Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/246737/Gau-9487.inp" -scrdir="/scratch/webmo-13362/246737/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Mar-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- s-cis trans trans C16H14 diphenyl butadiene ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 C 3 B9 4 A8 5 D7 0 C 10 B10 3 A9 4 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 19 D21 0 H 13 B24 12 A23 11 D22 0 H 12 B25 11 A24 10 D23 0 H 11 B26 10 A25 3 D24 0 H 10 B27 3 A26 4 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.39308 B2 1.40867 B3 1.41029 B4 1.39062 B5 1.39538 B6 1.08653 B7 1.087 B8 1.086 B9 1.46281 B10 1.35348 B11 1.45499 B12 1.35348 B13 1.46281 B14 1.41029 B15 1.39062 B16 1.39877 B17 1.39538 B18 1.39308 B19 1.08776 B20 1.08688 B21 1.08653 B22 1.087 B23 1.086 B24 1.08959 B25 1.08847 B26 1.08847 B27 1.08959 B28 1.08776 B29 1.08688 A1 121.40538 A2 117.63181 A3 120.97833 A4 120.09824 A5 120.36976 A6 119.94818 A7 119.09718 A8 123.67548 A9 127.21595 A10 127.31316 A11 127.31316 A12 127.21595 A13 123.67548 A14 120.97833 A15 120.52116 A16 119.36507 A17 120.09824 A18 119.66065 A19 120.16958 A20 120.26517 A21 119.53065 A22 119.92449 A23 118.47569 A24 114.34516 A25 118.34167 A26 114.30836 A27 119.66065 A28 119.73218 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 0. D11 180. D12 0. D13 180. D14 0. D15 0. D16 0. D17 180. D18 180. D19 180. D20 180. D21 180. D22 0. D23 180. D24 0. D25 180. D26 180. D27 180. The following ModRedundant input section has been read: D 10 11 12 13 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 estimate D2E/DX2 ! ! R2 R(1,6) 1.3954 estimate D2E/DX2 ! ! R3 R(1,30) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.4087 estimate D2E/DX2 ! ! R5 R(2,29) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.4103 estimate D2E/DX2 ! ! R7 R(3,10) 1.4628 estimate D2E/DX2 ! ! R8 R(4,5) 1.3906 estimate D2E/DX2 ! ! R9 R(4,9) 1.086 estimate D2E/DX2 ! ! R10 R(5,6) 1.3988 estimate D2E/DX2 ! ! R11 R(5,8) 1.087 estimate D2E/DX2 ! ! R12 R(6,7) 1.0865 estimate D2E/DX2 ! ! R13 R(10,11) 1.3535 estimate D2E/DX2 ! ! R14 R(10,28) 1.0896 estimate D2E/DX2 ! ! R15 R(11,12) 1.455 estimate D2E/DX2 ! ! R16 R(11,27) 1.0885 estimate D2E/DX2 ! ! R17 R(12,13) 1.3535 estimate D2E/DX2 ! ! R18 R(12,26) 1.0885 estimate D2E/DX2 ! ! R19 R(13,14) 1.4628 estimate D2E/DX2 ! ! R20 R(13,25) 1.0896 estimate D2E/DX2 ! ! R21 R(14,15) 1.4103 estimate D2E/DX2 ! ! R22 R(14,19) 1.4087 estimate D2E/DX2 ! ! R23 R(15,16) 1.3906 estimate D2E/DX2 ! ! R24 R(15,24) 1.086 estimate D2E/DX2 ! ! R25 R(16,17) 1.3988 estimate D2E/DX2 ! ! R26 R(16,23) 1.087 estimate D2E/DX2 ! ! R27 R(17,18) 1.3954 estimate D2E/DX2 ! ! R28 R(17,22) 1.0865 estimate D2E/DX2 ! ! R29 R(18,19) 1.3931 estimate D2E/DX2 ! ! R30 R(18,21) 1.0869 estimate D2E/DX2 ! ! R31 R(19,20) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0982 estimate D2E/DX2 ! ! A2 A(2,1,30) 119.7322 estimate D2E/DX2 ! ! A3 A(6,1,30) 120.1696 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4054 estimate D2E/DX2 ! ! A5 A(1,2,29) 119.6607 estimate D2E/DX2 ! ! A6 A(3,2,29) 118.934 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.6318 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.6927 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.6755 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.9783 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9245 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.0972 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5212 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.5307 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.9482 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3651 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.3698 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.2652 estimate D2E/DX2 ! ! A19 A(3,10,11) 127.2159 estimate D2E/DX2 ! ! A20 A(3,10,28) 114.3084 estimate D2E/DX2 ! ! A21 A(11,10,28) 118.4757 estimate D2E/DX2 ! ! A22 A(10,11,12) 127.3132 estimate D2E/DX2 ! ! A23 A(10,11,27) 118.3417 estimate D2E/DX2 ! ! A24 A(12,11,27) 114.3452 estimate D2E/DX2 ! ! A25 A(11,12,13) 127.3132 estimate D2E/DX2 ! ! A26 A(11,12,26) 114.3452 estimate D2E/DX2 ! ! A27 A(13,12,26) 118.3417 estimate D2E/DX2 ! ! A28 A(12,13,14) 127.2159 estimate D2E/DX2 ! ! A29 A(12,13,25) 118.4757 estimate D2E/DX2 ! ! A30 A(14,13,25) 114.3084 estimate D2E/DX2 ! ! A31 A(13,14,15) 123.6755 estimate D2E/DX2 ! ! A32 A(13,14,19) 118.6927 estimate D2E/DX2 ! ! A33 A(15,14,19) 117.6318 estimate D2E/DX2 ! ! A34 A(14,15,16) 120.9783 estimate D2E/DX2 ! ! A35 A(14,15,24) 119.9245 estimate D2E/DX2 ! ! A36 A(16,15,24) 119.0972 estimate D2E/DX2 ! ! A37 A(15,16,17) 120.5212 estimate D2E/DX2 ! ! A38 A(15,16,23) 119.5307 estimate D2E/DX2 ! ! A39 A(17,16,23) 119.9482 estimate D2E/DX2 ! ! A40 A(16,17,18) 119.3651 estimate D2E/DX2 ! ! A41 A(16,17,22) 120.2652 estimate D2E/DX2 ! ! A42 A(18,17,22) 120.3698 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.0982 estimate D2E/DX2 ! ! A44 A(17,18,21) 120.1696 estimate D2E/DX2 ! ! A45 A(19,18,21) 119.7322 estimate D2E/DX2 ! ! A46 A(14,19,18) 121.4054 estimate D2E/DX2 ! ! A47 A(14,19,20) 118.934 estimate D2E/DX2 ! ! A48 A(18,19,20) 119.6607 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,29) 180.0 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(30,1,2,29) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(30,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(30,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(29,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(29,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,11) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,10,28) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,10,28) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(3,10,11,12) 180.0 estimate D2E/DX2 ! ! D30 D(3,10,11,27) 0.0 estimate D2E/DX2 ! ! D31 D(28,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(28,10,11,27) 180.0 estimate D2E/DX2 ! ! D33 D(10,11,12,13) 0.0 Scan ! ! D34 D(10,11,12,26) 180.0 estimate D2E/DX2 ! ! D35 D(27,11,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(27,11,12,26) 0.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,25) 0.0 estimate D2E/DX2 ! ! D39 D(26,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(26,12,13,25) 180.0 estimate D2E/DX2 ! ! D41 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D42 D(12,13,14,19) 180.0 estimate D2E/DX2 ! ! D43 D(25,13,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(25,13,14,19) 0.0 estimate D2E/DX2 ! ! D45 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D46 D(13,14,15,24) 0.0 estimate D2E/DX2 ! ! D47 D(19,14,15,16) 0.0 estimate D2E/DX2 ! ! D48 D(19,14,15,24) 180.0 estimate D2E/DX2 ! ! D49 D(13,14,19,18) 180.0 estimate D2E/DX2 ! ! D50 D(13,14,19,20) 0.0 estimate D2E/DX2 ! ! D51 D(15,14,19,18) 0.0 estimate D2E/DX2 ! ! D52 D(15,14,19,20) 180.0 estimate D2E/DX2 ! ! D53 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D54 D(14,15,16,23) 180.0 estimate D2E/DX2 ! ! D55 D(24,15,16,17) 180.0 estimate D2E/DX2 ! ! D56 D(24,15,16,23) 0.0 estimate D2E/DX2 ! ! D57 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D58 D(15,16,17,22) 180.0 estimate D2E/DX2 ! ! D59 D(23,16,17,18) 180.0 estimate D2E/DX2 ! ! D60 D(23,16,17,22) 0.0 estimate D2E/DX2 ! ! D61 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D62 D(16,17,18,21) 180.0 estimate D2E/DX2 ! ! D63 D(22,17,18,19) 180.0 estimate D2E/DX2 ! ! D64 D(22,17,18,21) 0.0 estimate D2E/DX2 ! ! D65 D(17,18,19,14) 0.0 estimate D2E/DX2 ! ! D66 D(17,18,19,20) 180.0 estimate D2E/DX2 ! ! D67 D(21,18,19,14) 180.0 estimate D2E/DX2 ! ! D68 D(21,18,19,20) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 101 Number of steps in this run= 157 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393082 3 6 0 1.202301 0.000000 2.127125 4 6 0 2.411629 0.000000 1.401556 5 6 0 2.412005 0.000000 0.010941 6 6 0 1.207238 0.000000 -0.699762 7 1 0 1.212387 0.000000 -1.786279 8 1 0 3.357938 0.000000 -0.524572 9 1 0 3.360426 0.000000 1.929925 10 6 0 1.133070 0.000000 3.588291 11 6 0 2.170981 0.000000 4.457000 12 6 0 2.104586 0.000000 5.910477 13 6 0 0.991797 0.000000 6.680942 14 6 0 0.927525 0.000000 8.142334 15 6 0 2.065666 0.000000 8.975136 16 6 0 1.939258 0.000000 10.359995 17 6 0 0.674713 0.000000 10.957898 18 6 0 -0.463699 0.000000 10.150987 19 6 0 -0.336692 0.000000 8.763706 20 1 0 -1.228910 0.000000 8.141481 21 1 0 -1.452712 0.000000 10.601732 22 1 0 0.580783 0.000000 12.040360 23 1 0 2.832428 0.000000 10.979518 24 1 0 3.058683 0.000000 8.535469 25 1 0 0.019476 0.000000 6.189220 26 1 0 3.074759 0.000000 6.403965 27 1 0 3.182105 0.000000 4.054018 28 1 0 0.119968 0.000000 3.989318 29 1 0 -0.945231 0.000000 1.931373 30 1 0 -0.943800 0.000000 -0.539037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.443397 1.408668 0.000000 4 C 2.789321 2.411643 1.410292 0.000000 5 C 2.412030 2.779943 2.437544 1.390615 0.000000 6 C 1.395381 2.416075 2.826891 2.422002 1.398772 7 H 2.158860 3.402679 3.913417 3.405947 2.160807 8 H 3.398665 3.866929 3.417348 2.146036 1.086997 9 H 3.875187 3.403037 2.167116 1.085998 2.140562 10 C 3.762935 2.470382 1.462805 2.533085 3.799093 11 C 4.957622 3.755097 2.523224 3.064907 4.452588 12 C 6.273995 4.983587 3.889456 4.519363 5.907540 13 C 6.754158 5.380067 4.558680 5.466977 6.819524 14 C 8.194993 6.812687 6.021482 6.902221 8.265788 15 C 9.209780 7.858404 6.902221 7.581478 8.970884 16 C 10.539934 9.174216 8.265788 8.970884 10.359846 17 C 10.978650 9.588584 8.846519 9.712906 11.083955 18 C 10.161572 8.770171 8.194993 9.209780 10.539934 19 C 8.770171 7.378310 6.812687 7.858404 9.174216 20 H 8.233707 6.859381 6.487161 7.660294 8.908532 21 H 10.700799 9.322532 8.880769 9.978796 11.273904 22 H 12.054359 10.663106 9.932699 10.795191 12.168004 23 H 11.338980 9.996119 9.001232 9.587201 10.976631 24 H 9.066961 7.769764 6.671809 7.163198 8.549022 25 H 6.189251 4.796177 4.230803 5.352020 6.625356 26 H 7.103866 5.879039 4.668775 5.046171 6.427286 27 H 5.153723 4.148057 2.762705 2.762099 4.115766 28 H 3.991122 2.599006 2.153882 3.456620 4.591397 29 H 2.150270 1.087759 2.156436 3.398413 3.867699 30 H 1.086885 2.150312 3.422596 3.876183 3.400574 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157823 2.489035 0.000000 9 H 3.398746 4.292348 2.454499 0.000000 10 C 4.288694 5.375156 4.676075 2.776921 0.000000 11 C 5.246046 6.316443 5.121028 2.793007 1.353483 12 C 6.670868 7.748295 6.555970 4.173958 2.517219 13 C 7.383847 8.470094 7.584066 5.308725 3.095876 14 C 8.846519 9.932699 9.001232 6.671809 4.558680 15 C 9.712906 10.795191 9.587201 7.163198 5.466977 16 C 11.083955 12.168004 10.976631 8.549022 6.819524 17 C 11.669816 12.755514 11.791811 9.418988 7.383847 18 C 10.978650 12.054359 11.338980 9.066961 6.754158 19 C 9.588584 10.663106 9.996119 7.769764 5.380067 20 H 9.170735 10.223519 9.805082 7.723045 5.129375 21 H 11.610301 12.671447 12.121757 9.917990 7.474933 22 H 12.755514 13.841058 12.868182 10.485576 8.470094 23 H 11.791811 12.868182 11.516086 9.064982 7.584066 24 H 9.418988 10.485576 9.064982 6.612432 5.308725 25 H 6.990626 8.064219 7.498022 5.413274 2.829298 26 H 7.345105 8.399318 6.934322 4.483151 3.420260 27 H 5.147672 6.163511 4.581965 2.131564 2.101296 28 H 4.813484 5.878002 5.555146 3.839488 1.089587 29 H 3.399410 4.298401 4.954687 4.305658 2.657953 30 H 2.157033 2.490934 4.301761 4.962069 4.620413 11 12 13 14 15 11 C 0.000000 12 C 1.454992 0.000000 13 C 2.517219 1.353483 0.000000 14 C 3.889456 2.523224 1.462805 0.000000 15 C 4.519363 3.064907 2.533085 1.410292 0.000000 16 C 5.907540 4.452588 3.799093 2.437544 1.390615 17 C 6.670868 5.246046 4.288694 2.826891 2.422002 18 C 6.273995 4.957622 3.762935 2.443397 2.789321 19 C 4.983587 3.755097 2.470382 1.408668 2.411643 20 H 5.013447 4.011181 2.657953 2.156436 3.398413 21 H 7.133644 5.887465 4.620413 3.422596 3.876183 22 H 7.748295 6.316443 5.375156 3.913417 3.405947 23 H 6.555970 5.121028 4.676075 3.417348 2.146036 24 H 4.173958 2.793007 2.776921 2.167116 1.085998 25 H 2.762166 2.103659 1.089587 2.153882 3.456620 26 H 2.146506 1.088470 2.101296 2.762705 2.762099 27 H 1.088470 2.146506 3.420260 4.668775 5.046171 28 H 2.103659 2.762166 2.829298 4.230803 5.352020 29 H 4.011181 5.013447 5.129375 6.487161 7.660294 30 H 5.887465 7.133644 7.474933 8.880769 9.978796 16 17 18 19 20 16 C 0.000000 17 C 1.398772 0.000000 18 C 2.412030 1.395381 0.000000 19 C 2.779943 2.416075 1.393082 0.000000 20 H 3.867699 3.399410 2.150270 1.087759 0.000000 21 H 3.400574 2.157033 1.086885 2.150312 2.470410 22 H 2.160807 1.086530 2.158860 3.402679 4.298401 23 H 1.086997 2.157823 3.398665 3.866929 4.954687 24 H 2.140562 3.398746 3.875187 3.403037 4.305658 25 H 4.591397 4.813484 3.991122 2.599006 2.317281 26 H 4.115766 5.147672 5.153723 4.148057 4.641178 27 H 6.427286 7.345105 7.103866 5.879039 6.013685 28 H 6.625356 6.990626 6.189251 4.796177 4.365768 29 H 8.908532 9.170735 8.233707 6.859381 6.216584 30 H 11.273904 11.610301 10.700799 9.322532 8.685198 21 22 23 24 25 21 H 0.000000 22 H 2.490934 0.000000 23 H 4.301761 2.489035 0.000000 24 H 4.962069 4.292348 2.454499 0.000000 25 H 4.651623 5.878002 5.555146 3.839488 0.000000 26 H 6.174078 6.163511 4.581965 2.131564 3.062821 27 H 8.022100 8.399318 6.934322 4.483151 3.815929 28 H 6.796862 8.064219 7.498022 5.413274 2.202196 29 H 8.685198 10.223519 9.805082 7.723045 4.365767 30 H 11.152386 12.671447 12.121757 9.917990 6.796862 26 27 28 29 30 26 H 0.000000 27 H 2.352398 0.000000 28 H 3.815929 3.062821 0.000000 29 H 6.013685 4.641178 2.317281 0.000000 30 H 8.022100 6.174078 4.651623 2.470410 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C2V[SGV(C16H14)] Deg. of freedom 29 Full point group C2V NOp 4 Rotational constants (GHZ): 2.3588412 0.1525599 0.1432924 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1566108968 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111009600 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19898 -10.19898 -10.19239 -10.19218 -10.19156 Alpha occ. eigenvalues -- -10.19142 -10.19013 -10.19013 -10.18969 -10.18969 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18895 -10.18894 -10.18881 Alpha occ. eigenvalues -- -10.18880 -0.85664 -0.85471 -0.81016 -0.77792 Alpha occ. eigenvalues -- -0.74603 -0.74369 -0.74201 -0.69949 -0.64276 Alpha occ. eigenvalues -- -0.61100 -0.60383 -0.59327 -0.57518 -0.53264 Alpha occ. eigenvalues -- -0.52133 -0.50400 -0.47867 -0.46330 -0.45816 Alpha occ. eigenvalues -- -0.44231 -0.43763 -0.42048 -0.41946 -0.41385 Alpha occ. eigenvalues -- -0.41290 -0.37390 -0.37376 -0.36982 -0.36322 Alpha occ. eigenvalues -- -0.34773 -0.34153 -0.33880 -0.33184 -0.32501 Alpha occ. eigenvalues -- -0.28620 -0.24997 -0.24986 -0.24609 -0.19176 Alpha virt. eigenvalues -- -0.06300 -0.00319 0.00190 0.00381 0.04620 Alpha virt. eigenvalues -- 0.08930 0.09377 0.09624 0.10549 0.12468 Alpha virt. eigenvalues -- 0.12566 0.14696 0.15477 0.16354 0.16803 Alpha virt. eigenvalues -- 0.17301 0.17821 0.18364 0.18758 0.21076 Alpha virt. eigenvalues -- 0.21217 0.26098 0.26196 0.27434 0.28211 Alpha virt. eigenvalues -- 0.29992 0.30435 0.31432 0.33106 0.33834 Alpha virt. eigenvalues -- 0.35096 0.37019 0.41280 0.42132 0.44049 Alpha virt. eigenvalues -- 0.49024 0.50931 0.50968 0.52065 0.52745 Alpha virt. eigenvalues -- 0.54120 0.54973 0.55235 0.56194 0.56995 Alpha virt. eigenvalues -- 0.57430 0.57550 0.57904 0.58141 0.59162 Alpha virt. eigenvalues -- 0.59269 0.59856 0.59965 0.60310 0.60434 Alpha virt. eigenvalues -- 0.61495 0.61706 0.61864 0.62564 0.62641 Alpha virt. eigenvalues -- 0.63665 0.64848 0.65317 0.65771 0.66776 Alpha virt. eigenvalues -- 0.68229 0.71155 0.72585 0.74948 0.77150 Alpha virt. eigenvalues -- 0.78508 0.81172 0.82397 0.83303 0.83432 Alpha virt. eigenvalues -- 0.83904 0.84216 0.84599 0.85252 0.86173 Alpha virt. eigenvalues -- 0.88868 0.90597 0.90974 0.92170 0.92251 Alpha virt. eigenvalues -- 0.94199 0.94222 0.94937 0.94943 0.97471 Alpha virt. eigenvalues -- 0.98283 1.00890 1.01929 1.04249 1.05327 Alpha virt. eigenvalues -- 1.05940 1.09425 1.11362 1.11880 1.13830 Alpha virt. eigenvalues -- 1.16440 1.18188 1.18506 1.19923 1.22409 Alpha virt. eigenvalues -- 1.23131 1.25139 1.25708 1.28909 1.32100 Alpha virt. eigenvalues -- 1.32458 1.32640 1.36265 1.43439 1.43518 Alpha virt. eigenvalues -- 1.43989 1.44031 1.46210 1.46512 1.47695 Alpha virt. eigenvalues -- 1.48361 1.49361 1.49362 1.51359 1.51456 Alpha virt. eigenvalues -- 1.51558 1.52648 1.57805 1.58459 1.68811 Alpha virt. eigenvalues -- 1.73687 1.78022 1.79699 1.80676 1.80990 Alpha virt. eigenvalues -- 1.82121 1.84877 1.88046 1.89865 1.90044 Alpha virt. eigenvalues -- 1.91230 1.92027 1.92050 1.95480 1.97789 Alpha virt. eigenvalues -- 1.97956 2.00725 2.03609 2.05219 2.05502 Alpha virt. eigenvalues -- 2.09291 2.11178 2.12358 2.13922 2.14264 Alpha virt. eigenvalues -- 2.14348 2.15850 2.16348 2.17146 2.21488 Alpha virt. eigenvalues -- 2.24662 2.25168 2.26681 2.28552 2.31013 Alpha virt. eigenvalues -- 2.31376 2.31675 2.36396 2.36426 2.41364 Alpha virt. eigenvalues -- 2.47567 2.49986 2.52156 2.53065 2.57306 Alpha virt. eigenvalues -- 2.59059 2.59456 2.64034 2.65101 2.65657 Alpha virt. eigenvalues -- 2.67078 2.68862 2.72631 2.73884 2.75074 Alpha virt. eigenvalues -- 2.75670 2.76551 2.77854 2.84795 2.89903 Alpha virt. eigenvalues -- 2.94419 3.00838 3.15662 3.17406 3.23923 Alpha virt. eigenvalues -- 3.41578 3.43698 4.07073 4.08485 4.09409 Alpha virt. eigenvalues -- 4.10521 4.11580 4.12021 4.12565 4.20452 Alpha virt. eigenvalues -- 4.22560 4.33018 4.33027 4.36781 4.42404 Alpha virt. eigenvalues -- 4.51818 4.71159 4.73170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873447 0.507946 -0.010913 -0.043112 -0.024792 0.547443 2 C 0.507946 5.045540 0.504457 -0.062927 -0.046556 -0.034900 3 C -0.010913 0.504457 4.584220 0.523150 -0.009457 -0.033658 4 C -0.043112 -0.062927 0.523150 5.027271 0.521209 -0.036450 5 C -0.024792 -0.046556 -0.009457 0.521209 4.870254 0.541726 6 C 0.547443 -0.034900 -0.033658 -0.036450 0.541726 4.862359 7 H -0.042879 0.004662 0.000670 0.004730 -0.042866 0.358913 8 H 0.004568 0.000877 0.003157 -0.038911 0.357405 -0.042984 9 H 0.000233 0.006524 -0.036401 0.350183 -0.048963 0.004893 10 C 0.006356 -0.040264 0.400583 -0.066848 0.007170 0.000464 11 C -0.000299 0.007506 -0.010944 -0.015363 0.000149 0.000020 12 C 0.000002 -0.000196 0.003209 0.000447 -0.000002 0.000000 13 C 0.000000 0.000017 0.000228 -0.000012 0.000000 0.000000 14 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000006 0.000120 0.000001 0.000000 0.000000 26 H 0.000000 0.000001 -0.000103 0.000002 0.000000 0.000000 27 H 0.000008 0.000125 -0.013034 0.003567 0.000114 -0.000007 28 H 0.000338 -0.010436 -0.044318 0.006445 -0.000155 -0.000008 29 H -0.046481 0.353103 -0.044320 0.006293 0.000319 0.004827 30 H 0.357280 -0.038663 0.003342 0.000807 0.004612 -0.043038 7 8 9 10 11 12 1 C -0.042879 0.004568 0.000233 0.006356 -0.000299 0.000002 2 C 0.004662 0.000877 0.006524 -0.040264 0.007506 -0.000196 3 C 0.000670 0.003157 -0.036401 0.400583 -0.010944 0.003209 4 C 0.004730 -0.038911 0.350183 -0.066848 -0.015363 0.000447 5 C -0.042866 0.357405 -0.048963 0.007170 0.000149 -0.000002 6 C 0.358913 -0.042984 0.004893 0.000464 0.000020 0.000000 7 H 0.597980 -0.005413 -0.000179 0.000006 0.000000 0.000000 8 H -0.005413 0.596918 -0.005602 -0.000186 0.000004 0.000000 9 H -0.000179 -0.005602 0.604736 -0.014720 0.005226 0.000039 10 C 0.000006 -0.000186 -0.014720 5.059740 0.569832 -0.019246 11 C 0.000000 0.000004 0.005226 0.569832 4.936747 0.415168 12 C 0.000000 0.000000 0.000039 -0.019246 0.415168 4.936817 13 C 0.000000 0.000000 0.000002 -0.020124 -0.019248 0.569848 14 C 0.000000 0.000000 0.000000 0.000228 0.003209 -0.010948 15 C 0.000000 0.000000 0.000000 -0.000012 0.000447 -0.015371 16 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000148 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 18 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000299 19 C 0.000000 0.000000 0.000000 0.000017 -0.000196 0.007508 20 H 0.000000 0.000000 0.000000 -0.000002 -0.000005 0.000232 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 24 H 0.000000 0.000000 0.000000 0.000002 0.000039 0.005227 25 H 0.000000 0.000000 0.000001 0.004359 -0.011744 -0.056967 26 H 0.000000 0.000000 0.000007 0.005640 -0.042071 0.355292 27 H 0.000000 0.000007 0.004887 -0.054516 0.355292 -0.042073 28 H 0.000000 0.000003 -0.000066 0.348875 -0.056975 -0.011742 29 H -0.000180 0.000018 -0.000173 -0.010858 0.000232 -0.000005 30 H -0.005464 -0.000189 0.000017 -0.000169 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000228 -0.000001 0.000000 0.000000 0.000000 0.000000 4 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.020124 0.000228 -0.000012 0.000000 0.000000 0.000000 11 C -0.019248 0.003209 0.000447 -0.000002 0.000000 0.000002 12 C 0.569848 -0.010948 -0.015371 0.000148 0.000020 -0.000299 13 C 5.059798 0.400549 -0.066858 0.007170 0.000465 0.006360 14 C 0.400549 4.584169 0.523114 -0.009454 -0.033644 -0.010897 15 C -0.066858 0.523114 5.027332 0.521207 -0.036450 -0.043120 16 C 0.007170 -0.009454 0.521207 4.870255 0.541747 -0.024788 17 C 0.000465 -0.033644 -0.036450 0.541747 4.862338 0.547429 18 C 0.006360 -0.010897 -0.043120 -0.024788 0.547429 4.873467 19 C -0.040248 0.504458 -0.062946 -0.046547 -0.034907 0.507917 20 H -0.010862 -0.044307 0.006295 0.000319 0.004826 -0.046485 21 H -0.000170 0.003341 0.000808 0.004612 -0.043040 0.357277 22 H 0.000006 0.000670 0.004731 -0.042865 0.358912 -0.042883 23 H -0.000186 0.003156 -0.038908 0.357405 -0.042979 0.004568 24 H -0.014717 -0.036411 0.350185 -0.048957 0.004892 0.000233 25 H 0.348868 -0.044321 0.006447 -0.000155 -0.000008 0.000338 26 H -0.054504 -0.013039 0.003568 0.000114 -0.000007 0.000008 27 H 0.005640 -0.000103 0.000002 0.000000 0.000000 0.000000 28 H 0.004359 0.000120 0.000001 0.000000 0.000000 0.000000 29 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000017 -0.000002 0.000000 0.000000 0.000000 0.000002 11 C -0.000196 -0.000005 0.000000 0.000000 0.000000 0.000039 12 C 0.007508 0.000232 0.000002 0.000000 0.000004 0.005227 13 C -0.040248 -0.010862 -0.000170 0.000006 -0.000186 -0.014717 14 C 0.504458 -0.044307 0.003341 0.000670 0.003156 -0.036411 15 C -0.062946 0.006295 0.000808 0.004731 -0.038908 0.350185 16 C -0.046547 0.000319 0.004612 -0.042865 0.357405 -0.048957 17 C -0.034907 0.004826 -0.043040 0.358912 -0.042979 0.004892 18 C 0.507917 -0.046485 0.357277 -0.042883 0.004568 0.000233 19 C 5.045602 0.353098 -0.038662 0.004663 0.000877 0.006522 20 H 0.353098 0.607229 -0.005696 -0.000180 0.000018 -0.000173 21 H -0.038662 -0.005696 0.596736 -0.005464 -0.000189 0.000017 22 H 0.004663 -0.000180 -0.005464 0.597991 -0.005414 -0.000179 23 H 0.000877 0.000018 -0.000189 -0.005414 0.596900 -0.005601 24 H 0.006522 -0.000173 0.000017 -0.000179 -0.005601 0.604738 25 H -0.010435 0.008245 -0.000010 0.000000 0.000003 -0.000066 26 H 0.000125 0.000007 0.000000 0.000000 0.000007 0.004888 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000007 28 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000001 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000008 0.000338 -0.046481 0.357280 2 C -0.000006 0.000001 0.000125 -0.010436 0.353103 -0.038663 3 C 0.000120 -0.000103 -0.013034 -0.044318 -0.044320 0.003342 4 C 0.000001 0.000002 0.003567 0.006445 0.006293 0.000807 5 C 0.000000 0.000000 0.000114 -0.000155 0.000319 0.004612 6 C 0.000000 0.000000 -0.000007 -0.000008 0.004827 -0.043038 7 H 0.000000 0.000000 0.000000 0.000000 -0.000180 -0.005464 8 H 0.000000 0.000000 0.000007 0.000003 0.000018 -0.000189 9 H 0.000001 0.000007 0.004887 -0.000066 -0.000173 0.000017 10 C 0.004359 0.005640 -0.054516 0.348875 -0.010858 -0.000169 11 C -0.011744 -0.042071 0.355292 -0.056975 0.000232 0.000002 12 C -0.056967 0.355292 -0.042073 -0.011742 -0.000005 0.000000 13 C 0.348868 -0.054504 0.005640 0.004359 -0.000002 0.000000 14 C -0.044321 -0.013039 -0.000103 0.000120 0.000000 0.000000 15 C 0.006447 0.003568 0.000002 0.000001 0.000000 0.000000 16 C -0.000155 0.000114 0.000000 0.000000 0.000000 0.000000 17 C -0.000008 -0.000007 0.000000 0.000000 0.000000 0.000000 18 C 0.000338 0.000008 0.000000 0.000000 0.000000 0.000000 19 C -0.010435 0.000125 0.000001 -0.000006 0.000000 0.000000 20 H 0.008245 0.000007 0.000000 0.000000 0.000000 0.000000 21 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 0.000007 0.000000 0.000000 0.000000 0.000000 24 H -0.000066 0.004888 0.000007 0.000001 0.000000 0.000000 25 H 0.617042 0.006549 0.000013 0.004645 0.000000 0.000000 26 H 0.006549 0.615810 -0.007229 0.000013 0.000000 0.000000 27 H 0.000013 -0.007229 0.615835 0.006549 0.000007 0.000000 28 H 0.004645 0.000013 0.006549 0.617048 0.008246 -0.000010 29 H 0.000000 0.000000 0.000007 0.008246 0.607235 -0.005697 30 H 0.000000 0.000000 0.000000 -0.000010 -0.005697 0.596726 Mulliken charges: 1 1 C -0.129145 2 C -0.196812 3 C 0.180011 4 C -0.180483 5 C -0.130166 6 C -0.129599 7 H 0.130020 8 H 0.130328 9 H 0.129356 10 C -0.176325 11 C -0.137028 12 C -0.137115 13 C -0.176376 14 C 0.180113 15 C -0.180469 16 C -0.130209 17 C -0.129592 18 C -0.129128 19 C -0.196841 20 H 0.127442 21 H 0.130439 22 H 0.130013 23 H 0.130340 24 H 0.129354 25 H 0.127084 26 H 0.124922 27 H 0.124910 28 H 0.127075 29 H 0.127435 30 H 0.130444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001299 2 C -0.069376 3 C 0.180011 4 C -0.051127 5 C 0.000163 6 C 0.000421 10 C -0.049250 11 C -0.012117 12 C -0.012193 13 C -0.049292 14 C 0.180113 15 C -0.051115 16 C 0.000132 17 C 0.000421 18 C 0.001311 19 C -0.069399 Electronic spatial extent (au): = 17952.5253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0125 Y= 0.0000 Z= 0.0006 Tot= 0.0125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1084 YY= -100.7736 ZZ= -80.5523 XY= 0.0000 XZ= -0.0069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7030 YY= -12.9622 ZZ= 7.2592 XY= 0.0000 XZ= -0.0069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.6901 YYY= 0.0000 ZZZ= -1241.9221 XYY= -116.2095 XXY= 0.0000 XXZ= -422.0423 XZZ= -93.7254 YZZ= 0.0000 YYZ= -517.8509 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1334.3460 YYYY= -104.5241 ZZZZ= -20781.5621 XXXY= 0.0000 XXXZ= -1288.4056 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1276.3980 ZZZY= 0.0000 XXYY= -286.3095 XXZZ= -3738.5488 YYZZ= -4328.6927 XXYZ= 0.0000 YYXZ= -527.8087 ZZXY= 0.0000 N-N= 8.731566108968D+02 E-N=-3.176582980323D+03 KE= 6.119922666970D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023467 0.000000000 0.000002424 2 6 0.000049324 0.000000000 0.000010704 3 6 0.000012278 0.000000000 -0.000012616 4 6 0.000014221 0.000000000 0.000021263 5 6 -0.000044586 0.000000000 -0.000019793 6 6 0.000003181 0.000000000 -0.000006290 7 1 0.000001590 0.000000000 0.000000836 8 1 -0.000001950 0.000000000 -0.000000223 9 1 -0.000015631 0.000000000 -0.000037934 10 6 -0.000000634 0.000000000 0.000060563 11 6 -0.000013376 0.000000000 0.000011425 12 6 0.000044719 0.000000000 -0.000038908 13 6 -0.000015803 0.000000000 0.000036114 14 6 -0.000000840 0.000000000 0.000012794 15 6 0.000016826 0.000000000 -0.000027406 16 6 -0.000006592 0.000000000 -0.000009175 17 6 -0.000004335 0.000000000 -0.000007575 18 6 -0.000026182 0.000000000 0.000004464 19 6 0.000009205 0.000000000 0.000006233 20 1 -0.000007096 0.000000000 0.000022015 21 1 -0.000001565 0.000000000 -0.000008541 22 1 0.000002275 0.000000000 0.000000719 23 1 0.000003041 0.000000000 0.000001041 24 1 -0.000037148 0.000000000 -0.000004343 25 1 -0.000039926 0.000000000 -0.000039500 26 1 0.000056965 0.000000000 0.000010891 27 1 0.000002240 0.000000000 0.000038569 28 1 0.000027737 0.000000000 -0.000041570 29 1 -0.000002712 0.000000000 0.000012276 30 1 -0.000001761 0.000000000 0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060563 RMS 0.000018904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288547 RMS 0.000051696 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01258 0.01258 0.01715 0.01748 0.01748 Eigenvalues --- 0.01990 0.01990 0.02007 0.02007 0.02056 Eigenvalues --- 0.02066 0.02066 0.02085 0.02085 0.02125 Eigenvalues --- 0.02125 0.02133 0.02133 0.02148 0.02148 Eigenvalues --- 0.02165 0.02165 0.02170 0.02170 0.02704 Eigenvalues --- 0.02704 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23463 0.23463 Eigenvalues --- 0.25000 0.25000 0.34860 0.34860 0.34990 Eigenvalues --- 0.34990 0.35073 0.35073 0.35162 0.35162 Eigenvalues --- 0.35175 0.35175 0.35217 0.35217 0.35279 Eigenvalues --- 0.35279 0.36615 0.36615 0.37598 0.41082 Eigenvalues --- 0.41082 0.41626 0.41626 0.44828 0.44828 Eigenvalues --- 0.45273 0.45273 0.46356 0.46356 0.47028 Eigenvalues --- 0.47028 0.54287 0.542871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69651484D-06 EMin= 1.25796458D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415293 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00002 0.00000 -0.00005 -0.00005 2.63250 R2 2.63689 -0.00002 0.00000 -0.00005 -0.00005 2.63684 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66200 -0.00003 0.00000 -0.00006 -0.00006 2.66193 R5 2.05557 0.00001 0.00000 0.00002 0.00002 2.05559 R6 2.66507 0.00000 0.00000 0.00001 0.00001 2.66508 R7 2.76430 0.00003 0.00000 0.00007 0.00007 2.76438 R8 2.62788 0.00004 0.00000 0.00009 0.00009 2.62797 R9 2.05224 -0.00003 0.00000 -0.00009 -0.00009 2.05215 R10 2.64330 -0.00001 0.00000 -0.00001 -0.00001 2.64329 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55771 -0.00001 0.00000 -0.00001 -0.00001 2.55770 R14 2.05902 -0.00004 0.00000 -0.00012 -0.00012 2.05890 R15 2.74954 -0.00004 0.00000 -0.00011 -0.00011 2.74943 R16 2.05691 -0.00001 0.00000 -0.00003 -0.00003 2.05688 R17 2.55771 0.00008 0.00000 0.00015 0.00015 2.55786 R18 2.05691 0.00006 0.00000 0.00016 0.00016 2.05707 R19 2.76430 -0.00001 0.00000 -0.00002 -0.00002 2.76428 R20 2.05902 0.00005 0.00000 0.00015 0.00015 2.05917 R21 2.66507 -0.00005 0.00000 -0.00011 -0.00011 2.66495 R22 2.66200 0.00002 0.00000 0.00005 0.00005 2.66204 R23 2.62788 0.00000 0.00000 -0.00001 -0.00001 2.62788 R24 2.05224 -0.00003 0.00000 -0.00009 -0.00009 2.05215 R25 2.64330 0.00001 0.00000 0.00002 0.00002 2.64332 R26 2.05413 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63254 -0.00001 0.00000 -0.00003 -0.00003 2.63252 R30 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05555 A1 2.09611 -0.00002 0.00000 -0.00012 -0.00012 2.09599 A2 2.08972 0.00001 0.00000 0.00004 0.00004 2.08977 A3 2.09735 0.00001 0.00000 0.00007 0.00007 2.09743 A4 2.11892 0.00006 0.00000 0.00024 0.00024 2.11916 A5 2.08847 -0.00002 0.00000 -0.00006 -0.00006 2.08841 A6 2.07579 -0.00004 0.00000 -0.00018 -0.00018 2.07561 A7 2.05306 -0.00002 0.00000 -0.00009 -0.00009 2.05297 A8 2.07158 -0.00020 0.00000 -0.00081 -0.00081 2.07077 A9 2.15854 0.00022 0.00000 0.00090 0.00090 2.15944 A10 2.11147 -0.00003 0.00000 -0.00014 -0.00014 2.11133 A11 2.09308 0.00004 0.00000 0.00023 0.00023 2.09331 A12 2.07864 -0.00001 0.00000 -0.00010 -0.00010 2.07854 A13 2.10349 0.00003 0.00000 0.00017 0.00017 2.10366 A14 2.08620 -0.00002 0.00000 -0.00008 -0.00008 2.08613 A15 2.09349 -0.00002 0.00000 -0.00009 -0.00009 2.09340 A16 2.08331 -0.00001 0.00000 -0.00006 -0.00006 2.08325 A17 2.10085 0.00001 0.00000 0.00004 0.00004 2.10089 A18 2.09902 0.00001 0.00000 0.00002 0.00002 2.09905 A19 2.22034 0.00029 0.00000 0.00131 0.00131 2.22165 A20 1.99506 -0.00017 0.00000 -0.00084 -0.00084 1.99422 A21 2.06779 -0.00012 0.00000 -0.00047 -0.00047 2.06732 A22 2.22203 -0.00022 0.00000 -0.00098 -0.00098 2.22106 A23 2.06545 0.00015 0.00000 0.00072 0.00072 2.06618 A24 1.99570 0.00007 0.00000 0.00025 0.00025 1.99595 A25 2.22203 -0.00019 0.00000 -0.00086 -0.00086 2.22117 A26 1.99570 0.00008 0.00000 0.00033 0.00033 1.99603 A27 2.06545 0.00011 0.00000 0.00053 0.00053 2.06599 A28 2.22034 0.00007 0.00000 0.00031 0.00031 2.22064 A29 2.06779 -0.00005 0.00000 -0.00026 -0.00026 2.06753 A30 1.99506 -0.00002 0.00000 -0.00004 -0.00004 1.99502 A31 2.15854 -0.00003 0.00000 -0.00012 -0.00012 2.15842 A32 2.07158 0.00003 0.00000 0.00011 0.00011 2.07169 A33 2.05306 0.00001 0.00000 0.00002 0.00002 2.05308 A34 2.11147 0.00000 0.00000 -0.00003 -0.00003 2.11144 A35 2.09308 -0.00002 0.00000 -0.00011 -0.00011 2.09297 A36 2.07864 0.00002 0.00000 0.00014 0.00014 2.07877 A37 2.10349 0.00000 0.00000 0.00002 0.00002 2.10351 A38 2.08620 0.00000 0.00000 -0.00002 -0.00002 2.08619 A39 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A40 2.08331 0.00000 0.00000 0.00002 0.00002 2.08333 A41 2.09902 0.00000 0.00000 -0.00003 -0.00003 2.09900 A42 2.10085 0.00000 0.00000 0.00001 0.00001 2.10086 A43 2.09611 -0.00002 0.00000 -0.00007 -0.00007 2.09604 A44 2.09735 0.00002 0.00000 0.00009 0.00009 2.09744 A45 2.08972 0.00000 0.00000 -0.00002 -0.00002 2.08970 A46 2.11892 0.00001 0.00000 0.00004 0.00004 2.11897 A47 2.07579 0.00002 0.00000 0.00012 0.00012 2.07591 A48 2.08847 -0.00003 0.00000 -0.00016 -0.00016 2.08831 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014084 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-8.482575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002819 0.000000 0.004059 2 6 0 0.000976 0.000000 1.397112 3 6 0 1.205070 0.000000 2.128146 4 6 0 2.412530 0.000000 1.399461 5 6 0 2.409136 0.000000 0.008802 6 6 0 1.202571 0.000000 -0.698833 7 1 0 1.204933 0.000000 -1.785359 8 1 0 3.353652 0.000000 -0.529200 9 1 0 3.362765 0.000000 1.925142 10 6 0 1.138286 0.000000 3.589465 11 6 0 2.176508 0.000000 4.457793 12 6 0 2.109224 0.000000 5.911170 13 6 0 0.995237 0.000000 6.680039 14 6 0 0.928365 0.000000 8.141304 15 6 0 2.065080 0.000000 8.975953 16 6 0 1.936343 0.000000 10.360593 17 6 0 0.670795 0.000000 10.956400 18 6 0 -0.466293 0.000000 10.147620 19 6 0 -0.336910 0.000000 8.760574 20 1 0 -1.228155 0.000000 8.136972 21 1 0 -1.456081 0.000000 10.596652 22 1 0 0.575095 0.000000 12.038708 23 1 0 2.828484 0.000000 10.981605 24 1 0 3.058732 0.000000 8.537841 25 1 0 0.023699 0.000000 6.186592 26 1 0 3.079008 0.000000 6.405609 27 1 0 3.187760 0.000000 4.055181 28 1 0 0.125578 0.000000 3.991318 29 1 0 -0.942828 0.000000 1.937926 30 1 0 -0.948061 0.000000 -0.532447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.443510 1.408635 0.000000 4 C 2.789455 2.411555 1.410298 0.000000 5 C 2.411960 2.779683 2.437497 1.390663 0.000000 6 C 1.395357 2.415950 2.826980 2.422156 1.398766 7 H 2.158861 3.402592 3.913505 3.406078 2.160814 8 H 3.398567 3.866666 3.417293 2.146030 1.086994 9 H 3.875269 3.403004 2.167223 1.085949 2.140506 10 C 3.762613 2.469795 1.462845 2.533735 3.799501 11 C 4.958347 3.755090 2.524073 3.067425 4.455068 12 C 6.273332 4.982111 3.889572 4.521893 5.909983 13 C 6.750172 5.375674 4.556727 5.467469 6.819422 14 C 8.190352 6.807656 6.019521 6.903274 8.266213 15 C 9.207121 7.854893 6.901599 7.584454 8.973749 16 C 10.536515 9.170040 8.264862 8.973775 10.362582 17 C 10.973037 9.582726 8.844406 9.714356 11.084752 18 C 10.154144 8.762975 8.191790 9.209664 10.538678 19 C 8.762886 7.371210 6.809317 7.857824 9.172474 20 H 8.224702 6.851020 6.482791 7.658240 8.904888 21 H 10.691819 9.314213 8.876786 9.977699 11.271312 22 H 12.048517 10.657072 9.930565 10.796747 12.168909 23 H 11.336789 9.992863 9.001067 9.591167 10.980813 24 H 9.066340 7.767875 6.672350 7.167569 8.553741 25 H 6.182590 4.789534 4.226893 5.350059 6.622341 26 H 7.104752 5.878717 4.669939 5.050317 6.431785 27 H 5.156683 4.149810 2.764873 2.766555 4.120611 28 H 3.989325 2.597196 2.153302 3.456569 4.590759 29 H 2.150223 1.087771 2.156304 3.398289 3.867452 30 H 1.086886 2.150319 3.422678 3.876318 3.400547 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157759 2.488961 0.000000 9 H 3.398776 4.292325 2.454358 0.000000 10 C 4.288780 5.375237 4.676670 2.778179 0.000000 11 C 5.247794 6.318299 5.124037 2.796699 1.353476 12 C 6.671893 7.749471 6.559494 4.178491 2.516552 13 C 7.381784 8.467995 7.585199 5.311707 3.093883 14 C 8.844388 9.930515 9.003313 6.675850 4.556677 15 C 9.713156 10.795632 9.592098 7.169234 5.465638 16 C 11.083741 12.167954 10.981637 8.555204 6.817995 17 C 11.667358 12.752950 11.794775 9.423923 7.381753 18 C 10.974090 12.049440 11.339597 9.070327 6.751598 19 C 9.583860 10.658048 9.996006 7.772434 5.377413 20 H 9.164054 10.216290 9.802831 7.724207 5.126389 21 H 11.604155 12.664723 12.120978 9.920502 7.472042 22 H 12.752987 13.838408 12.871390 10.490726 8.467992 23 H 11.793058 12.869782 11.522778 9.072209 7.582908 24 H 9.421331 10.488328 9.071836 6.619685 5.307969 25 H 6.985615 8.058990 7.496029 5.413808 2.826194 26 H 7.348068 8.402625 6.940245 4.489443 3.420098 27 H 5.151856 6.167942 4.587381 2.137216 2.101722 28 H 4.812216 5.876649 5.554776 3.840373 1.089524 29 H 3.399299 4.298341 4.954437 4.305612 2.656806 30 H 2.157058 2.491018 4.301714 4.962152 4.619849 11 12 13 14 15 11 C 0.000000 12 C 1.454935 0.000000 13 C 2.516700 1.353561 0.000000 14 C 3.889231 2.523474 1.462794 0.000000 15 C 4.519534 3.065100 2.532940 1.410233 0.000000 16 C 5.907684 4.452780 3.798968 2.437470 1.390612 17 C 6.670763 5.246277 4.288651 2.826855 2.422024 18 C 6.273638 4.957902 3.763003 2.443435 2.789382 19 C 4.983091 3.755352 2.470474 1.408693 2.411626 20 H 5.012793 4.011520 2.658218 2.156524 3.398423 21 H 7.133113 5.887711 4.620478 3.422619 3.876240 22 H 7.748213 6.316666 5.375114 3.913382 3.405955 23 H 6.556310 5.121195 4.675924 3.417274 2.146026 24 H 4.174340 2.793021 2.776588 2.166957 1.085950 25 H 2.761039 2.103633 1.089668 2.153908 3.456554 26 H 2.146740 1.088555 2.101765 2.763676 2.763100 27 H 1.088452 2.146611 3.420094 4.669183 5.047218 28 H 2.103311 2.760559 2.825868 4.226920 5.348669 29 H 4.009986 5.010159 5.122863 6.479449 7.653844 30 H 5.887735 7.132124 7.469696 8.874398 9.974401 16 17 18 19 20 16 C 0.000000 17 C 1.398785 0.000000 18 C 2.412056 1.395383 0.000000 19 C 2.779881 2.416014 1.393068 0.000000 20 H 3.867626 3.399291 2.150149 1.087748 0.000000 21 H 3.400627 2.157086 1.086881 2.150286 2.470218 22 H 2.160803 1.086531 2.158866 3.402634 4.298285 23 H 1.087001 2.157837 3.398689 3.866872 4.954619 24 H 2.140603 3.398775 3.875202 3.402939 4.305588 25 H 4.591349 4.813502 3.991220 2.599119 2.317568 26 H 4.116744 5.148708 5.154785 4.149019 4.642119 27 H 6.428395 7.345879 7.104219 5.879118 6.013429 28 H 6.621672 6.986389 6.184689 4.791628 4.361083 29 H 8.901176 9.161695 8.223513 6.849501 6.205609 30 H 11.268456 11.602340 10.690928 9.313095 8.673943 21 22 23 24 25 21 H 0.000000 22 H 2.491024 0.000000 23 H 4.301824 2.489022 0.000000 24 H 4.962080 4.292380 2.454587 0.000000 25 H 4.651707 5.878035 5.555085 3.839244 0.000000 26 H 6.175102 6.164527 4.582849 2.132329 3.063149 27 H 8.022226 8.400163 6.935736 4.484517 3.814997 28 H 6.792061 8.059936 7.494653 5.410570 2.197637 29 H 8.673924 10.214200 9.798516 7.718248 4.357217 30 H 11.140688 12.663094 12.117577 9.915872 6.788947 26 27 28 29 30 26 H 0.000000 27 H 2.352943 0.000000 28 H 3.814650 3.062849 0.000000 29 H 6.011269 4.641608 2.314715 0.000000 30 H 8.022088 6.176677 4.649424 2.470379 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group CS[SG(C16H14)] Deg. of freedom 57 Full point group CS NOp 2 Rotational constants (GHZ): 2.3555291 0.1526338 0.1433453 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1904302084 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000641 0.000000 -0.000076 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111010305 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022967 0.000000000 0.000010237 2 6 -0.000026992 0.000000000 -0.000017788 3 6 0.000029476 0.000000000 0.000034091 4 6 -0.000019824 0.000000000 0.000028404 5 6 -0.000016127 0.000000000 -0.000011922 6 6 0.000020492 0.000000000 -0.000000785 7 1 0.000005116 0.000000000 0.000000787 8 1 0.000003231 0.000000000 0.000001695 9 1 0.000015847 0.000000000 0.000028371 10 6 0.000026316 0.000000000 -0.000034677 11 6 -0.000009438 0.000000000 -0.000081536 12 6 -0.000009146 0.000000000 0.000061526 13 6 0.000006824 0.000000000 0.000035823 14 6 -0.000023012 0.000000000 -0.000016848 15 6 0.000006996 0.000000000 0.000002940 16 6 -0.000004256 0.000000000 0.000004987 17 6 0.000006339 0.000000000 0.000000332 18 6 -0.000003825 0.000000000 0.000000229 19 6 0.000005569 0.000000000 -0.000008107 20 1 -0.000003460 0.000000000 0.000001398 21 1 0.000000269 0.000000000 -0.000003269 22 1 0.000002804 0.000000000 0.000000835 23 1 -0.000000880 0.000000000 0.000002155 24 1 -0.000003891 0.000000000 -0.000006441 25 1 0.000010205 0.000000000 0.000008075 26 1 -0.000006843 0.000000000 0.000000900 27 1 0.000010002 0.000000000 -0.000027921 28 1 0.000002296 0.000000000 -0.000015779 29 1 -0.000001254 0.000000000 -0.000000353 30 1 0.000000134 0.000000000 0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081536 RMS 0.000016048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085195 RMS 0.000015341 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.05D-07 DEPred=-8.48D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.73D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01258 0.01258 0.01715 0.01748 0.01748 Eigenvalues --- 0.01990 0.01990 0.02007 0.02007 0.02056 Eigenvalues --- 0.02066 0.02066 0.02085 0.02085 0.02125 Eigenvalues --- 0.02125 0.02133 0.02133 0.02148 0.02148 Eigenvalues --- 0.02165 0.02165 0.02170 0.02170 0.02704 Eigenvalues --- 0.02704 0.15719 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16147 Eigenvalues --- 0.21413 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22560 0.23463 0.23758 Eigenvalues --- 0.24888 0.26927 0.34789 0.34877 0.34965 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35162 Eigenvalues --- 0.35175 0.35175 0.35217 0.35217 0.35267 Eigenvalues --- 0.35364 0.36612 0.36984 0.39480 0.41066 Eigenvalues --- 0.41141 0.41618 0.42296 0.44787 0.45083 Eigenvalues --- 0.45272 0.45309 0.46356 0.46481 0.47021 Eigenvalues --- 0.47042 0.54133 0.543861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.65389496D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85606 0.14394 Iteration 1 RMS(Cart)= 0.00043483 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 -0.00001 0.00001 -0.00002 -0.00001 2.63248 R2 2.63684 0.00003 0.00001 0.00004 0.00005 2.63689 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66193 0.00003 0.00001 0.00004 0.00005 2.66199 R5 2.05559 0.00000 0.00000 0.00001 0.00000 2.05559 R6 2.66508 -0.00004 0.00000 -0.00008 -0.00009 2.66499 R7 2.76438 -0.00008 -0.00001 -0.00016 -0.00018 2.76420 R8 2.62797 0.00001 -0.00001 0.00002 0.00001 2.62798 R9 2.05215 0.00003 0.00001 0.00005 0.00006 2.05221 R10 2.64329 0.00000 0.00000 0.00000 0.00000 2.64328 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55770 -0.00002 0.00000 -0.00004 -0.00004 2.55766 R14 2.05890 -0.00001 0.00002 -0.00004 -0.00002 2.05888 R15 2.74943 0.00009 0.00002 0.00017 0.00019 2.74962 R16 2.05688 0.00002 0.00001 0.00004 0.00005 2.05692 R17 2.55786 0.00001 -0.00002 0.00004 0.00002 2.55788 R18 2.05707 -0.00001 -0.00002 0.00001 -0.00001 2.05706 R19 2.76428 -0.00002 0.00000 -0.00005 -0.00005 2.76423 R20 2.05917 -0.00001 -0.00002 0.00000 -0.00003 2.05915 R21 2.66495 0.00000 0.00002 -0.00002 0.00000 2.66495 R22 2.66204 -0.00001 -0.00001 0.00000 -0.00001 2.66203 R23 2.62788 0.00000 0.00000 0.00000 0.00000 2.62788 R24 2.05215 0.00000 0.00001 -0.00002 0.00000 2.05214 R25 2.64332 -0.00001 0.00000 -0.00001 -0.00001 2.64331 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63689 0.00001 0.00000 0.00002 0.00002 2.63691 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05391 0.00000 0.00000 -0.00001 0.00000 2.05390 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09599 -0.00001 0.00002 -0.00005 -0.00003 2.09596 A2 2.08977 0.00000 -0.00001 0.00001 0.00000 2.08977 A3 2.09743 0.00001 -0.00001 0.00004 0.00003 2.09746 A4 2.11916 -0.00001 -0.00003 -0.00001 -0.00004 2.11912 A5 2.08841 0.00001 0.00001 0.00001 0.00002 2.08843 A6 2.07561 0.00001 0.00003 0.00000 0.00002 2.07563 A7 2.05297 0.00003 0.00001 0.00008 0.00009 2.05306 A8 2.07077 0.00004 0.00012 -0.00002 0.00010 2.07087 A9 2.15944 -0.00006 -0.00013 -0.00006 -0.00019 2.15926 A10 2.11133 -0.00001 0.00002 -0.00007 -0.00005 2.11128 A11 2.09331 -0.00001 -0.00003 -0.00003 -0.00006 2.09325 A12 2.07854 0.00002 0.00001 0.00010 0.00012 2.07866 A13 2.10366 0.00000 -0.00002 0.00004 0.00001 2.10367 A14 2.08613 0.00000 0.00001 -0.00003 -0.00002 2.08611 A15 2.09340 0.00000 0.00001 0.00000 0.00001 2.09341 A16 2.08325 0.00001 0.00001 0.00002 0.00003 2.08328 A17 2.10089 0.00000 -0.00001 0.00002 0.00001 2.10090 A18 2.09905 -0.00001 0.00000 -0.00004 -0.00004 2.09901 A19 2.22165 -0.00005 -0.00019 0.00003 -0.00016 2.22149 A20 1.99422 0.00001 0.00012 -0.00012 0.00000 1.99422 A21 2.06732 0.00004 0.00007 0.00009 0.00016 2.06748 A22 2.22106 0.00002 0.00014 -0.00007 0.00007 2.22112 A23 2.06618 -0.00004 -0.00010 -0.00005 -0.00015 2.06603 A24 1.99595 0.00001 -0.00004 0.00012 0.00008 1.99604 A25 2.22117 0.00003 0.00012 -0.00004 0.00008 2.22125 A26 1.99603 -0.00001 -0.00005 0.00002 -0.00002 1.99600 A27 2.06599 -0.00002 -0.00008 0.00002 -0.00006 2.06593 A28 2.22064 0.00001 -0.00004 0.00008 0.00004 2.22068 A29 2.06753 0.00000 0.00004 -0.00005 -0.00001 2.06752 A30 1.99502 -0.00001 0.00001 -0.00004 -0.00003 1.99499 A31 2.15842 -0.00001 0.00002 -0.00007 -0.00005 2.15836 A32 2.07169 0.00001 -0.00002 0.00006 0.00004 2.07173 A33 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 A34 2.11144 0.00000 0.00000 0.00000 0.00000 2.11145 A35 2.09297 -0.00001 0.00002 -0.00006 -0.00005 2.09292 A36 2.07877 0.00001 -0.00002 0.00006 0.00004 2.07882 A37 2.10351 0.00000 0.00000 -0.00001 -0.00001 2.10350 A38 2.08619 0.00000 0.00000 0.00001 0.00002 2.08620 A39 2.09349 0.00000 0.00000 -0.00001 -0.00001 2.09348 A40 2.08333 0.00000 0.00000 0.00001 0.00000 2.08334 A41 2.09900 0.00000 0.00000 -0.00002 -0.00002 2.09898 A42 2.10086 0.00000 0.00000 0.00002 0.00002 2.10087 A43 2.09604 0.00000 0.00001 0.00000 0.00001 2.09604 A44 2.09744 0.00000 -0.00001 0.00003 0.00001 2.09746 A45 2.08970 0.00000 0.00000 -0.00002 -0.00002 2.08968 A46 2.11897 0.00000 -0.00001 -0.00001 -0.00002 2.11895 A47 2.07591 0.00001 -0.00002 0.00005 0.00003 2.07594 A48 2.08831 0.00000 0.00002 -0.00004 -0.00001 2.08829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-4.704568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4103 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4628 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3907 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0001 ! ! R16 R(11,27) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3536 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0886 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4628 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4102 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4087 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3906 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0859 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3988 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0914 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7347 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1739 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.419 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6573 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9237 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6267 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6463 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.727 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.9706 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9378 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.0917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5309 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5263 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9428 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3614 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3721 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2665 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2911 -DE/DX = -0.0001 ! ! A20 A(3,10,28) 114.2603 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.4486 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.2571 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.3832 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.3597 -DE/DX = 0.0 ! ! A25 A(11,12,13) 127.2639 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.3638 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.3723 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2334 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.4606 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.306 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.6683 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6989 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6328 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9767 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9183 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.105 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.5224 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5297 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.948 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3662 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2637 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3701 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0941 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1747 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7312 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.4078 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9409 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6513 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 180.0 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 180.0 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) 0.0 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) 180.0 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,11,12,26) 180.0 -DE/DX = 0.0 ! ! D35 D(27,11,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(27,11,12,26) 0.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) 0.0 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) 0.0 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) 180.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 180.0 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 0.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.0 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 180.0 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 180.0 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 180.0 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 180.0 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 180.0 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.0 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 180.0 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 180.0 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 180.0 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 180.0 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 180.0 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 180.0 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01251722 RMS(Int)= 0.00369634 Iteration 2 RMS(Cart)= 0.00015844 RMS(Int)= 0.00369601 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00369601 Iteration 1 RMS(Cart)= 0.00636912 RMS(Int)= 0.00187992 Iteration 2 RMS(Cart)= 0.00324091 RMS(Int)= 0.00210170 Iteration 3 RMS(Cart)= 0.00164877 RMS(Int)= 0.00235458 Iteration 4 RMS(Cart)= 0.00083866 RMS(Int)= 0.00250848 Iteration 5 RMS(Cart)= 0.00042655 RMS(Int)= 0.00259201 Iteration 6 RMS(Cart)= 0.00021694 RMS(Int)= 0.00263569 Iteration 7 RMS(Cart)= 0.00011033 RMS(Int)= 0.00265820 Iteration 8 RMS(Cart)= 0.00005611 RMS(Int)= 0.00266973 Iteration 9 RMS(Cart)= 0.00002854 RMS(Int)= 0.00267561 Iteration 10 RMS(Cart)= 0.00001451 RMS(Int)= 0.00267860 Iteration 11 RMS(Cart)= 0.00000738 RMS(Int)= 0.00268013 Iteration 12 RMS(Cart)= 0.00000375 RMS(Int)= 0.00268090 Iteration 13 RMS(Cart)= 0.00000191 RMS(Int)= 0.00268130 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00268150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001980 0.026244 0.003183 2 6 0 0.001123 0.029227 1.396228 3 6 0 1.204642 0.004511 2.127876 4 6 0 2.412196 -0.023490 1.399928 5 6 0 2.409485 -0.026475 0.009265 6 6 0 1.203540 -0.001655 -0.699026 7 1 0 1.206491 -0.004099 -1.785548 8 1 0 3.354071 -0.048308 -0.528212 9 1 0 3.361933 -0.043106 1.926242 10 6 0 1.137353 0.009182 3.589073 11 6 0 2.175156 -0.011611 4.457640 12 6 0 2.107993 0.011542 5.910956 13 6 0 0.994509 -0.009256 6.680314 14 6 0 0.928119 -0.004553 8.141568 15 6 0 2.064904 0.023480 8.975691 16 6 0 1.936717 0.026528 10.360381 17 6 0 0.671663 0.001733 10.956752 18 6 0 -0.465488 -0.026201 10.148491 19 6 0 -0.336656 -0.029244 8.761394 20 1 0 -1.227957 -0.051095 8.138219 21 1 0 -1.454902 -0.045665 10.597955 22 1 0 0.576404 0.004221 12.039097 23 1 0 2.828895 0.048387 10.980991 24 1 0 3.058157 0.043073 8.537083 25 1 0 0.023019 -0.032291 6.187297 26 1 0 3.077745 0.019240 6.405392 27 1 0 3.186296 -0.019301 4.054747 28 1 0 0.124732 0.032204 3.990509 29 1 0 -0.942736 0.051050 1.936548 30 1 0 -0.946746 0.045728 -0.533834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.443508 1.408680 0.000000 4 C 2.789554 2.411652 1.410276 0.000000 5 C 2.412049 2.779745 2.437442 1.390669 0.000000 6 C 1.395405 2.415958 2.826910 2.422175 1.398783 7 H 2.158908 3.402605 3.913434 3.406076 2.160798 8 H 3.398679 3.866749 3.417257 2.146036 1.087014 9 H 3.875419 3.403115 2.167216 1.085998 2.140615 10 C 3.762575 2.469816 1.462752 2.533505 3.799292 11 C 4.958179 3.755041 2.523877 3.066909 4.454568 12 C 6.273275 4.982166 3.889445 4.521409 5.909509 13 C 6.751172 5.376789 4.557306 5.467405 6.819483 14 C 8.191419 6.808824 6.020053 6.903083 8.266153 15 C 9.207492 7.855411 6.901664 7.583864 8.973184 16 C 10.537081 9.170746 8.265020 8.973199 10.362042 17 C 10.974291 9.584050 8.844949 9.714061 11.084598 18 C 10.156025 8.764867 8.192712 9.209692 10.538946 19 C 8.764778 7.373139 6.810308 7.857951 9.172844 20 H 8.227260 6.853578 6.484200 7.658723 8.905700 21 H 10.694173 9.316512 8.877946 9.977907 11.271833 22 H 12.049823 10.658435 9.931112 10.796426 12.168730 23 H 11.336957 9.993215 9.000987 9.590389 10.979995 24 H 9.065989 7.767719 6.671951 7.166636 8.552736 25 H 6.184441 4.791514 4.228059 5.350434 6.622941 26 H 7.104437 5.878557 4.669675 5.049698 6.431104 27 H 5.155807 4.149146 2.764118 2.765377 4.119395 28 H 3.989342 2.597226 2.153223 3.456400 4.590625 29 H 2.150241 1.087792 2.156387 3.398394 3.867534 30 H 1.086899 2.150318 3.422699 3.876431 3.400655 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 2.157808 2.488964 0.000000 9 H 3.398883 4.292415 2.454473 0.000000 10 C 4.288624 5.375081 4.676450 2.777858 0.000000 11 C 5.247413 6.317892 5.123467 2.795963 1.353469 12 C 6.671587 7.749136 6.558901 4.177714 2.516602 13 C 7.382304 8.468517 7.584979 5.311030 3.094595 14 C 8.844884 9.931018 9.002902 6.674969 4.557322 15 C 9.713018 10.795457 9.591209 7.168085 5.465913 16 C 11.083719 12.167898 10.980708 8.553992 6.818350 17 C 11.667908 12.753520 11.794161 9.422827 7.382386 18 C 10.975194 12.050613 11.339379 9.069444 6.752504 19 C 9.585015 10.659264 9.995930 7.771683 5.378390 20 H 9.165780 10.218116 9.803164 7.723717 5.127675 21 H 11.605647 12.666329 12.120967 9.919703 7.473100 22 H 12.753554 13.838999 12.870721 10.489578 8.468625 23 H 11.792671 12.869322 11.521585 9.070886 7.583093 24 H 9.420580 10.487497 9.070584 6.618378 5.307866 25 H 6.986847 8.060252 7.496282 5.413415 2.827407 26 H 7.347505 8.402001 6.939437 4.488589 3.420069 27 H 5.150727 6.166757 4.586121 2.135872 2.101388 28 H 4.812142 5.876593 5.554633 3.840096 1.089533 29 H 3.399343 4.298397 4.954540 4.305711 2.656946 30 H 2.157143 2.491124 4.301848 4.962315 4.619866 11 12 13 14 15 11 C 0.000000 12 C 1.455051 0.000000 13 C 2.516786 1.353585 0.000000 14 C 3.889277 2.523488 1.462769 0.000000 15 C 4.519532 3.065061 2.532898 1.410257 0.000000 16 C 5.907678 4.452746 3.798938 2.437492 1.390614 17 C 6.670767 5.246256 4.288621 2.826848 2.422023 18 C 6.273675 4.957916 3.762995 2.443430 2.789411 19 C 4.983152 3.755392 2.470484 1.408705 2.411678 20 H 5.012923 4.011631 2.658306 2.156581 3.398507 21 H 7.133159 5.887738 4.620482 3.422619 3.876281 22 H 7.748210 6.316640 5.375086 3.913377 3.405945 23 H 6.556301 5.121163 4.675908 3.417319 2.146050 24 H 4.174271 2.792911 2.776504 2.166971 1.085962 25 H 2.761130 2.103664 1.089674 2.153869 3.456522 26 H 2.146941 1.088552 2.101492 2.763289 2.762662 27 H 1.088479 2.146905 3.420181 4.669228 5.047281 28 H 2.103419 2.760773 2.827240 4.228247 5.349428 29 H 4.010123 5.010432 5.124439 6.481163 7.654815 30 H 5.887646 7.132174 7.470972 8.875824 9.975048 16 17 18 19 20 16 C 0.000000 17 C 1.398798 0.000000 18 C 2.412109 1.395414 0.000000 19 C 2.779946 2.416044 1.393070 0.000000 20 H 3.867711 3.399335 2.150156 1.087769 0.000000 21 H 3.400697 2.157142 1.086893 2.150279 2.470189 22 H 2.160796 1.086532 2.158902 3.402667 4.298329 23 H 1.087021 2.157872 3.398761 3.866956 4.954724 24 H 2.140635 3.398803 3.875244 3.402985 4.305663 25 H 4.591332 4.813481 3.991206 2.599105 2.317626 26 H 4.116301 5.148244 5.154353 4.148642 4.641843 27 H 6.428419 7.345849 7.104174 5.879100 6.013434 28 H 6.622582 6.987747 6.186478 4.793537 4.363509 29 H 8.902405 9.163668 8.226162 6.852175 6.209067 30 H 11.269368 11.604084 10.693402 9.315529 8.677152 21 22 23 24 25 21 H 0.000000 22 H 2.491101 0.000000 23 H 4.301916 2.489027 0.000000 24 H 4.962134 4.292402 2.454644 0.000000 25 H 4.651702 5.878021 5.555083 3.839172 0.000000 26 H 6.174682 6.164055 4.582454 2.131915 3.062936 27 H 8.022156 8.400116 6.935790 4.484601 3.815005 28 H 6.794090 8.061301 7.495305 5.410771 2.200088 29 H 8.677076 10.216237 9.799345 7.718438 4.359874 30 H 11.143756 12.664925 12.118030 9.915684 6.791181 26 27 28 29 30 26 H 0.000000 27 H 2.353466 0.000000 28 H 3.814723 3.062671 0.000000 29 H 6.011310 4.641188 2.314865 0.000000 30 H 8.021850 6.175867 4.649508 2.470391 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3561867 0.1526121 0.1433362 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1779626504 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000110 0.001293 0.000014 Rot= 1.000000 -0.000067 -0.000002 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 336 IAlg= 4 N= 268 NDim= 268 NE2= 124372 trying DSYEV. SCF Done: E(RB3LYP) = -618.110970967 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006979 0.000006724 -0.000004600 2 6 0.000000166 -0.000000031 -0.000000691 3 6 0.000003623 -0.000225754 -0.000015546 4 6 -0.000010560 0.000018124 0.000010974 5 6 -0.000011590 0.000026904 -0.000018224 6 6 0.000007513 -0.000004465 0.000015354 7 1 0.000001583 -0.000001350 0.000000226 8 1 -0.000011838 -0.000000399 0.000003026 9 1 -0.000013787 -0.000026555 -0.000002938 10 6 -0.000037750 -0.000496104 0.000027307 11 6 0.000019726 0.002681453 -0.000053990 12 6 0.000010176 -0.002691410 0.000065186 13 6 -0.000027721 0.000504376 -0.000029112 14 6 -0.000013036 0.000222834 0.000011041 15 6 -0.000006443 -0.000007431 -0.000003434 16 6 -0.000007928 -0.000015369 0.000009446 17 6 -0.000002261 0.000001285 -0.000013070 18 6 0.000011005 -0.000016916 0.000012061 19 6 0.000011285 -0.000011388 -0.000012985 20 1 0.000011833 0.000005338 0.000005863 21 1 0.000010176 -0.000000839 -0.000002157 22 1 -0.000000565 0.000002212 -0.000000247 23 1 -0.000013177 -0.000001860 -0.000004968 24 1 -0.000010208 0.000028533 0.000002152 25 1 0.000014747 -0.000097441 -0.000007181 26 1 0.000013189 0.000624019 -0.000036185 27 1 0.000012306 -0.000624091 0.000035231 28 1 0.000006634 0.000101794 0.000008819 29 1 0.000014089 -0.000002268 -0.000003778 30 1 0.000011831 0.000000075 0.000002419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691410 RMS 0.000419732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711147 RMS 0.000117520 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01258 0.01258 0.01715 0.01748 0.01748 Eigenvalues --- 0.01990 0.01990 0.02007 0.02007 0.02057 Eigenvalues --- 0.02066 0.02066 0.02085 0.02085 0.02125 Eigenvalues --- 0.02125 0.02133 0.02133 0.02148 0.02148 Eigenvalues --- 0.02165 0.02165 0.02170 0.02170 0.02704 Eigenvalues --- 0.02704 0.15719 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16145 Eigenvalues --- 0.21413 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22560 0.23463 0.23758 Eigenvalues --- 0.24888 0.26927 0.34789 0.34877 0.34965 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35162 Eigenvalues --- 0.35175 0.35175 0.35217 0.35217 0.35267 Eigenvalues --- 0.35364 0.36612 0.36984 0.39480 0.41066 Eigenvalues --- 0.41141 0.41618 0.42296 0.44787 0.45083 Eigenvalues --- 0.45272 0.45309 0.46356 0.46481 0.47021 Eigenvalues --- 0.47042 0.54133 0.543861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.85515050D-05 EMin= 1.25796458D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01416072 RMS(Int)= 0.00006159 Iteration 2 RMS(Cart)= 0.00025110 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001217 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R2 2.63693 -0.00002 0.00000 -0.00003 -0.00003 2.63690 R3 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R4 2.66202 -0.00001 0.00000 -0.00002 -0.00002 2.66200 R5 2.05563 -0.00001 0.00000 -0.00004 -0.00004 2.05559 R6 2.66504 -0.00002 0.00000 -0.00006 -0.00006 2.66498 R7 2.76420 0.00001 0.00000 0.00002 0.00002 2.76422 R8 2.62798 0.00000 0.00000 0.00001 0.00001 2.62799 R9 2.05224 -0.00001 0.00000 -0.00003 -0.00003 2.05221 R10 2.64332 -0.00003 0.00000 -0.00006 -0.00006 2.64326 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55769 0.00000 0.00000 0.00001 0.00001 2.55769 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.74965 -0.00003 0.00000 -0.00005 -0.00005 2.74960 R16 2.05693 0.00000 0.00000 0.00001 0.00001 2.05694 R17 2.55790 -0.00001 0.00000 -0.00002 -0.00002 2.55788 R18 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 R19 2.76423 0.00000 0.00000 0.00001 0.00001 2.76424 R20 2.05919 -0.00001 0.00000 -0.00003 -0.00003 2.05916 R21 2.66500 -0.00001 0.00000 -0.00003 -0.00003 2.66497 R22 2.66207 -0.00002 0.00000 -0.00005 -0.00005 2.66201 R23 2.62788 0.00000 0.00000 0.00000 0.00000 2.62788 R24 2.05217 -0.00001 0.00000 -0.00002 -0.00002 2.05215 R25 2.64335 -0.00002 0.00000 -0.00005 -0.00005 2.64330 R26 2.05417 -0.00001 0.00000 -0.00004 -0.00004 2.05413 R27 2.63695 -0.00002 0.00000 -0.00005 -0.00005 2.63690 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05393 -0.00001 0.00000 -0.00003 -0.00003 2.05390 R31 2.05558 -0.00001 0.00000 -0.00004 -0.00004 2.05555 A1 2.09595 0.00000 0.00000 0.00001 0.00001 2.09596 A2 2.08976 0.00000 0.00000 0.00002 0.00002 2.08977 A3 2.09748 0.00000 0.00000 -0.00003 -0.00003 2.09745 A4 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A5 2.08842 0.00000 0.00000 0.00002 0.00002 2.08844 A6 2.07565 -0.00001 0.00000 -0.00002 -0.00002 2.07563 A7 2.05308 -0.00001 0.00000 -0.00003 -0.00003 2.05305 A8 2.07085 0.00001 0.00000 0.00005 0.00005 2.07090 A9 2.15925 0.00000 0.00000 -0.00003 -0.00003 2.15923 A10 2.11127 0.00000 0.00000 0.00002 0.00002 2.11130 A11 2.09326 -0.00001 0.00000 -0.00005 -0.00005 2.09322 A12 2.07865 0.00000 0.00000 0.00003 0.00003 2.07867 A13 2.10366 0.00000 0.00000 0.00000 0.00000 2.10366 A14 2.08610 0.00000 0.00000 0.00002 0.00002 2.08612 A15 2.09342 0.00000 0.00000 -0.00002 -0.00002 2.09340 A16 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08328 A17 2.10089 0.00000 0.00000 0.00002 0.00002 2.10091 A18 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A19 2.22148 0.00001 0.00000 -0.00001 -0.00001 2.22147 A20 1.99421 0.00001 0.00000 0.00007 0.00007 1.99428 A21 2.06749 -0.00001 0.00000 -0.00006 -0.00006 2.06744 A22 2.22098 -0.00003 0.00000 0.00002 -0.00004 2.22094 A23 2.06561 0.00006 0.00000 0.00045 0.00039 2.06600 A24 1.99621 -0.00001 0.00000 0.00006 0.00000 1.99621 A25 2.22111 -0.00003 0.00000 -0.00003 -0.00009 2.22102 A26 1.99617 -0.00001 0.00000 0.00006 0.00000 1.99618 A27 2.06551 0.00006 0.00000 0.00049 0.00043 2.06595 A28 2.22067 0.00002 0.00000 0.00010 0.00010 2.22076 A29 2.06754 -0.00002 0.00000 -0.00012 -0.00013 2.06741 A30 1.99498 0.00000 0.00000 0.00003 0.00003 1.99501 A31 2.15836 0.00001 0.00000 0.00005 0.00005 2.15841 A32 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A33 2.05311 -0.00001 0.00000 -0.00003 -0.00003 2.05308 A34 2.11144 0.00000 0.00000 0.00001 0.00001 2.11145 A35 2.09294 0.00000 0.00000 -0.00002 -0.00002 2.09292 A36 2.07881 0.00000 0.00000 0.00001 0.00001 2.07881 A37 2.10349 0.00000 0.00000 0.00001 0.00001 2.10350 A38 2.08620 0.00000 0.00000 0.00002 0.00002 2.08621 A39 2.09350 0.00000 0.00000 -0.00003 -0.00003 2.09347 A40 2.08335 0.00000 0.00000 -0.00002 -0.00002 2.08333 A41 2.09896 0.00000 0.00000 0.00001 0.00001 2.09898 A42 2.10087 0.00000 0.00000 0.00001 0.00001 2.10088 A43 2.09604 0.00000 0.00000 0.00001 0.00001 2.09605 A44 2.09747 0.00000 0.00000 -0.00002 -0.00002 2.09745 A45 2.08967 0.00000 0.00000 0.00001 0.00001 2.08968 A46 2.11894 0.00000 0.00000 0.00002 0.00002 2.11896 A47 2.07596 0.00000 0.00000 -0.00002 -0.00002 2.07593 A48 2.08829 0.00000 0.00000 0.00001 0.00001 2.08830 D1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D2 3.14159 -0.00001 0.00000 -0.00029 -0.00029 3.14130 D3 3.14159 0.00000 0.00000 0.00013 0.00013 -3.14146 D4 0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00020 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14149 D8 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D9 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 D10 3.14159 -0.00002 0.00000 -0.00111 -0.00111 3.14048 D11 3.14159 0.00000 0.00000 0.00018 0.00018 -3.14142 D12 0.00000 -0.00001 0.00000 -0.00078 -0.00078 -0.00078 D13 0.00000 0.00001 0.00000 0.00024 0.00024 0.00024 D14 3.14159 0.00001 0.00000 0.00043 0.00043 -3.14116 D15 3.14159 0.00002 0.00000 0.00125 0.00125 -3.14034 D16 0.00000 0.00003 0.00000 0.00145 0.00145 0.00145 D17 3.14159 0.00000 0.00000 0.00052 0.00052 -3.14107 D18 0.00000 0.00004 0.00000 0.00247 0.00247 0.00247 D19 0.00000 -0.00002 0.00000 -0.00050 -0.00050 -0.00050 D20 3.14159 0.00002 0.00000 0.00145 0.00145 -3.14014 D21 0.00000 0.00000 0.00000 -0.00022 -0.00022 -0.00022 D22 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D23 3.14159 -0.00001 0.00000 -0.00041 -0.00041 3.14118 D24 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00017 D25 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D26 -3.14159 0.00000 0.00000 0.00010 0.00010 -3.14149 D27 3.14159 0.00000 0.00000 -0.00015 -0.00015 3.14144 D28 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D29 3.12562 0.00051 0.00000 0.01717 0.01717 -3.14040 D30 0.01597 -0.00018 0.00000 -0.00452 -0.00452 0.01145 D31 -0.01597 0.00047 0.00000 0.01515 0.01515 -0.00082 D32 -3.12562 -0.00022 0.00000 -0.00654 -0.00654 -3.13216 D33 0.06283 -0.00062 0.00000 0.00000 0.00000 0.06283 D34 -3.10963 0.00005 0.00000 0.02093 0.02093 -3.08870 D35 -3.10963 0.00005 0.00000 0.02096 0.02096 -3.08867 D36 0.00110 0.00071 0.00000 0.04189 0.04189 0.04299 D37 3.12562 0.00051 0.00000 0.01711 0.01711 -3.14045 D38 -0.01597 0.00047 0.00000 0.01527 0.01527 -0.00070 D39 0.01597 -0.00018 0.00000 -0.00454 -0.00455 0.01143 D40 -3.12562 -0.00022 0.00000 -0.00638 -0.00639 -3.13201 D41 0.00000 0.00000 0.00000 0.00035 0.00035 0.00035 D42 3.14159 0.00001 0.00000 0.00143 0.00143 -3.14016 D43 3.14159 0.00003 0.00000 0.00212 0.00212 -3.13947 D44 0.00000 0.00005 0.00000 0.00321 0.00321 0.00321 D45 3.14159 0.00003 0.00000 0.00134 0.00134 -3.14026 D46 0.00000 0.00003 0.00000 0.00150 0.00150 0.00150 D47 0.00000 0.00001 0.00000 0.00026 0.00026 0.00026 D48 3.14159 0.00001 0.00000 0.00042 0.00042 -3.14117 D49 3.14159 -0.00002 0.00000 -0.00128 -0.00128 3.14031 D50 0.00000 -0.00002 0.00000 -0.00098 -0.00098 -0.00098 D51 0.00000 -0.00001 0.00000 -0.00026 -0.00026 -0.00026 D52 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D53 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D54 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D55 -3.14159 -0.00001 0.00000 -0.00030 -0.00030 3.14129 D56 0.00000 0.00000 0.00000 -0.00022 -0.00022 -0.00022 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D58 3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D59 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D60 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D63 3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14152 D64 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D65 0.00000 0.00000 0.00000 0.00014 0.00014 0.00014 D66 3.14159 0.00000 0.00000 -0.00016 -0.00016 3.14143 D67 3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D68 0.00000 0.00000 0.00000 -0.00018 -0.00018 -0.00018 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.055730 0.001800 NO RMS Displacement 0.014173 0.001200 NO Predicted change in Energy=-3.441351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002204 0.038472 0.003784 2 6 0 0.001427 0.046245 1.396806 3 6 0 1.204855 0.010941 2.128153 4 6 0 2.411725 -0.032934 1.399912 5 6 0 2.408489 -0.040599 0.009263 6 6 0 1.202666 -0.005044 -0.698712 7 1 0 1.205209 -0.011294 -1.785219 8 1 0 3.352557 -0.074764 -0.528445 9 1 0 3.361339 -0.061498 1.926006 10 6 0 1.138256 0.022829 3.589351 11 6 0 2.176157 -0.005483 4.457593 12 6 0 2.109091 0.004982 5.911032 13 6 0 0.995605 -0.022599 6.680151 14 6 0 0.928519 -0.010739 8.141338 15 6 0 2.064540 0.033280 8.975786 16 6 0 1.935714 0.040855 10.360401 17 6 0 0.670765 0.004966 10.956374 18 6 0 -0.465630 -0.038693 10.147790 19 6 0 -0.336160 -0.046268 8.760769 20 1 0 -1.226872 -0.080552 8.137348 21 1 0 -1.454956 -0.066903 10.596945 22 1 0 0.575003 0.011111 12.038660 23 1 0 2.827299 0.075053 10.981268 24 1 0 3.057695 0.061994 8.537489 25 1 0 0.024580 -0.056012 6.186844 26 1 0 3.078657 0.029173 6.405295 27 1 0 3.187034 -0.030375 4.054715 28 1 0 0.126088 0.056794 3.991152 29 1 0 -0.941905 0.080541 1.937354 30 1 0 -0.946865 0.066521 -0.533004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393048 0.000000 3 C 2.443499 1.408670 0.000000 4 C 2.789502 2.411600 1.410246 0.000000 5 C 2.411996 2.779706 2.437434 1.390673 0.000000 6 C 1.395388 2.415948 2.826911 2.422153 1.398750 7 H 2.158901 3.402600 3.913435 3.406054 2.160766 8 H 3.398604 3.866692 3.417233 2.146037 1.086997 9 H 3.875351 3.403037 2.167148 1.085982 2.140622 10 C 3.762603 2.469855 1.462764 2.533472 3.799282 11 C 4.958185 3.755069 2.523884 3.066865 4.454531 12 C 6.273297 4.982187 3.889454 4.521419 5.909534 13 C 6.750794 5.376510 4.556929 5.466848 6.818893 14 C 8.190753 6.808190 6.019570 6.902696 8.265702 15 C 9.206969 7.854778 6.901423 7.584115 8.973421 16 C 10.536367 9.169925 8.264681 8.973427 10.362249 17 C 10.973296 9.583061 8.844365 9.713823 11.084268 18 C 10.154879 8.763851 8.191921 9.208940 10.538040 19 C 8.763760 7.372277 6.809523 7.857052 9.171804 20 H 8.226107 6.852715 6.483216 7.657330 8.904112 21 H 10.692832 9.315386 8.876999 9.976863 11.270577 22 H 12.048741 10.657358 9.930502 10.796224 12.168432 23 H 11.336339 9.992412 9.000783 9.590973 10.980604 24 H 9.065740 7.767263 6.671972 7.167377 8.553516 25 H 6.183840 4.791186 4.227353 5.349179 6.621614 26 H 7.104303 5.878316 4.669627 5.050002 6.431424 27 H 5.156162 4.149510 2.764485 2.765698 4.119698 28 H 3.989473 2.597361 2.153278 3.456402 4.590673 29 H 2.150233 1.087771 2.156346 3.398317 3.867474 30 H 1.086882 2.150311 3.422680 3.876362 3.400578 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 2.157749 2.488898 0.000000 9 H 3.398853 4.292389 2.454503 0.000000 10 C 4.288638 5.375095 4.676420 2.777755 0.000000 11 C 5.247396 6.317869 5.123406 2.795840 1.353471 12 C 6.671613 7.749164 6.558920 4.177676 2.516553 13 C 7.381789 8.467972 7.584313 5.310377 3.094423 14 C 8.844302 9.930412 9.002510 6.674693 4.556939 15 C 9.712889 10.795354 9.591719 7.168687 5.465509 16 C 11.083476 12.167680 10.981247 8.554642 6.817872 17 C 11.667221 12.752807 11.794043 9.422906 7.381862 18 C 10.974104 12.049446 11.338512 9.068845 6.751989 19 C 9.583917 10.658091 9.994846 7.770824 5.377940 20 H 9.164296 10.216513 9.801386 7.722228 5.127260 21 H 11.604252 12.664816 12.119676 9.918766 7.472561 22 H 12.752838 13.838255 12.870677 10.489743 8.468070 23 H 11.792701 12.869414 11.522666 9.072024 7.582614 24 H 9.420883 10.487868 9.071759 6.619604 5.307527 25 H 6.985798 8.059136 7.494725 5.411906 2.827271 26 H 7.347614 8.402140 6.939926 4.489116 3.419757 27 H 5.151060 6.167075 4.586362 2.136060 2.101638 28 H 4.812242 5.876699 5.554653 3.840008 1.089532 29 H 3.399317 4.298382 4.954462 4.305602 2.656971 30 H 2.157096 2.491088 4.301745 4.962231 4.619897 11 12 13 14 15 11 C 0.000000 12 C 1.455023 0.000000 13 C 2.516697 1.353572 0.000000 14 C 3.889294 2.523541 1.462774 0.000000 15 C 4.519738 3.065209 2.532920 1.410243 0.000000 16 C 5.907885 4.452890 3.798957 2.437487 1.390615 17 C 6.670868 5.246357 4.288632 2.826856 2.422011 18 C 6.273634 4.957945 3.762976 2.443417 2.789360 19 C 4.983044 3.755380 2.470451 1.408677 2.411622 20 H 5.012668 4.011539 2.658230 2.156525 3.398430 21 H 7.133050 5.887732 4.620443 3.422589 3.876215 22 H 7.748326 6.316747 5.375097 3.913384 3.405937 23 H 6.556585 5.121331 4.675923 3.417299 2.146044 24 H 4.174592 2.793094 2.776522 2.166936 1.085949 25 H 2.760824 2.103563 1.089659 2.153880 3.456531 26 H 2.146916 1.088549 2.101745 2.763789 2.763309 27 H 1.088486 2.146887 3.419845 4.669235 5.047870 28 H 2.103385 2.760602 2.827203 4.227588 5.348339 29 H 4.010152 5.010429 5.124324 6.480450 7.653788 30 H 5.887657 7.132198 7.470658 8.875091 9.974304 16 17 18 19 20 16 C 0.000000 17 C 1.398774 0.000000 18 C 2.412049 1.395387 0.000000 19 C 2.779896 2.416031 1.393071 0.000000 20 H 3.867642 3.399301 2.150144 1.087749 0.000000 21 H 3.400619 2.157091 1.086878 2.150273 2.470188 22 H 2.160781 1.086532 2.158885 3.402658 4.298301 23 H 1.087001 2.157817 3.398677 3.866886 4.954634 24 H 2.140630 3.398778 3.875180 3.402914 4.305571 25 H 4.591338 4.813490 3.991203 2.599099 2.317585 26 H 4.116955 5.148869 5.154886 4.149087 4.642158 27 H 6.429040 7.346139 7.104054 5.878783 6.012734 28 H 6.621354 6.986679 6.185745 4.793072 4.363520 29 H 8.901122 9.162376 8.225103 6.851423 6.208629 30 H 11.268371 11.602858 10.692147 9.314499 8.676118 21 22 23 24 25 21 H 0.000000 22 H 2.491056 0.000000 23 H 4.301810 2.488977 0.000000 24 H 4.962055 4.292382 2.454650 0.000000 25 H 4.651681 5.878028 5.555080 3.839172 0.000000 26 H 6.175177 6.164691 4.583101 2.132550 3.063064 27 H 8.021857 8.400465 6.936690 4.485591 3.814151 28 H 6.793490 8.060149 7.493904 5.409577 2.200930 29 H 8.676029 10.214803 9.797924 7.717443 4.360150 30 H 11.142339 12.663565 12.117048 9.915158 6.790808 26 27 28 29 30 26 H 0.000000 27 H 2.353831 0.000000 28 H 3.813989 3.062846 0.000000 29 H 6.010828 4.641514 2.315007 0.000000 30 H 8.021609 6.176218 4.649657 2.470403 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3553927 0.1526264 0.1433560 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1917022623 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000018 0.002138 0.000013 Rot= 1.000000 -0.000113 -0.000001 -0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111012727 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001946 -0.000033635 0.000000469 2 6 0.000002809 0.000017320 0.000003295 3 6 0.000004115 0.000063465 -0.000021452 4 6 -0.000000690 -0.000005158 0.000005332 5 6 0.000002456 0.000009045 -0.000005864 6 6 0.000002534 0.000006633 0.000003064 7 1 -0.000000085 0.000000986 -0.000000322 8 1 0.000001303 0.000000292 0.000000374 9 1 -0.000002299 -0.000011123 0.000000506 10 6 -0.000013134 -0.000456199 0.000038607 11 6 -0.000010258 0.000611146 -0.000037913 12 6 -0.000014723 -0.000618873 0.000042431 13 6 -0.000005004 0.000465513 -0.000035448 14 6 0.000001643 -0.000072614 0.000013866 15 6 -0.000000555 0.000016242 -0.000003986 16 6 0.000000921 -0.000006835 0.000002133 17 6 -0.000000571 -0.000007224 -0.000001591 18 6 -0.000005275 0.000028972 0.000000965 19 6 0.000003654 -0.000028509 -0.000005120 20 1 -0.000000441 -0.000005558 0.000001050 21 1 -0.000001719 0.000001197 -0.000000402 22 1 -0.000000539 -0.000000413 -0.000000004 23 1 0.000000505 0.000001637 -0.000000324 24 1 0.000000415 0.000018645 -0.000000880 25 1 0.000014499 -0.000193268 -0.000016566 26 1 0.000008611 0.000069137 -0.000007948 27 1 0.000005890 -0.000069877 0.000009162 28 1 0.000009260 0.000198522 0.000017186 29 1 -0.000000591 0.000005506 -0.000000193 30 1 -0.000000785 -0.000004971 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618873 RMS 0.000119709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196531 RMS 0.000035058 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.18D-05 DEPred=-3.44D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 5.0454D-01 1.8606D-01 Trust test= 1.21D+00 RLast= 6.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.01258 0.01301 0.01748 0.01753 Eigenvalues --- 0.01990 0.01990 0.02007 0.02056 0.02066 Eigenvalues --- 0.02066 0.02085 0.02085 0.02125 0.02125 Eigenvalues --- 0.02131 0.02133 0.02148 0.02148 0.02165 Eigenvalues --- 0.02165 0.02169 0.02170 0.02317 0.02621 Eigenvalues --- 0.02704 0.15719 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16147 Eigenvalues --- 0.21412 0.21998 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22561 0.23463 0.23757 Eigenvalues --- 0.24888 0.26927 0.34788 0.34877 0.34965 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35162 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35267 Eigenvalues --- 0.35364 0.36612 0.36984 0.39478 0.41066 Eigenvalues --- 0.41141 0.41618 0.42296 0.44786 0.45084 Eigenvalues --- 0.45273 0.45309 0.46356 0.46481 0.47021 Eigenvalues --- 0.47042 0.54133 0.543901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.54174902D-06 EMin= 1.16340209D-02 Quartic linear search produced a step of 0.27927. Iteration 1 RMS(Cart)= 0.00918063 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00003901 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00000 0.00000 2.63248 R2 2.63690 0.00000 -0.00001 0.00002 0.00001 2.63691 R3 2.05391 0.00000 -0.00001 0.00001 0.00000 2.05391 R4 2.66200 0.00000 -0.00001 0.00000 0.00000 2.66200 R5 2.05559 0.00000 -0.00001 0.00001 0.00000 2.05559 R6 2.66498 0.00000 -0.00002 -0.00001 -0.00003 2.66495 R7 2.76422 0.00001 0.00001 0.00002 0.00003 2.76425 R8 2.62799 0.00000 0.00000 0.00001 0.00001 2.62800 R9 2.05221 0.00000 -0.00001 0.00001 0.00000 2.05221 R10 2.64326 0.00000 -0.00002 0.00001 -0.00001 2.64325 R11 2.05413 0.00000 -0.00001 0.00001 0.00000 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55769 -0.00003 0.00000 -0.00008 -0.00008 2.55761 R14 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R15 2.74960 -0.00001 -0.00001 -0.00001 -0.00002 2.74957 R16 2.05694 0.00000 0.00000 0.00002 0.00002 2.05696 R17 2.55788 -0.00004 -0.00001 -0.00009 -0.00009 2.55779 R18 2.05706 0.00001 0.00000 0.00002 0.00002 2.05708 R19 2.76424 0.00001 0.00000 0.00001 0.00001 2.76425 R20 2.05916 0.00000 -0.00001 0.00000 -0.00001 2.05915 R21 2.66497 0.00000 -0.00001 0.00000 -0.00001 2.66496 R22 2.66201 0.00000 -0.00002 0.00000 -0.00001 2.66200 R23 2.62788 0.00000 0.00000 0.00000 0.00001 2.62789 R24 2.05215 0.00000 -0.00001 0.00001 0.00000 2.05215 R25 2.64330 0.00000 -0.00001 0.00002 0.00000 2.64330 R26 2.05413 0.00000 -0.00001 0.00001 0.00000 2.05413 R27 2.63690 0.00000 -0.00001 0.00002 0.00000 2.63690 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05390 0.00000 -0.00001 0.00001 0.00000 2.05390 R31 2.05555 0.00000 -0.00001 0.00001 0.00000 2.05554 A1 2.09596 0.00000 0.00000 -0.00001 -0.00001 2.09596 A2 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A3 2.09745 0.00000 -0.00001 0.00001 0.00000 2.09746 A4 2.11911 0.00000 0.00000 -0.00002 -0.00002 2.11910 A5 2.08844 0.00000 0.00001 0.00000 0.00001 2.08845 A6 2.07563 0.00000 -0.00001 0.00002 0.00001 2.07564 A7 2.05305 0.00000 -0.00001 0.00003 0.00003 2.05308 A8 2.07090 0.00000 0.00001 0.00001 0.00002 2.07092 A9 2.15923 0.00000 -0.00001 -0.00004 -0.00005 2.15918 A10 2.11130 0.00000 0.00001 -0.00001 0.00000 2.11129 A11 2.09322 0.00000 -0.00001 -0.00001 -0.00003 2.09319 A12 2.07867 0.00000 0.00001 0.00002 0.00003 2.07870 A13 2.10366 0.00000 0.00000 -0.00002 -0.00002 2.10365 A14 2.08612 0.00000 0.00001 0.00000 0.00000 2.08612 A15 2.09340 0.00000 -0.00001 0.00002 0.00001 2.09341 A16 2.08328 0.00000 0.00000 0.00002 0.00002 2.08330 A17 2.10091 0.00000 0.00000 -0.00001 -0.00001 2.10090 A18 2.09899 0.00000 0.00000 -0.00001 -0.00001 2.09898 A19 2.22147 0.00001 0.00000 0.00003 0.00002 2.22149 A20 1.99428 0.00001 0.00002 0.00012 0.00013 1.99441 A21 2.06744 -0.00002 -0.00002 -0.00013 -0.00016 2.06728 A22 2.22094 -0.00006 -0.00001 -0.00031 -0.00035 2.22059 A23 2.06600 0.00004 0.00011 0.00019 0.00028 2.06628 A24 1.99621 0.00002 0.00000 0.00013 0.00011 1.99632 A25 2.22102 -0.00007 -0.00002 -0.00035 -0.00040 2.22062 A26 1.99618 0.00002 0.00000 0.00014 0.00011 1.99629 A27 2.06595 0.00005 0.00012 0.00023 0.00033 2.06627 A28 2.22076 0.00002 0.00003 0.00009 0.00011 2.22088 A29 2.06741 -0.00003 -0.00003 -0.00019 -0.00023 2.06718 A30 1.99501 0.00001 0.00001 0.00011 0.00011 1.99512 A31 2.15841 0.00000 0.00001 -0.00001 0.00000 2.15841 A32 2.07170 -0.00001 -0.00001 -0.00002 -0.00002 2.07168 A33 2.05308 0.00000 -0.00001 0.00003 0.00002 2.05310 A34 2.11145 0.00000 0.00000 -0.00002 -0.00001 2.11144 A35 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A36 2.07881 0.00000 0.00000 0.00001 0.00002 2.07883 A37 2.10350 0.00000 0.00000 -0.00001 0.00000 2.10350 A38 2.08621 0.00000 0.00000 -0.00001 0.00000 2.08621 A39 2.09347 0.00000 -0.00001 0.00001 0.00001 2.09348 A40 2.08333 0.00000 -0.00001 0.00002 0.00001 2.08334 A41 2.09898 0.00000 0.00000 -0.00001 -0.00001 2.09897 A42 2.10088 0.00000 0.00000 -0.00001 0.00000 2.10088 A43 2.09605 0.00000 0.00000 -0.00002 -0.00001 2.09604 A44 2.09745 0.00000 -0.00001 0.00002 0.00001 2.09746 A45 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A46 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 A47 2.07593 0.00000 -0.00001 0.00002 0.00001 2.07595 A48 2.08830 0.00000 0.00000 -0.00001 -0.00001 2.08828 D1 0.00003 -0.00001 0.00001 -0.00071 -0.00070 -0.00066 D2 3.14130 -0.00001 -0.00008 -0.00026 -0.00034 3.14096 D3 -3.14146 -0.00001 0.00004 -0.00034 -0.00030 3.14142 D4 -0.00020 0.00000 -0.00006 0.00010 0.00005 -0.00015 D5 0.00000 0.00001 0.00000 0.00052 0.00052 0.00051 D6 3.14158 0.00001 0.00000 0.00032 0.00031 -3.14129 D7 3.14149 0.00000 -0.00003 0.00015 0.00012 -3.14157 D8 -0.00011 0.00000 -0.00003 -0.00005 -0.00008 -0.00019 D9 -0.00015 0.00001 -0.00004 0.00033 0.00029 0.00014 D10 3.14048 0.00002 -0.00031 0.00125 0.00094 3.14142 D11 -3.14142 0.00000 0.00005 -0.00011 -0.00006 -3.14148 D12 -0.00078 0.00001 -0.00022 0.00081 0.00059 -0.00020 D13 0.00024 0.00000 0.00007 0.00022 0.00029 0.00053 D14 -3.14116 0.00001 0.00012 0.00047 0.00059 -3.14057 D15 -3.14034 -0.00001 0.00035 -0.00074 -0.00039 -3.14073 D16 0.00145 0.00000 0.00040 -0.00050 -0.00010 0.00135 D17 -3.14107 0.00006 0.00015 0.00390 0.00404 -3.13702 D18 0.00247 -0.00005 0.00069 -0.00351 -0.00282 -0.00034 D19 -0.00050 0.00007 -0.00014 0.00488 0.00474 0.00424 D20 -3.14014 -0.00004 0.00040 -0.00253 -0.00212 3.14092 D21 -0.00022 -0.00001 -0.00006 -0.00041 -0.00047 -0.00068 D22 -3.14157 0.00000 0.00001 -0.00005 -0.00004 3.14157 D23 3.14118 -0.00001 -0.00011 -0.00065 -0.00076 3.14042 D24 -0.00017 -0.00001 -0.00005 -0.00029 -0.00034 -0.00051 D25 0.00009 0.00000 0.00003 0.00003 0.00006 0.00015 D26 -3.14149 0.00000 0.00003 0.00023 0.00026 -3.14123 D27 3.14144 -0.00001 -0.00004 -0.00032 -0.00037 3.14108 D28 -0.00014 0.00000 -0.00004 -0.00012 -0.00016 -0.00030 D29 -3.14040 0.00008 0.00479 -0.00032 0.00448 -3.13592 D30 0.01145 -0.00004 -0.00126 -0.00192 -0.00319 0.00826 D31 -0.00082 0.00019 0.00423 0.00736 0.01159 0.01076 D32 -3.13216 0.00008 -0.00183 0.00575 0.00393 -3.12824 D33 0.06283 -0.00008 0.00000 0.00000 0.00000 0.06283 D34 -3.08870 0.00003 0.00585 0.00146 0.00730 -3.08140 D35 -3.08867 0.00003 0.00585 0.00155 0.00740 -3.08126 D36 0.04299 0.00014 0.01170 0.00301 0.01470 0.05769 D37 -3.14045 0.00008 0.00478 -0.00037 0.00441 -3.13604 D38 -0.00070 0.00020 0.00427 0.00748 0.01174 0.01104 D39 0.01143 -0.00004 -0.00127 -0.00187 -0.00314 0.00828 D40 -3.13201 0.00008 -0.00178 0.00597 0.00419 -3.12782 D41 0.00035 0.00008 0.00010 0.00604 0.00614 0.00649 D42 -3.14016 0.00007 0.00040 0.00498 0.00538 -3.13478 D43 -3.13947 -0.00003 0.00059 -0.00153 -0.00093 -3.14041 D44 0.00321 -0.00004 0.00090 -0.00259 -0.00169 0.00152 D45 -3.14026 -0.00001 0.00037 -0.00073 -0.00036 -3.14061 D46 0.00150 0.00000 0.00042 -0.00041 0.00000 0.00150 D47 0.00026 0.00001 0.00007 0.00032 0.00039 0.00065 D48 -3.14117 0.00001 0.00012 0.00064 0.00075 -3.14042 D49 3.14031 0.00002 -0.00036 0.00123 0.00087 3.14118 D50 -0.00098 0.00001 -0.00027 0.00076 0.00048 -0.00050 D51 -0.00026 0.00000 -0.00007 0.00023 0.00016 -0.00010 D52 -3.14155 0.00000 0.00001 -0.00024 -0.00023 3.14140 D53 -0.00014 -0.00001 -0.00004 -0.00045 -0.00049 -0.00063 D54 3.14153 0.00000 -0.00002 -0.00006 -0.00008 3.14145 D55 3.14129 -0.00001 -0.00008 -0.00076 -0.00085 3.14045 D56 -0.00022 -0.00001 -0.00006 -0.00038 -0.00044 -0.00066 D57 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D58 -3.14152 0.00000 0.00002 0.00027 0.00029 -3.14123 D59 3.14153 -0.00001 -0.00002 -0.00037 -0.00039 3.14114 D60 -0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00013 D61 -0.00001 0.00001 0.00000 0.00053 0.00053 0.00051 D62 -3.14159 0.00000 0.00000 0.00019 0.00019 -3.14139 D63 3.14152 0.00000 -0.00002 0.00028 0.00026 -3.14140 D64 -0.00005 0.00000 -0.00001 -0.00006 -0.00007 -0.00012 D65 0.00014 -0.00001 0.00004 -0.00066 -0.00062 -0.00048 D66 3.14143 0.00000 -0.00005 -0.00018 -0.00023 3.14120 D67 -3.14147 -0.00001 0.00003 -0.00033 -0.00029 3.14142 D68 -0.00018 0.00000 -0.00005 0.00015 0.00010 -0.00008 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.035517 0.001800 NO RMS Displacement 0.009183 0.001200 NO Predicted change in Energy=-5.359899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002691 0.047108 0.004860 2 6 0 0.001678 0.056985 1.397865 3 6 0 1.205159 0.013389 2.128673 4 6 0 2.411303 -0.040678 1.399944 5 6 0 2.407368 -0.049757 0.009300 6 6 0 1.201503 -0.006066 -0.698142 7 1 0 1.203477 -0.013702 -1.784641 8 1 0 3.350893 -0.091820 -0.528802 9 1 0 3.360880 -0.076401 1.925669 10 6 0 1.139369 0.026829 3.589909 11 6 0 2.177582 -0.004109 4.457626 12 6 0 2.110611 0.002738 5.911079 13 6 0 0.996895 -0.026314 6.679722 14 6 0 0.928989 -0.012979 8.140865 15 6 0 2.064188 0.041539 8.975803 16 6 0 1.934576 0.050398 10.360340 17 6 0 0.669614 0.005961 10.955714 18 6 0 -0.465998 -0.047593 10.146624 19 6 0 -0.335707 -0.057112 8.759691 20 1 0 -1.225798 -0.099347 8.135875 21 1 0 -1.455332 -0.082334 10.595306 22 1 0 0.573230 0.013419 12.037937 23 1 0 2.825536 0.092703 10.981605 24 1 0 3.057292 0.077814 8.537948 25 1 0 0.026514 -0.069322 6.185899 26 1 0 3.079997 0.032517 6.405410 27 1 0 3.188197 -0.035752 4.054535 28 1 0 0.127834 0.071301 3.992292 29 1 0 -0.941106 0.099151 1.938815 30 1 0 -0.947376 0.081435 -0.531521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.443485 1.408669 0.000000 4 C 2.789504 2.411605 1.410232 0.000000 5 C 2.412009 2.779722 2.437424 1.390679 0.000000 6 C 1.395393 2.415947 2.826884 2.422143 1.398747 7 H 2.158902 3.402597 3.913408 3.406047 2.160759 8 H 3.398620 3.866708 3.417224 2.146044 1.086997 9 H 3.875354 3.403029 2.167120 1.085983 2.140646 10 C 3.762617 2.469881 1.462778 2.533441 3.799269 11 C 4.958159 3.755054 2.523873 3.066820 4.454491 12 C 6.273072 4.981932 3.889287 4.521354 5.909468 13 C 6.749692 5.375446 4.555985 5.465970 6.817956 14 C 8.189397 6.806824 6.018590 6.902032 8.264945 15 C 9.205968 7.853620 6.900864 7.584254 8.973533 16 C 10.535130 9.168539 8.264004 8.973531 10.362316 17 C 10.971549 9.581296 8.843275 9.713311 11.083631 18 C 10.152782 8.761874 8.190484 9.207786 10.536678 19 C 8.761782 7.370436 6.808057 7.855713 9.170270 20 H 8.223798 6.850688 6.481415 7.655373 8.901887 21 H 10.690391 9.313174 8.875317 9.975334 11.268764 22 H 12.046898 10.655501 9.929393 10.795756 12.167833 23 H 11.335337 9.991172 9.000351 9.591539 10.981195 24 H 9.065210 7.766467 6.671833 7.168155 8.554327 25 H 6.182204 4.789765 4.225770 5.347281 6.619609 26 H 7.104240 5.878109 4.669676 5.050466 6.431907 27 H 5.156404 4.149747 2.764743 2.765943 4.119929 28 H 3.989641 2.597532 2.153383 3.456450 4.590769 29 H 2.150235 1.087771 2.156351 3.398320 3.867490 30 H 1.086882 2.150309 3.422670 3.876364 3.400589 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 2.157755 2.488901 0.000000 9 H 3.398858 4.292402 2.454540 0.000000 10 C 4.288627 5.375086 4.676398 2.777672 0.000000 11 C 5.247350 6.317822 5.123360 2.795752 1.353431 12 C 6.671458 7.749017 6.558910 4.177670 2.516291 13 C 7.380729 8.466894 7.583431 5.309610 3.093553 14 C 8.843210 9.929301 9.001942 6.674338 4.555990 15 C 9.712451 10.794955 9.592232 7.169360 5.464738 16 C 11.082897 12.167135 10.981785 8.555355 6.817011 17 C 11.665994 12.751551 11.793767 9.422920 7.380799 18 C 10.972294 12.047547 11.337342 9.068072 6.750796 19 C 9.582078 10.656168 9.993414 7.769748 5.376759 20 H 9.161897 10.213979 9.799122 7.720415 5.125988 21 H 11.602006 12.662427 12.117989 9.917587 7.471277 22 H 12.751581 13.836966 12.870486 10.489853 8.466987 23 H 11.792528 12.869322 11.523867 9.073322 7.581864 24 H 9.421059 10.488130 9.073089 6.621041 5.306988 25 H 6.983883 8.057162 7.492610 5.409954 2.826103 26 H 7.347835 8.402405 6.940616 4.489860 3.419520 27 H 5.151288 6.167299 4.586566 2.136245 2.101782 28 H 4.812372 5.876835 5.554728 3.839965 1.089538 29 H 3.399321 4.298383 4.954478 4.305586 2.657013 30 H 2.157105 2.491091 4.301760 4.962234 4.619921 11 12 13 14 15 11 C 0.000000 12 C 1.455011 0.000000 13 C 2.516392 1.353522 0.000000 14 C 3.889128 2.523574 1.462781 0.000000 15 C 4.519831 3.065322 2.532925 1.410238 0.000000 16 C 5.907965 4.452997 3.798957 2.437476 1.390618 17 C 6.670774 5.246411 4.288620 2.826837 2.422014 18 C 6.273365 4.957953 3.762966 2.443411 2.789374 19 C 4.982690 3.755350 2.470434 1.408669 2.411625 20 H 5.012144 4.011455 2.658210 2.156524 3.398432 21 H 7.132692 5.887714 4.620427 3.422583 3.876229 22 H 7.748249 6.316807 5.375084 3.913365 3.405937 23 H 6.556792 5.121469 4.675926 3.417288 2.146045 24 H 4.174881 2.793257 2.776524 2.166932 1.085950 25 H 2.760122 2.103373 1.089656 2.153956 3.456584 26 H 2.146988 1.088559 2.101910 2.764183 2.763851 27 H 1.088497 2.146958 3.419577 4.669330 5.048590 28 H 2.103257 2.760045 2.826142 4.226063 5.346563 29 H 4.010148 5.010105 5.123260 6.478832 7.652080 30 H 5.887637 7.131940 7.469527 8.873553 9.972980 16 17 18 19 20 16 C 0.000000 17 C 1.398776 0.000000 18 C 2.412060 1.395389 0.000000 19 C 2.779896 2.416023 1.393072 0.000000 20 H 3.867639 3.399290 2.150136 1.087747 0.000000 21 H 3.400632 2.157101 1.086878 2.150274 2.470177 22 H 2.160778 1.086532 2.158885 3.402651 4.298291 23 H 1.087000 2.157821 3.398687 3.866885 4.954631 24 H 2.140644 3.398788 3.875195 3.402913 4.305568 25 H 4.591403 4.813562 3.991288 2.599184 2.317670 26 H 4.117496 5.149361 5.155306 4.149423 4.642389 27 H 6.429787 7.346515 7.104001 5.878508 6.012050 28 H 6.619425 6.984772 6.184058 4.791602 4.362422 29 H 8.899102 9.160108 8.222858 6.849473 6.206772 30 H 11.266732 11.600729 10.689768 9.312355 8.673751 21 22 23 24 25 21 H 0.000000 22 H 2.491068 0.000000 23 H 4.301824 2.488976 0.000000 24 H 4.962070 4.292392 2.454667 0.000000 25 H 4.651764 5.878102 5.555139 3.839192 0.000000 26 H 6.175567 6.165193 4.583659 2.133140 3.063056 27 H 8.021610 8.400903 6.937747 4.486762 3.813146 28 H 6.791893 8.058172 7.491899 5.407842 2.200444 29 H 8.673650 10.212386 9.795902 7.715971 4.359174 30 H 11.139619 12.661285 12.115571 9.914265 6.789324 26 27 28 29 30 26 H 0.000000 27 H 2.354354 0.000000 28 H 3.813124 3.062868 0.000000 29 H 6.010340 4.641725 2.315206 0.000000 30 H 8.021418 6.176456 4.649846 2.470407 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3542943 0.1526591 0.1433898 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2195170514 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000034 0.000708 0.000011 Rot= 1.000000 -0.000039 -0.000001 -0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111018185 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003893 0.000014990 -0.000002330 2 6 0.000002655 -0.000013188 0.000005131 3 6 -0.000008626 0.000004884 -0.000010127 4 6 0.000002283 -0.000018955 0.000000751 5 6 0.000002745 0.000005084 -0.000001115 6 6 -0.000001133 -0.000005409 0.000001534 7 1 -0.000000623 -0.000003950 -0.000000342 8 1 0.000001086 0.000006569 -0.000000171 9 1 -0.000001951 -0.000008967 0.000000150 10 6 -0.000005499 0.000150757 -0.000007396 11 6 0.000004548 -0.000257198 -0.000006403 12 6 0.000005665 0.000250862 0.000010766 13 6 -0.000004816 -0.000146514 0.000010219 14 6 -0.000003595 -0.000009689 0.000002530 15 6 -0.000000445 0.000027709 -0.000004278 16 6 -0.000001808 -0.000004755 0.000002206 17 6 0.000000649 0.000004201 -0.000000703 18 6 -0.000001571 -0.000018658 -0.000000096 19 6 0.000000171 0.000004575 -0.000001540 20 1 0.000000015 -0.000002403 -0.000000596 21 1 -0.000000873 -0.000002221 0.000000489 22 1 -0.000000739 0.000003881 0.000000084 23 1 0.000000312 -0.000002610 0.000000365 24 1 0.000000270 0.000019115 -0.000001154 25 1 0.000003539 0.000025949 -0.000004483 26 1 0.000001701 -0.000029739 0.000003360 27 1 0.000000357 0.000029023 -0.000001822 28 1 0.000002445 -0.000019530 0.000006289 29 1 -0.000000413 -0.000001347 -0.000000216 30 1 -0.000000241 -0.000002468 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257198 RMS 0.000044664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120164 RMS 0.000016532 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-06 DEPred=-5.36D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5888D-02 Trust test= 1.02D+00 RLast= 2.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00954 0.01258 0.01576 0.01748 0.01759 Eigenvalues --- 0.01990 0.02002 0.02007 0.02056 0.02066 Eigenvalues --- 0.02069 0.02085 0.02085 0.02125 0.02126 Eigenvalues --- 0.02131 0.02133 0.02148 0.02149 0.02165 Eigenvalues --- 0.02165 0.02170 0.02170 0.02344 0.02548 Eigenvalues --- 0.02704 0.15719 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16149 Eigenvalues --- 0.21396 0.21984 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22556 0.23463 0.23754 Eigenvalues --- 0.24887 0.26925 0.34788 0.34877 0.34965 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35162 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35267 Eigenvalues --- 0.35364 0.36612 0.36984 0.39483 0.41066 Eigenvalues --- 0.41141 0.41618 0.42296 0.44786 0.45083 Eigenvalues --- 0.45273 0.45309 0.46356 0.46481 0.47021 Eigenvalues --- 0.47042 0.54134 0.544021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.60901004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01867 -0.01867 Iteration 1 RMS(Cart)= 0.00294683 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00000 0.00000 2.63248 R2 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66200 0.00000 0.00000 -0.00001 -0.00001 2.66199 R5 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R6 2.66495 0.00000 0.00000 0.00000 0.00000 2.66495 R7 2.76425 0.00001 0.00000 0.00002 0.00002 2.76427 R8 2.62800 0.00000 0.00000 0.00000 0.00000 2.62801 R9 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R10 2.64325 0.00000 0.00000 0.00000 0.00000 2.64325 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55761 0.00001 0.00000 0.00002 0.00002 2.55763 R14 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R15 2.74957 0.00002 0.00000 0.00005 0.00005 2.74962 R16 2.05696 0.00000 0.00000 0.00000 0.00000 2.05697 R17 2.55779 0.00001 0.00000 0.00001 0.00001 2.55780 R18 2.05708 0.00000 0.00000 0.00001 0.00001 2.05708 R19 2.76425 0.00000 0.00000 -0.00001 -0.00001 2.76425 R20 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R21 2.66496 0.00000 0.00000 0.00000 0.00000 2.66496 R22 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R23 2.62789 0.00000 0.00000 0.00001 0.00001 2.62789 R24 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R25 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63690 0.00000 0.00000 0.00000 0.00000 2.63691 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A2 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A3 2.09746 0.00000 0.00000 -0.00001 -0.00001 2.09745 A4 2.11910 0.00000 0.00000 -0.00001 -0.00001 2.11909 A5 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 A6 2.07564 0.00000 0.00000 0.00001 0.00001 2.07564 A7 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 A8 2.07092 0.00000 0.00000 0.00001 0.00001 2.07094 A9 2.15918 0.00000 0.00000 -0.00002 -0.00002 2.15916 A10 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A11 2.09319 0.00000 0.00000 -0.00001 -0.00001 2.09318 A12 2.07870 0.00000 0.00000 0.00001 0.00001 2.07871 A13 2.10365 0.00000 0.00000 -0.00001 -0.00001 2.10364 A14 2.08612 0.00000 0.00000 0.00000 0.00000 2.08613 A15 2.09341 0.00000 0.00000 0.00000 0.00000 2.09342 A16 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A17 2.10090 0.00000 0.00000 -0.00001 -0.00001 2.10089 A18 2.09898 0.00000 0.00000 0.00000 0.00000 2.09899 A19 2.22149 0.00001 0.00000 0.00003 0.00003 2.22152 A20 1.99441 0.00000 0.00000 0.00003 0.00003 1.99444 A21 2.06728 -0.00001 0.00000 -0.00006 -0.00007 2.06721 A22 2.22059 -0.00001 -0.00001 -0.00007 -0.00008 2.22051 A23 2.06628 0.00000 0.00001 0.00003 0.00003 2.06631 A24 1.99632 0.00001 0.00000 0.00005 0.00005 1.99637 A25 2.22062 -0.00002 -0.00001 -0.00010 -0.00011 2.22052 A26 1.99629 0.00001 0.00000 0.00006 0.00006 1.99635 A27 2.06627 0.00001 0.00001 0.00004 0.00005 2.06632 A28 2.22088 0.00001 0.00000 0.00005 0.00005 2.22093 A29 2.06718 -0.00001 0.00000 -0.00007 -0.00007 2.06711 A30 1.99512 0.00000 0.00000 0.00002 0.00002 1.99514 A31 2.15841 0.00000 0.00000 -0.00001 -0.00001 2.15840 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07167 A33 2.05310 0.00000 0.00000 0.00001 0.00001 2.05311 A34 2.11144 0.00000 0.00000 -0.00001 -0.00001 2.11143 A35 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A36 2.07883 0.00000 0.00000 0.00001 0.00001 2.07884 A37 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A38 2.08621 0.00000 0.00000 0.00000 0.00000 2.08621 A39 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A40 2.08334 0.00000 0.00000 0.00001 0.00001 2.08335 A41 2.09897 0.00000 0.00000 0.00000 0.00000 2.09896 A42 2.10088 0.00000 0.00000 0.00000 0.00000 2.10087 A43 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A44 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A45 2.08968 0.00000 0.00000 0.00000 0.00001 2.08969 A46 2.11896 0.00000 0.00000 0.00000 0.00000 2.11895 A47 2.07595 0.00000 0.00000 0.00000 0.00000 2.07594 A48 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 D1 -0.00066 0.00001 -0.00001 0.00028 0.00027 -0.00039 D2 3.14096 0.00000 -0.00001 0.00000 -0.00001 3.14095 D3 3.14142 0.00000 -0.00001 0.00015 0.00014 3.14156 D4 -0.00015 0.00000 0.00000 -0.00013 -0.00013 -0.00028 D5 0.00051 0.00000 0.00001 -0.00010 -0.00009 0.00042 D6 -3.14129 0.00000 0.00001 -0.00014 -0.00014 -3.14143 D7 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14153 D8 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D9 0.00014 -0.00001 0.00001 -0.00039 -0.00039 -0.00025 D10 3.14142 0.00000 0.00002 -0.00021 -0.00020 3.14123 D11 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D12 -0.00020 0.00000 0.00001 0.00007 0.00008 -0.00012 D13 0.00053 0.00001 0.00001 0.00034 0.00034 0.00087 D14 -3.14057 0.00001 0.00001 0.00040 0.00041 -3.14016 D15 -3.14073 0.00000 -0.00001 0.00015 0.00014 -3.14059 D16 0.00135 0.00000 0.00000 0.00021 0.00021 0.00156 D17 -3.13702 0.00001 0.00008 0.00127 0.00134 -3.13568 D18 -0.00034 0.00002 -0.00005 0.00166 0.00161 0.00127 D19 0.00424 0.00001 0.00009 0.00146 0.00154 0.00578 D20 3.14092 0.00003 -0.00004 0.00185 0.00181 -3.14045 D21 -0.00068 0.00000 -0.00001 -0.00017 -0.00018 -0.00086 D22 3.14157 0.00000 0.00000 -0.00014 -0.00014 3.14143 D23 3.14042 0.00000 -0.00001 -0.00023 -0.00025 3.14018 D24 -0.00051 0.00000 -0.00001 -0.00020 -0.00020 -0.00071 D25 0.00015 0.00000 0.00000 0.00005 0.00005 0.00020 D26 -3.14123 0.00000 0.00000 0.00009 0.00009 -3.14114 D27 3.14108 0.00000 -0.00001 0.00001 0.00000 3.14108 D28 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D29 -3.13592 -0.00001 0.00008 0.00090 0.00098 -3.13494 D30 0.00826 0.00005 -0.00006 0.00083 0.00077 0.00903 D31 0.01076 -0.00003 0.00022 0.00049 0.00070 0.01147 D32 -3.12824 0.00004 0.00007 0.00041 0.00049 -3.12775 D33 0.06283 0.00012 0.00000 0.00000 0.00000 0.06283 D34 -3.08140 0.00005 0.00014 0.00000 0.00014 -3.08126 D35 -3.08126 0.00006 0.00014 0.00007 0.00021 -3.08106 D36 0.05769 -0.00001 0.00027 0.00007 0.00035 0.05804 D37 -3.13604 -0.00001 0.00008 0.00093 0.00101 -3.13503 D38 0.01104 -0.00002 0.00022 0.00061 0.00083 0.01187 D39 0.00828 0.00006 -0.00006 0.00093 0.00087 0.00915 D40 -3.12782 0.00004 0.00008 0.00061 0.00069 -3.12713 D41 0.00649 0.00003 0.00011 0.00258 0.00269 0.00918 D42 -3.13478 0.00002 0.00010 0.00236 0.00246 -3.13231 D43 -3.14041 0.00004 -0.00002 0.00289 0.00287 -3.13754 D44 0.00152 0.00003 -0.00003 0.00267 0.00264 0.00416 D45 -3.14061 0.00000 -0.00001 0.00022 0.00021 -3.14040 D46 0.00150 0.00001 0.00000 0.00037 0.00037 0.00187 D47 0.00065 0.00001 0.00001 0.00043 0.00044 0.00109 D48 -3.14042 0.00001 0.00001 0.00058 0.00060 -3.13982 D49 3.14118 -0.00001 0.00002 -0.00029 -0.00028 3.14091 D50 -0.00050 0.00000 0.00001 0.00003 0.00004 -0.00046 D51 -0.00010 -0.00001 0.00000 -0.00049 -0.00049 -0.00059 D52 3.14140 0.00000 0.00000 -0.00017 -0.00017 3.14123 D53 -0.00063 0.00000 -0.00001 -0.00020 -0.00021 -0.00084 D54 3.14145 0.00000 0.00000 -0.00013 -0.00013 3.14132 D55 3.14045 -0.00001 -0.00002 -0.00035 -0.00036 3.14008 D56 -0.00066 -0.00001 -0.00001 -0.00028 -0.00029 -0.00095 D57 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D58 -3.14123 0.00000 0.00001 0.00011 0.00011 -3.14112 D59 3.14114 0.00000 -0.00001 -0.00006 -0.00007 3.14108 D60 -0.00013 0.00000 0.00000 0.00004 0.00003 -0.00010 D61 0.00051 0.00000 0.00001 -0.00007 -0.00006 0.00045 D62 -3.14139 0.00000 0.00000 0.00007 0.00007 -3.14132 D63 -3.14140 0.00000 0.00000 -0.00017 -0.00016 -3.14156 D64 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D65 -0.00048 0.00001 -0.00001 0.00032 0.00031 -0.00017 D66 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D67 3.14142 0.00000 -0.00001 0.00018 0.00018 -3.14158 D68 -0.00008 0.00000 0.00000 -0.00015 -0.00014 -0.00022 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011918 0.001800 NO RMS Displacement 0.002947 0.001200 NO Predicted change in Energy=-3.026982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002776 0.050250 0.005110 2 6 0 0.001775 0.060141 1.398117 3 6 0 1.205238 0.013777 2.128775 4 6 0 2.411150 -0.043573 1.399910 5 6 0 2.407034 -0.052718 0.009266 6 6 0 1.201194 -0.006041 -0.698031 7 1 0 1.203009 -0.013830 -1.784530 8 1 0 3.350385 -0.097217 -0.528945 9 1 0 3.360677 -0.081882 1.925538 10 6 0 1.139691 0.027643 3.590027 11 6 0 2.177987 -0.004195 4.457630 12 6 0 2.111047 0.001947 5.911115 13 6 0 0.997246 -0.027004 6.679651 14 6 0 0.929104 -0.013204 8.140775 15 6 0 2.064037 0.044891 8.975830 16 6 0 1.934221 0.053752 10.360350 17 6 0 0.669309 0.005999 10.955573 18 6 0 -0.466054 -0.050890 10.146357 19 6 0 -0.335559 -0.060348 8.759442 20 1 0 -1.225448 -0.105207 8.135520 21 1 0 -1.455348 -0.088161 10.594924 22 1 0 0.572764 0.013576 12.037781 23 1 0 2.824979 0.098731 10.981718 24 1 0 3.057077 0.084121 8.538078 25 1 0 0.026958 -0.070125 6.185666 26 1 0 3.080426 0.031185 6.405503 27 1 0 3.188554 -0.036287 4.054449 28 1 0 0.128270 0.073031 3.992594 29 1 0 -0.940835 0.104755 1.939174 30 1 0 -0.947435 0.086884 -0.531166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.443477 1.408664 0.000000 4 C 2.789499 2.411607 1.410233 0.000000 5 C 2.412012 2.779733 2.437428 1.390680 0.000000 6 C 1.395393 2.415951 2.826878 2.422139 1.398748 7 H 2.158897 3.402598 3.913403 3.406045 2.160761 8 H 3.398625 3.866719 3.417229 2.146048 1.086997 9 H 3.875348 3.403024 2.167112 1.085981 2.140651 10 C 3.762628 2.469895 1.462788 2.533435 3.799272 11 C 4.958187 3.755084 2.523911 3.066849 4.454521 12 C 6.273075 4.981924 3.889309 4.521405 5.909519 13 C 6.749482 5.375236 4.555809 5.465808 6.817786 14 C 8.189106 6.806523 6.018399 6.901930 8.264822 15 C 9.205735 7.853337 6.900773 7.584384 8.973653 16 C 10.534845 9.168207 8.263888 8.973651 10.362424 17 C 10.971158 9.580893 8.843057 9.713247 11.083537 18 C 10.152327 8.761444 8.190178 9.207534 10.536377 19 C 8.761353 7.370036 6.807738 7.855406 9.169922 20 H 8.223300 6.850257 6.481001 7.654873 8.901331 21 H 10.689868 9.312705 8.874953 9.974973 11.268337 22 H 12.046483 10.655077 9.929171 10.795704 12.167749 23 H 11.335099 9.990865 9.000299 9.591796 10.981453 24 H 9.065064 7.766241 6.671839 7.168471 8.554644 25 H 6.181799 4.789387 4.225369 5.346824 6.619137 26 H 7.104331 5.878167 4.669800 5.050691 6.432134 27 H 5.156474 4.149815 2.764827 2.766042 4.120019 28 H 3.989702 2.597591 2.153414 3.456464 4.590804 29 H 2.150239 1.087771 2.156352 3.398324 3.867501 30 H 1.086884 2.150313 3.422665 3.876360 3.400591 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157759 2.488909 0.000000 9 H 3.398857 4.292408 2.454553 0.000000 10 C 4.288631 5.375090 4.676398 2.777643 0.000000 11 C 5.247376 6.317850 5.123388 2.795761 1.353442 12 C 6.671484 7.749047 6.558976 4.177729 2.516275 13 C 7.380530 8.466692 7.583274 5.309464 3.093388 14 C 8.842995 9.929083 9.001872 6.674312 4.555800 15 C 9.712398 10.794914 9.592478 7.169656 5.464575 16 C 11.082810 12.167060 10.982034 8.555655 6.816834 17 C 11.665742 12.751293 11.793769 9.422989 7.380582 18 C 10.971894 12.047124 11.337082 9.067893 6.750558 19 C 9.581668 10.655736 9.993082 7.769483 5.376519 20 H 9.161334 10.213381 9.798534 7.719907 5.125723 21 H 11.601500 12.661883 12.117575 9.917278 7.471025 22 H 12.751322 13.836699 12.870512 10.489949 8.466767 23 H 11.792547 12.869364 11.524314 9.073808 7.581711 24 H 9.421154 10.488251 9.073579 6.621588 5.306861 25 H 6.983424 8.056692 7.492123 5.409483 2.825787 26 H 7.347999 8.402580 6.940889 4.490146 3.419556 27 H 5.151367 6.167380 4.586656 2.136345 2.101812 28 H 4.812419 5.876884 5.554757 3.839944 1.089537 29 H 3.399325 4.298383 4.954490 4.305581 2.657038 30 H 2.157102 2.491079 4.301762 4.962229 4.619940 11 12 13 14 15 11 C 0.000000 12 C 1.455038 0.000000 13 C 2.516356 1.353528 0.000000 14 C 3.889132 2.523609 1.462777 0.000000 15 C 4.519903 3.065377 2.532913 1.410236 0.000000 16 C 5.908036 4.453049 3.798946 2.437469 1.390621 17 C 6.670794 5.246446 4.288607 2.826827 2.422017 18 C 6.273336 4.957975 3.762960 2.443408 2.789385 19 C 4.982635 3.755361 2.470428 1.408668 2.411630 20 H 5.012030 4.011441 2.658202 2.156522 3.398435 21 H 7.132640 5.887730 4.620425 3.422584 3.876241 22 H 7.748274 6.316842 5.375071 3.913356 3.405939 23 H 6.556899 5.121531 4.675917 3.417284 2.146047 24 H 4.175005 2.793325 2.776509 2.166931 1.085953 25 H 2.759960 2.103331 1.089652 2.153964 3.456579 26 H 2.147058 1.088562 2.101946 2.764294 2.764021 27 H 1.088499 2.147018 3.419590 4.669443 5.048872 28 H 2.103226 2.759924 2.825845 4.225657 5.346085 29 H 4.010179 5.010076 5.123050 6.478460 7.651625 30 H 5.887669 7.131936 7.469313 8.873217 9.972648 16 17 18 19 20 16 C 0.000000 17 C 1.398776 0.000000 18 C 2.412066 1.395391 0.000000 19 C 2.779897 2.416020 1.393072 0.000000 20 H 3.867640 3.399289 2.150138 1.087747 0.000000 21 H 3.400639 2.157104 1.086879 2.150278 2.470185 22 H 2.160777 1.086532 2.158885 3.402649 4.298292 23 H 1.087001 2.157823 3.398692 3.866887 4.954633 24 H 2.140654 3.398797 3.875208 3.402918 4.305568 25 H 4.591404 4.813567 3.991304 2.599200 2.317689 26 H 4.117658 5.149492 5.155409 4.149501 4.642425 27 H 6.430073 7.346693 7.104062 5.878512 6.011929 28 H 6.618923 6.984289 6.183637 4.791218 4.362128 29 H 8.898581 9.159573 8.222377 6.849064 6.206432 30 H 11.266329 11.600241 10.689257 9.311900 8.673272 21 22 23 24 25 21 H 0.000000 22 H 2.491069 0.000000 23 H 4.301830 2.488974 0.000000 24 H 4.962084 4.292401 2.454680 0.000000 25 H 4.651787 5.878109 5.555137 3.839174 0.000000 26 H 6.175657 6.165325 4.583837 2.133360 3.063047 27 H 8.021616 8.401097 6.938117 4.487172 3.812993 28 H 6.791509 8.057676 7.491378 5.407352 2.200073 29 H 8.673174 10.211815 9.795355 7.715521 4.358887 30 H 11.139053 12.660759 12.115187 9.913997 6.788956 26 27 28 29 30 26 H 0.000000 27 H 2.354505 0.000000 28 H 3.813017 3.062860 0.000000 29 H 6.010328 4.641781 2.315281 0.000000 30 H 8.021480 6.176524 4.649918 2.470414 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3539920 0.1526648 0.1433970 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2228920168 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000015 0.000097 0.000003 Rot= 1.000000 -0.000006 0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111018713 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001675 -0.000004120 -0.000001361 2 6 0.000001391 0.000010730 0.000002604 3 6 -0.000004325 0.000002331 -0.000001195 4 6 0.000002410 -0.000002611 -0.000000269 5 6 0.000001963 0.000002744 0.000000486 6 6 -0.000000677 0.000002481 0.000000809 7 1 0.000000004 -0.000000969 -0.000000065 8 1 0.000000387 0.000000883 0.000000218 9 1 -0.000000838 -0.000007694 0.000001169 10 6 0.000002946 0.000130235 -0.000004068 11 6 -0.000001850 -0.000293438 0.000000959 12 6 0.000000876 0.000287702 -0.000000524 13 6 0.000001618 -0.000124430 0.000005904 14 6 -0.000001857 -0.000008368 -0.000001794 15 6 0.000000831 0.000011410 -0.000001205 16 6 -0.000001318 -0.000002421 0.000001765 17 6 0.000001207 -0.000003156 -0.000000622 18 6 -0.000001246 -0.000000088 -0.000001230 19 6 -0.000000108 -0.000019415 0.000000266 20 1 0.000000319 -0.000001901 -0.000000463 21 1 -0.000000222 -0.000001344 0.000000109 22 1 -0.000000562 0.000000711 -0.000000027 23 1 -0.000000628 0.000003278 0.000000141 24 1 -0.000000683 0.000018253 -0.000000710 25 1 -0.000000497 0.000022249 -0.000000403 26 1 -0.000000935 -0.000021686 0.000000680 27 1 -0.000000184 0.000020770 -0.000000694 28 1 -0.000000024 -0.000016777 0.000000435 29 1 0.000000069 -0.000002090 -0.000000562 30 1 0.000000258 -0.000003267 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293438 RMS 0.000047646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135337 RMS 0.000017134 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.28D-07 DEPred=-3.03D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.82D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00198 0.01258 0.01358 0.01748 0.01769 Eigenvalues --- 0.01967 0.01991 0.02007 0.02055 0.02058 Eigenvalues --- 0.02066 0.02085 0.02091 0.02125 0.02125 Eigenvalues --- 0.02132 0.02133 0.02148 0.02153 0.02165 Eigenvalues --- 0.02165 0.02170 0.02172 0.02474 0.02702 Eigenvalues --- 0.03541 0.15720 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.16152 Eigenvalues --- 0.21567 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22109 0.22657 0.23463 0.23824 Eigenvalues --- 0.24891 0.27001 0.34789 0.34878 0.34971 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35268 Eigenvalues --- 0.35365 0.36610 0.37145 0.39479 0.41068 Eigenvalues --- 0.41140 0.41618 0.42300 0.44786 0.45088 Eigenvalues --- 0.45273 0.45310 0.46356 0.46483 0.47024 Eigenvalues --- 0.47042 0.54134 0.544581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.16804063D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.89525 -2.88347 -0.01178 Iteration 1 RMS(Cart)= 0.01468153 RMS(Int)= 0.00006001 Iteration 2 RMS(Cart)= 0.00009942 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00001 0.00000 0.00002 2.63250 R2 2.63691 0.00000 0.00000 -0.00001 -0.00001 2.63690 R3 2.05391 0.00000 0.00001 0.00000 0.00000 2.05392 R4 2.66199 0.00000 -0.00003 -0.00001 -0.00004 2.66195 R5 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R6 2.66495 0.00000 0.00000 0.00000 0.00001 2.66496 R7 2.76427 0.00000 0.00005 -0.00002 0.00003 2.76430 R8 2.62801 0.00000 0.00001 -0.00001 0.00000 2.62801 R9 2.05221 0.00000 -0.00001 0.00000 -0.00001 2.05220 R10 2.64325 0.00000 0.00000 0.00000 0.00001 2.64326 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55763 0.00000 0.00006 0.00000 0.00006 2.55769 R14 2.05893 0.00000 -0.00001 0.00000 -0.00001 2.05892 R15 2.74962 0.00000 0.00015 -0.00003 0.00012 2.74974 R16 2.05697 0.00000 0.00001 -0.00001 0.00000 2.05697 R17 2.55780 0.00000 0.00003 0.00000 0.00003 2.55783 R18 2.05708 0.00000 0.00002 -0.00002 0.00000 2.05709 R19 2.76425 0.00000 -0.00002 -0.00003 -0.00005 2.76420 R20 2.05914 0.00000 -0.00002 0.00000 -0.00002 2.05912 R21 2.66496 0.00000 -0.00001 0.00001 -0.00001 2.66495 R22 2.66200 0.00000 -0.00001 0.00000 -0.00001 2.66198 R23 2.62789 0.00000 0.00001 0.00000 0.00002 2.62791 R24 2.05215 0.00000 0.00001 0.00000 0.00001 2.05217 R25 2.64330 0.00000 0.00000 -0.00001 -0.00001 2.64330 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63691 0.00000 0.00001 0.00000 0.00001 2.63692 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 -0.00001 0.00000 2.63252 R30 2.05390 0.00000 0.00001 0.00000 0.00000 2.05391 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09596 0.00000 0.00001 0.00001 0.00002 2.09598 A2 2.08977 0.00000 0.00000 0.00000 0.00000 2.08978 A3 2.09745 0.00000 -0.00001 0.00000 -0.00002 2.09743 A4 2.11909 0.00000 -0.00003 -0.00002 -0.00004 2.11905 A5 2.08845 0.00000 0.00001 0.00000 0.00001 2.08846 A6 2.07564 0.00000 0.00002 0.00001 0.00003 2.07568 A7 2.05309 0.00000 0.00002 0.00002 0.00004 2.05312 A8 2.07094 0.00000 0.00004 0.00003 0.00007 2.07101 A9 2.15916 0.00000 -0.00006 -0.00004 -0.00011 2.15905 A10 2.11129 0.00000 0.00001 0.00000 0.00000 2.11130 A11 2.09318 0.00000 -0.00003 -0.00002 -0.00005 2.09313 A12 2.07871 0.00000 0.00002 0.00002 0.00005 2.07876 A13 2.10364 0.00000 -0.00003 -0.00001 -0.00004 2.10360 A14 2.08613 0.00000 0.00001 0.00001 0.00002 2.08615 A15 2.09342 0.00000 0.00001 0.00000 0.00002 2.09344 A16 2.08330 0.00000 0.00001 0.00001 0.00002 2.08332 A17 2.10089 0.00000 -0.00002 -0.00001 -0.00003 2.10086 A18 2.09899 0.00000 0.00001 0.00000 0.00001 2.09900 A19 2.22152 0.00000 0.00009 -0.00005 0.00004 2.22156 A20 1.99444 0.00000 0.00010 0.00001 0.00011 1.99455 A21 2.06721 0.00000 -0.00019 0.00004 -0.00015 2.06706 A22 2.22051 0.00000 -0.00024 0.00004 -0.00020 2.22031 A23 2.06631 0.00000 0.00009 -0.00002 0.00007 2.06638 A24 1.99637 0.00000 0.00015 -0.00002 0.00012 1.99649 A25 2.22052 0.00000 -0.00032 0.00004 -0.00028 2.22024 A26 1.99635 0.00000 0.00018 -0.00002 0.00016 1.99651 A27 2.06632 0.00000 0.00014 -0.00002 0.00012 2.06643 A28 2.22093 0.00000 0.00015 -0.00003 0.00012 2.22105 A29 2.06711 0.00000 -0.00021 0.00003 -0.00018 2.06692 A30 1.99514 0.00000 0.00006 0.00000 0.00006 1.99520 A31 2.15840 0.00000 -0.00003 -0.00001 -0.00004 2.15836 A32 2.07167 0.00000 -0.00001 0.00000 -0.00001 2.07167 A33 2.05311 0.00000 0.00004 0.00001 0.00005 2.05316 A34 2.11143 0.00000 -0.00003 -0.00001 -0.00004 2.11139 A35 2.09292 0.00000 0.00000 0.00000 -0.00001 2.09291 A36 2.07884 0.00000 0.00003 0.00001 0.00004 2.07888 A37 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A38 2.08621 0.00000 0.00000 0.00000 0.00000 2.08621 A39 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A40 2.08335 0.00000 0.00002 0.00001 0.00002 2.08337 A41 2.09896 0.00000 -0.00001 0.00000 -0.00001 2.09895 A42 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10086 A43 2.09603 0.00000 -0.00002 0.00000 -0.00002 2.09601 A44 2.09747 0.00000 0.00001 -0.00001 0.00000 2.09746 A45 2.08969 0.00000 0.00001 0.00001 0.00002 2.08971 A46 2.11895 0.00000 0.00000 -0.00001 -0.00001 2.11894 A47 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07594 A48 2.08829 0.00000 0.00001 0.00001 0.00002 2.08831 D1 -0.00039 0.00000 0.00076 -0.00043 0.00034 -0.00006 D2 3.14095 0.00000 -0.00003 -0.00021 -0.00025 3.14070 D3 3.14156 0.00000 0.00041 -0.00019 0.00022 -3.14141 D4 -0.00028 0.00000 -0.00039 0.00002 -0.00037 -0.00065 D5 0.00042 0.00000 -0.00025 0.00040 0.00015 0.00057 D6 -3.14143 0.00000 -0.00039 0.00011 -0.00028 3.14148 D7 -3.14153 0.00000 0.00010 0.00017 0.00027 -3.14127 D8 -0.00020 0.00000 -0.00003 -0.00013 -0.00016 -0.00036 D9 -0.00025 0.00000 -0.00112 0.00026 -0.00086 -0.00111 D10 3.14123 0.00000 -0.00056 0.00002 -0.00053 3.14069 D11 3.14159 0.00000 -0.00033 0.00004 -0.00028 3.14131 D12 -0.00012 0.00000 0.00023 -0.00019 0.00004 -0.00007 D13 0.00087 0.00000 0.00099 -0.00007 0.00093 0.00180 D14 -3.14016 0.00001 0.00119 0.00063 0.00181 -3.13835 D15 -3.14059 0.00000 0.00040 0.00018 0.00058 -3.14001 D16 0.00156 0.00001 0.00060 0.00087 0.00147 0.00303 D17 -3.13568 0.00002 0.00393 0.00449 0.00842 -3.12726 D18 0.00127 0.00002 0.00463 0.00345 0.00808 0.00935 D19 0.00578 0.00002 0.00453 0.00424 0.00877 0.01456 D20 -3.14045 0.00002 0.00523 0.00320 0.00843 -3.13203 D21 -0.00086 0.00000 -0.00053 0.00005 -0.00047 -0.00134 D22 3.14143 0.00000 -0.00040 0.00034 -0.00006 3.14138 D23 3.14018 0.00000 -0.00072 -0.00064 -0.00136 3.13882 D24 -0.00071 0.00000 -0.00059 -0.00035 -0.00094 -0.00165 D25 0.00020 0.00000 0.00014 -0.00022 -0.00008 0.00012 D26 -3.14114 0.00000 0.00028 0.00007 0.00035 -3.14079 D27 3.14108 0.00000 0.00001 -0.00051 -0.00050 3.14059 D28 -0.00025 0.00000 0.00015 -0.00021 -0.00007 -0.00032 D29 -3.13494 -0.00004 0.00290 -0.00063 0.00226 -3.13268 D30 0.00903 0.00004 0.00218 -0.00028 0.00191 0.01094 D31 0.01147 -0.00004 0.00217 0.00045 0.00262 0.01409 D32 -3.12775 0.00004 0.00146 0.00081 0.00226 -3.12548 D33 0.06283 0.00014 0.00000 0.00000 0.00000 0.06283 D34 -3.08126 0.00006 0.00049 -0.00060 -0.00011 -3.08137 D35 -3.08106 0.00006 0.00069 -0.00035 0.00034 -3.08072 D36 0.05804 -0.00001 0.00118 -0.00095 0.00023 0.05827 D37 -3.13503 -0.00004 0.00299 -0.00065 0.00234 -3.13269 D38 0.01187 -0.00003 0.00254 0.00081 0.00335 0.01522 D39 0.00915 0.00004 0.00248 -0.00002 0.00246 0.01161 D40 -3.12713 0.00005 0.00203 0.00143 0.00347 -3.12367 D41 0.00918 0.00003 0.00786 0.00738 0.01524 0.02442 D42 -3.13231 0.00003 0.00720 0.00753 0.01473 -3.11758 D43 -3.13754 0.00003 0.00829 0.00598 0.01427 -3.12327 D44 0.00416 0.00003 0.00763 0.00612 0.01375 0.01791 D45 -3.14040 0.00000 0.00061 0.00034 0.00095 -3.13945 D46 0.00187 0.00001 0.00108 0.00131 0.00238 0.00426 D47 0.00109 0.00000 0.00127 0.00019 0.00147 0.00256 D48 -3.13982 0.00001 0.00173 0.00116 0.00290 -3.13693 D49 3.14091 0.00000 -0.00079 -0.00016 -0.00095 3.13996 D50 -0.00046 0.00000 0.00012 -0.00027 -0.00014 -0.00060 D51 -0.00059 0.00000 -0.00142 -0.00002 -0.00143 -0.00202 D52 3.14123 0.00000 -0.00050 -0.00013 -0.00063 3.14061 D53 -0.00084 0.00000 -0.00060 -0.00004 -0.00064 -0.00148 D54 3.14132 0.00000 -0.00038 0.00036 -0.00002 3.14130 D55 3.14008 -0.00001 -0.00106 -0.00100 -0.00206 3.13802 D56 -0.00095 0.00000 -0.00084 -0.00060 -0.00144 -0.00239 D57 0.00005 0.00000 0.00003 -0.00030 -0.00027 -0.00022 D58 -3.14112 0.00000 0.00032 0.00013 0.00045 -3.14068 D59 3.14108 0.00000 -0.00019 -0.00070 -0.00089 3.14018 D60 -0.00010 0.00000 0.00010 -0.00027 -0.00018 -0.00027 D61 0.00045 0.00000 -0.00017 0.00048 0.00031 0.00076 D62 -3.14132 0.00000 0.00021 0.00029 0.00050 -3.14082 D63 -3.14156 0.00000 -0.00046 0.00005 -0.00041 3.14121 D64 -0.00015 0.00000 -0.00008 -0.00014 -0.00022 -0.00037 D65 -0.00017 0.00000 0.00089 -0.00032 0.00057 0.00040 D66 3.14119 0.00000 -0.00004 -0.00021 -0.00024 3.14095 D67 -3.14158 0.00000 0.00051 -0.00013 0.00038 -3.14121 D68 -0.00022 0.00000 -0.00041 -0.00002 -0.00044 -0.00066 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.062095 0.001800 NO RMS Displacement 0.014686 0.001200 NO Predicted change in Energy=-1.242948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002467 0.066018 0.005617 2 6 0 0.002411 0.075596 1.398633 3 6 0 1.205346 0.014493 2.129039 4 6 0 2.410303 -0.058426 1.399982 5 6 0 2.405874 -0.067181 0.009335 6 6 0 1.200588 -0.005156 -0.697731 7 1 0 1.202077 -0.013027 -1.784232 8 1 0 3.348481 -0.123813 -0.529040 9 1 0 3.359245 -0.110094 1.925512 10 6 0 1.140389 0.029560 3.590321 11 6 0 2.178854 -0.005873 4.457627 12 6 0 2.112027 -0.001135 5.911186 13 6 0 0.997979 -0.028087 6.679468 14 6 0 0.929306 -0.012994 8.140530 15 6 0 2.063146 0.062279 8.975691 16 6 0 1.932959 0.070319 10.360191 17 6 0 0.668725 0.005372 10.955221 18 6 0 -0.465625 -0.067583 10.145861 19 6 0 -0.334753 -0.076257 8.758979 20 1 0 -1.223802 -0.133927 8.134917 21 1 0 -1.454405 -0.117839 10.594299 22 1 0 0.571869 0.012796 12.037403 23 1 0 2.822854 0.128736 10.981679 24 1 0 3.055498 0.116980 8.538022 25 1 0 0.027899 -0.071402 6.185113 26 1 0 3.081436 0.024980 6.405694 27 1 0 3.189247 -0.040442 4.054215 28 1 0 0.129370 0.079593 3.993334 29 1 0 -0.939471 0.132096 1.939845 30 1 0 -0.946682 0.114418 -0.530515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.443438 1.408644 0.000000 4 C 2.789480 2.411619 1.410236 0.000000 5 C 2.412025 2.779779 2.437435 1.390682 0.000000 6 C 1.395388 2.415966 2.826843 2.422116 1.398751 7 H 2.158873 3.402599 3.913369 3.406037 2.160773 8 H 3.398639 3.866765 3.417242 2.146061 1.086997 9 H 3.875322 3.403001 2.167078 1.085975 2.140675 10 C 3.762653 2.469941 1.462802 2.533379 3.799247 11 C 4.958198 3.755128 2.523976 3.066843 4.454504 12 C 6.273065 4.981918 3.889338 4.521417 5.909531 13 C 6.749077 5.374861 4.555350 5.465213 6.817212 14 C 8.188483 6.805892 6.017888 6.901479 8.264353 15 C 9.204836 7.852300 6.900344 7.584620 8.973838 16 C 10.533903 9.167146 8.263438 8.973839 10.362567 17 C 10.970324 9.580046 8.842484 9.712865 11.083112 18 C 10.151695 8.760911 8.189525 9.206598 10.535401 19 C 8.760822 7.369629 6.807073 7.854329 9.168827 20 H 8.222965 6.850184 6.480228 7.653220 8.899668 21 H 10.689346 9.312358 8.874255 9.973714 11.267022 22 H 12.045603 10.654184 9.928593 10.795352 12.167349 23 H 11.334033 9.989619 8.999923 9.592401 10.982012 24 H 9.063977 7.764916 6.671478 7.169286 8.555374 25 H 6.181099 4.788805 4.224393 5.345418 6.617781 26 H 7.104444 5.878232 4.670075 5.051191 6.432596 27 H 5.156503 4.149880 2.764993 2.766231 4.120127 28 H 3.989919 2.597808 2.153499 3.456469 4.590889 29 H 2.150251 1.087771 2.156354 3.398343 3.867547 30 H 1.086886 2.150325 3.422636 3.876344 3.400595 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157772 2.488942 0.000000 9 H 3.398855 4.292434 2.454613 0.000000 10 C 4.288615 5.375076 4.676359 2.777484 0.000000 11 C 5.247354 6.317828 5.123357 2.795675 1.353471 12 C 6.671471 7.749039 6.558992 4.177682 2.516235 13 C 7.380017 8.466174 7.582652 5.308711 3.092965 14 C 8.842427 9.928510 9.001452 6.673867 4.555301 15 C 9.712037 10.794585 9.593051 7.170399 5.463951 16 C 11.082406 12.166682 10.982566 8.556323 6.816228 17 C 11.665088 12.750626 11.793474 9.422732 7.380027 18 C 10.971037 12.046216 11.335964 9.066730 6.750098 19 C 9.580798 10.654818 9.991785 7.768079 5.376083 20 H 9.160236 10.212199 9.796429 7.717617 5.125376 21 H 11.600501 12.660802 12.115957 9.915602 7.470635 22 H 12.750656 13.836018 12.870265 10.489753 8.466208 23 H 11.792298 12.869168 11.525481 9.075182 7.581075 24 H 9.420974 10.488136 9.074989 6.623377 5.306131 25 H 6.982345 8.055592 7.490585 5.407732 2.825026 26 H 7.348275 8.402876 6.941469 4.490819 3.419650 27 H 5.151408 6.167419 4.586778 2.136616 2.101885 28 H 4.812565 5.877036 5.554810 3.839787 1.089533 29 H 3.399338 4.298376 4.954535 4.305557 2.657142 30 H 2.157088 2.491026 4.301765 4.962205 4.619995 11 12 13 14 15 11 C 0.000000 12 C 1.455102 0.000000 13 C 2.516254 1.353546 0.000000 14 C 3.889112 2.523677 1.462753 0.000000 15 C 4.520059 3.065551 2.532861 1.410232 0.000000 16 C 5.908175 4.453181 3.798894 2.437449 1.390631 17 C 6.670782 5.246470 4.288541 2.826786 2.422021 18 C 6.273203 4.957941 3.762921 2.443392 2.789417 19 C 4.982449 3.755303 2.470397 1.408661 2.411655 20 H 5.011679 4.011280 2.658166 2.156509 3.398445 21 H 7.132450 5.887665 4.620405 3.422579 3.876274 22 H 7.748273 6.316867 5.375007 3.913316 3.405941 23 H 6.557142 5.121722 4.675872 3.417271 2.146056 24 H 4.175311 2.793628 2.776446 2.166931 1.085960 25 H 2.759548 2.103226 1.089641 2.153973 3.456505 26 H 2.147224 1.088565 2.102037 2.764555 2.764632 27 H 1.088500 2.147159 3.419615 4.669696 5.049711 28 H 2.103154 2.759638 2.825136 4.224655 5.344499 29 H 4.010263 5.010084 5.122831 6.477799 7.650080 30 H 5.887700 7.131940 7.468994 8.872575 9.971446 16 17 18 19 20 16 C 0.000000 17 C 1.398773 0.000000 18 C 2.412086 1.395397 0.000000 19 C 2.779907 2.416011 1.393070 0.000000 20 H 3.867649 3.399290 2.150147 1.087744 0.000000 21 H 3.400654 2.157110 1.086880 2.150290 2.470222 22 H 2.160767 1.086533 2.158884 3.402639 4.298297 23 H 1.087001 2.157821 3.398709 3.866898 4.954641 24 H 2.140695 3.398823 3.875244 3.402935 4.305562 25 H 4.591363 4.813572 3.991379 2.599293 2.317844 26 H 4.118143 5.149733 5.155488 4.149524 4.642256 27 H 6.430853 7.347041 7.104012 5.878322 6.011312 28 H 6.617393 6.983142 6.182982 4.790728 4.362267 29 H 8.897016 9.158567 8.222111 6.849064 6.207296 30 H 11.265068 11.599291 10.688758 9.311580 8.673418 21 22 23 24 25 21 H 0.000000 22 H 2.491064 0.000000 23 H 4.301837 2.488961 0.000000 24 H 4.962121 4.292428 2.454735 0.000000 25 H 4.651914 5.878119 5.555076 3.839013 0.000000 26 H 6.175651 6.165567 4.584460 2.134469 3.063010 27 H 8.021359 8.401475 6.939209 4.488563 3.812586 28 H 6.791175 8.056507 7.489608 5.405350 2.199316 29 H 8.673361 10.210732 9.793358 7.713361 4.358844 30 H 11.138816 12.659734 12.113638 9.912407 6.788520 26 27 28 29 30 26 H 0.000000 27 H 2.354858 0.000000 28 H 3.812762 3.062836 0.000000 29 H 6.010239 4.641836 2.315598 0.000000 30 H 8.021516 6.176540 4.650195 2.470434 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3533159 0.1526739 0.1434218 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2337479184 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000030 0.000217 0.000006 Rot= 1.000000 -0.000017 0.000000 -0.000037 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111020303 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006361 -0.000020214 0.000002143 2 6 -0.000003788 0.000026985 -0.000007919 3 6 0.000014472 0.000022740 0.000019121 4 6 -0.000000656 0.000010604 -0.000002073 5 6 -0.000002816 0.000001501 0.000002980 6 6 0.000002720 0.000004636 -0.000002044 7 1 0.000002613 0.000004659 0.000000594 8 1 -0.000000258 -0.000006030 0.000000568 9 1 0.000002758 0.000001564 0.000004503 10 6 0.000024105 0.000127210 0.000007903 11 6 -0.000019392 -0.000399603 0.000021746 12 6 -0.000013052 0.000394855 -0.000030427 13 6 0.000017271 -0.000121136 -0.000011476 14 6 0.000005490 -0.000029991 -0.000005106 15 6 0.000001920 -0.000002206 0.000005253 16 6 -0.000000434 -0.000001301 0.000002217 17 6 0.000002781 -0.000004200 0.000000413 18 6 -0.000000445 0.000015385 -0.000004218 19 6 -0.000000603 -0.000034532 0.000004219 20 1 0.000000103 0.000000935 0.000000076 21 1 0.000000457 -0.000002795 -0.000000595 22 1 -0.000000346 -0.000005705 -0.000000087 23 1 -0.000002287 0.000011320 -0.000000221 24 1 -0.000001966 0.000009287 -0.000001548 25 1 -0.000010619 0.000020274 0.000007573 26 1 -0.000006273 0.000010461 -0.000000330 27 1 0.000000922 -0.000008995 -0.000001321 28 1 -0.000007492 -0.000016424 -0.000012583 29 1 0.000000324 -0.000006708 -0.000000806 30 1 0.000000852 -0.000002578 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399603 RMS 0.000062910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180113 RMS 0.000023956 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.59D-06 DEPred=-1.24D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 5.0454D-01 1.0493D-01 Trust test= 1.28D+00 RLast= 3.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00129 0.01251 0.01294 0.01748 0.01775 Eigenvalues --- 0.01967 0.01991 0.02007 0.02056 0.02060 Eigenvalues --- 0.02066 0.02085 0.02096 0.02125 0.02127 Eigenvalues --- 0.02133 0.02134 0.02148 0.02159 0.02165 Eigenvalues --- 0.02166 0.02170 0.02174 0.02477 0.02702 Eigenvalues --- 0.03879 0.15722 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16091 0.16159 Eigenvalues --- 0.21645 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22251 0.22862 0.23464 0.23925 Eigenvalues --- 0.24904 0.27075 0.34789 0.34880 0.34972 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35217 0.35217 0.35268 Eigenvalues --- 0.35367 0.36612 0.37277 0.39486 0.41069 Eigenvalues --- 0.41140 0.41618 0.42306 0.44788 0.45095 Eigenvalues --- 0.45273 0.45313 0.46356 0.46491 0.47025 Eigenvalues --- 0.47042 0.54134 0.545171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.13796843D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.24489 -4.46941 3.16325 0.06127 Iteration 1 RMS(Cart)= 0.00945157 RMS(Int)= 0.00002494 Iteration 2 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00001 0.00000 0.00000 2.63250 R2 2.63690 0.00000 -0.00001 0.00001 0.00000 2.63690 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66195 0.00001 -0.00002 0.00002 0.00001 2.66196 R5 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R6 2.66496 0.00000 0.00001 -0.00001 -0.00001 2.66495 R7 2.76430 -0.00002 -0.00002 -0.00001 -0.00003 2.76427 R8 2.62801 0.00000 -0.00001 0.00000 -0.00001 2.62800 R9 2.05220 0.00000 0.00000 0.00001 0.00000 2.05220 R10 2.64326 0.00000 0.00001 0.00000 0.00000 2.64326 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55769 -0.00002 0.00001 -0.00003 -0.00002 2.55767 R14 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R15 2.74974 -0.00003 -0.00002 -0.00007 -0.00009 2.74965 R16 2.05697 0.00000 -0.00001 0.00002 0.00001 2.05698 R17 2.55783 -0.00001 0.00001 -0.00003 -0.00002 2.55781 R18 2.05709 -0.00001 -0.00002 0.00000 -0.00002 2.05707 R19 2.76420 0.00000 -0.00004 0.00003 -0.00001 2.76419 R20 2.05912 0.00001 0.00000 0.00002 0.00002 2.05914 R21 2.66495 0.00000 0.00001 0.00000 0.00001 2.66496 R22 2.66198 0.00000 0.00000 0.00000 0.00000 2.66198 R23 2.62791 0.00000 0.00001 0.00001 0.00001 2.62792 R24 2.05217 0.00000 0.00000 0.00001 0.00001 2.05218 R25 2.64330 0.00000 -0.00001 0.00000 -0.00001 2.64329 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63692 0.00000 0.00000 0.00001 0.00001 2.63693 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 -0.00001 0.00000 -0.00001 2.63251 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 0.00000 -0.00001 0.00000 0.00000 2.05553 A1 2.09598 0.00000 0.00001 -0.00001 -0.00001 2.09597 A2 2.08978 0.00000 0.00000 0.00000 0.00000 2.08977 A3 2.09743 0.00000 -0.00001 0.00002 0.00001 2.09744 A4 2.11905 0.00000 -0.00002 0.00002 -0.00001 2.11904 A5 2.08846 0.00000 0.00000 -0.00001 -0.00001 2.08845 A6 2.07568 0.00000 0.00002 -0.00001 0.00001 2.07569 A7 2.05312 0.00000 0.00002 -0.00001 0.00001 2.05314 A8 2.07101 0.00000 0.00004 0.00000 0.00004 2.07105 A9 2.15905 0.00000 -0.00006 0.00001 -0.00006 2.15900 A10 2.11130 0.00000 0.00000 -0.00001 -0.00001 2.11129 A11 2.09313 0.00000 -0.00003 -0.00002 -0.00004 2.09309 A12 2.07876 0.00000 0.00003 0.00002 0.00005 2.07881 A13 2.10360 0.00000 -0.00002 0.00001 0.00000 2.10360 A14 2.08615 0.00000 0.00001 -0.00001 0.00000 2.08615 A15 2.09344 0.00000 0.00001 -0.00001 0.00000 2.09344 A16 2.08332 0.00000 0.00001 0.00000 0.00001 2.08333 A17 2.10086 0.00000 -0.00002 0.00002 0.00000 2.10086 A18 2.09900 0.00000 0.00001 -0.00001 -0.00001 2.09899 A19 2.22156 -0.00002 -0.00005 -0.00006 -0.00011 2.22145 A20 1.99455 0.00000 0.00002 -0.00002 0.00000 1.99455 A21 2.06706 0.00003 0.00003 0.00008 0.00011 2.06717 A22 2.22031 0.00003 0.00004 0.00005 0.00009 2.22040 A23 2.06638 -0.00002 -0.00002 -0.00004 -0.00006 2.06632 A24 1.99649 -0.00001 -0.00002 -0.00001 -0.00003 1.99647 A25 2.22024 0.00004 0.00002 0.00010 0.00013 2.22036 A26 1.99651 -0.00002 -0.00001 0.00000 -0.00001 1.99650 A27 2.06643 -0.00002 -0.00002 -0.00010 -0.00012 2.06632 A28 2.22105 -0.00003 -0.00003 -0.00013 -0.00016 2.22089 A29 2.06692 0.00003 0.00002 0.00009 0.00011 2.06704 A30 1.99520 0.00000 0.00000 0.00004 0.00003 1.99523 A31 2.15836 0.00000 -0.00002 -0.00002 -0.00004 2.15831 A32 2.07167 0.00001 0.00000 0.00003 0.00003 2.07170 A33 2.05316 0.00000 0.00002 0.00000 0.00001 2.05317 A34 2.11139 0.00000 -0.00001 0.00001 -0.00001 2.11138 A35 2.09291 0.00000 -0.00001 -0.00003 -0.00003 2.09288 A36 2.07888 0.00000 0.00002 0.00002 0.00004 2.07892 A37 2.10350 0.00000 0.00000 -0.00001 -0.00001 2.10349 A38 2.08621 0.00000 0.00001 0.00000 0.00001 2.08622 A39 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A40 2.08337 0.00000 0.00001 0.00000 0.00001 2.08338 A41 2.09895 0.00000 -0.00001 0.00000 0.00000 2.09895 A42 2.10086 0.00000 -0.00001 0.00000 -0.00001 2.10085 A43 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09746 0.00000 -0.00001 0.00000 -0.00001 2.09745 A45 2.08971 0.00000 0.00001 0.00000 0.00001 2.08972 A46 2.11894 0.00000 -0.00001 0.00000 -0.00001 2.11893 A47 2.07594 0.00000 -0.00001 0.00001 0.00000 2.07593 A48 2.08831 0.00000 0.00002 0.00000 0.00002 2.08832 D1 -0.00006 -0.00001 -0.00040 0.00057 0.00017 0.00012 D2 3.14070 0.00000 -0.00026 0.00023 -0.00003 3.14067 D3 -3.14141 0.00000 -0.00017 0.00037 0.00020 -3.14121 D4 -0.00065 0.00000 -0.00003 0.00002 -0.00001 -0.00065 D5 0.00057 0.00000 0.00044 -0.00024 0.00020 0.00077 D6 3.14148 0.00000 0.00007 -0.00010 -0.00003 3.14145 D7 -3.14127 0.00000 0.00021 -0.00004 0.00018 -3.14109 D8 -0.00036 0.00000 -0.00016 0.00010 -0.00005 -0.00042 D9 -0.00111 0.00000 0.00016 -0.00069 -0.00053 -0.00164 D10 3.14069 0.00000 -0.00009 -0.00026 -0.00035 3.14034 D11 3.14131 0.00000 0.00002 -0.00034 -0.00032 3.14099 D12 -0.00007 0.00000 -0.00023 0.00009 -0.00015 -0.00022 D13 0.00180 0.00000 0.00003 0.00049 0.00052 0.00232 D14 -3.13835 0.00000 0.00091 0.00022 0.00113 -3.13722 D15 -3.14001 0.00000 0.00029 0.00004 0.00033 -3.13968 D16 0.00303 0.00000 0.00117 -0.00023 0.00094 0.00397 D17 -3.12726 0.00002 0.00591 0.00037 0.00628 -3.12098 D18 0.00935 0.00000 0.00504 0.00007 0.00511 0.01445 D19 0.01456 0.00001 0.00565 0.00082 0.00647 0.02103 D20 -3.13203 0.00000 0.00477 0.00053 0.00530 -3.12673 D21 -0.00134 0.00000 0.00002 -0.00018 -0.00016 -0.00149 D22 3.14138 0.00000 0.00037 -0.00022 0.00015 3.14153 D23 3.13882 0.00000 -0.00085 0.00009 -0.00076 3.13806 D24 -0.00165 0.00000 -0.00050 0.00004 -0.00045 -0.00210 D25 0.00012 0.00000 -0.00026 0.00005 -0.00021 -0.00009 D26 -3.14079 0.00000 0.00012 -0.00009 0.00002 -3.14077 D27 3.14059 0.00000 -0.00061 0.00009 -0.00052 3.14007 D28 -0.00032 0.00000 -0.00024 -0.00005 -0.00029 -0.00061 D29 -3.13268 -0.00009 -0.00063 -0.00037 -0.00099 -3.13367 D30 0.01094 0.00001 0.00010 -0.00066 -0.00057 0.01037 D31 0.01409 -0.00007 0.00029 -0.00006 0.00022 0.01431 D32 -3.12548 0.00003 0.00101 -0.00036 0.00065 -3.12483 D33 0.06283 0.00018 0.00000 0.00000 0.00000 0.06283 D34 -3.08137 0.00008 -0.00104 0.00024 -0.00080 -3.08217 D35 -3.08072 0.00008 -0.00070 0.00028 -0.00041 -3.08113 D36 0.05827 -0.00001 -0.00174 0.00053 -0.00121 0.05706 D37 -3.13269 -0.00009 -0.00063 -0.00040 -0.00103 -3.13372 D38 0.01522 -0.00006 0.00077 0.00000 0.00077 0.01600 D39 0.01161 0.00001 0.00045 -0.00065 -0.00021 0.01140 D40 -3.12367 0.00004 0.00185 -0.00025 0.00160 -3.12207 D41 0.02442 0.00003 0.00992 0.00193 0.01186 0.03628 D42 -3.11758 0.00003 0.01006 0.00149 0.01154 -3.10604 D43 -3.12327 0.00001 0.00857 0.00154 0.01012 -3.11315 D44 0.01791 0.00001 0.00871 0.00110 0.00980 0.02771 D45 -3.13945 0.00000 0.00052 0.00015 0.00067 -3.13878 D46 0.00426 0.00001 0.00177 -0.00004 0.00173 0.00599 D47 0.00256 0.00000 0.00039 0.00059 0.00098 0.00353 D48 -3.13693 0.00000 0.00164 0.00040 0.00204 -3.13488 D49 3.13996 0.00000 -0.00034 -0.00036 -0.00070 3.13925 D50 -0.00060 0.00000 -0.00034 0.00006 -0.00028 -0.00088 D51 -0.00202 0.00000 -0.00022 -0.00078 -0.00100 -0.00302 D52 3.14061 0.00000 -0.00021 -0.00036 -0.00057 3.14003 D53 -0.00148 0.00000 -0.00010 -0.00022 -0.00032 -0.00180 D54 3.14130 0.00000 0.00040 -0.00021 0.00019 3.14149 D55 3.13802 0.00000 -0.00134 -0.00004 -0.00138 3.13664 D56 -0.00239 0.00000 -0.00084 -0.00003 -0.00087 -0.00326 D57 -0.00022 0.00000 -0.00037 0.00003 -0.00035 -0.00057 D58 -3.14068 0.00000 0.00018 -0.00009 0.00010 -3.14058 D59 3.14018 -0.00001 -0.00088 0.00002 -0.00086 3.13932 D60 -0.00027 0.00000 -0.00032 -0.00010 -0.00042 -0.00069 D61 0.00076 0.00000 0.00054 -0.00022 0.00033 0.00109 D62 -3.14082 0.00000 0.00038 -0.00002 0.00036 -3.14046 D63 3.14121 0.00000 -0.00001 -0.00010 -0.00012 3.14109 D64 -0.00037 0.00000 -0.00018 0.00009 -0.00008 -0.00046 D65 0.00040 0.00000 -0.00025 0.00061 0.00036 0.00076 D66 3.14095 0.00000 -0.00025 0.00018 -0.00007 3.14088 D67 -3.14121 0.00000 -0.00009 0.00041 0.00033 -3.14088 D68 -0.00066 0.00000 -0.00009 -0.00001 -0.00010 -0.00076 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.042448 0.001800 NO RMS Displacement 0.009453 0.001200 NO Predicted change in Energy=-2.888658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001443 0.076193 0.005082 2 6 0 0.002962 0.084737 1.398107 3 6 0 1.205117 0.013933 2.128928 4 6 0 2.409729 -0.068315 1.400297 5 6 0 2.405777 -0.076051 0.009646 6 6 0 1.201302 -0.003868 -0.697843 7 1 0 1.203161 -0.011003 -1.784347 8 1 0 3.348091 -0.140145 -0.528404 9 1 0 3.357947 -0.128678 1.926210 10 6 0 1.139805 0.028893 3.590179 11 6 0 2.178076 -0.008265 4.457627 12 6 0 2.111212 -0.002490 5.911132 13 6 0 0.997187 -0.026542 6.679526 14 6 0 0.928947 -0.011590 8.140604 15 6 0 2.062424 0.074253 8.975248 16 6 0 1.932812 0.080777 10.359817 17 6 0 0.669501 0.004123 10.955400 18 6 0 -0.464543 -0.078601 10.146540 19 6 0 -0.334249 -0.085735 8.759600 20 1 0 -1.223031 -0.151129 8.135923 21 1 0 -1.452631 -0.137666 10.595430 22 1 0 0.573068 0.010499 12.037626 23 1 0 2.822385 0.147675 10.980907 24 1 0 3.053927 0.139443 8.537080 25 1 0 0.026930 -0.068791 6.185406 26 1 0 3.080675 0.021030 6.405646 27 1 0 3.188435 -0.044872 4.054296 28 1 0 0.128811 0.081588 3.992927 29 1 0 -0.938664 0.148230 1.938987 30 1 0 -0.945039 0.132368 -0.531379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.443436 1.408648 0.000000 4 C 2.789490 2.411629 1.410233 0.000000 5 C 2.412034 2.779784 2.437425 1.390679 0.000000 6 C 1.395389 2.415963 2.826829 2.422114 1.398753 7 H 2.158873 3.402596 3.913355 3.406032 2.160771 8 H 3.398645 3.866770 3.417235 2.146060 1.086996 9 H 3.875333 3.402994 2.167051 1.085977 2.140705 10 C 3.762658 2.469961 1.462786 2.533325 3.799199 11 C 4.958083 3.755054 2.523883 3.066682 4.454322 12 C 6.273031 4.981939 3.889260 4.521180 5.909291 13 C 6.749519 5.375337 4.555526 5.465096 6.817175 14 C 8.189020 6.806467 6.018071 6.901280 8.264240 15 C 9.204533 7.852042 6.900052 7.584249 8.973434 16 C 10.533845 9.167147 8.263266 8.973443 10.362159 17 C 10.971090 9.580846 8.842714 9.712550 11.082898 18 C 10.153206 8.762438 8.190143 9.206427 10.535434 19 C 8.762337 7.371183 6.807745 7.854238 9.168944 20 H 8.225237 6.852507 6.481292 7.653265 8.900015 21 H 10.691452 9.314449 8.875149 9.973620 11.267207 22 H 12.046431 10.655041 9.928837 10.795013 12.167113 23 H 11.333483 9.989152 8.999499 9.591925 10.981447 24 H 9.062796 7.763782 6.670702 7.168809 8.554745 25 H 6.182089 4.789820 4.224924 5.345559 6.618080 26 H 7.104204 5.878080 4.669913 5.050908 6.432242 27 H 5.156172 4.149624 2.764788 2.765980 4.119796 28 H 3.989975 2.597872 2.153487 3.456412 4.590856 29 H 2.150247 1.087769 2.156365 3.398354 3.867551 30 H 1.086886 2.150324 3.422635 3.876353 3.400606 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157773 2.488935 0.000000 9 H 3.398875 4.292458 2.454661 0.000000 10 C 4.288587 5.375047 4.676305 2.777368 0.000000 11 C 5.247188 6.317651 5.123167 2.795473 1.353460 12 C 6.671318 7.748873 6.558692 4.177304 2.516235 13 C 7.380227 8.466393 7.582474 5.308260 3.093134 14 C 8.842645 9.928739 9.001138 6.673263 4.555488 15 C 9.711659 10.794188 9.592618 7.169972 5.463722 16 C 11.082153 12.166411 10.982040 8.555736 6.816125 17 C 11.665373 12.750929 11.792939 9.421870 7.380263 18 C 10.971839 12.047069 11.335537 9.065746 6.750656 19 C 9.581641 10.655705 9.991477 7.767198 5.376699 20 H 9.161577 10.213609 9.796216 7.716631 5.126324 21 H 11.601693 12.662076 12.115553 9.914490 7.471413 22 H 12.750963 13.836345 12.869677 10.488835 8.466458 23 H 11.791695 12.868519 11.524906 9.074730 7.580768 24 H 9.420008 10.487127 9.074564 6.623285 5.305461 25 H 6.983014 8.056291 7.490691 5.407403 2.825463 26 H 7.347940 8.402505 6.941077 4.490505 3.419634 27 H 5.151039 6.167027 4.586470 2.136471 2.101840 28 H 4.812574 5.877049 5.554761 3.839642 1.089537 29 H 3.399333 4.298371 4.954539 4.305544 2.657199 30 H 2.157093 2.491034 4.301772 4.962216 4.620013 11 12 13 14 15 11 C 0.000000 12 C 1.455053 0.000000 13 C 2.516280 1.353536 0.000000 14 C 3.889042 2.523565 1.462747 0.000000 15 C 4.519855 3.065466 2.532831 1.410237 0.000000 16 C 5.907955 4.453040 3.798876 2.437455 1.390638 17 C 6.670607 5.246257 4.288522 2.826771 2.422014 18 C 6.273126 4.957720 3.762918 2.443376 2.789417 19 C 4.982444 3.755127 2.470412 1.408659 2.411668 20 H 5.011766 4.011106 2.658192 2.156503 3.398452 21 H 7.132419 5.887436 4.620418 3.422569 3.876275 22 H 7.748083 6.316644 5.374987 3.913301 3.405936 23 H 6.556876 5.121615 4.675850 3.417279 2.146066 24 H 4.175029 2.793646 2.776371 2.166920 1.085965 25 H 2.759767 2.103296 1.089650 2.153998 3.456431 26 H 2.147166 1.088557 2.101950 2.764249 2.764511 27 H 1.088504 2.147101 3.419610 4.669508 5.049541 28 H 2.103213 2.759799 2.825523 4.225177 5.344383 29 H 4.010250 5.010229 5.123550 6.478701 7.649900 30 H 5.887598 7.131956 7.469581 8.873322 9.971167 16 17 18 19 20 16 C 0.000000 17 C 1.398767 0.000000 18 C 2.412094 1.395404 0.000000 19 C 2.779926 2.416014 1.393065 0.000000 20 H 3.867665 3.399298 2.150150 1.087742 0.000000 21 H 3.400655 2.157110 1.086880 2.150290 2.470237 22 H 2.160760 1.086533 2.158885 3.402638 4.298300 23 H 1.086999 2.157816 3.398715 3.866914 4.954655 24 H 2.140728 3.398834 3.875247 3.402934 4.305547 25 H 4.591347 4.813632 3.991519 2.599464 2.318124 26 H 4.117843 5.149204 5.154879 4.149000 4.641700 27 H 6.430550 7.346609 7.103578 5.877998 6.010990 28 H 6.617530 6.983865 6.184228 4.792034 4.364178 29 H 8.897207 9.159839 8.224364 6.851336 6.210676 30 H 11.265116 11.600400 10.690806 9.313588 8.676392 21 22 23 24 25 21 H 0.000000 22 H 2.491052 0.000000 23 H 4.301833 2.488955 0.000000 24 H 4.962123 4.292448 2.454785 0.000000 25 H 4.652113 5.878183 5.555020 3.838807 0.000000 26 H 6.174976 6.165014 4.584295 2.134888 3.062994 27 H 8.020881 8.400998 6.938948 4.488587 3.812783 28 H 6.792796 8.057270 7.489430 5.404533 2.199990 29 H 8.676399 10.212092 9.792946 7.712048 4.360223 30 H 11.141654 12.660940 12.113069 9.911041 6.789727 26 27 28 29 30 26 H 0.000000 27 H 2.354741 0.000000 28 H 3.812923 3.062851 0.000000 29 H 6.010184 4.641634 2.315732 0.000000 30 H 8.021290 6.176199 4.650278 2.470426 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3538602 0.1526579 0.1434242 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2332459211 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000024 -0.000184 -0.000009 Rot= 1.000000 0.000005 0.000001 -0.000031 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111020938 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004152 -0.000013197 0.000002948 2 6 -0.000001196 0.000017055 -0.000006465 3 6 0.000008463 -0.000016572 0.000005021 4 6 -0.000001568 0.000011849 0.000000628 5 6 -0.000003208 0.000000934 -0.000001164 6 6 0.000004055 0.000003543 -0.000000737 7 1 0.000002358 0.000002068 0.000000310 8 1 0.000000509 -0.000002537 0.000000118 9 1 0.000001750 0.000007036 0.000000957 10 6 0.000010468 0.000174075 0.000004876 11 6 -0.000009231 -0.000382576 0.000008944 12 6 -0.000004733 0.000380646 -0.000013590 13 6 0.000004676 -0.000169981 -0.000009682 14 6 0.000001446 0.000011087 0.000005992 15 6 0.000000156 -0.000005040 0.000002009 16 6 -0.000001634 0.000000606 0.000001513 17 6 0.000001188 -0.000003974 -0.000000267 18 6 -0.000000189 0.000008830 -0.000001185 19 6 0.000002185 -0.000023704 0.000000097 20 1 -0.000000515 -0.000001296 -0.000000062 21 1 -0.000000077 -0.000002384 -0.000000437 22 1 -0.000000634 -0.000002990 -0.000000122 23 1 -0.000001415 0.000008272 -0.000000119 24 1 -0.000001444 0.000002322 0.000000056 25 1 -0.000002927 0.000006114 0.000003556 26 1 -0.000002875 0.000007805 0.000001882 27 1 -0.000000004 -0.000004927 -0.000001436 28 1 -0.000002202 -0.000004444 -0.000004799 29 1 0.000000008 -0.000004743 0.000000267 30 1 0.000000742 -0.000003877 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382576 RMS 0.000062666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178359 RMS 0.000021297 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.34D-07 DEPred=-2.89D-07 R= 2.20D+00 Trust test= 2.20D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00118 0.01239 0.01265 0.01748 0.01783 Eigenvalues --- 0.01971 0.01993 0.02008 0.02055 0.02059 Eigenvalues --- 0.02066 0.02085 0.02094 0.02124 0.02125 Eigenvalues --- 0.02133 0.02133 0.02148 0.02158 0.02165 Eigenvalues --- 0.02166 0.02170 0.02181 0.02507 0.02702 Eigenvalues --- 0.03114 0.15719 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16051 0.16156 Eigenvalues --- 0.21531 0.21989 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22093 0.22646 0.23464 0.23805 Eigenvalues --- 0.24888 0.26969 0.34789 0.34877 0.34970 Eigenvalues --- 0.35028 0.35072 0.35074 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35217 0.35217 0.35268 Eigenvalues --- 0.35363 0.36616 0.37108 0.39477 0.41068 Eigenvalues --- 0.41141 0.41618 0.42299 0.44786 0.45088 Eigenvalues --- 0.45274 0.45309 0.46356 0.46482 0.47023 Eigenvalues --- 0.47042 0.54135 0.544301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.38676478D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09726 0.04157 -0.77014 0.62248 0.00883 Iteration 1 RMS(Cart)= 0.00118305 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.63690 0.00000 0.00000 0.00001 0.00001 2.63691 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66196 0.00000 0.00000 0.00001 0.00001 2.66197 R5 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R6 2.66495 0.00000 0.00000 -0.00001 -0.00001 2.66495 R7 2.76427 0.00000 -0.00001 0.00001 0.00000 2.76426 R8 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R9 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R10 2.64326 0.00000 0.00000 -0.00001 -0.00001 2.64326 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55767 -0.00001 -0.00001 0.00000 -0.00001 2.55766 R14 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R15 2.74965 -0.00001 -0.00003 -0.00001 -0.00003 2.74962 R16 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R17 2.55781 0.00000 0.00000 0.00000 0.00000 2.55781 R18 2.05707 0.00000 -0.00001 0.00000 0.00000 2.05707 R19 2.76419 0.00001 0.00000 0.00003 0.00002 2.76421 R20 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R21 2.66496 0.00000 0.00000 0.00000 0.00000 2.66497 R22 2.66198 0.00000 0.00000 0.00000 0.00000 2.66198 R23 2.62792 0.00000 0.00000 0.00000 0.00000 2.62793 R24 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R25 2.64329 0.00000 0.00000 0.00000 -0.00001 2.64328 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A2 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A3 2.09744 0.00000 0.00000 0.00001 0.00001 2.09745 A4 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A5 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 A6 2.07569 0.00000 0.00000 -0.00001 -0.00001 2.07569 A7 2.05314 0.00000 0.00000 -0.00001 0.00000 2.05313 A8 2.07105 0.00000 0.00000 -0.00001 -0.00001 2.07104 A9 2.15900 0.00000 -0.00001 0.00002 0.00001 2.15901 A10 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A11 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A12 2.07881 0.00000 0.00001 0.00000 0.00001 2.07881 A13 2.10360 0.00000 0.00000 0.00001 0.00001 2.10360 A14 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A15 2.09344 0.00000 0.00000 0.00000 0.00000 2.09343 A16 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A17 2.10086 0.00000 0.00000 0.00001 0.00001 2.10087 A18 2.09899 0.00000 0.00000 -0.00001 -0.00001 2.09898 A19 2.22145 -0.00001 -0.00003 0.00000 -0.00003 2.22142 A20 1.99455 0.00000 -0.00001 -0.00001 -0.00002 1.99453 A21 2.06717 0.00001 0.00003 0.00001 0.00005 2.06721 A22 2.22040 0.00001 0.00004 0.00000 0.00003 2.22043 A23 2.06632 -0.00001 -0.00002 -0.00001 -0.00003 2.06629 A24 1.99647 0.00000 -0.00002 0.00001 0.00000 1.99646 A25 2.22036 0.00001 0.00004 0.00002 0.00007 2.22043 A26 1.99650 0.00000 -0.00002 0.00001 -0.00001 1.99649 A27 2.06632 -0.00001 -0.00003 -0.00004 -0.00006 2.06626 A28 2.22089 -0.00001 -0.00003 -0.00003 -0.00006 2.22083 A29 2.06704 0.00001 0.00003 0.00002 0.00006 2.06710 A30 1.99523 0.00000 0.00000 0.00000 0.00000 1.99523 A31 2.15831 0.00000 0.00000 0.00001 0.00000 2.15832 A32 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A33 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A34 2.11138 0.00000 0.00000 0.00000 0.00000 2.11138 A35 2.09288 0.00000 0.00000 -0.00001 -0.00001 2.09287 A36 2.07892 0.00000 0.00000 0.00000 0.00001 2.07892 A37 2.10349 0.00000 0.00000 0.00000 0.00000 2.10348 A38 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A39 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A40 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A41 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A42 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A43 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A45 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A46 2.11893 0.00000 0.00000 0.00000 0.00000 2.11893 A47 2.07593 0.00000 0.00000 0.00000 0.00000 2.07594 A48 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 D1 0.00012 0.00000 -0.00010 -0.00004 -0.00014 -0.00002 D2 3.14067 0.00000 -0.00003 0.00002 -0.00001 3.14066 D3 -3.14121 0.00000 -0.00004 -0.00003 -0.00006 -3.14127 D4 -0.00065 0.00000 0.00003 0.00003 0.00006 -0.00059 D5 0.00077 0.00000 0.00009 -0.00001 0.00008 0.00086 D6 3.14145 0.00000 0.00004 0.00003 0.00007 3.14152 D7 -3.14109 0.00000 0.00003 -0.00002 0.00001 -3.14108 D8 -0.00042 0.00000 -0.00002 0.00002 0.00000 -0.00041 D9 -0.00164 0.00001 0.00007 0.00008 0.00016 -0.00148 D10 3.14034 0.00000 0.00001 -0.00005 -0.00005 3.14030 D11 3.14099 0.00000 0.00000 0.00003 0.00003 3.14102 D12 -0.00022 0.00000 -0.00006 -0.00011 -0.00017 -0.00039 D13 0.00232 0.00000 -0.00004 -0.00009 -0.00013 0.00219 D14 -3.13722 0.00000 0.00010 -0.00016 -0.00006 -3.13728 D15 -3.13968 0.00000 0.00003 0.00006 0.00008 -3.13960 D16 0.00397 0.00000 0.00017 -0.00002 0.00015 0.00411 D17 -3.12098 0.00000 0.00090 -0.00022 0.00068 -3.12030 D18 0.01445 0.00000 0.00063 -0.00010 0.00052 0.01498 D19 0.02103 0.00000 0.00083 -0.00037 0.00046 0.02149 D20 -3.12673 -0.00001 0.00056 -0.00025 0.00031 -3.12642 D21 -0.00149 0.00000 0.00004 0.00004 0.00008 -0.00141 D22 3.14153 0.00000 0.00009 0.00004 0.00013 -3.14153 D23 3.13806 0.00000 -0.00010 0.00012 0.00002 3.13808 D24 -0.00210 0.00000 -0.00004 0.00011 0.00007 -0.00204 D25 -0.00009 0.00000 -0.00006 0.00001 -0.00006 -0.00015 D26 -3.14077 0.00000 -0.00001 -0.00004 -0.00005 -3.14081 D27 3.14007 0.00000 -0.00012 0.00001 -0.00011 3.13996 D28 -0.00061 0.00000 -0.00007 -0.00003 -0.00010 -0.00070 D29 -3.13367 -0.00005 -0.00044 0.00009 -0.00035 -3.13402 D30 0.01037 0.00004 -0.00025 -0.00005 -0.00030 0.01008 D31 0.01431 -0.00005 -0.00016 -0.00003 -0.00019 0.01412 D32 -3.12483 0.00004 0.00004 -0.00017 -0.00014 -3.12497 D33 0.06283 0.00018 0.00000 0.00000 0.00000 0.06283 D34 -3.08217 0.00009 -0.00025 0.00008 -0.00016 -3.08233 D35 -3.08113 0.00009 -0.00019 0.00014 -0.00005 -3.08118 D36 0.05706 0.00000 -0.00043 0.00022 -0.00022 0.05684 D37 -3.13372 -0.00006 -0.00045 0.00006 -0.00039 -3.13411 D38 0.01600 -0.00005 -0.00009 0.00001 -0.00007 0.01592 D39 0.01140 0.00004 -0.00020 -0.00002 -0.00022 0.01118 D40 -3.12207 0.00004 0.00017 -0.00007 0.00010 -3.12197 D41 0.03628 0.00000 0.00152 0.00027 0.00179 0.03807 D42 -3.10604 0.00001 0.00156 0.00040 0.00196 -3.10408 D43 -3.11315 0.00000 0.00116 0.00032 0.00148 -3.11167 D44 0.02771 0.00000 0.00121 0.00045 0.00166 0.02937 D45 -3.13878 0.00000 0.00007 0.00009 0.00015 -3.13862 D46 0.00599 0.00000 0.00027 0.00007 0.00034 0.00633 D47 0.00353 0.00000 0.00002 -0.00004 -0.00002 0.00352 D48 -3.13488 0.00000 0.00022 -0.00005 0.00017 -3.13472 D49 3.13925 0.00000 -0.00003 -0.00009 -0.00012 3.13913 D50 -0.00088 0.00000 -0.00008 -0.00011 -0.00019 -0.00107 D51 -0.00302 0.00000 0.00001 0.00003 0.00004 -0.00298 D52 3.14003 0.00000 -0.00003 0.00000 -0.00003 3.14000 D53 -0.00180 0.00000 0.00001 0.00003 0.00004 -0.00176 D54 3.14149 0.00000 0.00010 0.00005 0.00015 -3.14155 D55 3.13664 0.00000 -0.00018 0.00004 -0.00014 3.13650 D56 -0.00326 0.00000 -0.00010 0.00006 -0.00003 -0.00329 D57 -0.00057 0.00000 -0.00008 -0.00001 -0.00009 -0.00066 D58 -3.14058 0.00000 0.00000 -0.00003 -0.00003 -3.14060 D59 3.13932 0.00000 -0.00016 -0.00003 -0.00020 3.13912 D60 -0.00069 0.00000 -0.00009 -0.00005 -0.00014 -0.00082 D61 0.00109 0.00000 0.00011 0.00000 0.00011 0.00120 D62 -3.14046 0.00000 0.00006 0.00000 0.00006 -3.14041 D63 3.14109 0.00000 0.00003 0.00002 0.00005 3.14114 D64 -0.00046 0.00000 -0.00002 0.00002 0.00000 -0.00046 D65 0.00076 0.00000 -0.00008 -0.00001 -0.00009 0.00067 D66 3.14088 0.00000 -0.00003 0.00001 -0.00002 3.14086 D67 -3.14088 0.00000 -0.00003 -0.00001 -0.00003 -3.14091 D68 -0.00076 0.00000 0.00002 0.00002 0.00004 -0.00072 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005586 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-2.758998D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001225 0.077346 0.004902 2 6 0 0.003054 0.085738 1.397925 3 6 0 1.205069 0.013703 2.128865 4 6 0 2.409684 -0.069430 1.400345 5 6 0 2.405862 -0.076982 0.009692 6 6 0 1.201527 -0.003632 -0.697911 7 1 0 1.203506 -0.010585 -1.784417 8 1 0 3.348168 -0.141896 -0.528273 9 1 0 3.357796 -0.130692 1.926350 10 6 0 1.139616 0.028629 3.590108 11 6 0 2.177809 -0.008879 4.457629 12 6 0 2.110906 -0.002736 5.911113 13 6 0 0.996900 -0.026020 6.679555 14 6 0 0.928827 -0.011147 8.140654 15 6 0 2.062318 0.075863 8.975160 16 6 0 1.932889 0.082062 10.359749 17 6 0 0.669750 0.003859 10.955489 18 6 0 -0.464312 -0.079979 10.146769 19 6 0 -0.334198 -0.086815 8.759811 20 1 0 -1.222994 -0.153101 8.136248 21 1 0 -1.452272 -0.140199 10.595785 22 1 0 0.573455 0.009960 12.037730 23 1 0 2.822460 0.150022 10.980724 24 1 0 3.053673 0.142399 8.536857 25 1 0 0.026568 -0.067799 6.185538 26 1 0 3.080372 0.020222 6.405643 27 1 0 3.188165 -0.046062 4.054339 28 1 0 0.128597 0.081770 3.992738 29 1 0 -0.938572 0.149958 1.938721 30 1 0 -0.944719 0.134423 -0.531641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.443443 1.408653 0.000000 4 C 2.789496 2.411629 1.410230 0.000000 5 C 2.412034 2.779776 2.437421 1.390679 0.000000 6 C 1.395392 2.415959 2.826831 2.422117 1.398751 7 H 2.158882 3.402596 3.913357 3.406030 2.160762 8 H 3.398644 3.866762 3.417231 2.146060 1.086997 9 H 3.875340 3.402994 2.167047 1.085979 2.140710 10 C 3.762658 2.469960 1.462785 2.533328 3.799199 11 C 4.958064 3.755036 2.523861 3.066662 4.454300 12 C 6.273025 4.981941 3.889243 4.521144 5.909254 13 C 6.749662 5.375485 4.555622 5.465153 6.817247 14 C 8.189218 6.806676 6.018184 6.901311 8.264292 15 C 9.204550 7.852079 6.900036 7.584167 8.973349 16 C 10.533929 9.167255 8.263283 8.973360 10.362079 17 C 10.971370 9.581139 8.842848 9.712544 11.082919 18 C 10.153652 8.762885 8.190384 9.206513 10.535570 19 C 8.762777 7.371627 6.808003 7.854357 9.169112 20 H 8.225850 6.853118 6.481664 7.653478 8.900298 21 H 10.692038 9.315023 8.875466 9.973757 11.267412 22 H 12.046731 10.655353 9.928975 10.794998 12.167127 23 H 11.333453 9.989155 8.999442 9.591778 10.981286 24 H 9.062610 7.763623 6.670552 7.168639 8.554551 25 H 6.182402 4.790131 4.225175 5.345775 6.618322 26 H 7.104153 5.878046 4.669865 5.050828 6.432154 27 H 5.156101 4.149559 2.764723 2.765911 4.119724 28 H 3.989951 2.597851 2.153474 3.456403 4.590838 29 H 2.150243 1.087770 2.156367 3.398352 3.867543 30 H 1.086884 2.150319 3.422639 3.876358 3.400607 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157768 2.488919 0.000000 9 H 3.398880 4.292456 2.454667 0.000000 10 C 4.288588 5.375048 4.676307 2.777373 0.000000 11 C 5.247165 6.317626 5.123148 2.795457 1.353456 12 C 6.671295 7.748846 6.558648 4.177253 2.516238 13 C 7.380338 8.466507 7.582524 5.308272 3.093224 14 C 8.842775 9.928871 9.001145 6.673212 4.555599 15 C 9.711621 10.794143 9.592500 7.169843 5.463734 16 C 11.082151 12.166402 10.981903 8.555574 6.816170 17 C 11.665530 12.751090 11.792877 9.421733 7.380395 18 C 10.972143 12.047390 11.335579 9.065670 6.750865 19 C 9.581957 10.656035 9.991565 7.767171 5.376921 20 H 9.162042 10.214098 9.796406 7.716668 5.126630 21 H 11.602107 12.662518 12.115647 9.914432 7.471673 22 H 12.751126 13.836514 12.869596 10.488677 8.466593 23 H 11.791589 12.868397 11.524695 9.074530 7.580759 24 H 9.419804 10.486907 9.074367 6.623132 5.305364 25 H 6.983303 8.056589 7.490912 5.407561 2.825673 26 H 7.347865 8.402420 6.940979 4.490413 3.419626 27 H 5.150963 6.166944 4.586406 2.136417 2.101819 28 H 4.812553 5.877029 5.554746 3.839639 1.089539 29 H 3.399330 4.298375 4.954531 4.305542 2.657191 30 H 2.157100 2.491053 4.301773 4.962222 4.620007 11 12 13 14 15 11 C 0.000000 12 C 1.455036 0.000000 13 C 2.516306 1.353535 0.000000 14 C 3.889041 2.523537 1.462760 0.000000 15 C 4.519802 3.065440 2.532844 1.410239 0.000000 16 C 5.907900 4.453004 3.798892 2.437459 1.390639 17 C 6.670577 5.246209 4.288535 2.826772 2.422011 18 C 6.273131 4.957670 3.762927 2.443372 2.789411 19 C 4.982472 3.755088 2.470422 1.408657 2.411666 20 H 5.011835 4.011075 2.658200 2.156502 3.398452 21 H 7.132440 5.887384 4.620426 3.422565 3.876268 22 H 7.748047 6.316593 5.375001 3.913302 3.405935 23 H 6.556798 5.121582 4.675865 3.417283 2.146067 24 H 4.174941 2.793637 2.776374 2.166916 1.085965 25 H 2.759887 2.103332 1.089652 2.154010 3.456430 26 H 2.147144 1.088555 2.101909 2.764126 2.764406 27 H 1.088506 2.147085 3.419621 4.669454 5.049443 28 H 2.103238 2.759865 2.825696 4.225424 5.344515 29 H 4.010231 5.010243 5.123722 6.478975 7.649987 30 H 5.887574 7.131952 7.469737 8.873560 9.971207 16 17 18 19 20 16 C 0.000000 17 C 1.398764 0.000000 18 C 2.412092 1.395405 0.000000 19 C 2.779929 2.416017 1.393064 0.000000 20 H 3.867668 3.399300 2.150149 1.087742 0.000000 21 H 3.400651 2.157109 1.086880 2.150288 2.470235 22 H 2.160758 1.086533 2.158885 3.402639 4.298300 23 H 1.086999 2.157813 3.398713 3.866916 4.954657 24 H 2.140732 3.398833 3.875240 3.402928 4.305542 25 H 4.591357 4.813653 3.991549 2.599500 2.318179 26 H 4.117705 5.149025 5.154691 4.148838 4.641550 27 H 6.430422 7.346481 7.103480 5.877939 6.010970 28 H 6.617726 6.984184 6.184642 4.792451 4.364703 29 H 8.897393 9.160249 8.224952 6.851905 6.211447 30 H 11.265245 11.600764 10.691361 9.314117 8.677119 21 22 23 24 25 21 H 0.000000 22 H 2.491048 0.000000 23 H 4.301830 2.488955 0.000000 24 H 4.962115 4.292450 2.454792 0.000000 25 H 4.652150 5.878204 5.555022 3.838782 0.000000 26 H 6.174778 6.164830 4.584183 2.134880 3.062990 27 H 8.020788 8.400855 6.938804 4.488493 3.812896 28 H 6.793280 8.057602 7.489560 5.404514 2.200261 29 H 8.677145 10.212532 9.793017 7.711905 4.360547 30 H 11.142381 12.661336 12.113069 9.910846 6.790050 26 27 28 29 30 26 H 0.000000 27 H 2.354707 0.000000 28 H 3.812988 3.062857 0.000000 29 H 6.010170 4.641576 2.315704 0.000000 30 H 8.021242 6.176125 4.650246 2.470418 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3540629 0.1526523 0.1434218 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2310427473 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000004 -0.000085 -0.000005 Rot= 1.000000 0.000003 0.000000 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111020972 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000837 -0.000002883 0.000001447 2 6 -0.000000876 -0.000004034 -0.000002325 3 6 0.000003876 0.000000117 0.000000344 4 6 -0.000001014 0.000002996 0.000001492 5 6 -0.000000647 0.000001301 -0.000001095 6 6 0.000001930 -0.000000578 -0.000000116 7 1 0.000001089 -0.000000370 0.000000046 8 1 0.000000793 0.000001944 0.000000295 9 1 0.000001023 0.000004793 -0.000000206 10 6 0.000006292 0.000176685 0.000001008 11 6 -0.000007275 -0.000374479 0.000003123 12 6 -0.000003188 0.000372948 -0.000004112 13 6 0.000003416 -0.000174165 -0.000003188 14 6 0.000001561 -0.000003440 0.000003289 15 6 -0.000001063 0.000003317 -0.000000470 16 6 -0.000000980 0.000000496 0.000000468 17 6 -0.000000449 -0.000000080 -0.000000158 18 6 -0.000000323 -0.000001445 0.000000104 19 6 0.000000090 -0.000002469 -0.000001030 20 1 -0.000000275 -0.000002507 -0.000000041 21 1 -0.000000290 -0.000003377 -0.000000297 22 1 -0.000000772 -0.000000347 -0.000000108 23 1 -0.000000780 0.000003640 -0.000000060 24 1 -0.000000595 0.000003939 0.000000319 25 1 -0.000000466 0.000000633 0.000001106 26 1 -0.000000599 0.000003186 0.000000944 27 1 -0.000000216 0.000000365 0.000000131 28 1 -0.000000081 0.000000498 -0.000000892 29 1 0.000000177 -0.000003554 0.000000009 30 1 0.000000479 -0.000003130 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374479 RMS 0.000061577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175563 RMS 0.000020682 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.39D-08 DEPred=-2.76D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.77D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00113 0.00988 0.01421 0.01748 0.01829 Eigenvalues --- 0.01969 0.01991 0.02005 0.02044 0.02055 Eigenvalues --- 0.02064 0.02084 0.02093 0.02119 0.02125 Eigenvalues --- 0.02133 0.02134 0.02147 0.02158 0.02165 Eigenvalues --- 0.02165 0.02170 0.02196 0.02477 0.02685 Eigenvalues --- 0.02895 0.15712 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16028 0.16156 Eigenvalues --- 0.21303 0.21868 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22023 0.22566 0.23465 0.23752 Eigenvalues --- 0.24886 0.26979 0.34789 0.34877 0.34969 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35268 Eigenvalues --- 0.35359 0.36577 0.37042 0.39446 0.41068 Eigenvalues --- 0.41138 0.41618 0.42300 0.44782 0.45075 Eigenvalues --- 0.45273 0.45310 0.46356 0.46453 0.47023 Eigenvalues --- 0.47042 0.54137 0.543951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.93187514D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20457 -0.17308 -0.09652 0.21363 -0.14861 Iteration 1 RMS(Cart)= 0.00020259 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66197 0.00000 0.00000 0.00000 0.00001 2.66197 R5 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R6 2.66495 0.00000 0.00000 0.00000 0.00000 2.66494 R7 2.76426 0.00000 0.00000 0.00000 0.00000 2.76426 R8 2.62800 0.00000 0.00000 0.00000 0.00000 2.62801 R9 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R10 2.64326 0.00000 0.00000 0.00000 0.00000 2.64325 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55766 0.00000 0.00000 0.00000 0.00000 2.55766 R14 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R15 2.74962 0.00000 -0.00001 0.00000 -0.00001 2.74961 R16 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R17 2.55781 0.00000 0.00000 0.00000 0.00000 2.55781 R18 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R19 2.76421 0.00000 0.00001 0.00000 0.00001 2.76423 R20 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R21 2.66497 0.00000 0.00000 0.00000 0.00000 2.66496 R22 2.66198 0.00000 0.00000 0.00000 0.00000 2.66197 R23 2.62793 0.00000 0.00000 0.00000 0.00000 2.62793 R24 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R25 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A2 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A3 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A4 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A5 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 A6 2.07569 0.00000 0.00000 0.00000 0.00000 2.07568 A7 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A8 2.07104 0.00000 0.00000 -0.00001 -0.00001 2.07103 A9 2.15901 0.00000 0.00000 0.00001 0.00001 2.15902 A10 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A11 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A12 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A13 2.10360 0.00000 0.00000 0.00000 0.00000 2.10361 A14 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A15 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A16 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A17 2.10087 0.00000 0.00000 0.00000 0.00001 2.10088 A18 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A19 2.22142 0.00000 -0.00001 0.00000 0.00000 2.22142 A20 1.99453 0.00000 -0.00001 0.00000 -0.00001 1.99452 A21 2.06721 0.00000 0.00001 0.00000 0.00001 2.06722 A22 2.22043 0.00000 0.00001 -0.00001 0.00000 2.22044 A23 2.06629 0.00000 -0.00001 0.00000 -0.00001 2.06628 A24 1.99646 0.00000 0.00000 0.00000 0.00000 1.99646 A25 2.22043 0.00000 0.00002 0.00000 0.00002 2.22045 A26 1.99649 0.00000 0.00000 0.00000 0.00000 1.99649 A27 2.06626 0.00000 -0.00002 0.00000 -0.00002 2.06624 A28 2.22083 0.00000 -0.00002 0.00000 -0.00002 2.22081 A29 2.06710 0.00000 0.00002 0.00001 0.00002 2.06712 A30 1.99523 0.00000 0.00000 -0.00001 0.00000 1.99523 A31 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A32 2.07170 0.00000 0.00000 -0.00001 0.00000 2.07170 A33 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A34 2.11138 0.00000 0.00000 0.00000 0.00000 2.11138 A35 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A36 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A37 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A38 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A39 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A40 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A41 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A42 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A43 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A45 2.08972 0.00000 0.00000 0.00000 0.00000 2.08971 A46 2.11893 0.00000 0.00000 0.00000 0.00000 2.11893 A47 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A48 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 D1 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D2 3.14066 0.00000 0.00001 0.00001 0.00002 3.14068 D3 -3.14127 0.00000 0.00000 -0.00001 -0.00001 -3.14128 D4 -0.00059 0.00000 0.00002 0.00002 0.00003 -0.00056 D5 0.00086 0.00000 0.00000 0.00001 0.00001 0.00086 D6 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D7 -3.14108 0.00000 0.00000 0.00000 -0.00001 -3.14109 D8 -0.00041 0.00000 0.00001 -0.00001 0.00000 -0.00041 D9 -0.00148 0.00000 0.00001 0.00002 0.00003 -0.00145 D10 3.14030 0.00000 -0.00001 0.00004 0.00003 3.14033 D11 3.14102 0.00000 0.00000 0.00000 0.00000 3.14101 D12 -0.00039 0.00000 -0.00003 0.00002 -0.00001 -0.00040 D13 0.00219 0.00000 -0.00002 -0.00002 -0.00004 0.00215 D14 -3.13728 0.00000 -0.00003 -0.00003 -0.00007 -3.13735 D15 -3.13960 0.00000 0.00001 -0.00004 -0.00003 -3.13963 D16 0.00411 0.00000 -0.00001 -0.00006 -0.00006 0.00405 D17 -3.12030 0.00000 -0.00001 -0.00034 -0.00035 -3.12065 D18 0.01498 0.00000 -0.00002 -0.00032 -0.00033 0.01464 D19 0.02149 0.00000 -0.00004 -0.00031 -0.00036 0.02113 D20 -3.12642 0.00000 -0.00005 -0.00029 -0.00034 -3.12676 D21 -0.00141 0.00000 0.00002 0.00001 0.00002 -0.00139 D22 -3.14153 0.00000 0.00001 0.00001 0.00003 -3.14150 D23 3.13808 0.00000 0.00003 0.00002 0.00005 3.13813 D24 -0.00204 0.00000 0.00003 0.00003 0.00006 -0.00198 D25 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00016 D26 -3.14081 0.00000 -0.00002 0.00000 -0.00002 -3.14083 D27 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995 D28 -0.00070 0.00000 -0.00002 0.00000 -0.00002 -0.00073 D29 -3.13402 -0.00005 -0.00010 0.00001 -0.00009 -3.13411 D30 0.01008 0.00004 -0.00009 -0.00002 -0.00011 0.00996 D31 0.01412 -0.00005 -0.00010 -0.00001 -0.00011 0.01401 D32 -3.12497 0.00004 -0.00008 -0.00005 -0.00013 -3.12510 D33 0.06283 0.00018 0.00000 0.00000 0.00000 0.06283 D34 -3.08233 0.00009 -0.00003 0.00000 -0.00003 -3.08236 D35 -3.08118 0.00009 -0.00002 0.00003 0.00002 -3.08116 D36 0.05684 0.00000 -0.00005 0.00003 -0.00002 0.05683 D37 -3.13411 -0.00005 -0.00011 0.00001 -0.00010 -3.13421 D38 0.01592 -0.00004 -0.00008 0.00005 -0.00004 0.01589 D39 0.01118 0.00004 -0.00008 0.00002 -0.00006 0.01111 D40 -3.12197 0.00004 -0.00005 0.00005 0.00000 -3.12197 D41 0.03807 0.00000 0.00015 0.00028 0.00043 0.03850 D42 -3.10408 0.00000 0.00017 0.00024 0.00041 -3.10366 D43 -3.11167 0.00000 0.00012 0.00025 0.00037 -3.11130 D44 0.02937 0.00000 0.00015 0.00021 0.00035 0.02972 D45 -3.13862 0.00000 0.00002 -0.00001 0.00001 -3.13861 D46 0.00633 0.00000 0.00002 0.00003 0.00005 0.00638 D47 0.00352 0.00000 0.00000 0.00003 0.00003 0.00355 D48 -3.13472 0.00000 0.00000 0.00007 0.00007 -3.13465 D49 3.13913 0.00000 -0.00003 0.00001 -0.00002 3.13912 D50 -0.00107 0.00000 -0.00003 0.00001 -0.00002 -0.00109 D51 -0.00298 0.00000 0.00000 -0.00003 -0.00003 -0.00301 D52 3.14000 0.00000 -0.00001 -0.00003 -0.00004 3.13996 D53 -0.00176 0.00000 0.00001 -0.00001 0.00000 -0.00176 D54 -3.14155 0.00000 0.00002 0.00002 0.00004 -3.14151 D55 3.13650 0.00000 0.00001 -0.00005 -0.00004 3.13646 D56 -0.00329 0.00000 0.00002 -0.00002 0.00000 -0.00329 D57 -0.00066 0.00000 -0.00001 -0.00002 -0.00003 -0.00068 D58 -3.14060 0.00000 -0.00002 0.00001 -0.00001 -3.14061 D59 3.13912 0.00000 -0.00002 -0.00004 -0.00006 3.13906 D60 -0.00082 0.00000 -0.00002 -0.00002 -0.00004 -0.00087 D61 0.00120 0.00000 0.00000 0.00002 0.00002 0.00122 D62 -3.14041 0.00000 0.00000 0.00001 0.00002 -3.14039 D63 3.14114 0.00000 0.00001 0.00000 0.00001 3.14115 D64 -0.00046 0.00000 0.00001 -0.00001 0.00000 -0.00046 D65 0.00067 0.00000 0.00000 0.00000 0.00001 0.00067 D66 3.14086 0.00000 0.00001 0.00000 0.00001 3.14087 D67 -3.14091 0.00000 0.00001 0.00001 0.00001 -3.14090 D68 -0.00072 0.00000 0.00001 0.00001 0.00002 -0.00070 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-5.013961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4628 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,12) 1.455 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3535 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0886 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4628 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4102 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4087 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3906 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3988 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0899 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7351 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.175 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6596 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6359 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.662 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7021 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.968 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9248 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1071 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5277 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5275 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9447 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3661 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.371 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2629 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2782 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.2784 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.4425 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.2214 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.3897 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.3888 -DE/DX = 0.0 ! ! A25 A(11,12,13) 127.2213 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.3906 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.3878 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2441 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.436 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.3183 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.6624 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6997 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6379 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9734 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9128 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1135 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.5208 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5314 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9477 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.369 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2611 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3699 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0931 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.175 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7319 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.4055 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9423 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9466 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9816 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0339 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.049 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9958 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9705 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0238 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0849 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9257 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9671 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0223 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1255 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.7531 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8857 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.2357 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -178.78 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.8582 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 1.2313 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -179.1305 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.081 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9962 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.7985 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.1167 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0084 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9553 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9065 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0404 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.5662 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) 0.5773 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) 0.8089 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) -179.0476 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 3.6 -DE/DX = 0.0002 ! ! D34 D(10,11,12,26) -176.6045 -DE/DX = 0.0001 ! ! D35 D(27,11,12,13) -176.5386 -DE/DX = 0.0001 ! ! D36 D(27,11,12,26) 3.2569 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.5712 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) 0.9124 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) 0.6405 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) -178.8759 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 2.1811 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -177.8506 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -178.2856 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 1.6827 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.8299 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.3626 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.2015 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.6059 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.859 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0613 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.1708 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9089 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1008 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9974 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.7081 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.1885 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0377 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9434 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.8585 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0473 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0687 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.932 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9743 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0264 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0382 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.958 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9611 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01253211 RMS(Int)= 0.00369626 Iteration 2 RMS(Cart)= 0.00015830 RMS(Int)= 0.00369594 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00369594 Iteration 1 RMS(Cart)= 0.00638070 RMS(Int)= 0.00187979 Iteration 2 RMS(Cart)= 0.00324760 RMS(Int)= 0.00210156 Iteration 3 RMS(Cart)= 0.00165233 RMS(Int)= 0.00235440 Iteration 4 RMS(Cart)= 0.00084048 RMS(Int)= 0.00250828 Iteration 5 RMS(Cart)= 0.00042747 RMS(Int)= 0.00259177 Iteration 6 RMS(Cart)= 0.00021740 RMS(Int)= 0.00263544 Iteration 7 RMS(Cart)= 0.00011056 RMS(Int)= 0.00265795 Iteration 8 RMS(Cart)= 0.00005622 RMS(Int)= 0.00266946 Iteration 9 RMS(Cart)= 0.00002859 RMS(Int)= 0.00267534 Iteration 10 RMS(Cart)= 0.00001454 RMS(Int)= 0.00267833 Iteration 11 RMS(Cart)= 0.00000739 RMS(Int)= 0.00267985 Iteration 12 RMS(Cart)= 0.00000376 RMS(Int)= 0.00268063 Iteration 13 RMS(Cart)= 0.00000191 RMS(Int)= 0.00268102 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00268122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001613 0.103470 0.003158 2 6 0 0.005129 0.114851 1.396160 3 6 0 1.204817 0.018262 2.128131 4 6 0 2.407856 -0.092668 1.400670 5 6 0 2.404813 -0.103215 0.010032 6 6 0 1.202822 -0.005225 -0.698604 7 1 0 1.205395 -0.014609 -1.785090 8 1 0 3.345868 -0.189825 -0.527105 9 1 0 3.354077 -0.173345 1.927490 10 6 0 1.138690 0.037809 3.589291 11 6 0 2.175217 -0.020772 4.457655 12 6 0 2.108464 0.008596 5.910871 13 6 0 0.995712 -0.035114 6.680262 14 6 0 0.928376 -0.015616 8.141348 15 6 0 2.060334 0.099383 8.974585 16 6 0 1.931784 0.108546 10.359240 17 6 0 0.671035 0.005504 10.956303 18 6 0 -0.461547 -0.106195 10.148837 19 6 0 -0.332302 -0.115987 8.761816 20 1 0 -1.219920 -0.204056 8.139239 21 1 0 -1.447673 -0.185899 10.598884 22 1 0 0.575398 0.014019 12.038586 23 1 0 2.820133 0.198364 10.979220 24 1 0 3.049720 0.185572 8.535222 25 1 0 0.026116 -0.099576 6.187195 26 1 0 3.077896 0.038928 6.405075 27 1 0 3.185399 -0.065994 4.054744 28 1 0 0.128788 0.114162 3.991046 29 1 0 -0.935263 0.200733 1.936133 30 1 0 -0.940069 0.179898 -0.534190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.443455 1.408674 0.000000 4 C 2.789536 2.411676 1.410251 0.000000 5 C 2.412082 2.779818 2.437435 1.390681 0.000000 6 C 1.395417 2.415973 2.826834 2.422128 1.398767 7 H 2.158904 3.402610 3.913359 3.406034 2.160768 8 H 3.398712 3.866823 3.417262 2.146072 1.087015 9 H 3.875396 3.403061 2.167092 1.085994 2.140716 10 C 3.762659 2.469963 1.462786 2.533351 3.799217 11 C 4.958077 3.755053 2.523862 3.066667 4.454308 12 C 6.272870 4.981759 3.889189 4.521262 5.909334 13 C 6.752122 5.378241 4.557244 5.465488 6.817784 14 C 8.191654 6.809329 6.019663 6.901561 8.264734 15 C 9.204610 7.852173 6.900175 7.584316 8.973456 16 C 10.534420 9.167815 8.263642 8.973467 10.362177 17 C 10.974020 9.583930 8.844304 9.712689 11.083260 18 C 10.158409 8.767896 8.192922 9.206741 10.536194 19 C 8.767767 7.376993 6.810766 7.854647 9.169824 20 H 8.233015 6.860872 6.485537 7.653854 8.901285 21 H 10.698297 9.321545 8.878684 9.974013 11.268197 22 H 12.049429 10.658170 9.930423 10.795117 12.167441 23 H 11.332563 9.988306 8.999080 9.591835 10.981189 24 H 9.060563 7.761491 6.669518 7.168768 8.554423 25 H 6.187418 4.795877 4.228383 5.346359 6.619332 26 H 7.102973 5.876809 4.669165 5.050777 6.431937 27 H 5.155634 4.149084 2.764352 2.765755 4.119514 28 H 3.989929 2.597830 2.153482 3.456440 4.590862 29 H 2.150254 1.087788 2.156410 3.398419 3.867604 30 H 1.086899 2.150321 3.422662 3.876412 3.400671 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157808 2.488946 0.000000 9 H 3.398902 4.292468 2.454664 0.000000 10 C 4.288590 5.375050 4.676341 2.777429 0.000000 11 C 5.247171 6.317630 5.123167 2.795483 1.353468 12 C 6.671248 7.748799 6.558817 4.177557 2.516158 13 C 7.381833 8.467974 7.582435 5.307527 3.095136 14 C 8.844217 9.930303 9.000927 6.672401 4.557226 15 C 9.711686 10.794189 9.592620 7.170056 5.463937 16 C 11.082430 12.166658 10.981857 8.555513 6.816613 17 C 11.667038 12.752610 11.792437 9.420731 7.381912 18 C 10.974848 12.050133 11.334864 9.063887 6.753454 19 C 9.584802 10.658894 9.990918 7.765352 5.379822 20 H 9.166062 10.218139 9.795517 7.714158 5.130650 21 H 11.605645 12.666133 12.114689 9.912116 7.474872 22 H 12.752648 13.838054 12.869097 10.487632 8.468084 23 H 11.791044 12.867802 11.524869 9.075080 7.580507 24 H 9.418650 10.485726 9.074932 6.624468 5.304348 25 H 6.986256 8.059482 7.490709 5.406095 2.829453 26 H 7.347116 8.401662 6.941128 4.491114 3.418942 27 H 5.150595 6.166581 4.586331 2.136630 2.101533 28 H 4.812548 5.877024 5.554791 3.839716 1.089559 29 H 3.399363 4.298406 4.954610 4.305630 2.657208 30 H 2.157147 2.491104 4.301860 4.962292 4.620013 11 12 13 14 15 11 C 0.000000 12 C 1.455045 0.000000 13 C 2.516232 1.353548 0.000000 14 C 3.888989 2.523533 1.462766 0.000000 15 C 4.519988 3.065436 2.532869 1.410262 0.000000 16 C 5.908019 4.452998 3.798914 2.437476 1.390640 17 C 6.670509 5.246198 4.288542 2.826773 2.422019 18 C 6.272908 4.957669 3.762933 2.443379 2.789447 19 C 4.982220 3.755096 2.470430 1.408674 2.411713 20 H 5.011448 4.011108 2.658228 2.156545 3.398521 21 H 7.132131 5.887394 4.620439 3.422585 3.876319 22 H 7.747977 6.316582 5.375008 3.913302 3.405940 23 H 6.557038 5.121586 4.675902 3.417316 2.146078 24 H 4.175391 2.793653 2.776424 2.166960 1.085980 25 H 2.759738 2.103385 1.089672 2.154028 3.456468 26 H 2.147287 1.088556 2.101595 2.763703 2.764320 27 H 1.088508 2.147221 3.418922 4.668728 5.049549 28 H 2.103284 2.759709 2.829439 4.228616 5.344787 29 H 4.010264 5.009963 5.127479 6.482641 7.650076 30 H 5.887596 7.131740 7.472737 8.876613 9.971244 16 17 18 19 20 16 C 0.000000 17 C 1.398782 0.000000 18 C 2.412139 1.395428 0.000000 19 C 2.779975 2.416034 1.393064 0.000000 20 H 3.867733 3.399334 2.150160 1.087760 0.000000 21 H 3.400714 2.157152 1.086895 2.150293 2.470233 22 H 2.160768 1.086533 2.158902 3.402652 4.298328 23 H 1.087017 2.157856 3.398781 3.866981 4.954741 24 H 2.140738 3.398854 3.875291 3.402992 4.305628 25 H 4.591388 4.813663 3.991549 2.599501 2.318189 26 H 4.117504 5.148570 5.154073 4.148213 4.640861 27 H 6.430294 7.345655 7.102098 5.876499 6.009076 28 H 6.618514 6.987178 6.189947 4.798523 4.373532 29 H 8.898156 9.164157 8.232078 6.859578 6.222813 30 H 11.265853 11.604202 10.697565 9.320550 8.686433 21 22 23 24 25 21 H 0.000000 22 H 2.491089 0.000000 23 H 4.301916 2.488990 0.000000 24 H 4.962181 4.292466 2.454791 0.000000 25 H 4.652150 5.878213 5.555070 3.838844 0.000000 26 H 6.174087 6.164378 4.584175 2.135374 3.062681 27 H 8.019071 8.400014 6.939140 4.489585 3.811764 28 H 6.799911 8.060545 7.488992 5.402451 2.208913 29 H 8.686501 10.216482 9.791854 7.708974 4.368748 30 H 11.150641 12.664867 12.111898 9.908213 6.796222 26 27 28 29 30 26 H 0.000000 27 H 2.355126 0.000000 28 H 3.811881 3.062578 0.000000 29 H 6.008582 4.641068 2.315678 0.000000 30 H 8.019807 6.175619 4.650219 2.470416 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3552212 0.1525746 0.1434089 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1869257608 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000125 0.001296 -0.000013 Rot= 1.000000 -0.000068 0.000001 -0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111003630 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015091 0.000015326 -0.000016660 2 6 0.000011838 0.000005135 0.000020212 3 6 -0.000007492 -0.000221837 -0.000049262 4 6 -0.000014843 0.000009676 0.000018988 5 6 -0.000005959 0.000016496 -0.000017020 6 6 -0.000002260 -0.000006305 0.000017732 7 1 -0.000000230 -0.000002224 0.000000279 8 1 -0.000011118 0.000005010 0.000005126 9 1 -0.000015188 -0.000017814 0.000004478 10 6 -0.000074365 -0.000317895 0.000069458 11 6 0.000071436 0.002308958 -0.000050515 12 6 0.000029676 -0.002319846 0.000067359 13 6 -0.000059320 0.000327063 -0.000083227 14 6 -0.000013101 0.000215632 0.000043375 15 6 -0.000012302 -0.000000359 -0.000013520 16 6 -0.000012643 -0.000013764 0.000020913 17 6 0.000002087 0.000006190 -0.000016424 18 6 0.000009234 -0.000022617 0.000011036 19 6 0.000018937 -0.000012058 -0.000025142 20 1 0.000015187 0.000003713 0.000005738 21 1 0.000009771 -0.000002259 -0.000001063 22 1 -0.000001767 0.000001675 -0.000000317 23 1 -0.000013799 -0.000000304 -0.000006181 24 1 -0.000007747 0.000027393 0.000003470 25 1 0.000024145 -0.000085354 -0.000050438 26 1 0.000008940 0.000626204 -0.000037349 27 1 0.000008328 -0.000621588 0.000027695 28 1 0.000005343 0.000089077 0.000056003 29 1 0.000011940 -0.000008687 -0.000007650 30 1 0.000010182 -0.000004640 0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319846 RMS 0.000363108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711862 RMS 0.000111876 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00113 0.00988 0.01422 0.01748 0.01829 Eigenvalues --- 0.01969 0.01991 0.02005 0.02045 0.02057 Eigenvalues --- 0.02064 0.02084 0.02093 0.02119 0.02125 Eigenvalues --- 0.02133 0.02134 0.02147 0.02158 0.02165 Eigenvalues --- 0.02165 0.02170 0.02196 0.02477 0.02685 Eigenvalues --- 0.02895 0.15712 0.15928 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16027 0.16153 Eigenvalues --- 0.21303 0.21869 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22024 0.22566 0.23465 0.23752 Eigenvalues --- 0.24886 0.26979 0.34789 0.34877 0.34969 Eigenvalues --- 0.35029 0.35072 0.35074 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35268 Eigenvalues --- 0.35359 0.36577 0.37042 0.39446 0.41068 Eigenvalues --- 0.41138 0.41618 0.42300 0.44782 0.45075 Eigenvalues --- 0.45273 0.45310 0.46356 0.46453 0.47023 Eigenvalues --- 0.47042 0.54137 0.543951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00460884D-04 EMin= 1.13490078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05912294 RMS(Int)= 0.00095098 Iteration 2 RMS(Cart)= 0.00164604 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00005 0.00005 2.63254 R2 2.63696 -0.00002 0.00000 -0.00004 -0.00004 2.63691 R3 2.05394 -0.00001 0.00000 -0.00002 -0.00002 2.05392 R4 2.66201 -0.00003 0.00000 -0.00012 -0.00012 2.66189 R5 2.05562 -0.00001 0.00000 -0.00004 -0.00004 2.05558 R6 2.66499 -0.00004 0.00000 -0.00012 -0.00012 2.66487 R7 2.76426 0.00002 0.00000 0.00004 0.00004 2.76431 R8 2.62801 0.00000 0.00000 0.00001 0.00001 2.62801 R9 2.05223 -0.00001 0.00000 -0.00002 -0.00002 2.05221 R10 2.64329 -0.00002 0.00000 -0.00002 -0.00002 2.64326 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05413 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55768 -0.00002 0.00000 -0.00003 -0.00003 2.55765 R14 2.05897 0.00002 0.00000 0.00006 0.00006 2.05903 R15 2.74964 -0.00011 0.00000 -0.00006 -0.00006 2.74958 R16 2.05698 0.00002 0.00000 0.00012 0.00012 2.05710 R17 2.55783 -0.00005 0.00000 -0.00012 -0.00012 2.55771 R18 2.05707 0.00001 0.00000 0.00003 0.00003 2.05710 R19 2.76423 0.00003 0.00000 -0.00007 -0.00007 2.76416 R20 2.05918 0.00001 0.00000 -0.00002 -0.00002 2.05916 R21 2.66501 -0.00002 0.00000 -0.00004 -0.00004 2.66497 R22 2.66201 -0.00004 0.00000 -0.00013 -0.00013 2.66188 R23 2.62793 0.00001 0.00000 0.00008 0.00008 2.62800 R24 2.05220 -0.00001 0.00000 0.00003 0.00003 2.05223 R25 2.64331 -0.00002 0.00000 -0.00007 -0.00007 2.64324 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63698 -0.00002 0.00000 0.00000 0.00000 2.63698 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 0.00000 0.00000 -0.00002 -0.00002 2.63249 R30 2.05393 -0.00001 0.00000 -0.00002 -0.00002 2.05391 R31 2.05557 -0.00002 0.00000 -0.00006 -0.00006 2.05551 A1 2.09596 0.00000 0.00000 0.00003 0.00003 2.09598 A2 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A3 2.09747 0.00000 0.00000 -0.00004 -0.00004 2.09743 A4 2.11904 0.00000 0.00000 -0.00015 -0.00015 2.11889 A5 2.08845 0.00000 0.00000 0.00002 0.00002 2.08847 A6 2.07570 0.00000 0.00000 0.00013 0.00013 2.07582 A7 2.05315 0.00000 0.00000 0.00016 0.00016 2.05330 A8 2.07102 0.00002 0.00000 0.00036 0.00036 2.07138 A9 2.15902 -0.00002 0.00000 -0.00051 -0.00051 2.15850 A10 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A11 2.09310 -0.00001 0.00000 -0.00029 -0.00029 2.09281 A12 2.07880 0.00001 0.00000 0.00028 0.00028 2.07908 A13 2.10360 0.00000 0.00000 -0.00011 -0.00011 2.10349 A14 2.08614 0.00000 0.00000 0.00006 0.00006 2.08620 A15 2.09345 0.00000 0.00000 0.00005 0.00005 2.09350 A16 2.08335 0.00000 0.00000 0.00007 0.00007 2.08342 A17 2.10087 0.00000 0.00000 -0.00008 -0.00009 2.10078 A18 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A19 2.22141 0.00001 0.00000 -0.00007 -0.00008 2.22133 A20 1.99452 0.00005 0.00000 0.00070 0.00069 1.99522 A21 2.06724 -0.00006 0.00000 -0.00066 -0.00067 2.06657 A22 2.22027 -0.00021 0.00000 -0.00137 -0.00147 2.21880 A23 2.06581 0.00014 0.00000 0.00122 0.00112 2.06692 A24 1.99665 0.00008 0.00000 0.00089 0.00079 1.99744 A25 2.22028 -0.00022 0.00000 -0.00166 -0.00175 2.21853 A26 1.99669 0.00008 0.00000 0.00093 0.00085 1.99754 A27 2.06573 0.00016 0.00000 0.00144 0.00136 2.06708 A28 2.22080 0.00006 0.00000 0.00049 0.00048 2.22127 A29 2.06714 -0.00009 0.00000 -0.00101 -0.00101 2.06612 A30 1.99522 0.00003 0.00000 0.00046 0.00045 1.99567 A31 2.15832 0.00003 0.00000 -0.00002 -0.00002 2.15830 A32 2.07168 -0.00003 0.00000 -0.00010 -0.00010 2.07158 A33 2.05319 0.00000 0.00000 0.00011 0.00011 2.05330 A34 2.11138 0.00000 0.00000 -0.00011 -0.00011 2.11127 A35 2.09289 0.00000 0.00000 -0.00005 -0.00005 2.09284 A36 2.07891 0.00000 0.00000 0.00014 0.00014 2.07905 A37 2.10347 0.00000 0.00000 -0.00001 -0.00001 2.10346 A38 2.08621 0.00000 0.00000 0.00002 0.00002 2.08623 A39 2.09350 0.00000 0.00000 -0.00002 -0.00002 2.09348 A40 2.08340 0.00000 0.00000 0.00006 0.00005 2.08345 A41 2.09894 0.00000 0.00000 -0.00003 -0.00003 2.09891 A42 2.10084 0.00000 0.00000 -0.00003 -0.00003 2.10082 A43 2.09601 0.00000 0.00000 -0.00005 -0.00005 2.09597 A44 2.09747 0.00000 0.00000 -0.00002 -0.00002 2.09745 A45 2.08970 0.00000 0.00000 0.00007 0.00007 2.08977 A46 2.11891 0.00001 0.00000 -0.00002 -0.00002 2.11889 A47 2.07595 -0.00001 0.00000 -0.00005 -0.00005 2.07591 A48 2.08832 0.00000 0.00000 0.00007 0.00007 2.08838 D1 -0.00004 0.00000 0.00000 0.00033 0.00033 0.00029 D2 3.14068 0.00000 0.00000 -0.00099 -0.00099 3.13968 D3 -3.14128 0.00000 0.00000 0.00040 0.00040 -3.14088 D4 -0.00056 0.00000 0.00000 -0.00092 -0.00092 -0.00148 D5 0.00086 0.00000 0.00000 0.00090 0.00090 0.00176 D6 3.14154 0.00000 0.00000 -0.00040 -0.00040 3.14114 D7 -3.14109 0.00000 0.00000 0.00082 0.00082 -3.14026 D8 -0.00041 0.00000 0.00000 -0.00047 -0.00047 -0.00088 D9 -0.00145 0.00000 0.00000 -0.00212 -0.00212 -0.00357 D10 3.14033 -0.00002 0.00000 -0.00162 -0.00162 3.13870 D11 3.14101 0.00000 0.00000 -0.00081 -0.00081 3.14020 D12 -0.00040 -0.00001 0.00000 -0.00031 -0.00031 -0.00071 D13 0.00215 0.00000 0.00000 0.00276 0.00276 0.00491 D14 -3.13735 0.00001 0.00000 0.00569 0.00569 -3.13166 D15 -3.13963 0.00002 0.00000 0.00223 0.00223 -3.13740 D16 0.00405 0.00002 0.00000 0.00517 0.00516 0.00922 D17 -3.12065 0.00001 0.00000 0.02898 0.02898 -3.09167 D18 0.01464 0.00005 0.00000 0.02262 0.02262 0.03726 D19 0.02113 -0.00001 0.00000 0.02951 0.02951 0.05064 D20 -3.12676 0.00003 0.00000 0.02315 0.02315 -3.10360 D21 -0.00139 0.00000 0.00000 -0.00162 -0.00162 -0.00301 D22 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D23 3.13813 -0.00001 0.00000 -0.00453 -0.00453 3.13360 D24 -0.00198 0.00000 0.00000 -0.00292 -0.00292 -0.00490 D25 -0.00016 0.00000 0.00000 -0.00026 -0.00026 -0.00041 D26 -3.14083 0.00000 0.00000 0.00103 0.00103 -3.13980 D27 3.13995 0.00000 0.00000 -0.00187 -0.00187 3.13808 D28 -0.00073 0.00000 0.00000 -0.00058 -0.00058 -0.00131 D29 3.13310 0.00047 0.00000 0.02388 0.02388 -3.12620 D30 0.02593 -0.00013 0.00000 -0.00357 -0.00357 0.02236 D31 -0.00196 0.00042 0.00000 0.03046 0.03046 0.02850 D32 -3.10913 -0.00018 0.00000 0.00301 0.00301 -3.10612 D33 0.12566 -0.00045 0.00000 0.00000 0.00000 0.12566 D34 -3.05040 0.00013 0.00000 0.02523 0.02523 -3.02517 D35 -3.04920 0.00013 0.00000 0.02653 0.02653 -3.02266 D36 0.05793 0.00071 0.00000 0.05176 0.05176 0.10968 D37 3.13301 0.00046 0.00000 0.02381 0.02381 -3.12636 D38 -0.00008 0.00042 0.00000 0.03247 0.03247 0.03239 D39 0.02708 -0.00013 0.00000 -0.00228 -0.00229 0.02480 D40 -3.10600 -0.00018 0.00000 0.00637 0.00637 -3.09964 D41 0.03850 0.00000 0.00000 0.04777 0.04778 0.08627 D42 -3.10366 0.00002 0.00000 0.04679 0.04679 -3.05687 D43 -3.11130 0.00004 0.00000 0.03942 0.03941 -3.07189 D44 0.02972 0.00006 0.00000 0.03843 0.03843 0.06815 D45 -3.13861 0.00002 0.00000 0.00330 0.00330 -3.13531 D46 0.00638 0.00003 0.00000 0.00769 0.00769 0.01407 D47 0.00355 0.00000 0.00000 0.00428 0.00428 0.00782 D48 -3.13465 0.00001 0.00000 0.00866 0.00866 -3.12598 D49 3.13912 -0.00002 0.00000 -0.00285 -0.00285 3.13627 D50 -0.00109 -0.00002 0.00000 -0.00092 -0.00092 -0.00201 D51 -0.00301 -0.00001 0.00000 -0.00377 -0.00377 -0.00678 D52 3.13996 0.00000 0.00000 -0.00184 -0.00184 3.13812 D53 -0.00176 0.00000 0.00000 -0.00208 -0.00208 -0.00384 D54 -3.14151 0.00000 0.00000 0.00004 0.00004 -3.14147 D55 3.13646 -0.00001 0.00000 -0.00643 -0.00643 3.13003 D56 -0.00329 0.00000 0.00000 -0.00431 -0.00431 -0.00760 D57 -0.00068 0.00000 0.00000 -0.00078 -0.00078 -0.00147 D58 -3.14061 0.00000 0.00000 0.00130 0.00130 -3.13931 D59 3.13906 0.00000 0.00000 -0.00291 -0.00291 3.13615 D60 -0.00087 0.00000 0.00000 -0.00083 -0.00083 -0.00170 D61 0.00122 0.00000 0.00000 0.00130 0.00130 0.00252 D62 -3.14039 0.00000 0.00000 0.00148 0.00148 -3.13891 D63 3.14115 0.00000 0.00000 -0.00078 -0.00078 3.14036 D64 -0.00046 0.00000 0.00000 -0.00060 -0.00060 -0.00106 D65 0.00067 0.00001 0.00000 0.00104 0.00104 0.00171 D66 3.14087 0.00000 0.00000 -0.00091 -0.00091 3.13997 D67 -3.14090 0.00000 0.00000 0.00085 0.00085 -3.14005 D68 -0.00070 0.00000 0.00000 -0.00109 -0.00109 -0.00179 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.227366 0.001800 NO RMS Displacement 0.059515 0.001200 NO Predicted change in Energy=-5.113257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004847 0.165143 0.007525 2 6 0 0.011377 0.181328 1.400493 3 6 0 1.206053 0.027317 2.130708 4 6 0 2.400324 -0.149026 1.401841 5 6 0 2.394433 -0.163634 0.011244 6 6 0 1.197766 -0.006553 -0.695744 7 1 0 1.197783 -0.020303 -1.782189 8 1 0 3.328685 -0.301308 -0.527066 9 1 0 3.341304 -0.280529 1.927794 10 6 0 1.144577 0.057359 3.591914 11 6 0 2.182107 -0.018717 4.457692 12 6 0 2.115834 -0.006308 5.911144 13 6 0 1.001672 -0.051806 6.678275 14 6 0 0.930113 -0.021826 8.138947 15 6 0 2.052257 0.162780 8.972910 16 6 0 1.920745 0.174446 10.357308 17 6 0 0.666353 0.007093 10.953109 18 6 0 -0.457104 -0.170644 10.144734 19 6 0 -0.324777 -0.183536 8.758038 20 1 0 -1.205019 -0.324121 8.134689 21 1 0 -1.438455 -0.299373 10.593839 22 1 0 0.568174 0.019036 12.035134 23 1 0 2.801386 0.318681 10.977976 24 1 0 3.035366 0.305651 8.534197 25 1 0 0.034729 -0.134840 6.182807 26 1 0 3.084477 0.036550 6.405995 27 1 0 3.190116 -0.092168 4.053328 28 1 0 0.138624 0.164739 3.996561 29 1 0 -0.922372 0.317428 1.941625 30 1 0 -0.932696 0.287141 -0.528627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.443317 1.408611 0.000000 4 C 2.789467 2.411681 1.410187 0.000000 5 C 2.412100 2.779922 2.437383 1.390686 0.000000 6 C 1.395394 2.415995 2.826667 2.422046 1.398755 7 H 2.158833 3.402599 3.913196 3.405983 2.160768 8 H 3.398715 3.866906 3.417210 2.146096 1.086996 9 H 3.875306 3.402906 2.166850 1.085985 2.140886 10 C 3.762772 2.470190 1.462807 2.532966 3.798970 11 C 4.957646 3.754803 2.523817 3.066402 4.453872 12 C 6.272031 4.980955 3.888512 4.520522 5.908568 13 C 6.748306 5.374943 4.552845 5.459527 6.811871 14 C 8.186031 6.803830 6.014773 6.896832 8.259775 15 C 9.196196 7.842641 6.895660 7.585477 8.974134 16 C 10.525624 9.158071 8.258897 8.974131 10.362418 17 C 10.966695 9.576629 8.838917 9.708644 11.078801 18 C 10.153283 8.763852 8.187178 9.198018 10.527057 19 C 8.763659 7.374252 6.805101 7.844808 9.159744 20 H 8.231279 6.861814 6.479550 7.639398 8.886628 21 H 10.694342 9.319372 8.872696 9.962513 11.256144 22 H 12.041681 10.650444 9.924949 10.791290 12.163162 23 H 11.322323 9.976532 8.994672 9.595935 10.984873 24 H 9.050300 7.749174 6.665473 7.174993 8.559892 25 H 6.182636 4.792810 4.221113 5.334217 6.607360 26 H 7.102188 5.875368 4.669758 5.054113 6.434988 27 H 5.155644 4.149303 2.765366 2.767199 4.120274 28 H 3.991279 2.599237 2.153996 3.456343 4.591215 29 H 2.150272 1.087765 2.156412 3.398419 3.867684 30 H 1.086889 2.150343 3.422546 3.876334 3.400653 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157811 2.488984 0.000000 9 H 3.398936 4.292595 2.454981 0.000000 10 C 4.288464 5.374928 4.675999 2.776521 0.000000 11 C 5.246615 6.317041 5.122725 2.795114 1.353450 12 C 6.670368 7.747928 6.558093 4.176607 2.515197 13 C 7.376765 8.462795 7.575895 5.300308 3.091595 14 C 8.838757 9.924746 8.996168 6.667772 4.552776 15 C 9.707816 10.790542 9.596572 7.175780 5.458031 16 C 11.078151 12.162565 10.985365 8.560473 6.810778 17 C 11.660977 12.746411 11.788875 9.417771 7.376884 18 C 10.967291 12.042124 11.324160 9.053070 6.749579 19 C 9.577237 10.650879 9.978719 7.752535 5.376418 20 H 9.157007 10.208341 9.776554 7.693926 5.128639 21 H 11.596987 12.656765 12.099594 9.896807 7.471698 22 H 12.746462 13.831716 12.865921 10.485147 8.462959 23 H 11.787837 12.865001 11.533795 9.086053 7.574114 24 H 9.416266 10.483834 9.086305 6.639410 5.297442 25 H 6.977361 8.050277 7.476647 5.390713 2.825142 26 H 7.348212 8.402928 6.945583 4.496752 3.417995 27 H 5.150774 6.166669 4.587260 2.139213 2.102258 28 H 4.813403 5.877926 5.554898 3.838648 1.089593 29 H 3.399362 4.298361 4.954670 4.305424 2.657700 30 H 2.157094 2.490959 4.301819 4.962189 4.620252 11 12 13 14 15 11 C 0.000000 12 C 1.455015 0.000000 13 C 2.515057 1.353483 0.000000 14 C 3.888334 2.523743 1.462731 0.000000 15 C 4.520730 3.067090 2.532810 1.410241 0.000000 16 C 5.908561 4.454112 3.798838 2.437417 1.390680 17 C 6.669980 5.246198 4.288370 2.826644 2.422016 18 C 6.271441 4.956844 3.762777 2.443297 2.789487 19 C 4.980423 3.754038 2.470270 1.408607 2.411721 20 H 5.008613 4.009142 2.657966 2.156430 3.398461 21 H 7.130186 5.886127 4.620298 3.422520 3.876348 22 H 7.747506 6.316578 5.374838 3.913176 3.405934 23 H 6.558312 5.123318 4.675859 3.417264 2.146110 24 H 4.177459 2.797011 2.776353 2.166923 1.085994 25 H 2.756944 2.102693 1.089661 2.154291 3.455962 26 H 2.147839 1.088570 2.102385 2.765468 2.769560 27 H 1.088571 2.147774 3.417786 4.669566 5.055888 28 H 2.102884 2.757579 2.825479 4.221448 5.331608 29 H 4.010159 5.009250 5.125830 6.477159 7.636184 30 H 5.887183 7.130939 7.469679 8.870871 9.960151 16 17 18 19 20 16 C 0.000000 17 C 1.398745 0.000000 18 C 2.412145 1.395427 0.000000 19 C 2.779962 2.415992 1.393055 0.000000 20 H 3.867688 3.399298 2.150166 1.087729 0.000000 21 H 3.400688 2.157131 1.086884 2.150317 2.470329 22 H 2.160718 1.086535 2.158886 3.402610 4.298307 23 H 1.086996 2.157793 3.398748 3.866942 4.954670 24 H 2.140871 3.398896 3.875311 3.402936 4.305472 25 H 4.591207 4.814030 3.992499 2.600660 2.320054 26 H 4.121428 5.150189 5.154018 4.147718 4.638776 27 H 6.436036 7.347532 7.100254 5.873425 6.002376 28 H 6.605691 6.978318 6.186065 4.796634 4.378180 29 H 8.884114 9.155720 8.230777 6.860873 6.232617 30 H 11.254262 11.595933 10.693755 9.318436 8.689122 21 22 23 24 25 21 H 0.000000 22 H 2.491040 0.000000 23 H 4.301837 2.488896 0.000000 24 H 4.962183 4.292522 2.454989 0.000000 25 H 4.653445 5.878604 5.554612 3.837563 0.000000 26 H 6.173152 6.165979 4.589417 2.145711 3.062703 27 H 8.015291 8.402153 6.947709 4.501155 3.806963 28 H 6.799019 8.051360 7.473564 5.385268 2.209120 29 H 8.689511 10.207336 9.773537 7.689333 4.371294 30 H 11.149397 12.655931 12.097366 9.893465 6.793918 26 27 28 29 30 26 H 0.000000 27 H 2.358552 0.000000 28 H 3.807867 3.062814 0.000000 29 H 6.005359 4.641079 2.317712 0.000000 30 H 8.018070 6.175416 4.651885 2.470459 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3496735 0.1526615 0.1436445 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3135299500 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000273 0.002948 0.000045 Rot= 1.000000 -0.000170 -0.000003 -0.000115 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111057822 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006092 0.000015672 0.000007779 2 6 0.000008212 0.000037509 -0.000010505 3 6 0.000015247 0.000024986 -0.000022637 4 6 -0.000006685 -0.000034329 0.000016533 5 6 -0.000018184 -0.000019989 -0.000022001 6 6 0.000015812 -0.000006952 0.000002312 7 1 0.000005188 0.000003032 0.000000359 8 1 -0.000001072 -0.000000706 -0.000000005 9 1 0.000002553 0.000027277 0.000017276 10 6 -0.000010858 0.000309958 0.000041341 11 6 -0.000009903 -0.000605098 0.000012028 12 6 0.000010827 0.000605603 -0.000005713 13 6 -0.000035049 -0.000313593 -0.000070178 14 6 0.000017380 -0.000016840 0.000082590 15 6 0.000006905 0.000020027 -0.000066706 16 6 -0.000033405 0.000000112 0.000056856 17 6 0.000034847 0.000014861 -0.000014773 18 6 -0.000011890 -0.000005223 -0.000011500 19 6 -0.000000592 -0.000022999 0.000002749 20 1 0.000002048 0.000000808 -0.000001271 21 1 0.000000949 -0.000003925 0.000001139 22 1 -0.000001241 -0.000009175 0.000000734 23 1 -0.000004468 0.000015776 -0.000000584 24 1 -0.000002397 -0.000035391 -0.000048627 25 1 0.000004705 0.000019442 -0.000026197 26 1 0.000006666 0.000102898 0.000060691 27 1 0.000006366 -0.000073638 -0.000029039 28 1 0.000003127 -0.000024914 0.000028460 29 1 -0.000000937 -0.000020462 -0.000003802 30 1 0.000001940 -0.000004726 0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605603 RMS 0.000104873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342272 RMS 0.000050189 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.42D-05 DEPred=-5.11D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0109D-01 Trust test= 1.06D+00 RLast= 1.34D-01 DXMaxT set to 4.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00957 0.01364 0.01749 0.01834 Eigenvalues --- 0.01969 0.01990 0.02005 0.02048 0.02056 Eigenvalues --- 0.02064 0.02084 0.02095 0.02120 0.02125 Eigenvalues --- 0.02133 0.02136 0.02147 0.02159 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02454 0.02684 Eigenvalues --- 0.02930 0.15712 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16035 0.16162 Eigenvalues --- 0.21321 0.21875 0.21980 0.22000 0.22000 Eigenvalues --- 0.22001 0.22004 0.22559 0.23470 0.23745 Eigenvalues --- 0.24928 0.26992 0.34789 0.34877 0.34970 Eigenvalues --- 0.35028 0.35072 0.35074 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35269 Eigenvalues --- 0.35359 0.36577 0.37042 0.39438 0.41069 Eigenvalues --- 0.41138 0.41620 0.42300 0.44783 0.45075 Eigenvalues --- 0.45271 0.45307 0.46357 0.46455 0.47023 Eigenvalues --- 0.47043 0.54136 0.543941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16978744D-06 EMin= 1.13642478D-03 Quartic linear search produced a step of 0.08197. Iteration 1 RMS(Cart)= 0.00664004 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00001 0.00000 -0.00002 -0.00001 2.63252 R2 2.63691 0.00001 0.00000 0.00003 0.00003 2.63694 R3 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.66189 0.00000 -0.00001 0.00001 0.00000 2.66189 R5 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.66487 -0.00002 -0.00001 -0.00004 -0.00005 2.66481 R7 2.76431 0.00001 0.00000 0.00004 0.00004 2.76434 R8 2.62801 0.00001 0.00000 0.00004 0.00004 2.62805 R9 2.05221 0.00001 0.00000 0.00002 0.00002 2.05223 R10 2.64326 -0.00001 0.00000 -0.00003 -0.00003 2.64323 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55765 -0.00002 0.00000 -0.00004 -0.00004 2.55761 R14 2.05903 0.00001 0.00001 0.00001 0.00002 2.05905 R15 2.74958 -0.00004 0.00000 -0.00009 -0.00009 2.74949 R16 2.05710 0.00002 0.00001 0.00006 0.00007 2.05717 R17 2.55771 -0.00003 -0.00001 -0.00005 -0.00006 2.55765 R18 2.05710 0.00004 0.00000 0.00012 0.00012 2.05722 R19 2.76416 0.00000 -0.00001 0.00000 -0.00001 2.76415 R20 2.05916 0.00001 0.00000 0.00002 0.00002 2.05918 R21 2.66497 -0.00006 0.00000 -0.00016 -0.00016 2.66481 R22 2.66188 -0.00001 -0.00001 -0.00002 -0.00004 2.66185 R23 2.62800 0.00004 0.00001 0.00009 0.00009 2.62810 R24 2.05223 0.00001 0.00000 0.00004 0.00005 2.05228 R25 2.64324 -0.00002 -0.00001 -0.00004 -0.00005 2.64320 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63698 0.00002 0.00000 0.00006 0.00006 2.63704 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 -0.00001 2.05550 A1 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A2 2.08977 0.00000 0.00000 -0.00001 -0.00001 2.08976 A3 2.09743 0.00000 0.00000 0.00002 0.00001 2.09744 A4 2.11889 0.00000 -0.00001 -0.00001 -0.00002 2.11887 A5 2.08847 0.00000 0.00000 -0.00001 -0.00001 2.08846 A6 2.07582 0.00000 0.00001 0.00002 0.00003 2.07585 A7 2.05330 0.00000 0.00001 0.00002 0.00003 2.05333 A8 2.07138 0.00003 0.00003 0.00013 0.00016 2.07154 A9 2.15850 -0.00004 -0.00004 -0.00015 -0.00019 2.15831 A10 2.11128 0.00000 0.00000 -0.00001 -0.00001 2.11127 A11 2.09281 -0.00002 -0.00002 -0.00010 -0.00012 2.09269 A12 2.07908 0.00002 0.00002 0.00011 0.00013 2.07921 A13 2.10349 0.00000 -0.00001 0.00000 -0.00001 2.10348 A14 2.08620 0.00000 0.00000 0.00001 0.00001 2.08621 A15 2.09350 0.00000 0.00000 -0.00001 0.00000 2.09349 A16 2.08342 0.00000 0.00001 0.00000 0.00001 2.08342 A17 2.10078 0.00000 -0.00001 0.00003 0.00002 2.10080 A18 2.09898 0.00000 0.00000 -0.00003 -0.00003 2.09895 A19 2.22133 -0.00004 -0.00001 -0.00018 -0.00019 2.22114 A20 1.99522 0.00005 0.00006 0.00027 0.00032 1.99554 A21 2.06657 -0.00001 -0.00005 -0.00009 -0.00014 2.06643 A22 2.21880 -0.00010 -0.00012 -0.00044 -0.00057 2.21823 A23 2.06692 0.00002 0.00009 0.00004 0.00013 2.06705 A24 1.99744 0.00007 0.00006 0.00040 0.00046 1.99790 A25 2.21853 -0.00007 -0.00014 -0.00031 -0.00046 2.21807 A26 1.99754 0.00009 0.00007 0.00053 0.00059 1.99813 A27 2.06708 -0.00002 0.00011 -0.00022 -0.00011 2.06697 A28 2.22127 -0.00015 0.00004 -0.00075 -0.00072 2.22056 A29 2.06612 0.00005 -0.00008 0.00022 0.00013 2.06626 A30 1.99567 0.00010 0.00004 0.00053 0.00056 1.99624 A31 2.15830 -0.00013 0.00000 -0.00058 -0.00058 2.15772 A32 2.07158 0.00009 -0.00001 0.00039 0.00038 2.07196 A33 2.05330 0.00004 0.00001 0.00019 0.00020 2.05350 A34 2.11127 -0.00001 -0.00001 -0.00007 -0.00007 2.11119 A35 2.09284 -0.00004 0.00000 -0.00031 -0.00031 2.09253 A36 2.07905 0.00006 0.00001 0.00037 0.00039 2.07943 A37 2.10346 -0.00001 0.00000 -0.00006 -0.00006 2.10340 A38 2.08623 0.00001 0.00000 0.00003 0.00003 2.08626 A39 2.09348 0.00001 0.00000 0.00003 0.00003 2.09351 A40 2.08345 0.00001 0.00000 0.00007 0.00007 2.08353 A41 2.09891 0.00000 0.00000 -0.00002 -0.00003 2.09888 A42 2.10082 -0.00001 0.00000 -0.00005 -0.00005 2.10077 A43 2.09597 0.00000 0.00000 -0.00001 -0.00002 2.09595 A44 2.09745 0.00000 0.00000 0.00000 -0.00001 2.09744 A45 2.08977 0.00000 0.00001 0.00002 0.00002 2.08979 A46 2.11889 -0.00002 0.00000 -0.00012 -0.00013 2.11877 A47 2.07591 0.00001 0.00000 0.00005 0.00005 2.07596 A48 2.08838 0.00001 0.00001 0.00007 0.00008 2.08846 D1 0.00029 0.00001 0.00003 0.00050 0.00053 0.00082 D2 3.13968 0.00001 -0.00008 0.00073 0.00065 3.14033 D3 -3.14088 0.00000 0.00003 0.00008 0.00011 -3.14077 D4 -0.00148 0.00001 -0.00008 0.00031 0.00023 -0.00125 D5 0.00176 0.00000 0.00007 -0.00025 -0.00018 0.00158 D6 3.14114 0.00000 -0.00003 -0.00016 -0.00019 3.14095 D7 -3.14026 0.00000 0.00007 0.00017 0.00024 -3.14003 D8 -0.00088 0.00000 -0.00004 0.00026 0.00023 -0.00066 D9 -0.00357 0.00000 -0.00017 -0.00029 -0.00046 -0.00403 D10 3.13870 0.00000 -0.00013 0.00014 0.00001 3.13871 D11 3.14020 -0.00001 -0.00007 -0.00051 -0.00058 3.13962 D12 -0.00071 0.00000 -0.00003 -0.00008 -0.00011 -0.00082 D13 0.00491 -0.00001 0.00023 -0.00017 0.00006 0.00497 D14 -3.13166 -0.00001 0.00047 -0.00042 0.00005 -3.13161 D15 -3.13740 -0.00001 0.00018 -0.00062 -0.00043 -3.13783 D16 0.00922 -0.00001 0.00042 -0.00087 -0.00044 0.00877 D17 -3.09167 0.00003 0.00238 0.00223 0.00460 -3.08707 D18 0.03726 0.00002 0.00185 0.00181 0.00366 0.04093 D19 0.05064 0.00003 0.00242 0.00269 0.00510 0.05575 D20 -3.10360 0.00002 0.00190 0.00226 0.00416 -3.09944 D21 -0.00301 0.00001 -0.00013 0.00041 0.00027 -0.00273 D22 -3.14151 0.00000 0.00000 0.00005 0.00005 -3.14146 D23 3.13360 0.00001 -0.00037 0.00065 0.00028 3.13389 D24 -0.00490 0.00001 -0.00024 0.00030 0.00006 -0.00484 D25 -0.00041 0.00000 -0.00002 -0.00019 -0.00021 -0.00063 D26 -3.13980 -0.00001 0.00008 -0.00029 -0.00020 -3.14000 D27 3.13808 0.00000 -0.00015 0.00016 0.00001 3.13809 D28 -0.00131 0.00000 -0.00005 0.00007 0.00002 -0.00128 D29 -3.12620 -0.00008 0.00196 -0.00034 0.00162 -3.12458 D30 0.02236 0.00006 -0.00029 -0.00091 -0.00120 0.02116 D31 0.02850 -0.00007 0.00250 0.00010 0.00259 0.03109 D32 -3.10612 0.00007 0.00025 -0.00047 -0.00022 -3.10635 D33 0.12566 0.00034 0.00000 0.00000 0.00000 0.12566 D34 -3.02517 0.00021 0.00207 0.00060 0.00267 -3.02250 D35 -3.02266 0.00021 0.00217 0.00055 0.00272 -3.01994 D36 0.10968 0.00007 0.00424 0.00115 0.00539 0.11508 D37 -3.12636 -0.00010 0.00195 -0.00104 0.00091 -3.12545 D38 0.03239 -0.00009 0.00266 -0.00051 0.00216 0.03454 D39 0.02480 0.00004 -0.00019 -0.00167 -0.00186 0.02294 D40 -3.09964 0.00005 0.00052 -0.00113 -0.00061 -3.10025 D41 0.08627 0.00000 0.00392 0.00169 0.00561 0.09188 D42 -3.05687 0.00001 0.00384 0.00156 0.00539 -3.05148 D43 -3.07189 0.00000 0.00323 0.00117 0.00440 -3.06748 D44 0.06815 0.00000 0.00315 0.00104 0.00419 0.07234 D45 -3.13531 -0.00001 0.00027 -0.00044 -0.00017 -3.13547 D46 0.01407 -0.00002 0.00063 -0.00078 -0.00015 0.01392 D47 0.00782 -0.00001 0.00035 -0.00030 0.00005 0.00787 D48 -3.12598 -0.00002 0.00071 -0.00065 0.00006 -3.12592 D49 3.13627 0.00000 -0.00023 0.00013 -0.00011 3.13616 D50 -0.00201 0.00000 -0.00008 0.00012 0.00005 -0.00196 D51 -0.00678 0.00001 -0.00031 0.00000 -0.00031 -0.00709 D52 3.13812 0.00000 -0.00015 0.00000 -0.00016 3.13797 D53 -0.00384 0.00001 -0.00017 0.00033 0.00016 -0.00368 D54 -3.14147 0.00001 0.00000 0.00026 0.00027 -3.14120 D55 3.13003 0.00002 -0.00053 0.00066 0.00014 3.13016 D56 -0.00760 0.00001 -0.00035 0.00060 0.00025 -0.00735 D57 -0.00147 0.00000 -0.00006 -0.00004 -0.00010 -0.00157 D58 -3.13931 -0.00001 0.00011 -0.00031 -0.00021 -3.13952 D59 3.13615 0.00000 -0.00024 0.00003 -0.00021 3.13593 D60 -0.00170 0.00000 -0.00007 -0.00025 -0.00032 -0.00202 D61 0.00252 0.00000 0.00011 -0.00027 -0.00016 0.00236 D62 -3.13891 0.00000 0.00012 -0.00011 0.00001 -3.13890 D63 3.14036 0.00000 -0.00006 0.00001 -0.00005 3.14031 D64 -0.00106 0.00000 -0.00005 0.00016 0.00012 -0.00095 D65 0.00171 0.00000 0.00009 0.00028 0.00037 0.00208 D66 3.13997 0.00000 -0.00007 0.00029 0.00021 3.14018 D67 -3.14005 0.00000 0.00007 0.00013 0.00020 -3.13984 D68 -0.00179 0.00000 -0.00009 0.00014 0.00005 -0.00174 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.025884 0.001800 NO RMS Displacement 0.006640 0.001200 NO Predicted change in Energy=-9.028236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005930 0.172244 0.007976 2 6 0 0.012385 0.188890 1.400933 3 6 0 1.206081 0.028278 2.131325 4 6 0 2.399309 -0.155751 1.402705 5 6 0 2.393438 -0.171294 0.012099 6 6 0 1.197850 -0.007185 -0.695082 7 1 0 1.197916 -0.021509 -1.781519 8 1 0 3.326874 -0.315006 -0.526048 9 1 0 3.339381 -0.292525 1.928960 10 6 0 1.144862 0.059146 3.592546 11 6 0 2.182585 -0.017685 4.457993 12 6 0 2.115848 -0.006281 5.911384 13 6 0 1.001108 -0.052215 6.677592 14 6 0 0.929392 -0.022159 8.138251 15 6 0 2.050834 0.169506 8.971423 16 6 0 1.919930 0.181165 10.355930 17 6 0 0.666851 0.006573 10.952359 18 6 0 -0.455965 -0.178292 10.144636 19 6 0 -0.324290 -0.190864 8.757882 20 1 0 -1.203965 -0.336819 8.134973 21 1 0 -1.436292 -0.312680 10.594320 22 1 0 0.569126 0.018339 12.034429 23 1 0 2.799951 0.331171 10.976104 24 1 0 3.032723 0.317903 8.531754 25 1 0 0.034609 -0.136854 6.181511 26 1 0 3.083993 0.038770 6.407155 27 1 0 3.190372 -0.093644 4.053436 28 1 0 0.139312 0.168809 3.997605 29 1 0 -0.920650 0.330432 1.941890 30 1 0 -0.930819 0.299537 -0.528324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393071 0.000000 3 C 2.443297 1.408609 0.000000 4 C 2.789465 2.411678 1.410159 0.000000 5 C 2.412101 2.779930 2.437369 1.390706 0.000000 6 C 1.395407 2.415999 2.826642 2.422042 1.398738 7 H 2.158857 3.402610 3.913170 3.405973 2.160735 8 H 3.398715 3.866911 3.417198 2.146119 1.086994 9 H 3.875318 3.402863 2.166757 1.085996 2.140995 10 C 3.762858 2.470325 1.462828 2.532828 3.798900 11 C 4.957475 3.754739 2.523699 3.066075 4.453541 12 C 6.271671 4.980645 3.888151 4.520053 5.908118 13 C 6.747188 5.373903 4.551597 5.458032 6.810401 14 C 8.184861 6.802713 6.013506 6.895366 8.258330 15 C 9.193750 7.840152 6.893511 7.583714 8.972347 16 C 10.523480 9.155914 8.256941 8.972377 10.360660 17 C 10.965573 9.575558 8.837527 9.706887 11.077095 18 C 10.153231 8.763933 8.186465 9.196437 10.525562 19 C 8.763660 7.374433 6.804506 7.843331 9.158337 20 H 8.232319 6.863175 6.479614 7.638049 8.885369 21 H 10.695131 9.320333 8.872466 9.961036 11.254787 22 H 12.040617 10.649426 9.923571 10.789505 12.161434 23 H 11.319525 9.973699 8.992345 9.594142 10.983038 24 H 9.046408 7.745173 6.662281 7.172789 8.557600 25 H 6.181335 4.791715 4.219433 5.331899 6.605067 26 H 7.102238 5.875336 4.670051 5.054814 6.435661 27 H 5.155300 4.149121 2.765282 2.766950 4.119895 28 H 3.991860 2.599850 2.154239 3.456361 4.591407 29 H 2.150255 1.087760 2.156425 3.398415 3.867687 30 H 1.086885 2.150327 3.422522 3.876328 3.400651 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157792 2.488937 0.000000 9 H 3.398995 4.292666 2.455143 0.000000 10 C 4.288468 5.374932 4.675893 2.776167 0.000000 11 C 5.246332 6.316732 5.122349 2.794588 1.353429 12 C 6.669941 7.747490 6.557624 4.175964 2.514777 13 C 7.375436 8.461456 7.574343 5.298564 3.090401 14 C 8.837424 9.923404 8.994651 6.666066 4.551535 15 C 9.705675 10.788407 9.595050 7.174268 5.455757 16 C 11.076179 12.160594 10.983766 8.558799 6.808743 17 C 11.659547 12.744979 11.786983 9.415605 7.375508 18 C 10.966488 12.041307 11.322193 9.050692 6.748993 19 C 9.576491 10.650106 9.976861 7.750290 5.376021 20 H 9.156814 10.208098 9.774571 7.691459 5.129076 21 H 11.596665 12.656430 12.097534 9.894237 7.471643 22 H 12.745054 13.830307 12.863975 10.482912 8.461591 23 H 11.785491 12.862653 11.532332 9.084646 7.571674 24 H 9.413126 10.480712 9.084650 6.638038 5.294030 25 H 6.975491 8.048381 7.474095 5.387944 2.823795 26 H 7.348565 8.403291 6.946470 4.497689 3.417991 27 H 5.150344 6.166181 4.586862 2.138961 2.102350 28 H 4.813813 5.878362 5.555003 3.838302 1.089601 29 H 3.399360 4.298367 4.954671 4.305358 2.657932 30 H 2.157110 2.491001 4.301816 4.962196 4.620369 11 12 13 14 15 11 C 0.000000 12 C 1.454967 0.000000 13 C 2.514697 1.353451 0.000000 14 C 3.887777 2.523264 1.462727 0.000000 15 C 4.519231 3.065773 2.532340 1.410157 0.000000 16 C 5.907130 4.452808 3.798535 2.437336 1.390730 17 C 6.668945 5.245111 4.288219 2.826475 2.421996 18 C 6.271016 4.956231 3.762891 2.443189 2.789522 19 C 4.980307 3.753783 2.470528 1.408589 2.411779 20 H 5.009066 4.009333 2.658440 2.156440 3.398489 21 H 7.130063 5.885700 4.620554 3.422446 3.876382 22 H 7.746414 6.315427 5.374689 3.913008 3.405923 23 H 6.556570 5.121841 4.675471 3.417198 2.146173 24 H 4.175031 2.795012 2.775313 2.166676 1.086019 25 H 2.756541 2.102753 1.089670 2.154674 3.455811 26 H 2.148244 1.088634 2.102338 2.764545 2.767668 27 H 1.088610 2.148071 3.417717 4.669353 5.055136 28 H 2.102785 2.756792 2.823805 4.219674 5.328488 29 H 4.010241 5.009050 5.125080 6.476254 7.633476 30 H 5.887043 7.130606 7.468688 8.869802 9.957528 16 17 18 19 20 16 C 0.000000 17 C 1.398720 0.000000 18 C 2.412205 1.395460 0.000000 19 C 2.780051 2.416004 1.393048 0.000000 20 H 3.867774 3.399344 2.150205 1.087726 0.000000 21 H 3.400726 2.157156 1.086884 2.150324 2.470414 22 H 2.160681 1.086537 2.158887 3.402605 4.298342 23 H 1.086993 2.157787 3.398806 3.867028 4.954753 24 H 2.141173 3.399060 3.875376 3.402868 4.305301 25 H 4.591442 4.814696 3.993587 2.601809 2.321651 26 H 4.119241 5.148058 5.152396 4.146690 4.638211 27 H 6.435136 7.346656 7.099694 5.873169 6.002356 28 H 6.602958 6.976620 6.185533 4.796303 4.379254 29 H 8.881849 9.154977 8.231633 6.861861 6.235364 30 H 11.252011 11.595019 10.694198 9.318905 8.690930 21 22 23 24 25 21 H 0.000000 22 H 2.491022 0.000000 23 H 4.301866 2.488874 0.000000 24 H 4.962248 4.292758 2.455444 0.000000 25 H 4.654820 5.879323 5.554663 3.836552 0.000000 26 H 6.171616 6.163699 4.587099 2.143471 3.062760 27 H 8.014809 8.401174 6.946671 4.499951 3.806496 28 H 6.799339 8.049715 7.470262 5.380759 2.207677 29 H 8.691607 10.206673 9.770358 7.684766 4.370957 30 H 11.150942 12.655104 12.094276 9.889136 6.792965 26 27 28 29 30 26 H 0.000000 27 H 2.359839 0.000000 28 H 3.807097 3.062837 0.000000 29 H 6.005067 4.641010 2.318535 0.000000 30 H 8.017953 6.175057 4.652559 2.470428 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3494135 0.1526946 0.1436980 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3673429878 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000077 0.000298 -0.000041 Rot= 1.000000 -0.000015 0.000006 -0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111058798 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003077 -0.000014934 0.000003634 2 6 0.000006627 0.000025242 -0.000002161 3 6 -0.000008181 -0.000003147 -0.000007574 4 6 0.000004246 -0.000011978 0.000002584 5 6 -0.000000462 0.000012432 -0.000004972 6 6 0.000006910 0.000002813 0.000001679 7 1 0.000001319 -0.000001199 0.000000063 8 1 0.000000042 -0.000005997 0.000000201 9 1 -0.000001798 0.000002227 0.000000207 10 6 0.000014578 0.000399441 -0.000006096 11 6 -0.000008737 -0.000874710 0.000001607 12 6 0.000014112 0.000895659 -0.000015598 13 6 -0.000009390 -0.000412563 -0.000023549 14 6 -0.000017718 0.000006040 0.000043826 15 6 0.000014330 0.000005226 0.000005445 16 6 -0.000005328 -0.000005299 0.000013550 17 6 0.000013171 -0.000001427 -0.000009350 18 6 -0.000000969 0.000009568 -0.000005039 19 6 0.000005645 -0.000011712 -0.000001630 20 1 0.000001437 -0.000001910 -0.000003181 21 1 0.000001852 -0.000004001 0.000002542 22 1 -0.000002369 -0.000000610 0.000000545 23 1 -0.000003427 0.000009414 0.000002222 24 1 -0.000011976 -0.000010157 0.000008303 25 1 0.000010604 -0.000001758 0.000007306 26 1 -0.000019310 0.000003966 -0.000005715 27 1 -0.000008183 0.000007975 -0.000004853 28 1 0.000005531 -0.000015817 -0.000003630 29 1 -0.000000603 -0.000003298 -0.000000224 30 1 0.000001123 0.000000512 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895659 RMS 0.000145482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419654 RMS 0.000050162 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.77D-07 DEPred=-9.03D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.57D-02 DXMaxT set to 4.01D-01 ITU= 0 1 0 Eigenvalues --- 0.00105 0.00786 0.01559 0.01750 0.01841 Eigenvalues --- 0.01966 0.01976 0.02005 0.02027 0.02055 Eigenvalues --- 0.02065 0.02084 0.02092 0.02117 0.02125 Eigenvalues --- 0.02133 0.02136 0.02147 0.02160 0.02165 Eigenvalues --- 0.02168 0.02170 0.02194 0.02476 0.02682 Eigenvalues --- 0.02877 0.15714 0.15932 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16090 0.16129 Eigenvalues --- 0.21309 0.21869 0.21961 0.22000 0.22000 Eigenvalues --- 0.22002 0.22272 0.22993 0.23534 0.23819 Eigenvalues --- 0.25559 0.26932 0.34791 0.34888 0.35025 Eigenvalues --- 0.35057 0.35074 0.35078 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35334 Eigenvalues --- 0.35362 0.36738 0.37265 0.39549 0.41126 Eigenvalues --- 0.41196 0.41678 0.42311 0.44841 0.45098 Eigenvalues --- 0.45257 0.45315 0.46341 0.46445 0.47023 Eigenvalues --- 0.47032 0.54198 0.546421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.23117430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09418 -0.09418 Iteration 1 RMS(Cart)= 0.00321189 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63694 0.00000 0.00000 0.00000 0.00001 2.63694 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66189 0.00000 0.00000 -0.00001 -0.00001 2.66187 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66481 0.00000 -0.00001 0.00001 0.00000 2.66482 R7 2.76434 0.00001 0.00000 0.00003 0.00004 2.76438 R8 2.62805 0.00000 0.00000 0.00001 0.00001 2.62806 R9 2.05223 0.00000 0.00000 -0.00001 -0.00001 2.05223 R10 2.64323 0.00000 0.00000 -0.00001 -0.00001 2.64322 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55761 0.00002 0.00000 0.00004 0.00004 2.55765 R14 2.05905 -0.00001 0.00000 -0.00002 -0.00002 2.05903 R15 2.74949 0.00002 -0.00001 0.00007 0.00006 2.74955 R16 2.05717 -0.00001 0.00001 -0.00002 -0.00001 2.05716 R17 2.55765 0.00004 -0.00001 0.00007 0.00007 2.55772 R18 2.05722 -0.00002 0.00001 -0.00006 -0.00005 2.05717 R19 2.76415 0.00006 0.00000 0.00017 0.00016 2.76432 R20 2.05918 -0.00001 0.00000 -0.00004 -0.00004 2.05914 R21 2.66481 0.00002 -0.00002 0.00004 0.00003 2.66484 R22 2.66185 -0.00001 0.00000 -0.00003 -0.00003 2.66182 R23 2.62810 0.00001 0.00001 0.00002 0.00003 2.62813 R24 2.05228 -0.00002 0.00000 -0.00004 -0.00004 2.05224 R25 2.64320 -0.00002 0.00000 -0.00004 -0.00004 2.64316 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63704 0.00000 0.00001 0.00000 0.00001 2.63704 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63248 0.00000 0.00000 0.00000 -0.00001 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09598 0.00000 0.00000 0.00001 0.00001 2.09599 A2 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A3 2.09744 0.00000 0.00000 -0.00001 0.00000 2.09744 A4 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A5 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A6 2.07585 0.00000 0.00000 0.00001 0.00001 2.07587 A7 2.05333 0.00000 0.00000 0.00000 0.00001 2.05334 A8 2.07154 0.00001 0.00002 0.00003 0.00005 2.07159 A9 2.15831 -0.00001 -0.00002 -0.00004 -0.00006 2.15825 A10 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A11 2.09269 0.00000 -0.00001 -0.00001 -0.00003 2.09266 A12 2.07921 0.00000 0.00001 0.00001 0.00002 2.07923 A13 2.10348 0.00000 0.00000 -0.00001 -0.00001 2.10347 A14 2.08621 0.00000 0.00000 0.00001 0.00001 2.08622 A15 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A16 2.08342 0.00000 0.00000 0.00000 0.00001 2.08343 A17 2.10080 0.00000 0.00000 0.00000 0.00000 2.10080 A18 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A19 2.22114 -0.00001 -0.00002 -0.00002 -0.00004 2.22110 A20 1.99554 0.00000 0.00003 0.00003 0.00006 1.99560 A21 2.06643 0.00000 -0.00001 -0.00001 -0.00003 2.06640 A22 2.21823 0.00001 -0.00005 0.00000 -0.00005 2.21817 A23 2.06705 -0.00001 0.00001 -0.00005 -0.00004 2.06701 A24 1.99790 0.00000 0.00004 0.00006 0.00010 1.99800 A25 2.21807 0.00002 -0.00004 0.00005 0.00000 2.21807 A26 1.99813 -0.00001 0.00006 0.00001 0.00006 1.99819 A27 2.06697 -0.00002 -0.00001 -0.00005 -0.00006 2.06690 A28 2.22056 0.00001 -0.00007 0.00007 0.00000 2.22056 A29 2.06626 0.00000 0.00001 -0.00004 -0.00003 2.06623 A30 1.99624 -0.00001 0.00005 -0.00003 0.00003 1.99627 A31 2.15772 0.00002 -0.00005 0.00007 0.00001 2.15773 A32 2.07196 -0.00001 0.00004 -0.00005 -0.00002 2.07194 A33 2.05350 -0.00001 0.00002 -0.00001 0.00001 2.05351 A34 2.11119 0.00000 -0.00001 0.00001 0.00001 2.11120 A35 2.09253 0.00000 -0.00003 0.00000 -0.00003 2.09250 A36 2.07943 0.00000 0.00004 -0.00001 0.00002 2.07946 A37 2.10340 0.00000 -0.00001 -0.00002 -0.00003 2.10337 A38 2.08626 0.00001 0.00000 0.00003 0.00003 2.08629 A39 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A40 2.08353 0.00000 0.00001 0.00002 0.00002 2.08355 A41 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A42 2.10077 0.00000 0.00000 -0.00002 -0.00002 2.10074 A43 2.09595 0.00000 0.00000 0.00001 0.00001 2.09596 A44 2.09744 -0.00001 0.00000 -0.00003 -0.00003 2.09741 A45 2.08979 0.00000 0.00000 0.00002 0.00002 2.08981 A46 2.11877 0.00000 -0.00001 -0.00001 -0.00002 2.11875 A47 2.07596 0.00000 0.00000 -0.00002 -0.00002 2.07594 A48 2.08846 0.00000 0.00001 0.00003 0.00004 2.08849 D1 0.00082 0.00000 0.00005 -0.00001 0.00004 0.00086 D2 3.14033 0.00000 0.00006 -0.00005 0.00001 3.14034 D3 -3.14077 0.00000 0.00001 0.00009 0.00010 -3.14067 D4 -0.00125 0.00000 0.00002 0.00004 0.00006 -0.00119 D5 0.00158 0.00000 -0.00002 0.00004 0.00003 0.00160 D6 3.14095 0.00000 -0.00002 -0.00005 -0.00007 3.14088 D7 -3.14003 0.00000 0.00002 -0.00005 -0.00003 -3.14006 D8 -0.00066 0.00000 0.00002 -0.00015 -0.00013 -0.00079 D9 -0.00403 0.00000 -0.00004 -0.00008 -0.00012 -0.00415 D10 3.13871 0.00000 0.00000 -0.00009 -0.00009 3.13862 D11 3.13962 0.00000 -0.00005 -0.00003 -0.00008 3.13954 D12 -0.00082 0.00000 -0.00001 -0.00005 -0.00006 -0.00088 D13 0.00497 0.00000 0.00001 0.00012 0.00013 0.00510 D14 -3.13161 0.00000 0.00000 0.00025 0.00026 -3.13135 D15 -3.13783 0.00000 -0.00004 0.00014 0.00010 -3.13773 D16 0.00877 0.00000 -0.00004 0.00027 0.00023 0.00900 D17 -3.08707 0.00002 0.00043 0.00289 0.00333 -3.08374 D18 0.04093 0.00002 0.00034 0.00253 0.00288 0.04380 D19 0.05575 0.00002 0.00048 0.00287 0.00336 0.05910 D20 -3.09944 0.00001 0.00039 0.00251 0.00290 -3.09654 D21 -0.00273 0.00000 0.00003 -0.00009 -0.00007 -0.00280 D22 -3.14146 0.00000 0.00000 0.00014 0.00015 -3.14131 D23 3.13389 0.00000 0.00003 -0.00022 -0.00019 3.13370 D24 -0.00484 0.00000 0.00001 0.00002 0.00002 -0.00482 D25 -0.00063 0.00000 -0.00002 0.00001 -0.00001 -0.00064 D26 -3.14000 0.00000 -0.00002 0.00010 0.00008 -3.13992 D27 3.13809 0.00000 0.00000 -0.00023 -0.00023 3.13786 D28 -0.00128 0.00000 0.00000 -0.00013 -0.00013 -0.00142 D29 -3.12458 -0.00011 0.00015 0.00018 0.00033 -3.12425 D30 0.02116 0.00010 -0.00011 0.00011 0.00000 0.02116 D31 0.03109 -0.00010 0.00024 0.00056 0.00080 0.03190 D32 -3.10635 0.00011 -0.00002 0.00049 0.00047 -3.10588 D33 0.12566 0.00042 0.00000 0.00000 0.00000 0.12566 D34 -3.02250 0.00021 0.00025 0.00006 0.00031 -3.02219 D35 -3.01994 0.00021 0.00026 0.00007 0.00032 -3.01962 D36 0.11508 0.00000 0.00051 0.00012 0.00063 0.11571 D37 -3.12545 -0.00012 0.00009 0.00005 0.00014 -3.12531 D38 0.03454 -0.00011 0.00020 0.00034 0.00054 0.03508 D39 0.02294 0.00010 -0.00017 0.00000 -0.00018 0.02276 D40 -3.10025 0.00010 -0.00006 0.00028 0.00022 -3.10003 D41 0.09188 0.00000 0.00053 0.00167 0.00220 0.09408 D42 -3.05148 0.00000 0.00051 0.00163 0.00214 -3.04934 D43 -3.06748 -0.00001 0.00041 0.00140 0.00181 -3.06567 D44 0.07234 0.00000 0.00039 0.00136 0.00175 0.07409 D45 -3.13547 0.00000 -0.00002 0.00006 0.00004 -3.13543 D46 0.01392 0.00000 -0.00001 0.00007 0.00006 0.01398 D47 0.00787 0.00000 0.00000 0.00009 0.00010 0.00797 D48 -3.12592 -0.00001 0.00001 0.00011 0.00011 -3.12581 D49 3.13616 0.00000 -0.00001 -0.00004 -0.00005 3.13611 D50 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D51 -0.00709 0.00000 -0.00003 -0.00008 -0.00011 -0.00720 D52 3.13797 0.00000 -0.00001 -0.00003 -0.00005 3.13792 D53 -0.00368 0.00000 0.00001 -0.00006 -0.00004 -0.00372 D54 -3.14120 0.00000 0.00003 0.00011 0.00014 -3.14106 D55 3.13016 0.00000 0.00001 -0.00007 -0.00006 3.13011 D56 -0.00735 0.00001 0.00002 0.00010 0.00012 -0.00723 D57 -0.00157 0.00000 -0.00001 0.00000 -0.00001 -0.00158 D58 -3.13952 0.00000 -0.00002 0.00007 0.00005 -3.13947 D59 3.13593 0.00000 -0.00002 -0.00017 -0.00019 3.13574 D60 -0.00202 0.00000 -0.00003 -0.00010 -0.00013 -0.00215 D61 0.00236 0.00000 -0.00001 0.00002 0.00000 0.00236 D62 -3.13890 0.00000 0.00000 -0.00003 -0.00003 -3.13892 D63 3.14031 0.00000 0.00000 -0.00005 -0.00005 3.14026 D64 -0.00095 0.00000 0.00001 -0.00009 -0.00008 -0.00103 D65 0.00208 0.00000 0.00003 0.00002 0.00006 0.00214 D66 3.14018 0.00000 0.00002 -0.00002 0.00000 3.14018 D67 -3.13984 0.00000 0.00002 0.00007 0.00008 -3.13976 D68 -0.00174 0.00000 0.00000 0.00002 0.00003 -0.00172 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012820 0.001800 NO RMS Displacement 0.003212 0.001200 NO Predicted change in Energy=-1.146835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006476 0.175801 0.007831 2 6 0 0.012833 0.192405 1.400787 3 6 0 1.205971 0.028227 2.131284 4 6 0 2.398700 -0.159489 1.402783 5 6 0 2.392931 -0.174978 0.012171 6 6 0 1.197921 -0.007216 -0.695115 7 1 0 1.198039 -0.021588 -1.781552 8 1 0 3.325948 -0.321714 -0.525885 9 1 0 3.338252 -0.299309 1.929155 10 6 0 1.144794 0.059361 3.592520 11 6 0 2.182621 -0.016999 4.457917 12 6 0 2.115879 -0.005720 5.911343 13 6 0 1.001137 -0.052272 6.677571 14 6 0 0.929399 -0.022179 8.138315 15 6 0 2.050341 0.172745 8.971427 16 6 0 1.919468 0.184213 10.355952 17 6 0 0.666906 0.006225 10.952413 18 6 0 -0.455430 -0.181838 10.144754 19 6 0 -0.323788 -0.194209 8.757998 20 1 0 -1.203065 -0.342665 8.135118 21 1 0 -1.435345 -0.318905 10.594525 22 1 0 0.569159 0.017894 12.034482 23 1 0 2.799052 0.336900 10.976091 24 1 0 3.031758 0.323855 8.531677 25 1 0 0.034749 -0.137891 6.181487 26 1 0 3.083936 0.040098 6.407162 27 1 0 3.190377 -0.092733 4.053258 28 1 0 0.139307 0.169246 3.997645 29 1 0 -0.919828 0.336751 1.941648 30 1 0 -0.929821 0.305985 -0.528564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393070 0.000000 3 C 2.443281 1.408602 0.000000 4 C 2.789453 2.411679 1.410161 0.000000 5 C 2.412102 2.779944 2.437377 1.390710 0.000000 6 C 1.395410 2.416006 2.826633 2.422030 1.398730 7 H 2.158860 3.402614 3.913161 3.405964 2.160726 8 H 3.398716 3.866926 3.417208 2.146128 1.086994 9 H 3.875301 3.402847 2.166740 1.085991 2.141009 10 C 3.762888 2.470370 1.462847 2.532809 3.798902 11 C 4.957424 3.754714 2.523710 3.066078 4.453520 12 C 6.271681 4.980679 3.888178 4.520038 5.908099 13 C 6.747355 5.374110 4.551611 5.457845 6.810265 14 C 8.185094 6.802972 6.013606 6.895295 8.258298 15 C 9.193663 7.840052 6.893576 7.583937 8.972544 16 C 10.523460 9.155889 8.257031 8.972571 10.360839 17 C 10.965801 9.575804 8.837612 9.706802 11.077043 18 C 10.153742 8.764491 8.186579 9.196120 10.525324 19 C 8.764212 7.375048 6.804629 7.842980 9.158080 20 H 8.233140 6.864105 6.479741 7.637448 8.884908 21 H 10.695872 9.321131 8.872626 9.960594 11.254450 22 H 12.040843 10.649668 9.923657 10.789426 12.161386 23 H 11.319328 9.973482 8.992430 9.594525 10.983374 24 H 9.046005 7.744726 6.662276 7.173250 8.557974 25 H 6.181686 4.792147 4.219419 5.331486 6.604760 26 H 7.102156 5.875258 4.670120 5.055016 6.435810 27 H 5.155077 4.148938 2.765227 2.766988 4.119838 28 H 3.992030 2.600039 2.154289 3.456332 4.591439 29 H 2.150254 1.087760 2.156425 3.398419 3.867702 30 H 1.086885 2.150324 3.422506 3.876315 3.400648 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157788 2.488930 0.000000 9 H 3.398990 4.292667 2.455173 0.000000 10 C 4.288481 5.374945 4.675886 2.776092 0.000000 11 C 5.246281 6.316676 5.122336 2.794605 1.353450 12 C 6.669927 7.747471 6.557592 4.175908 2.514792 13 C 7.375449 8.461470 7.574109 5.298168 3.090411 14 C 8.837523 9.923504 8.994528 6.665811 4.551626 15 C 9.705721 10.788453 9.595342 7.174617 5.455778 16 C 11.076251 12.160666 10.984012 8.559068 6.808797 17 C 11.659633 12.745066 11.786830 9.415339 7.375583 18 C 10.966623 12.041445 11.321701 9.049966 6.749124 19 C 9.576633 10.650252 9.976338 7.749495 5.376169 20 H 9.156980 10.208268 9.773709 7.690216 5.129256 21 H 11.596862 12.656634 12.096836 9.893243 7.471833 22 H 12.745141 13.830396 12.863827 10.482658 8.461667 23 H 11.785546 12.862706 11.532859 9.085293 7.571706 24 H 9.413089 10.480675 9.085303 6.638943 5.293946 25 H 6.975507 8.048401 7.473595 5.387162 2.823802 26 H 7.348580 8.403299 6.946698 4.498046 3.418019 27 H 5.150168 6.165993 4.586868 2.139241 2.102337 28 H 4.813917 5.878473 5.555002 3.838156 1.089589 29 H 3.399366 4.298369 4.954685 4.305342 2.658004 30 H 2.157110 2.490998 4.301812 4.962179 4.620409 11 12 13 14 15 11 C 0.000000 12 C 1.455001 0.000000 13 C 2.514759 1.353485 0.000000 14 C 3.887920 2.523373 1.462814 0.000000 15 C 4.519433 3.065984 2.532437 1.410171 0.000000 16 C 5.907330 4.452999 3.798650 2.437364 1.390744 17 C 6.669063 5.245193 4.288287 2.826456 2.421968 18 C 6.271093 4.956251 3.762942 2.443162 2.789501 19 C 4.980380 3.753792 2.470577 1.408574 2.411783 20 H 5.009066 4.009252 2.658436 2.156415 3.398487 21 H 7.130132 5.885701 4.620613 3.422430 3.876361 22 H 7.746536 6.315516 5.374758 3.912991 3.405905 23 H 6.556815 5.122089 4.675599 3.417238 2.146205 24 H 4.175253 2.795283 2.775356 2.166653 1.085998 25 H 2.756567 2.102747 1.089649 2.154754 3.455845 26 H 2.148298 1.088610 2.102310 2.764562 2.767918 27 H 1.088603 2.148161 3.417811 4.669550 5.055546 28 H 2.102777 2.756753 2.823796 4.219720 5.328280 29 H 4.010229 5.009119 5.125467 6.476662 7.633256 30 H 5.886986 7.130627 7.468958 8.870129 9.957356 16 17 18 19 20 16 C 0.000000 17 C 1.398698 0.000000 18 C 2.412206 1.395463 0.000000 19 C 2.780082 2.416010 1.393045 0.000000 20 H 3.867805 3.399362 2.150223 1.087725 0.000000 21 H 3.400708 2.157140 1.086883 2.150335 2.470466 22 H 2.160662 1.086538 2.158876 3.402601 4.298351 23 H 1.086993 2.157766 3.398803 3.867059 4.954783 24 H 2.141184 3.399025 3.875335 3.402837 4.305257 25 H 4.591521 4.814781 3.993707 2.601947 2.321808 26 H 4.119429 5.148057 5.152278 4.146555 4.637966 27 H 6.435516 7.346839 7.099731 5.873179 6.002199 28 H 6.602822 6.976656 6.185784 4.796615 4.379806 29 H 8.881744 9.155373 8.232591 6.862930 6.237059 30 H 11.251931 11.595353 10.694986 9.319748 8.692226 21 22 23 24 25 21 H 0.000000 22 H 2.490973 0.000000 23 H 4.301835 2.488851 0.000000 24 H 4.962206 4.292744 2.455501 0.000000 25 H 4.654981 5.879406 5.554730 3.836491 0.000000 26 H 6.171450 6.163711 4.587414 2.144016 3.062703 27 H 8.014776 8.401367 6.947182 4.500550 3.806493 28 H 6.799754 8.049748 7.470011 5.380300 2.207812 29 H 8.692982 10.207059 9.769915 7.683989 4.371812 30 H 11.152092 12.655436 12.093905 9.888498 6.793542 26 27 28 29 30 26 H 0.000000 27 H 2.360050 0.000000 28 H 3.807006 3.062802 0.000000 29 H 6.004910 4.640812 2.318825 0.000000 30 H 8.017807 6.174795 4.652773 2.470423 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3493983 0.1526846 0.1437013 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3606126924 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000024 0.000068 0.000005 Rot= 1.000000 -0.000003 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111058980 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002028 -0.000007100 0.000000672 2 6 0.000001003 0.000013196 -0.000001109 3 6 0.000001812 0.000003241 0.000001732 4 6 0.000001175 -0.000002774 0.000003261 5 6 -0.000000002 0.000004525 -0.000000721 6 6 0.000003102 0.000003048 -0.000000129 7 1 0.000000775 -0.000000793 0.000000088 8 1 0.000000942 -0.000001322 0.000000619 9 1 0.000000737 -0.000005837 0.000003034 10 6 0.000037385 0.000419139 -0.000000646 11 6 -0.000040281 -0.000921464 0.000005804 12 6 -0.000023166 0.000940877 -0.000007041 13 6 0.000031342 -0.000432962 -0.000001277 14 6 0.000001594 0.000011830 0.000003322 15 6 -0.000000656 -0.000008232 -0.000001239 16 6 -0.000000351 0.000002944 -0.000002026 17 6 -0.000000378 -0.000003037 -0.000000303 18 6 -0.000002243 0.000005391 -0.000001027 19 6 -0.000000111 -0.000007187 -0.000002826 20 1 -0.000000572 -0.000002036 -0.000000107 21 1 0.000000023 -0.000002206 0.000000381 22 1 -0.000002017 -0.000000627 0.000000202 23 1 -0.000001351 0.000004209 -0.000000536 24 1 0.000000853 -0.000001291 0.000001043 25 1 -0.000003447 -0.000004426 0.000005427 26 1 -0.000000349 -0.000003410 -0.000001649 27 1 -0.000000122 0.000015323 -0.000000504 28 1 -0.000003625 -0.000013783 -0.000004127 29 1 -0.000000477 -0.000002632 -0.000000099 30 1 0.000000432 -0.000002605 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940877 RMS 0.000152876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000434359 RMS 0.000051307 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-07 DEPred=-1.15D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.58D-03 DXMaxT set to 4.01D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00099 0.00323 0.01482 0.01753 0.01839 Eigenvalues --- 0.01958 0.02002 0.02012 0.02050 0.02062 Eigenvalues --- 0.02083 0.02087 0.02114 0.02125 0.02130 Eigenvalues --- 0.02133 0.02147 0.02147 0.02165 0.02167 Eigenvalues --- 0.02169 0.02180 0.02241 0.02520 0.02676 Eigenvalues --- 0.02697 0.15724 0.15913 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16045 0.16110 0.16428 Eigenvalues --- 0.21279 0.21864 0.21998 0.22000 0.22002 Eigenvalues --- 0.22114 0.22300 0.23042 0.23580 0.23871 Eigenvalues --- 0.25709 0.26858 0.34792 0.34906 0.35032 Eigenvalues --- 0.35068 0.35074 0.35083 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35217 0.35217 0.35348 Eigenvalues --- 0.35379 0.36769 0.39194 0.39716 0.41135 Eigenvalues --- 0.41347 0.42105 0.42316 0.44981 0.45217 Eigenvalues --- 0.45306 0.45375 0.46405 0.46473 0.47024 Eigenvalues --- 0.47098 0.54228 0.569401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.42424873D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32237 -1.26721 -0.05515 Iteration 1 RMS(Cart)= 0.00555963 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 -0.00001 0.00000 0.00000 2.63252 R2 2.63694 0.00000 0.00001 0.00000 0.00001 2.63696 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66187 0.00000 -0.00002 -0.00001 -0.00003 2.66184 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66482 0.00000 0.00000 -0.00001 0.00000 2.66481 R7 2.76438 -0.00001 0.00005 -0.00002 0.00003 2.76441 R8 2.62806 0.00000 0.00001 0.00000 0.00002 2.62808 R9 2.05223 0.00000 -0.00001 0.00001 0.00000 2.05222 R10 2.64322 0.00000 -0.00002 0.00000 -0.00002 2.64320 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55765 0.00000 0.00005 -0.00001 0.00004 2.55769 R14 2.05903 0.00000 -0.00003 0.00001 -0.00002 2.05900 R15 2.74955 0.00000 0.00008 -0.00002 0.00006 2.74961 R16 2.05716 0.00000 -0.00001 0.00000 -0.00002 2.05715 R17 2.55772 -0.00001 0.00008 -0.00004 0.00004 2.55776 R18 2.05717 0.00000 -0.00005 0.00002 -0.00004 2.05714 R19 2.76432 0.00000 0.00022 -0.00004 0.00018 2.76450 R20 2.05914 0.00000 -0.00005 0.00001 -0.00004 2.05909 R21 2.66484 0.00000 0.00003 -0.00004 -0.00001 2.66482 R22 2.66182 0.00000 -0.00004 0.00000 -0.00004 2.66178 R23 2.62813 0.00000 0.00004 0.00000 0.00004 2.62817 R24 2.05224 0.00000 -0.00005 0.00001 -0.00004 2.05220 R25 2.64316 0.00000 -0.00006 0.00001 -0.00005 2.64311 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63704 0.00000 0.00001 0.00000 0.00002 2.63706 R28 2.05326 0.00000 0.00000 0.00000 0.00001 2.05327 R29 2.63247 0.00000 -0.00001 0.00000 -0.00001 2.63246 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09599 0.00000 0.00001 0.00000 0.00001 2.09600 A2 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A3 2.09744 0.00000 -0.00001 0.00000 -0.00001 2.09743 A4 2.11886 0.00000 -0.00002 -0.00002 -0.00004 2.11882 A5 2.08846 0.00000 0.00000 0.00001 0.00001 2.08847 A6 2.07587 0.00000 0.00002 0.00002 0.00003 2.07590 A7 2.05334 0.00000 0.00001 0.00003 0.00004 2.05338 A8 2.07159 0.00000 0.00007 0.00005 0.00012 2.07172 A9 2.15825 -0.00001 -0.00008 -0.00008 -0.00017 2.15809 A10 2.11127 0.00000 0.00000 -0.00001 -0.00001 2.11127 A11 2.09266 0.00000 -0.00004 -0.00002 -0.00006 2.09260 A12 2.07923 0.00000 0.00004 0.00003 0.00007 2.07931 A13 2.10347 0.00000 -0.00002 -0.00001 -0.00002 2.10344 A14 2.08622 0.00000 0.00001 0.00000 0.00001 2.08623 A15 2.09350 0.00000 0.00001 0.00001 0.00001 2.09351 A16 2.08343 0.00000 0.00001 0.00001 0.00002 2.08345 A17 2.10080 0.00000 0.00000 -0.00001 -0.00002 2.10079 A18 2.09895 0.00000 -0.00001 0.00001 0.00000 2.09895 A19 2.22110 -0.00001 -0.00006 -0.00010 -0.00017 2.22093 A20 1.99560 0.00000 0.00010 0.00005 0.00016 1.99576 A21 2.06640 0.00001 -0.00004 0.00004 0.00000 2.06640 A22 2.21817 0.00001 -0.00010 0.00000 -0.00010 2.21807 A23 2.06701 -0.00001 -0.00005 -0.00002 -0.00007 2.06694 A24 1.99800 -0.00001 0.00016 0.00002 0.00017 1.99817 A25 2.21807 0.00001 -0.00002 -0.00002 -0.00004 2.21803 A26 1.99819 -0.00001 0.00012 0.00001 0.00013 1.99832 A27 2.06690 -0.00001 -0.00009 0.00001 -0.00008 2.06682 A28 2.22056 0.00000 -0.00004 -0.00007 -0.00011 2.22045 A29 2.06623 0.00001 -0.00003 0.00007 0.00003 2.06626 A30 1.99627 -0.00001 0.00007 0.00000 0.00007 1.99633 A31 2.15773 0.00000 -0.00002 -0.00006 -0.00008 2.15765 A32 2.07194 0.00000 0.00000 0.00001 0.00000 2.07195 A33 2.05351 0.00000 0.00002 0.00005 0.00008 2.05358 A34 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11117 A35 2.09250 0.00000 -0.00006 -0.00001 -0.00006 2.09244 A36 2.07946 0.00000 0.00005 0.00004 0.00009 2.07955 A37 2.10337 0.00000 -0.00004 0.00000 -0.00004 2.10333 A38 2.08629 0.00000 0.00004 -0.00001 0.00003 2.08633 A39 2.09351 0.00000 0.00000 0.00001 0.00001 2.09352 A40 2.08355 0.00000 0.00004 0.00002 0.00005 2.08361 A41 2.09888 0.00000 0.00000 0.00001 0.00001 2.09889 A42 2.10074 0.00000 -0.00004 -0.00003 -0.00006 2.10068 A43 2.09596 0.00000 0.00001 -0.00001 0.00000 2.09596 A44 2.09741 0.00000 -0.00004 -0.00001 -0.00005 2.09736 A45 2.08981 0.00000 0.00003 0.00002 0.00005 2.08987 A46 2.11875 0.00000 -0.00003 -0.00002 -0.00005 2.11869 A47 2.07594 0.00000 -0.00002 0.00001 -0.00001 2.07593 A48 2.08849 0.00000 0.00005 0.00001 0.00006 2.08856 D1 0.00086 0.00000 0.00009 0.00013 0.00021 0.00107 D2 3.14034 0.00000 0.00004 -0.00001 0.00004 3.14037 D3 -3.14067 0.00000 0.00014 0.00009 0.00023 -3.14043 D4 -0.00119 0.00000 0.00010 -0.00004 0.00006 -0.00113 D5 0.00160 0.00000 0.00002 0.00006 0.00009 0.00169 D6 3.14088 0.00000 -0.00011 -0.00011 -0.00022 3.14066 D7 -3.14006 0.00000 -0.00003 0.00010 0.00007 -3.13999 D8 -0.00079 0.00000 -0.00016 -0.00008 -0.00024 -0.00102 D9 -0.00415 0.00000 -0.00018 -0.00027 -0.00045 -0.00460 D10 3.13862 0.00000 -0.00012 -0.00014 -0.00027 3.13835 D11 3.13954 0.00000 -0.00014 -0.00013 -0.00027 3.13927 D12 -0.00088 0.00000 -0.00008 -0.00001 -0.00009 -0.00097 D13 0.00510 0.00000 0.00017 0.00023 0.00040 0.00550 D14 -3.13135 0.00000 0.00034 0.00052 0.00086 -3.13050 D15 -3.13773 0.00000 0.00011 0.00010 0.00021 -3.13752 D16 0.00900 0.00001 0.00028 0.00039 0.00066 0.00967 D17 -3.08374 0.00002 0.00466 0.00316 0.00781 -3.07593 D18 0.04380 0.00001 0.00401 0.00289 0.00690 0.05070 D19 0.05910 0.00002 0.00472 0.00329 0.00801 0.06711 D20 -3.09654 0.00001 0.00407 0.00302 0.00709 -3.08945 D21 -0.00280 0.00000 -0.00007 -0.00005 -0.00012 -0.00292 D22 -3.14131 0.00000 0.00020 0.00007 0.00027 -3.14104 D23 3.13370 0.00000 -0.00024 -0.00034 -0.00057 3.13313 D24 -0.00482 0.00000 0.00004 -0.00022 -0.00018 -0.00500 D25 -0.00064 0.00000 -0.00003 -0.00010 -0.00013 -0.00077 D26 -3.13992 0.00000 0.00010 0.00007 0.00017 -3.13975 D27 3.13786 0.00000 -0.00030 -0.00022 -0.00052 3.13733 D28 -0.00142 0.00000 -0.00017 -0.00005 -0.00022 -0.00164 D29 -3.12425 -0.00012 0.00053 -0.00008 0.00045 -3.12380 D30 0.02116 0.00011 -0.00007 0.00040 0.00034 0.02150 D31 0.03190 -0.00011 0.00120 0.00019 0.00140 0.03329 D32 -3.10588 0.00012 0.00061 0.00068 0.00128 -3.10460 D33 0.12566 0.00043 0.00000 0.00000 0.00000 0.12566 D34 -3.02219 0.00022 0.00055 -0.00007 0.00048 -3.02171 D35 -3.01962 0.00021 0.00058 -0.00047 0.00011 -3.01951 D36 0.11571 0.00000 0.00113 -0.00054 0.00059 0.11630 D37 -3.12531 -0.00012 0.00023 -0.00004 0.00020 -3.12512 D38 0.03508 -0.00012 0.00084 -0.00034 0.00050 0.03558 D39 0.02276 0.00011 -0.00034 0.00004 -0.00030 0.02246 D40 -3.10003 0.00011 0.00026 -0.00026 0.00000 -3.10003 D41 0.09408 -0.00001 0.00322 -0.00195 0.00127 0.09535 D42 -3.04934 -0.00001 0.00313 -0.00183 0.00130 -3.04804 D43 -3.06567 -0.00001 0.00264 -0.00166 0.00098 -3.06469 D44 0.07409 -0.00001 0.00255 -0.00154 0.00101 0.07510 D45 -3.13543 0.00000 0.00004 -0.00013 -0.00009 -3.13552 D46 0.01398 0.00000 0.00007 -0.00030 -0.00023 0.01374 D47 0.00797 0.00000 0.00013 -0.00024 -0.00011 0.00786 D48 -3.12581 0.00000 0.00015 -0.00041 -0.00026 -3.12607 D49 3.13611 0.00000 -0.00007 0.00012 0.00005 3.13616 D50 -0.00196 0.00000 0.00001 0.00003 0.00004 -0.00192 D51 -0.00720 0.00000 -0.00016 0.00023 0.00007 -0.00713 D52 3.13792 0.00000 -0.00007 0.00013 0.00006 3.13798 D53 -0.00372 0.00000 -0.00005 0.00011 0.00006 -0.00366 D54 -3.14106 0.00000 0.00020 0.00002 0.00022 -3.14085 D55 3.13011 0.00000 -0.00007 0.00028 0.00021 3.13032 D56 -0.00723 0.00000 0.00018 0.00019 0.00036 -0.00687 D57 -0.00158 0.00000 -0.00002 0.00004 0.00003 -0.00155 D58 -3.13947 0.00000 0.00005 -0.00003 0.00003 -3.13945 D59 3.13574 0.00000 -0.00026 0.00014 -0.00013 3.13562 D60 -0.00215 0.00000 -0.00020 0.00007 -0.00013 -0.00228 D61 0.00236 0.00000 -0.00001 -0.00006 -0.00007 0.00230 D62 -3.13892 0.00000 -0.00003 -0.00008 -0.00012 -3.13904 D63 3.14026 0.00000 -0.00008 0.00001 -0.00006 3.14019 D64 -0.00103 0.00000 -0.00010 -0.00001 -0.00012 -0.00115 D65 0.00214 0.00000 0.00010 -0.00008 0.00002 0.00215 D66 3.14018 0.00000 0.00001 0.00001 0.00003 3.14021 D67 -3.13976 0.00000 0.00012 -0.00006 0.00007 -3.13969 D68 -0.00172 0.00000 0.00004 0.00004 0.00008 -0.00164 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.024304 0.001800 NO RMS Displacement 0.005560 0.001200 NO Predicted change in Energy=-2.399266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007636 0.182060 0.007482 2 6 0 0.013562 0.198391 1.400441 3 6 0 1.205566 0.027844 2.131300 4 6 0 2.397484 -0.166537 1.403223 5 6 0 2.392139 -0.181810 0.012597 6 6 0 1.198329 -0.007320 -0.695068 7 1 0 1.198715 -0.021703 -1.781505 8 1 0 3.324461 -0.334018 -0.525143 9 1 0 3.335929 -0.312170 1.929993 10 6 0 1.144295 0.059348 3.592541 11 6 0 2.182454 -0.014197 4.457819 12 6 0 2.115717 -0.003098 5.911278 13 6 0 1.001074 -0.052682 6.677500 14 6 0 0.929368 -0.022545 8.138340 15 6 0 2.049652 0.177169 8.971190 16 6 0 1.918935 0.188532 10.355753 17 6 0 0.667202 0.005581 10.952390 18 6 0 -0.454480 -0.187378 10.144963 19 6 0 -0.323010 -0.199594 8.758195 20 1 0 -1.201728 -0.351852 8.135444 21 1 0 -1.433714 -0.328436 10.594981 22 1 0 0.569507 0.017200 12.034468 23 1 0 2.797932 0.345164 10.975741 24 1 0 3.030351 0.331965 8.531169 25 1 0 0.034968 -0.141402 6.181462 26 1 0 3.083556 0.045825 6.407184 27 1 0 3.190317 -0.087297 4.052964 28 1 0 0.138703 0.167829 3.997753 29 1 0 -0.918505 0.347684 1.940985 30 1 0 -0.927736 0.317449 -0.529238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.443240 1.408586 0.000000 4 C 2.789443 2.411694 1.410159 0.000000 5 C 2.412112 2.779981 2.437378 1.390720 0.000000 6 C 1.395418 2.416020 2.826596 2.422013 1.398721 7 H 2.158857 3.402619 3.913125 3.405953 2.160717 8 H 3.398728 3.866961 3.417213 2.146143 1.086994 9 H 3.875287 3.402825 2.166697 1.085990 2.141061 10 C 3.762938 2.470464 1.462865 2.532710 3.798851 11 C 4.957202 3.754577 2.523642 3.065942 4.453320 12 C 6.271611 4.980693 3.888132 4.519808 5.907858 13 C 6.747679 5.374529 4.551509 5.457190 6.809748 14 C 8.185494 6.803440 6.013598 6.894773 8.257891 15 C 9.193363 7.839793 6.893394 7.583749 8.972322 16 C 10.523300 9.155772 8.256898 8.972340 10.360596 17 C 10.966184 9.576228 8.837532 9.706188 11.076533 18 C 10.154731 8.765531 8.186628 9.195224 10.524643 19 C 8.765271 7.376192 6.804705 7.842053 9.157392 20 H 8.234767 6.865854 6.479891 7.636195 8.883999 21 H 10.697347 9.322645 8.872803 9.959554 11.253688 22 H 12.041233 10.650091 9.923580 10.788820 12.160879 23 H 11.318793 9.972995 8.992245 9.594545 10.983301 24 H 9.045028 7.743780 6.661881 7.173328 8.557882 25 H 6.182508 4.793128 4.219331 5.330448 6.603997 26 H 7.101834 5.875000 4.670156 5.055237 6.435885 27 H 5.154410 4.148405 2.765011 2.766946 4.119537 28 H 3.992449 2.600504 2.154400 3.456223 4.591480 29 H 2.150256 1.087761 2.156431 3.398440 3.867739 30 H 1.086885 2.150321 3.422472 3.876305 3.400649 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157786 2.488932 0.000000 9 H 3.399002 4.292700 2.455261 0.000000 10 C 4.288468 5.374933 4.675808 2.775851 0.000000 11 C 5.246027 6.316405 5.122146 2.794494 1.353473 12 C 6.669740 7.747268 6.557293 4.175532 2.514776 13 C 7.375346 8.461371 7.573331 5.296952 3.090313 14 C 8.837515 9.923501 8.993855 6.664757 4.551614 15 C 9.705429 10.788147 9.595145 7.174428 5.455586 16 C 11.076023 12.160426 10.983737 8.558739 6.808656 17 C 11.659569 12.745012 11.786014 9.414176 7.375492 18 C 10.966789 12.041642 11.320471 9.048121 6.749162 19 C 9.576827 10.650473 9.975093 7.747570 5.376245 20 H 9.157342 10.208673 9.772025 7.687621 5.129413 21 H 11.597240 12.657061 12.095347 9.890994 7.471993 22 H 12.745082 13.830349 12.863008 10.481507 8.461577 23 H 11.785193 12.862326 11.532947 9.085543 7.571515 24 H 9.412485 10.480039 9.085528 6.639564 5.293540 25 H 6.975532 8.048446 7.472377 5.385210 2.823724 26 H 7.348394 8.403084 6.946904 4.498566 3.418060 27 H 5.149585 6.165372 4.586713 2.139807 2.102308 28 H 4.814152 5.878722 5.554952 3.837744 1.089578 29 H 3.399380 4.298372 4.954721 4.305314 2.658180 30 H 2.157111 2.490982 4.301814 4.962164 4.620497 11 12 13 14 15 11 C 0.000000 12 C 1.455033 0.000000 13 C 2.514781 1.353508 0.000000 14 C 3.887998 2.523412 1.462909 0.000000 15 C 4.519378 3.065930 2.532462 1.410163 0.000000 16 C 5.907298 4.452955 3.798711 2.437359 1.390766 17 C 6.669020 5.245101 4.288304 2.826376 2.421933 18 C 6.271126 4.956204 3.762988 2.443101 2.789500 19 C 4.980457 3.753790 2.470642 1.408552 2.411813 20 H 5.009154 4.009238 2.658465 2.156391 3.398501 21 H 7.130230 5.885693 4.620703 3.422399 3.876361 22 H 7.746496 6.315428 5.374778 3.912914 3.405890 23 H 6.556772 5.122059 4.675667 3.417248 2.146245 24 H 4.175037 2.795112 2.775249 2.166592 1.085979 25 H 2.756596 2.102771 1.089626 2.154867 3.455868 26 H 2.148398 1.088590 2.102263 2.764435 2.767731 27 H 1.088595 2.148298 3.417919 4.669730 5.055691 28 H 2.102786 2.756697 2.823712 4.219698 5.327935 29 H 4.010157 5.009269 5.126368 6.477570 7.633009 30 H 5.886766 7.130611 7.469564 8.870814 9.957041 16 17 18 19 20 16 C 0.000000 17 C 1.398672 0.000000 18 C 2.412228 1.395472 0.000000 19 C 2.780136 2.416011 1.393039 0.000000 20 H 3.867859 3.399388 2.150255 1.087725 0.000000 21 H 3.400698 2.157118 1.086883 2.150360 2.470565 22 H 2.160647 1.086542 2.158850 3.402581 4.298356 23 H 1.086993 2.157747 3.398820 3.867112 4.954836 24 H 2.141244 3.399016 3.875319 3.402811 4.305194 25 H 4.591612 4.814881 3.993872 2.602131 2.322015 26 H 4.119212 5.147745 5.151997 4.146345 4.637746 27 H 6.435654 7.346891 7.099789 5.873268 6.002224 28 H 6.602562 6.976576 6.185970 4.796872 4.380332 29 H 8.881708 9.156250 8.234492 6.865019 6.240264 30 H 11.251809 11.596072 10.696607 9.321451 8.694812 21 22 23 24 25 21 H 0.000000 22 H 2.490881 0.000000 23 H 4.301807 2.488843 0.000000 24 H 4.962190 4.292777 2.455632 0.000000 25 H 4.655230 5.879504 5.554802 3.836342 0.000000 26 H 6.171179 6.163407 4.587254 2.143832 3.062661 27 H 8.014849 8.401427 6.947362 4.500632 3.806528 28 H 6.800161 8.049663 7.469623 5.379630 2.207933 29 H 8.695644 10.207929 9.769275 7.682723 4.373781 30 H 11.154436 12.656169 12.093218 9.887246 6.794913 26 27 28 29 30 26 H 0.000000 27 H 2.360397 0.000000 28 H 3.806889 3.062757 0.000000 29 H 6.004544 4.640267 2.319554 0.000000 30 H 8.017369 6.174039 4.653314 2.470425 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3495042 0.1526749 0.1437138 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3621846689 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000083 0.000235 0.000014 Rot= 1.000000 -0.000007 -0.000003 0.000029 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111059298 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000983 0.000001982 -0.000002112 2 6 -0.000007123 -0.000003655 -0.000002922 3 6 0.000015531 0.000006117 0.000014701 4 6 -0.000002636 0.000012553 -0.000000156 5 6 0.000001027 -0.000002014 0.000005334 6 6 -0.000001634 0.000000197 -0.000002280 7 1 0.000001247 0.000001006 -0.000000001 8 1 0.000002132 0.000004954 0.000000170 9 1 0.000001453 -0.000017335 0.000003849 10 6 0.000063312 0.000448700 0.000003897 11 6 -0.000074874 -0.000976410 0.000014697 12 6 -0.000060200 0.000993604 -0.000011144 13 6 0.000074779 -0.000457381 0.000038168 14 6 0.000015970 0.000009358 -0.000061226 15 6 -0.000017941 -0.000022589 0.000012856 16 6 0.000010136 0.000011458 -0.000026706 17 6 -0.000021370 -0.000004713 0.000013707 18 6 0.000000919 -0.000000358 0.000006202 19 6 -0.000004705 0.000003300 -0.000000072 20 1 -0.000002218 -0.000001631 0.000003252 21 1 -0.000002383 0.000000444 -0.000003265 22 1 0.000000815 -0.000000158 -0.000000776 23 1 0.000001100 -0.000003607 -0.000001807 24 1 0.000011666 0.000016048 0.000004848 25 1 -0.000016764 -0.000008716 0.000001884 26 1 0.000016577 -0.000012868 -0.000008589 27 1 0.000008971 0.000018163 0.000004106 28 1 -0.000013105 -0.000008523 -0.000006921 29 1 0.000000644 -0.000001032 0.000000584 30 1 -0.000000342 -0.000006893 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993604 RMS 0.000162680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000454390 RMS 0.000054270 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.17D-07 DEPred=-2.40D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.54D-02 DXMaxT set to 4.01D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00090 0.00211 0.01277 0.01753 0.01840 Eigenvalues --- 0.01964 0.02003 0.02012 0.02053 0.02062 Eigenvalues --- 0.02083 0.02086 0.02114 0.02125 0.02129 Eigenvalues --- 0.02133 0.02147 0.02151 0.02165 0.02168 Eigenvalues --- 0.02170 0.02195 0.02348 0.02479 0.02692 Eigenvalues --- 0.02757 0.15726 0.15915 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16046 0.16117 0.16744 Eigenvalues --- 0.21244 0.21881 0.21999 0.22000 0.22002 Eigenvalues --- 0.22199 0.22303 0.23137 0.23672 0.24004 Eigenvalues --- 0.26311 0.27179 0.34792 0.34926 0.35029 Eigenvalues --- 0.35068 0.35074 0.35085 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35349 Eigenvalues --- 0.35383 0.36771 0.39269 0.40495 0.41133 Eigenvalues --- 0.41360 0.42272 0.42424 0.44988 0.45232 Eigenvalues --- 0.45313 0.45560 0.46417 0.46657 0.47024 Eigenvalues --- 0.47301 0.54229 0.586271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.27182674D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.44223 -2.83895 1.16263 0.23409 Iteration 1 RMS(Cart)= 0.00329938 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63696 0.00000 0.00001 0.00001 0.00001 2.63697 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66184 0.00001 -0.00002 0.00002 0.00000 2.66184 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66481 -0.00001 0.00000 -0.00002 -0.00002 2.66480 R7 2.76441 -0.00002 -0.00001 -0.00001 -0.00002 2.76439 R8 2.62808 0.00000 0.00001 0.00000 0.00001 2.62809 R9 2.05222 0.00000 0.00000 0.00001 0.00001 2.05224 R10 2.64320 0.00001 0.00000 0.00000 0.00000 2.64320 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55769 -0.00003 0.00001 -0.00004 -0.00003 2.55766 R14 2.05900 0.00001 0.00000 0.00002 0.00002 2.05902 R15 2.74961 -0.00003 0.00002 -0.00008 -0.00006 2.74956 R16 2.05715 0.00001 -0.00002 0.00004 0.00001 2.05716 R17 2.55776 -0.00004 -0.00001 -0.00003 -0.00005 2.55771 R18 2.05714 0.00001 -0.00002 0.00003 0.00001 2.05715 R19 2.76450 -0.00005 0.00003 -0.00007 -0.00004 2.76446 R20 2.05909 0.00001 -0.00001 0.00004 0.00003 2.05912 R21 2.66482 0.00000 -0.00002 0.00002 0.00000 2.66482 R22 2.66178 0.00001 -0.00001 0.00003 0.00002 2.66179 R23 2.62817 -0.00001 0.00000 -0.00002 -0.00002 2.62815 R24 2.05220 0.00001 -0.00001 0.00002 0.00001 2.05221 R25 2.64311 0.00002 0.00000 0.00002 0.00002 2.64312 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63706 -0.00001 0.00000 -0.00001 -0.00001 2.63705 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63246 0.00000 -0.00001 0.00001 0.00001 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09600 0.00000 0.00001 -0.00001 0.00000 2.09600 A2 2.08976 0.00000 0.00000 0.00000 0.00001 2.08976 A3 2.09743 0.00000 -0.00001 0.00001 0.00000 2.09742 A4 2.11882 0.00000 -0.00003 0.00001 -0.00003 2.11879 A5 2.08847 0.00000 0.00001 0.00000 0.00001 2.08848 A6 2.07590 0.00000 0.00002 -0.00001 0.00001 2.07591 A7 2.05338 0.00000 0.00004 -0.00001 0.00004 2.05342 A8 2.07172 0.00000 0.00007 0.00001 0.00009 2.07181 A9 2.15809 0.00000 -0.00012 -0.00001 -0.00013 2.15796 A10 2.11127 0.00000 -0.00002 0.00000 -0.00001 2.11125 A11 2.09260 0.00000 -0.00003 -0.00003 -0.00006 2.09254 A12 2.07931 0.00000 0.00004 0.00003 0.00007 2.07937 A13 2.10344 0.00000 -0.00002 0.00001 -0.00001 2.10343 A14 2.08623 0.00000 0.00000 0.00001 0.00001 2.08624 A15 2.09351 0.00000 0.00001 -0.00001 0.00000 2.09351 A16 2.08345 0.00000 0.00001 0.00000 0.00001 2.08346 A17 2.10079 0.00000 -0.00003 0.00001 -0.00001 2.10077 A18 2.09895 0.00000 0.00001 -0.00001 0.00000 2.09895 A19 2.22093 -0.00001 -0.00014 -0.00007 -0.00021 2.22072 A20 1.99576 -0.00001 0.00006 0.00001 0.00008 1.99583 A21 2.06640 0.00002 0.00007 0.00005 0.00013 2.06653 A22 2.21807 0.00002 0.00006 0.00002 0.00008 2.21816 A23 2.06694 -0.00001 -0.00007 -0.00002 -0.00009 2.06685 A24 1.99817 -0.00002 0.00000 0.00000 0.00000 1.99817 A25 2.21803 0.00001 0.00004 -0.00006 -0.00001 2.21801 A26 1.99832 -0.00002 -0.00004 -0.00004 -0.00008 1.99824 A27 2.06682 0.00001 0.00000 0.00010 0.00010 2.06692 A28 2.22045 0.00002 0.00001 0.00013 0.00014 2.22059 A29 2.06626 0.00000 0.00006 -0.00008 -0.00002 2.06624 A30 1.99633 -0.00002 -0.00007 -0.00005 -0.00012 1.99622 A31 2.15765 0.00002 0.00001 0.00011 0.00011 2.15777 A32 2.07195 -0.00001 -0.00006 -0.00003 -0.00009 2.07186 A33 2.05358 -0.00001 0.00005 -0.00008 -0.00003 2.05356 A34 2.11117 0.00000 -0.00003 0.00003 0.00000 2.11118 A35 2.09244 0.00001 0.00002 0.00004 0.00007 2.09250 A36 2.07955 -0.00001 0.00001 -0.00008 -0.00007 2.07948 A37 2.10333 0.00001 -0.00001 0.00003 0.00002 2.10335 A38 2.08633 -0.00001 0.00000 -0.00002 -0.00002 2.08631 A39 2.09352 0.00000 0.00001 -0.00001 -0.00001 2.09351 A40 2.08361 -0.00001 0.00002 -0.00004 -0.00002 2.08359 A41 2.09889 0.00000 0.00002 -0.00001 0.00001 2.09890 A42 2.10068 0.00001 -0.00004 0.00005 0.00001 2.10069 A43 2.09596 0.00000 -0.00001 0.00000 -0.00001 2.09595 A44 2.09736 0.00000 -0.00002 0.00002 0.00000 2.09736 A45 2.08987 0.00000 0.00004 -0.00003 0.00001 2.08987 A46 2.11869 0.00001 -0.00002 0.00005 0.00003 2.11872 A47 2.07593 0.00000 0.00000 -0.00001 0.00000 2.07593 A48 2.08856 -0.00001 0.00002 -0.00004 -0.00002 2.08853 D1 0.00107 0.00000 0.00012 0.00011 0.00023 0.00130 D2 3.14037 0.00000 -0.00011 0.00004 -0.00007 3.14030 D3 -3.14043 0.00000 0.00017 -0.00001 0.00015 -3.14028 D4 -0.00113 0.00000 -0.00006 -0.00009 -0.00015 -0.00128 D5 0.00169 0.00000 0.00013 0.00007 0.00020 0.00189 D6 3.14066 0.00000 -0.00017 0.00005 -0.00011 3.14054 D7 -3.13999 0.00000 0.00008 0.00019 0.00028 -3.13972 D8 -0.00102 0.00000 -0.00021 0.00018 -0.00004 -0.00106 D9 -0.00460 0.00000 -0.00037 -0.00026 -0.00063 -0.00523 D10 3.13835 0.00000 -0.00025 -0.00017 -0.00042 3.13793 D11 3.13927 0.00000 -0.00015 -0.00019 -0.00033 3.13894 D12 -0.00097 0.00000 -0.00003 -0.00009 -0.00012 -0.00109 D13 0.00550 0.00000 0.00038 0.00024 0.00062 0.00613 D14 -3.13050 0.00001 0.00087 0.00049 0.00135 -3.12914 D15 -3.13752 0.00000 0.00026 0.00014 0.00040 -3.13712 D16 0.00967 0.00001 0.00074 0.00039 0.00113 0.01080 D17 -3.07593 0.00001 0.00554 0.00128 0.00682 -3.06910 D18 0.05070 0.00001 0.00507 0.00108 0.00615 0.05686 D19 0.06711 0.00001 0.00567 0.00138 0.00705 0.07416 D20 -3.08945 0.00001 0.00520 0.00118 0.00638 -3.08307 D21 -0.00292 0.00000 -0.00014 -0.00007 -0.00021 -0.00313 D22 -3.14104 0.00000 0.00017 -0.00011 0.00006 -3.14098 D23 3.13313 -0.00001 -0.00062 -0.00032 -0.00094 3.13218 D24 -0.00500 -0.00001 -0.00031 -0.00036 -0.00067 -0.00566 D25 -0.00077 0.00000 -0.00012 -0.00009 -0.00021 -0.00098 D26 -3.13975 0.00000 0.00018 -0.00007 0.00011 -3.13964 D27 3.13733 0.00000 -0.00044 -0.00004 -0.00048 3.13685 D28 -0.00164 0.00000 -0.00014 -0.00003 -0.00017 -0.00181 D29 -3.12380 -0.00012 -0.00019 -0.00006 -0.00026 -3.12406 D30 0.02150 0.00012 0.00077 -0.00022 0.00054 0.02204 D31 0.03329 -0.00012 0.00029 0.00015 0.00043 0.03373 D32 -3.10460 0.00012 0.00125 -0.00001 0.00123 -3.10336 D33 0.12566 0.00045 0.00000 0.00000 0.00000 0.12566 D34 -3.02171 0.00022 -0.00036 0.00019 -0.00017 -3.02189 D35 -3.01951 0.00022 -0.00093 0.00016 -0.00077 -3.02028 D36 0.11630 -0.00001 -0.00129 0.00035 -0.00095 0.11535 D37 -3.12512 -0.00012 -0.00012 -0.00002 -0.00015 -3.12526 D38 0.03558 -0.00012 -0.00054 0.00009 -0.00045 0.03513 D39 0.02246 0.00012 0.00025 -0.00022 0.00003 0.02249 D40 -3.10003 0.00012 -0.00017 -0.00011 -0.00027 -3.10030 D41 0.09535 -0.00001 -0.00255 -0.00002 -0.00257 0.09278 D42 -3.04804 -0.00001 -0.00238 -0.00017 -0.00256 -3.05059 D43 -3.06469 -0.00001 -0.00215 -0.00013 -0.00228 -3.06697 D44 0.07510 -0.00001 -0.00198 -0.00028 -0.00226 0.07284 D45 -3.13552 0.00000 -0.00014 0.00002 -0.00012 -3.13564 D46 0.01374 0.00001 -0.00038 0.00019 -0.00019 0.01355 D47 0.00786 0.00000 -0.00031 0.00017 -0.00014 0.00772 D48 -3.12607 0.00000 -0.00055 0.00034 -0.00021 -3.12628 D49 3.13616 0.00000 0.00016 -0.00003 0.00013 3.13629 D50 -0.00192 0.00000 0.00003 0.00000 0.00003 -0.00189 D51 -0.00713 0.00000 0.00032 -0.00017 0.00015 -0.00698 D52 3.13798 0.00000 0.00019 -0.00014 0.00005 3.13803 D53 -0.00366 0.00000 0.00012 -0.00005 0.00006 -0.00360 D54 -3.14085 0.00000 0.00005 -0.00013 -0.00007 -3.14092 D55 3.13032 0.00000 0.00035 -0.00022 0.00013 3.13045 D56 -0.00687 -0.00001 0.00029 -0.00029 0.00000 -0.00687 D57 -0.00155 0.00000 0.00007 -0.00006 0.00001 -0.00154 D58 -3.13945 0.00000 0.00002 -0.00005 -0.00003 -3.13948 D59 3.13562 0.00000 0.00013 0.00001 0.00014 3.13576 D60 -0.00228 0.00000 0.00008 0.00002 0.00010 -0.00218 D61 0.00230 0.00000 -0.00006 0.00006 0.00000 0.00230 D62 -3.13904 0.00000 -0.00014 0.00012 -0.00002 -3.13906 D63 3.14019 0.00000 0.00000 0.00005 0.00004 3.14024 D64 -0.00115 0.00000 -0.00008 0.00011 0.00002 -0.00112 D65 0.00215 0.00000 -0.00014 0.00006 -0.00008 0.00207 D66 3.14021 0.00000 -0.00001 0.00003 0.00002 3.14023 D67 -3.13969 0.00000 -0.00007 0.00001 -0.00006 -3.13975 D68 -0.00164 0.00000 0.00006 -0.00002 0.00004 -0.00160 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.016005 0.001800 NO RMS Displacement 0.003299 0.001200 NO Predicted change in Energy=-1.073676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008325 0.185342 0.007130 2 6 0 0.013757 0.200985 1.400102 3 6 0 1.205047 0.026944 2.131303 4 6 0 2.396606 -0.171003 1.403618 5 6 0 2.391752 -0.185598 0.012978 6 6 0 1.198750 -0.007108 -0.695053 7 1 0 1.199487 -0.021074 -1.781496 8 1 0 3.323765 -0.340666 -0.524480 9 1 0 3.334220 -0.320640 1.930759 10 6 0 1.143547 0.058412 3.592525 11 6 0 2.182096 -0.010915 4.457660 12 6 0 2.115660 0.000391 5.911101 13 6 0 1.001401 -0.053178 6.677572 14 6 0 0.929709 -0.023036 8.138390 15 6 0 2.049695 0.177999 8.971322 16 6 0 1.918835 0.189410 10.355863 17 6 0 0.667259 0.005122 10.952440 18 6 0 -0.454125 -0.189239 10.144943 19 6 0 -0.322505 -0.201515 8.758187 20 1 0 -1.201001 -0.354854 8.135392 21 1 0 -1.433235 -0.331365 10.594895 22 1 0 0.569466 0.016754 12.034510 23 1 0 2.797625 0.347007 10.975899 24 1 0 3.030314 0.333729 8.531441 25 1 0 0.035494 -0.145290 6.181733 26 1 0 3.083477 0.052971 6.406686 27 1 0 3.190192 -0.079557 4.052583 28 1 0 0.137590 0.163624 3.997719 29 1 0 -0.918069 0.352752 1.940369 30 1 0 -0.926455 0.323594 -0.529891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393070 0.000000 3 C 2.443224 1.408587 0.000000 4 C 2.789452 2.411712 1.410149 0.000000 5 C 2.412126 2.780003 2.437364 1.390725 0.000000 6 C 1.395424 2.416026 2.826568 2.422011 1.398721 7 H 2.158856 3.402621 3.913097 3.405954 2.160717 8 H 3.398741 3.866983 3.417205 2.146153 1.086995 9 H 3.875299 3.402817 2.166659 1.085997 2.141113 10 C 3.762964 2.470521 1.462854 2.532607 3.798778 11 C 4.956916 3.754365 2.523489 3.065749 4.453052 12 C 6.271518 4.980698 3.888032 4.519481 5.907510 13 C 6.748176 5.375103 4.551533 5.456653 6.809362 14 C 8.185948 6.803946 6.013601 6.894261 8.257500 15 C 9.193693 7.840214 6.893628 7.583686 8.972243 16 C 10.523608 9.156152 8.257074 8.972227 10.360480 17 C 10.966608 9.576669 8.837542 9.705754 11.076194 18 C 10.155266 8.766039 8.186453 9.194442 10.524056 19 C 8.765849 7.376754 6.804499 7.841185 9.156753 20 H 8.235467 6.866493 6.479500 7.635008 8.883137 21 H 10.697937 9.323165 8.872503 9.958563 11.252944 22 H 12.041643 10.650511 9.923587 10.788399 12.160547 23 H 11.319020 9.973321 8.992532 9.594671 10.983353 24 H 9.045347 7.744239 6.662393 7.173716 8.558135 25 H 6.183509 4.794203 4.219420 5.329718 6.603568 26 H 7.101295 5.874604 4.669912 5.054962 6.435441 27 H 5.153652 4.147782 2.764681 2.766795 4.119121 28 H 3.992741 2.600836 2.154450 3.456080 4.591445 29 H 2.150267 1.087760 2.156438 3.398454 3.867761 30 H 1.086885 2.150326 3.422463 3.876315 3.400659 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157788 2.488932 0.000000 9 H 3.399032 4.292745 2.455343 0.000000 10 C 4.288434 5.374900 4.675719 2.775643 0.000000 11 C 5.245706 6.316066 5.121901 2.794378 1.353458 12 C 6.669486 7.746991 6.556870 4.175053 2.514789 13 C 7.375409 8.461447 7.572686 5.295829 3.090335 14 C 8.837553 9.923553 8.993204 6.663702 4.551620 15 C 9.705523 10.788215 9.594922 7.174132 5.455902 16 C 11.076095 12.160479 10.983473 8.558378 6.808889 17 C 11.659619 12.745080 11.785427 9.413264 7.375503 18 C 10.966799 12.041705 11.319540 9.046637 6.748931 19 C 9.576834 10.650537 9.974094 7.745941 5.375959 20 H 9.157319 10.208742 9.770727 7.685497 5.128873 21 H 11.597216 12.657115 12.094199 9.889186 7.471607 22 H 12.745129 13.830414 12.862431 10.480624 8.461584 23 H 11.785284 12.862373 11.532928 9.085606 7.571887 24 H 9.412703 10.480194 9.085738 6.639997 5.294202 25 H 6.975847 8.048809 7.471559 5.383597 2.823699 26 H 7.347823 8.402453 6.946492 4.498486 3.418020 27 H 5.148896 6.164641 4.586450 2.140327 2.102247 28 H 4.814283 5.878866 5.554846 3.837353 1.089588 29 H 3.399393 4.298380 4.954743 4.305289 2.658292 30 H 2.157113 2.490972 4.301819 4.962175 4.620557 11 12 13 14 15 11 C 0.000000 12 C 1.455002 0.000000 13 C 2.514723 1.353484 0.000000 14 C 3.887980 2.523459 1.462887 0.000000 15 C 4.519554 3.066081 2.532519 1.410163 0.000000 16 C 5.907473 4.453131 3.798731 2.437353 1.390758 17 C 6.669120 5.245283 4.288304 2.826403 2.421951 18 C 6.271096 4.956327 3.762942 2.443129 2.789510 19 C 4.980350 3.753840 2.470565 1.408561 2.411802 20 H 5.008927 4.009228 2.658350 2.156395 3.398491 21 H 7.130144 5.885801 4.620635 3.422425 3.876370 22 H 7.746611 6.315625 5.374779 3.912941 3.405906 23 H 6.557013 5.122245 4.675701 3.417235 2.146227 24 H 4.175397 2.795333 2.775430 2.166635 1.085983 25 H 2.756517 2.102749 1.089641 2.154779 3.455912 26 H 2.148318 1.088595 2.102305 2.764650 2.767977 27 H 1.088603 2.148278 3.417903 4.669774 5.055795 28 H 2.102859 2.756889 2.823966 4.219887 5.328516 29 H 4.009991 5.009429 5.127400 6.478500 7.633640 30 H 5.886480 7.130589 7.470348 8.871560 9.957495 16 17 18 19 20 16 C 0.000000 17 C 1.398681 0.000000 18 C 2.412219 1.395467 0.000000 19 C 2.780107 2.416004 1.393042 0.000000 20 H 3.867828 3.399373 2.150244 1.087724 0.000000 21 H 3.400694 2.157113 1.086883 2.150367 2.470555 22 H 2.160662 1.086542 2.158850 3.402579 4.298345 23 H 1.086993 2.157752 3.398812 3.867083 4.954806 24 H 2.141198 3.399007 3.875332 3.402836 4.305232 25 H 4.591552 4.814706 3.993581 2.601814 2.321556 26 H 4.119588 5.148231 5.152461 4.146689 4.638049 27 H 6.435840 7.347135 7.099995 5.873382 6.002307 28 H 6.602991 6.976662 6.185710 4.796569 4.379610 29 H 8.882299 9.157048 8.235535 6.866189 6.241719 30 H 11.252258 11.596778 10.697578 9.322493 8.696136 21 22 23 24 25 21 H 0.000000 22 H 2.490881 0.000000 23 H 4.301805 2.488858 0.000000 24 H 4.962203 4.292754 2.455544 0.000000 25 H 4.654867 5.879318 5.554795 3.836603 0.000000 26 H 6.171669 6.163924 4.587578 2.143883 3.062696 27 H 8.015069 8.401704 6.947544 4.500726 3.806536 28 H 6.799650 8.049726 7.470235 5.380652 2.208115 29 H 8.696794 10.208688 9.769709 7.683249 4.375671 30 H 11.155566 12.656859 12.093490 9.887560 6.796403 26 27 28 29 30 26 H 0.000000 27 H 2.360244 0.000000 28 H 3.807048 3.062764 0.000000 29 H 6.004184 4.639627 2.320102 0.000000 30 H 8.016788 6.173198 4.653712 2.470446 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3496727 0.1526691 0.1437181 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3642198650 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000136 0.000213 0.000040 Rot= 1.000000 -0.000003 -0.000007 0.000052 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111059543 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000136 0.000001263 0.000000403 2 6 -0.000004700 -0.000002868 -0.000004728 3 6 0.000010163 -0.000004610 0.000006700 4 6 -0.000001294 0.000009745 -0.000001800 5 6 0.000000454 -0.000001187 0.000002117 6 6 0.000000352 -0.000001627 -0.000000904 7 1 0.000001852 0.000001255 0.000000292 8 1 0.000001432 0.000003732 0.000000147 9 1 0.000000651 -0.000006809 0.000001101 10 6 0.000042307 0.000449808 -0.000000609 11 6 -0.000053478 -0.000950180 0.000010247 12 6 -0.000037375 0.000955108 -0.000005625 13 6 0.000047601 -0.000452766 0.000040429 14 6 0.000006116 0.000012264 -0.000049437 15 6 -0.000011278 -0.000012673 0.000009527 16 6 0.000006555 0.000006895 -0.000016858 17 6 -0.000015844 -0.000001733 0.000009503 18 6 0.000002002 -0.000002011 0.000003838 19 6 -0.000001857 -0.000000965 0.000004617 20 1 -0.000002122 -0.000002503 0.000001983 21 1 -0.000002768 0.000000218 -0.000004212 22 1 0.000001833 -0.000000665 -0.000001077 23 1 0.000000464 -0.000001420 -0.000001196 24 1 0.000007246 0.000009683 0.000000751 25 1 -0.000006928 -0.000004789 -0.000001617 26 1 0.000009674 0.000000016 -0.000001590 27 1 0.000003676 0.000004764 0.000001790 28 1 -0.000004997 -0.000001286 -0.000004426 29 1 0.000000502 -0.000001006 0.000000586 30 1 -0.000000102 -0.000005653 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955108 RMS 0.000157662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000449644 RMS 0.000053146 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.46D-07 DEPred=-1.07D-07 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.45D-02 DXMaxT set to 4.01D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00101 0.00149 0.01274 0.01753 0.01845 Eigenvalues --- 0.01964 0.01999 0.02005 0.02053 0.02062 Eigenvalues --- 0.02079 0.02084 0.02113 0.02124 0.02126 Eigenvalues --- 0.02133 0.02147 0.02149 0.02165 0.02168 Eigenvalues --- 0.02170 0.02199 0.02256 0.02470 0.02683 Eigenvalues --- 0.02805 0.15728 0.15923 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16023 0.16050 0.16100 0.16507 Eigenvalues --- 0.21260 0.21888 0.22000 0.22001 0.22007 Eigenvalues --- 0.22190 0.22282 0.23038 0.23700 0.23835 Eigenvalues --- 0.25774 0.27085 0.34792 0.34911 0.35029 Eigenvalues --- 0.35069 0.35074 0.35087 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35217 0.35217 0.35353 Eigenvalues --- 0.35388 0.36882 0.39235 0.40264 0.41136 Eigenvalues --- 0.41374 0.42283 0.42379 0.44979 0.45241 Eigenvalues --- 0.45313 0.45510 0.46402 0.46606 0.47024 Eigenvalues --- 0.47208 0.54231 0.577501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.03801565D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37367 -0.45115 -0.14885 0.23941 -0.01307 Iteration 1 RMS(Cart)= 0.00088191 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66184 0.00001 0.00001 0.00001 0.00001 2.66185 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66480 0.00000 -0.00001 0.00000 0.00000 2.66479 R7 2.76439 0.00000 -0.00002 0.00002 0.00000 2.76439 R8 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R9 2.05224 0.00000 0.00001 0.00000 0.00000 2.05224 R10 2.64320 0.00000 0.00000 -0.00001 0.00000 2.64320 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55766 -0.00001 -0.00002 0.00002 -0.00001 2.55766 R14 2.05902 0.00000 0.00001 -0.00001 0.00001 2.05903 R15 2.74956 -0.00001 -0.00004 0.00003 -0.00001 2.74955 R16 2.05716 0.00000 0.00001 0.00000 0.00001 2.05717 R17 2.55771 -0.00002 -0.00004 0.00001 -0.00002 2.55769 R18 2.05715 0.00001 0.00002 0.00000 0.00002 2.05717 R19 2.76446 -0.00004 -0.00007 -0.00004 -0.00011 2.76435 R20 2.05912 0.00001 0.00002 0.00000 0.00002 2.05914 R21 2.66482 0.00000 -0.00001 0.00001 0.00000 2.66482 R22 2.66179 0.00001 0.00002 0.00001 0.00002 2.66182 R23 2.62815 -0.00001 -0.00001 -0.00001 -0.00002 2.62813 R24 2.05221 0.00001 0.00002 0.00000 0.00002 2.05223 R25 2.64312 0.00001 0.00002 0.00001 0.00003 2.64315 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63705 0.00000 -0.00001 0.00000 -0.00001 2.63704 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A2 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A3 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A4 2.11879 0.00000 0.00000 0.00000 0.00000 2.11879 A5 2.08848 0.00000 0.00000 0.00000 0.00001 2.08849 A6 2.07591 0.00000 0.00000 -0.00001 -0.00001 2.07590 A7 2.05342 0.00000 0.00001 -0.00001 0.00000 2.05342 A8 2.07181 0.00000 0.00002 -0.00001 0.00000 2.07181 A9 2.15796 0.00000 -0.00002 0.00002 0.00000 2.15796 A10 2.11125 0.00000 -0.00001 0.00001 0.00000 2.11125 A11 2.09254 0.00000 -0.00001 0.00000 -0.00001 2.09253 A12 2.07937 0.00000 0.00002 -0.00001 0.00001 2.07939 A13 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A14 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A15 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A16 2.08346 0.00000 0.00000 0.00000 0.00000 2.08346 A17 2.10077 0.00000 0.00000 0.00001 0.00000 2.10078 A18 2.09895 0.00000 0.00000 0.00000 0.00000 2.09894 A19 2.22072 0.00000 -0.00006 0.00001 -0.00005 2.22067 A20 1.99583 0.00000 0.00001 -0.00002 -0.00001 1.99582 A21 2.06653 0.00001 0.00005 0.00001 0.00006 2.06659 A22 2.21816 0.00002 0.00004 0.00005 0.00009 2.21825 A23 2.06685 -0.00001 -0.00002 -0.00003 -0.00005 2.06680 A24 1.99817 -0.00001 -0.00003 -0.00001 -0.00004 1.99813 A25 2.21801 0.00000 -0.00001 0.00000 0.00000 2.21801 A26 1.99824 -0.00001 -0.00005 -0.00001 -0.00005 1.99819 A27 2.06692 0.00000 0.00006 0.00000 0.00006 2.06698 A28 2.22059 0.00001 0.00005 0.00003 0.00008 2.22067 A29 2.06624 0.00000 0.00000 -0.00003 -0.00003 2.06621 A30 1.99622 -0.00001 -0.00005 0.00000 -0.00005 1.99617 A31 2.15777 0.00000 0.00004 0.00001 0.00005 2.15782 A32 2.07186 0.00000 -0.00002 0.00002 -0.00001 2.07185 A33 2.05356 0.00000 -0.00001 -0.00002 -0.00004 2.05352 A34 2.11118 0.00000 0.00000 0.00001 0.00001 2.11119 A35 2.09250 0.00000 0.00003 0.00000 0.00004 2.09254 A36 2.07948 -0.00001 -0.00003 -0.00002 -0.00005 2.07943 A37 2.10335 0.00000 0.00002 0.00001 0.00002 2.10338 A38 2.08631 0.00000 -0.00002 -0.00001 -0.00002 2.08629 A39 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A40 2.08359 -0.00001 -0.00002 -0.00001 -0.00003 2.08356 A41 2.09890 0.00000 0.00000 -0.00001 -0.00001 2.09890 A42 2.10069 0.00001 0.00001 0.00002 0.00003 2.10072 A43 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A44 2.09736 0.00000 0.00001 0.00002 0.00003 2.09739 A45 2.08987 0.00000 -0.00001 -0.00002 -0.00003 2.08984 A46 2.11872 0.00000 0.00002 0.00001 0.00003 2.11875 A47 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A48 2.08853 -0.00001 -0.00002 -0.00002 -0.00003 2.08850 D1 0.00130 0.00000 0.00007 -0.00006 0.00001 0.00131 D2 3.14030 0.00000 -0.00002 -0.00005 -0.00008 3.14023 D3 -3.14028 0.00000 0.00002 -0.00004 -0.00002 -3.14030 D4 -0.00128 0.00000 -0.00007 -0.00004 -0.00011 -0.00139 D5 0.00189 0.00000 0.00006 0.00002 0.00008 0.00197 D6 3.14054 0.00000 -0.00001 0.00005 0.00004 3.14058 D7 -3.13972 0.00000 0.00011 0.00000 0.00011 -3.13960 D8 -0.00106 0.00000 0.00004 0.00004 0.00007 -0.00099 D9 -0.00523 0.00000 -0.00018 0.00006 -0.00012 -0.00536 D10 3.13793 0.00000 -0.00012 -0.00005 -0.00016 3.13777 D11 3.13894 0.00000 -0.00009 0.00005 -0.00004 3.13889 D12 -0.00109 0.00000 -0.00003 -0.00005 -0.00008 -0.00117 D13 0.00613 0.00000 0.00017 -0.00002 0.00015 0.00628 D14 -3.12914 0.00000 0.00038 -0.00001 0.00037 -3.12877 D15 -3.13712 0.00000 0.00010 0.00009 0.00019 -3.13692 D16 0.01080 0.00000 0.00031 0.00010 0.00041 0.01121 D17 -3.06910 0.00000 0.00125 0.00009 0.00135 -3.06776 D18 0.05686 0.00000 0.00116 0.00005 0.00121 0.05806 D19 0.07416 0.00000 0.00132 -0.00002 0.00130 0.07546 D20 -3.08307 0.00000 0.00123 -0.00006 0.00117 -3.08190 D21 -0.00313 0.00000 -0.00005 -0.00002 -0.00007 -0.00320 D22 -3.14098 0.00000 -0.00003 -0.00001 -0.00004 -3.14102 D23 3.13218 0.00000 -0.00026 -0.00003 -0.00029 3.13190 D24 -0.00566 0.00000 -0.00024 -0.00002 -0.00026 -0.00592 D25 -0.00098 0.00000 -0.00007 0.00002 -0.00005 -0.00103 D26 -3.13964 0.00000 0.00001 -0.00002 -0.00001 -3.13965 D27 3.13685 0.00000 -0.00009 0.00001 -0.00008 3.13677 D28 -0.00181 0.00000 -0.00002 -0.00002 -0.00004 -0.00185 D29 -3.12406 -0.00012 -0.00019 0.00008 -0.00010 -3.12416 D30 0.02204 0.00011 0.00016 -0.00002 0.00014 0.02219 D31 0.03373 -0.00012 -0.00009 0.00013 0.00004 0.03377 D32 -3.10336 0.00012 0.00025 0.00004 0.00029 -3.10307 D33 0.12566 0.00045 0.00000 0.00000 0.00000 0.12566 D34 -3.02189 0.00023 -0.00014 0.00016 0.00003 -3.02186 D35 -3.02028 0.00023 -0.00033 0.00009 -0.00024 -3.02052 D36 0.11535 0.00001 -0.00047 0.00026 -0.00021 0.11514 D37 -3.12526 -0.00011 -0.00009 0.00011 0.00003 -3.12524 D38 0.03513 -0.00011 -0.00030 0.00008 -0.00022 0.03491 D39 0.02249 0.00012 0.00005 -0.00005 0.00000 0.02249 D40 -3.10030 0.00011 -0.00016 -0.00009 -0.00025 -3.10055 D41 0.09278 0.00000 -0.00149 -0.00054 -0.00203 0.09075 D42 -3.05059 0.00000 -0.00147 -0.00038 -0.00185 -3.05245 D43 -3.06697 0.00000 -0.00128 -0.00051 -0.00179 -3.06876 D44 0.07284 0.00000 -0.00126 -0.00035 -0.00162 0.07122 D45 -3.13564 0.00000 -0.00005 0.00008 0.00003 -3.13561 D46 0.01355 0.00000 -0.00007 0.00004 -0.00003 0.01352 D47 0.00772 0.00000 -0.00006 -0.00008 -0.00014 0.00757 D48 -3.12628 0.00000 -0.00008 -0.00012 -0.00020 -3.12648 D49 3.13629 0.00000 0.00006 -0.00004 0.00002 3.13630 D50 -0.00189 0.00000 0.00001 -0.00007 -0.00006 -0.00195 D51 -0.00698 0.00000 0.00007 0.00011 0.00018 -0.00680 D52 3.13803 0.00000 0.00002 0.00008 0.00010 3.13813 D53 -0.00360 0.00000 0.00003 0.00001 0.00004 -0.00356 D54 -3.14092 0.00000 -0.00007 -0.00002 -0.00009 -3.14101 D55 3.13045 0.00000 0.00005 0.00005 0.00010 3.13055 D56 -0.00687 0.00000 -0.00005 0.00002 -0.00004 -0.00690 D57 -0.00154 0.00000 0.00000 0.00003 0.00003 -0.00151 D58 -3.13948 0.00000 -0.00003 -0.00002 -0.00005 -3.13953 D59 3.13576 0.00000 0.00010 0.00006 0.00017 3.13593 D60 -0.00218 0.00000 0.00007 0.00001 0.00009 -0.00209 D61 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D62 -3.13906 0.00000 0.00001 -0.00001 0.00000 -3.13906 D63 3.14024 0.00000 0.00003 0.00005 0.00008 3.14032 D64 -0.00112 0.00000 0.00004 0.00004 0.00008 -0.00104 D65 0.00207 0.00000 -0.00004 -0.00007 -0.00011 0.00196 D66 3.14023 0.00000 0.00001 -0.00004 -0.00003 3.14019 D67 -3.13975 0.00000 -0.00004 -0.00006 -0.00011 -3.13986 D68 -0.00160 0.00000 0.00000 -0.00003 -0.00003 -0.00163 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004787 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-2.190523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008361 0.185201 0.007020 2 6 0 0.013658 0.200627 1.399993 3 6 0 1.204899 0.026584 2.131284 4 6 0 2.396520 -0.171291 1.403686 5 6 0 2.391806 -0.185634 0.013042 6 6 0 1.198873 -0.007038 -0.695077 7 1 0 1.199727 -0.020798 -1.781522 8 1 0 3.323870 -0.340613 -0.524354 9 1 0 3.334036 -0.321273 1.930907 10 6 0 1.143294 0.058023 3.592502 11 6 0 2.181939 -0.009871 4.457630 12 6 0 2.115639 0.001506 5.911072 13 6 0 1.001535 -0.053412 6.677652 14 6 0 0.929829 -0.023185 8.138410 15 6 0 2.049899 0.177056 8.971420 16 6 0 1.918971 0.188556 10.355941 17 6 0 0.667241 0.005100 10.952486 18 6 0 -0.454214 -0.188556 10.144927 19 6 0 -0.322513 -0.200959 8.758179 20 1 0 -1.201087 -0.353778 8.135363 21 1 0 -1.433459 -0.330036 10.594791 22 1 0 0.569437 0.016758 12.034552 23 1 0 2.797866 0.345446 10.976009 24 1 0 3.030691 0.332049 8.531641 25 1 0 0.035690 -0.146607 6.181873 26 1 0 3.083473 0.055411 6.406504 27 1 0 3.190117 -0.077023 4.052496 28 1 0 0.137183 0.162026 3.997638 29 1 0 -0.918218 0.352302 1.940202 30 1 0 -0.926384 0.323428 -0.530068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.443227 1.408593 0.000000 4 C 2.789456 2.411715 1.410147 0.000000 5 C 2.412128 2.780003 2.437362 1.390726 0.000000 6 C 1.395426 2.416025 2.826567 2.422012 1.398720 7 H 2.158859 3.402621 3.913096 3.405952 2.160713 8 H 3.398741 3.866983 3.417204 2.146156 1.086995 9 H 3.875302 3.402816 2.166651 1.085998 2.141122 10 C 3.762968 2.470528 1.462854 2.532603 3.798774 11 C 4.956856 3.754317 2.523454 3.065726 4.453010 12 C 6.271538 4.980743 3.888042 4.519434 5.907457 13 C 6.748382 5.375325 4.551617 5.456610 6.809358 14 C 8.186087 6.804095 6.013626 6.894173 8.257443 15 C 9.193933 7.840494 6.893775 7.583673 8.972234 16 C 10.523811 9.156384 8.257186 8.972203 10.360461 17 C 10.966758 9.576822 8.837598 9.705726 11.076188 18 C 10.155335 8.766084 8.186417 9.194362 10.524017 19 C 8.765921 7.376800 6.804447 7.841083 9.156701 20 H 8.235485 6.866453 6.479383 7.634891 8.883088 21 H 10.697906 9.323092 8.872376 9.958431 11.252863 22 H 12.041790 10.650659 9.923640 10.788370 12.160539 23 H 11.319264 9.973608 8.992685 9.594658 10.983332 24 H 9.045728 7.744686 6.662687 7.173791 8.558195 25 H 6.183821 4.794520 4.219516 5.329653 6.603581 26 H 7.101165 5.874521 4.669837 5.054848 6.435282 27 H 5.153465 4.147620 2.764575 2.766745 4.119015 28 H 3.992764 2.600867 2.154446 3.456052 4.591426 29 H 2.150271 1.087761 2.156440 3.398454 3.867762 30 H 1.086885 2.150325 3.422467 3.876318 3.400661 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157785 2.488924 0.000000 9 H 3.399038 4.292748 2.455358 0.000000 10 C 4.288433 5.374898 4.675717 2.775628 0.000000 11 C 5.245647 6.316001 5.121870 2.794392 1.353455 12 C 6.669462 7.746960 6.556796 4.174971 2.514839 13 C 7.375515 8.461558 7.572622 5.295648 3.090414 14 C 8.837597 9.923603 8.993090 6.663494 4.551641 15 C 9.705632 10.788313 9.594827 7.173992 5.456085 16 C 11.076182 12.160557 10.983378 8.558244 6.809025 17 C 11.659696 12.745163 11.785375 9.413140 7.375554 18 C 10.966828 12.041754 11.319479 9.046468 6.748860 19 C 9.576860 10.650585 9.974017 7.745738 5.375860 20 H 9.157330 10.208789 9.770676 7.685289 5.128673 21 H 11.597181 12.657109 12.094117 9.888982 7.471432 22 H 12.745203 13.830494 12.862377 10.480502 8.461632 23 H 11.785384 12.862456 11.532810 9.085475 7.572080 24 H 9.412909 10.480375 9.085674 6.639920 5.294568 25 H 6.976023 8.049004 7.471495 5.383335 2.823738 26 H 7.347657 8.402266 6.946323 4.498404 3.418027 27 H 5.148727 6.164461 4.586384 2.140446 2.102217 28 H 4.814285 5.878870 5.554821 3.837293 1.089592 29 H 3.399396 4.298386 4.954744 4.305282 2.658294 30 H 2.157117 2.490979 4.301819 4.962179 4.620562 11 12 13 14 15 11 C 0.000000 12 C 1.454998 0.000000 13 C 2.514706 1.353473 0.000000 14 C 3.887943 2.523448 1.462829 0.000000 15 C 4.519589 3.066084 2.532500 1.410163 0.000000 16 C 5.907504 4.453149 3.798691 2.437352 1.390745 17 C 6.669160 5.245353 4.288285 2.826443 2.421969 18 C 6.271091 4.956390 3.762907 2.443161 2.789511 19 C 4.980313 3.753878 2.470519 1.408573 2.411785 20 H 5.008878 4.009286 2.658324 2.156409 3.398483 21 H 7.130102 5.885851 4.620573 3.422440 3.876372 22 H 7.746653 6.315694 5.374757 3.912979 3.405913 23 H 6.557049 5.122238 4.675657 3.417224 2.146203 24 H 4.175507 2.795347 2.775487 2.166667 1.085993 25 H 2.756464 2.102727 1.089651 2.154705 3.455919 26 H 2.148287 1.088605 2.102339 2.764753 2.768009 27 H 1.088607 2.148249 3.417878 4.669742 5.055737 28 H 2.102895 2.757042 2.824180 4.220021 5.328904 29 H 4.009936 5.009507 5.127718 6.478738 7.634033 30 H 5.886416 7.130626 7.470616 8.871763 9.957810 16 17 18 19 20 16 C 0.000000 17 C 1.398696 0.000000 18 C 2.412208 1.395463 0.000000 19 C 2.780076 2.416001 1.393044 0.000000 20 H 3.867797 3.399357 2.150224 1.087725 0.000000 21 H 3.400702 2.157128 1.086883 2.150350 2.470495 22 H 2.160669 1.086540 2.158865 3.402587 4.298340 23 H 1.086993 2.157765 3.398806 3.867053 4.954776 24 H 2.141164 3.399012 3.875343 3.402851 4.305269 25 H 4.591506 4.814626 3.993441 2.601656 2.321349 26 H 4.119691 5.148463 5.152724 4.146908 4.638302 27 H 6.435819 7.347211 7.100092 5.873447 6.002422 28 H 6.603294 6.976783 6.185614 4.796439 4.379245 29 H 8.882631 9.157265 8.235614 6.866278 6.241681 30 H 11.252530 11.596984 10.697691 9.322616 8.696193 21 22 23 24 25 21 H 0.000000 22 H 2.490938 0.000000 23 H 4.301826 2.488864 0.000000 24 H 4.962215 4.292734 2.455468 0.000000 25 H 4.654664 5.879237 5.554771 3.836738 0.000000 26 H 6.171952 6.164155 4.587600 2.143717 3.062720 27 H 8.015179 8.401785 6.947473 4.500611 3.806507 28 H 6.799373 8.049841 7.470645 5.381308 2.208265 29 H 8.696722 10.208899 9.770115 7.683838 4.376142 30 H 11.155565 12.657062 12.093814 9.888028 6.796813 26 27 28 29 30 26 H 0.000000 27 H 2.360141 0.000000 28 H 3.807180 3.062769 0.000000 29 H 6.004126 4.639453 2.320156 0.000000 30 H 8.016659 6.172992 4.653746 2.470452 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3497444 0.1526681 0.1437159 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3637135797 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000042 0.000043 0.000016 Rot= 1.000000 0.000001 -0.000002 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111059571 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000009 -0.000000800 0.000000684 2 6 -0.000001438 -0.000002868 -0.000001716 3 6 0.000005378 0.000000870 0.000001988 4 6 -0.000000936 0.000002671 0.000000831 5 6 0.000000521 0.000000397 0.000000323 6 6 0.000000924 -0.000000529 -0.000000246 7 1 0.000001207 -0.000000251 -0.000000021 8 1 0.000001186 0.000001703 0.000000478 9 1 0.000001147 -0.000000068 0.000000614 10 6 0.000033779 0.000444839 -0.000000250 11 6 -0.000039534 -0.000940950 0.000008986 12 6 -0.000023506 0.000943755 -0.000011699 13 6 0.000028103 -0.000444429 0.000013257 14 6 -0.000000283 -0.000002220 -0.000013031 15 6 -0.000001846 -0.000000362 0.000005011 16 6 0.000001326 0.000002223 -0.000004236 17 6 -0.000005456 -0.000000985 0.000001753 18 6 0.000001405 -0.000000974 0.000001841 19 6 0.000000133 0.000000366 0.000001022 20 1 -0.000000693 -0.000001812 0.000000047 21 1 -0.000001142 -0.000001558 -0.000001677 22 1 -0.000000099 0.000000057 -0.000000306 23 1 -0.000001024 0.000001650 -0.000000113 24 1 0.000000457 0.000004187 0.000000939 25 1 -0.000001188 -0.000001290 -0.000001963 26 1 0.000001145 0.000002694 -0.000001668 27 1 0.000001464 0.000000354 0.000000535 28 1 -0.000001648 -0.000001369 -0.000000996 29 1 0.000000224 -0.000002205 -0.000000185 30 1 0.000000386 -0.000003095 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943755 RMS 0.000155503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446597 RMS 0.000052562 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.73D-08 DEPred=-2.19D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.57D-03 DXMaxT set to 4.01D-01 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00094 0.00150 0.01402 0.01754 0.01844 Eigenvalues --- 0.01941 0.01967 0.02005 0.02044 0.02056 Eigenvalues --- 0.02063 0.02084 0.02099 0.02118 0.02125 Eigenvalues --- 0.02133 0.02135 0.02147 0.02163 0.02166 Eigenvalues --- 0.02168 0.02170 0.02201 0.02499 0.02678 Eigenvalues --- 0.02748 0.15584 0.15823 0.15952 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16051 0.16070 0.16210 Eigenvalues --- 0.21342 0.21499 0.21933 0.22000 0.22006 Eigenvalues --- 0.22011 0.22298 0.22858 0.23396 0.23734 Eigenvalues --- 0.25472 0.26875 0.34794 0.34896 0.35034 Eigenvalues --- 0.35069 0.35074 0.35089 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35216 0.35217 0.35357 Eigenvalues --- 0.35391 0.36880 0.38521 0.39741 0.41135 Eigenvalues --- 0.41387 0.42231 0.42303 0.44931 0.45187 Eigenvalues --- 0.45294 0.45378 0.46292 0.46493 0.47008 Eigenvalues --- 0.47027 0.54261 0.568231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.34150668D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06049 -0.02088 -0.13702 0.15754 -0.06014 Iteration 1 RMS(Cart)= 0.00022599 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66185 0.00000 0.00000 0.00000 0.00000 2.66186 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R7 2.76439 0.00000 0.00000 0.00000 -0.00001 2.76439 R8 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55766 0.00000 0.00000 0.00000 -0.00001 2.55765 R14 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R15 2.74955 -0.00001 0.00000 -0.00001 -0.00002 2.74953 R16 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R17 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R18 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R19 2.76435 -0.00001 -0.00002 -0.00001 -0.00003 2.76432 R20 2.05914 0.00000 0.00000 0.00000 0.00001 2.05915 R21 2.66482 0.00000 0.00000 0.00000 0.00001 2.66483 R22 2.66182 0.00000 0.00000 0.00000 0.00000 2.66182 R23 2.62813 0.00000 0.00000 0.00000 -0.00001 2.62812 R24 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R25 2.64315 0.00000 0.00000 0.00000 0.00001 2.64316 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A2 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A3 2.09742 0.00000 0.00000 0.00000 0.00000 2.09743 A4 2.11879 0.00000 0.00000 0.00000 0.00000 2.11879 A5 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A6 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A7 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A8 2.07181 0.00000 -0.00001 0.00000 -0.00001 2.07180 A9 2.15796 0.00000 0.00001 0.00000 0.00001 2.15797 A10 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A11 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A12 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A13 2.10343 0.00000 0.00000 0.00000 0.00000 2.10344 A14 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A15 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A16 2.08346 0.00000 0.00000 0.00000 0.00000 2.08346 A17 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A18 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A19 2.22067 0.00000 0.00000 -0.00001 -0.00001 2.22067 A20 1.99582 0.00000 -0.00001 0.00000 -0.00001 1.99582 A21 2.06659 0.00000 0.00001 0.00001 0.00001 2.06660 A22 2.21825 0.00000 0.00002 0.00000 0.00001 2.21826 A23 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A24 1.99813 0.00000 -0.00001 0.00000 -0.00001 1.99812 A25 2.21801 0.00000 0.00000 -0.00001 -0.00001 2.21800 A26 1.99819 0.00000 -0.00002 0.00000 -0.00001 1.99817 A27 2.06698 0.00000 0.00001 0.00001 0.00002 2.06700 A28 2.22067 0.00000 0.00002 0.00000 0.00002 2.22070 A29 2.06621 0.00000 -0.00001 -0.00001 -0.00002 2.06619 A30 1.99617 0.00000 -0.00001 0.00001 0.00000 1.99617 A31 2.15782 0.00000 0.00002 0.00000 0.00002 2.15783 A32 2.07185 0.00000 -0.00001 0.00000 0.00000 2.07185 A33 2.05352 0.00000 -0.00001 0.00000 -0.00001 2.05350 A34 2.11119 0.00000 0.00000 0.00000 0.00001 2.11120 A35 2.09254 0.00000 0.00001 0.00000 0.00001 2.09255 A36 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 A37 2.10338 0.00000 0.00000 0.00000 0.00001 2.10338 A38 2.08629 0.00000 0.00000 0.00000 -0.00001 2.08628 A39 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A40 2.08356 0.00000 -0.00001 0.00000 -0.00001 2.08355 A41 2.09890 0.00000 0.00000 0.00000 0.00000 2.09889 A42 2.10072 0.00000 0.00001 0.00000 0.00001 2.10073 A43 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A44 2.09739 0.00000 0.00000 0.00001 0.00001 2.09740 A45 2.08984 0.00000 -0.00001 -0.00001 -0.00001 2.08983 A46 2.11875 0.00000 0.00001 0.00000 0.00001 2.11876 A47 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A48 2.08850 0.00000 -0.00001 0.00000 -0.00001 2.08849 D1 0.00131 0.00000 -0.00001 0.00001 0.00000 0.00131 D2 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D3 -3.14030 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D4 -0.00139 0.00000 -0.00001 0.00000 -0.00001 -0.00140 D5 0.00197 0.00000 0.00001 0.00001 0.00002 0.00198 D6 3.14058 0.00000 0.00001 0.00000 0.00001 3.14060 D7 -3.13960 0.00000 0.00001 0.00001 0.00002 -3.13958 D8 -0.00099 0.00000 0.00002 0.00000 0.00002 -0.00097 D9 -0.00536 0.00000 0.00000 -0.00002 -0.00001 -0.00537 D10 3.13777 0.00000 -0.00001 0.00001 0.00000 3.13777 D11 3.13889 0.00000 0.00001 -0.00002 -0.00001 3.13889 D12 -0.00117 0.00000 0.00000 0.00001 0.00000 -0.00116 D13 0.00628 0.00000 0.00000 0.00001 0.00002 0.00630 D14 -3.12877 0.00000 0.00001 0.00003 0.00003 -3.12873 D15 -3.13692 0.00000 0.00001 -0.00001 0.00000 -3.13692 D16 0.01121 0.00000 0.00002 0.00000 0.00002 0.01123 D17 -3.06776 0.00000 -0.00021 0.00003 -0.00018 -3.06794 D18 0.05806 0.00000 -0.00018 0.00002 -0.00016 0.05791 D19 0.07546 0.00000 -0.00022 0.00005 -0.00017 0.07529 D20 -3.08190 0.00000 -0.00019 0.00005 -0.00015 -3.08205 D21 -0.00320 0.00000 -0.00001 0.00000 0.00000 -0.00321 D22 -3.14102 0.00000 -0.00002 0.00001 -0.00001 -3.14103 D23 3.13190 0.00000 -0.00001 -0.00001 -0.00002 3.13188 D24 -0.00592 0.00000 -0.00002 0.00000 -0.00003 -0.00595 D25 -0.00103 0.00000 0.00000 -0.00001 -0.00001 -0.00104 D26 -3.13965 0.00000 -0.00001 0.00000 -0.00001 -3.13966 D27 3.13677 0.00000 0.00001 -0.00002 -0.00001 3.13677 D28 -0.00185 0.00000 0.00000 -0.00001 0.00000 -0.00185 D29 -3.12416 -0.00011 -0.00004 0.00002 -0.00002 -3.12418 D30 0.02219 0.00011 0.00000 -0.00003 -0.00003 0.02215 D31 0.03377 -0.00011 -0.00007 0.00002 -0.00005 0.03372 D32 -3.10307 0.00011 -0.00003 -0.00003 -0.00006 -3.10313 D33 0.12566 0.00045 0.00000 0.00000 0.00000 0.12566 D34 -3.02186 0.00023 -0.00003 0.00004 0.00000 -3.02186 D35 -3.02052 0.00023 -0.00004 0.00005 0.00001 -3.02051 D36 0.11514 0.00001 -0.00007 0.00008 0.00001 0.11515 D37 -3.12524 -0.00011 -0.00002 0.00000 -0.00001 -3.12525 D38 0.03491 -0.00011 -0.00005 0.00001 -0.00003 0.03488 D39 0.02249 0.00011 0.00002 -0.00004 -0.00002 0.02248 D40 -3.10055 0.00011 -0.00001 -0.00002 -0.00004 -3.10058 D41 0.09075 0.00000 -0.00022 0.00002 -0.00020 0.09055 D42 -3.05245 0.00000 -0.00021 -0.00001 -0.00022 -3.05267 D43 -3.06876 0.00000 -0.00018 0.00001 -0.00018 -3.06894 D44 0.07122 0.00000 -0.00018 -0.00002 -0.00020 0.07102 D45 -3.13561 0.00000 0.00001 -0.00001 -0.00001 -3.13562 D46 0.01352 0.00000 0.00002 -0.00001 0.00001 0.01353 D47 0.00757 0.00000 0.00000 0.00001 0.00002 0.00759 D48 -3.12648 0.00000 0.00001 0.00002 0.00003 -3.12645 D49 3.13630 0.00000 0.00000 0.00001 0.00001 3.13631 D50 -0.00195 0.00000 -0.00001 0.00001 0.00000 -0.00195 D51 -0.00680 0.00000 0.00000 -0.00001 -0.00001 -0.00681 D52 3.13813 0.00000 0.00000 -0.00002 -0.00002 3.13811 D53 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D54 -3.14101 0.00000 -0.00002 0.00001 -0.00002 -3.14103 D55 3.13055 0.00000 -0.00001 -0.00001 -0.00002 3.13053 D56 -0.00690 0.00000 -0.00003 0.00000 -0.00003 -0.00694 D57 -0.00151 0.00000 0.00000 -0.00001 -0.00001 -0.00152 D58 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13954 D59 3.13593 0.00000 0.00002 -0.00002 0.00000 3.13593 D60 -0.00209 0.00000 0.00001 -0.00001 0.00001 -0.00209 D61 0.00230 0.00000 0.00001 0.00001 0.00002 0.00232 D62 -3.13906 0.00000 0.00001 0.00001 0.00002 -3.13904 D63 3.14032 0.00000 0.00001 0.00000 0.00001 3.14033 D64 -0.00104 0.00000 0.00001 0.00000 0.00002 -0.00103 D65 0.00196 0.00000 -0.00001 0.00000 -0.00001 0.00196 D66 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D67 -3.13986 0.00000 -0.00001 0.00000 -0.00001 -3.13987 D68 -0.00163 0.00000 -0.00001 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-8.988931D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4101 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4629 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0896 -DE/DX = 0.0 ! ! R15 R(11,12) 1.455 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0886 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3535 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0886 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4628 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4102 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4086 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.393 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0919 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7345 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1736 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3977 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6616 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6523 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7059 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.6418 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9658 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8932 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.14 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5178 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5328 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9491 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3735 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3656 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2606 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2352 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.3523 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.4066 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.0962 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.419 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.4842 -DE/DX = 0.0 ! ! A25 A(11,12,13) 127.0826 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.4876 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.429 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2353 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.3849 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.3722 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.6337 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7082 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.658 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9623 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8937 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1427 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.5146 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5356 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9494 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3792 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.258 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3626 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0891 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1717 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7392 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3954 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.942 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6622 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.075 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9217 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9262 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0795 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1127 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9422 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.886 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0566 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3068 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.7809 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8454 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0669 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3599 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.2653 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.7325 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.6423 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -175.7696 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 3.3268 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 4.3237 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -176.5799 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1834 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9671 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.4445 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.3392 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.059 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8887 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.7238 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1058 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.0012 -DE/DX = -0.0001 ! ! D30 D(3,10,11,27) 1.2711 -DE/DX = 0.0001 ! ! D31 D(28,10,11,12) 1.9346 -DE/DX = -0.0001 ! ! D32 D(28,10,11,27) -177.7931 -DE/DX = 0.0001 ! ! D33 D(10,11,12,13) 7.2 -DE/DX = 0.0004 ! ! D34 D(10,11,12,26) -173.1398 -DE/DX = 0.0002 ! ! D35 D(27,11,12,13) -173.0631 -DE/DX = 0.0002 ! ! D36 D(27,11,12,26) 6.5971 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.0629 -DE/DX = -0.0001 ! ! D38 D(11,12,13,25) 2.0002 -DE/DX = -0.0001 ! ! D39 D(26,12,13,14) 1.2887 -DE/DX = 0.0001 ! ! D40 D(26,12,13,25) -177.6482 -DE/DX = 0.0001 ! ! D41 D(12,13,14,15) 5.1998 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -174.8924 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -175.8269 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 4.0808 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6573 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.7748 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.434 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.1339 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.697 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1118 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.3897 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8015 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.2038 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9668 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.3674 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.3956 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0865 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.882 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6755 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.12 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1318 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8551 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9271 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0598 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1124 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9199 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9007 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01258092 RMS(Int)= 0.00369587 Iteration 2 RMS(Cart)= 0.00015790 RMS(Int)= 0.00369554 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00369554 Iteration 1 RMS(Cart)= 0.00640822 RMS(Int)= 0.00187917 Iteration 2 RMS(Cart)= 0.00326195 RMS(Int)= 0.00210088 Iteration 3 RMS(Cart)= 0.00165949 RMS(Int)= 0.00235357 Iteration 4 RMS(Cart)= 0.00084399 RMS(Int)= 0.00250732 Iteration 5 RMS(Cart)= 0.00042917 RMS(Int)= 0.00259072 Iteration 6 RMS(Cart)= 0.00021821 RMS(Int)= 0.00263433 Iteration 7 RMS(Cart)= 0.00011095 RMS(Int)= 0.00265680 Iteration 8 RMS(Cart)= 0.00005641 RMS(Int)= 0.00266829 Iteration 9 RMS(Cart)= 0.00002868 RMS(Int)= 0.00267416 Iteration 10 RMS(Cart)= 0.00001458 RMS(Int)= 0.00267714 Iteration 11 RMS(Cart)= 0.00000741 RMS(Int)= 0.00267866 Iteration 12 RMS(Cart)= 0.00000377 RMS(Int)= 0.00267944 Iteration 13 RMS(Cart)= 0.00000192 RMS(Int)= 0.00267983 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00268003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013999 0.210986 0.004050 2 6 0 0.018064 0.229406 1.396990 3 6 0 1.204452 0.031201 2.130058 4 6 0 2.392339 -0.194114 1.404295 5 6 0 2.388879 -0.211454 0.013681 6 6 0 1.200876 -0.008595 -0.696227 7 1 0 1.202659 -0.024787 -1.782638 8 1 0 3.317985 -0.387818 -0.522279 9 1 0 3.325803 -0.363249 1.932942 10 6 0 1.141885 0.067237 3.591127 11 6 0 2.177834 -0.021425 4.457622 12 6 0 2.111709 0.013129 5.910712 13 6 0 0.999909 -0.062622 6.678882 14 6 0 0.929203 -0.027815 8.139573 15 6 0 2.045672 0.199845 8.970420 16 6 0 1.916056 0.214348 10.355033 17 6 0 0.669175 0.006651 10.953833 18 6 0 -0.448793 -0.214327 10.148419 19 6 0 -0.318385 -0.229732 8.761577 20 1 0 -1.194201 -0.403915 8.140455 21 1 0 -1.424317 -0.374822 10.600018 22 1 0 0.572349 0.020749 12.035958 23 1 0 2.792099 0.392598 10.973393 24 1 0 3.022459 0.373967 8.528846 25 1 0 0.035722 -0.178725 6.184661 26 1 0 3.079513 0.074759 6.405306 27 1 0 3.185806 -0.096285 4.053318 28 1 0 0.137801 0.194099 3.994834 29 1 0 -0.910928 0.402467 1.935774 30 1 0 -0.916945 0.368244 -0.534434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.443238 1.408614 0.000000 4 C 2.789497 2.411764 1.410168 0.000000 5 C 2.412178 2.780047 2.437375 1.390726 0.000000 6 C 1.395450 2.416039 2.826568 2.422023 1.398739 7 H 2.158878 3.402633 3.913097 3.405958 2.160723 8 H 3.398811 3.867046 3.417235 2.146166 1.087013 9 H 3.875359 3.402884 2.166696 1.086015 2.141128 10 C 3.762965 2.470528 1.462851 2.532622 3.798786 11 C 4.956864 3.754330 2.523449 3.065720 4.453005 12 C 6.271219 4.980343 3.888031 4.519900 5.907811 13 C 6.752797 5.380305 4.554387 5.456869 6.810014 14 C 8.190321 6.808727 6.016105 6.894374 8.257996 15 C 9.193672 7.840211 6.893957 7.584302 8.972743 16 C 10.524290 9.156917 8.257731 8.972703 10.360908 17 C 10.971270 9.581588 8.840030 9.705838 11.076637 18 C 10.163822 8.775099 8.190703 9.194136 10.524509 19 C 8.774907 7.386552 6.809124 7.840848 9.157254 20 H 8.248572 6.880771 6.485965 7.634340 8.883690 21 H 10.709176 9.334949 8.877809 9.957954 11.253340 22 H 12.046358 10.655440 9.926052 10.788456 12.160955 23 H 11.317124 9.971429 8.991985 9.595398 10.983749 24 H 9.041545 7.740198 6.660865 7.174887 8.558749 25 H 6.192923 4.805068 4.224903 5.329707 6.604499 26 H 7.098733 5.871935 4.668565 5.055157 6.435197 27 H 5.152800 4.146896 2.764226 2.767035 4.119104 28 H 3.992740 2.600842 2.154454 3.456088 4.591449 29 H 2.150282 1.087779 2.156483 3.398522 3.867824 30 H 1.086900 2.150329 3.422491 3.876374 3.400727 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157828 2.488956 0.000000 9 H 3.399061 4.292764 2.455356 0.000000 10 C 4.288430 5.374896 4.675746 2.775679 0.000000 11 C 5.245643 6.315997 5.121875 2.794402 1.353464 12 C 6.669462 7.746963 6.557380 4.175924 2.514749 13 C 7.378044 8.464033 7.572051 5.293780 3.093744 14 C 8.839997 9.925979 8.992417 6.661718 4.554408 15 C 9.705730 10.788391 9.595596 7.175090 5.456300 16 C 11.076621 12.160969 10.983803 8.558774 6.809656 17 C 11.662197 12.747678 11.784437 9.411216 7.378115 18 C 10.971330 12.046299 11.317355 9.042335 6.753341 19 C 9.581603 10.655330 9.971869 7.741330 5.380905 20 H 9.164040 10.215500 9.767449 7.678887 5.135725 21 H 11.603056 12.663084 12.091116 9.883419 7.476989 22 H 12.747723 13.833038 12.861367 10.478545 8.464143 23 H 11.784438 12.861448 11.534127 9.087678 7.571454 24 H 9.410977 10.478424 9.087933 6.643904 5.292610 25 H 6.980913 8.053775 7.469941 5.379200 2.830285 26 H 7.346292 8.400888 6.947106 4.500506 3.416734 27 H 5.148380 6.164119 4.586780 2.141696 2.101898 28 H 4.814278 5.878862 5.554864 3.837368 1.089614 29 H 3.399429 4.298416 4.954824 4.305371 2.658310 30 H 2.157162 2.491025 4.301908 4.962250 4.620567 11 12 13 14 15 11 C 0.000000 12 C 1.455005 0.000000 13 C 2.514598 1.353485 0.000000 14 C 3.887916 2.523454 1.462816 0.000000 15 C 4.520152 3.066111 2.532519 1.410191 0.000000 16 C 5.907925 4.453174 3.798700 2.437372 1.390742 17 C 6.669154 5.245381 4.288286 2.826458 2.421982 18 C 6.270690 4.956417 3.762903 2.443178 2.789547 19 C 4.979813 3.753901 2.470515 1.408593 2.411828 20 H 5.008012 4.009329 2.658345 2.156455 3.398550 21 H 7.129475 5.885879 4.620568 3.422464 3.876422 22 H 7.746647 6.315721 5.374758 3.912993 3.405918 23 H 6.557744 5.122271 4.675681 3.417259 2.146208 24 H 4.176673 2.795406 2.775551 2.166721 1.086010 25 H 2.756093 2.102754 1.089675 2.154708 3.455961 26 H 2.148430 1.088608 2.102016 2.764423 2.768444 27 H 1.088611 2.148388 3.416558 4.668451 5.056233 28 H 2.102941 2.756746 2.830769 4.225450 5.328833 29 H 4.009969 5.008797 5.134655 6.485241 7.633399 30 H 5.886435 7.130130 7.476089 8.877135 9.957294 16 17 18 19 20 16 C 0.000000 17 C 1.398718 0.000000 18 C 2.412253 1.395484 0.000000 19 C 2.780114 2.416017 1.393044 0.000000 20 H 3.867855 3.399387 2.150231 1.087743 0.000000 21 H 3.400769 2.157177 1.086898 2.150349 2.470475 22 H 2.160680 1.086539 2.158887 3.402604 4.298369 23 H 1.087012 2.157810 3.398871 3.867109 4.954852 24 H 2.141159 3.399033 3.875396 3.402918 4.305365 25 H 4.591532 4.814627 3.993420 2.601633 2.321326 26 H 4.119885 5.148152 5.152029 4.146135 4.637295 27 H 6.435866 7.345825 7.097500 5.870679 5.998649 28 H 6.604145 6.981774 6.194958 4.807242 4.395227 29 H 8.883195 9.163995 8.248730 6.880580 6.263271 30 H 11.253003 11.602880 10.708964 9.334435 8.713599 21 22 23 24 25 21 H 0.000000 22 H 2.490998 0.000000 23 H 4.301919 2.488897 0.000000 24 H 4.962282 4.292742 2.455447 0.000000 25 H 4.654626 5.879238 5.554816 3.836831 0.000000 26 H 6.171079 6.163849 4.588141 2.145275 3.062287 27 H 8.011873 8.400381 6.948485 4.503130 3.804267 28 H 6.811192 8.054723 7.468935 5.376883 2.223682 29 H 8.714177 10.215652 9.766835 7.677301 4.391694 30 H 11.170748 12.663077 12.090810 9.882408 6.808303 26 27 28 29 30 26 H 0.000000 27 H 2.360594 0.000000 28 H 3.805035 3.062366 0.000000 29 H 6.000645 4.638532 2.320125 0.000000 30 H 8.013602 6.172181 4.653718 2.470452 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3515540 0.1525260 0.1437053 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2900119482 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000240 0.001384 -0.000012 Rot= 1.000000 -0.000072 0.000000 -0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111075112 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019791 0.000021764 -0.000016182 2 6 0.000019935 0.000017727 0.000025459 3 6 -0.000012511 -0.000211056 -0.000065628 4 6 -0.000020101 0.000000869 0.000020444 5 6 -0.000008443 0.000007484 -0.000018112 6 6 -0.000001455 -0.000005424 0.000014184 7 1 0.000000348 -0.000001994 -0.000000046 8 1 -0.000010449 0.000005297 0.000004362 9 1 -0.000010000 -0.000016370 0.000007557 10 6 -0.000085119 -0.000056018 0.000117703 11 6 0.000080776 0.001745616 -0.000048285 12 6 0.000052383 -0.001749709 0.000062103 13 6 -0.000073265 0.000055473 -0.000136233 14 6 -0.000013618 0.000215775 0.000073373 15 6 -0.000017278 -0.000006243 -0.000024989 16 6 -0.000013566 -0.000012305 0.000022430 17 6 -0.000002884 0.000004705 -0.000018320 18 6 0.000017122 -0.000017921 0.000020438 19 6 0.000025206 -0.000013761 -0.000030533 20 1 0.000012024 0.000004996 0.000002698 21 1 0.000009842 0.000001519 -0.000002046 22 1 -0.000001679 0.000000469 -0.000000024 23 1 -0.000012878 -0.000000142 -0.000004010 24 1 -0.000015909 0.000019162 -0.000005274 25 1 0.000023914 -0.000058266 -0.000088208 26 1 0.000007534 0.000629808 -0.000031590 27 1 -0.000002690 -0.000620655 0.000023908 28 1 0.000011878 0.000057056 0.000098535 29 1 0.000010661 -0.000011984 -0.000006791 30 1 0.000010430 -0.000005869 0.000003076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749709 RMS 0.000280792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702439 RMS 0.000110438 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00150 0.01404 0.01754 0.01844 Eigenvalues --- 0.01941 0.01967 0.02005 0.02044 0.02057 Eigenvalues --- 0.02063 0.02084 0.02099 0.02118 0.02125 Eigenvalues --- 0.02133 0.02135 0.02147 0.02163 0.02166 Eigenvalues --- 0.02168 0.02170 0.02201 0.02499 0.02678 Eigenvalues --- 0.02748 0.15583 0.15822 0.15950 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16051 0.16069 0.16207 Eigenvalues --- 0.21342 0.21500 0.21933 0.22000 0.22006 Eigenvalues --- 0.22011 0.22298 0.22859 0.23396 0.23734 Eigenvalues --- 0.25472 0.26875 0.34794 0.34896 0.35034 Eigenvalues --- 0.35069 0.35074 0.35089 0.35162 0.35163 Eigenvalues --- 0.35175 0.35176 0.35216 0.35217 0.35357 Eigenvalues --- 0.35391 0.36880 0.38521 0.39741 0.41135 Eigenvalues --- 0.41387 0.42231 0.42303 0.44931 0.45187 Eigenvalues --- 0.45294 0.45378 0.46292 0.46493 0.47008 Eigenvalues --- 0.47027 0.54261 0.568231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08100145D-04 EMin= 9.44148279D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08302323 RMS(Int)= 0.00190068 Iteration 2 RMS(Cart)= 0.00338284 RMS(Int)= 0.00001927 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00001916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001916 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00001 0.00000 0.00003 0.00003 2.63255 R2 2.63702 -0.00002 0.00000 0.00007 0.00007 2.63708 R3 2.05394 -0.00001 0.00000 -0.00002 -0.00002 2.05392 R4 2.66189 -0.00003 0.00000 -0.00025 -0.00025 2.66164 R5 2.05561 -0.00001 0.00000 -0.00004 -0.00004 2.05556 R6 2.66483 -0.00004 0.00000 -0.00019 -0.00019 2.66464 R7 2.76439 0.00004 0.00000 0.00022 0.00022 2.76460 R8 2.62809 0.00001 0.00000 0.00013 0.00014 2.62823 R9 2.05227 0.00000 0.00000 0.00003 0.00003 2.05230 R10 2.64323 -0.00002 0.00000 -0.00013 -0.00013 2.64310 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05325 0.00000 0.00000 0.00001 0.00001 2.05326 R13 2.55768 -0.00007 0.00000 0.00004 0.00004 2.55772 R14 2.05907 0.00003 0.00000 0.00000 0.00000 2.05907 R15 2.74956 -0.00018 0.00000 0.00002 0.00002 2.74958 R16 2.05718 0.00003 0.00000 0.00013 0.00013 2.05731 R17 2.55772 -0.00007 0.00000 0.00001 0.00001 2.55773 R18 2.05717 0.00003 0.00000 -0.00005 -0.00005 2.05712 R19 2.76432 0.00004 0.00000 0.00085 0.00085 2.76517 R20 2.05919 0.00002 0.00000 -0.00015 -0.00015 2.05904 R21 2.66487 -0.00004 0.00000 -0.00019 -0.00019 2.66468 R22 2.66186 -0.00004 0.00000 -0.00032 -0.00032 2.66153 R23 2.62812 0.00001 0.00000 0.00031 0.00031 2.62843 R24 2.05226 -0.00001 0.00000 -0.00015 -0.00015 2.05212 R25 2.64319 -0.00002 0.00000 -0.00032 -0.00032 2.64287 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63708 -0.00003 0.00000 0.00009 0.00009 2.63718 R28 2.05326 0.00000 0.00000 0.00004 0.00004 2.05330 R29 2.63247 0.00001 0.00000 -0.00004 -0.00005 2.63243 R30 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R31 2.05554 -0.00001 0.00000 -0.00006 -0.00006 2.05548 A1 2.09599 0.00000 0.00000 0.00009 0.00009 2.09608 A2 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A3 2.09744 0.00000 0.00000 -0.00008 -0.00008 2.09736 A4 2.11878 0.00000 0.00000 -0.00037 -0.00037 2.11841 A5 2.08848 0.00000 0.00000 0.00007 0.00007 2.08856 A6 2.07592 0.00000 0.00000 0.00029 0.00029 2.07621 A7 2.05344 0.00000 0.00000 0.00040 0.00040 2.05384 A8 2.07179 0.00002 0.00000 0.00115 0.00115 2.07294 A9 2.15796 -0.00002 0.00000 -0.00155 -0.00155 2.15641 A10 2.11124 0.00000 0.00000 -0.00007 -0.00007 2.11117 A11 2.09255 -0.00001 0.00000 -0.00073 -0.00073 2.09182 A12 2.07937 0.00001 0.00000 0.00076 0.00076 2.08013 A13 2.10342 0.00000 0.00000 -0.00023 -0.00023 2.10319 A14 2.08623 0.00000 0.00000 0.00013 0.00013 2.08636 A15 2.09352 0.00000 0.00000 0.00009 0.00009 2.09361 A16 2.08348 -0.00001 0.00000 0.00015 0.00015 2.08363 A17 2.10077 0.00000 0.00000 -0.00014 -0.00014 2.10063 A18 2.09893 0.00000 0.00000 -0.00002 -0.00002 2.09891 A19 2.22066 0.00002 0.00000 -0.00119 -0.00121 2.21945 A20 1.99581 0.00009 0.00000 0.00189 0.00188 1.99769 A21 2.06662 -0.00011 0.00000 -0.00084 -0.00086 2.06576 A22 2.21808 -0.00037 0.00000 -0.00265 -0.00274 2.21534 A23 2.06627 0.00022 0.00000 0.00111 0.00102 2.06728 A24 1.99832 0.00016 0.00000 0.00229 0.00220 2.00052 A25 2.21781 -0.00038 0.00000 -0.00264 -0.00274 2.21507 A26 1.99839 0.00016 0.00000 0.00203 0.00193 2.00032 A27 2.06643 0.00023 0.00000 0.00142 0.00132 2.06775 A28 2.22069 0.00005 0.00000 -0.00018 -0.00020 2.22049 A29 2.06620 -0.00012 0.00000 -0.00102 -0.00104 2.06517 A30 1.99616 0.00007 0.00000 0.00108 0.00107 1.99723 A31 2.15783 0.00001 0.00000 -0.00054 -0.00054 2.15729 A32 2.07183 -0.00001 0.00000 0.00005 0.00005 2.07188 A33 2.05352 0.00000 0.00000 0.00049 0.00049 2.05401 A34 2.11119 0.00000 0.00000 -0.00021 -0.00021 2.11097 A35 2.09257 -0.00001 0.00000 -0.00049 -0.00049 2.09207 A36 2.07941 0.00001 0.00000 0.00069 0.00068 2.08009 A37 2.10337 0.00000 0.00000 -0.00024 -0.00024 2.10313 A38 2.08628 0.00000 0.00000 0.00021 0.00021 2.08649 A39 2.09353 0.00000 0.00000 0.00001 0.00001 2.09354 A40 2.08357 -0.00001 0.00000 0.00030 0.00030 2.08387 A41 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A42 2.10073 0.00000 0.00000 -0.00030 -0.00031 2.10042 A43 2.09595 0.00000 0.00000 -0.00005 -0.00005 2.09590 A44 2.09742 0.00000 0.00000 -0.00026 -0.00026 2.09716 A45 2.08982 0.00000 0.00000 0.00031 0.00031 2.09013 A46 2.11875 0.00000 0.00000 -0.00031 -0.00031 2.11844 A47 2.07595 -0.00001 0.00000 -0.00007 -0.00007 2.07588 A48 2.08848 0.00000 0.00000 0.00038 0.00038 2.08886 D1 0.00131 0.00001 0.00000 0.00186 0.00186 0.00317 D2 3.14022 0.00000 0.00000 -0.00032 -0.00032 3.13990 D3 -3.14032 0.00000 0.00000 0.00159 0.00159 -3.13872 D4 -0.00140 0.00000 0.00000 -0.00059 -0.00059 -0.00200 D5 0.00198 0.00000 0.00000 0.00127 0.00127 0.00325 D6 3.14060 0.00000 0.00000 -0.00161 -0.00161 3.13899 D7 -3.13958 0.00000 0.00000 0.00154 0.00154 -3.13804 D8 -0.00097 0.00000 0.00000 -0.00133 -0.00133 -0.00230 D9 -0.00537 -0.00001 0.00000 -0.00491 -0.00491 -0.01028 D10 3.13777 -0.00002 0.00000 -0.00318 -0.00318 3.13459 D11 3.13889 0.00000 0.00000 -0.00274 -0.00274 3.13614 D12 -0.00116 -0.00002 0.00000 -0.00101 -0.00101 -0.00218 D13 0.00630 0.00000 0.00000 0.00497 0.00497 0.01127 D14 -3.12873 0.00001 0.00000 0.01056 0.01056 -3.11818 D15 -3.13692 0.00002 0.00000 0.00315 0.00315 -3.13377 D16 0.01123 0.00002 0.00000 0.00874 0.00874 0.01997 D17 -3.06794 0.00002 0.00000 0.07320 0.07320 -2.99474 D18 0.05791 0.00007 0.00000 0.06228 0.06227 0.12018 D19 0.07529 0.00000 0.00000 0.07504 0.07504 0.15034 D20 -3.08205 0.00005 0.00000 0.06411 0.06411 -3.01793 D21 -0.00321 0.00000 0.00000 -0.00200 -0.00200 -0.00521 D22 -3.14103 0.00000 0.00000 0.00134 0.00134 -3.13968 D23 3.13188 0.00000 0.00000 -0.00756 -0.00756 3.12432 D24 -0.00595 0.00000 0.00000 -0.00421 -0.00421 -0.01016 D25 -0.00104 0.00000 0.00000 -0.00120 -0.00120 -0.00224 D26 -3.13966 0.00000 0.00000 0.00168 0.00168 -3.13798 D27 3.13676 0.00000 0.00000 -0.00456 -0.00456 3.13221 D28 -0.00185 0.00000 0.00000 -0.00168 -0.00168 -0.00354 D29 -3.14015 0.00040 0.00000 0.02448 0.02448 -3.11567 D30 0.03812 -0.00007 0.00000 -0.00191 -0.00190 0.03622 D31 0.01775 0.00034 0.00000 0.03577 0.03576 0.05352 D32 -3.08716 -0.00013 0.00000 0.00938 0.00938 -3.07778 D33 0.18849 -0.00021 0.00000 0.00000 0.00000 0.18849 D34 -2.98990 0.00025 0.00000 0.02669 0.02669 -2.96321 D35 -2.98856 0.00025 0.00000 0.02550 0.02550 -2.96305 D36 0.11624 0.00070 0.00000 0.05218 0.05219 0.16843 D37 -3.14121 0.00039 0.00000 0.02282 0.02282 -3.11839 D38 0.01891 0.00034 0.00000 0.03191 0.03191 0.05082 D39 0.03844 -0.00008 0.00000 -0.00479 -0.00478 0.03366 D40 -3.08462 -0.00013 0.00000 0.00430 0.00430 -3.08032 D41 0.09055 0.00000 0.00000 0.04827 0.04827 0.13882 D42 -3.05267 0.00001 0.00000 0.04742 0.04742 -3.00525 D43 -3.06894 0.00005 0.00000 0.03947 0.03947 -3.02947 D44 0.07102 0.00006 0.00000 0.03862 0.03862 0.10964 D45 -3.13562 0.00002 0.00000 0.00223 0.00223 -3.13338 D46 0.01353 0.00002 0.00000 0.00541 0.00541 0.01894 D47 0.00759 0.00000 0.00000 0.00308 0.00308 0.01067 D48 -3.12644 0.00001 0.00000 0.00625 0.00625 -3.12019 D49 3.13631 -0.00002 0.00000 -0.00215 -0.00215 3.13416 D50 -0.00195 -0.00001 0.00000 -0.00054 -0.00054 -0.00248 D51 -0.00681 0.00000 0.00000 -0.00295 -0.00295 -0.00976 D52 3.13811 0.00000 0.00000 -0.00134 -0.00134 3.13677 D53 -0.00356 0.00000 0.00000 -0.00135 -0.00135 -0.00491 D54 -3.14103 0.00000 0.00000 0.00114 0.00115 -3.13988 D55 3.13053 0.00000 0.00000 -0.00451 -0.00451 3.12603 D56 -0.00694 0.00000 0.00000 -0.00201 -0.00201 -0.00895 D57 -0.00152 0.00000 0.00000 -0.00062 -0.00062 -0.00214 D58 -3.13954 0.00000 0.00000 0.00109 0.00109 -3.13844 D59 3.13593 0.00000 0.00000 -0.00312 -0.00312 3.13281 D60 -0.00209 0.00000 0.00000 -0.00141 -0.00141 -0.00350 D61 0.00232 0.00000 0.00000 0.00075 0.00075 0.00307 D62 -3.13904 0.00000 0.00000 0.00076 0.00076 -3.13828 D63 3.14033 0.00000 0.00000 -0.00096 -0.00096 3.13937 D64 -0.00103 0.00000 0.00000 -0.00095 -0.00095 -0.00198 D65 0.00196 0.00000 0.00000 0.00108 0.00108 0.00303 D66 3.14019 0.00000 0.00000 -0.00055 -0.00055 3.13965 D67 -3.13987 0.00000 0.00000 0.00107 0.00107 -3.13880 D68 -0.00163 0.00000 0.00000 -0.00056 -0.00056 -0.00219 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.322736 0.001800 NO RMS Displacement 0.084140 0.001200 NO Predicted change in Energy=-5.593928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030462 0.301494 0.007480 2 6 0 0.035460 0.323012 1.400390 3 6 0 1.203367 0.037386 2.134029 4 6 0 2.369432 -0.284878 1.409647 5 6 0 2.365131 -0.305270 0.019005 6 6 0 1.196959 -0.011169 -0.691737 7 1 0 1.197244 -0.031555 -1.778084 8 1 0 3.276761 -0.558602 -0.516075 9 1 0 3.284202 -0.532517 1.940051 10 6 0 1.146401 0.085085 3.595107 11 6 0 2.186234 -0.001441 4.457187 12 6 0 2.120681 0.016626 5.910611 13 6 0 1.008231 -0.080297 6.675463 14 6 0 0.931592 -0.036039 8.136050 15 6 0 2.026966 0.280300 8.965773 16 6 0 1.894344 0.296799 10.350244 17 6 0 0.664801 0.004300 10.949078 18 6 0 -0.433177 -0.302978 10.144381 19 6 0 -0.299691 -0.320502 8.757881 20 1 0 -1.159347 -0.562644 8.137009 21 1 0 -1.395289 -0.529207 10.596569 22 1 0 0.564918 0.021202 12.030903 23 1 0 2.753423 0.545357 10.968106 24 1 0 2.987843 0.525046 8.522981 25 1 0 0.050643 -0.232200 6.178304 26 1 0 3.085095 0.110166 6.406766 27 1 0 3.192197 -0.085643 4.049541 28 1 0 0.146527 0.230134 4.003118 29 1 0 -0.877374 0.569186 1.938299 30 1 0 -0.885358 0.528850 -0.531876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.442881 1.408480 0.000000 4 C 2.789387 2.411854 1.410068 0.000000 5 C 2.412255 2.780346 2.437300 1.390797 0.000000 6 C 1.395485 2.416144 2.826191 2.421864 1.398670 7 H 2.158829 3.402669 3.912726 3.405852 2.160651 8 H 3.398872 3.867313 3.417194 2.146293 1.086995 9 H 3.875207 3.402571 2.166169 1.086029 2.141670 10 C 3.763405 2.471353 1.462966 2.531583 3.798181 11 C 4.953687 3.751681 2.522815 3.066170 4.452165 12 C 6.268741 4.978365 3.886446 4.517904 5.905454 13 C 6.750095 5.379158 4.547147 5.442751 6.797074 14 C 8.185329 6.804491 6.008620 6.882863 8.247056 15 C 9.178098 7.823231 6.885496 7.584969 8.972285 16 C 10.509369 9.140899 8.249299 8.972086 10.359470 17 C 10.963999 9.574712 8.831548 9.694851 11.065869 18 C 10.165486 8.778888 8.182901 9.173360 10.504940 19 C 8.778690 7.393181 6.801668 7.818059 9.136162 20 H 8.261454 6.898840 6.479061 7.601766 8.853822 21 H 10.716885 9.345749 8.870660 9.931382 11.228346 22 H 12.038559 10.647969 9.917459 10.777804 12.150434 23 H 11.296428 9.948767 8.983408 9.602129 10.988955 24 H 9.017196 7.712892 6.651381 7.185954 8.567076 25 H 6.193892 4.810089 4.213978 5.302796 6.580209 26 H 7.093535 5.865951 4.669312 5.063540 6.441616 27 H 5.146328 4.141254 2.764012 2.772305 4.120375 28 H 3.997960 2.606752 2.155819 3.454365 4.591515 29 H 2.150322 1.087756 2.156526 3.398624 3.868100 30 H 1.086887 2.150332 3.422187 3.876252 3.400722 6 7 8 9 10 6 C 0.000000 7 H 1.086538 0.000000 8 H 2.157804 2.488943 0.000000 9 H 3.399221 4.293121 2.456276 0.000000 10 C 4.288223 5.374698 4.674888 2.773235 0.000000 11 C 5.243108 6.313289 5.121818 2.797061 1.353485 12 C 6.666711 7.744101 6.555128 4.173809 2.513059 13 C 7.369941 8.455800 7.556006 5.273392 3.087885 14 C 8.831810 9.917694 8.979541 6.646177 4.547635 15 C 9.697493 10.780360 9.600583 7.183459 5.445876 16 C 11.068267 12.152782 10.987250 8.564508 6.799714 17 C 11.652983 12.738346 11.772380 9.397446 7.370167 18 C 10.961932 12.036491 11.290452 9.010140 6.748233 19 C 9.572405 10.645698 9.942534 7.705326 5.376795 20 H 9.154402 10.205129 9.723936 7.625505 5.134677 21 H 11.593704 12.653099 12.054865 9.840373 7.473822 22 H 12.738372 13.823558 12.849784 10.465486 8.456055 23 H 11.776427 12.853789 11.548983 9.107651 7.560125 24 H 9.402437 10.470339 9.108365 6.673922 5.279055 25 H 6.968526 8.041086 7.438352 5.339371 2.823874 26 H 7.346328 8.400943 6.957709 4.517103 3.415346 27 H 5.144535 6.159868 4.590827 2.158265 2.102603 28 H 4.816980 5.881733 5.553699 3.831825 1.089615 29 H 3.399523 4.298422 4.955068 4.304935 2.659893 30 H 2.157133 2.490848 4.301865 4.962072 4.621360 11 12 13 14 15 11 C 0.000000 12 C 1.455013 0.000000 13 C 2.512898 1.353491 0.000000 14 C 3.887076 2.523745 1.463266 0.000000 15 C 4.520187 3.067951 2.532464 1.410090 0.000000 16 C 5.907814 4.454219 3.798870 2.437279 1.390906 17 C 6.667791 5.244606 4.288227 2.825939 2.421811 18 C 6.268685 4.954710 3.763062 2.442794 2.789557 19 C 4.977710 3.752174 2.470795 1.408422 2.411953 20 H 5.004893 4.006369 2.658415 2.156232 3.398528 21 H 7.127261 5.883722 4.620985 3.422242 3.876419 22 H 7.745344 6.314935 5.374716 3.912494 3.405839 23 H 6.558411 5.124273 4.675888 3.417255 2.146469 24 H 4.177373 2.799096 2.774641 2.166265 1.085934 25 H 2.752497 2.102055 1.089595 2.155765 3.455213 26 H 2.149713 1.088583 2.102817 2.765751 2.774365 27 H 1.088682 2.149927 3.415436 4.670370 5.065671 28 H 2.102429 2.753434 2.824947 4.215246 5.307213 29 H 4.007007 5.007286 5.139849 6.484656 7.609470 30 H 5.882741 7.127713 7.476796 8.874309 9.937241 16 17 18 19 20 16 C 0.000000 17 C 1.398548 0.000000 18 C 2.412357 1.395533 0.000000 19 C 2.780373 2.416006 1.393021 0.000000 20 H 3.868085 3.399510 2.150416 1.087714 0.000000 21 H 3.400684 2.157050 1.086882 2.150503 2.471076 22 H 2.160543 1.086558 2.158762 3.402497 4.298416 23 H 1.086992 2.157649 3.398914 3.867339 4.955052 24 H 2.141664 3.399066 3.875299 3.402648 4.304791 25 H 4.591749 4.815954 3.996105 2.604756 2.325897 26 H 4.123559 5.147974 5.149631 4.143670 4.632678 27 H 6.444342 7.348431 7.094903 5.866594 5.989229 28 H 6.583716 6.968929 6.191557 4.807295 4.407138 29 H 8.861006 9.159232 8.264246 6.901591 6.307500 30 H 11.233928 11.597002 10.718156 9.346872 8.741625 21 22 23 24 25 21 H 0.000000 22 H 2.490518 0.000000 23 H 4.301691 2.488741 0.000000 24 H 4.962163 4.293011 2.456420 0.000000 25 H 4.658325 5.880613 5.554442 3.833808 0.000000 26 H 6.167422 6.163614 4.594042 2.158692 3.062240 27 H 8.006582 8.403342 6.961123 4.519554 3.797694 28 H 6.813765 8.041396 7.443543 5.346888 2.225844 29 H 8.743016 10.209856 9.732454 7.635436 4.413737 30 H 11.190255 12.656399 12.061948 9.848459 6.817757 26 27 28 29 30 26 H 0.000000 27 H 2.367767 0.000000 28 H 3.798302 3.062348 0.000000 29 H 5.989913 4.631150 2.329551 0.000000 30 H 8.005283 6.163882 4.660493 2.470518 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3444612 0.1525540 0.1441716 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.4881046460 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000153 0.004111 0.000165 Rot= 1.000000 -0.000196 -0.000027 0.000078 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111123277 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019211 0.000035169 0.000030785 2 6 -0.000044322 -0.000046797 -0.000037854 3 6 0.000044512 0.000002646 -0.000046577 4 6 0.000013502 0.000049677 0.000083648 5 6 -0.000034050 -0.000022487 -0.000061876 6 6 0.000043514 -0.000022446 0.000000803 7 1 0.000006081 0.000010343 -0.000003133 8 1 0.000004033 0.000018718 -0.000005384 9 1 0.000017363 -0.000012440 0.000071091 10 6 0.000073689 0.000687437 0.000096051 11 6 -0.000134809 -0.001272282 -0.000020658 12 6 -0.000164965 0.001258906 0.000039462 13 6 0.000139543 -0.000668221 0.000076092 14 6 0.000101600 0.000022391 -0.000166436 15 6 -0.000067460 -0.000088877 -0.000055824 16 6 0.000023735 0.000031702 -0.000054204 17 6 -0.000067708 -0.000012219 0.000048883 18 6 0.000020958 -0.000000361 0.000033348 19 6 -0.000048081 0.000023415 0.000042399 20 1 -0.000017399 -0.000002489 0.000008550 21 1 -0.000010967 0.000008799 -0.000018807 22 1 0.000011414 -0.000003252 -0.000003381 23 1 0.000011510 -0.000020640 -0.000004210 24 1 0.000023685 0.000041107 -0.000062850 25 1 -0.000041479 0.000015758 -0.000061571 26 1 0.000105994 0.000083638 0.000075870 27 1 0.000025748 -0.000085190 -0.000066040 28 1 -0.000022003 -0.000017453 0.000056333 29 1 0.000008361 0.000001462 0.000008388 30 1 -0.000002788 -0.000016015 -0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272282 RMS 0.000220404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000588976 RMS 0.000093499 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.82D-05 DEPred=-5.59D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 6.7455D-01 5.5979D-01 Trust test= 8.61D-01 RLast= 1.87D-01 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00151 0.01231 0.01754 0.01837 Eigenvalues --- 0.01940 0.01967 0.02005 0.02043 0.02056 Eigenvalues --- 0.02063 0.02084 0.02098 0.02119 0.02125 Eigenvalues --- 0.02133 0.02134 0.02147 0.02162 0.02166 Eigenvalues --- 0.02168 0.02170 0.02193 0.02462 0.02679 Eigenvalues --- 0.02734 0.15582 0.15821 0.15935 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16051 0.16068 0.16211 Eigenvalues --- 0.21327 0.21496 0.21897 0.22000 0.22001 Eigenvalues --- 0.22010 0.22288 0.22775 0.23397 0.23732 Eigenvalues --- 0.25510 0.27012 0.34796 0.34896 0.35033 Eigenvalues --- 0.35070 0.35074 0.35090 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35216 0.35217 0.35356 Eigenvalues --- 0.35391 0.36890 0.38599 0.39719 0.41137 Eigenvalues --- 0.41386 0.42269 0.42297 0.44944 0.45188 Eigenvalues --- 0.45299 0.45389 0.46294 0.46494 0.47009 Eigenvalues --- 0.47028 0.54262 0.568351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.82202712D-06 EMin= 1.33493282D-03 Quartic linear search produced a step of -0.12859. Iteration 1 RMS(Cart)= 0.03217470 RMS(Int)= 0.00028982 Iteration 2 RMS(Cart)= 0.00048079 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00001 0.00000 0.00000 0.00000 2.63255 R2 2.63708 0.00005 -0.00001 0.00003 0.00002 2.63711 R3 2.05392 0.00000 0.00000 0.00000 0.00001 2.05392 R4 2.66164 0.00001 0.00003 -0.00004 -0.00001 2.66163 R5 2.05556 0.00000 0.00001 -0.00001 0.00000 2.05556 R6 2.66464 -0.00006 0.00002 -0.00001 0.00002 2.66466 R7 2.76460 -0.00004 -0.00003 0.00007 0.00004 2.76465 R8 2.62823 0.00005 -0.00002 0.00006 0.00005 2.62827 R9 2.05230 0.00005 0.00000 0.00005 0.00005 2.05235 R10 2.64310 -0.00001 0.00002 -0.00002 0.00000 2.64310 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 R13 2.55772 -0.00014 0.00000 -0.00012 -0.00012 2.55759 R14 2.05907 0.00004 0.00000 0.00003 0.00003 2.05910 R15 2.74958 -0.00009 0.00000 0.00000 0.00000 2.74958 R16 2.05731 0.00006 -0.00002 0.00006 0.00004 2.05735 R17 2.55773 -0.00015 0.00000 -0.00001 -0.00001 2.55771 R18 2.05712 0.00014 0.00001 0.00021 0.00022 2.05734 R19 2.76517 -0.00023 -0.00011 -0.00005 -0.00016 2.76501 R20 2.05904 0.00006 0.00002 0.00004 0.00006 2.05910 R21 2.66468 -0.00014 0.00002 -0.00016 -0.00013 2.66455 R22 2.66153 0.00008 0.00004 0.00009 0.00013 2.66166 R23 2.62843 -0.00002 -0.00004 -0.00002 -0.00006 2.62837 R24 2.05212 0.00006 0.00002 -0.00001 0.00001 2.05212 R25 2.64287 0.00007 0.00004 0.00003 0.00008 2.64295 R26 2.05412 0.00000 0.00000 0.00001 0.00002 2.05413 R27 2.63718 0.00000 -0.00001 -0.00001 -0.00003 2.63715 R28 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05329 R29 2.63243 0.00002 0.00001 0.00005 0.00006 2.63249 R30 2.05391 0.00000 0.00000 -0.00001 0.00000 2.05391 R31 2.05548 0.00001 0.00001 0.00002 0.00003 2.05551 A1 2.09608 0.00000 -0.00001 0.00003 0.00002 2.09609 A2 2.08975 0.00001 0.00000 0.00001 0.00002 2.08976 A3 2.09736 0.00000 0.00001 -0.00004 -0.00003 2.09733 A4 2.11841 -0.00003 0.00005 -0.00005 0.00000 2.11841 A5 2.08856 0.00003 -0.00001 0.00009 0.00008 2.08864 A6 2.07621 0.00000 -0.00004 -0.00004 -0.00008 2.07613 A7 2.05384 0.00006 -0.00005 0.00008 0.00002 2.05386 A8 2.07294 0.00013 -0.00015 0.00022 0.00007 2.07301 A9 2.15641 -0.00019 0.00020 -0.00029 -0.00010 2.15631 A10 2.11117 -0.00002 0.00001 -0.00002 -0.00001 2.11116 A11 2.09182 -0.00004 0.00009 -0.00005 0.00004 2.09186 A12 2.08013 0.00007 -0.00010 0.00009 0.00000 2.08013 A13 2.10319 -0.00001 0.00003 -0.00003 0.00000 2.10320 A14 2.08636 0.00001 -0.00002 0.00005 0.00003 2.08639 A15 2.09361 0.00000 -0.00001 -0.00002 -0.00003 2.09358 A16 2.08363 0.00001 -0.00002 0.00001 -0.00001 2.08362 A17 2.10063 0.00000 0.00002 -0.00001 0.00001 2.10064 A18 2.09891 -0.00001 0.00000 0.00000 0.00000 2.09891 A19 2.21945 -0.00025 0.00016 -0.00027 -0.00012 2.21933 A20 1.99769 0.00017 -0.00024 0.00063 0.00039 1.99808 A21 2.06576 0.00008 0.00011 -0.00029 -0.00018 2.06557 A22 2.21534 -0.00006 0.00035 -0.00065 -0.00028 2.21506 A23 2.06728 -0.00003 -0.00013 0.00025 0.00013 2.06741 A24 2.00052 0.00008 -0.00028 0.00044 0.00017 2.00069 A25 2.21507 -0.00012 0.00035 -0.00067 -0.00031 2.21476 A26 2.00032 0.00008 -0.00025 0.00038 0.00015 2.00046 A27 2.06775 0.00004 -0.00017 0.00033 0.00017 2.06793 A28 2.22049 -0.00022 0.00003 -0.00048 -0.00045 2.22004 A29 2.06517 0.00007 0.00013 -0.00014 -0.00001 2.06516 A30 1.99723 0.00015 -0.00014 0.00068 0.00054 1.99777 A31 2.15729 -0.00023 0.00007 -0.00059 -0.00052 2.15677 A32 2.07188 0.00020 -0.00001 0.00061 0.00060 2.07249 A33 2.05401 0.00003 -0.00006 -0.00002 -0.00008 2.05393 A34 2.11097 0.00001 0.00003 0.00011 0.00014 2.11111 A35 2.09207 -0.00005 0.00006 -0.00024 -0.00017 2.09190 A36 2.08009 0.00004 -0.00009 0.00014 0.00005 2.08014 A37 2.10313 0.00001 0.00003 -0.00003 0.00000 2.10313 A38 2.08649 -0.00001 -0.00003 0.00004 0.00001 2.08650 A39 2.09354 0.00000 0.00000 0.00000 -0.00001 2.09354 A40 2.08387 -0.00002 -0.00004 -0.00005 -0.00009 2.08378 A41 2.09888 0.00000 0.00000 -0.00002 -0.00002 2.09887 A42 2.10042 0.00002 0.00004 0.00007 0.00011 2.10053 A43 2.09590 0.00000 0.00001 0.00006 0.00007 2.09597 A44 2.09716 0.00002 0.00003 0.00002 0.00006 2.09722 A45 2.09013 -0.00002 -0.00004 -0.00009 -0.00013 2.09000 A46 2.11844 -0.00002 0.00004 -0.00006 -0.00002 2.11842 A47 2.07588 0.00003 0.00001 0.00006 0.00007 2.07594 A48 2.08886 -0.00001 -0.00005 0.00001 -0.00004 2.08882 D1 0.00317 0.00000 -0.00024 -0.00104 -0.00128 0.00189 D2 3.13990 0.00000 0.00004 -0.00016 -0.00011 3.13978 D3 -3.13872 0.00000 -0.00020 -0.00076 -0.00097 -3.13969 D4 -0.00200 -0.00001 0.00008 0.00012 0.00020 -0.00180 D5 0.00325 0.00000 -0.00016 -0.00047 -0.00063 0.00262 D6 3.13899 0.00001 0.00021 0.00064 0.00085 3.13984 D7 -3.13804 0.00001 -0.00020 -0.00074 -0.00094 -3.13898 D8 -0.00230 0.00001 0.00017 0.00037 0.00054 -0.00176 D9 -0.01028 -0.00001 0.00063 0.00222 0.00285 -0.00743 D10 3.13459 -0.00001 0.00041 0.00106 0.00147 3.13606 D11 3.13614 0.00000 0.00035 0.00134 0.00170 3.13784 D12 -0.00218 0.00000 0.00013 0.00018 0.00031 -0.00186 D13 0.01127 0.00000 -0.00064 -0.00196 -0.00260 0.00867 D14 -3.11818 0.00000 -0.00136 -0.00427 -0.00563 -3.12380 D15 -3.13377 0.00001 -0.00041 -0.00074 -0.00114 -3.13491 D16 0.01997 0.00000 -0.00112 -0.00305 -0.00417 0.01580 D17 -2.99474 -0.00006 -0.00941 -0.02392 -0.03333 -3.02807 D18 0.12018 -0.00004 -0.00801 -0.02086 -0.02886 0.09132 D19 0.15034 -0.00007 -0.00965 -0.02515 -0.03480 0.11554 D20 -3.01793 -0.00004 -0.00824 -0.02209 -0.03033 -3.04827 D21 -0.00521 0.00000 0.00026 0.00052 0.00078 -0.00443 D22 -3.13968 -0.00001 -0.00017 -0.00060 -0.00077 -3.14045 D23 3.12432 0.00000 0.00097 0.00282 0.00379 3.12811 D24 -0.01016 -0.00001 0.00054 0.00170 0.00224 -0.00792 D25 -0.00224 0.00000 0.00015 0.00072 0.00088 -0.00136 D26 -3.13798 -0.00001 -0.00022 -0.00039 -0.00060 -3.13859 D27 3.13221 0.00001 0.00059 0.00185 0.00243 3.13464 D28 -0.00354 0.00000 0.00022 0.00074 0.00095 -0.00258 D29 -3.11567 -0.00016 -0.00315 0.00276 -0.00039 -3.11606 D30 0.03622 0.00012 0.00024 -0.00272 -0.00247 0.03374 D31 0.05352 -0.00019 -0.00460 -0.00042 -0.00502 0.04850 D32 -3.07778 0.00009 -0.00121 -0.00589 -0.00710 -3.08488 D33 0.18849 0.00059 0.00000 0.00000 0.00000 0.18849 D34 -2.96321 0.00032 -0.00343 0.00490 0.00147 -2.96174 D35 -2.96305 0.00032 -0.00328 0.00529 0.00201 -2.96104 D36 0.16843 0.00005 -0.00671 0.01019 0.00348 0.17190 D37 -3.11839 -0.00015 -0.00293 0.00298 0.00005 -3.11835 D38 0.05082 -0.00018 -0.00410 0.00045 -0.00365 0.04717 D39 0.03366 0.00013 0.00062 -0.00208 -0.00147 0.03219 D40 -3.08032 0.00010 -0.00055 -0.00461 -0.00516 -3.08548 D41 0.13882 -0.00005 -0.00621 -0.01795 -0.02416 0.11466 D42 -3.00525 -0.00005 -0.00610 -0.01732 -0.02342 -3.02867 D43 -3.02947 -0.00002 -0.00508 -0.01552 -0.02059 -3.05006 D44 0.10964 -0.00002 -0.00497 -0.01489 -0.01985 0.08979 D45 -3.13338 0.00001 -0.00029 -0.00058 -0.00087 -3.13425 D46 0.01894 0.00002 -0.00070 -0.00193 -0.00262 0.01632 D47 0.01067 0.00001 -0.00040 -0.00121 -0.00161 0.00906 D48 -3.12019 0.00002 -0.00080 -0.00255 -0.00336 -3.12355 D49 3.13416 0.00000 0.00028 0.00097 0.00124 3.13541 D50 -0.00248 0.00000 0.00007 0.00021 0.00028 -0.00220 D51 -0.00976 0.00000 0.00038 0.00156 0.00194 -0.00782 D52 3.13677 0.00000 0.00017 0.00081 0.00098 3.13775 D53 -0.00491 0.00000 0.00017 0.00020 0.00037 -0.00454 D54 -3.13988 -0.00001 -0.00015 -0.00050 -0.00065 -3.14053 D55 3.12603 -0.00001 0.00058 0.00153 0.00211 3.12814 D56 -0.00895 -0.00002 0.00026 0.00083 0.00109 -0.00786 D57 -0.00214 0.00000 0.00008 0.00051 0.00059 -0.00155 D58 -3.13844 0.00000 -0.00014 -0.00011 -0.00025 -3.13870 D59 3.13281 0.00000 0.00040 0.00121 0.00161 3.13442 D60 -0.00350 0.00000 0.00018 0.00059 0.00077 -0.00273 D61 0.00307 0.00001 -0.00010 -0.00017 -0.00026 0.00281 D62 -3.13828 0.00001 -0.00010 -0.00041 -0.00050 -3.13879 D63 3.13937 0.00001 0.00012 0.00045 0.00058 3.13995 D64 -0.00198 0.00001 0.00012 0.00021 0.00034 -0.00164 D65 0.00303 0.00000 -0.00014 -0.00089 -0.00103 0.00200 D66 3.13965 0.00000 0.00007 -0.00013 -0.00006 3.13958 D67 -3.13880 0.00000 -0.00014 -0.00065 -0.00079 -3.13959 D68 -0.00219 0.00000 0.00007 0.00011 0.00018 -0.00201 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.131809 0.001800 NO RMS Displacement 0.032226 0.001200 NO Predicted change in Energy=-6.361702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021545 0.265797 0.008811 2 6 0 0.027559 0.289815 1.401674 3 6 0 1.204018 0.038972 2.134355 4 6 0 2.378796 -0.247557 1.409018 5 6 0 2.373497 -0.270141 0.018390 6 6 0 1.196031 -0.013043 -0.691363 7 1 0 1.195800 -0.034474 -1.777694 8 1 0 3.292157 -0.494775 -0.517486 9 1 0 3.302226 -0.462767 1.938620 10 6 0 1.147115 0.085641 3.595492 11 6 0 2.186579 -0.005694 4.457419 12 6 0 2.120779 0.011858 5.910839 13 6 0 1.007537 -0.080884 6.675045 14 6 0 0.930969 -0.037018 8.135564 15 6 0 2.034523 0.246861 8.966068 16 6 0 1.901923 0.265910 10.350477 17 6 0 0.664309 0.007943 10.948651 18 6 0 -0.441428 -0.267983 10.143242 19 6 0 -0.307878 -0.288452 8.756758 20 1 0 -1.173734 -0.506125 8.135413 21 1 0 -1.409702 -0.467662 10.594776 22 1 0 0.564623 0.026502 12.030462 23 1 0 2.767711 0.488472 10.968900 24 1 0 3.002579 0.462635 8.523838 25 1 0 0.049141 -0.225064 6.177071 26 1 0 3.085368 0.102572 6.407428 27 1 0 3.192055 -0.095835 4.049786 28 1 0 0.147330 0.229846 4.004064 29 1 0 -0.891515 0.509601 1.940385 30 1 0 -0.901236 0.465045 -0.529804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.442874 1.408474 0.000000 4 C 2.789399 2.411874 1.410076 0.000000 5 C 2.412260 2.780368 2.437322 1.390821 0.000000 6 C 1.395498 2.416166 2.826209 2.421886 1.398669 7 H 2.158851 3.402695 3.912747 3.405879 2.160654 8 H 3.398876 3.867345 3.417231 2.146337 1.086996 9 H 3.875285 3.402665 2.166224 1.086055 2.141711 10 C 3.763462 2.471423 1.462989 2.531546 3.798191 11 C 4.954917 3.753168 2.522706 3.064016 4.450826 12 C 6.269386 4.979095 3.886259 4.516664 5.904603 13 C 6.747670 5.376450 4.546519 5.444187 6.797993 14 C 8.183084 6.802076 6.007897 6.883817 8.247650 15 C 9.180681 7.826226 6.885148 7.581028 8.969010 16 C 10.511227 9.143024 8.248832 8.968877 10.356725 17 C 10.961740 9.572339 8.830859 9.695842 11.066583 18 C 10.159034 8.771892 8.181930 9.178276 10.508874 19 C 8.771675 7.385402 6.800680 7.823629 9.140524 20 H 8.250225 6.886208 6.477926 7.611288 8.861410 21 H 10.707431 9.335556 8.869438 9.938778 11.234391 22 H 12.036291 10.645604 9.916749 10.778748 12.151127 23 H 11.301088 9.953879 8.983116 9.596059 10.983833 24 H 9.023913 7.720481 6.651300 7.177335 8.560102 25 H 6.187822 4.803122 4.212720 5.306800 6.582857 26 H 7.096193 5.868801 4.669333 5.060231 6.439369 27 H 5.149019 4.144304 2.763935 2.767321 4.117350 28 H 3.997395 2.605835 2.156115 3.455664 4.592538 29 H 2.150372 1.087756 2.156473 3.398613 3.868121 30 H 1.086890 2.150343 3.422189 3.876267 3.400719 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157786 2.488918 0.000000 9 H 3.399282 4.293187 2.456335 0.000000 10 C 4.288270 5.374749 4.674899 2.773171 0.000000 11 C 5.243205 6.313407 5.119686 2.792478 1.353420 12 C 6.666697 7.744111 6.553790 4.171283 2.512826 13 C 7.369132 8.454962 7.557995 5.276850 3.087209 14 C 8.830938 9.916794 8.981092 6.648776 4.546868 15 C 9.697247 10.780122 9.595284 7.176048 5.445785 16 C 11.067897 12.152423 10.982897 8.558689 6.799416 17 C 11.652172 12.737509 11.774150 9.400044 7.369402 18 C 10.960609 12.035105 11.297886 9.020460 6.746966 19 C 9.571028 10.644258 9.950599 7.716880 5.375464 20 H 9.152644 10.203275 9.737400 7.644366 5.132972 21 H 11.591957 12.651257 12.066092 9.855522 7.472177 22 H 12.737546 13.822708 12.851543 10.468005 8.455265 23 H 11.776394 12.853795 11.540316 9.095962 7.560142 24 H 9.402650 10.470584 9.096484 6.656669 5.279532 25 H 6.966757 8.039243 7.443587 5.348226 2.822522 26 H 7.346822 8.401515 6.953705 4.509643 3.415274 27 H 5.144848 6.160220 4.585754 2.145646 2.102640 28 H 4.817241 5.881996 5.555126 3.833945 1.089631 29 H 3.399575 4.298490 4.955099 4.304993 2.659912 30 H 2.157128 2.490845 4.301854 4.962161 4.621446 11 12 13 14 15 11 C 0.000000 12 C 1.455014 0.000000 13 C 2.512699 1.353484 0.000000 14 C 3.886680 2.523378 1.463182 0.000000 15 C 4.518276 3.065468 2.531977 1.410020 0.000000 16 C 5.906177 4.452284 3.798552 2.437286 1.390875 17 C 6.667352 5.244128 4.288287 2.826056 2.421818 18 C 6.269274 4.955447 3.763363 2.442866 2.789469 19 C 4.978612 3.753374 2.471220 1.408489 2.411889 20 H 5.006972 4.008847 2.659219 2.156347 3.398512 21 H 7.128380 5.885024 4.621356 3.422268 3.876328 22 H 7.744853 6.314398 5.374774 3.912605 3.405829 23 H 6.556013 5.121491 4.675422 3.417244 2.146457 24 H 4.173841 2.794376 2.773742 2.166098 1.085938 25 H 2.752084 2.102069 1.089628 2.156079 3.455859 26 H 2.149901 1.088698 2.103012 2.765389 2.769790 27 H 1.088702 2.150058 3.415308 4.670070 5.062328 28 H 2.102272 2.752782 2.823233 4.213620 5.308792 29 H 4.009445 5.008609 5.135374 6.480777 7.615179 30 H 5.884607 7.128803 7.473373 8.871169 9.941724 16 17 18 19 20 16 C 0.000000 17 C 1.398588 0.000000 18 C 2.412319 1.395519 0.000000 19 C 2.780374 2.416070 1.393052 0.000000 20 H 3.868102 3.399555 2.150433 1.087730 0.000000 21 H 3.400687 2.157070 1.086880 2.150452 2.470957 22 H 2.160564 1.086552 2.158809 3.402586 4.298486 23 H 1.087000 2.157688 3.398898 3.867355 4.955084 24 H 2.141672 3.399114 3.875237 3.402574 4.304760 25 H 4.592513 4.816711 3.996625 2.605046 2.325838 26 H 4.120056 5.147154 5.150914 4.145645 4.636421 27 H 6.441585 7.348103 7.096622 5.868749 5.993396 28 H 6.584592 6.967338 6.187405 4.802494 4.399421 29 H 8.865231 9.155386 8.251913 6.887703 6.284084 30 H 11.237343 11.593740 10.708066 9.335956 8.723727 21 22 23 24 25 21 H 0.000000 22 H 2.490653 0.000000 23 H 4.301737 2.488760 0.000000 24 H 4.962103 4.293047 2.456453 0.000000 25 H 4.658669 5.881428 5.555303 3.834455 0.000000 26 H 6.169661 6.162666 4.588775 2.148416 3.062529 27 H 8.009452 8.402949 6.956697 4.512752 3.797361 28 H 6.807962 8.039810 7.445954 5.351167 2.222283 29 H 8.724794 10.206045 9.741892 7.649053 4.401599 30 H 11.175185 12.653116 12.069877 9.859423 6.808938 26 27 28 29 30 26 H 0.000000 27 H 2.368380 0.000000 28 H 3.797950 3.062435 0.000000 29 H 5.994643 4.635910 2.327280 0.000000 30 H 8.009344 6.167841 4.659482 2.470611 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3442676 0.1526887 0.1440961 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5336331477 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000113 -0.000477 -0.000064 Rot= 1.000000 0.000016 0.000012 -0.000032 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111127145 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002738 0.000027393 -0.000009876 2 6 -0.000012627 -0.000041869 -0.000007847 3 6 0.000055331 0.000076554 0.000035359 4 6 -0.000010644 0.000022856 -0.000033801 5 6 0.000000105 -0.000019659 0.000036140 6 6 -0.000019453 -0.000000496 -0.000000561 7 1 0.000002654 0.000003979 0.000001713 8 1 0.000002614 0.000008466 0.000000645 9 1 -0.000008992 -0.000040176 -0.000034112 10 6 0.000094647 0.000525716 0.000003191 11 6 -0.000128945 -0.001222351 0.000075292 12 6 -0.000140715 0.001214846 -0.000032767 13 6 0.000159994 -0.000524211 0.000102277 14 6 0.000022947 -0.000039595 -0.000151158 15 6 -0.000041091 -0.000031726 0.000053842 16 6 0.000032704 0.000030208 -0.000071230 17 6 -0.000062223 -0.000008672 0.000026892 18 6 0.000013067 -0.000019413 0.000017008 19 6 0.000007749 0.000022850 -0.000014186 20 1 -0.000005535 0.000003217 0.000009549 21 1 -0.000009000 0.000004781 -0.000011241 22 1 0.000004142 -0.000004290 -0.000002958 23 1 0.000003488 -0.000010890 -0.000008775 24 1 0.000031460 0.000045508 0.000023617 25 1 -0.000024186 -0.000004624 0.000008217 26 1 0.000027507 -0.000015955 -0.000032710 27 1 0.000015593 0.000016041 0.000040545 28 1 -0.000013827 -0.000000654 -0.000025385 29 1 0.000000574 -0.000006542 0.000002109 30 1 -0.000000077 -0.000011294 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222351 RMS 0.000202298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578907 RMS 0.000075365 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-06 DEPred=-6.36D-06 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 9.4145D-01 2.3838D-01 Trust test= 6.08D-01 RLast= 7.95D-02 DXMaxT set to 5.60D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00180 0.01272 0.01756 0.01827 Eigenvalues --- 0.01933 0.01968 0.02004 0.02043 0.02056 Eigenvalues --- 0.02062 0.02084 0.02097 0.02119 0.02125 Eigenvalues --- 0.02133 0.02136 0.02147 0.02160 0.02166 Eigenvalues --- 0.02169 0.02170 0.02216 0.02431 0.02679 Eigenvalues --- 0.02738 0.15637 0.15806 0.15961 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16057 0.16073 0.16315 Eigenvalues --- 0.21263 0.21533 0.21932 0.21999 0.22004 Eigenvalues --- 0.22012 0.22381 0.22923 0.23403 0.23732 Eigenvalues --- 0.25660 0.28341 0.34797 0.34895 0.35033 Eigenvalues --- 0.35071 0.35074 0.35121 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35215 0.35217 0.35363 Eigenvalues --- 0.35410 0.36848 0.38274 0.39735 0.41171 Eigenvalues --- 0.41374 0.42117 0.42379 0.44935 0.45189 Eigenvalues --- 0.45290 0.45308 0.46272 0.46530 0.47021 Eigenvalues --- 0.47059 0.54302 0.562781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.55133275D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77807 0.22193 Iteration 1 RMS(Cart)= 0.00582220 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00001 0.00000 -0.00002 -0.00002 2.63253 R2 2.63711 -0.00002 -0.00001 0.00000 -0.00001 2.63710 R3 2.05392 0.00000 0.00000 0.00000 -0.00001 2.05392 R4 2.66163 0.00002 0.00000 0.00006 0.00006 2.66169 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66466 0.00001 0.00000 -0.00002 -0.00002 2.66463 R7 2.76465 0.00001 -0.00001 -0.00003 -0.00004 2.76461 R8 2.62827 -0.00002 -0.00001 -0.00002 -0.00003 2.62825 R9 2.05235 -0.00002 -0.00001 0.00001 0.00000 2.05234 R10 2.64310 0.00001 0.00000 0.00000 0.00000 2.64311 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55759 -0.00001 0.00003 -0.00008 -0.00005 2.55754 R14 2.05910 0.00000 -0.00001 0.00003 0.00002 2.05913 R15 2.74958 -0.00008 0.00000 -0.00018 -0.00018 2.74940 R16 2.05735 0.00000 -0.00001 0.00004 0.00003 2.05738 R17 2.55771 -0.00009 0.00000 -0.00017 -0.00016 2.55755 R18 2.05734 0.00001 -0.00005 0.00010 0.00005 2.05739 R19 2.76501 -0.00013 0.00004 -0.00043 -0.00040 2.76461 R20 2.05910 0.00002 -0.00001 0.00008 0.00006 2.05916 R21 2.66455 0.00002 0.00003 -0.00002 0.00001 2.66456 R22 2.66166 0.00000 -0.00003 0.00005 0.00002 2.66168 R23 2.62837 -0.00004 0.00001 -0.00009 -0.00008 2.62829 R24 2.05212 0.00003 0.00000 0.00010 0.00009 2.05222 R25 2.64295 0.00005 -0.00002 0.00012 0.00011 2.64305 R26 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63715 -0.00002 0.00001 -0.00004 -0.00003 2.63712 R28 2.05329 0.00000 0.00000 -0.00001 -0.00001 2.05328 R29 2.63249 0.00000 -0.00001 0.00001 -0.00001 2.63248 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 -0.00001 0.00000 0.00000 2.05551 A1 2.09609 -0.00001 0.00000 -0.00005 -0.00005 2.09604 A2 2.08976 0.00001 0.00000 0.00003 0.00002 2.08979 A3 2.09733 0.00000 0.00001 0.00002 0.00003 2.09736 A4 2.11841 0.00003 0.00000 0.00006 0.00006 2.11847 A5 2.08864 -0.00001 -0.00002 0.00001 -0.00001 2.08863 A6 2.07613 -0.00002 0.00002 -0.00007 -0.00005 2.07608 A7 2.05386 -0.00003 -0.00001 -0.00003 -0.00004 2.05382 A8 2.07301 -0.00010 -0.00002 -0.00018 -0.00020 2.07281 A9 2.15631 0.00012 0.00002 0.00022 0.00024 2.15655 A10 2.11116 0.00000 0.00000 -0.00003 -0.00002 2.11114 A11 2.09186 0.00003 -0.00001 0.00009 0.00008 2.09194 A12 2.08013 -0.00003 0.00000 -0.00007 -0.00006 2.08006 A13 2.10320 0.00002 0.00000 0.00005 0.00005 2.10324 A14 2.08639 -0.00001 -0.00001 -0.00002 -0.00003 2.08637 A15 2.09358 -0.00001 0.00001 -0.00003 -0.00002 2.09356 A16 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A17 2.10064 0.00000 0.00000 0.00002 0.00002 2.10066 A18 2.09891 0.00000 0.00000 -0.00002 -0.00002 2.09889 A19 2.21933 0.00012 0.00003 0.00015 0.00018 2.21951 A20 1.99808 -0.00009 -0.00009 -0.00020 -0.00028 1.99779 A21 2.06557 -0.00003 0.00004 0.00004 0.00008 2.06566 A22 2.21506 0.00001 0.00006 0.00005 0.00011 2.21517 A23 2.06741 0.00004 -0.00003 0.00010 0.00007 2.06748 A24 2.00069 -0.00005 -0.00004 -0.00016 -0.00019 2.00050 A25 2.21476 -0.00003 0.00007 -0.00016 -0.00009 2.21468 A26 2.00046 -0.00003 -0.00003 -0.00011 -0.00015 2.00032 A27 2.06793 0.00006 -0.00004 0.00027 0.00023 2.06816 A28 2.22004 0.00012 0.00010 0.00023 0.00033 2.22036 A29 2.06516 -0.00004 0.00000 -0.00007 -0.00007 2.06509 A30 1.99777 -0.00008 -0.00012 -0.00016 -0.00028 1.99749 A31 2.15677 0.00010 0.00011 0.00015 0.00026 2.15703 A32 2.07249 -0.00008 -0.00013 -0.00006 -0.00020 2.07229 A33 2.05393 -0.00002 0.00002 -0.00009 -0.00007 2.05386 A34 2.11111 0.00000 -0.00003 0.00001 -0.00002 2.11109 A35 2.09190 0.00004 0.00004 0.00014 0.00018 2.09208 A36 2.08014 -0.00004 -0.00001 -0.00016 -0.00017 2.07997 A37 2.10313 0.00002 0.00000 0.00009 0.00009 2.10322 A38 2.08650 -0.00002 0.00000 -0.00009 -0.00010 2.08641 A39 2.09354 0.00000 0.00000 0.00001 0.00001 2.09355 A40 2.08378 -0.00002 0.00002 -0.00009 -0.00007 2.08371 A41 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A42 2.10053 0.00001 -0.00002 0.00010 0.00007 2.10060 A43 2.09597 -0.00001 -0.00002 -0.00001 -0.00003 2.09594 A44 2.09722 0.00002 -0.00001 0.00012 0.00010 2.09732 A45 2.09000 -0.00001 0.00003 -0.00011 -0.00008 2.08992 A46 2.11842 0.00003 0.00000 0.00009 0.00009 2.11851 A47 2.07594 0.00000 -0.00001 0.00004 0.00003 2.07597 A48 2.08882 -0.00002 0.00001 -0.00013 -0.00012 2.08870 D1 0.00189 0.00001 0.00028 0.00032 0.00060 0.00250 D2 3.13978 0.00001 0.00003 0.00013 0.00015 3.13994 D3 -3.13969 0.00000 0.00022 0.00001 0.00022 -3.13947 D4 -0.00180 0.00000 -0.00004 -0.00019 -0.00023 -0.00203 D5 0.00262 0.00000 0.00014 0.00014 0.00028 0.00290 D6 3.13984 0.00000 -0.00019 0.00008 -0.00011 3.13973 D7 -3.13898 0.00001 0.00021 0.00045 0.00066 -3.13832 D8 -0.00176 0.00001 -0.00012 0.00039 0.00027 -0.00149 D9 -0.00743 -0.00002 -0.00063 -0.00060 -0.00123 -0.00866 D10 3.13606 0.00000 -0.00033 -0.00004 -0.00037 3.13568 D11 3.13784 -0.00001 -0.00038 -0.00041 -0.00078 3.13706 D12 -0.00186 0.00000 -0.00007 0.00015 0.00008 -0.00178 D13 0.00867 0.00001 0.00058 0.00043 0.00101 0.00968 D14 -3.12380 0.00003 0.00125 0.00086 0.00211 -3.12170 D15 -3.13491 -0.00001 0.00025 -0.00015 0.00010 -3.13481 D16 0.01580 0.00001 0.00093 0.00027 0.00120 0.01700 D17 -3.02807 0.00001 0.00740 -0.00256 0.00484 -3.02323 D18 0.09132 -0.00001 0.00641 -0.00250 0.00391 0.09522 D19 0.11554 0.00003 0.00772 -0.00197 0.00575 0.12129 D20 -3.04827 0.00001 0.00673 -0.00191 0.00482 -3.04345 D21 -0.00443 0.00000 -0.00017 0.00001 -0.00016 -0.00459 D22 -3.14045 0.00000 0.00017 -0.00024 -0.00007 -3.14052 D23 3.12811 -0.00002 -0.00084 -0.00041 -0.00125 3.12686 D24 -0.00792 -0.00002 -0.00050 -0.00066 -0.00116 -0.00907 D25 -0.00136 -0.00001 -0.00019 -0.00030 -0.00050 -0.00186 D26 -3.13859 0.00000 0.00013 -0.00024 -0.00011 -3.13869 D27 3.13464 -0.00001 -0.00054 -0.00005 -0.00059 3.13404 D28 -0.00258 0.00000 -0.00021 0.00001 -0.00020 -0.00279 D29 -3.11606 -0.00017 0.00009 -0.00103 -0.00095 -3.11701 D30 0.03374 0.00014 0.00055 -0.00067 -0.00012 0.03362 D31 0.04850 -0.00015 0.00111 -0.00109 0.00002 0.04852 D32 -3.08488 0.00015 0.00158 -0.00073 0.00085 -3.08404 D33 0.18849 0.00058 0.00000 0.00000 0.00000 0.18850 D34 -2.96174 0.00029 -0.00033 -0.00034 -0.00066 -2.96241 D35 -2.96104 0.00028 -0.00045 -0.00035 -0.00080 -2.96184 D36 0.17190 -0.00001 -0.00077 -0.00069 -0.00146 0.17045 D37 -3.11835 -0.00016 -0.00001 -0.00059 -0.00060 -3.11895 D38 0.04717 -0.00015 0.00081 -0.00045 0.00036 0.04752 D39 0.03219 0.00014 0.00033 -0.00024 0.00009 0.03228 D40 -3.08548 0.00016 0.00115 -0.00010 0.00105 -3.08444 D41 0.11466 0.00002 0.00536 0.00072 0.00608 0.12074 D42 -3.02867 0.00002 0.00520 0.00051 0.00571 -3.02296 D43 -3.05006 0.00001 0.00457 0.00058 0.00516 -3.04491 D44 0.08979 0.00000 0.00441 0.00038 0.00478 0.09457 D45 -3.13425 0.00000 0.00019 0.00026 0.00045 -3.13380 D46 0.01632 0.00001 0.00058 0.00091 0.00150 0.01782 D47 0.00906 0.00001 0.00036 0.00047 0.00082 0.00989 D48 -3.12355 0.00002 0.00075 0.00112 0.00187 -3.12169 D49 3.13541 -0.00001 -0.00028 -0.00036 -0.00064 3.13477 D50 -0.00220 0.00000 -0.00006 -0.00018 -0.00024 -0.00245 D51 -0.00782 -0.00001 -0.00043 -0.00056 -0.00099 -0.00881 D52 3.13775 -0.00001 -0.00022 -0.00037 -0.00059 3.13716 D53 -0.00454 0.00000 -0.00008 -0.00004 -0.00012 -0.00466 D54 -3.14053 0.00000 0.00014 -0.00028 -0.00014 -3.14067 D55 3.12814 -0.00001 -0.00047 -0.00069 -0.00116 3.12698 D56 -0.00786 -0.00002 -0.00024 -0.00093 -0.00117 -0.00903 D57 -0.00155 -0.00001 -0.00013 -0.00031 -0.00044 -0.00199 D58 -3.13870 0.00000 0.00006 -0.00019 -0.00013 -3.13883 D59 3.13442 0.00000 -0.00036 -0.00007 -0.00043 3.13399 D60 -0.00273 0.00000 -0.00017 0.00005 -0.00012 -0.00285 D61 0.00281 0.00000 0.00006 0.00022 0.00028 0.00309 D62 -3.13879 0.00001 0.00011 0.00041 0.00052 -3.13826 D63 3.13995 0.00000 -0.00013 0.00010 -0.00003 3.13992 D64 -0.00164 0.00001 -0.00007 0.00029 0.00021 -0.00143 D65 0.00200 0.00001 0.00023 0.00022 0.00045 0.00245 D66 3.13958 0.00000 0.00001 0.00004 0.00005 3.13963 D67 -3.13959 0.00000 0.00018 0.00003 0.00021 -3.13939 D68 -0.00201 0.00000 -0.00004 -0.00015 -0.00019 -0.00220 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.025458 0.001800 NO RMS Displacement 0.005823 0.001200 NO Predicted change in Energy=-6.286020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022581 0.272216 0.009235 2 6 0 0.028925 0.295110 1.402107 3 6 0 1.204374 0.038523 2.134486 4 6 0 2.377417 -0.254098 1.408797 5 6 0 2.371743 -0.275816 0.018170 6 6 0 1.195585 -0.011951 -0.691271 7 1 0 1.195136 -0.032647 -1.777614 8 1 0 3.289074 -0.505172 -0.517984 9 1 0 3.299512 -0.475765 1.938057 10 6 0 1.147649 0.084839 3.595621 11 6 0 2.187072 -0.006416 4.457563 12 6 0 2.121468 0.011889 5.910886 13 6 0 1.008296 -0.080078 6.675134 14 6 0 0.931411 -0.036219 8.135425 15 6 0 2.033151 0.253803 8.966220 16 6 0 1.900111 0.271911 10.350557 17 6 0 0.663799 0.007001 10.948520 18 6 0 -0.440310 -0.274409 10.142806 19 6 0 -0.306333 -0.293744 8.756350 20 1 0 -1.170986 -0.515681 8.134840 21 1 0 -1.407725 -0.479048 10.593967 22 1 0 0.563865 0.024748 12.030316 23 1 0 2.764557 0.499178 10.969138 24 1 0 2.999960 0.476107 8.524371 25 1 0 0.049874 -0.224512 6.177209 26 1 0 3.086305 0.101865 6.407187 27 1 0 3.192625 -0.096338 4.050028 28 1 0 0.147878 0.229629 4.004049 29 1 0 -0.888995 0.518929 1.941123 30 1 0 -0.899339 0.476146 -0.529096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393074 0.000000 3 C 2.442936 1.408508 0.000000 4 C 2.789450 2.411864 1.410064 0.000000 5 C 2.412257 2.780294 2.437284 1.390808 0.000000 6 C 1.395492 2.416115 2.826221 2.421910 1.398671 7 H 2.158855 3.402660 3.912757 3.405884 2.160643 8 H 3.398863 3.867269 3.417188 2.146309 1.086997 9 H 3.875320 3.402679 2.166259 1.086053 2.141658 10 C 3.763382 2.471287 1.462969 2.531680 3.798240 11 C 4.954823 3.752909 2.522777 3.064727 4.451392 12 C 6.269177 4.978758 3.886254 4.517196 5.905041 13 C 6.747588 5.376313 4.546427 5.444178 6.797975 14 C 8.182668 6.801605 6.007609 6.883743 8.247532 15 C 9.179886 7.825244 6.885188 7.582290 8.970103 16 C 10.510379 9.142026 8.248779 8.969927 10.357638 17 C 10.961271 9.571838 8.830653 9.695926 11.066599 18 C 10.158854 8.771793 8.181449 9.177304 10.507897 19 C 8.771574 7.385394 6.800127 7.822443 9.139376 20 H 8.250506 6.886717 6.477170 7.609155 8.859391 21 H 10.707321 9.335608 8.868696 9.937064 11.232683 22 H 12.035806 10.645097 9.916547 10.778840 12.151149 23 H 11.299974 9.952558 8.983176 9.597782 10.985382 24 H 9.022965 7.719227 6.651786 7.179983 8.562447 25 H 6.188003 4.803337 4.212561 5.306230 6.582360 26 H 7.095718 5.868197 4.669224 5.060942 6.439936 27 H 5.149079 4.144118 2.764170 2.768674 4.118487 28 H 3.997005 2.605483 2.155916 3.455455 4.592198 29 H 2.150355 1.087755 2.156472 3.398586 3.868046 30 H 1.086887 2.150347 3.422249 3.876315 3.400725 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157775 2.488880 0.000000 9 H 3.399264 4.293129 2.456239 0.000000 10 C 4.288252 5.374728 4.674993 2.773501 0.000000 11 C 5.243431 6.313640 5.120472 2.793873 1.353392 12 C 6.666807 7.744230 6.554466 4.172406 2.512787 13 C 7.369101 8.454945 7.558016 5.276944 3.087073 14 C 8.830682 9.916546 8.981090 6.648945 4.546563 15 C 9.697386 10.780273 9.597058 7.178511 5.445733 16 C 11.067923 12.152460 10.984456 8.560813 6.799292 17 C 11.651949 12.737283 11.774342 9.400452 7.369213 18 C 10.960031 12.034515 11.296637 9.019131 6.746578 19 C 9.570408 10.643635 9.949117 7.715204 5.374990 20 H 9.151757 10.202382 9.734661 7.641143 5.132369 21 H 11.591031 12.650303 12.063833 9.853064 7.471597 22 H 12.737316 13.822472 12.851748 10.468428 8.455088 23 H 11.776590 12.854011 11.542869 9.099293 7.560081 24 H 9.403300 10.471252 9.100038 6.661482 5.279842 25 H 6.966624 8.039132 7.442902 5.347306 2.822305 26 H 7.346829 8.401522 6.954683 4.511346 3.415199 27 H 5.145407 6.160798 4.587285 2.148445 2.102673 28 H 4.816855 5.881595 5.554803 3.833889 1.089643 29 H 3.399530 4.298469 4.955023 4.304999 2.659646 30 H 2.157138 2.490882 4.301850 4.962189 4.621316 11 12 13 14 15 11 C 0.000000 12 C 1.454918 0.000000 13 C 2.512481 1.353397 0.000000 14 C 3.886417 2.523316 1.462971 0.000000 15 C 4.518783 3.066169 2.531972 1.410023 0.000000 16 C 5.906539 4.452785 3.798417 2.437240 1.390833 17 C 6.667314 5.244290 4.288134 2.826127 2.421890 18 C 6.268728 4.955181 3.763107 2.442935 2.789512 19 C 4.977871 3.752905 2.470903 1.408502 2.411854 20 H 5.005824 4.008061 2.658902 2.156376 3.398499 21 H 7.127510 5.884511 4.620994 3.422292 3.876372 22 H 7.744828 6.314564 5.374615 3.912670 3.405870 23 H 6.556655 5.122200 4.675303 3.417163 2.146356 24 H 4.175230 2.795989 2.774121 2.166253 1.085987 25 H 2.751792 2.101978 1.089662 2.155730 3.455540 26 H 2.149740 1.088725 2.103097 2.765762 2.771438 27 H 1.088718 2.149856 3.415075 4.669814 5.063193 28 H 2.102309 2.752906 2.823284 4.213415 5.308294 29 H 4.008821 5.007893 5.135113 6.480081 7.613227 30 H 5.884349 7.128406 7.473244 8.870630 9.940320 16 17 18 19 20 16 C 0.000000 17 C 1.398643 0.000000 18 C 2.412301 1.395502 0.000000 19 C 2.780262 2.416033 1.393049 0.000000 20 H 3.867989 3.399475 2.150355 1.087729 0.000000 21 H 3.400730 2.157119 1.086883 2.150404 2.470767 22 H 2.160609 1.086547 2.158833 3.402578 4.298430 23 H 1.086995 2.157741 3.398887 3.867237 4.954965 24 H 2.141569 3.399148 3.875315 3.402655 4.304900 25 H 4.592020 4.816214 3.996090 2.604543 2.325425 26 H 4.121425 5.147935 5.151062 4.145487 4.635803 27 H 6.442272 7.348117 7.095905 5.867805 5.991881 28 H 6.584092 6.967167 6.187435 4.802561 4.399809 29 H 8.863336 9.154586 8.252170 6.888197 6.285863 30 H 11.235901 11.593065 10.708106 9.336160 8.724752 21 22 23 24 25 21 H 0.000000 22 H 2.490798 0.000000 23 H 4.301815 2.488820 0.000000 24 H 4.962180 4.293009 2.456182 0.000000 25 H 4.658018 5.880917 5.554801 3.834455 0.000000 26 H 6.169512 6.163459 4.590509 2.151739 3.062568 27 H 8.008296 8.402978 6.957871 4.514926 3.797131 28 H 6.808020 8.039651 7.445275 5.350555 2.222267 29 H 8.725637 10.205236 9.739296 7.646239 4.402114 30 H 11.175570 12.652413 12.067893 9.857474 6.809291 26 27 28 29 30 26 H 0.000000 27 H 2.367865 0.000000 28 H 3.798124 3.062491 0.000000 29 H 5.993553 4.635262 2.326901 0.000000 30 H 8.008587 6.167680 4.659060 2.470611 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3439511 0.1526785 0.1441184 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5394092831 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000082 -0.000001 0.000016 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111127806 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001413 0.000003453 0.000000459 2 6 0.000002663 0.000007349 -0.000002581 3 6 0.000001691 -0.000019812 0.000008504 4 6 -0.000003094 0.000004580 -0.000003726 5 6 0.000000806 -0.000001531 0.000003783 6 6 -0.000002784 -0.000004776 -0.000001900 7 1 0.000001466 0.000002412 -0.000000298 8 1 0.000001096 0.000002519 -0.000000077 9 1 0.000001119 -0.000000013 -0.000006257 10 6 0.000058101 0.000565272 -0.000009514 11 6 -0.000063294 -0.001187337 0.000010291 12 6 -0.000049577 0.001187282 -0.000012374 13 6 0.000054109 -0.000560170 0.000035666 14 6 -0.000005114 0.000007970 -0.000028555 15 6 -0.000003434 -0.000002444 0.000006283 16 6 0.000003085 0.000002242 -0.000005476 17 6 -0.000011157 0.000001744 0.000004475 18 6 0.000004735 -0.000002464 0.000006952 19 6 0.000001089 -0.000004144 0.000001944 20 1 -0.000000135 -0.000001127 0.000000854 21 1 -0.000002691 0.000000948 -0.000003070 22 1 0.000002288 -0.000001541 -0.000000611 23 1 -0.000000050 -0.000000654 0.000000574 24 1 0.000002671 0.000001227 -0.000002603 25 1 -0.000000418 -0.000003813 -0.000004061 26 1 0.000003109 -0.000000192 0.000000992 27 1 0.000000982 0.000003735 0.000004144 28 1 0.000000241 0.000003477 -0.000003980 29 1 0.000000746 -0.000000794 0.000000673 30 1 0.000000340 -0.000003399 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187337 RMS 0.000196334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000569754 RMS 0.000067154 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.61D-07 DEPred=-6.29D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.57D-02 DXMaxT set to 5.60D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00146 0.00173 0.01291 0.01758 0.01797 Eigenvalues --- 0.01967 0.02004 0.02007 0.02042 0.02056 Eigenvalues --- 0.02063 0.02084 0.02097 0.02119 0.02125 Eigenvalues --- 0.02133 0.02143 0.02147 0.02156 0.02166 Eigenvalues --- 0.02168 0.02170 0.02260 0.02431 0.02687 Eigenvalues --- 0.02743 0.15538 0.15812 0.15955 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16050 0.16092 0.16316 Eigenvalues --- 0.21321 0.21495 0.21881 0.21999 0.22001 Eigenvalues --- 0.22028 0.22284 0.22843 0.23357 0.23720 Eigenvalues --- 0.25846 0.27694 0.34799 0.34894 0.35032 Eigenvalues --- 0.35071 0.35074 0.35115 0.35162 0.35164 Eigenvalues --- 0.35175 0.35177 0.35214 0.35217 0.35348 Eigenvalues --- 0.35403 0.36671 0.38161 0.39803 0.41146 Eigenvalues --- 0.41377 0.42085 0.42353 0.44932 0.45155 Eigenvalues --- 0.45281 0.45303 0.46248 0.46485 0.47024 Eigenvalues --- 0.47071 0.54296 0.563461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.68260359D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96132 0.00754 0.03114 Iteration 1 RMS(Cart)= 0.00084071 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00000 0.00000 2.63253 R2 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66169 0.00000 0.00000 0.00001 0.00001 2.66170 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66463 0.00000 0.00000 0.00000 0.00000 2.66464 R7 2.76461 0.00000 0.00000 0.00000 0.00000 2.76461 R8 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R9 2.05234 0.00000 0.00000 0.00000 0.00000 2.05234 R10 2.64311 0.00000 0.00000 0.00000 0.00000 2.64310 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55754 0.00000 0.00001 -0.00001 0.00000 2.55754 R14 2.05913 0.00000 0.00000 0.00000 0.00000 2.05912 R15 2.74940 0.00001 0.00001 0.00002 0.00003 2.74942 R16 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R17 2.55755 0.00000 0.00001 0.00000 0.00001 2.55756 R18 2.05739 0.00000 -0.00001 0.00002 0.00001 2.05740 R19 2.76461 -0.00002 0.00002 -0.00008 -0.00006 2.76456 R20 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R21 2.66456 0.00000 0.00000 0.00000 0.00000 2.66456 R22 2.66168 0.00000 0.00000 0.00001 0.00001 2.66169 R23 2.62829 0.00000 0.00000 -0.00001 0.00000 2.62829 R24 2.05222 0.00000 0.00000 0.00002 0.00001 2.05223 R25 2.64305 0.00001 -0.00001 0.00002 0.00001 2.64307 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63712 0.00000 0.00000 -0.00001 0.00000 2.63711 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08979 0.00000 0.00000 0.00001 0.00000 2.08979 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 2.11847 0.00000 0.00000 0.00002 0.00001 2.11848 A5 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A6 2.07608 0.00000 0.00000 -0.00002 -0.00001 2.07607 A7 2.05382 -0.00001 0.00000 -0.00002 -0.00002 2.05380 A8 2.07281 -0.00002 0.00001 -0.00004 -0.00004 2.07277 A9 2.15655 0.00002 -0.00001 0.00006 0.00005 2.15661 A10 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A11 2.09194 0.00001 0.00000 0.00003 0.00002 2.09196 A12 2.08006 -0.00001 0.00000 -0.00003 -0.00002 2.08004 A13 2.10324 0.00000 0.00000 0.00001 0.00001 2.10325 A14 2.08637 0.00000 0.00000 0.00000 0.00000 2.08636 A15 2.09356 0.00000 0.00000 -0.00001 -0.00001 2.09355 A16 2.08362 0.00000 0.00000 -0.00001 -0.00001 2.08362 A17 2.10066 0.00000 0.00000 0.00001 0.00001 2.10067 A18 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A19 2.21951 0.00002 0.00000 0.00005 0.00004 2.21956 A20 1.99779 -0.00001 0.00000 -0.00004 -0.00004 1.99775 A21 2.06566 -0.00001 0.00000 -0.00001 0.00000 2.06565 A22 2.21517 0.00001 0.00000 0.00002 0.00003 2.21520 A23 2.06748 0.00000 -0.00001 0.00000 0.00000 2.06748 A24 2.00050 -0.00001 0.00000 -0.00002 -0.00002 2.00048 A25 2.21468 0.00000 0.00001 -0.00002 -0.00001 2.21466 A26 2.00032 0.00000 0.00000 0.00000 0.00000 2.00032 A27 2.06816 0.00000 -0.00001 0.00002 0.00001 2.06817 A28 2.22036 0.00000 0.00000 -0.00001 0.00000 2.22036 A29 2.06509 0.00000 0.00000 -0.00003 -0.00003 2.06506 A30 1.99749 0.00000 -0.00001 0.00003 0.00003 1.99752 A31 2.15703 0.00000 0.00001 -0.00003 -0.00003 2.15700 A32 2.07229 0.00001 -0.00001 0.00006 0.00005 2.07234 A33 2.05386 0.00000 0.00001 -0.00002 -0.00002 2.05384 A34 2.11109 0.00000 0.00000 0.00001 0.00001 2.11110 A35 2.09208 0.00000 0.00000 -0.00002 -0.00002 2.09206 A36 2.07997 0.00000 0.00001 0.00000 0.00001 2.07998 A37 2.10322 0.00000 0.00000 0.00001 0.00001 2.10323 A38 2.08641 0.00000 0.00000 -0.00001 0.00000 2.08640 A39 2.09355 0.00000 0.00000 0.00000 0.00000 2.09354 A40 2.08371 0.00000 0.00001 -0.00002 -0.00001 2.08369 A41 2.09887 0.00000 0.00000 -0.00001 -0.00001 2.09885 A42 2.10060 0.00000 -0.00001 0.00003 0.00002 2.10063 A43 2.09594 0.00000 0.00000 0.00001 0.00000 2.09595 A44 2.09732 0.00000 -0.00001 0.00003 0.00002 2.09734 A45 2.08992 0.00000 0.00001 -0.00003 -0.00002 2.08990 A46 2.11851 0.00000 0.00000 0.00001 0.00001 2.11852 A47 2.07597 0.00000 0.00000 0.00001 0.00000 2.07597 A48 2.08870 0.00000 0.00001 -0.00002 -0.00001 2.08869 D1 0.00250 0.00000 0.00002 -0.00003 -0.00001 0.00248 D2 3.13994 0.00000 0.00000 -0.00002 -0.00002 3.13992 D3 -3.13947 0.00000 0.00002 -0.00007 -0.00005 -3.13952 D4 -0.00203 0.00000 0.00000 -0.00006 -0.00006 -0.00209 D5 0.00290 0.00000 0.00001 -0.00002 -0.00001 0.00289 D6 3.13973 0.00000 -0.00002 0.00008 0.00005 3.13978 D7 -3.13832 0.00000 0.00000 0.00002 0.00003 -3.13829 D8 -0.00149 0.00000 -0.00003 0.00012 0.00009 -0.00140 D9 -0.00866 0.00000 -0.00004 0.00007 0.00002 -0.00864 D10 3.13568 0.00000 -0.00003 -0.00011 -0.00014 3.13554 D11 3.13706 0.00000 -0.00002 0.00005 0.00003 3.13709 D12 -0.00178 0.00000 -0.00001 -0.00013 -0.00014 -0.00192 D13 0.00968 0.00000 0.00004 -0.00005 -0.00001 0.00967 D14 -3.12170 0.00000 0.00009 -0.00003 0.00006 -3.12164 D15 -3.13481 0.00000 0.00003 0.00014 0.00017 -3.13464 D16 0.01700 0.00000 0.00008 0.00015 0.00024 0.01724 D17 -3.02323 0.00000 0.00085 0.00021 0.00106 -3.02216 D18 0.09522 0.00000 0.00075 0.00017 0.00091 0.09614 D19 0.12129 0.00000 0.00086 0.00002 0.00089 0.12217 D20 -3.04345 0.00000 0.00076 -0.00002 0.00074 -3.04271 D21 -0.00459 0.00000 -0.00002 0.00000 -0.00002 -0.00461 D22 -3.14052 0.00000 0.00003 -0.00006 -0.00004 -3.14056 D23 3.12686 0.00000 -0.00007 -0.00002 -0.00009 3.12677 D24 -0.00907 0.00000 -0.00002 -0.00008 -0.00010 -0.00918 D25 -0.00186 0.00000 -0.00001 0.00004 0.00003 -0.00183 D26 -3.13869 0.00000 0.00002 -0.00006 -0.00004 -3.13873 D27 3.13404 0.00000 -0.00005 0.00010 0.00005 3.13409 D28 -0.00279 0.00000 -0.00002 0.00000 -0.00002 -0.00281 D29 -3.11701 -0.00014 0.00005 0.00012 0.00017 -3.11683 D30 0.03362 0.00015 0.00008 0.00005 0.00013 0.03375 D31 0.04852 -0.00014 0.00016 0.00017 0.00033 0.04885 D32 -3.08404 0.00015 0.00019 0.00010 0.00029 -3.08375 D33 0.18850 0.00057 0.00000 0.00000 0.00000 0.18850 D34 -2.96241 0.00029 -0.00002 0.00008 0.00006 -2.96234 D35 -2.96184 0.00029 -0.00003 0.00007 0.00004 -2.96180 D36 0.17045 0.00001 -0.00005 0.00016 0.00011 0.17055 D37 -3.11895 -0.00014 0.00002 0.00006 0.00009 -3.11886 D38 0.04752 -0.00014 0.00010 0.00011 0.00021 0.04773 D39 0.03228 0.00015 0.00004 -0.00002 0.00002 0.03230 D40 -3.08444 0.00015 0.00012 0.00002 0.00014 -3.08429 D41 0.12074 0.00000 0.00052 -0.00020 0.00031 0.12106 D42 -3.02296 0.00000 0.00051 -0.00008 0.00043 -3.02253 D43 -3.04491 0.00000 0.00044 -0.00025 0.00020 -3.04471 D44 0.09457 0.00000 0.00043 -0.00012 0.00031 0.09488 D45 -3.13380 0.00000 0.00001 0.00009 0.00010 -3.13370 D46 0.01782 0.00000 0.00002 0.00010 0.00012 0.01793 D47 0.00989 0.00000 0.00002 -0.00003 -0.00001 0.00987 D48 -3.12169 0.00000 0.00003 -0.00003 0.00001 -3.12168 D49 3.13477 0.00000 -0.00001 -0.00007 -0.00008 3.13469 D50 -0.00245 0.00000 0.00000 -0.00008 -0.00007 -0.00252 D51 -0.00881 0.00000 -0.00002 0.00005 0.00002 -0.00879 D52 3.13716 0.00000 -0.00001 0.00004 0.00003 3.13719 D53 -0.00466 0.00000 -0.00001 -0.00001 -0.00001 -0.00467 D54 -3.14067 0.00000 0.00003 -0.00006 -0.00004 -3.14070 D55 3.12698 0.00000 -0.00002 -0.00001 -0.00003 3.12695 D56 -0.00903 0.00000 0.00001 -0.00007 -0.00006 -0.00908 D57 -0.00199 0.00000 0.00000 0.00003 0.00002 -0.00197 D58 -3.13883 0.00000 0.00001 -0.00005 -0.00003 -3.13886 D59 3.13399 0.00000 -0.00003 0.00008 0.00005 3.13404 D60 -0.00285 0.00000 -0.00002 0.00001 -0.00001 -0.00286 D61 0.00309 0.00000 0.00000 -0.00001 -0.00001 0.00308 D62 -3.13826 0.00000 0.00000 0.00002 0.00002 -3.13824 D63 3.13992 0.00000 -0.00002 0.00006 0.00005 3.13997 D64 -0.00143 0.00000 -0.00002 0.00009 0.00008 -0.00135 D65 0.00245 0.00000 0.00001 -0.00003 -0.00001 0.00244 D66 3.13963 0.00000 0.00000 -0.00002 -0.00002 3.13961 D67 -3.13939 0.00000 0.00002 -0.00006 -0.00004 -3.13943 D68 -0.00220 0.00000 0.00000 -0.00005 -0.00005 -0.00225 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003651 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-1.300045D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022802 0.273142 0.009233 2 6 0 0.029172 0.295965 1.402104 3 6 0 1.204401 0.038362 2.134484 4 6 0 2.377202 -0.255177 1.408775 5 6 0 2.371510 -0.276808 0.018146 6 6 0 1.195569 -0.011959 -0.691289 7 1 0 1.195118 -0.032557 -1.777634 8 1 0 3.288661 -0.506852 -0.518021 9 1 0 3.299111 -0.477698 1.937998 10 6 0 1.147688 0.084855 3.595613 11 6 0 2.187097 -0.006126 4.457600 12 6 0 2.121464 0.012157 5.910936 13 6 0 1.008294 -0.080109 6.675154 14 6 0 0.931353 -0.036177 8.135409 15 6 0 2.032918 0.254609 8.966170 16 6 0 1.899918 0.272645 10.350511 17 6 0 0.663806 0.006911 10.948536 18 6 0 -0.440131 -0.275278 10.142862 19 6 0 -0.306187 -0.294554 8.756397 20 1 0 -1.170710 -0.517122 8.134934 21 1 0 -1.407407 -0.480550 10.594035 22 1 0 0.563928 0.024578 12.030337 23 1 0 2.764243 0.500478 10.969054 24 1 0 2.999556 0.477586 8.524271 25 1 0 0.049957 -0.224993 6.177186 26 1 0 3.086269 0.102448 6.407257 27 1 0 3.192687 -0.095824 4.050103 28 1 0 0.147903 0.229694 4.003989 29 1 0 -0.888557 0.520533 1.941135 30 1 0 -0.898958 0.477819 -0.529087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 C 2.442947 1.408511 0.000000 4 C 2.789451 2.411855 1.410064 0.000000 5 C 2.412251 2.780279 2.437286 1.390809 0.000000 6 C 1.395491 2.416111 2.826235 2.421917 1.398671 7 H 2.158858 3.402659 3.912772 3.405890 2.160644 8 H 3.398856 3.867255 3.417189 2.146309 1.086997 9 H 3.875319 3.402681 2.166272 1.086052 2.141642 10 C 3.763369 2.471260 1.462968 2.531717 3.798264 11 C 4.954810 3.752860 2.522804 3.064882 4.451520 12 C 6.269178 4.978734 3.886294 4.517336 5.905167 13 C 6.747628 5.376353 4.546447 5.444200 6.798000 14 C 8.182657 6.801591 6.007595 6.883752 8.247539 15 C 9.179740 7.825075 6.885138 7.582389 8.970183 16 C 10.510261 9.141893 8.248740 8.970007 10.357705 17 C 10.961301 9.571869 8.830670 9.695950 11.066624 18 C 10.159011 8.771968 8.181502 9.177257 10.507864 19 C 8.771738 7.385580 6.800179 7.822383 9.139333 20 H 8.250818 6.887076 6.477276 7.609041 8.859306 21 H 10.707548 9.335862 8.868754 9.936954 11.232593 22 H 12.035844 10.645137 9.916567 10.778859 12.151169 23 H 11.299772 9.952334 8.983110 9.597903 10.985481 24 H 9.022679 7.718901 6.651682 7.180150 8.562576 25 H 6.188095 4.803461 4.212545 5.306102 6.582253 26 H 7.095680 5.868121 4.669274 5.061175 6.440144 27 H 5.149072 4.144059 2.764215 2.768939 4.118709 28 H 3.996951 2.605436 2.155886 3.455432 4.592158 29 H 2.150354 1.087755 2.156466 3.398575 3.868032 30 H 1.086887 2.150348 3.422259 3.876315 3.400719 6 7 8 9 10 6 C 0.000000 7 H 1.086540 0.000000 8 H 2.157771 2.488876 0.000000 9 H 3.399258 4.293117 2.456214 0.000000 10 C 4.288263 5.374739 4.675026 2.773586 0.000000 11 C 5.243494 6.313704 5.120642 2.794163 1.353392 12 C 6.666876 7.744302 6.554632 4.172654 2.512816 13 C 7.369139 8.454986 7.558039 5.276985 3.087105 14 C 8.830684 9.916551 8.981106 6.648993 4.546558 15 C 9.697357 10.780245 9.597218 7.178768 5.445670 16 C 11.067902 12.152439 10.984589 8.561023 6.799246 17 C 11.651981 12.737317 11.774368 9.400504 7.369239 18 C 10.960095 12.034582 11.296546 9.019019 6.746653 19 C 9.570470 10.643700 9.949011 7.715068 5.375071 20 H 9.151867 10.202497 9.734460 7.640868 5.132521 21 H 11.591100 12.650376 12.063645 9.852832 7.471686 22 H 12.737350 13.822508 12.851765 10.468468 8.455115 23 H 11.776541 12.853961 11.543076 9.099609 7.560001 24 H 9.403221 10.471174 9.100315 6.661929 5.279708 25 H 6.966617 8.039128 7.442744 5.347109 2.822328 26 H 7.346917 8.401614 6.954975 4.511778 3.415223 27 H 5.145514 6.160909 4.587582 2.148986 2.102672 28 H 4.816808 5.881547 5.554767 3.833906 1.089642 29 H 3.399527 4.298470 4.955009 4.305001 2.659588 30 H 2.157136 2.490884 4.301843 4.962188 4.621292 11 12 13 14 15 11 C 0.000000 12 C 1.454932 0.000000 13 C 2.512488 1.353400 0.000000 14 C 3.886395 2.523287 1.462940 0.000000 15 C 4.518734 3.066118 2.531925 1.410023 0.000000 16 C 5.906486 4.452725 3.798378 2.437245 1.390832 17 C 6.667296 5.244255 4.288127 2.826150 2.421900 18 C 6.268730 4.955158 3.763114 2.442951 2.789508 19 C 4.977882 3.752893 2.470914 1.408506 2.411845 20 H 5.005873 4.008081 2.658946 2.156381 3.398493 21 H 7.127508 5.884480 4.620994 3.422296 3.876369 22 H 7.744802 6.314519 5.374607 3.912692 3.405873 23 H 6.556582 5.122126 4.675255 3.417167 2.146353 24 H 4.175150 2.795924 2.774056 2.166248 1.085994 25 H 2.751771 2.101968 1.089666 2.155724 3.455515 26 H 2.149758 1.088731 2.103111 2.765752 2.771414 27 H 1.088719 2.149855 3.415072 4.669787 5.063159 28 H 2.102305 2.752946 2.823362 4.213444 5.308214 29 H 4.008693 5.007794 5.135149 6.480049 7.612940 30 H 5.884301 7.128372 7.473285 8.870610 9.940102 16 17 18 19 20 16 C 0.000000 17 C 1.398650 0.000000 18 C 2.412295 1.395499 0.000000 19 C 2.780254 2.416038 1.393054 0.000000 20 H 3.867980 3.399473 2.150351 1.087728 0.000000 21 H 3.400736 2.157130 1.086883 2.150394 2.470737 22 H 2.160607 1.086545 2.158844 3.402591 4.298438 23 H 1.086996 2.157745 3.398882 3.867229 4.954957 24 H 2.141578 3.399165 3.875318 3.402649 4.304898 25 H 4.592019 4.816261 3.996161 2.604613 2.325542 26 H 4.121364 5.147880 5.151012 4.145458 4.635796 27 H 6.442216 7.348072 7.095864 5.867777 5.991875 28 H 6.584051 6.967246 6.187612 4.802750 4.400134 29 H 8.863106 9.154612 8.252438 6.888492 6.286453 30 H 11.235722 11.593094 10.708323 9.336389 8.725195 21 22 23 24 25 21 H 0.000000 22 H 2.490839 0.000000 23 H 4.301827 2.488813 0.000000 24 H 4.962184 4.293018 2.456188 0.000000 25 H 4.658087 5.880972 5.554786 3.834392 0.000000 26 H 6.169450 6.163384 4.590438 2.151743 3.062571 27 H 8.008241 8.402916 6.957803 4.514895 3.797093 28 H 6.808240 8.039739 7.445178 5.350357 2.222412 29 H 8.726056 10.205278 9.738926 7.645715 4.402357 30 H 11.175904 12.652454 12.067593 9.857064 6.809441 26 27 28 29 30 26 H 0.000000 27 H 2.367870 0.000000 28 H 3.798142 3.062482 0.000000 29 H 5.993353 4.635105 2.326845 0.000000 30 H 8.008484 6.167626 4.658999 2.470613 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3439471 0.1526752 0.1441203 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5380847607 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000008 -0.000020 0.000000 Rot= 1.000000 0.000001 0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111127818 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000497 -0.000000835 0.000001291 2 6 -0.000000814 -0.000000622 -0.000002126 3 6 0.000004136 0.000001583 0.000002105 4 6 -0.000001652 0.000000074 0.000001475 5 6 0.000000295 0.000000110 -0.000000365 6 6 0.000001468 0.000000710 -0.000000816 7 1 0.000000777 -0.000000240 0.000000145 8 1 0.000000744 0.000000163 0.000000422 9 1 0.000001282 0.000000273 0.000000322 10 6 0.000053798 0.000567036 -0.000005261 11 6 -0.000055259 -0.001200599 0.000014020 12 6 -0.000049915 0.001200976 -0.000020306 13 6 0.000050390 -0.000566930 0.000013162 14 6 -0.000003957 -0.000002123 -0.000004086 15 6 0.000001506 0.000001320 0.000005121 16 6 0.000001344 0.000000525 -0.000002034 17 6 -0.000003470 -0.000001136 -0.000000208 18 6 0.000001893 0.000000566 0.000001683 19 6 0.000001181 -0.000000027 0.000000369 20 1 -0.000000403 -0.000000747 -0.000000253 21 1 -0.000000967 -0.000000470 -0.000001249 22 1 0.000000044 0.000000060 -0.000000261 23 1 -0.000000896 0.000000982 0.000000349 24 1 -0.000001235 0.000000682 0.000000483 25 1 0.000000498 0.000000026 -0.000002341 26 1 -0.000000883 0.000000665 -0.000001190 27 1 0.000001034 0.000000164 -0.000000407 28 1 -0.000000884 -0.000000437 0.000000265 29 1 0.000000126 -0.000000772 -0.000000146 30 1 0.000000317 -0.000000976 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200976 RMS 0.000198289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000572819 RMS 0.000067390 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-08 DEPred=-1.30D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.07D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00150 0.00163 0.01286 0.01760 0.01814 Eigenvalues --- 0.01967 0.02004 0.02027 0.02054 0.02056 Eigenvalues --- 0.02063 0.02084 0.02098 0.02120 0.02126 Eigenvalues --- 0.02133 0.02147 0.02152 0.02164 0.02166 Eigenvalues --- 0.02168 0.02178 0.02258 0.02466 0.02690 Eigenvalues --- 0.02742 0.15241 0.15812 0.15965 0.15984 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16028 0.16078 0.16359 Eigenvalues --- 0.21304 0.21398 0.21966 0.21998 0.22010 Eigenvalues --- 0.22026 0.22614 0.23009 0.23229 0.23707 Eigenvalues --- 0.25899 0.28154 0.34802 0.34888 0.35048 Eigenvalues --- 0.35071 0.35076 0.35118 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35212 0.35217 0.35398 Eigenvalues --- 0.35416 0.36926 0.38040 0.39869 0.41169 Eigenvalues --- 0.41377 0.42115 0.42374 0.44918 0.45142 Eigenvalues --- 0.45295 0.45385 0.46191 0.46615 0.47033 Eigenvalues --- 0.47079 0.54406 0.562981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.12979628D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95700 0.04981 -0.00800 0.00120 Iteration 1 RMS(Cart)= 0.00010227 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66464 0.00000 0.00000 0.00000 0.00000 2.66463 R7 2.76461 0.00000 0.00000 -0.00001 -0.00001 2.76460 R8 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R9 2.05234 0.00000 0.00000 0.00000 0.00000 2.05234 R10 2.64310 0.00000 0.00000 0.00000 0.00000 2.64311 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55754 0.00000 0.00000 0.00000 0.00000 2.55754 R14 2.05912 0.00000 0.00000 0.00000 0.00000 2.05913 R15 2.74942 0.00000 0.00000 0.00000 -0.00001 2.74942 R16 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R17 2.55756 0.00000 0.00000 0.00001 0.00000 2.55756 R18 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R19 2.76456 0.00000 0.00000 0.00000 0.00000 2.76455 R20 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R21 2.66456 0.00000 0.00000 0.00001 0.00001 2.66457 R22 2.66169 0.00000 0.00000 0.00000 0.00000 2.66169 R23 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R24 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R25 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 2.11848 0.00000 0.00000 0.00000 0.00000 2.11848 A5 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A6 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A7 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 A8 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A9 2.15661 0.00000 0.00000 0.00000 0.00000 2.15661 A10 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A11 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A12 2.08004 0.00000 0.00000 0.00000 0.00000 2.08004 A13 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A14 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A15 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A16 2.08362 0.00000 0.00000 0.00000 0.00000 2.08361 A17 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A18 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A19 2.21956 0.00000 0.00000 -0.00001 -0.00001 2.21955 A20 1.99775 0.00000 0.00000 0.00000 0.00000 1.99776 A21 2.06565 0.00000 0.00000 0.00000 0.00000 2.06566 A22 2.21520 0.00000 0.00000 0.00000 0.00000 2.21520 A23 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A24 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A25 2.21466 0.00000 0.00000 -0.00001 -0.00001 2.21465 A26 2.00032 0.00000 0.00000 0.00000 0.00000 2.00032 A27 2.06817 0.00000 0.00000 0.00001 0.00001 2.06818 A28 2.22036 0.00000 0.00000 0.00000 0.00000 2.22036 A29 2.06506 0.00000 0.00000 -0.00002 -0.00001 2.06505 A30 1.99752 0.00000 0.00000 0.00002 0.00001 1.99754 A31 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A32 2.07234 0.00000 0.00000 0.00001 0.00001 2.07234 A33 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 A34 2.11110 0.00000 0.00000 0.00001 0.00000 2.11111 A35 2.09206 0.00000 0.00000 -0.00001 0.00000 2.09206 A36 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A37 2.10323 0.00000 0.00000 0.00000 0.00000 2.10322 A38 2.08640 0.00000 0.00000 0.00000 0.00000 2.08641 A39 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A40 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A41 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A42 2.10063 0.00000 0.00000 0.00001 0.00001 2.10063 A43 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A44 2.09734 0.00000 0.00000 0.00001 0.00001 2.09735 A45 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08989 A46 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A47 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A48 2.08869 0.00000 0.00000 0.00000 0.00000 2.08868 D1 0.00248 0.00000 0.00001 -0.00001 -0.00001 0.00248 D2 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D3 -3.13952 0.00000 0.00000 -0.00001 -0.00001 -3.13953 D4 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D5 0.00289 0.00000 0.00000 0.00002 0.00002 0.00291 D6 3.13978 0.00000 0.00000 0.00001 0.00000 3.13978 D7 -3.13829 0.00000 0.00000 0.00001 0.00002 -3.13827 D8 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00139 D9 -0.00864 0.00000 -0.00001 0.00000 -0.00001 -0.00865 D10 3.13554 0.00000 0.00000 0.00001 0.00002 3.13556 D11 3.13709 0.00000 -0.00001 -0.00001 -0.00002 3.13707 D12 -0.00192 0.00000 0.00001 0.00000 0.00001 -0.00191 D13 0.00967 0.00000 0.00001 0.00001 0.00002 0.00969 D14 -3.12164 0.00000 0.00002 0.00000 0.00002 -3.12162 D15 -3.13464 0.00000 -0.00001 -0.00001 -0.00001 -3.13465 D16 0.01724 0.00000 0.00000 -0.00001 -0.00001 0.01723 D17 -3.02216 0.00000 0.00003 -0.00003 0.00000 -3.02217 D18 0.09614 0.00000 0.00002 -0.00002 0.00000 0.09614 D19 0.12217 0.00000 0.00004 -0.00002 0.00003 0.12220 D20 -3.04271 0.00000 0.00004 -0.00001 0.00003 -3.04268 D21 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D22 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14055 D23 3.12677 0.00000 -0.00001 0.00000 -0.00001 3.12676 D24 -0.00918 0.00000 -0.00001 0.00000 0.00000 -0.00918 D25 -0.00183 0.00000 -0.00001 -0.00001 -0.00001 -0.00185 D26 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D27 3.13409 0.00000 -0.00001 -0.00001 -0.00002 3.13407 D28 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D29 -3.11683 -0.00015 -0.00001 0.00003 0.00002 -3.11682 D30 0.03375 0.00015 0.00000 0.00000 0.00000 0.03375 D31 0.04885 -0.00015 -0.00001 0.00002 0.00001 0.04886 D32 -3.08375 0.00015 0.00000 -0.00001 -0.00001 -3.08375 D33 0.18850 0.00057 0.00000 0.00000 0.00000 0.18850 D34 -2.96234 0.00029 -0.00001 0.00001 0.00000 -2.96234 D35 -2.96180 0.00029 -0.00001 0.00003 0.00002 -2.96178 D36 0.17055 0.00001 -0.00002 0.00004 0.00002 0.17057 D37 -3.11886 -0.00015 -0.00001 0.00002 0.00001 -3.11885 D38 0.04773 -0.00015 0.00000 0.00002 0.00002 0.04776 D39 0.03230 0.00015 0.00000 0.00000 0.00001 0.03230 D40 -3.08429 0.00015 0.00001 0.00001 0.00002 -3.08427 D41 0.12106 0.00000 0.00006 0.00010 0.00016 0.12122 D42 -3.02253 0.00000 0.00005 0.00010 0.00014 -3.02239 D43 -3.04471 0.00000 0.00005 0.00009 0.00014 -3.04457 D44 0.09488 0.00000 0.00004 0.00009 0.00013 0.09501 D45 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D46 0.01793 0.00000 0.00001 0.00001 0.00002 0.01795 D47 0.00987 0.00000 0.00001 0.00001 0.00002 0.00989 D48 -3.12168 0.00000 0.00002 0.00002 0.00003 -3.12164 D49 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D50 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D51 -0.00879 0.00000 -0.00001 0.00000 -0.00001 -0.00880 D52 3.13719 0.00000 -0.00001 0.00000 -0.00001 3.13718 D53 -0.00467 0.00000 0.00000 -0.00001 -0.00001 -0.00468 D54 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14070 D55 3.12695 0.00000 -0.00001 -0.00001 -0.00002 3.12692 D56 -0.00908 0.00000 -0.00001 0.00000 -0.00001 -0.00909 D57 -0.00197 0.00000 0.00000 -0.00001 -0.00001 -0.00198 D58 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D59 3.13404 0.00000 -0.00001 -0.00002 -0.00002 3.13402 D60 -0.00286 0.00000 0.00000 -0.00001 -0.00001 -0.00287 D61 0.00308 0.00000 0.00000 0.00001 0.00001 0.00309 D62 -3.13824 0.00000 0.00000 0.00001 0.00002 -3.13823 D63 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D64 -0.00135 0.00000 0.00000 0.00001 0.00000 -0.00135 D65 0.00244 0.00000 0.00000 -0.00001 0.00000 0.00243 D66 3.13961 0.00000 0.00000 -0.00001 0.00000 3.13961 D67 -3.13943 0.00000 0.00000 -0.00001 0.00000 -3.13943 D68 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-5.185205D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4101 -DE/DX = 0.0 ! ! R7 R(3,10) 1.463 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3534 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0896 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0887 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3534 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0887 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4629 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4085 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0941 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7362 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1697 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.38 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6695 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.761 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5645 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9594 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8606 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1774 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5075 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5399 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3824 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3595 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2576 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.1712 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.4628 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.3532 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.9214 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.4578 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.6189 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.8909 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.6098 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.4972 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2173 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.3194 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.4495 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5873 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7361 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6766 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9574 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8663 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1739 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.5059 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5422 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9511 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3869 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2555 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.357 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0888 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1688 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7424 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.382 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9446 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1423 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.904 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8815 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1198 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1654 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8961 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8107 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.08 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4949 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6532 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7418 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1101 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.554 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.8567 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.6018 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.9875 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -173.1573 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.5081 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 7.0001 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.3345 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.264 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9406 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.1507 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5259 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.105 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.836 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5702 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1608 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.5815 -DE/DX = -0.0001 ! ! D30 D(3,10,11,27) 1.9338 -DE/DX = 0.0001 ! ! D31 D(28,10,11,12) 2.7989 -DE/DX = -0.0001 ! ! D32 D(28,10,11,27) -176.6858 -DE/DX = 0.0001 ! ! D33 D(10,11,12,13) 10.8 -DE/DX = 0.0006 ! ! D34 D(10,11,12,26) -169.7298 -DE/DX = 0.0003 ! ! D35 D(27,11,12,13) -169.6984 -DE/DX = 0.0003 ! ! D36 D(27,11,12,26) 9.7718 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.6977 -DE/DX = -0.0001 ! ! D38 D(11,12,13,25) 2.7349 -DE/DX = -0.0001 ! ! D39 D(26,12,13,14) 1.8504 -DE/DX = 0.0001 ! ! D40 D(26,12,13,25) -176.717 -DE/DX = 0.0001 ! ! D41 D(12,13,14,15) 6.9361 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.1785 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -174.4493 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 5.4362 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.5477 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.0276 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.5657 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.859 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.6044 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1444 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5034 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7479 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.2677 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9491 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.1609 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5204 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1127 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8436 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5673 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1636 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1762 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8081 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9068 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0775 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1397 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8866 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8759 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01265509 RMS(Int)= 0.00369538 Iteration 2 RMS(Cart)= 0.00015720 RMS(Int)= 0.00369505 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00369505 Iteration 1 RMS(Cart)= 0.00644813 RMS(Int)= 0.00187837 Iteration 2 RMS(Cart)= 0.00328232 RMS(Int)= 0.00209998 Iteration 3 RMS(Cart)= 0.00166961 RMS(Int)= 0.00235248 Iteration 4 RMS(Cart)= 0.00084894 RMS(Int)= 0.00250605 Iteration 5 RMS(Cart)= 0.00043157 RMS(Int)= 0.00258933 Iteration 6 RMS(Cart)= 0.00021937 RMS(Int)= 0.00263287 Iteration 7 RMS(Cart)= 0.00011150 RMS(Int)= 0.00265529 Iteration 8 RMS(Cart)= 0.00005667 RMS(Int)= 0.00266676 Iteration 9 RMS(Cart)= 0.00002880 RMS(Int)= 0.00267260 Iteration 10 RMS(Cart)= 0.00001464 RMS(Int)= 0.00267558 Iteration 11 RMS(Cart)= 0.00000744 RMS(Int)= 0.00267710 Iteration 12 RMS(Cart)= 0.00000378 RMS(Int)= 0.00267787 Iteration 13 RMS(Cart)= 0.00000192 RMS(Int)= 0.00267826 Iteration 14 RMS(Cart)= 0.00000098 RMS(Int)= 0.00267846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031032 0.299009 0.004966 2 6 0 0.035624 0.324857 1.397791 3 6 0 1.203725 0.043124 2.132725 4 6 0 2.370988 -0.277817 1.409650 5 6 0 2.367098 -0.302477 0.019065 6 6 0 1.198413 -0.013416 -0.692942 7 1 0 1.199288 -0.036470 -1.779237 8 1 0 3.279858 -0.553878 -0.515040 9 1 0 3.286927 -0.519383 1.940919 10 6 0 1.145650 0.094160 3.593646 11 6 0 2.181418 -0.017714 4.457577 12 6 0 2.115782 0.023740 5.910448 13 6 0 1.006048 -0.089294 6.676901 14 6 0 0.930486 -0.040872 8.137086 15 6 0 2.026813 0.277297 8.964780 16 6 0 1.895655 0.298289 10.349254 17 6 0 0.666538 0.008286 10.950459 18 6 0 -0.432310 -0.301214 10.147824 19 6 0 -0.300182 -0.323439 8.761227 20 1 0 -1.160673 -0.567359 8.142154 21 1 0 -1.394203 -0.525534 10.601465 22 1 0 0.568022 0.028353 12.032343 23 1 0 2.755822 0.547472 10.965388 24 1 0 2.987685 0.519378 8.520330 25 1 0 0.050264 -0.256933 6.181126 26 1 0 3.080487 0.121692 6.405510 27 1 0 3.186802 -0.115205 4.051353 28 1 0 0.148604 0.261875 4.000017 29 1 0 -0.877843 0.570785 1.934773 30 1 0 -0.885140 0.522689 -0.535361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393072 0.000000 3 C 2.442958 1.408532 0.000000 4 C 2.789491 2.411904 1.410086 0.000000 5 C 2.412300 2.780325 2.437301 1.390810 0.000000 6 C 1.395516 2.416127 2.826237 2.421928 1.398690 7 H 2.158877 3.402672 3.912774 3.405896 2.160654 8 H 3.398926 3.867319 3.417221 2.146320 1.087015 9 H 3.875375 3.402749 2.166318 1.086068 2.141649 10 C 3.763371 2.471267 1.462966 2.531730 3.798275 11 C 4.954817 3.752875 2.522800 3.064873 4.451512 12 C 6.268706 4.978132 3.886312 4.518102 5.905758 13 C 6.753973 5.383516 4.550401 5.444496 6.798875 14 C 8.188767 6.808276 6.011162 6.884009 8.248306 15 C 9.179427 7.824732 6.885441 7.583310 8.970940 16 C 10.510999 9.142708 8.249559 8.970750 10.358378 17 C 10.967780 9.578713 8.834151 9.696084 11.067243 18 C 10.171161 8.784873 8.187612 9.176857 10.508494 19 C 8.784603 7.399544 6.806846 7.821951 9.140035 20 H 8.269497 6.907504 6.486625 7.608092 8.860018 21 H 10.723663 9.352817 8.876495 9.936171 11.233180 22 H 12.042400 10.651998 9.920019 10.778962 12.151748 23 H 11.296772 9.949269 8.982167 9.599027 10.986151 24 H 9.016750 7.712527 6.649123 7.181755 8.563416 25 H 6.201161 4.818609 4.220197 5.305957 6.583373 26 H 7.092079 5.864275 4.667451 5.061779 6.440150 27 H 5.148175 4.143062 2.763837 2.769583 4.119021 28 H 3.996953 2.605438 2.155902 3.455468 4.592188 29 H 2.150365 1.087774 2.156510 3.398644 3.868096 30 H 1.086902 2.150354 3.422283 3.876371 3.400785 6 7 8 9 10 6 C 0.000000 7 H 1.086540 0.000000 8 H 2.157815 2.488911 0.000000 9 H 3.399282 4.293134 2.456212 0.000000 10 C 4.288262 5.374739 4.675051 2.773627 0.000000 11 C 5.243487 6.313697 5.120641 2.794170 1.353405 12 C 6.666911 7.744343 6.555579 4.174173 2.512705 13 C 7.372744 8.458511 7.557121 5.274174 3.091861 14 C 8.834134 9.919966 8.980089 6.646372 4.550535 15 C 9.697544 10.780406 9.598332 7.180335 5.446014 16 C 11.068577 12.153077 10.985221 8.561794 6.800177 17 C 11.655563 12.740918 11.772984 9.397695 7.372897 18 C 10.966507 12.041054 11.293392 9.012968 6.753038 19 C 9.577224 10.650453 9.945800 7.708589 5.382259 20 H 9.161389 10.212015 9.729620 7.631432 5.142534 21 H 11.599463 12.658877 12.059201 9.844697 7.479599 22 H 12.740958 13.826150 12.850287 10.465624 8.458699 23 H 11.775261 12.852597 11.545034 9.102818 7.559148 24 H 9.400519 10.468448 9.103580 6.667625 5.276942 25 H 6.973547 8.045884 7.440235 5.340807 2.831641 26 H 7.344963 8.399643 6.956303 4.515104 3.413346 27 H 5.145132 6.160535 4.588359 2.151120 2.102291 28 H 4.816819 5.881557 5.554813 3.833969 1.089664 29 H 3.399560 4.298499 4.955091 4.305091 2.659616 30 H 2.157182 2.490929 4.301932 4.962260 4.621304 11 12 13 14 15 11 C 0.000000 12 C 1.454944 0.000000 13 C 2.512374 1.353417 0.000000 14 C 3.886406 2.523294 1.462940 0.000000 15 C 4.519493 3.066130 2.531944 1.410051 0.000000 16 C 5.907062 4.452733 3.798394 2.437267 1.390831 17 C 6.667313 5.244259 4.288133 2.826156 2.421908 18 C 6.268242 4.955171 3.763122 2.442961 2.789543 19 C 4.977270 3.752913 2.470926 1.408524 2.411892 20 H 5.004777 4.008125 2.658983 2.156423 3.398562 21 H 7.126732 5.884499 4.621007 3.422315 3.876419 22 H 7.744821 6.314521 5.374613 3.912698 3.405875 23 H 6.557514 5.122145 4.675286 3.417206 2.146364 24 H 4.176662 2.795954 2.774094 2.166293 1.086009 25 H 2.751303 2.102001 1.089688 2.155748 3.455558 26 H 2.149931 1.088732 2.102729 2.765372 2.772058 27 H 1.088723 2.150029 3.413190 4.667943 5.063734 28 H 2.102347 2.752498 2.832709 4.221177 5.308181 29 H 4.008733 5.006699 5.145146 6.489442 7.612107 30 H 5.884321 7.127618 7.481166 8.878368 9.939435 16 17 18 19 20 16 C 0.000000 17 C 1.398671 0.000000 18 C 2.412343 1.395521 0.000000 19 C 2.780301 2.416055 1.393055 0.000000 20 H 3.868046 3.399506 2.150362 1.087747 0.000000 21 H 3.400803 2.157177 1.086899 2.150395 2.470728 22 H 2.160617 1.086545 2.158864 3.402607 4.298468 23 H 1.087015 2.157789 3.398950 3.867295 4.955041 24 H 2.141582 3.399187 3.875367 3.402711 4.304985 25 H 4.592061 4.816292 3.996189 2.604641 2.325588 26 H 4.121666 5.147482 5.150097 4.144450 4.634454 27 H 6.442173 7.346063 7.092215 5.863901 5.986621 28 H 6.585311 6.974325 6.200811 4.818000 4.422571 29 H 8.863974 9.164285 8.271220 6.908966 6.317195 30 H 11.236459 11.601568 10.724472 9.353324 8.750051 21 22 23 24 25 21 H 0.000000 22 H 2.490890 0.000000 23 H 4.301917 2.488844 0.000000 24 H 4.962249 4.293030 2.456188 0.000000 25 H 4.658114 5.881003 5.554843 3.834447 0.000000 26 H 6.168289 6.162990 4.591207 2.153887 3.062019 27 H 8.003620 8.400882 6.959078 4.518197 3.793928 28 H 6.824909 8.046658 7.442819 5.344149 2.244119 29 H 8.751006 10.214973 9.734273 7.636394 4.424705 30 H 11.197625 12.661091 12.063351 9.849078 6.825979 26 27 28 29 30 26 H 0.000000 27 H 2.368434 0.000000 28 H 3.794995 3.061939 0.000000 29 H 5.988118 4.633770 2.326854 0.000000 30 H 8.003917 6.166487 4.659002 2.470613 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3465561 0.1524714 0.1441052 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.4338263146 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000354 0.001475 -0.000015 Rot= 1.000000 -0.000077 0.000000 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111155432 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019175 0.000015767 -0.000015914 2 6 0.000021545 0.000009416 0.000031612 3 6 -0.000018101 -0.000203084 -0.000088355 4 6 -0.000018413 0.000009350 0.000023107 5 6 -0.000005759 0.000012515 -0.000020467 6 6 0.000000221 -0.000003645 0.000014842 7 1 0.000000082 -0.000001425 -0.000000650 8 1 -0.000011187 0.000003891 0.000003315 9 1 -0.000009313 -0.000017448 0.000008911 10 6 -0.000095633 0.000059354 0.000165985 11 6 0.000079996 0.001493322 -0.000067567 12 6 0.000076941 -0.001490657 0.000074117 13 6 -0.000080558 -0.000064972 -0.000185325 14 6 -0.000014337 0.000206023 0.000093501 15 6 -0.000021232 -0.000019149 -0.000031689 16 6 -0.000008286 -0.000015893 0.000021996 17 6 -0.000006009 0.000002008 -0.000016632 18 6 0.000023355 -0.000007241 0.000026720 19 6 0.000023906 -0.000007137 -0.000032824 20 1 0.000008809 0.000007593 0.000001887 21 1 0.000010293 0.000002984 -0.000002581 22 1 -0.000001129 0.000000844 0.000000173 23 1 -0.000011996 -0.000002512 -0.000003672 24 1 -0.000019485 0.000019242 -0.000009221 25 1 0.000019125 -0.000023932 -0.000117273 26 1 0.000002869 0.000626560 -0.000028641 27 1 -0.000005878 -0.000621466 0.000027453 28 1 0.000019571 0.000023753 0.000128394 29 1 0.000011032 -0.000009760 -0.000003979 30 1 0.000010396 -0.000004303 0.000002779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493322 RMS 0.000246880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672648 RMS 0.000115569 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.00163 0.01288 0.01760 0.01814 Eigenvalues --- 0.01967 0.02004 0.02027 0.02054 0.02058 Eigenvalues --- 0.02063 0.02084 0.02098 0.02120 0.02126 Eigenvalues --- 0.02133 0.02147 0.02152 0.02164 0.02166 Eigenvalues --- 0.02168 0.02178 0.02258 0.02467 0.02690 Eigenvalues --- 0.02742 0.15241 0.15811 0.15965 0.15982 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16027 0.16076 0.16357 Eigenvalues --- 0.21305 0.21398 0.21966 0.21998 0.22010 Eigenvalues --- 0.22026 0.22615 0.23010 0.23230 0.23707 Eigenvalues --- 0.25899 0.28154 0.34802 0.34888 0.35048 Eigenvalues --- 0.35071 0.35076 0.35118 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35212 0.35217 0.35398 Eigenvalues --- 0.35416 0.36926 0.38040 0.39869 0.41169 Eigenvalues --- 0.41377 0.42115 0.42375 0.44918 0.45142 Eigenvalues --- 0.45295 0.45385 0.46191 0.46615 0.47033 Eigenvalues --- 0.47079 0.54406 0.562981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.70056646D-05 EMin= 1.49776637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03899915 RMS(Int)= 0.00039598 Iteration 2 RMS(Cart)= 0.00072699 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001822 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00001 0.00000 -0.00003 -0.00003 2.63250 R2 2.63714 -0.00002 0.00000 0.00010 0.00010 2.63724 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66174 -0.00004 0.00000 -0.00011 -0.00011 2.66163 R5 2.05559 -0.00001 0.00000 -0.00004 -0.00004 2.05555 R6 2.66468 -0.00003 0.00000 -0.00023 -0.00023 2.66445 R7 2.76461 0.00005 0.00000 0.00014 0.00014 2.76474 R8 2.62825 0.00001 0.00000 0.00015 0.00015 2.62840 R9 2.05237 0.00000 0.00000 0.00012 0.00012 2.05249 R10 2.64314 -0.00002 0.00000 -0.00011 -0.00011 2.64303 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 R13 2.55757 -0.00011 0.00000 -0.00030 -0.00030 2.55727 R14 2.05917 0.00003 0.00000 0.00010 0.00010 2.05926 R15 2.74945 -0.00023 0.00000 -0.00034 -0.00034 2.74911 R16 2.05739 0.00004 0.00000 0.00028 0.00028 2.05767 R17 2.55759 -0.00009 0.00000 -0.00016 -0.00016 2.55743 R18 2.05741 0.00005 0.00000 0.00030 0.00030 2.05771 R19 2.76456 0.00005 0.00000 -0.00001 -0.00001 2.76454 R20 2.05921 0.00004 0.00000 0.00009 0.00009 2.05930 R21 2.66461 -0.00005 0.00000 -0.00020 -0.00020 2.66441 R22 2.66173 -0.00004 0.00000 -0.00013 -0.00013 2.66159 R23 2.62829 0.00001 0.00000 0.00003 0.00003 2.62832 R24 2.05226 -0.00001 0.00000 -0.00002 -0.00002 2.05224 R25 2.64310 -0.00002 0.00000 -0.00001 -0.00001 2.64310 R26 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R27 2.63715 -0.00003 0.00000 -0.00007 -0.00007 2.63709 R28 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 R29 2.63249 0.00001 0.00000 0.00007 0.00007 2.63256 R30 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05554 -0.00001 0.00000 0.00000 0.00000 2.05554 A1 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A2 2.08978 0.00000 0.00000 0.00006 0.00006 2.08984 A3 2.09738 0.00000 0.00000 -0.00006 -0.00006 2.09731 A4 2.11847 0.00000 0.00000 -0.00021 -0.00021 2.11826 A5 2.08862 0.00001 0.00000 0.00017 0.00017 2.08879 A6 2.07609 0.00000 0.00000 0.00004 0.00004 2.07612 A7 2.05382 0.00001 0.00000 0.00030 0.00030 2.05412 A8 2.07276 0.00001 0.00000 0.00069 0.00069 2.07345 A9 2.15660 -0.00002 0.00000 -0.00099 -0.00099 2.15561 A10 2.11113 0.00000 0.00000 -0.00011 -0.00011 2.11102 A11 2.09198 -0.00001 0.00000 -0.00036 -0.00036 2.09162 A12 2.08002 0.00001 0.00000 0.00046 0.00046 2.08048 A13 2.10324 0.00000 0.00000 -0.00009 -0.00009 2.10315 A14 2.08636 0.00000 0.00000 0.00009 0.00009 2.08644 A15 2.09357 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08363 -0.00001 0.00000 0.00009 0.00009 2.08373 A17 2.10066 0.00000 0.00000 -0.00005 -0.00005 2.10061 A18 2.09888 0.00000 0.00000 -0.00005 -0.00005 2.09883 A19 2.21954 0.00002 0.00000 -0.00081 -0.00082 2.21872 A20 1.99775 0.00012 0.00000 0.00188 0.00188 1.99964 A21 2.06567 -0.00014 0.00000 -0.00115 -0.00115 2.06452 A22 2.21498 -0.00048 0.00000 -0.00318 -0.00327 2.21172 A23 2.06684 0.00028 0.00000 0.00176 0.00167 2.06851 A24 2.00072 0.00021 0.00000 0.00225 0.00216 2.00288 A25 2.21444 -0.00048 0.00000 -0.00358 -0.00367 2.21077 A26 2.00056 0.00021 0.00000 0.00202 0.00193 2.00249 A27 2.06752 0.00029 0.00000 0.00241 0.00232 2.06984 A28 2.22035 0.00002 0.00000 -0.00018 -0.00018 2.22017 A29 2.06506 -0.00013 0.00000 -0.00155 -0.00155 2.06351 A30 1.99753 0.00011 0.00000 0.00165 0.00165 1.99918 A31 2.15700 -0.00002 0.00000 -0.00081 -0.00081 2.15619 A32 2.07233 0.00001 0.00000 0.00074 0.00074 2.07307 A33 2.05386 0.00001 0.00000 0.00008 0.00008 2.05393 A34 2.11110 0.00000 0.00000 0.00009 0.00009 2.11119 A35 2.09207 -0.00002 0.00000 -0.00050 -0.00050 2.09158 A36 2.07997 0.00001 0.00000 0.00039 0.00039 2.08036 A37 2.10321 0.00000 0.00000 -0.00012 -0.00012 2.10309 A38 2.08640 0.00001 0.00000 0.00012 0.00012 2.08652 A39 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A40 2.08371 -0.00001 0.00000 -0.00001 -0.00001 2.08370 A41 2.09884 0.00000 0.00000 -0.00010 -0.00010 2.09874 A42 2.10063 0.00000 0.00000 0.00010 0.00010 2.10073 A43 2.09594 0.00000 0.00000 0.00009 0.00009 2.09603 A44 2.09736 0.00000 0.00000 0.00009 0.00009 2.09746 A45 2.08988 0.00000 0.00000 -0.00018 -0.00018 2.08970 A46 2.11851 0.00000 0.00000 -0.00014 -0.00014 2.11837 A47 2.07599 0.00000 0.00000 0.00007 0.00007 2.07606 A48 2.08868 0.00001 0.00000 0.00007 0.00007 2.08875 D1 0.00248 0.00000 0.00000 0.00045 0.00045 0.00292 D2 3.13992 0.00000 0.00000 -0.00034 -0.00034 3.13958 D3 -3.13953 0.00000 0.00000 0.00016 0.00016 -3.13937 D4 -0.00209 0.00000 0.00000 -0.00062 -0.00062 -0.00271 D5 0.00291 0.00000 0.00000 0.00091 0.00091 0.00381 D6 3.13978 0.00000 0.00000 -0.00026 -0.00026 3.13953 D7 -3.13827 0.00000 0.00000 0.00120 0.00120 -3.13707 D8 -0.00139 0.00000 0.00000 0.00003 0.00003 -0.00136 D9 -0.00865 0.00000 0.00000 -0.00202 -0.00202 -0.01067 D10 3.13556 -0.00002 0.00000 -0.00118 -0.00118 3.13437 D11 3.13707 0.00000 0.00000 -0.00125 -0.00125 3.13582 D12 -0.00191 -0.00001 0.00000 -0.00041 -0.00041 -0.00232 D13 0.00969 0.00000 0.00000 0.00230 0.00230 0.01199 D14 -3.12162 0.00001 0.00000 0.00459 0.00458 -3.11703 D15 -3.13465 0.00002 0.00000 0.00142 0.00142 -3.13324 D16 0.01723 0.00002 0.00000 0.00370 0.00370 0.02093 D17 -3.02217 0.00000 0.00000 0.02472 0.02472 -2.99745 D18 0.09614 0.00006 0.00000 0.02045 0.02045 0.11658 D19 0.12220 -0.00002 0.00000 0.02561 0.02561 0.14781 D20 -3.04268 0.00005 0.00000 0.02134 0.02134 -3.02134 D21 -0.00461 0.00000 0.00000 -0.00101 -0.00101 -0.00562 D22 -3.14055 0.00000 0.00000 0.00004 0.00004 -3.14052 D23 3.12676 0.00000 0.00000 -0.00329 -0.00329 3.12348 D24 -0.00918 0.00000 0.00000 -0.00224 -0.00224 -0.01142 D25 -0.00185 0.00000 0.00000 -0.00063 -0.00063 -0.00248 D26 -3.13873 0.00000 0.00000 0.00054 0.00054 -3.13819 D27 3.13407 0.00000 0.00000 -0.00168 -0.00168 3.13239 D28 -0.00281 0.00000 0.00000 -0.00052 -0.00052 -0.00333 D29 -3.13278 0.00035 0.00000 0.02068 0.02068 -3.11210 D30 0.04971 -0.00007 0.00000 -0.00565 -0.00564 0.04407 D31 0.03290 0.00028 0.00000 0.02506 0.02506 0.05796 D32 -3.06779 -0.00014 0.00000 -0.00126 -0.00126 -3.06906 D33 0.25132 -0.00015 0.00000 0.00000 0.00000 0.25133 D34 -2.93039 0.00026 0.00000 0.02580 0.02580 -2.90459 D35 -2.92984 0.00026 0.00000 0.02546 0.02547 -2.90437 D36 0.17164 0.00067 0.00000 0.05126 0.05126 0.22290 D37 -3.13481 0.00035 0.00000 0.02008 0.02008 -3.11473 D38 0.03180 0.00028 0.00000 0.02385 0.02385 0.05565 D39 0.04826 -0.00007 0.00000 -0.00659 -0.00659 0.04167 D40 -3.06831 -0.00014 0.00000 -0.00281 -0.00282 -3.07113 D41 0.12122 -0.00002 0.00000 0.01736 0.01736 0.13857 D42 -3.02239 -0.00001 0.00000 0.01714 0.01714 -3.00525 D43 -3.04457 0.00004 0.00000 0.01367 0.01367 -3.03090 D44 0.09501 0.00006 0.00000 0.01345 0.01345 0.10846 D45 -3.13370 0.00002 0.00000 0.00147 0.00147 -3.13223 D46 0.01795 0.00002 0.00000 0.00338 0.00338 0.02134 D47 0.00989 0.00000 0.00000 0.00168 0.00168 0.01158 D48 -3.12164 0.00001 0.00000 0.00360 0.00360 -3.11805 D49 3.13469 -0.00002 0.00000 -0.00097 -0.00097 3.13372 D50 -0.00252 -0.00001 0.00000 -0.00046 -0.00046 -0.00298 D51 -0.00880 0.00000 0.00000 -0.00117 -0.00117 -0.00997 D52 3.13718 0.00000 0.00000 -0.00067 -0.00067 3.13651 D53 -0.00468 0.00000 0.00000 -0.00094 -0.00094 -0.00562 D54 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D55 3.12692 -0.00001 0.00000 -0.00284 -0.00284 3.12408 D56 -0.00909 0.00000 0.00000 -0.00192 -0.00192 -0.01101 D57 -0.00198 0.00000 0.00000 -0.00037 -0.00037 -0.00234 D58 -3.13886 0.00000 0.00000 0.00046 0.00046 -3.13840 D59 3.13402 0.00000 0.00000 -0.00130 -0.00130 3.13272 D60 -0.00287 0.00000 0.00000 -0.00047 -0.00047 -0.00334 D61 0.00309 0.00000 0.00000 0.00087 0.00087 0.00397 D62 -3.13823 0.00000 0.00000 0.00088 0.00088 -3.13735 D63 3.13997 0.00000 0.00000 0.00005 0.00005 3.14002 D64 -0.00135 0.00000 0.00000 0.00005 0.00005 -0.00130 D65 0.00243 0.00000 0.00000 -0.00009 -0.00009 0.00235 D66 3.13961 0.00000 0.00000 -0.00060 -0.00060 3.13901 D67 -3.13943 0.00000 0.00000 -0.00009 -0.00009 -3.13952 D68 -0.00226 0.00000 0.00000 -0.00060 -0.00060 -0.00286 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.145467 0.001800 NO RMS Displacement 0.039135 0.001200 NO Predicted change in Energy=-4.390787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036039 0.337327 0.012485 2 6 0 0.045133 0.368521 1.405164 3 6 0 1.205141 0.050637 2.138059 4 6 0 2.358343 -0.314549 1.413651 5 6 0 2.350088 -0.344247 0.023104 6 6 0 1.190348 -0.017378 -0.687058 7 1 0 1.187489 -0.044966 -1.773248 8 1 0 3.251863 -0.630157 -0.512271 9 1 0 3.265559 -0.588739 1.944176 10 6 0 1.154310 0.110467 3.598989 11 6 0 2.193526 -0.006496 4.457843 12 6 0 2.128380 0.020338 5.910900 13 6 0 1.016709 -0.104821 6.672496 14 6 0 0.933334 -0.048626 8.131970 15 6 0 2.015777 0.310879 8.960840 16 6 0 1.879741 0.335998 10.344788 17 6 0 0.658727 0.010018 10.944065 18 6 0 -0.427060 -0.339246 10.140035 19 6 0 -0.289785 -0.366152 8.753984 20 1 0 -1.139907 -0.641702 8.133857 21 1 0 -1.382905 -0.591042 10.592008 22 1 0 0.556138 0.033840 12.025488 23 1 0 2.729173 0.617410 10.961917 24 1 0 2.968728 0.583716 8.517174 25 1 0 0.067389 -0.293488 6.171780 26 1 0 3.089539 0.142298 6.407876 27 1 0 3.195931 -0.121281 4.048390 28 1 0 0.162222 0.294074 4.010725 29 1 0 -0.857853 0.647763 1.943537 30 1 0 -0.873439 0.589604 -0.526527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.442756 1.408476 0.000000 4 C 2.789499 2.411969 1.409965 0.000000 5 C 2.412360 2.780458 2.437185 1.390889 0.000000 6 C 1.395566 2.416159 2.825974 2.421880 1.398632 7 H 2.158895 3.402683 3.912515 3.405863 2.160575 8 H 3.398959 3.867432 3.417134 2.146431 1.087001 9 H 3.875413 3.402650 2.166037 1.086130 2.142050 10 C 3.763643 2.471787 1.463038 2.531014 3.797842 11 C 4.953199 3.751677 2.522215 3.064175 4.450337 12 C 6.266552 4.976224 3.884278 4.515560 5.903238 13 C 6.746329 5.377063 4.541013 5.431337 6.785989 14 C 8.178027 6.798002 6.000891 6.872930 8.237007 15 C 9.164776 7.808649 6.875696 7.580802 8.967947 16 C 10.495509 9.125991 8.239351 8.967579 10.354763 17 C 10.954191 9.565336 8.823036 9.686218 11.056835 18 C 10.160683 8.776211 8.176045 9.160178 10.491181 19 C 8.775810 7.393042 6.795511 7.803571 9.121275 20 H 8.264262 6.906532 6.475197 7.583267 8.834753 21 H 10.714549 9.346558 8.864479 9.915423 11.211506 22 H 12.028086 10.637877 9.908720 10.769420 12.141599 23 H 11.279250 9.929629 8.972423 9.600804 10.987543 24 H 8.999506 7.692490 6.639844 7.186062 8.566975 25 H 6.191592 4.812419 4.205211 5.280975 6.558925 26 H 7.089635 5.860606 4.668050 5.068100 6.445838 27 H 5.146238 4.141748 2.764447 2.771417 4.119234 28 H 4.000464 2.609253 2.157271 3.455164 4.592965 29 H 2.150436 1.087752 2.156465 3.398638 3.868208 30 H 1.086888 2.150368 3.422133 3.876363 3.400778 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 2.157752 2.488805 0.000000 9 H 3.399463 4.293402 2.456834 0.000000 10 C 4.288104 5.374587 4.674475 2.772123 0.000000 11 C 5.241803 6.311901 5.119675 2.794063 1.353248 12 C 6.664411 7.741813 6.553052 4.171217 2.510352 13 C 7.362122 8.447683 7.542730 5.258186 3.084109 14 C 8.822827 9.908478 8.968649 6.634741 4.541151 15 C 9.688705 10.771876 9.599651 7.183651 5.434311 16 C 11.059012 12.143769 10.985987 8.564223 6.788440 17 C 11.643298 12.728419 11.763581 9.388935 7.362461 18 C 10.951966 12.025792 11.273453 8.992764 6.744499 19 C 9.562724 10.635229 9.923530 7.685278 5.374621 20 H 9.144857 10.194292 9.697593 7.597572 5.137530 21 H 11.583093 12.641387 12.032773 9.818005 7.472074 22 H 12.728459 13.813397 12.841466 10.457601 8.448051 23 H 11.767308 12.845230 11.553641 9.113844 7.546515 24 H 9.393713 10.462354 9.115072 6.683343 5.263518 25 H 6.955639 8.027443 7.411528 5.309246 2.822025 26 H 7.346462 8.401407 6.965018 4.526590 3.411154 27 H 5.143698 6.158825 4.589304 2.156636 2.103304 28 H 4.819046 5.883915 5.554960 3.831539 1.089714 29 H 3.399642 4.298580 4.955183 4.304819 2.660453 30 H 2.157176 2.490866 4.301876 4.962274 4.621820 11 12 13 14 15 11 C 0.000000 12 C 1.454764 0.000000 13 C 2.509832 1.353331 0.000000 14 C 3.884464 2.523101 1.462933 0.000000 15 C 4.517665 3.065815 2.531296 1.409947 0.000000 16 C 5.905241 4.452058 3.798008 2.437249 1.390845 17 C 6.665355 5.243352 4.288081 2.826080 2.421835 18 C 6.266219 4.954307 3.763410 2.442839 2.789376 19 C 4.975240 3.752335 2.471398 1.408455 2.411800 20 H 5.002833 4.007684 2.659851 2.156403 3.398478 21 H 7.124642 5.883509 4.621377 3.422129 3.876237 22 H 7.742862 6.313502 5.374558 3.912616 3.405785 23 H 6.555848 5.121544 4.674749 3.417198 2.146440 24 H 4.174620 2.795755 2.772598 2.165887 1.085999 25 H 2.745979 2.101006 1.089734 2.156888 3.455479 26 H 2.151187 1.088892 2.104214 2.767340 2.774709 27 H 1.088873 2.151434 3.411043 4.669074 5.070670 28 H 2.101536 2.747977 2.823879 4.206747 5.285791 29 H 4.007581 5.005119 5.142317 6.479970 7.590374 30 H 5.882649 7.125689 7.475347 8.867995 9.921460 16 17 18 19 20 16 C 0.000000 17 C 1.398668 0.000000 18 C 2.412304 1.395487 0.000000 19 C 2.780380 2.416120 1.393093 0.000000 20 H 3.868124 3.399572 2.150438 1.087747 0.000000 21 H 3.400791 2.157192 1.086885 2.150307 2.470652 22 H 2.160550 1.086539 2.158889 3.402693 4.298572 23 H 1.087003 2.157775 3.398895 3.867359 4.955105 24 H 2.141828 3.399270 3.875167 3.402387 4.304587 25 H 4.592915 4.818351 3.999204 2.607802 2.329928 26 H 4.123155 5.148141 5.150473 4.145187 4.634855 27 H 6.448728 7.348809 7.090961 5.861126 5.980082 28 H 6.562925 6.956897 6.190056 4.810271 4.423961 29 H 8.841528 9.149658 8.266943 6.908900 6.329481 30 H 11.217388 11.586972 10.716229 9.347834 8.751535 21 22 23 24 25 21 H 0.000000 22 H 2.491030 0.000000 23 H 4.301904 2.488739 0.000000 24 H 4.962026 4.293160 2.456682 0.000000 25 H 4.661578 5.883190 5.555200 3.832510 0.000000 26 H 6.168266 6.163396 4.592917 2.158376 3.062522 27 H 8.000335 8.403968 6.968528 4.529755 3.784999 28 H 6.817927 8.028656 7.417065 5.316809 2.241513 29 H 8.752506 10.199118 9.705609 7.606545 4.429454 30 H 11.192644 12.645380 12.040096 9.826027 6.821460 26 27 28 29 30 26 H 0.000000 27 H 2.376546 0.000000 28 H 3.786628 3.062243 0.000000 29 H 5.980612 4.631954 2.332148 0.000000 30 H 7.999451 6.164008 4.663323 2.470798 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367116 0.1527115 0.1445463 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7279924265 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000337 0.003023 0.000114 Rot= 1.000000 -0.000151 -0.000009 0.000018 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111196722 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007307 -0.000011810 -0.000016767 2 6 0.000022602 0.000005546 0.000025383 3 6 -0.000061622 -0.000024819 -0.000063537 4 6 0.000025299 -0.000007685 -0.000001562 5 6 0.000010543 0.000018698 -0.000008548 6 6 -0.000006145 -0.000011640 0.000018272 7 1 -0.000002315 -0.000000511 -0.000001514 8 1 -0.000003018 -0.000004280 -0.000001002 9 1 -0.000020073 0.000026683 -0.000007873 10 6 0.000017712 0.000528900 0.000006772 11 6 0.000003532 -0.001129999 -0.000020338 12 6 -0.000068755 0.001136170 0.000029947 13 6 0.000044745 -0.000525204 -0.000093546 14 6 0.000002993 0.000000266 0.000133191 15 6 0.000007006 0.000015657 -0.000051254 16 6 -0.000018529 -0.000017992 0.000041775 17 6 0.000044708 0.000021699 -0.000019573 18 6 -0.000026313 -0.000004855 -0.000019133 19 6 -0.000005681 -0.000001239 -0.000027872 20 1 0.000006700 0.000005046 -0.000000181 21 1 0.000009644 -0.000008050 0.000018122 22 1 -0.000014428 -0.000000106 0.000004343 23 1 -0.000004215 0.000001262 -0.000003652 24 1 0.000001614 -0.000017803 0.000004641 25 1 0.000018544 0.000014086 0.000027121 26 1 -0.000017293 -0.000008022 0.000022706 27 1 -0.000010576 0.000001344 0.000002172 28 1 0.000029717 -0.000016555 0.000004494 29 1 0.000002020 0.000003713 -0.000001336 30 1 0.000004277 0.000011501 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136170 RMS 0.000188155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513402 RMS 0.000062780 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.13D-05 DEPred=-4.39D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 9.4145D-01 2.8987D-01 Trust test= 9.40D-01 RLast= 9.66D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00170 0.01314 0.01760 0.01815 Eigenvalues --- 0.01967 0.02003 0.02026 0.02052 0.02056 Eigenvalues --- 0.02063 0.02084 0.02099 0.02119 0.02126 Eigenvalues --- 0.02133 0.02147 0.02153 0.02165 0.02166 Eigenvalues --- 0.02168 0.02179 0.02250 0.02460 0.02690 Eigenvalues --- 0.02753 0.15249 0.15814 0.15965 0.15982 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16028 0.16077 0.16356 Eigenvalues --- 0.21289 0.21349 0.21950 0.21996 0.22008 Eigenvalues --- 0.22020 0.22618 0.22977 0.23233 0.23701 Eigenvalues --- 0.25899 0.28153 0.34802 0.34891 0.35048 Eigenvalues --- 0.35071 0.35076 0.35118 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35212 0.35217 0.35397 Eigenvalues --- 0.35418 0.36924 0.38059 0.39887 0.41169 Eigenvalues --- 0.41378 0.42116 0.42371 0.44915 0.45141 Eigenvalues --- 0.45293 0.45385 0.46192 0.46613 0.47033 Eigenvalues --- 0.47079 0.54413 0.563101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.69404380D-07 EMin= 1.50948734D-03 Quartic linear search produced a step of -0.05311. Iteration 1 RMS(Cart)= 0.00870473 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00001 0.00000 0.00003 0.00003 2.63253 R2 2.63724 -0.00001 -0.00001 -0.00004 -0.00005 2.63719 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66163 -0.00003 0.00001 -0.00007 -0.00006 2.66157 R5 2.05555 0.00000 0.00000 -0.00001 0.00000 2.05555 R6 2.66445 0.00001 0.00001 0.00004 0.00005 2.66450 R7 2.76474 0.00006 -0.00001 0.00016 0.00015 2.76489 R8 2.62840 0.00000 -0.00001 -0.00002 -0.00003 2.62837 R9 2.05249 -0.00003 -0.00001 -0.00008 -0.00009 2.05240 R10 2.64303 -0.00001 0.00001 -0.00001 -0.00001 2.64303 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55727 0.00006 0.00002 0.00010 0.00011 2.55738 R14 2.05926 -0.00003 -0.00001 -0.00009 -0.00009 2.05917 R15 2.74911 0.00008 0.00002 0.00021 0.00023 2.74933 R16 2.05767 -0.00001 -0.00001 -0.00004 -0.00005 2.05762 R17 2.55743 0.00000 0.00001 -0.00003 -0.00002 2.55740 R18 2.05771 -0.00001 -0.00002 -0.00002 -0.00003 2.05767 R19 2.76454 0.00008 0.00000 0.00024 0.00025 2.76479 R20 2.05930 -0.00003 0.00000 -0.00010 -0.00011 2.05919 R21 2.66441 -0.00001 0.00001 -0.00005 -0.00004 2.66438 R22 2.66159 -0.00001 0.00001 -0.00004 -0.00003 2.66156 R23 2.62832 0.00002 0.00000 0.00005 0.00005 2.62836 R24 2.05224 0.00000 0.00000 -0.00002 -0.00002 2.05222 R25 2.64310 -0.00002 0.00000 -0.00006 -0.00006 2.64304 R26 2.05414 0.00000 0.00000 -0.00002 -0.00002 2.05412 R27 2.63709 0.00001 0.00000 0.00003 0.00003 2.63712 R28 2.05326 0.00001 0.00000 0.00002 0.00002 2.05328 R29 2.63256 0.00000 0.00000 -0.00001 -0.00001 2.63255 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 A1 2.09603 0.00000 0.00000 0.00001 0.00001 2.09604 A2 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A3 2.09731 0.00000 0.00000 -0.00001 -0.00001 2.09730 A4 2.11826 0.00000 0.00001 0.00000 0.00001 2.11828 A5 2.08879 0.00000 -0.00001 -0.00001 -0.00002 2.08877 A6 2.07612 0.00000 0.00000 0.00001 0.00000 2.07613 A7 2.05412 0.00000 -0.00002 -0.00001 -0.00003 2.05409 A8 2.07345 0.00001 -0.00004 -0.00005 -0.00009 2.07336 A9 2.15561 -0.00001 0.00005 0.00007 0.00012 2.15573 A10 2.11102 0.00001 0.00001 0.00003 0.00004 2.11106 A11 2.09162 -0.00001 0.00002 -0.00001 0.00001 2.09163 A12 2.08048 0.00000 -0.00002 -0.00002 -0.00004 2.08044 A13 2.10315 -0.00001 0.00001 -0.00003 -0.00003 2.10312 A14 2.08644 0.00001 0.00000 0.00003 0.00002 2.08646 A15 2.09358 0.00000 0.00000 0.00001 0.00001 2.09358 A16 2.08373 0.00000 -0.00001 0.00002 0.00001 2.08374 A17 2.10061 0.00000 0.00000 -0.00002 -0.00002 2.10059 A18 2.09883 0.00000 0.00000 0.00001 0.00001 2.09884 A19 2.21872 0.00005 0.00004 0.00041 0.00045 2.21917 A20 1.99964 -0.00001 -0.00010 -0.00006 -0.00016 1.99947 A21 2.06452 -0.00004 0.00006 -0.00033 -0.00027 2.06425 A22 2.21172 -0.00005 0.00017 -0.00036 -0.00018 2.21154 A23 2.06851 0.00002 -0.00009 0.00026 0.00018 2.06868 A24 2.00288 0.00003 -0.00011 0.00011 0.00000 2.00288 A25 2.21077 0.00000 0.00019 -0.00010 0.00010 2.21087 A26 2.00249 0.00003 -0.00010 0.00018 0.00009 2.00257 A27 2.06984 -0.00003 -0.00012 -0.00007 -0.00019 2.06965 A28 2.22017 0.00000 0.00001 0.00010 0.00011 2.22028 A29 2.06351 0.00002 0.00008 0.00007 0.00016 2.06367 A30 1.99918 -0.00001 -0.00009 -0.00016 -0.00025 1.99894 A31 2.15619 0.00000 0.00004 0.00008 0.00012 2.15630 A32 2.07307 -0.00003 -0.00004 -0.00020 -0.00024 2.07283 A33 2.05393 0.00003 0.00000 0.00013 0.00012 2.05405 A34 2.11119 -0.00002 0.00000 -0.00008 -0.00008 2.11111 A35 2.09158 0.00001 0.00003 0.00009 0.00012 2.09170 A36 2.08036 0.00001 -0.00002 -0.00001 -0.00003 2.08033 A37 2.10309 -0.00001 0.00001 -0.00002 -0.00001 2.10308 A38 2.08652 0.00000 -0.00001 0.00000 -0.00001 2.08651 A39 2.09356 0.00000 0.00000 0.00002 0.00002 2.09357 A40 2.08370 0.00001 0.00000 0.00007 0.00007 2.08377 A41 2.09874 0.00001 0.00001 0.00007 0.00008 2.09882 A42 2.10073 -0.00002 -0.00001 -0.00014 -0.00014 2.10059 A43 2.09603 -0.00001 0.00000 -0.00004 -0.00004 2.09599 A44 2.09746 -0.00002 -0.00001 -0.00013 -0.00013 2.09733 A45 2.08970 0.00002 0.00001 0.00016 0.00017 2.08987 A46 2.11837 -0.00001 0.00001 -0.00005 -0.00005 2.11832 A47 2.07606 0.00000 0.00000 0.00000 -0.00001 2.07605 A48 2.08875 0.00001 0.00000 0.00006 0.00006 2.08880 D1 0.00292 0.00000 -0.00002 -0.00020 -0.00023 0.00270 D2 3.13958 0.00000 0.00002 -0.00004 -0.00003 3.13956 D3 -3.13937 0.00000 -0.00001 0.00003 0.00003 -3.13935 D4 -0.00271 0.00000 0.00003 0.00020 0.00023 -0.00249 D5 0.00381 -0.00001 -0.00005 -0.00052 -0.00057 0.00325 D6 3.13953 0.00000 0.00001 0.00005 0.00007 3.13959 D7 -3.13707 -0.00001 -0.00006 -0.00076 -0.00082 -3.13789 D8 -0.00136 0.00000 0.00000 -0.00019 -0.00019 -0.00155 D9 -0.01067 0.00001 0.00011 0.00090 0.00101 -0.00966 D10 3.13437 0.00000 0.00006 0.00013 0.00019 3.13456 D11 3.13582 0.00001 0.00007 0.00075 0.00081 3.13663 D12 -0.00232 0.00000 0.00002 -0.00003 -0.00001 -0.00233 D13 0.01199 -0.00001 -0.00012 -0.00090 -0.00103 0.01096 D14 -3.11703 -0.00002 -0.00024 -0.00173 -0.00197 -3.11901 D15 -3.13324 0.00001 -0.00008 -0.00009 -0.00016 -3.13340 D16 0.02093 0.00000 -0.00020 -0.00091 -0.00111 0.01982 D17 -2.99745 0.00000 -0.00131 -0.00643 -0.00774 -3.00519 D18 0.11658 0.00000 -0.00109 -0.00570 -0.00678 0.10980 D19 0.14781 -0.00002 -0.00136 -0.00726 -0.00862 0.13920 D20 -3.02134 -0.00002 -0.00113 -0.00652 -0.00766 -3.02900 D21 -0.00562 0.00000 0.00005 0.00021 0.00026 -0.00536 D22 -3.14052 0.00000 0.00000 0.00004 0.00004 -3.14048 D23 3.12348 0.00001 0.00017 0.00103 0.00120 3.12468 D24 -0.01142 0.00001 0.00012 0.00086 0.00098 -0.01044 D25 -0.00248 0.00001 0.00003 0.00052 0.00055 -0.00192 D26 -3.13819 0.00000 -0.00003 -0.00005 -0.00008 -3.13827 D27 3.13239 0.00001 0.00009 0.00068 0.00077 3.13316 D28 -0.00333 0.00000 0.00003 0.00011 0.00014 -0.00319 D29 -3.11210 -0.00015 -0.00110 -0.00021 -0.00130 -3.11341 D30 0.04407 0.00012 0.00030 -0.00102 -0.00072 0.04335 D31 0.05796 -0.00015 -0.00133 -0.00097 -0.00230 0.05566 D32 -3.06906 0.00012 0.00007 -0.00178 -0.00171 -3.07077 D33 0.25133 0.00051 0.00000 0.00000 0.00000 0.25133 D34 -2.90459 0.00025 -0.00137 0.00069 -0.00068 -2.90526 D35 -2.90437 0.00025 -0.00135 0.00079 -0.00057 -2.90494 D36 0.22290 -0.00001 -0.00272 0.00148 -0.00124 0.22166 D37 -3.11473 -0.00015 -0.00107 0.00007 -0.00100 -3.11573 D38 0.05565 -0.00015 -0.00127 -0.00065 -0.00192 0.05373 D39 0.04167 0.00012 0.00035 -0.00065 -0.00030 0.04137 D40 -3.07113 0.00012 0.00015 -0.00137 -0.00122 -3.07235 D41 0.13857 -0.00001 -0.00092 -0.00528 -0.00620 0.13237 D42 -3.00525 -0.00001 -0.00091 -0.00511 -0.00602 -3.01127 D43 -3.03090 -0.00001 -0.00073 -0.00458 -0.00531 -3.03621 D44 0.10846 -0.00001 -0.00071 -0.00441 -0.00512 0.10334 D45 -3.13223 0.00000 -0.00008 -0.00032 -0.00039 -3.13262 D46 0.02134 -0.00001 -0.00018 -0.00102 -0.00120 0.02013 D47 0.01158 0.00000 -0.00009 -0.00049 -0.00058 0.01100 D48 -3.11805 -0.00001 -0.00019 -0.00120 -0.00139 -3.11944 D49 3.13372 0.00000 0.00005 0.00026 0.00031 3.13403 D50 -0.00298 0.00000 0.00002 0.00011 0.00013 -0.00285 D51 -0.00997 0.00000 0.00006 0.00043 0.00049 -0.00948 D52 3.13651 0.00000 0.00004 0.00027 0.00031 3.13682 D53 -0.00562 0.00000 0.00005 0.00011 0.00016 -0.00546 D54 -3.14071 0.00000 0.00000 -0.00005 -0.00005 -3.14076 D55 3.12408 0.00001 0.00015 0.00081 0.00096 3.12504 D56 -0.01101 0.00001 0.00010 0.00066 0.00076 -0.01025 D57 -0.00234 0.00001 0.00002 0.00035 0.00037 -0.00197 D58 -3.13840 0.00000 -0.00002 0.00000 -0.00002 -3.13843 D59 3.13272 0.00000 0.00007 0.00051 0.00058 3.13330 D60 -0.00334 0.00000 0.00003 0.00016 0.00018 -0.00316 D61 0.00397 -0.00001 -0.00005 -0.00041 -0.00046 0.00350 D62 -3.13735 -0.00001 -0.00005 -0.00052 -0.00056 -3.13791 D63 3.14002 0.00000 0.00000 -0.00006 -0.00006 3.13996 D64 -0.00130 0.00000 0.00000 -0.00016 -0.00017 -0.00146 D65 0.00235 0.00000 0.00000 0.00002 0.00002 0.00237 D66 3.13901 0.00000 0.00003 0.00017 0.00020 3.13922 D67 -3.13952 0.00000 0.00000 0.00012 0.00013 -3.13940 D68 -0.00286 0.00000 0.00003 0.00027 0.00031 -0.00255 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.034180 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-5.266783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032823 0.328116 0.013201 2 6 0 0.042736 0.359209 1.405895 3 6 0 1.205638 0.050042 2.137869 4 6 0 2.361380 -0.305098 1.412468 5 6 0 2.352304 -0.334712 0.021939 6 6 0 1.189308 -0.017477 -0.687260 7 1 0 1.185827 -0.044885 -1.773455 8 1 0 3.256075 -0.612803 -0.514186 9 1 0 3.271582 -0.570651 1.942176 10 6 0 1.155255 0.109116 3.598926 11 6 0 2.194392 -0.008288 4.457908 12 6 0 2.128966 0.019425 5.911056 13 6 0 1.017115 -0.104330 6.672598 14 6 0 0.933634 -0.048392 8.132206 15 6 0 2.018371 0.302327 8.961808 16 6 0 1.881626 0.328005 10.345700 17 6 0 0.657775 0.011208 10.944044 18 6 0 -0.430075 -0.329875 10.139260 19 6 0 -0.292155 -0.357250 8.753287 20 1 0 -1.143887 -0.626194 8.132488 21 1 0 -1.387897 -0.574964 10.590734 22 1 0 0.554581 0.035391 12.025412 23 1 0 2.732842 0.602481 10.963481 24 1 0 2.973943 0.567122 8.518932 25 1 0 0.067365 -0.290638 6.171937 26 1 0 3.090145 0.140164 6.408251 27 1 0 3.196817 -0.123611 4.048729 28 1 0 0.163122 0.291622 4.010913 29 1 0 -0.861991 0.631354 1.944975 30 1 0 -0.878939 0.573585 -0.525092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393076 0.000000 3 C 2.442751 1.408443 0.000000 4 C 2.789460 2.411941 1.409990 0.000000 5 C 2.412345 2.780461 2.437220 1.390874 0.000000 6 C 1.395542 2.416157 2.825984 2.421846 1.398629 7 H 2.158862 3.402677 3.912526 3.405839 2.160581 8 H 3.398944 3.867436 3.417170 2.146429 1.086999 9 H 3.875343 3.402599 2.166028 1.086083 2.141973 10 C 3.763673 2.471766 1.463118 2.531187 3.797992 11 C 4.953884 3.752261 2.522621 3.064422 4.450764 12 C 6.266881 4.976373 3.884638 4.516263 5.903981 13 C 6.745621 5.376100 4.541270 5.432893 6.787273 14 C 8.177496 6.797286 6.001312 6.874535 8.238387 15 C 9.166276 7.810134 6.876795 7.581500 8.968755 16 C 10.496600 9.127027 8.240310 8.968479 10.355712 17 C 10.953279 9.564291 8.823286 9.687789 11.058185 18 C 10.157967 8.773258 8.175705 9.162409 10.492943 19 C 8.772938 7.389834 6.795074 7.805870 9.123054 20 H 8.259429 6.901170 6.474026 7.586084 8.836816 21 H 10.710658 9.342412 8.863858 9.918189 11.213663 22 H 12.027099 10.636775 9.908965 10.771028 12.142987 23 H 11.281578 9.931933 8.973793 9.601225 10.988197 24 H 9.003041 7.696135 6.641704 7.185946 8.567299 25 H 6.189836 4.810204 4.205405 5.283489 6.560896 26 H 7.090783 5.861591 4.668581 5.068255 6.446309 27 H 5.147854 4.143177 2.765201 2.771420 4.119806 28 H 4.000001 2.608674 2.157195 3.455478 4.593117 29 H 2.150440 1.087751 2.156437 3.398622 3.868209 30 H 1.086888 2.150384 3.422122 3.876324 3.400761 6 7 8 9 10 6 C 0.000000 7 H 1.086546 0.000000 8 H 2.157753 2.488818 0.000000 9 H 3.399383 4.293334 2.456773 0.000000 10 C 4.288190 5.374674 4.674644 2.772317 0.000000 11 C 5.242426 6.312560 5.119993 2.793831 1.353307 12 C 6.664991 7.742439 6.553917 4.172022 2.510400 13 C 7.362385 8.447947 7.544624 5.260890 3.084170 14 C 8.823225 9.908871 8.970640 6.637410 4.541426 15 C 9.689898 10.773093 9.600199 7.183860 5.435329 16 C 11.060058 12.144838 10.986872 8.564974 6.789293 17 C 11.643478 12.728580 11.765695 9.391707 7.362597 18 C 10.951418 12.025188 11.276687 8.997357 6.744032 19 C 9.562119 10.634580 9.926797 7.690058 5.374006 20 H 9.143429 10.192801 9.701794 7.603907 5.136139 21 H 11.582138 12.640340 12.036908 9.823864 7.471343 22 H 12.728618 13.813531 12.843665 10.460450 8.448190 23 H 11.768883 12.846862 11.553680 9.113200 7.547772 24 H 9.395778 10.464470 9.114222 6.681080 5.265345 25 H 6.955714 8.027490 7.414574 5.313783 2.822002 26 H 7.347402 8.402439 6.965244 4.525926 3.411316 27 H 5.144994 6.160203 4.589446 2.154762 2.103440 28 H 4.818862 5.883712 5.555255 3.832194 1.089665 29 H 3.399628 4.298555 4.955186 4.304794 2.660370 30 H 2.157150 2.490817 4.301857 4.962208 4.621818 11 12 13 14 15 11 C 0.000000 12 C 1.454885 0.000000 13 C 2.509992 1.353320 0.000000 14 C 3.884789 2.523276 1.463062 0.000000 15 C 4.518028 3.065836 2.531475 1.409928 0.000000 16 C 5.905677 4.452243 3.798154 2.437196 1.390870 17 C 6.665699 5.243609 4.288091 2.825966 2.421825 18 C 6.266500 4.954636 3.763373 2.442786 2.789438 19 C 4.975438 3.752598 2.471320 1.408437 2.411858 20 H 5.002845 4.007887 2.659615 2.156374 3.398500 21 H 7.124989 5.883962 4.621403 3.422155 3.876300 22 H 7.743256 6.313817 5.374577 3.912513 3.405820 23 H 6.556329 5.121681 4.674930 3.417149 2.146452 24 H 4.175010 2.795527 2.772899 2.165935 1.085989 25 H 2.746245 2.101047 1.089678 2.156794 3.455635 26 H 2.151337 1.088874 2.104071 2.767330 2.774103 27 H 1.088844 2.151517 3.411182 4.669308 5.070355 28 H 2.101383 2.747577 2.823234 4.206466 5.287100 29 H 4.008173 5.005006 5.140301 6.478283 7.592147 30 H 5.883386 7.125910 7.474044 8.866853 9.923167 16 17 18 19 20 16 C 0.000000 17 C 1.398638 0.000000 18 C 2.412341 1.395504 0.000000 19 C 2.780410 2.416101 1.393088 0.000000 20 H 3.868144 3.399576 2.150458 1.087736 0.000000 21 H 3.400761 2.157127 1.086885 2.150409 2.470858 22 H 2.160579 1.086550 2.158827 3.402636 4.298529 23 H 1.086995 2.157751 3.398922 3.867383 4.955118 24 H 2.141825 3.399242 3.875230 3.402467 4.304633 25 H 4.592882 4.817956 3.998580 2.607118 2.328839 26 H 4.123022 5.148444 5.151051 4.145669 4.635443 27 H 6.448684 7.349168 7.091647 5.861773 5.980919 28 H 6.563849 6.956409 6.188278 4.808163 4.420186 29 H 8.842604 9.147542 8.261769 6.903273 6.320302 30 H 11.218518 11.585285 10.711962 9.343398 8.744333 21 22 23 24 25 21 H 0.000000 22 H 2.490794 0.000000 23 H 4.301838 2.488797 0.000000 24 H 4.962093 4.293187 2.456664 0.000000 25 H 4.660944 5.882758 5.555297 3.833058 0.000000 26 H 6.169071 6.163810 4.592550 2.156564 3.062456 27 H 8.001322 8.404413 6.968233 4.528741 3.785417 28 H 6.815473 8.028144 7.418780 5.319666 2.240139 29 H 8.745338 10.196914 9.708610 7.611532 4.425040 30 H 11.186590 12.643567 12.042969 9.830519 6.818546 26 27 28 29 30 26 H 0.000000 27 H 2.376615 0.000000 28 H 3.786507 3.062214 0.000000 29 H 5.981763 4.633539 2.331174 0.000000 30 H 8.000796 6.165850 4.662696 2.470800 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3362857 0.1527354 0.1445042 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7104148730 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000071 -0.000420 -0.000045 Rot= 1.000000 0.000019 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111197161 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003168 -0.000007376 -0.000007742 2 6 0.000007812 0.000004422 0.000013607 3 6 -0.000002993 0.000009701 0.000004134 4 6 -0.000004625 -0.000003744 -0.000008030 5 6 0.000006180 -0.000005216 0.000009704 6 6 -0.000009359 0.000011202 -0.000000973 7 1 -0.000000420 -0.000000175 -0.000000581 8 1 -0.000000705 -0.000001250 0.000000436 9 1 0.000002118 -0.000001335 -0.000004747 10 6 0.000078777 0.000467284 -0.000003874 11 6 -0.000069212 -0.001009014 -0.000005876 12 6 -0.000073588 0.001012242 -0.000016184 13 6 0.000069363 -0.000469841 -0.000002324 14 6 0.000008686 0.000005200 0.000011408 15 6 -0.000008258 -0.000001179 -0.000004816 16 6 -0.000003970 0.000000264 0.000004857 17 6 0.000007237 -0.000005264 -0.000000663 18 6 -0.000005545 0.000004562 -0.000002476 19 6 -0.000000589 -0.000008125 0.000000405 20 1 0.000002009 0.000001103 -0.000000791 21 1 0.000001056 0.000000775 0.000002438 22 1 -0.000001334 -0.000000481 -0.000000615 23 1 -0.000000021 0.000002936 0.000000039 24 1 0.000000672 -0.000000951 0.000007651 25 1 -0.000004373 -0.000002424 0.000004530 26 1 0.000000290 -0.000004533 -0.000007846 27 1 0.000002269 0.000003849 0.000011138 28 1 -0.000002969 -0.000000028 -0.000002065 29 1 -0.000001547 -0.000001909 -0.000001300 30 1 -0.000000131 -0.000000698 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012242 RMS 0.000166845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000487701 RMS 0.000057713 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-07 DEPred=-5.27D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 2.02D-02 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00153 0.00205 0.01298 0.01766 0.01809 Eigenvalues --- 0.01967 0.02004 0.02014 0.02055 0.02061 Eigenvalues --- 0.02062 0.02086 0.02097 0.02120 0.02126 Eigenvalues --- 0.02133 0.02147 0.02154 0.02166 0.02166 Eigenvalues --- 0.02170 0.02194 0.02251 0.02472 0.02691 Eigenvalues --- 0.02728 0.15163 0.15812 0.15964 0.15983 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16028 0.16085 0.16431 Eigenvalues --- 0.21018 0.21329 0.21942 0.21995 0.22008 Eigenvalues --- 0.22017 0.22567 0.23039 0.23268 0.23691 Eigenvalues --- 0.25902 0.28346 0.34801 0.34888 0.35054 Eigenvalues --- 0.35071 0.35074 0.35117 0.35162 0.35163 Eigenvalues --- 0.35175 0.35177 0.35210 0.35217 0.35390 Eigenvalues --- 0.35402 0.36827 0.37595 0.39899 0.41169 Eigenvalues --- 0.41374 0.42095 0.42363 0.44853 0.45141 Eigenvalues --- 0.45287 0.45385 0.46182 0.46603 0.47034 Eigenvalues --- 0.47082 0.54495 0.563061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73883958D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86993 0.13007 Iteration 1 RMS(Cart)= 0.00138977 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00001 0.00000 2.63254 R2 2.63719 -0.00001 0.00001 -0.00001 -0.00001 2.63718 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66157 -0.00001 0.00001 -0.00002 -0.00001 2.66156 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66450 0.00000 -0.00001 0.00000 0.00000 2.66449 R7 2.76489 -0.00001 -0.00002 0.00000 -0.00002 2.76487 R8 2.62837 0.00000 0.00000 -0.00001 0.00000 2.62837 R9 2.05240 0.00000 0.00001 -0.00001 0.00001 2.05241 R10 2.64303 0.00001 0.00000 0.00001 0.00001 2.64304 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55738 -0.00002 -0.00001 -0.00001 -0.00003 2.55735 R14 2.05917 0.00000 0.00001 -0.00001 0.00001 2.05918 R15 2.74933 0.00001 -0.00003 0.00005 0.00002 2.74936 R16 2.05762 0.00000 0.00001 -0.00001 0.00000 2.05762 R17 2.55740 0.00000 0.00000 0.00000 0.00000 2.55741 R18 2.05767 0.00000 0.00000 -0.00001 -0.00001 2.05767 R19 2.76479 0.00002 -0.00003 0.00007 0.00004 2.76483 R20 2.05919 0.00000 0.00001 -0.00001 0.00001 2.05920 R21 2.66438 0.00000 0.00000 -0.00001 -0.00001 2.66437 R22 2.66156 0.00000 0.00000 0.00000 0.00000 2.66157 R23 2.62836 0.00000 -0.00001 0.00002 0.00001 2.62837 R24 2.05222 0.00000 0.00000 -0.00001 0.00000 2.05222 R25 2.64304 0.00000 0.00001 -0.00002 -0.00001 2.64303 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63712 0.00000 0.00000 0.00001 0.00000 2.63712 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63255 0.00000 0.00000 0.00000 0.00000 2.63256 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 -0.00001 0.00000 2.05552 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A3 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A5 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08876 A6 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 A7 2.05409 0.00000 0.00000 0.00000 0.00001 2.05410 A8 2.07336 -0.00002 0.00001 -0.00004 -0.00003 2.07334 A9 2.15573 0.00002 -0.00002 0.00004 0.00002 2.15575 A10 2.11106 0.00000 0.00000 0.00000 -0.00001 2.11105 A11 2.09163 0.00001 0.00000 0.00001 0.00000 2.09164 A12 2.08044 -0.00001 0.00001 -0.00001 0.00000 2.08044 A13 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A14 2.08646 0.00000 0.00000 0.00000 0.00000 2.08646 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A17 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A18 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A19 2.21917 0.00003 -0.00006 0.00010 0.00004 2.21921 A20 1.99947 -0.00002 0.00002 -0.00006 -0.00003 1.99944 A21 2.06425 -0.00001 0.00003 -0.00005 -0.00001 2.06424 A22 2.21154 -0.00001 0.00002 -0.00006 -0.00004 2.21150 A23 2.06868 0.00001 -0.00002 0.00007 0.00005 2.06873 A24 2.00288 -0.00001 0.00000 -0.00001 -0.00001 2.00286 A25 2.21087 0.00000 -0.00001 0.00002 0.00001 2.21088 A26 2.00257 -0.00001 -0.00001 -0.00002 -0.00003 2.00255 A27 2.06965 0.00000 0.00003 -0.00001 0.00001 2.06966 A28 2.22028 0.00002 -0.00001 0.00006 0.00004 2.22032 A29 2.06367 0.00000 -0.00002 0.00002 0.00000 2.06368 A30 1.99894 -0.00002 0.00003 -0.00008 -0.00005 1.99889 A31 2.15630 0.00002 -0.00002 0.00006 0.00005 2.15635 A32 2.07283 -0.00002 0.00003 -0.00007 -0.00004 2.07278 A33 2.05405 0.00000 -0.00002 0.00001 -0.00001 2.05405 A34 2.11111 0.00000 0.00001 -0.00001 0.00000 2.11111 A35 2.09170 0.00001 -0.00002 0.00004 0.00002 2.09172 A36 2.08033 -0.00001 0.00000 -0.00003 -0.00002 2.08031 A37 2.10308 0.00000 0.00000 0.00000 0.00000 2.10309 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A40 2.08377 0.00000 -0.00001 0.00001 0.00000 2.08377 A41 2.09882 0.00000 -0.00001 0.00002 0.00001 2.09883 A42 2.10059 0.00000 0.00002 -0.00003 -0.00001 2.10058 A43 2.09599 0.00000 0.00001 -0.00001 -0.00001 2.09598 A44 2.09733 0.00000 0.00002 -0.00003 -0.00001 2.09731 A45 2.08987 0.00000 -0.00002 0.00004 0.00002 2.08989 A46 2.11832 0.00000 0.00001 0.00000 0.00001 2.11833 A47 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A48 2.08880 0.00000 -0.00001 0.00001 0.00001 2.08881 D1 0.00270 0.00000 0.00003 -0.00003 0.00000 0.00270 D2 3.13956 0.00000 0.00000 0.00000 0.00001 3.13956 D3 -3.13935 0.00000 0.00000 0.00002 0.00002 -3.13933 D4 -0.00249 0.00000 -0.00003 0.00006 0.00003 -0.00246 D5 0.00325 0.00000 0.00007 0.00007 0.00015 0.00339 D6 3.13959 0.00000 -0.00001 -0.00001 -0.00002 3.13958 D7 -3.13789 0.00000 0.00011 0.00002 0.00013 -3.13777 D8 -0.00155 0.00000 0.00002 -0.00006 -0.00004 -0.00159 D9 -0.00966 0.00000 -0.00013 -0.00002 -0.00015 -0.00981 D10 3.13456 0.00000 -0.00002 0.00001 -0.00002 3.13455 D11 3.13663 0.00000 -0.00011 -0.00006 -0.00016 3.13647 D12 -0.00233 0.00000 0.00000 -0.00003 -0.00002 -0.00235 D13 0.01096 0.00000 0.00013 0.00003 0.00017 0.01113 D14 -3.11901 0.00000 0.00026 0.00003 0.00028 -3.11872 D15 -3.13340 0.00000 0.00002 0.00000 0.00002 -3.13338 D16 0.01982 0.00000 0.00014 -0.00001 0.00014 0.01996 D17 -3.00519 0.00000 0.00101 0.00062 0.00163 -3.00356 D18 0.10980 0.00000 0.00088 0.00056 0.00144 0.11124 D19 0.13920 0.00001 0.00112 0.00065 0.00178 0.14097 D20 -3.02900 0.00000 0.00100 0.00059 0.00159 -3.02741 D21 -0.00536 0.00000 -0.00003 0.00001 -0.00003 -0.00539 D22 -3.14048 0.00000 -0.00001 0.00004 0.00003 -3.14044 D23 3.12468 0.00000 -0.00016 0.00002 -0.00014 3.12454 D24 -0.01044 0.00000 -0.00013 0.00005 -0.00008 -0.01052 D25 -0.00192 0.00000 -0.00007 -0.00006 -0.00013 -0.00206 D26 -3.13827 0.00000 0.00001 0.00002 0.00003 -3.13825 D27 3.13316 0.00000 -0.00010 -0.00009 -0.00019 3.13297 D28 -0.00319 0.00000 -0.00002 -0.00001 -0.00003 -0.00322 D29 -3.11341 -0.00012 0.00017 -0.00018 -0.00001 -3.11342 D30 0.04335 0.00012 0.00009 0.00002 0.00011 0.04346 D31 0.05566 -0.00012 0.00030 -0.00012 0.00018 0.05584 D32 -3.07077 0.00013 0.00022 0.00008 0.00030 -3.07046 D33 0.25133 0.00049 0.00000 0.00000 0.00000 0.25133 D34 -2.90526 0.00025 0.00009 -0.00024 -0.00015 -2.90541 D35 -2.90494 0.00025 0.00007 -0.00019 -0.00012 -2.90506 D36 0.22166 0.00000 0.00016 -0.00043 -0.00027 0.22139 D37 -3.11573 -0.00013 0.00013 -0.00027 -0.00014 -3.11587 D38 0.05373 -0.00012 0.00025 -0.00020 0.00005 0.05378 D39 0.04137 0.00012 0.00004 -0.00002 0.00002 0.04139 D40 -3.07235 0.00013 0.00016 0.00005 0.00021 -3.07214 D41 0.13237 0.00000 0.00081 0.00005 0.00086 0.13323 D42 -3.01127 0.00000 0.00078 0.00009 0.00088 -3.01039 D43 -3.03621 0.00000 0.00069 -0.00002 0.00067 -3.03554 D44 0.10334 0.00000 0.00067 0.00002 0.00069 0.10403 D45 -3.13262 0.00000 0.00005 0.00000 0.00005 -3.13257 D46 0.02013 0.00000 0.00016 -0.00007 0.00008 0.02022 D47 0.01100 0.00000 0.00008 -0.00004 0.00004 0.01103 D48 -3.11944 0.00000 0.00018 -0.00011 0.00007 -3.11937 D49 3.13403 0.00000 -0.00004 0.00001 -0.00003 3.13400 D50 -0.00285 0.00000 -0.00002 -0.00004 -0.00006 -0.00290 D51 -0.00948 0.00000 -0.00006 0.00005 -0.00002 -0.00950 D52 3.13682 0.00000 -0.00004 0.00000 -0.00004 3.13678 D53 -0.00546 0.00000 -0.00002 0.00003 0.00001 -0.00545 D54 -3.14076 0.00000 0.00001 0.00006 0.00006 -3.14070 D55 3.12504 0.00000 -0.00013 0.00011 -0.00002 3.12502 D56 -0.01025 0.00000 -0.00010 0.00013 0.00003 -0.01023 D57 -0.00197 0.00000 -0.00005 -0.00003 -0.00008 -0.00205 D58 -3.13843 0.00000 0.00000 0.00001 0.00001 -3.13842 D59 3.13330 0.00000 -0.00008 -0.00005 -0.00013 3.13317 D60 -0.00316 0.00000 -0.00002 -0.00001 -0.00004 -0.00319 D61 0.00350 0.00000 0.00006 0.00004 0.00010 0.00360 D62 -3.13791 0.00000 0.00007 -0.00002 0.00006 -3.13786 D63 3.13996 0.00000 0.00001 0.00000 0.00000 3.13996 D64 -0.00146 0.00000 0.00002 -0.00006 -0.00004 -0.00150 D65 0.00237 0.00000 0.00000 -0.00004 -0.00005 0.00232 D66 3.13922 0.00000 -0.00003 0.00000 -0.00003 3.13919 D67 -3.13940 0.00000 -0.00002 0.00001 -0.00001 -3.13940 D68 -0.00255 0.00000 -0.00004 0.00005 0.00002 -0.00254 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005878 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.667744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033191 0.329571 0.013226 2 6 0 0.043161 0.360628 1.405922 3 6 0 1.205678 0.049982 2.137870 4 6 0 2.360911 -0.306790 1.412462 5 6 0 2.351786 -0.336353 0.021934 6 6 0 1.189227 -0.017467 -0.687254 7 1 0 1.185693 -0.044867 -1.773449 8 1 0 3.255148 -0.615752 -0.514200 9 1 0 3.270705 -0.573762 1.942163 10 6 0 1.155357 0.109124 3.598913 11 6 0 2.194538 -0.007850 4.457877 12 6 0 2.129076 0.019957 5.911033 13 6 0 1.017262 -0.104125 6.672579 14 6 0 0.933713 -0.048266 8.132206 15 6 0 2.018009 0.303678 8.961861 16 6 0 1.881186 0.329138 10.345756 17 6 0 0.657693 0.010878 10.944042 18 6 0 -0.429757 -0.331359 10.139206 19 6 0 -0.291749 -0.358534 8.753237 20 1 0 -1.143149 -0.628402 8.132388 21 1 0 -1.387312 -0.577540 10.590650 22 1 0 0.554426 0.034905 12.025406 23 1 0 2.732046 0.604635 10.963573 24 1 0 2.973285 0.569636 8.519051 25 1 0 0.067584 -0.290857 6.171932 26 1 0 3.090230 0.140926 6.408213 27 1 0 3.197030 -0.122738 4.048737 28 1 0 0.163196 0.291484 4.010906 29 1 0 -0.861222 0.633900 1.945010 30 1 0 -0.878264 0.576219 -0.525049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.442746 1.408436 0.000000 4 C 2.789462 2.411940 1.409988 0.000000 5 C 2.412347 2.780460 2.437213 1.390872 0.000000 6 C 1.395538 2.416156 2.825977 2.421850 1.398635 7 H 2.158859 3.402676 3.912520 3.405844 2.160588 8 H 3.398944 3.867434 3.417163 2.146426 1.086998 9 H 3.875346 3.402599 2.166032 1.086086 2.141974 10 C 3.763643 2.471729 1.463105 2.531188 3.797982 11 C 4.953807 3.752150 2.522622 3.064571 4.450868 12 C 6.266796 4.976256 3.884627 4.516376 5.904071 13 C 6.745626 5.376108 4.541237 5.432798 6.787191 14 C 8.177502 6.797291 6.001306 6.874495 8.238351 15 C 9.166147 7.809960 6.876852 7.581799 8.969021 16 C 10.496488 9.126881 8.240366 8.968739 10.355947 17 C 10.953279 9.564293 8.823292 9.687770 11.058163 18 C 10.158082 8.773411 8.175662 9.162123 10.492674 19 C 8.773077 7.390020 6.795017 7.805528 9.122742 20 H 8.259678 6.901511 6.473904 7.585465 8.836251 21 H 10.710863 9.342678 8.863795 9.917743 11.213242 22 H 12.027094 10.636772 9.908972 10.771013 12.142968 23 H 11.281383 9.931683 8.973878 9.601675 10.988609 24 H 9.002824 7.695837 6.641833 7.186566 8.567851 25 H 6.189974 4.810393 4.205363 5.283195 6.560649 26 H 7.090623 5.861383 4.668580 5.068518 6.446522 27 H 5.147797 4.143067 2.765272 2.771807 4.120098 28 H 3.999975 2.608664 2.157164 3.455401 4.593039 29 H 2.150437 1.087751 2.156439 3.398624 3.868208 30 H 1.086887 2.150384 3.422116 3.876326 3.400765 6 7 8 9 10 6 C 0.000000 7 H 1.086546 0.000000 8 H 2.157759 2.488827 0.000000 9 H 3.399390 4.293342 2.456772 0.000000 10 C 4.288170 5.374654 4.674641 2.772337 0.000000 11 C 5.242434 6.312572 5.120155 2.794138 1.353292 12 C 6.664992 7.742445 6.554067 4.172260 2.510374 13 C 7.362351 8.447915 7.544514 5.260741 3.084147 14 C 8.823214 9.908860 8.970587 6.637342 4.541436 15 C 9.689966 10.773167 9.600604 7.184379 5.435368 16 C 11.060120 12.144905 10.987230 8.565417 6.789339 17 C 11.643470 12.728569 11.765660 9.391670 7.362625 18 C 10.951341 12.025104 11.276279 8.996871 6.744038 19 C 9.562034 10.634489 9.926330 7.689482 5.374000 20 H 9.143265 10.192626 9.700962 7.602893 5.136095 21 H 11.582027 12.640215 12.036262 9.823109 7.471349 22 H 12.728607 13.813518 12.843636 10.460423 8.448220 23 H 11.768988 12.846977 11.554318 9.113979 7.547827 24 H 9.395935 10.464638 9.115054 6.682160 5.265424 25 H 6.955663 8.027438 7.414208 5.313282 2.821996 26 H 7.347418 8.402462 6.965598 4.526472 3.411291 27 H 5.145092 6.160308 4.589862 2.155575 2.103456 28 H 4.818807 5.883655 5.555162 3.832096 1.089669 29 H 3.399622 4.298549 4.955183 4.304797 2.660334 30 H 2.157149 2.490817 4.301860 4.962211 4.621781 11 12 13 14 15 11 C 0.000000 12 C 1.454896 0.000000 13 C 2.510010 1.353321 0.000000 14 C 3.884843 2.523322 1.463083 0.000000 15 C 4.518195 3.066004 2.531524 1.409925 0.000000 16 C 5.905833 4.452393 3.798198 2.437199 1.390875 17 C 6.665777 5.243685 4.288113 2.825970 2.421825 18 C 6.266505 4.954643 3.763377 2.442794 2.789440 19 C 4.975412 3.752568 2.471310 1.408440 2.411852 20 H 5.002727 4.007772 2.659565 2.156366 3.398488 21 H 7.124964 5.883944 4.621405 3.422169 3.876302 22 H 7.743339 6.313897 5.374599 3.912516 3.405822 23 H 6.556534 5.121873 4.674982 3.417151 2.146457 24 H 4.175293 2.795817 2.772984 2.165942 1.085986 25 H 2.746272 2.101052 1.089681 2.156781 3.455624 26 H 2.151327 1.088870 2.104076 2.767402 2.774395 27 H 1.088845 2.151520 3.411199 4.669354 5.070573 28 H 2.101365 2.747525 2.823196 4.206452 5.287006 29 H 4.007993 5.004812 5.140358 6.478313 7.591786 30 H 5.883264 7.125775 7.474070 8.866865 9.922910 16 17 18 19 20 16 C 0.000000 17 C 1.398632 0.000000 18 C 2.412338 1.395505 0.000000 19 C 2.780405 2.416098 1.393088 0.000000 20 H 3.868137 3.399575 2.150461 1.087734 0.000000 21 H 3.400752 2.157120 1.086885 2.150421 2.470881 22 H 2.160576 1.086549 2.158822 3.402630 4.298526 23 H 1.086996 2.157746 3.398921 3.867378 4.955111 24 H 2.141815 3.399230 3.875228 3.402468 4.304630 25 H 4.592859 4.817915 3.998532 2.607075 2.328777 26 H 4.123282 5.148583 5.151085 4.145646 4.635315 27 H 6.448882 7.349239 7.091609 5.861698 5.980724 28 H 6.563781 6.956410 6.188343 4.808243 4.420333 29 H 8.842296 9.147559 8.262127 6.903708 6.321118 30 H 11.218289 11.585285 10.712198 9.343680 8.744855 21 22 23 24 25 21 H 0.000000 22 H 2.490775 0.000000 23 H 4.301827 2.488797 0.000000 24 H 4.962091 4.293175 2.456647 0.000000 25 H 4.660899 5.882712 5.555276 3.833082 0.000000 26 H 6.169065 6.163960 4.592890 2.157106 3.062459 27 H 8.001229 8.404490 6.968518 4.529144 3.785453 28 H 6.815593 8.028145 7.418668 5.319524 2.240155 29 H 8.745939 10.196923 9.708085 7.610886 4.425463 30 H 11.187004 12.643557 12.042574 9.830067 6.818797 26 27 28 29 30 26 H 0.000000 27 H 2.376563 0.000000 28 H 3.786460 3.062215 0.000000 29 H 5.981402 4.633311 2.331224 0.000000 30 H 8.000534 6.165718 4.662682 2.470791 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3362096 0.1527304 0.1445089 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7086227420 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000007 0.000022 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111197189 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002312 0.000000092 -0.000003746 2 6 0.000001607 -0.000000188 0.000004580 3 6 -0.000004366 0.000000676 -0.000000800 4 6 0.000001099 0.000000372 -0.000002586 5 6 0.000002484 -0.000000073 0.000002727 6 6 -0.000003938 0.000000002 0.000000384 7 1 0.000000224 0.000000267 -0.000000081 8 1 -0.000000283 -0.000000014 -0.000000192 9 1 0.000000066 -0.000000214 0.000000238 10 6 0.000063951 0.000476559 -0.000004988 11 6 -0.000059292 -0.001007511 0.000008523 12 6 -0.000070344 0.001006438 -0.000014733 13 6 0.000067457 -0.000477410 0.000005631 14 6 0.000008063 0.000002361 0.000003660 15 6 -0.000005537 -0.000002262 -0.000006036 16 6 -0.000001687 -0.000000576 0.000002829 17 6 0.000003356 0.000001630 0.000000415 18 6 -0.000002255 -0.000001572 -0.000003741 19 6 -0.000003189 -0.000000515 0.000002072 20 1 0.000000218 0.000000429 -0.000000372 21 1 0.000000378 0.000000018 0.000000726 22 1 -0.000000729 -0.000000388 -0.000000045 23 1 0.000000290 0.000000178 -0.000000520 24 1 0.000001219 0.000001001 0.000001439 25 1 -0.000001920 -0.000000480 0.000002322 26 1 0.000001213 0.000001444 -0.000001007 27 1 0.000000334 -0.000000873 0.000003509 28 1 -0.000000628 0.000000916 0.000000372 29 1 -0.000000097 -0.000000310 -0.000000616 30 1 -0.000000007 0.000000004 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007511 RMS 0.000166694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000486318 RMS 0.000057219 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.76D-08 DEPred=-2.67D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.68D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00153 0.00205 0.01350 0.01768 0.01813 Eigenvalues --- 0.01967 0.02002 0.02008 0.02054 0.02062 Eigenvalues --- 0.02064 0.02086 0.02098 0.02122 0.02126 Eigenvalues --- 0.02133 0.02147 0.02154 0.02166 0.02166 Eigenvalues --- 0.02171 0.02202 0.02248 0.02471 0.02691 Eigenvalues --- 0.02729 0.14968 0.15813 0.15874 0.15984 Eigenvalues --- 0.15988 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16025 0.16079 0.16170 Eigenvalues --- 0.20549 0.21372 0.21935 0.21984 0.22008 Eigenvalues --- 0.22014 0.22481 0.22963 0.23265 0.23684 Eigenvalues --- 0.25804 0.27285 0.34790 0.34884 0.35027 Eigenvalues --- 0.35067 0.35072 0.35119 0.35160 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35360 Eigenvalues --- 0.35405 0.36567 0.37455 0.39957 0.41168 Eigenvalues --- 0.41345 0.42163 0.42358 0.44776 0.45144 Eigenvalues --- 0.45295 0.45435 0.46155 0.46439 0.47032 Eigenvalues --- 0.47080 0.54504 0.564371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.57178739D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05055 -0.04846 -0.00209 Iteration 1 RMS(Cart)= 0.00007109 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00000 0.00000 0.00001 0.00001 2.63254 R2 2.63718 0.00000 0.00000 0.00000 -0.00001 2.63718 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66156 0.00000 0.00000 0.00000 -0.00001 2.66155 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66449 0.00000 0.00000 0.00000 0.00000 2.66449 R7 2.76487 0.00000 0.00000 0.00000 0.00000 2.76487 R8 2.62837 0.00000 0.00000 0.00000 0.00000 2.62836 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55735 0.00000 0.00000 -0.00001 -0.00001 2.55734 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.74936 0.00000 0.00000 0.00001 0.00001 2.74937 R16 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R17 2.55741 -0.00001 0.00000 -0.00001 -0.00001 2.55739 R18 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R19 2.76483 0.00000 0.00000 0.00000 0.00001 2.76483 R20 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R21 2.66437 -0.00001 0.00000 -0.00001 -0.00001 2.66436 R22 2.66157 0.00000 0.00000 0.00001 0.00001 2.66157 R23 2.62837 0.00000 0.00000 0.00000 0.00000 2.62838 R24 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R25 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63712 0.00000 0.00000 0.00000 0.00001 2.63713 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63256 0.00000 0.00000 0.00000 0.00000 2.63255 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A5 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A6 2.07614 0.00000 0.00000 0.00000 0.00001 2.07614 A7 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A8 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A9 2.15575 0.00000 0.00000 0.00000 0.00000 2.15575 A10 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A11 2.09164 0.00000 0.00000 0.00000 0.00000 2.09163 A12 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A13 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A14 2.08646 0.00000 0.00000 0.00000 0.00000 2.08647 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A17 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A18 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A19 2.21921 0.00000 0.00000 0.00001 0.00002 2.21923 A20 1.99944 0.00000 0.00000 0.00000 -0.00001 1.99943 A21 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06423 A22 2.21150 0.00000 0.00000 -0.00001 -0.00001 2.21149 A23 2.06873 0.00000 0.00000 0.00002 0.00003 2.06876 A24 2.00286 0.00000 0.00000 -0.00002 -0.00002 2.00285 A25 2.21088 0.00000 0.00000 0.00001 0.00001 2.21089 A26 2.00255 0.00000 0.00000 -0.00001 -0.00001 2.00253 A27 2.06966 0.00000 0.00000 0.00000 0.00000 2.06967 A28 2.22032 0.00000 0.00000 0.00000 0.00000 2.22032 A29 2.06368 0.00000 0.00000 0.00002 0.00002 2.06369 A30 1.99889 0.00000 0.00000 -0.00002 -0.00002 1.99886 A31 2.15635 0.00000 0.00000 0.00001 0.00001 2.15637 A32 2.07278 0.00000 0.00000 -0.00001 -0.00002 2.07277 A33 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A34 2.11111 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.09172 0.00000 0.00000 0.00001 0.00001 2.09173 A36 2.08031 0.00000 0.00000 -0.00001 -0.00001 2.08030 A37 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09357 0.00000 0.00000 0.00000 0.00000 2.09358 A40 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A41 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A42 2.10058 0.00000 0.00000 -0.00001 -0.00001 2.10057 A43 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A44 2.09731 0.00000 0.00000 -0.00001 -0.00001 2.09731 A45 2.08989 0.00000 0.00000 0.00001 0.00001 2.08990 A46 2.11833 0.00000 0.00000 0.00000 0.00000 2.11833 A47 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A48 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 D1 0.00270 0.00000 0.00000 0.00001 0.00001 0.00270 D2 3.13956 0.00000 0.00000 0.00001 0.00001 3.13958 D3 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13932 D4 -0.00246 0.00000 0.00000 0.00000 0.00001 -0.00245 D5 0.00339 0.00000 0.00001 -0.00002 -0.00001 0.00338 D6 3.13958 0.00000 0.00000 0.00000 0.00000 3.13957 D7 -3.13777 0.00000 0.00000 -0.00001 -0.00001 -3.13778 D8 -0.00159 0.00000 0.00000 0.00001 0.00001 -0.00158 D9 -0.00981 0.00000 -0.00001 0.00001 0.00000 -0.00981 D10 3.13455 0.00000 0.00000 0.00000 0.00000 3.13454 D11 3.13647 0.00000 -0.00001 0.00000 0.00000 3.13647 D12 -0.00235 0.00000 0.00000 -0.00001 -0.00001 -0.00236 D13 0.01113 0.00000 0.00001 -0.00001 -0.00001 0.01112 D14 -3.11872 0.00000 0.00001 -0.00001 0.00000 -3.11872 D15 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D16 0.01996 0.00000 0.00000 0.00000 0.00001 0.01996 D17 -3.00356 0.00000 0.00007 -0.00003 0.00003 -3.00353 D18 0.11124 0.00000 0.00006 -0.00006 0.00000 0.11124 D19 0.14097 0.00000 0.00007 -0.00005 0.00002 0.14100 D20 -3.02741 0.00000 0.00006 -0.00008 -0.00001 -3.02742 D21 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00538 D22 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14043 D23 3.12454 0.00000 0.00000 0.00000 0.00000 3.12453 D24 -0.01052 0.00000 0.00000 0.00001 0.00000 -0.01051 D25 -0.00206 0.00000 -0.00001 0.00001 0.00001 -0.00205 D26 -3.13825 0.00000 0.00000 -0.00001 0.00000 -3.13825 D27 3.13297 0.00000 -0.00001 0.00001 0.00000 3.13297 D28 -0.00322 0.00000 0.00000 -0.00001 -0.00001 -0.00323 D29 -3.11342 -0.00012 0.00000 0.00001 0.00001 -3.11341 D30 0.04346 0.00012 0.00000 -0.00003 -0.00003 0.04343 D31 0.05584 -0.00012 0.00000 0.00004 0.00004 0.05588 D32 -3.07046 0.00012 0.00001 0.00000 0.00001 -3.07046 D33 0.25133 0.00049 0.00000 0.00000 0.00000 0.25133 D34 -2.90541 0.00025 -0.00001 0.00005 0.00004 -2.90537 D35 -2.90506 0.00025 -0.00001 0.00004 0.00004 -2.90502 D36 0.22139 0.00001 -0.00002 0.00010 0.00008 0.22147 D37 -3.11587 -0.00012 -0.00001 0.00003 0.00002 -3.11586 D38 0.05378 -0.00012 0.00000 0.00004 0.00004 0.05382 D39 0.04139 0.00012 0.00000 -0.00003 -0.00003 0.04136 D40 -3.07214 0.00012 0.00001 -0.00001 0.00000 -3.07215 D41 0.13323 0.00000 0.00003 0.00004 0.00007 0.13330 D42 -3.01039 0.00000 0.00003 0.00003 0.00006 -3.01033 D43 -3.03554 0.00000 0.00002 0.00002 0.00004 -3.03549 D44 0.10403 0.00000 0.00002 0.00002 0.00004 0.10407 D45 -3.13257 0.00000 0.00000 0.00001 0.00001 -3.13256 D46 0.02022 0.00000 0.00000 0.00002 0.00002 0.02023 D47 0.01103 0.00000 0.00000 0.00001 0.00001 0.01104 D48 -3.11937 0.00000 0.00000 0.00002 0.00002 -3.11935 D49 3.13400 0.00000 0.00000 -0.00001 -0.00001 3.13398 D50 -0.00290 0.00000 0.00000 -0.00001 -0.00001 -0.00291 D51 -0.00950 0.00000 0.00000 -0.00002 -0.00002 -0.00952 D52 3.13678 0.00000 0.00000 -0.00001 -0.00001 3.13677 D53 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D54 -3.14070 0.00000 0.00000 0.00000 0.00001 -3.14069 D55 3.12502 0.00000 0.00000 -0.00001 -0.00001 3.12501 D56 -0.01023 0.00000 0.00000 -0.00001 0.00000 -0.01023 D57 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D58 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D59 3.13317 0.00000 -0.00001 0.00000 -0.00001 3.13316 D60 -0.00319 0.00000 0.00000 -0.00001 -0.00001 -0.00320 D61 0.00360 0.00000 0.00000 -0.00001 -0.00001 0.00360 D62 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D63 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D64 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D65 0.00232 0.00000 0.00000 0.00002 0.00002 0.00234 D66 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D67 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13939 D68 -0.00254 0.00000 0.00000 0.00000 0.00001 -0.00253 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-8.306651D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4631 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3533 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3533 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4631 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.094 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7391 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1669 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3682 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6772 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.954 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6911 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7934 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5153 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9543 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.842 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2004 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5455 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9535 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3894 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.355 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2549 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.1514 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.5595 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.2722 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.7096 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.5295 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.7557 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.6742 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.7375 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.5829 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.215 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.2399 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.5277 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5499 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7618 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6882 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9575 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8465 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.193 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4979 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5482 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9528 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3912 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2539 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3542 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0909 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1672 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7419 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3712 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9483 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6799 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1545 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8837 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8701 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1409 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1944 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8845 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7809 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0909 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5624 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5964 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7065 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1348 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6376 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.6897 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5292 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.1435 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -172.0914 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.3737 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 8.0772 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.4577 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3087 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9341 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.0228 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.6026 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1179 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8083 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5059 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1844 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.3858 -DE/DX = -0.0001 ! ! D30 D(3,10,11,27) 2.4902 -DE/DX = 0.0001 ! ! D31 D(28,10,11,12) 3.1993 -DE/DX = -0.0001 ! ! D32 D(28,10,11,27) -175.9246 -DE/DX = 0.0001 ! ! D33 D(10,11,12,13) 14.4 -DE/DX = 0.0005 ! ! D34 D(10,11,12,26) -166.4679 -DE/DX = 0.0002 ! ! D35 D(27,11,12,13) -166.4476 -DE/DX = 0.0002 ! ! D36 D(27,11,12,26) 12.6845 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.5265 -DE/DX = -0.0001 ! ! D38 D(11,12,13,25) 3.0814 -DE/DX = -0.0001 ! ! D39 D(26,12,13,14) 2.3712 -DE/DX = 0.0001 ! ! D40 D(26,12,13,25) -176.0209 -DE/DX = 0.0001 ! ! D41 D(12,13,14,15) 7.6335 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -172.4827 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.9235 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 5.9603 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4829 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.1584 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.6321 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.7266 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.5649 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1663 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5444 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7244 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3122 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9487 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.0507 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5859 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1176 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.818 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5175 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1829 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2063 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.786 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9064 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0859 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1331 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8623 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8746 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01274850 RMS(Int)= 0.00369506 Iteration 2 RMS(Cart)= 0.00015668 RMS(Int)= 0.00369472 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00369472 Iteration 1 RMS(Cart)= 0.00649853 RMS(Int)= 0.00187782 Iteration 2 RMS(Cart)= 0.00330831 RMS(Int)= 0.00209936 Iteration 3 RMS(Cart)= 0.00168271 RMS(Int)= 0.00235173 Iteration 4 RMS(Cart)= 0.00085547 RMS(Int)= 0.00250518 Iteration 5 RMS(Cart)= 0.00043480 RMS(Int)= 0.00258837 Iteration 6 RMS(Cart)= 0.00022096 RMS(Int)= 0.00263185 Iteration 7 RMS(Cart)= 0.00011229 RMS(Int)= 0.00265424 Iteration 8 RMS(Cart)= 0.00005706 RMS(Int)= 0.00266569 Iteration 9 RMS(Cart)= 0.00002899 RMS(Int)= 0.00267152 Iteration 10 RMS(Cart)= 0.00001473 RMS(Int)= 0.00267449 Iteration 11 RMS(Cart)= 0.00000749 RMS(Int)= 0.00267600 Iteration 12 RMS(Cart)= 0.00000380 RMS(Int)= 0.00267677 Iteration 13 RMS(Cart)= 0.00000193 RMS(Int)= 0.00267716 Iteration 14 RMS(Cart)= 0.00000098 RMS(Int)= 0.00267736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043273 0.355271 0.007735 2 6 0 0.050948 0.389283 1.400381 3 6 0 1.204799 0.054787 2.135555 4 6 0 2.353470 -0.328990 1.413471 5 6 0 2.346666 -0.361530 0.022997 6 6 0 1.192899 -0.018748 -0.689439 7 1 0 1.191082 -0.048547 -1.775576 8 1 0 3.244815 -0.661984 -0.510539 9 1 0 3.256050 -0.614718 1.945756 10 6 0 1.152674 0.118367 3.596349 11 6 0 2.187201 -0.019457 4.457852 12 6 0 2.121654 0.031556 5.910397 13 6 0 1.014354 -0.113306 6.674858 14 6 0 0.932642 -0.053033 8.134417 15 6 0 2.010766 0.325912 8.960240 16 6 0 1.876277 0.354296 10.344310 17 6 0 0.661202 0.012095 10.946564 18 6 0 -0.420243 -0.357108 10.145519 19 6 0 -0.284538 -0.387181 8.759384 20 1 0 -1.131174 -0.678110 8.141506 21 1 0 -1.371307 -0.622096 10.600063 22 1 0 0.559665 0.038482 12.028037 23 1 0 2.722245 0.650847 10.959124 24 1 0 2.959145 0.610674 8.514268 25 1 0 0.067878 -0.322710 6.177078 26 1 0 3.082666 0.160281 6.405909 27 1 0 3.189467 -0.142140 4.050425 28 1 0 0.163868 0.323476 4.005762 29 1 0 -0.848369 0.683631 1.936877 30 1 0 -0.861397 0.620700 -0.533078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.442755 1.408453 0.000000 4 C 2.789502 2.411990 1.410013 0.000000 5 C 2.412397 2.780508 2.437228 1.390871 0.000000 6 C 1.395559 2.416172 2.825976 2.421860 1.398658 7 H 2.158874 3.402690 3.912520 3.405850 2.160601 8 H 3.399013 3.867500 3.417198 2.146438 1.087016 9 H 3.875402 3.402665 2.166078 1.086102 2.141981 10 C 3.763648 2.471734 1.463106 2.531205 3.797994 11 C 4.953825 3.752169 2.522635 3.064590 4.450885 12 C 6.266248 4.975543 3.884661 4.517308 5.904796 13 C 6.753746 5.385244 4.546404 5.433410 6.788514 14 C 8.185392 6.805900 6.006000 6.875029 8.239524 15 C 9.166201 7.810018 6.877457 7.582880 8.969934 16 C 10.497842 9.128358 8.241616 8.969642 10.356793 17 C 10.961641 9.573102 8.827864 9.688135 11.059145 18 C 10.173347 8.789571 8.183516 9.162038 10.493867 19 C 8.789201 7.407454 6.803571 7.805442 9.124053 20 H 8.282839 6.926724 6.485780 7.584925 8.837747 21 H 10.730969 9.363752 8.873691 9.917326 11.214524 22 H 12.035558 10.645606 9.913509 10.771341 12.143902 23 H 11.278173 9.928435 8.972920 9.602894 10.989306 24 H 8.996035 7.688564 6.638879 7.188263 8.568663 25 H 6.206533 4.829498 4.215329 5.283552 6.562552 26 H 7.086082 5.856540 4.666201 5.069078 6.446359 27 H 5.146775 4.141913 2.764853 2.772603 4.120512 28 H 3.999971 2.608657 2.157175 3.455437 4.593066 29 H 2.150449 1.087769 2.156483 3.398696 3.868275 30 H 1.086903 2.150393 3.422138 3.876382 3.400833 6 7 8 9 10 6 C 0.000000 7 H 1.086547 0.000000 8 H 2.157803 2.488863 0.000000 9 H 3.399415 4.293361 2.456776 0.000000 10 C 4.288170 5.374655 4.674669 2.772375 0.000000 11 C 5.242446 6.312584 5.120185 2.794172 1.353303 12 C 6.665054 7.742516 6.555220 4.174075 2.510234 13 C 7.367068 8.452529 7.543602 5.257473 3.090311 14 C 8.827760 9.913363 8.969517 6.634247 4.546631 15 C 9.690408 10.773572 9.601795 7.185993 5.436058 16 C 11.061184 12.145921 10.987878 8.566123 6.790747 17 C 11.648185 12.733314 11.764125 9.388326 7.367394 18 C 10.959609 12.033457 11.272851 8.989861 6.752168 19 C 9.570728 10.643191 9.922869 7.681996 5.383130 20 H 9.155417 10.204790 9.695742 7.592039 5.148668 21 H 11.592758 12.651136 12.031445 9.813741 7.481362 22 H 12.733360 13.818321 12.841985 10.457033 8.452893 23 H 11.767595 12.845474 11.556374 9.117423 7.547022 24 H 9.392764 10.461429 9.118575 6.688429 5.262284 25 H 6.964705 8.036259 7.411630 5.306014 2.833988 26 H 7.344878 8.399904 6.967042 4.530303 3.408849 27 H 5.144688 6.159918 4.590827 2.158099 2.102992 28 H 4.818810 5.883658 5.555208 3.832156 1.089691 29 H 3.399654 4.298576 4.955268 4.304887 2.660366 30 H 2.157191 2.490856 4.301948 4.962282 4.621795 11 12 13 14 15 11 C 0.000000 12 C 1.454918 0.000000 13 C 2.509879 1.353329 0.000000 14 C 3.884865 2.523325 1.463087 0.000000 15 C 4.519061 3.066021 2.531546 1.409942 0.000000 16 C 5.906501 4.452410 3.798216 2.437210 1.390878 17 C 6.665812 5.243689 4.288113 2.825967 2.421835 18 C 6.265966 4.954650 3.763376 2.442804 2.789482 19 C 4.974726 3.752576 2.471311 1.408463 2.411901 20 H 5.001474 4.007787 2.659577 2.156411 3.398554 21 H 7.124108 5.883962 4.621416 3.422196 3.876359 22 H 7.743380 6.313904 5.374598 3.912514 3.405832 23 H 6.557601 5.121902 4.675015 3.417177 2.146468 24 H 4.177018 2.795875 2.773047 2.165989 1.086003 25 H 2.745765 2.101099 1.089702 2.156784 3.455650 26 H 2.151532 1.088874 2.103591 2.766919 2.775069 27 H 1.088846 2.151718 3.408753 4.666925 5.070966 28 H 2.101396 2.746957 2.835168 4.216464 5.287523 29 H 4.008034 5.003509 5.152990 6.490314 7.591459 30 H 5.883292 7.124889 7.484086 8.876821 9.922667 16 17 18 19 20 16 C 0.000000 17 C 1.398650 0.000000 18 C 2.412389 1.395531 0.000000 19 C 2.780450 2.416112 1.393086 0.000000 20 H 3.868200 3.399609 2.150473 1.087752 0.000000 21 H 3.400817 2.157163 1.086900 2.150430 2.470892 22 H 2.160589 1.086550 2.158839 3.402640 4.298553 23 H 1.087014 2.157791 3.398993 3.867441 4.955193 24 H 2.141818 3.399250 3.875287 3.402540 4.304721 25 H 4.592871 4.817896 3.998496 2.607041 2.328736 26 H 4.123592 5.148105 5.150023 4.144469 4.633750 27 H 6.448559 7.346608 7.087058 5.856881 5.974290 28 H 6.565858 6.965560 6.204917 4.827321 4.447998 29 H 8.844043 9.159925 8.285423 6.929008 6.358596 30 H 11.219777 11.596158 10.732342 9.364745 8.775426 21 22 23 24 25 21 H 0.000000 22 H 2.490808 0.000000 23 H 4.301916 2.488839 0.000000 24 H 4.962165 4.293190 2.456635 0.000000 25 H 4.660868 5.882690 5.555308 3.833156 0.000000 26 H 6.167732 6.163496 4.593727 2.159465 3.061794 27 H 7.995548 8.401832 6.969739 4.532734 3.781478 28 H 6.836350 8.037087 7.416314 5.312503 2.267462 29 H 8.776628 10.209324 9.703160 7.600300 4.453261 30 H 11.213893 12.654644 12.038028 9.820953 6.839573 26 27 28 29 30 26 H 0.000000 27 H 2.377219 0.000000 28 H 3.782422 3.061543 0.000000 29 H 5.974879 4.631750 2.331227 0.000000 30 H 7.994821 6.164408 4.662679 2.470791 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3396986 0.1524733 0.1444791 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5745944698 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000459 0.001564 -0.000022 Rot= 1.000000 -0.000082 0.000000 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111209761 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020979 0.000011541 -0.000021103 2 6 0.000023501 0.000003552 0.000040980 3 6 -0.000019643 -0.000194353 -0.000115058 4 6 -0.000021274 0.000014802 0.000027503 5 6 -0.000003092 0.000014121 -0.000022446 6 6 -0.000001514 -0.000002160 0.000018107 7 1 -0.000000432 -0.000001052 -0.000000657 8 1 -0.000012289 0.000003944 0.000002739 9 1 -0.000012786 -0.000015807 0.000008631 10 6 -0.000122175 -0.000038229 0.000217168 11 6 0.000103990 0.001687799 -0.000115960 12 6 0.000107784 -0.001681729 0.000123186 13 6 -0.000099304 0.000031642 -0.000233073 14 6 -0.000016198 0.000193345 0.000111530 15 6 -0.000025198 -0.000023648 -0.000037558 16 6 -0.000008553 -0.000016220 0.000028109 17 6 -0.000000466 0.000005271 -0.000015556 18 6 0.000022592 -0.000005790 0.000024543 19 6 0.000023752 -0.000004657 -0.000035877 20 1 0.000008410 0.000010114 0.000002965 21 1 0.000010666 0.000003440 -0.000002085 22 1 -0.000000786 0.000001136 0.000000128 23 1 -0.000011033 -0.000004437 -0.000004742 24 1 -0.000016624 0.000019277 -0.000008657 25 1 0.000014187 0.000011207 -0.000140889 26 1 -0.000000054 0.000623190 -0.000035216 27 1 -0.000003483 -0.000623604 0.000036851 28 1 0.000017341 -0.000009443 0.000146240 29 1 0.000011660 -0.000009117 -0.000003154 30 1 0.000010044 -0.000004137 0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687799 RMS 0.000274771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642099 RMS 0.000125209 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.00205 0.01352 0.01768 0.01813 Eigenvalues --- 0.01967 0.02002 0.02008 0.02056 0.02062 Eigenvalues --- 0.02065 0.02086 0.02098 0.02122 0.02126 Eigenvalues --- 0.02133 0.02147 0.02154 0.02166 0.02166 Eigenvalues --- 0.02171 0.02202 0.02248 0.02471 0.02691 Eigenvalues --- 0.02729 0.14968 0.15812 0.15873 0.15981 Eigenvalues --- 0.15987 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16010 0.16023 0.16077 0.16168 Eigenvalues --- 0.20550 0.21373 0.21936 0.21985 0.22008 Eigenvalues --- 0.22014 0.22482 0.22964 0.23265 0.23684 Eigenvalues --- 0.25804 0.27285 0.34790 0.34884 0.35027 Eigenvalues --- 0.35067 0.35072 0.35119 0.35160 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35360 Eigenvalues --- 0.35405 0.36567 0.37455 0.39957 0.41168 Eigenvalues --- 0.41345 0.42164 0.42358 0.44776 0.45144 Eigenvalues --- 0.45295 0.45435 0.46155 0.46439 0.47032 Eigenvalues --- 0.47080 0.54504 0.564371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.37754720D-05 EMin= 1.53381854D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02600780 RMS(Int)= 0.00016294 Iteration 2 RMS(Cart)= 0.00037781 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001496 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00001 0.00000 -0.00001 -0.00001 2.63254 R2 2.63722 -0.00002 0.00000 0.00005 0.00005 2.63727 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66159 -0.00005 0.00000 -0.00016 -0.00016 2.66143 R5 2.05559 -0.00001 0.00000 -0.00004 -0.00004 2.05555 R6 2.66454 -0.00004 0.00000 -0.00020 -0.00020 2.66434 R7 2.76487 0.00007 0.00000 0.00029 0.00029 2.76516 R8 2.62837 0.00001 0.00000 0.00011 0.00011 2.62848 R9 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 R10 2.64308 -0.00002 0.00000 -0.00012 -0.00012 2.64296 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05328 0.00000 0.00000 0.00001 0.00001 2.05329 R13 2.55737 -0.00013 0.00000 -0.00022 -0.00022 2.55715 R14 2.05922 0.00004 0.00000 -0.00001 -0.00001 2.05920 R15 2.74940 -0.00025 0.00000 -0.00013 -0.00013 2.74927 R16 2.05762 0.00005 0.00000 0.00026 0.00026 2.05788 R17 2.55742 -0.00012 0.00000 -0.00016 -0.00016 2.55726 R18 2.05767 0.00006 0.00000 0.00026 0.00026 2.05793 R19 2.76483 0.00007 0.00000 0.00031 0.00031 2.76515 R20 2.05924 0.00005 0.00000 -0.00001 -0.00001 2.05923 R21 2.66440 -0.00005 0.00000 -0.00015 -0.00015 2.66425 R22 2.66161 -0.00004 0.00000 -0.00020 -0.00020 2.66141 R23 2.62838 0.00001 0.00000 0.00006 0.00006 2.62844 R24 2.05225 -0.00001 0.00000 -0.00005 -0.00005 2.05220 R25 2.64306 -0.00003 0.00000 -0.00007 -0.00007 2.64300 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63717 -0.00002 0.00000 -0.00005 -0.00005 2.63712 R28 2.05328 0.00000 0.00000 0.00001 0.00001 2.05329 R29 2.63255 0.00001 0.00000 0.00010 0.00010 2.63265 R30 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05553 A1 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A2 2.08983 0.00000 0.00000 0.00007 0.00007 2.08989 A3 2.09733 0.00000 0.00000 -0.00006 -0.00006 2.09727 A4 2.11826 -0.00001 0.00000 -0.00016 -0.00016 2.11810 A5 2.08875 0.00001 0.00000 0.00015 0.00015 2.08890 A6 2.07616 0.00000 0.00000 0.00001 0.00001 2.07617 A7 2.05412 0.00001 0.00000 0.00024 0.00024 2.05436 A8 2.07332 0.00001 0.00000 0.00043 0.00043 2.07376 A9 2.15574 -0.00002 0.00000 -0.00068 -0.00068 2.15506 A10 2.11104 0.00000 0.00000 -0.00008 -0.00008 2.11097 A11 2.09165 -0.00001 0.00000 -0.00027 -0.00027 2.09138 A12 2.08043 0.00001 0.00000 0.00034 0.00033 2.08077 A13 2.10311 0.00000 0.00000 -0.00010 -0.00010 2.10301 A14 2.08646 0.00001 0.00000 0.00008 0.00008 2.08654 A15 2.09360 0.00000 0.00000 0.00002 0.00002 2.09362 A16 2.08376 0.00000 0.00000 0.00009 0.00009 2.08385 A17 2.10058 0.00000 0.00000 -0.00006 -0.00006 2.10052 A18 2.09883 0.00000 0.00000 -0.00003 -0.00003 2.09880 A19 2.21922 0.00003 0.00000 -0.00014 -0.00014 2.21908 A20 1.99943 0.00013 0.00000 0.00161 0.00160 2.00103 A21 2.06424 -0.00016 0.00000 -0.00151 -0.00151 2.06274 A22 2.21123 -0.00057 0.00000 -0.00362 -0.00370 2.20753 A23 2.06796 0.00034 0.00000 0.00219 0.00211 2.07007 A24 2.00313 0.00024 0.00000 0.00231 0.00224 2.00537 A25 2.21063 -0.00056 0.00000 -0.00371 -0.00378 2.20685 A26 2.00282 0.00024 0.00000 0.00216 0.00208 2.00490 A27 2.06886 0.00034 0.00000 0.00244 0.00236 2.07122 A28 2.22031 0.00002 0.00000 0.00009 0.00009 2.22040 A29 2.06371 -0.00015 0.00000 -0.00156 -0.00156 2.06215 A30 1.99886 0.00013 0.00000 0.00143 0.00143 2.00029 A31 2.15636 -0.00002 0.00000 -0.00061 -0.00061 2.15575 A32 2.07276 0.00002 0.00000 0.00046 0.00046 2.07321 A33 2.05407 0.00001 0.00000 0.00016 0.00016 2.05422 A34 2.11110 0.00001 0.00000 0.00002 0.00002 2.11112 A35 2.09175 -0.00001 0.00000 -0.00036 -0.00036 2.09139 A36 2.08029 0.00001 0.00000 0.00033 0.00033 2.08062 A37 2.10308 0.00000 0.00000 -0.00012 -0.00012 2.10296 A38 2.08650 0.00000 0.00000 0.00013 0.00013 2.08663 A39 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09358 A40 2.08379 -0.00001 0.00000 0.00005 0.00005 2.08383 A41 2.09882 0.00000 0.00000 -0.00002 -0.00002 2.09880 A42 2.10056 0.00000 0.00000 -0.00002 -0.00002 2.10054 A43 2.09597 0.00001 0.00000 0.00006 0.00006 2.09603 A44 2.09733 -0.00001 0.00000 -0.00004 -0.00004 2.09728 A45 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08988 A46 2.11832 -0.00001 0.00000 -0.00016 -0.00016 2.11815 A47 2.07605 0.00000 0.00000 0.00006 0.00006 2.07612 A48 2.08881 0.00001 0.00000 0.00010 0.00010 2.08890 D1 0.00270 0.00000 0.00000 -0.00010 -0.00010 0.00261 D2 3.13958 0.00000 0.00000 -0.00046 -0.00046 3.13912 D3 -3.13932 0.00000 0.00000 0.00006 0.00006 -3.13926 D4 -0.00245 0.00000 0.00000 -0.00030 -0.00030 -0.00276 D5 0.00338 0.00000 0.00000 0.00047 0.00047 0.00385 D6 3.13957 0.00000 0.00000 -0.00004 -0.00004 3.13953 D7 -3.13778 0.00000 0.00000 0.00031 0.00031 -3.13746 D8 -0.00158 0.00000 0.00000 -0.00020 -0.00020 -0.00178 D9 -0.00981 0.00000 0.00000 -0.00062 -0.00062 -0.01044 D10 3.13454 -0.00002 0.00000 -0.00075 -0.00075 3.13380 D11 3.13647 0.00000 0.00000 -0.00026 -0.00027 3.13620 D12 -0.00236 -0.00001 0.00000 -0.00039 -0.00039 -0.00275 D13 0.01112 0.00000 0.00000 0.00099 0.00099 0.01211 D14 -3.11872 0.00001 0.00000 0.00185 0.00185 -3.11687 D15 -3.13338 0.00002 0.00000 0.00112 0.00112 -3.13226 D16 0.01996 0.00002 0.00000 0.00198 0.00198 0.02195 D17 -3.00353 -0.00001 0.00000 0.01197 0.01197 -2.99156 D18 0.11124 0.00006 0.00000 0.01004 0.01004 0.12128 D19 0.14100 -0.00003 0.00000 0.01184 0.01184 0.15284 D20 -3.02742 0.00005 0.00000 0.00991 0.00991 -3.01751 D21 -0.00538 0.00000 0.00000 -0.00064 -0.00064 -0.00603 D22 -3.14043 0.00000 0.00000 -0.00003 -0.00003 -3.14046 D23 3.12453 0.00000 0.00000 -0.00150 -0.00150 3.12303 D24 -0.01051 0.00000 0.00000 -0.00089 -0.00089 -0.01140 D25 -0.00205 0.00000 0.00000 -0.00010 -0.00010 -0.00215 D26 -3.13825 0.00000 0.00000 0.00041 0.00041 -3.13784 D27 3.13297 0.00000 0.00000 -0.00072 -0.00072 3.13225 D28 -0.00323 0.00000 0.00000 -0.00021 -0.00021 -0.00344 D29 -3.12937 0.00036 0.00000 0.01756 0.01756 -3.11180 D30 0.05939 -0.00012 0.00000 -0.00645 -0.00645 0.05294 D31 0.03993 0.00028 0.00000 0.01952 0.01952 0.05944 D32 -3.05450 -0.00020 0.00000 -0.00450 -0.00450 -3.05900 D33 0.31416 -0.00030 0.00000 0.00000 0.00000 0.31416 D34 -2.87342 0.00017 0.00000 0.02323 0.02323 -2.85019 D35 -2.87309 0.00017 0.00000 0.02325 0.02325 -2.84984 D36 0.22252 0.00064 0.00000 0.04648 0.04648 0.26900 D37 -3.13181 0.00036 0.00000 0.01730 0.01731 -3.11451 D38 0.03787 0.00028 0.00000 0.01896 0.01896 0.05682 D39 0.05731 -0.00012 0.00000 -0.00670 -0.00670 0.05061 D40 -3.05619 -0.00020 0.00000 -0.00505 -0.00505 -3.06124 D41 0.13330 -0.00003 0.00000 0.00771 0.00771 0.14101 D42 -3.01033 -0.00002 0.00000 0.00784 0.00784 -3.00248 D43 -3.03549 0.00005 0.00000 0.00607 0.00607 -3.02942 D44 0.10407 0.00006 0.00000 0.00620 0.00620 0.11027 D45 -3.13256 0.00002 0.00000 0.00088 0.00088 -3.13168 D46 0.02024 0.00002 0.00000 0.00166 0.00166 0.02189 D47 0.01104 0.00000 0.00000 0.00076 0.00076 0.01180 D48 -3.11935 0.00001 0.00000 0.00153 0.00153 -3.11782 D49 3.13398 -0.00002 0.00000 -0.00041 -0.00041 3.13357 D50 -0.00291 -0.00001 0.00000 -0.00031 -0.00031 -0.00322 D51 -0.00952 0.00000 0.00000 -0.00029 -0.00029 -0.00981 D52 3.13677 0.00000 0.00000 -0.00019 -0.00019 3.13658 D53 -0.00545 0.00000 0.00000 -0.00064 -0.00064 -0.00609 D54 -3.14069 0.00000 0.00000 -0.00008 -0.00008 -3.14077 D55 3.12501 -0.00001 0.00000 -0.00141 -0.00141 3.12360 D56 -0.01023 0.00000 0.00000 -0.00085 -0.00085 -0.01108 D57 -0.00205 0.00000 0.00000 0.00003 0.00003 -0.00202 D58 -3.13842 0.00000 0.00000 0.00040 0.00040 -3.13801 D59 3.13316 0.00000 0.00000 -0.00053 -0.00053 3.13263 D60 -0.00320 0.00000 0.00000 -0.00016 -0.00016 -0.00336 D61 0.00360 0.00000 0.00000 0.00043 0.00043 0.00403 D62 -3.13786 0.00000 0.00000 0.00022 0.00022 -3.13764 D63 3.13995 0.00000 0.00000 0.00006 0.00006 3.14001 D64 -0.00150 0.00000 0.00000 -0.00015 -0.00015 -0.00165 D65 0.00234 0.00000 0.00000 -0.00030 -0.00030 0.00204 D66 3.13920 0.00000 0.00000 -0.00040 -0.00040 3.13880 D67 -3.13939 0.00000 0.00000 -0.00009 -0.00009 -3.13948 D68 -0.00253 0.00000 0.00000 -0.00019 -0.00019 -0.00272 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.091119 0.001800 NO RMS Displacement 0.026117 0.001200 NO Predicted change in Energy=-3.709469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043368 0.377545 0.017262 2 6 0 0.057654 0.416636 1.409718 3 6 0 1.207490 0.061080 2.141125 4 6 0 2.344629 -0.349829 1.415932 5 6 0 2.331414 -0.387047 0.025562 6 6 0 1.182109 -0.022708 -0.683255 7 1 0 1.174998 -0.056572 -1.769256 8 1 0 3.220645 -0.708578 -0.510589 9 1 0 3.242599 -0.653773 1.945931 10 6 0 1.164015 0.131865 3.602023 11 6 0 2.202012 -0.011475 4.458254 12 6 0 2.136616 0.027377 5.911113 13 6 0 1.026999 -0.126707 6.670245 14 6 0 0.936387 -0.059751 8.129154 15 6 0 2.002907 0.345121 8.957598 16 6 0 1.861724 0.378000 10.340935 17 6 0 0.650848 0.015224 10.939513 18 6 0 -0.419523 -0.379158 10.135645 19 6 0 -0.276884 -0.414234 8.750274 20 1 0 -1.114718 -0.725178 8.130177 21 1 0 -1.367318 -0.660127 10.587380 22 1 0 0.543784 0.045517 12.020355 23 1 0 2.698741 0.694650 10.957938 24 1 0 2.946935 0.647234 8.513882 25 1 0 0.086957 -0.351574 6.167063 26 1 0 3.093634 0.176717 6.408863 27 1 0 3.200941 -0.151455 4.047846 28 1 0 0.180454 0.349714 4.017425 29 1 0 -0.832896 0.731849 1.948939 30 1 0 -0.857841 0.659638 -0.520853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.442565 1.408367 0.000000 4 C 2.789472 2.412004 1.409907 0.000000 5 C 2.412431 2.780608 2.437136 1.390931 0.000000 6 C 1.395585 2.416187 2.825736 2.421785 1.398594 7 H 2.158863 3.402684 3.912286 3.405798 2.160529 8 H 3.399026 3.867583 3.417126 2.146529 1.087001 9 H 3.875366 3.402525 2.165822 1.086108 2.142246 10 C 3.763870 2.472110 1.463258 2.530786 3.797784 11 C 4.953129 3.751682 2.522583 3.064400 4.450456 12 C 6.264326 4.973545 3.882939 4.515773 5.903338 13 C 6.744181 5.376615 4.536603 5.421600 6.776510 14 C 8.172607 6.793374 5.995381 6.865468 8.229303 15 C 9.152620 7.794845 6.868600 7.581323 8.968013 16 C 10.482588 9.111685 8.231971 8.967643 10.354363 17 C 10.945130 9.556672 8.816098 9.679915 11.049907 18 C 10.157192 8.775123 8.170271 9.147393 10.477667 19 C 8.774678 7.395000 6.790445 7.789035 9.106293 20 H 8.269011 6.916846 6.471445 7.562345 8.813339 21 H 10.714205 9.349836 8.859402 9.899005 11.194069 22 H 12.018107 10.628248 9.901511 10.763509 12.134982 23 H 11.262769 9.910658 8.964454 9.605531 10.991900 24 H 8.983094 7.672696 6.631838 7.192900 8.573225 25 H 6.193026 4.819060 4.199292 5.260260 6.538875 26 H 7.084985 5.853732 4.667387 5.076182 6.453320 27 H 5.147399 4.142788 2.766695 2.774814 4.121935 28 H 4.002607 2.611453 2.158382 3.455543 4.593954 29 H 2.150522 1.087749 2.156395 3.398645 3.868354 30 H 1.086886 2.150416 3.421986 3.876335 3.400803 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157744 2.488780 0.000000 9 H 3.399482 4.293512 2.457230 0.000000 10 C 4.288103 5.374595 4.674361 2.771350 0.000000 11 C 5.241702 6.311788 5.119860 2.794125 1.353187 12 C 6.663278 7.740789 6.554007 4.172509 2.507741 13 C 7.355871 8.441090 7.530939 5.244600 3.082145 14 C 8.815912 9.901286 8.960133 6.625989 4.536898 15 C 9.682719 10.766252 9.604152 7.190139 5.425072 16 C 11.052385 12.137429 10.990127 8.570150 6.779404 17 C 11.634964 12.719776 11.757235 9.383456 7.356337 18 C 10.942618 12.015542 11.256183 8.975410 6.742178 19 C 9.553712 10.625272 9.903683 7.664413 5.373910 20 H 9.134848 10.182760 9.667393 7.565462 5.141141 21 H 11.572946 12.629889 12.009025 9.794183 7.471955 22 H 12.719819 13.804427 12.835840 10.453068 8.441590 23 H 11.761469 12.840078 11.565836 9.128543 7.535357 24 H 9.388863 10.458396 9.129854 6.702091 5.250788 25 H 6.945097 8.015986 7.385018 5.278955 2.823685 26 H 7.347913 8.403405 6.977012 4.541989 3.406434 27 H 5.145442 6.160530 4.592397 2.161505 2.104305 28 H 4.820622 5.885564 5.555686 3.830771 1.089683 29 H 3.399712 4.298630 4.955330 4.304604 2.660887 30 H 2.157166 2.490763 4.301879 4.962226 4.622180 11 12 13 14 15 11 C 0.000000 12 C 1.454849 0.000000 13 C 2.507357 1.353245 0.000000 14 C 3.883252 2.523460 1.463253 0.000000 15 C 4.517843 3.065928 2.531205 1.409860 0.000000 16 C 5.905373 4.452171 3.798087 2.437181 1.390912 17 C 6.664348 5.243325 4.288156 2.825822 2.421752 18 C 6.264217 4.954371 3.763662 2.442646 2.789362 19 C 4.972784 3.752445 2.471701 1.408359 2.411856 20 H 4.999309 4.007712 2.660173 2.156346 3.398493 21 H 7.122293 5.883680 4.621822 3.422043 3.876226 22 H 7.741985 6.313500 5.374647 3.912373 3.405772 23 H 6.556772 5.121688 4.674790 3.417168 2.146560 24 H 4.175755 2.795577 2.772028 2.165675 1.085977 25 H 2.740284 2.100051 1.089695 2.157890 3.455912 26 H 2.152971 1.089010 2.105082 2.769302 2.777426 27 H 1.088985 2.153261 3.406408 4.668371 5.078143 28 H 2.100354 2.741628 2.825079 4.200645 5.265612 29 H 4.007475 5.001310 5.146558 6.477040 7.570511 30 H 5.882567 7.122970 7.475484 8.863374 9.905748 16 17 18 19 20 16 C 0.000000 17 C 1.398615 0.000000 18 C 2.412368 1.395504 0.000000 19 C 2.780555 2.416172 1.393137 0.000000 20 H 3.868290 3.399674 2.150565 1.087737 0.000000 21 H 3.400758 2.157102 1.086887 2.150457 2.471009 22 H 2.160547 1.086554 2.158804 3.402689 4.298614 23 H 1.086994 2.157737 3.398941 3.867525 4.955262 24 H 2.142030 3.399285 3.875130 3.402294 4.304390 25 H 4.593831 4.819625 4.000866 2.609461 2.331827 26 H 4.125447 5.149764 5.151716 4.146303 4.635361 27 H 6.455757 7.350226 7.086671 5.854669 5.968207 28 H 6.543261 6.946111 6.190626 4.815874 4.443827 29 H 8.821099 9.140321 8.272084 6.919597 6.356891 30 H 11.200616 11.577193 10.715978 9.351177 8.764932 21 22 23 24 25 21 H 0.000000 22 H 2.490715 0.000000 23 H 4.301810 2.488763 0.000000 24 H 4.961992 4.293314 2.457084 0.000000 25 H 4.663616 5.884504 5.555941 3.832056 0.000000 26 H 6.169312 6.165046 4.595463 2.161946 3.062298 27 H 7.993325 8.405961 6.979791 4.543996 3.772005 28 H 6.824932 8.016947 7.391311 5.287728 2.263072 29 H 8.766178 10.188215 9.676565 7.575801 4.451125 30 H 11.197955 12.634223 12.017203 9.803209 6.829599 26 27 28 29 30 26 H 0.000000 27 H 2.386129 0.000000 28 H 3.773000 3.061934 0.000000 29 H 5.967976 4.632222 2.334853 0.000000 30 H 7.991767 6.164787 4.665841 2.470973 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3279208 0.1527778 0.1448955 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8657861380 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000555 0.002195 0.000068 Rot= 1.000000 -0.000112 -0.000006 0.000011 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111246947 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014602 0.000004214 -0.000023771 2 6 0.000005177 -0.000008492 0.000024831 3 6 -0.000004018 0.000014104 -0.000028644 4 6 -0.000004800 0.000006736 0.000001539 5 6 0.000013623 -0.000001868 0.000006255 6 6 -0.000022868 -0.000001461 0.000004678 7 1 -0.000000067 0.000002264 -0.000000150 8 1 -0.000003395 -0.000000737 -0.000000787 9 1 -0.000005128 0.000000484 -0.000001675 10 6 0.000059949 0.000259925 0.000041600 11 6 -0.000059045 -0.000561625 -0.000066723 12 6 -0.000087194 0.000555903 0.000063175 13 6 0.000073675 -0.000263087 -0.000041770 14 6 0.000039775 -0.000009468 0.000024181 15 6 -0.000030489 -0.000008263 -0.000024617 16 6 -0.000000988 0.000000268 0.000007413 17 6 0.000007512 0.000011267 0.000000499 18 6 -0.000004603 -0.000013608 -0.000014711 19 6 -0.000012581 0.000003982 0.000006028 20 1 0.000000159 0.000004403 0.000000231 21 1 0.000000669 0.000000118 0.000001860 22 1 -0.000002137 -0.000001308 -0.000001061 23 1 0.000002857 0.000000378 -0.000004687 24 1 0.000011998 0.000006237 0.000006331 25 1 -0.000007409 0.000011993 -0.000006523 26 1 0.000009838 0.000016782 0.000000009 27 1 0.000009683 -0.000018428 0.000016143 28 1 -0.000004567 -0.000008340 0.000013464 29 1 0.000000715 -0.000001882 -0.000003092 30 1 -0.000000944 -0.000000491 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561625 RMS 0.000094476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269283 RMS 0.000033861 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-05 DEPred=-3.71D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 9.4145D-01 2.2220D-01 Trust test= 1.00D+00 RLast= 7.41D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00207 0.01356 0.01768 0.01813 Eigenvalues --- 0.01967 0.02002 0.02008 0.02055 0.02062 Eigenvalues --- 0.02064 0.02086 0.02099 0.02122 0.02126 Eigenvalues --- 0.02133 0.02147 0.02154 0.02166 0.02166 Eigenvalues --- 0.02171 0.02202 0.02253 0.02459 0.02692 Eigenvalues --- 0.02739 0.14969 0.15807 0.15878 0.15977 Eigenvalues --- 0.15988 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16024 0.16078 0.16171 Eigenvalues --- 0.20457 0.21327 0.21918 0.21984 0.22007 Eigenvalues --- 0.22014 0.22473 0.22900 0.23265 0.23678 Eigenvalues --- 0.25805 0.27287 0.34790 0.34884 0.35027 Eigenvalues --- 0.35067 0.35072 0.35118 0.35160 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35360 Eigenvalues --- 0.35404 0.36567 0.37461 0.39952 0.41168 Eigenvalues --- 0.41345 0.42163 0.42356 0.44775 0.45144 Eigenvalues --- 0.45294 0.45434 0.46156 0.46436 0.47032 Eigenvalues --- 0.47079 0.54504 0.564101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60331978D-07 EMin= 1.53424830D-03 Quartic linear search produced a step of 0.00595. Iteration 1 RMS(Cart)= 0.00155764 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00001 0.00000 0.00004 0.00004 2.63257 R2 2.63727 -0.00002 0.00000 -0.00004 -0.00004 2.63723 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66143 -0.00001 0.00000 -0.00002 -0.00002 2.66140 R5 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R6 2.66434 -0.00001 0.00000 -0.00002 -0.00002 2.66432 R7 2.76516 0.00002 0.00000 0.00004 0.00004 2.76519 R8 2.62848 0.00000 0.00000 -0.00001 -0.00001 2.62847 R9 2.05245 -0.00001 0.00000 -0.00001 -0.00001 2.05243 R10 2.64296 0.00001 0.00000 0.00003 0.00002 2.64298 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55715 -0.00003 0.00000 -0.00006 -0.00007 2.55709 R14 2.05920 0.00001 0.00000 0.00001 0.00001 2.05921 R15 2.74927 0.00002 0.00000 0.00012 0.00012 2.74939 R16 2.05788 0.00001 0.00000 0.00001 0.00001 2.05790 R17 2.55726 -0.00006 0.00000 -0.00010 -0.00011 2.55716 R18 2.05793 0.00001 0.00000 0.00003 0.00003 2.05796 R19 2.76515 0.00000 0.00000 0.00003 0.00003 2.76518 R20 2.05923 0.00001 0.00000 0.00001 0.00001 2.05923 R21 2.66425 -0.00002 0.00000 -0.00006 -0.00007 2.66418 R22 2.66141 0.00001 0.00000 0.00001 0.00001 2.66143 R23 2.62844 0.00000 0.00000 0.00001 0.00001 2.62845 R24 2.05220 0.00001 0.00000 0.00002 0.00002 2.05222 R25 2.64300 0.00000 0.00000 -0.00001 -0.00001 2.64299 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63712 0.00001 0.00000 0.00002 0.00002 2.63714 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63265 -0.00001 0.00000 -0.00002 -0.00002 2.63262 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05552 A1 2.09602 0.00000 0.00000 -0.00001 -0.00001 2.09601 A2 2.08989 0.00000 0.00000 0.00000 0.00000 2.08990 A3 2.09727 0.00000 0.00000 0.00001 0.00001 2.09728 A4 2.11810 0.00000 0.00000 0.00001 0.00001 2.11811 A5 2.08890 0.00000 0.00000 -0.00002 -0.00002 2.08888 A6 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A7 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A8 2.07376 0.00000 0.00000 -0.00005 -0.00005 2.07371 A9 2.15506 0.00000 0.00000 0.00006 0.00005 2.15511 A10 2.11097 0.00000 0.00000 0.00001 0.00001 2.11098 A11 2.09138 0.00000 0.00000 0.00001 0.00001 2.09139 A12 2.08077 0.00000 0.00000 -0.00002 -0.00001 2.08075 A13 2.10301 0.00000 0.00000 0.00000 0.00000 2.10300 A14 2.08654 0.00000 0.00000 0.00001 0.00001 2.08655 A15 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09361 A16 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A18 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A19 2.21908 0.00003 0.00000 0.00021 0.00021 2.21928 A20 2.00103 0.00000 0.00001 -0.00005 -0.00005 2.00099 A21 2.06274 -0.00002 -0.00001 -0.00015 -0.00016 2.06257 A22 2.20753 -0.00006 -0.00002 -0.00028 -0.00030 2.20723 A23 2.07007 0.00005 0.00001 0.00029 0.00030 2.07038 A24 2.00537 0.00001 0.00001 -0.00001 0.00000 2.00537 A25 2.20685 -0.00005 -0.00002 -0.00016 -0.00019 2.20666 A26 2.00490 0.00002 0.00001 0.00007 0.00008 2.00498 A27 2.07122 0.00003 0.00001 0.00010 0.00011 2.07133 A28 2.22040 0.00000 0.00000 0.00001 0.00001 2.22042 A29 2.06215 -0.00001 -0.00001 0.00001 0.00000 2.06215 A30 2.00029 0.00000 0.00001 -0.00002 -0.00002 2.00028 A31 2.15575 0.00001 0.00000 0.00004 0.00004 2.15578 A32 2.07321 -0.00002 0.00000 -0.00008 -0.00007 2.07314 A33 2.05422 0.00001 0.00000 0.00004 0.00004 2.05426 A34 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11110 A35 2.09139 0.00001 0.00000 0.00008 0.00007 2.09146 A36 2.08062 -0.00001 0.00000 -0.00006 -0.00006 2.08056 A37 2.10296 0.00000 0.00000 -0.00001 -0.00001 2.10295 A38 2.08663 -0.00001 0.00000 -0.00003 -0.00003 2.08660 A39 2.09358 0.00001 0.00000 0.00003 0.00003 2.09362 A40 2.08383 0.00000 0.00000 0.00001 0.00001 2.08385 A41 2.09880 0.00000 0.00000 0.00002 0.00002 2.09882 A42 2.10054 0.00000 0.00000 -0.00003 -0.00003 2.10051 A43 2.09603 0.00000 0.00000 -0.00002 -0.00002 2.09601 A44 2.09728 0.00000 0.00000 -0.00002 -0.00002 2.09726 A45 2.08988 0.00000 0.00000 0.00004 0.00004 2.08991 A46 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A47 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A48 2.08890 0.00000 0.00000 0.00001 0.00001 2.08892 D1 0.00261 0.00000 0.00000 0.00003 0.00003 0.00264 D2 3.13912 0.00000 0.00000 0.00010 0.00010 3.13922 D3 -3.13926 0.00000 0.00000 -0.00003 -0.00003 -3.13929 D4 -0.00276 0.00000 0.00000 0.00004 0.00004 -0.00272 D5 0.00385 0.00000 0.00000 -0.00016 -0.00015 0.00370 D6 3.13953 0.00000 0.00000 0.00002 0.00002 3.13955 D7 -3.13746 0.00000 0.00000 -0.00010 -0.00009 -3.13756 D8 -0.00178 0.00000 0.00000 0.00008 0.00008 -0.00170 D9 -0.01044 0.00000 0.00000 0.00015 0.00015 -0.01029 D10 3.13380 0.00000 0.00000 0.00004 0.00004 3.13384 D11 3.13620 0.00000 0.00000 0.00009 0.00008 3.13629 D12 -0.00275 0.00000 0.00000 -0.00003 -0.00003 -0.00278 D13 0.01211 0.00000 0.00001 -0.00022 -0.00022 0.01189 D14 -3.11687 0.00000 0.00001 -0.00039 -0.00037 -3.11724 D15 -3.13226 0.00000 0.00001 -0.00011 -0.00010 -3.13236 D16 0.02195 0.00000 0.00001 -0.00027 -0.00026 0.02169 D17 -2.99156 0.00000 0.00007 -0.00218 -0.00211 -2.99367 D18 0.12128 0.00000 0.00006 -0.00209 -0.00203 0.11925 D19 0.15284 0.00000 0.00007 -0.00230 -0.00223 0.15061 D20 -3.01751 0.00000 0.00006 -0.00221 -0.00215 -3.01966 D21 -0.00603 0.00000 0.00000 0.00011 0.00010 -0.00592 D22 -3.14046 0.00000 0.00000 0.00004 0.00004 -3.14042 D23 3.12303 0.00000 -0.00001 0.00027 0.00026 3.12329 D24 -0.01140 0.00000 -0.00001 0.00020 0.00020 -0.01120 D25 -0.00215 0.00000 0.00000 0.00009 0.00009 -0.00207 D26 -3.13784 0.00000 0.00000 -0.00009 -0.00009 -3.13793 D27 3.13225 0.00000 0.00000 0.00015 0.00015 3.13240 D28 -0.00344 0.00000 0.00000 -0.00003 -0.00003 -0.00347 D29 -3.11180 -0.00008 0.00010 -0.00065 -0.00055 -3.11235 D30 0.05294 0.00005 -0.00004 -0.00068 -0.00071 0.05222 D31 0.05944 -0.00008 0.00012 -0.00075 -0.00064 0.05881 D32 -3.05900 0.00006 -0.00003 -0.00077 -0.00080 -3.05980 D33 0.31416 0.00027 0.00000 0.00000 0.00000 0.31416 D34 -2.85019 0.00014 0.00014 0.00008 0.00022 -2.84997 D35 -2.84984 0.00014 0.00014 0.00003 0.00016 -2.84967 D36 0.26900 0.00001 0.00028 0.00010 0.00038 0.26938 D37 -3.11451 -0.00007 0.00010 -0.00018 -0.00008 -3.11458 D38 0.05682 -0.00008 0.00011 -0.00024 -0.00013 0.05670 D39 0.05061 0.00006 -0.00004 -0.00026 -0.00030 0.05031 D40 -3.06124 0.00006 -0.00003 -0.00032 -0.00035 -3.06159 D41 0.14101 0.00000 0.00005 0.00088 0.00093 0.14194 D42 -3.00248 0.00000 0.00005 0.00069 0.00073 -3.00175 D43 -3.02942 0.00001 0.00004 0.00094 0.00097 -3.02845 D44 0.11027 0.00000 0.00004 0.00074 0.00078 0.11105 D45 -3.13168 0.00000 0.00001 -0.00012 -0.00011 -3.13179 D46 0.02189 0.00000 0.00001 -0.00002 -0.00001 0.02188 D47 0.01180 0.00000 0.00000 0.00007 0.00008 0.01188 D48 -3.11782 0.00000 0.00001 0.00017 0.00018 -3.11764 D49 3.13357 0.00000 0.00000 -0.00001 -0.00001 3.13356 D50 -0.00322 0.00000 0.00000 0.00002 0.00002 -0.00321 D51 -0.00981 0.00000 0.00000 -0.00019 -0.00019 -0.01000 D52 3.13658 0.00000 0.00000 -0.00017 -0.00017 3.13641 D53 -0.00609 0.00000 0.00000 0.00002 0.00001 -0.00607 D54 -3.14077 0.00000 0.00000 0.00005 0.00005 -3.14072 D55 3.12360 0.00000 -0.00001 -0.00008 -0.00009 3.12352 D56 -0.01108 0.00000 -0.00001 -0.00004 -0.00005 -0.01113 D57 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D58 -3.13801 0.00000 0.00000 -0.00002 -0.00002 -3.13803 D59 3.13263 0.00000 0.00000 -0.00003 -0.00003 3.13260 D60 -0.00336 0.00000 0.00000 -0.00006 -0.00006 -0.00342 D61 0.00403 0.00000 0.00000 -0.00012 -0.00011 0.00391 D62 -3.13764 0.00000 0.00000 0.00002 0.00002 -3.13762 D63 3.14001 0.00000 0.00000 -0.00009 -0.00009 3.13992 D64 -0.00165 0.00000 0.00000 0.00004 0.00004 -0.00160 D65 0.00204 0.00000 0.00000 0.00021 0.00021 0.00225 D66 3.13880 0.00000 0.00000 0.00019 0.00019 3.13899 D67 -3.13948 0.00000 0.00000 0.00008 0.00008 -3.13941 D68 -0.00272 0.00000 0.00000 0.00005 0.00005 -0.00267 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006412 0.001800 NO RMS Displacement 0.001558 0.001200 NO Predicted change in Energy=-8.155243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042431 0.376630 0.018147 2 6 0 0.057373 0.415343 1.410626 3 6 0 1.207967 0.060903 2.141356 4 6 0 2.345266 -0.348317 1.415477 5 6 0 2.331383 -0.385238 0.025110 6 6 0 1.181252 -0.022153 -0.683036 7 1 0 1.173646 -0.055699 -1.769044 8 1 0 3.220743 -0.705493 -0.511583 9 1 0 3.243967 -0.651042 1.944922 10 6 0 1.165053 0.131205 3.602313 11 6 0 2.203005 -0.013376 4.458336 12 6 0 2.137499 0.025770 5.911248 13 6 0 1.027514 -0.126815 6.670044 14 6 0 0.936558 -0.059669 8.128939 15 6 0 2.002970 0.344860 8.957630 16 6 0 1.861342 0.378046 10.340921 17 6 0 0.650110 0.015905 10.939150 18 6 0 -0.420180 -0.378159 10.134998 19 6 0 -0.277127 -0.413411 8.749686 20 1 0 -1.114928 -0.723931 8.129337 21 1 0 -1.368242 -0.658611 10.586493 22 1 0 0.542679 0.046410 12.019949 23 1 0 2.698298 0.694476 10.958118 24 1 0 2.947287 0.646574 8.514225 25 1 0 0.087305 -0.350429 6.166607 26 1 0 3.094599 0.174174 6.409156 27 1 0 3.201783 -0.154848 4.048055 28 1 0 0.181798 0.349753 4.018087 29 1 0 -0.833293 0.729326 1.950365 30 1 0 -0.859379 0.657821 -0.519435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393097 0.000000 3 C 2.442575 1.408354 0.000000 4 C 2.789468 2.411982 1.409897 0.000000 5 C 2.412425 2.780594 2.437129 1.390926 0.000000 6 C 1.395564 2.416180 2.825738 2.421790 1.398607 7 H 2.158845 3.402683 3.912288 3.405803 2.160541 8 H 3.399011 3.867567 3.417120 2.146531 1.086998 9 H 3.875359 3.402504 2.165813 1.086102 2.142227 10 C 3.763876 2.472081 1.463277 2.530829 3.797818 11 C 4.953329 3.751810 2.522700 3.064542 4.450647 12 C 6.264268 4.973358 3.882956 4.516090 5.903654 13 C 6.743262 5.375555 4.536168 5.421809 6.776578 14 C 8.171583 6.792226 5.994944 6.865737 8.229433 15 C 9.151999 7.794074 6.868352 7.581671 8.968323 16 C 10.481799 9.110756 8.231668 8.968018 10.354685 17 C 10.943843 9.555294 8.815578 9.680215 11.050061 18 C 10.155510 8.773390 8.169575 9.147603 10.477642 19 C 8.773030 7.393276 6.789736 7.789211 9.106226 20 H 8.266929 6.914717 6.470528 7.562404 8.813074 21 H 10.712220 9.347850 8.858606 9.899190 11.193961 22 H 12.016760 10.626823 9.900981 10.763826 12.135153 23 H 11.262221 9.909945 8.964252 9.605939 10.992319 24 H 8.983006 7.672431 6.631871 7.193362 8.573742 25 H 6.191461 4.817329 4.198539 5.260384 6.538737 26 H 7.085317 5.853905 4.667583 5.076547 6.453796 27 H 5.148217 4.143485 2.767192 2.775161 4.122471 28 H 4.002457 2.611252 2.158374 3.455644 4.593995 29 H 2.150523 1.087745 2.156388 3.398626 3.868337 30 H 1.086887 2.150433 3.421993 3.876332 3.400803 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157747 2.488784 0.000000 9 H 3.399478 4.293507 2.457218 0.000000 10 C 4.288123 5.374615 4.674405 2.771414 0.000000 11 C 5.241924 6.312023 5.120050 2.794185 1.353153 12 C 6.663428 7.740965 6.554458 4.173019 2.507578 13 C 7.355432 8.440653 7.531327 5.245404 3.081634 14 C 8.815451 9.900823 8.960648 6.626909 4.536406 15 C 9.682580 10.766140 9.604802 7.190965 5.424682 16 C 11.052163 12.137229 10.990854 8.571084 6.778981 17 C 11.634378 12.719175 11.757885 9.384511 7.355789 18 C 10.941717 12.014595 11.256694 8.976513 6.741542 19 C 9.552811 10.624330 9.904116 7.665467 5.373262 20 H 9.133611 10.181457 9.667672 7.566523 5.140381 21 H 11.571831 12.628697 12.009508 9.795370 7.471289 22 H 12.719209 13.803799 12.836536 10.454165 8.441038 23 H 11.761439 12.840093 11.566629 9.129397 7.534984 24 H 9.389125 10.458710 9.130612 6.702803 5.250604 25 H 6.944213 8.015083 7.385305 5.279916 2.822962 26 H 7.348375 8.403919 6.977561 4.542321 3.406370 27 H 5.146200 6.161316 4.592806 2.161286 2.104466 28 H 4.820558 5.885494 5.555775 3.830990 1.089689 29 H 3.399693 4.298613 4.955310 4.304590 2.660840 30 H 2.157152 2.490748 4.301869 4.962219 4.622170 11 12 13 14 15 11 C 0.000000 12 C 1.454914 0.000000 13 C 2.507249 1.353190 0.000000 14 C 3.883214 2.523433 1.463269 0.000000 15 C 4.517963 3.066001 2.531214 1.409826 0.000000 16 C 5.905485 4.452232 3.798090 2.437147 1.390918 17 C 6.664329 5.243303 4.288131 2.825783 2.421748 18 C 6.264076 4.954286 3.763628 2.442631 2.789374 19 C 4.972602 3.752337 2.471667 1.408366 2.411859 20 H 4.998981 4.007525 2.660102 2.156349 3.398481 21 H 7.122109 5.883581 4.621799 3.422048 3.876238 22 H 7.741979 6.313486 5.374621 3.912333 3.405777 23 H 6.556946 5.121774 4.674785 3.417121 2.146547 24 H 4.176089 2.795826 2.772122 2.165700 1.085990 25 H 2.740070 2.100008 1.089700 2.157897 3.455867 26 H 2.153094 1.089025 2.105112 2.769382 2.777680 27 H 1.088991 2.153325 3.406326 4.668395 5.078463 28 H 2.100228 2.741129 2.824045 4.199570 5.264578 29 H 4.007572 5.000919 5.144993 6.475312 7.569278 30 H 5.882763 7.122812 7.474264 8.861972 9.904835 16 17 18 19 20 16 C 0.000000 17 C 1.398609 0.000000 18 C 2.412383 1.395516 0.000000 19 C 2.780554 2.416160 1.393124 0.000000 20 H 3.868286 3.399671 2.150560 1.087734 0.000000 21 H 3.400761 2.157101 1.086887 2.150468 2.471042 22 H 2.160552 1.086553 2.158794 3.402666 4.298598 23 H 1.086994 2.157752 3.398967 3.867524 4.955257 24 H 2.142009 3.399269 3.875154 3.402331 4.304418 25 H 4.593776 4.819555 4.000805 2.609421 2.331775 26 H 4.125684 5.149895 5.151761 4.146309 4.635271 27 H 6.456076 7.350331 7.086561 5.854486 5.967806 28 H 6.542163 6.944917 6.189413 4.814672 4.442598 29 H 8.819631 9.138255 8.269547 6.917076 6.353816 30 H 11.199461 11.575395 10.713687 9.348966 8.762180 21 22 23 24 25 21 H 0.000000 22 H 2.490677 0.000000 23 H 4.301825 2.488808 0.000000 24 H 4.962015 4.293301 2.457012 0.000000 25 H 4.663581 5.884425 5.555870 3.832078 0.000000 26 H 6.169330 6.165194 4.595740 2.162447 3.062329 27 H 7.993127 8.406094 6.980245 4.544636 3.771801 28 H 6.823736 8.015737 7.390239 5.286898 2.261708 29 H 8.763290 10.186078 9.675380 7.575216 4.448603 30 H 11.195247 12.632328 12.016349 9.802950 6.827586 26 27 28 29 30 26 H 0.000000 27 H 2.386324 0.000000 28 H 3.772592 3.061997 0.000000 29 H 5.968027 4.632915 2.334515 0.000000 30 H 7.992073 6.165665 4.665625 2.470972 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3273028 0.1527993 0.1449049 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8776529161 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000123 -0.000103 -0.000028 Rot= 1.000000 0.000004 0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111247026 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005218 -0.000000265 -0.000006593 2 6 0.000001820 -0.000003454 0.000008110 3 6 -0.000005444 0.000006860 -0.000005923 4 6 -0.000000551 -0.000000502 -0.000005311 5 6 0.000005066 -0.000002696 0.000005801 6 6 -0.000007916 0.000002629 0.000000649 7 1 0.000000392 0.000000367 0.000000059 8 1 -0.000000744 0.000000204 -0.000000654 9 1 -0.000001024 -0.000001857 -0.000001863 10 6 0.000049739 0.000264981 0.000003698 11 6 -0.000045445 -0.000560926 -0.000017199 12 6 -0.000051370 0.000562534 0.000010891 13 6 0.000046902 -0.000263728 0.000005333 14 6 0.000010470 0.000002591 -0.000001495 15 6 -0.000008116 -0.000004096 -0.000011458 16 6 -0.000002713 0.000000435 0.000007258 17 6 0.000004746 0.000000947 0.000002181 18 6 -0.000000750 0.000000747 -0.000005917 19 6 -0.000005093 -0.000000951 0.000008401 20 1 0.000000505 -0.000000326 -0.000000526 21 1 -0.000000062 0.000000109 -0.000000126 22 1 0.000000344 -0.000000446 -0.000000069 23 1 0.000000841 -0.000000113 -0.000001386 24 1 0.000003171 0.000000224 0.000000098 25 1 0.000000144 -0.000002702 0.000001584 26 1 0.000001396 -0.000000134 -0.000002334 27 1 0.000000318 -0.000000393 0.000008139 28 1 -0.000000399 0.000000397 -0.000001169 29 1 -0.000000530 -0.000000049 -0.000000998 30 1 -0.000000915 -0.000000388 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562534 RMS 0.000093201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000274972 RMS 0.000032480 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.86D-08 DEPred=-8.16D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 4.96D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00167 0.00208 0.01343 0.01772 0.01813 Eigenvalues --- 0.01961 0.02002 0.02016 0.02049 0.02062 Eigenvalues --- 0.02065 0.02087 0.02096 0.02121 0.02125 Eigenvalues --- 0.02134 0.02147 0.02154 0.02165 0.02167 Eigenvalues --- 0.02172 0.02215 0.02241 0.02474 0.02676 Eigenvalues --- 0.02730 0.14796 0.15469 0.15848 0.15959 Eigenvalues --- 0.15992 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16015 0.16024 0.16076 0.16184 Eigenvalues --- 0.20028 0.21552 0.21915 0.21987 0.22005 Eigenvalues --- 0.22063 0.22589 0.23003 0.23391 0.23638 Eigenvalues --- 0.26061 0.27125 0.34776 0.34873 0.35039 Eigenvalues --- 0.35067 0.35071 0.35121 0.35157 0.35162 Eigenvalues --- 0.35175 0.35177 0.35208 0.35217 0.35303 Eigenvalues --- 0.35409 0.36551 0.37054 0.40263 0.41166 Eigenvalues --- 0.41352 0.42156 0.42396 0.44765 0.45137 Eigenvalues --- 0.45299 0.45378 0.45974 0.46409 0.47049 Eigenvalues --- 0.47111 0.54489 0.557611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.38202175D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96746 0.03254 Iteration 1 RMS(Cart)= 0.00020482 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 0.00000 0.00000 0.00001 0.00001 2.63258 R2 2.63723 0.00000 0.00000 -0.00001 -0.00001 2.63722 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66140 0.00000 0.00000 -0.00001 -0.00001 2.66139 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66432 0.00000 0.00000 0.00000 0.00000 2.66432 R7 2.76519 0.00001 0.00000 0.00002 0.00002 2.76521 R8 2.62847 0.00000 0.00000 -0.00001 -0.00001 2.62846 R9 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R10 2.64298 0.00000 0.00000 0.00001 0.00001 2.64299 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55709 -0.00001 0.00000 -0.00002 -0.00001 2.55707 R14 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R15 2.74939 0.00002 0.00000 0.00006 0.00006 2.74945 R16 2.05790 0.00000 0.00000 -0.00001 -0.00001 2.05789 R17 2.55716 -0.00001 0.00000 -0.00002 -0.00002 2.55714 R18 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R19 2.76518 0.00000 0.00000 0.00000 0.00000 2.76517 R20 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R21 2.66418 -0.00001 0.00000 -0.00002 -0.00002 2.66417 R22 2.66143 0.00001 0.00000 0.00001 0.00001 2.66144 R23 2.62845 0.00001 0.00000 0.00001 0.00001 2.62846 R24 2.05222 0.00000 0.00000 0.00001 0.00001 2.05223 R25 2.64299 0.00000 0.00000 -0.00001 -0.00001 2.64298 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63262 0.00000 0.00000 -0.00001 -0.00001 2.63262 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08989 A3 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A4 2.11811 0.00000 0.00000 0.00000 0.00000 2.11810 A5 2.08888 0.00000 0.00000 -0.00001 -0.00001 2.08888 A6 2.07618 0.00000 0.00000 0.00001 0.00001 2.07619 A7 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A8 2.07371 0.00000 0.00000 0.00000 0.00000 2.07371 A9 2.15511 0.00000 0.00000 0.00000 0.00000 2.15512 A10 2.11098 0.00000 0.00000 0.00001 0.00001 2.11098 A11 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A12 2.08075 0.00000 0.00000 -0.00001 -0.00001 2.08074 A13 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10300 A14 2.08655 0.00000 0.00000 0.00001 0.00001 2.08656 A15 2.09361 0.00000 0.00000 0.00000 0.00000 2.09360 A16 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A18 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A19 2.21928 0.00001 -0.00001 0.00003 0.00003 2.21931 A20 2.00099 -0.00001 0.00000 -0.00002 -0.00002 2.00097 A21 2.06257 0.00000 0.00001 -0.00002 -0.00001 2.06256 A22 2.20723 0.00000 0.00001 -0.00001 0.00000 2.20723 A23 2.07038 0.00000 -0.00001 0.00006 0.00005 2.07043 A24 2.00537 -0.00001 0.00000 -0.00005 -0.00005 2.00532 A25 2.20666 0.00001 0.00001 0.00001 0.00002 2.20667 A26 2.00498 -0.00001 0.00000 -0.00003 -0.00003 2.00495 A27 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A28 2.22042 -0.00001 0.00000 -0.00001 -0.00001 2.22040 A29 2.06215 0.00001 0.00000 0.00001 0.00001 2.06216 A30 2.00028 0.00000 0.00000 0.00000 0.00000 2.00028 A31 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A32 2.07314 0.00000 0.00000 0.00000 0.00001 2.07315 A33 2.05426 0.00000 0.00000 0.00000 -0.00001 2.05425 A34 2.11110 0.00000 0.00000 0.00001 0.00001 2.11111 A35 2.09146 0.00000 0.00000 0.00002 0.00001 2.09148 A36 2.08056 0.00000 0.00000 -0.00002 -0.00002 2.08054 A37 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A38 2.08660 0.00000 0.00000 -0.00001 -0.00001 2.08659 A39 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A40 2.08385 0.00000 0.00000 -0.00001 -0.00001 2.08384 A41 2.09882 0.00000 0.00000 0.00001 0.00000 2.09882 A42 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A43 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A45 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A46 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A47 2.07612 0.00000 0.00000 -0.00001 -0.00001 2.07611 A48 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 D1 0.00264 0.00000 0.00000 0.00005 0.00005 0.00269 D2 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D3 -3.13929 0.00000 0.00000 0.00002 0.00002 -3.13927 D4 -0.00272 0.00000 0.00000 -0.00001 -0.00002 -0.00273 D5 0.00370 0.00000 0.00001 0.00002 0.00002 0.00372 D6 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13955 D7 -3.13756 0.00000 0.00000 0.00005 0.00005 -3.13751 D8 -0.00170 0.00000 0.00000 0.00002 0.00002 -0.00168 D9 -0.01029 0.00000 0.00000 -0.00010 -0.00010 -0.01039 D10 3.13384 0.00000 0.00000 -0.00002 -0.00003 3.13381 D11 3.13629 0.00000 0.00000 -0.00006 -0.00006 3.13623 D12 -0.00278 0.00000 0.00000 0.00001 0.00001 -0.00276 D13 0.01189 0.00000 0.00001 0.00008 0.00008 0.01198 D14 -3.11724 0.00000 0.00001 0.00012 0.00013 -3.11711 D15 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13235 D16 0.02169 0.00000 0.00001 0.00004 0.00005 0.02175 D17 -2.99367 0.00000 0.00007 0.00024 0.00031 -2.99336 D18 0.11925 0.00000 0.00007 0.00018 0.00025 0.11949 D19 0.15061 0.00000 0.00007 0.00032 0.00039 0.15100 D20 -3.01966 0.00000 0.00007 0.00026 0.00033 -3.01934 D21 -0.00592 0.00000 0.00000 -0.00001 -0.00001 -0.00594 D22 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D23 3.12329 0.00000 -0.00001 -0.00005 -0.00006 3.12323 D24 -0.01120 0.00000 -0.00001 -0.00005 -0.00005 -0.01126 D25 -0.00207 0.00000 0.00000 -0.00004 -0.00004 -0.00211 D26 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D27 3.13240 0.00000 0.00000 -0.00005 -0.00005 3.13235 D28 -0.00347 0.00000 0.00000 -0.00002 -0.00002 -0.00349 D29 -3.11235 -0.00007 0.00002 -0.00004 -0.00002 -3.11238 D30 0.05222 0.00007 0.00002 -0.00006 -0.00003 0.05219 D31 0.05881 -0.00007 0.00002 0.00002 0.00004 0.05885 D32 -3.05980 0.00007 0.00003 0.00001 0.00003 -3.05977 D33 0.31416 0.00027 0.00000 0.00000 0.00000 0.31416 D34 -2.84997 0.00014 -0.00001 0.00006 0.00006 -2.84991 D35 -2.84967 0.00014 -0.00001 0.00002 0.00001 -2.84966 D36 0.26938 0.00001 -0.00001 0.00008 0.00007 0.26945 D37 -3.11458 -0.00007 0.00000 -0.00001 0.00000 -3.11459 D38 0.05670 -0.00007 0.00000 0.00000 0.00000 0.05670 D39 0.05031 0.00007 0.00001 -0.00007 -0.00006 0.05025 D40 -3.06159 0.00007 0.00001 -0.00006 -0.00005 -3.06164 D41 0.14194 0.00000 -0.00003 -0.00040 -0.00043 0.14150 D42 -3.00175 0.00000 -0.00002 -0.00042 -0.00044 -3.00219 D43 -3.02845 0.00000 -0.00003 -0.00041 -0.00044 -3.02889 D44 0.11105 0.00000 -0.00003 -0.00042 -0.00045 0.11060 D45 -3.13179 0.00000 0.00000 -0.00004 -0.00004 -3.13183 D46 0.02188 0.00000 0.00000 -0.00008 -0.00008 0.02180 D47 0.01188 0.00000 0.00000 -0.00003 -0.00003 0.01185 D48 -3.11764 0.00000 -0.00001 -0.00007 -0.00007 -3.11771 D49 3.13356 0.00000 0.00000 0.00004 0.00004 3.13361 D50 -0.00321 0.00000 0.00000 0.00003 0.00003 -0.00318 D51 -0.01000 0.00000 0.00001 0.00003 0.00003 -0.00997 D52 3.13641 0.00000 0.00001 0.00001 0.00002 3.13643 D53 -0.00607 0.00000 0.00000 0.00002 0.00002 -0.00606 D54 -3.14072 0.00000 0.00000 -0.00001 -0.00001 -3.14073 D55 3.12352 0.00000 0.00000 0.00006 0.00006 3.12358 D56 -0.01113 0.00000 0.00000 0.00003 0.00003 -0.01109 D57 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D58 -3.13803 0.00000 0.00000 -0.00002 -0.00002 -3.13805 D59 3.13260 0.00000 0.00000 0.00002 0.00002 3.13262 D60 -0.00342 0.00000 0.00000 0.00001 0.00001 -0.00341 D61 0.00391 0.00000 0.00000 0.00000 0.00001 0.00392 D62 -3.13762 0.00000 0.00000 -0.00001 -0.00001 -3.13762 D63 3.13992 0.00000 0.00000 0.00002 0.00002 3.13994 D64 -0.00160 0.00000 0.00000 0.00001 0.00001 -0.00160 D65 0.00225 0.00000 -0.00001 -0.00001 -0.00002 0.00223 D66 3.13899 0.00000 -0.00001 0.00000 -0.00001 3.13898 D67 -3.13941 0.00000 0.00000 0.00000 -0.00001 -3.13941 D68 -0.00267 0.00000 0.00000 0.00001 0.00001 -0.00266 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.873292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4633 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3532 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0 ! ! R16 R(11,27) 1.089 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3532 -DE/DX = 0.0 ! ! R18 R(12,26) 1.089 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4633 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0928 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7422 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.165 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3586 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6842 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7061 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8148 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.479 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9501 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8279 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2182 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4932 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5507 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9548 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3959 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3509 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2524 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.1556 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.6483 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.1768 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.4651 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.6239 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.8993 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.4323 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.8771 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.6785 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2205 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.1525 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.6075 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5173 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7822 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7004 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9573 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.832 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2072 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4901 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5532 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9554 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3957 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2532 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3503 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0926 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1643 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7431 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3605 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9529 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6861 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1512 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8638 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8681 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1556 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2117 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8832 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7688 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0974 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5893 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5555 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6961 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.159 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6815 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.6049 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4708 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.2429 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -171.5247 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.8323 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 8.6291 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.0139 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3395 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9327 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.9512 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.642 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1184 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7902 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4731 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1986 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.3246 -DE/DX = -0.0001 ! ! D30 D(3,10,11,27) 2.9922 -DE/DX = 0.0001 ! ! D31 D(28,10,11,12) 3.3694 -DE/DX = -0.0001 ! ! D32 D(28,10,11,27) -175.3137 -DE/DX = 0.0001 ! ! D33 D(10,11,12,13) 18.0 -DE/DX = 0.0003 ! ! D34 D(10,11,12,26) -163.2913 -DE/DX = 0.0001 ! ! D35 D(27,11,12,13) -163.2743 -DE/DX = 0.0001 ! ! D36 D(27,11,12,26) 15.4344 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.4526 -DE/DX = -0.0001 ! ! D38 D(11,12,13,25) 3.2485 -DE/DX = -0.0001 ! ! D39 D(26,12,13,14) 2.8827 -DE/DX = 0.0001 ! ! D40 D(26,12,13,25) -175.4163 -DE/DX = 0.0001 ! ! D41 D(12,13,14,15) 8.1323 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -171.9877 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.5173 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.3627 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4382 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.2536 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.6805 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.6276 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.54 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1838 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5729 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7032 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3481 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9499 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.9643 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.6375 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1156 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7961 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4847 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1959 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2241 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7722 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9044 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.092 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1289 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8508 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8748 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01286306 RMS(Int)= 0.00369479 Iteration 2 RMS(Cart)= 0.00015609 RMS(Int)= 0.00369445 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00369445 Iteration 1 RMS(Cart)= 0.00655986 RMS(Int)= 0.00187733 Iteration 2 RMS(Cart)= 0.00333992 RMS(Int)= 0.00209881 Iteration 3 RMS(Cart)= 0.00169869 RMS(Int)= 0.00235105 Iteration 4 RMS(Cart)= 0.00086347 RMS(Int)= 0.00250439 Iteration 5 RMS(Cart)= 0.00043878 RMS(Int)= 0.00258751 Iteration 6 RMS(Cart)= 0.00022294 RMS(Int)= 0.00263094 Iteration 7 RMS(Cart)= 0.00011327 RMS(Int)= 0.00265329 Iteration 8 RMS(Cart)= 0.00005754 RMS(Int)= 0.00266472 Iteration 9 RMS(Cart)= 0.00002923 RMS(Int)= 0.00267054 Iteration 10 RMS(Cart)= 0.00001485 RMS(Int)= 0.00267351 Iteration 11 RMS(Cart)= 0.00000754 RMS(Int)= 0.00267501 Iteration 12 RMS(Cart)= 0.00000383 RMS(Int)= 0.00267578 Iteration 13 RMS(Cart)= 0.00000195 RMS(Int)= 0.00267617 Iteration 14 RMS(Cart)= 0.00000099 RMS(Int)= 0.00267637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054219 0.402154 0.011381 2 6 0 0.066270 0.443705 1.403811 3 6 0 1.206858 0.065745 2.138459 4 6 0 2.336818 -0.370131 1.416598 5 6 0 2.325855 -0.409930 0.026288 6 6 0 1.185881 -0.023199 -0.685801 7 1 0 1.180454 -0.059053 -1.771749 8 1 0 3.209386 -0.750954 -0.507264 9 1 0 3.227202 -0.691437 1.949166 10 6 0 1.161589 0.140336 3.599142 11 6 0 2.193875 -0.024714 4.458320 12 6 0 2.128252 0.037666 5.910461 13 6 0 1.023848 -0.136015 6.672868 14 6 0 0.935240 -0.064587 8.131702 15 6 0 1.994837 0.366392 8.955813 16 6 0 1.856097 0.402498 10.339329 17 6 0 0.654482 0.016925 10.942329 18 6 0 -0.409160 -0.403586 10.142718 19 6 0 -0.268954 -0.441738 8.757196 20 1 0 -1.101479 -0.772924 8.140410 21 1 0 -1.349805 -0.702461 10.597930 22 1 0 0.549211 0.049762 12.023273 23 1 0 2.687660 0.739538 10.952926 24 1 0 2.931330 0.686424 8.508626 25 1 0 0.087459 -0.382430 6.172923 26 1 0 3.085134 0.194176 6.406305 27 1 0 3.192441 -0.173642 4.050170 28 1 0 0.182183 0.381160 4.011740 29 1 0 -0.818739 0.778442 1.940410 30 1 0 -0.839766 0.701880 -0.529279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393102 0.000000 3 C 2.442583 1.408369 0.000000 4 C 2.789502 2.412029 1.409923 0.000000 5 C 2.412474 2.780645 2.437147 1.390923 0.000000 6 C 1.395582 2.416197 2.825738 2.421797 1.398632 7 H 2.158859 3.402698 3.912288 3.405805 2.160555 8 H 3.399078 3.867635 3.417158 2.146543 1.087016 9 H 3.875407 3.402565 2.165860 1.086117 2.142226 10 C 3.763888 2.472091 1.463287 2.530858 3.797841 11 C 4.953343 3.751819 2.522725 3.064607 4.450698 12 C 6.263674 4.972578 3.883008 4.517145 5.904479 13 C 6.753164 5.386649 4.542584 5.422829 6.778442 14 C 8.181300 6.802793 6.000810 6.866615 8.231088 15 C 9.152603 7.794746 6.869324 7.582821 8.969318 16 C 10.483953 9.113104 8.233419 8.969012 10.355652 17 C 10.954193 9.566162 8.821317 9.680890 11.051500 18 C 10.173884 8.792748 8.179239 9.148043 10.479623 19 C 8.792376 7.414085 6.800238 7.789708 9.108391 20 H 8.294430 6.944465 6.484998 7.562657 8.815745 21 H 10.736223 9.372875 8.870700 9.899419 11.196235 22 H 12.027250 10.637734 9.906679 10.764451 12.136532 23 H 11.259052 9.906806 8.963348 9.607081 10.992889 24 H 8.975620 7.664586 6.628580 7.194902 8.574301 25 H 6.211383 4.840184 4.210798 5.261407 6.541582 26 H 7.079884 5.848141 4.664647 5.076967 6.453376 27 H 5.147018 4.142134 2.766674 2.776040 4.122915 28 H 4.002460 2.611252 2.158385 3.455670 4.594015 29 H 2.150535 1.087763 2.156433 3.398697 3.868405 30 H 1.086903 2.150441 3.422012 3.876382 3.400872 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157794 2.488818 0.000000 9 H 3.399497 4.293518 2.457216 0.000000 10 C 4.288132 5.374625 4.674447 2.771467 0.000000 11 C 5.241949 6.312049 5.120128 2.794305 1.353160 12 C 6.663516 7.741061 6.555759 4.175062 2.507423 13 C 7.361318 8.446420 7.530540 5.241815 3.089196 14 C 8.821162 9.906488 8.959608 6.623427 4.542832 15 C 9.683331 10.766838 9.605905 7.192415 5.425801 16 C 11.053683 12.138688 10.991380 8.571550 6.780943 17 C 11.640336 12.725180 11.756291 9.380707 7.361710 18 C 10.951971 12.024978 11.253296 8.968851 6.751406 19 C 9.563572 10.635126 9.900742 7.657332 5.384308 20 H 9.148558 10.196457 9.662625 7.554842 5.155447 21 H 11.585064 12.642198 12.004746 9.785206 7.483344 22 H 12.725220 13.809885 12.834798 10.450294 8.446844 23 H 11.759978 12.838488 11.568480 9.132716 7.534326 24 H 9.385502 10.455019 9.133983 6.709140 5.247211 25 H 6.955407 8.026022 7.382896 5.271964 2.837497 26 H 7.345229 8.400745 6.978979 4.546492 3.403394 27 H 5.145710 6.160841 4.593885 2.164148 2.103894 28 H 4.820561 5.885497 5.555811 3.831034 1.089710 29 H 3.399723 4.298638 4.955396 4.304679 2.660878 30 H 2.157194 2.490791 4.301958 4.962283 4.622188 11 12 13 14 15 11 C 0.000000 12 C 1.454961 0.000000 13 C 2.507105 1.353196 0.000000 14 C 3.883232 2.523419 1.463267 0.000000 15 C 4.518852 3.065947 2.531219 1.409839 0.000000 16 C 5.906173 4.452196 3.798101 2.437163 1.390924 17 C 6.664371 5.243294 4.288137 2.825791 2.421761 18 C 6.263523 4.954307 3.763637 2.442645 2.789410 19 C 4.971898 3.752376 2.471685 1.408392 2.411902 20 H 4.997696 4.007604 2.660140 2.156396 3.398542 21 H 7.121224 5.883625 4.621818 3.422075 3.876290 22 H 7.742027 6.313476 5.374627 3.912341 3.405789 23 H 6.558035 5.121720 4.674801 3.417147 2.146556 24 H 4.177863 2.795762 2.772165 2.165748 1.086009 25 H 2.739492 2.100049 1.089720 2.157909 3.455908 26 H 2.153347 1.089028 2.104515 2.768754 2.778200 27 H 1.088991 2.153563 3.403345 4.665379 5.078506 28 H 2.100255 2.740495 2.838569 4.211873 5.265908 29 H 4.007590 4.999481 5.160186 6.489934 7.569800 30 H 5.882777 7.121837 7.486391 8.874160 9.905276 16 17 18 19 20 16 C 0.000000 17 C 1.398626 0.000000 18 C 2.412429 1.395543 0.000000 19 C 2.780597 2.416177 1.393120 0.000000 20 H 3.868348 3.399707 2.150570 1.087753 0.000000 21 H 3.400826 2.157149 1.086903 2.150470 2.471040 22 H 2.160564 1.086554 2.158816 3.402679 4.298629 23 H 1.087012 2.157799 3.399038 3.867584 4.955336 24 H 2.142012 3.399291 3.875210 3.402404 4.304512 25 H 4.593814 4.819568 4.000793 2.609408 2.331751 26 H 4.125846 5.149272 5.150552 4.144995 4.633587 27 H 6.455330 7.347069 7.081211 5.848865 5.960449 28 H 6.545291 6.956206 6.209219 4.837359 4.474999 29 H 8.822581 9.153406 8.297156 6.946918 6.397397 30 H 11.201962 11.588777 10.737737 9.374023 8.798128 21 22 23 24 25 21 H 0.000000 22 H 2.490723 0.000000 23 H 4.301919 2.488854 0.000000 24 H 4.962088 4.293317 2.456990 0.000000 25 H 4.663565 5.884437 5.555924 3.832174 0.000000 26 H 6.167850 6.164583 4.596430 2.164651 3.061536 27 H 7.986540 8.402794 6.981171 4.548156 3.767040 28 H 6.848294 8.026780 7.388228 5.279487 2.294070 29 H 8.799305 10.201293 9.670667 7.563924 4.481405 30 H 11.227071 12.645991 12.011877 9.793117 6.852371 26 27 28 29 30 26 H 0.000000 27 H 2.387086 0.000000 28 H 3.767762 3.061199 0.000000 29 H 5.960354 4.631103 2.334542 0.000000 30 H 7.985295 6.164137 4.665629 2.470965 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3318029 0.1524897 0.1448551 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7130807632 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000563 0.001698 -0.000026 Rot= 1.000000 -0.000088 -0.000001 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111228824 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025069 0.000008342 -0.000026606 2 6 0.000025529 0.000001568 0.000049500 3 6 -0.000018441 -0.000188512 -0.000139585 4 6 -0.000027335 0.000020202 0.000034415 5 6 -0.000001742 0.000013964 -0.000026479 6 6 -0.000003787 -0.000001812 0.000021544 7 1 -0.000000817 -0.000000896 -0.000000335 8 1 -0.000013017 0.000004562 0.000002838 9 1 -0.000015406 -0.000013052 0.000007709 10 6 -0.000170394 -0.000257682 0.000266997 11 6 0.000156498 0.002134504 -0.000188736 12 6 0.000164211 -0.002128796 0.000202921 13 6 -0.000143319 0.000252082 -0.000279360 14 6 -0.000025497 0.000179928 0.000127798 15 6 -0.000025930 -0.000021869 -0.000039700 16 6 -0.000011286 -0.000014324 0.000031987 17 6 0.000002759 0.000009229 -0.000015901 18 6 0.000023105 -0.000008708 0.000024274 19 6 0.000030432 -0.000003237 -0.000040550 20 1 0.000008432 0.000011445 0.000004302 21 1 0.000010627 0.000003844 -0.000002473 22 1 -0.000000423 0.000001608 -0.000000045 23 1 -0.000010409 -0.000005293 -0.000005616 24 1 -0.000013521 0.000017281 -0.000006959 25 1 0.000009351 0.000045403 -0.000158468 26 1 -0.000003116 0.000620024 -0.000049043 27 1 -0.000001830 -0.000624958 0.000049544 28 1 0.000008727 -0.000040562 0.000154961 29 1 0.000011906 -0.000009766 -0.000003138 30 1 0.000009620 -0.000004518 0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134504 RMS 0.000341583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612931 RMS 0.000140717 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00167 0.00208 0.01346 0.01772 0.01813 Eigenvalues --- 0.01961 0.02002 0.02016 0.02050 0.02062 Eigenvalues --- 0.02068 0.02087 0.02096 0.02121 0.02125 Eigenvalues --- 0.02134 0.02147 0.02154 0.02165 0.02167 Eigenvalues --- 0.02172 0.02215 0.02241 0.02475 0.02676 Eigenvalues --- 0.02730 0.14793 0.15463 0.15848 0.15958 Eigenvalues --- 0.15989 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16015 0.16022 0.16073 0.16183 Eigenvalues --- 0.20030 0.21553 0.21916 0.21987 0.22005 Eigenvalues --- 0.22064 0.22589 0.23004 0.23391 0.23638 Eigenvalues --- 0.26061 0.27125 0.34776 0.34873 0.35039 Eigenvalues --- 0.35067 0.35071 0.35121 0.35157 0.35162 Eigenvalues --- 0.35175 0.35177 0.35208 0.35217 0.35303 Eigenvalues --- 0.35409 0.36551 0.37054 0.40263 0.41166 Eigenvalues --- 0.41352 0.42156 0.42396 0.44765 0.45137 Eigenvalues --- 0.45299 0.45378 0.45974 0.46409 0.47049 Eigenvalues --- 0.47111 0.54489 0.557611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.90219761D-05 EMin= 1.66794188D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02311877 RMS(Int)= 0.00012105 Iteration 2 RMS(Cart)= 0.00031853 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001411 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.00001 0.00000 0.00009 0.00009 2.63267 R2 2.63727 -0.00003 0.00000 -0.00007 -0.00007 2.63720 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66143 -0.00006 0.00000 -0.00026 -0.00026 2.66117 R5 2.05557 -0.00001 0.00000 -0.00005 -0.00005 2.05552 R6 2.66437 -0.00005 0.00000 -0.00021 -0.00021 2.66416 R7 2.76521 0.00008 0.00000 0.00044 0.00044 2.76565 R8 2.62846 0.00001 0.00000 0.00005 0.00005 2.62851 R9 2.05246 0.00000 0.00000 -0.00002 -0.00002 2.05244 R10 2.64303 -0.00003 0.00000 -0.00004 -0.00004 2.64299 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05329 0.00000 0.00000 0.00001 0.00001 2.05330 R13 2.55710 -0.00015 0.00000 -0.00040 -0.00040 2.55670 R14 2.05925 0.00004 0.00000 0.00001 0.00001 2.05926 R15 2.74948 -0.00025 0.00000 0.00037 0.00037 2.74984 R16 2.05789 0.00007 0.00000 0.00027 0.00027 2.05816 R17 2.55717 -0.00014 0.00000 -0.00041 -0.00041 2.55676 R18 2.05796 0.00006 0.00000 0.00030 0.00030 2.05826 R19 2.76517 0.00009 0.00000 0.00037 0.00037 2.76554 R20 2.05927 0.00005 0.00000 0.00000 0.00000 2.05928 R21 2.66421 -0.00005 0.00000 -0.00033 -0.00033 2.66388 R22 2.66148 -0.00005 0.00000 -0.00013 -0.00013 2.66135 R23 2.62847 0.00002 0.00000 0.00014 0.00014 2.62861 R24 2.05226 0.00000 0.00000 0.00002 0.00002 2.05228 R25 2.64302 -0.00003 0.00000 -0.00012 -0.00012 2.64290 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R27 2.63719 -0.00002 0.00000 0.00002 0.00002 2.63722 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63262 0.00001 0.00000 0.00002 0.00002 2.63264 R30 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05392 R31 2.05555 -0.00001 0.00000 -0.00004 -0.00004 2.05552 A1 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A2 2.08988 0.00000 0.00000 0.00002 0.00002 2.08990 A3 2.09730 0.00000 0.00000 -0.00002 -0.00002 2.09728 A4 2.11809 -0.00001 0.00000 -0.00016 -0.00016 2.11793 A5 2.08887 0.00001 0.00000 0.00009 0.00009 2.08896 A6 2.07621 0.00000 0.00000 0.00007 0.00007 2.07629 A7 2.05438 0.00001 0.00000 0.00023 0.00023 2.05460 A8 2.07370 0.00000 0.00000 0.00028 0.00028 2.07398 A9 2.15511 -0.00002 0.00000 -0.00051 -0.00051 2.15460 A10 2.11098 0.00000 0.00000 -0.00003 -0.00003 2.11095 A11 2.09141 -0.00001 0.00000 -0.00022 -0.00022 2.09119 A12 2.08073 0.00001 0.00000 0.00024 0.00024 2.08098 A13 2.10299 -0.00001 0.00000 -0.00014 -0.00014 2.10285 A14 2.08656 0.00001 0.00000 0.00014 0.00014 2.08669 A15 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09362 A16 2.08387 0.00000 0.00000 0.00009 0.00009 2.08396 A17 2.10052 0.00000 0.00000 -0.00004 -0.00004 2.10048 A18 2.09878 0.00000 0.00000 -0.00005 -0.00005 2.09873 A19 2.21930 0.00004 0.00000 0.00037 0.00037 2.21967 A20 2.00097 0.00014 0.00000 0.00138 0.00138 2.00235 A21 2.06258 -0.00017 0.00000 -0.00178 -0.00178 2.06080 A22 2.20691 -0.00061 0.00000 -0.00411 -0.00418 2.20273 A23 2.06944 0.00039 0.00000 0.00309 0.00303 2.07246 A24 2.00567 0.00025 0.00000 0.00200 0.00193 2.00760 A25 2.20636 -0.00061 0.00000 -0.00391 -0.00398 2.20237 A26 2.00530 0.00025 0.00000 0.00206 0.00199 2.00729 A27 2.07035 0.00039 0.00000 0.00285 0.00278 2.07313 A28 2.22039 0.00003 0.00000 0.00006 0.00006 2.22045 A29 2.06218 -0.00016 0.00000 -0.00151 -0.00151 2.06067 A30 2.00028 0.00014 0.00000 0.00144 0.00144 2.00171 A31 2.15578 -0.00002 0.00000 -0.00054 -0.00054 2.15523 A32 2.07313 0.00001 0.00000 0.00038 0.00038 2.07351 A33 2.05427 0.00001 0.00000 0.00016 0.00016 2.05444 A34 2.11110 0.00001 0.00000 0.00003 0.00003 2.11114 A35 2.09150 -0.00001 0.00000 -0.00016 -0.00016 2.09133 A36 2.08053 0.00001 0.00000 0.00012 0.00012 2.08065 A37 2.10294 0.00000 0.00000 -0.00012 -0.00012 2.10282 A38 2.08658 0.00000 0.00000 0.00003 0.00003 2.08661 A39 2.09364 0.00000 0.00000 0.00008 0.00008 2.09373 A40 2.08386 -0.00001 0.00000 0.00002 0.00002 2.08388 A41 2.09881 0.00000 0.00000 0.00003 0.00003 2.09884 A42 2.10050 0.00000 0.00000 -0.00005 -0.00005 2.10045 A43 2.09601 0.00001 0.00000 0.00005 0.00005 2.09606 A44 2.09728 -0.00001 0.00000 -0.00007 -0.00007 2.09721 A45 2.08990 0.00000 0.00000 0.00002 0.00002 2.08992 A46 2.11813 -0.00001 0.00000 -0.00016 -0.00016 2.11797 A47 2.07613 0.00000 0.00000 0.00003 0.00003 2.07616 A48 2.08891 0.00001 0.00000 0.00013 0.00013 2.08904 D1 0.00269 0.00000 0.00000 0.00007 0.00007 0.00276 D2 3.13922 0.00000 0.00000 -0.00030 -0.00030 3.13893 D3 -3.13927 0.00000 0.00000 0.00008 0.00008 -3.13919 D4 -0.00273 0.00000 0.00000 -0.00029 -0.00029 -0.00302 D5 0.00372 0.00000 0.00000 0.00036 0.00036 0.00408 D6 3.13955 0.00000 0.00000 0.00003 0.00003 3.13958 D7 -3.13751 0.00000 0.00000 0.00035 0.00035 -3.13715 D8 -0.00168 0.00000 0.00000 0.00003 0.00003 -0.00165 D9 -0.01039 0.00000 0.00000 -0.00070 -0.00070 -0.01109 D10 3.13381 -0.00002 0.00000 -0.00076 -0.00076 3.13305 D11 3.13623 0.00000 0.00000 -0.00033 -0.00033 3.13589 D12 -0.00276 -0.00001 0.00000 -0.00039 -0.00039 -0.00315 D13 0.01198 0.00000 0.00000 0.00091 0.00091 0.01289 D14 -3.11711 0.00000 0.00000 0.00158 0.00158 -3.11553 D15 -3.13235 0.00002 0.00000 0.00097 0.00097 -3.13138 D16 0.02175 0.00002 0.00000 0.00164 0.00164 0.02339 D17 -2.99336 -0.00002 0.00000 0.00804 0.00804 -2.98532 D18 0.11949 0.00006 0.00000 0.00675 0.00675 0.12624 D19 0.15100 -0.00004 0.00000 0.00797 0.00797 0.15897 D20 -3.01934 0.00005 0.00000 0.00669 0.00669 -3.01265 D21 -0.00594 0.00000 0.00000 -0.00050 -0.00050 -0.00644 D22 -3.14042 0.00000 0.00000 -0.00004 -0.00004 -3.14046 D23 3.12323 0.00000 0.00000 -0.00116 -0.00116 3.12206 D24 -0.01126 0.00000 0.00000 -0.00070 -0.00070 -0.01196 D25 -0.00211 0.00000 0.00000 -0.00015 -0.00015 -0.00226 D26 -3.13794 0.00000 0.00000 0.00018 0.00018 -3.13777 D27 3.13235 0.00000 0.00000 -0.00061 -0.00061 3.13173 D28 -0.00349 0.00000 0.00000 -0.00029 -0.00029 -0.00378 D29 -3.12832 0.00040 0.00000 0.01550 0.01551 -3.11282 D30 0.06814 -0.00020 0.00000 -0.00766 -0.00767 0.06047 D31 0.04290 0.00031 0.00000 0.01678 0.01679 0.05969 D32 -3.04382 -0.00029 0.00000 -0.00638 -0.00639 -3.05021 D33 0.37699 -0.00057 0.00000 0.00000 0.00000 0.37699 D34 -2.81797 0.00002 0.00000 0.02263 0.02263 -2.79533 D35 -2.81774 0.00002 0.00000 0.02247 0.02247 -2.79527 D36 0.27049 0.00061 0.00000 0.04510 0.04510 0.31559 D37 -3.13054 0.00041 0.00000 0.01615 0.01615 -3.11438 D38 0.04075 0.00032 0.00000 0.01703 0.01704 0.05779 D39 0.06620 -0.00019 0.00000 -0.00721 -0.00721 0.05899 D40 -3.04569 -0.00029 0.00000 -0.00633 -0.00633 -3.05203 D41 0.14150 -0.00003 0.00000 0.00626 0.00626 0.14776 D42 -3.00219 -0.00002 0.00000 0.00615 0.00615 -2.99604 D43 -3.02889 0.00006 0.00000 0.00536 0.00536 -3.02353 D44 0.11060 0.00007 0.00000 0.00526 0.00525 0.11586 D45 -3.13183 0.00001 0.00000 0.00047 0.00047 -3.13136 D46 0.02180 0.00002 0.00000 0.00111 0.00111 0.02290 D47 0.01185 0.00000 0.00000 0.00057 0.00057 0.01242 D48 -3.11771 0.00001 0.00000 0.00121 0.00121 -3.11650 D49 3.13361 -0.00001 0.00000 -0.00019 -0.00019 3.13342 D50 -0.00318 -0.00001 0.00000 -0.00016 -0.00016 -0.00335 D51 -0.00997 0.00000 0.00000 -0.00029 -0.00029 -0.01026 D52 3.13643 0.00000 0.00000 -0.00026 -0.00026 3.13616 D53 -0.00606 0.00000 0.00000 -0.00046 -0.00046 -0.00651 D54 -3.14073 0.00000 0.00000 -0.00005 -0.00005 -3.14078 D55 3.12358 -0.00001 0.00000 -0.00109 -0.00109 3.12249 D56 -0.01109 0.00000 0.00000 -0.00068 -0.00068 -0.01178 D57 -0.00202 0.00000 0.00000 0.00003 0.00003 -0.00199 D58 -3.13805 0.00000 0.00000 0.00025 0.00025 -3.13781 D59 3.13262 0.00000 0.00000 -0.00038 -0.00038 3.13225 D60 -0.00341 0.00000 0.00000 -0.00016 -0.00016 -0.00357 D61 0.00392 0.00000 0.00000 0.00025 0.00025 0.00417 D62 -3.13762 0.00000 0.00000 0.00017 0.00017 -3.13746 D63 3.13994 0.00000 0.00000 0.00004 0.00004 3.13998 D64 -0.00160 0.00000 0.00000 -0.00004 -0.00004 -0.00164 D65 0.00223 0.00000 0.00000 -0.00012 -0.00012 0.00211 D66 3.13898 0.00000 0.00000 -0.00014 -0.00014 3.13884 D67 -3.13941 0.00000 0.00000 -0.00004 -0.00004 -3.13945 D68 -0.00266 0.00000 0.00000 -0.00006 -0.00006 -0.00272 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.074467 0.001800 NO RMS Displacement 0.023244 0.001200 NO Predicted change in Energy=-3.468472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052526 0.420247 0.022539 2 6 0 0.072572 0.465744 1.414803 3 6 0 1.210584 0.071109 2.144400 4 6 0 2.329013 -0.386381 1.418188 5 6 0 2.310241 -0.429923 0.028046 6 6 0 1.173254 -0.025956 -0.679186 7 1 0 1.161505 -0.064907 -1.764982 8 1 0 3.184888 -0.787721 -0.509102 9 1 0 3.216029 -0.722154 1.947417 10 6 0 1.175174 0.151488 3.605280 11 6 0 2.210862 -0.019546 4.458840 12 6 0 2.145008 0.032173 5.911583 13 6 0 1.037939 -0.148915 6.667996 14 6 0 0.939521 -0.070948 8.126062 15 6 0 1.987283 0.382044 8.953197 16 6 0 1.840716 0.423202 10.335841 17 6 0 0.642382 0.021280 10.934527 18 6 0 -0.409993 -0.420752 10.131602 19 6 0 -0.261753 -0.464243 8.747061 20 1 0 -1.085362 -0.812330 8.127653 21 1 0 -1.348077 -0.732357 10.583522 22 1 0 0.530699 0.058273 12.014694 23 1 0 2.663285 0.777335 10.951886 24 1 0 2.920365 0.715860 8.508939 25 1 0 0.108186 -0.408273 6.162244 26 1 0 3.097497 0.208053 6.409732 27 1 0 3.205789 -0.186394 4.048366 28 1 0 0.201445 0.403775 4.024426 29 1 0 -0.803751 0.817010 1.955022 30 1 0 -0.839147 0.733203 -0.514396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393151 0.000000 3 C 2.442394 1.408233 0.000000 4 C 2.789423 2.411982 1.409810 0.000000 5 C 2.412488 2.780733 2.437054 1.390950 0.000000 6 C 1.395546 2.416208 2.825500 2.421706 1.398608 7 H 2.158806 3.402705 3.912055 3.405729 2.160505 8 H 3.399048 3.867700 3.417095 2.146635 1.086994 9 H 3.875304 3.402367 2.165613 1.086105 2.142390 10 C 3.764120 2.472382 1.463518 2.530616 3.797765 11 C 4.953039 3.751526 2.522976 3.064979 4.450867 12 C 6.261783 4.970312 3.881538 4.516597 5.903969 13 C 6.742187 5.376409 4.532234 5.411447 6.766584 14 C 8.166708 6.788272 5.989486 6.857533 8.221046 15 C 9.137910 7.778207 6.860004 7.581795 8.967827 16 C 10.467179 9.094672 8.223183 8.967631 10.353691 17 C 10.935199 9.547113 8.808613 9.673243 11.042494 18 C 10.154524 8.775040 8.164778 9.133834 10.463346 19 C 8.774872 7.398558 6.785979 7.773707 9.090520 20 H 8.276890 6.930847 6.469246 7.540313 8.790904 21 H 10.715621 9.355164 8.855003 9.881500 11.175546 22 H 12.007142 10.617608 9.893691 10.757212 12.127854 23 H 11.242518 9.887610 8.954380 9.610275 10.996017 24 H 8.962749 7.648480 6.621663 7.200236 8.579663 25 H 6.195604 4.827356 4.193824 5.238189 6.517507 26 H 7.079061 5.845159 4.666075 5.085217 6.461633 27 H 5.149598 4.144633 2.769881 2.779670 4.126049 28 H 4.004690 2.613537 2.159520 3.455918 4.594902 29 H 2.150609 1.087734 2.156334 3.398610 3.868465 30 H 1.086886 2.150483 3.421836 3.876285 3.400846 6 7 8 9 10 6 C 0.000000 7 H 1.086559 0.000000 8 H 2.157750 2.488730 0.000000 9 H 3.399509 4.293594 2.457591 0.000000 10 C 4.288139 5.374637 4.674313 2.770713 0.000000 11 C 5.241753 6.311828 5.120475 2.794864 1.352948 12 C 6.662276 7.739920 6.555820 4.175011 2.504766 13 C 7.349457 8.434302 7.518524 5.230349 3.080472 14 C 8.808464 9.893537 8.951061 6.616813 4.532382 15 C 9.675325 10.759231 9.609251 7.197918 5.414139 16 C 11.044368 12.129695 10.994814 8.577237 6.768843 17 C 11.625936 12.710407 11.750552 9.377873 7.349741 18 C 10.933237 12.005205 11.237545 8.956549 6.740408 19 C 9.544919 10.615470 9.882335 7.641770 5.374179 20 H 9.125795 10.172083 9.634790 7.530300 5.146924 21 H 11.563074 12.618599 11.983202 9.767982 7.472873 22 H 12.710412 13.794658 12.829883 10.448452 8.434589 23 H 11.753608 12.832906 11.579107 9.145188 7.521887 24 H 9.382128 10.452591 9.146354 6.723755 5.235464 25 H 6.934385 8.004267 7.356421 5.246139 2.826634 26 H 7.349165 8.405268 6.990670 4.559780 3.400511 27 H 5.148464 6.163512 4.597015 2.168209 2.105680 28 H 4.822141 5.887157 5.556390 3.830065 1.089715 29 H 3.399734 4.298656 4.955433 4.304383 2.661280 30 H 2.157137 2.490694 4.301872 4.962161 4.622511 11 12 13 14 15 11 C 0.000000 12 C 1.455155 0.000000 13 C 2.504567 1.352980 0.000000 14 C 3.881684 2.523440 1.463462 0.000000 15 C 4.517799 3.065730 2.530872 1.409666 0.000000 16 C 5.905267 4.451916 3.798006 2.437101 1.391000 17 C 6.663056 5.242897 4.288206 2.825646 2.421689 18 C 6.261795 4.953961 3.763903 2.442487 2.789274 19 C 4.969952 3.752181 2.472073 1.408326 2.411816 20 H 4.995377 4.007423 2.660662 2.156340 3.398411 21 H 7.119401 5.883294 4.622209 3.421940 3.876141 22 H 7.740797 6.313053 5.374700 3.912198 3.405764 23 H 6.557390 5.121380 4.674549 3.417050 2.146624 24 H 4.177023 2.795508 2.771359 2.165503 1.086020 25 H 2.733851 2.098920 1.089721 2.159048 3.456158 26 H 2.154971 1.089184 2.106159 2.771370 2.780659 27 H 1.089132 2.155136 3.400507 4.666573 5.085789 28 H 2.098969 2.734390 2.827305 4.194465 5.242373 29 H 4.007096 4.996551 5.151403 6.473731 7.546755 30 H 5.882369 7.119679 7.475851 8.858207 9.886725 16 17 18 19 20 16 C 0.000000 17 C 1.398560 0.000000 18 C 2.412398 1.395555 0.000000 19 C 2.780675 2.416236 1.393133 0.000000 20 H 3.868406 3.399786 2.150644 1.087733 0.000000 21 H 3.400744 2.157104 1.086890 2.150481 2.471175 22 H 2.160524 1.086556 2.158797 3.402709 4.298685 23 H 1.086988 2.157771 3.399018 3.867638 4.955370 24 H 2.142162 3.399283 3.875074 3.402237 4.304252 25 H 4.594771 4.821262 4.003058 2.611756 2.334663 26 H 4.127968 5.151335 5.152689 4.147247 4.635595 27 H 6.462769 7.350742 7.080577 5.846263 5.953685 28 H 6.520855 6.934712 6.192843 4.824033 4.468921 29 H 8.796955 9.129950 8.279103 6.933049 6.390260 30 H 11.180582 11.566313 10.716952 9.356380 8.782614 21 22 23 24 25 21 H 0.000000 22 H 2.490612 0.000000 23 H 4.301847 2.488883 0.000000 24 H 4.961937 4.293395 2.457205 0.000000 25 H 4.666201 5.886201 5.556517 3.831319 0.000000 26 H 6.169929 6.166563 4.598238 2.167006 3.062203 27 H 7.983986 8.407043 6.991544 4.559852 3.756708 28 H 6.834731 8.004510 7.361380 5.253645 2.288752 29 H 8.783383 10.176121 9.641861 7.538773 4.475897 30 H 11.205831 12.621811 11.989354 9.775214 6.839439 26 27 28 29 30 26 H 0.000000 27 H 2.396532 0.000000 28 H 3.757008 3.061855 0.000000 29 H 5.952730 4.633068 2.337437 0.000000 30 H 7.982261 6.166520 4.668218 2.471094 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3184083 0.1528350 0.1452888 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0180623004 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000818 0.001900 0.000011 Rot= 1.000000 -0.000096 0.000001 0.000028 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111263237 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012193 -0.000000649 0.000012586 2 6 0.000000067 0.000017223 -0.000017536 3 6 0.000014512 -0.000030074 -0.000002366 4 6 -0.000001213 0.000004107 0.000026928 5 6 -0.000016320 0.000007195 -0.000020831 6 6 0.000018383 -0.000009208 -0.000000610 7 1 -0.000002210 -0.000000526 -0.000000232 8 1 0.000000863 -0.000000072 0.000001645 9 1 0.000000492 0.000010118 0.000007755 10 6 -0.000025688 -0.000009465 0.000010332 11 6 0.000008149 0.000032564 0.000054257 12 6 0.000024451 -0.000039656 -0.000050612 13 6 -0.000016097 0.000011038 -0.000012219 14 6 -0.000039970 -0.000017205 0.000019569 15 6 0.000030356 0.000021323 0.000033626 16 6 0.000003241 -0.000000855 -0.000015916 17 6 -0.000009468 0.000001798 -0.000007589 18 6 0.000003963 -0.000006805 0.000015047 19 6 0.000024889 0.000004009 -0.000024078 20 1 -0.000001252 0.000000743 0.000003028 21 1 -0.000000078 0.000000077 -0.000000162 22 1 -0.000000149 0.000002433 -0.000000056 23 1 -0.000000232 -0.000000136 0.000002912 24 1 -0.000007424 -0.000004618 0.000000748 25 1 0.000000332 0.000022482 -0.000020365 26 1 -0.000003861 -0.000000231 0.000002301 27 1 0.000005536 -0.000003759 -0.000029660 28 1 -0.000000400 -0.000014176 0.000009686 29 1 0.000000645 0.000001086 0.000002816 30 1 0.000000674 0.000001241 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054257 RMS 0.000016086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060015 RMS 0.000013410 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.44D-05 DEPred=-3.47D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 9.4145D-01 2.0687D-01 Trust test= 9.92D-01 RLast= 6.90D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00208 0.01382 0.01773 0.01815 Eigenvalues --- 0.01961 0.02002 0.02016 0.02049 0.02062 Eigenvalues --- 0.02066 0.02087 0.02095 0.02121 0.02125 Eigenvalues --- 0.02134 0.02147 0.02154 0.02165 0.02166 Eigenvalues --- 0.02171 0.02213 0.02237 0.02463 0.02677 Eigenvalues --- 0.02734 0.14803 0.15478 0.15845 0.15954 Eigenvalues --- 0.15991 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16015 0.16024 0.16075 0.16179 Eigenvalues --- 0.20001 0.21520 0.21908 0.21987 0.22005 Eigenvalues --- 0.22057 0.22578 0.22907 0.23351 0.23639 Eigenvalues --- 0.26048 0.27121 0.34776 0.34873 0.35037 Eigenvalues --- 0.35066 0.35071 0.35120 0.35157 0.35162 Eigenvalues --- 0.35175 0.35177 0.35208 0.35217 0.35303 Eigenvalues --- 0.35407 0.36551 0.37044 0.40195 0.41166 Eigenvalues --- 0.41350 0.42157 0.42388 0.44767 0.45137 Eigenvalues --- 0.45299 0.45380 0.45974 0.46409 0.47048 Eigenvalues --- 0.47110 0.54487 0.557611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.07054432D-07 EMin= 1.66588276D-03 Quartic linear search produced a step of -0.00453. Iteration 1 RMS(Cart)= 0.00138487 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 -0.00001 0.00000 -0.00001 -0.00001 2.63266 R2 2.63720 0.00001 0.00000 0.00002 0.00002 2.63722 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66117 0.00001 0.00000 0.00002 0.00002 2.66119 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66416 -0.00002 0.00000 -0.00004 -0.00004 2.66412 R7 2.76565 -0.00001 0.00000 -0.00003 -0.00003 2.76562 R8 2.62851 0.00002 0.00000 0.00002 0.00002 2.62854 R9 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R10 2.64299 -0.00001 0.00000 -0.00002 -0.00002 2.64297 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55670 -0.00001 0.00000 -0.00001 0.00000 2.55670 R14 2.05926 0.00000 0.00000 -0.00001 -0.00001 2.05926 R15 2.74984 -0.00005 0.00000 -0.00012 -0.00012 2.74972 R16 2.05816 0.00002 0.00000 0.00004 0.00003 2.05820 R17 2.55676 0.00000 0.00000 0.00001 0.00002 2.55678 R18 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R19 2.76554 0.00003 0.00000 0.00006 0.00006 2.76560 R20 2.05928 0.00000 0.00000 0.00001 0.00001 2.05928 R21 2.66388 0.00003 0.00000 0.00006 0.00006 2.66394 R22 2.66135 -0.00002 0.00000 -0.00005 -0.00005 2.66130 R23 2.62861 -0.00001 0.00000 -0.00001 -0.00001 2.62860 R24 2.05228 -0.00001 0.00000 -0.00002 -0.00002 2.05226 R25 2.64290 0.00000 0.00000 0.00000 0.00000 2.64290 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63722 -0.00001 0.00000 -0.00001 -0.00001 2.63721 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63264 0.00001 0.00000 0.00001 0.00001 2.63265 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09601 0.00000 0.00000 -0.00001 -0.00001 2.09600 A2 2.08990 0.00000 0.00000 0.00001 0.00001 2.08991 A3 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A4 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A5 2.08896 0.00000 0.00000 0.00001 0.00001 2.08897 A6 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 A7 2.05460 0.00001 0.00000 0.00002 0.00002 2.05462 A8 2.07398 0.00002 0.00000 0.00003 0.00003 2.07401 A9 2.15460 -0.00002 0.00000 -0.00005 -0.00004 2.15456 A10 2.11095 0.00000 0.00000 -0.00002 -0.00002 2.11093 A11 2.09119 -0.00001 0.00000 -0.00002 -0.00002 2.09117 A12 2.08098 0.00001 0.00000 0.00004 0.00004 2.08101 A13 2.10285 0.00000 0.00000 0.00002 0.00002 2.10287 A14 2.08669 0.00000 0.00000 -0.00002 -0.00002 2.08667 A15 2.09362 0.00000 0.00000 0.00001 0.00001 2.09362 A16 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A17 2.10048 0.00000 0.00000 0.00000 0.00000 2.10047 A18 2.09873 0.00000 0.00000 0.00001 0.00001 2.09874 A19 2.21967 -0.00003 0.00000 -0.00008 -0.00009 2.21958 A20 2.00235 0.00003 -0.00001 0.00009 0.00008 2.00243 A21 2.06080 0.00001 0.00001 0.00001 0.00002 2.06082 A22 2.20273 -0.00004 0.00002 -0.00017 -0.00015 2.20258 A23 2.07246 0.00000 -0.00001 -0.00005 -0.00006 2.07240 A24 2.00760 0.00005 -0.00001 0.00021 0.00020 2.00780 A25 2.20237 -0.00006 0.00002 -0.00020 -0.00018 2.20220 A26 2.00729 0.00003 -0.00001 0.00015 0.00015 2.00744 A27 2.07313 0.00003 -0.00001 0.00004 0.00002 2.07315 A28 2.22045 0.00003 0.00000 0.00002 0.00002 2.22046 A29 2.06067 -0.00003 0.00001 -0.00011 -0.00010 2.06057 A30 2.00171 0.00000 -0.00001 0.00009 0.00009 2.00180 A31 2.15523 0.00001 0.00000 -0.00003 -0.00002 2.15521 A32 2.07351 -0.00001 0.00000 0.00000 0.00000 2.07351 A33 2.05444 0.00000 0.00000 0.00003 0.00003 2.05446 A34 2.11114 -0.00001 0.00000 -0.00003 -0.00003 2.11110 A35 2.09133 0.00000 0.00000 -0.00005 -0.00005 2.09129 A36 2.08065 0.00001 0.00000 0.00008 0.00007 2.08072 A37 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A38 2.08661 0.00000 0.00000 0.00002 0.00002 2.08663 A39 2.09373 0.00000 0.00000 -0.00002 -0.00002 2.09371 A40 2.08388 0.00000 0.00000 0.00002 0.00002 2.08390 A41 2.09884 0.00000 0.00000 -0.00001 -0.00001 2.09883 A42 2.10045 0.00000 0.00000 -0.00001 -0.00001 2.10044 A43 2.09606 0.00000 0.00000 -0.00001 -0.00001 2.09605 A44 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A45 2.08992 0.00000 0.00000 0.00001 0.00001 2.08992 A46 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A47 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 A48 2.08904 0.00000 0.00000 -0.00001 -0.00002 2.08903 D1 0.00276 0.00000 0.00000 -0.00023 -0.00023 0.00254 D2 3.13893 0.00000 0.00000 -0.00005 -0.00005 3.13887 D3 -3.13919 0.00000 0.00000 -0.00012 -0.00012 -3.13931 D4 -0.00302 0.00000 0.00000 0.00005 0.00005 -0.00297 D5 0.00408 0.00000 0.00000 -0.00012 -0.00012 0.00396 D6 3.13958 0.00000 0.00000 0.00007 0.00007 3.13965 D7 -3.13715 0.00000 0.00000 -0.00023 -0.00023 -3.13738 D8 -0.00165 0.00000 0.00000 -0.00004 -0.00004 -0.00169 D9 -0.01109 0.00001 0.00000 0.00049 0.00049 -0.01060 D10 3.13305 0.00000 0.00000 0.00002 0.00003 3.13308 D11 3.13589 0.00000 0.00000 0.00032 0.00032 3.13621 D12 -0.00315 0.00000 0.00000 -0.00015 -0.00015 -0.00330 D13 0.01289 -0.00001 0.00000 -0.00042 -0.00042 0.01247 D14 -3.11553 -0.00001 -0.00001 -0.00068 -0.00069 -3.11622 D15 -3.13138 0.00000 0.00000 0.00007 0.00007 -3.13131 D16 0.02339 0.00000 -0.00001 -0.00019 -0.00020 0.02319 D17 -2.98532 0.00000 -0.00004 -0.00134 -0.00138 -2.98670 D18 0.12624 0.00000 -0.00003 -0.00098 -0.00101 0.12523 D19 0.15897 -0.00001 -0.00004 -0.00183 -0.00187 0.15710 D20 -3.01265 0.00000 -0.00003 -0.00147 -0.00150 -3.01415 D21 -0.00644 0.00000 0.00000 0.00008 0.00009 -0.00635 D22 -3.14046 0.00000 0.00000 -0.00001 -0.00001 -3.14047 D23 3.12206 0.00000 0.00001 0.00035 0.00035 3.12241 D24 -0.01196 0.00000 0.00000 0.00025 0.00026 -0.01170 D25 -0.00226 0.00000 0.00000 0.00019 0.00019 -0.00207 D26 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D27 3.13173 0.00000 0.00000 0.00028 0.00029 3.13202 D28 -0.00378 0.00000 0.00000 0.00009 0.00009 -0.00368 D29 -3.11282 0.00000 -0.00007 -0.00023 -0.00030 -3.11312 D30 0.06047 -0.00001 0.00003 -0.00015 -0.00012 0.06035 D31 0.05969 -0.00001 -0.00008 -0.00060 -0.00068 0.05901 D32 -3.05021 -0.00002 0.00003 -0.00053 -0.00050 -3.05071 D33 0.37699 -0.00003 0.00000 0.00000 0.00000 0.37699 D34 -2.79533 -0.00002 -0.00010 -0.00021 -0.00032 -2.79565 D35 -2.79527 -0.00002 -0.00010 -0.00008 -0.00018 -2.79545 D36 0.31559 -0.00001 -0.00020 -0.00029 -0.00050 0.31509 D37 -3.11438 0.00001 -0.00007 0.00002 -0.00005 -3.11443 D38 0.05779 0.00000 -0.00008 -0.00010 -0.00017 0.05761 D39 0.05899 -0.00001 0.00003 0.00024 0.00028 0.05927 D40 -3.05203 -0.00002 0.00003 0.00012 0.00015 -3.05187 D41 0.14776 0.00000 -0.00003 0.00291 0.00288 0.15064 D42 -2.99604 0.00000 -0.00003 0.00287 0.00284 -2.99320 D43 -3.02353 0.00001 -0.00002 0.00302 0.00300 -3.02053 D44 0.11586 0.00001 -0.00002 0.00298 0.00296 0.11881 D45 -3.13136 0.00000 0.00000 0.00004 0.00004 -3.13132 D46 0.02290 0.00000 -0.00001 0.00027 0.00026 0.02317 D47 0.01242 0.00000 0.00000 0.00008 0.00008 0.01250 D48 -3.11650 0.00000 -0.00001 0.00031 0.00030 -3.11620 D49 3.13342 0.00000 0.00000 -0.00010 -0.00010 3.13332 D50 -0.00335 0.00000 0.00000 -0.00002 -0.00002 -0.00336 D51 -0.01026 0.00000 0.00000 -0.00014 -0.00013 -0.01039 D52 3.13616 0.00000 0.00000 -0.00005 -0.00005 3.13611 D53 -0.00651 0.00000 0.00000 -0.00004 -0.00003 -0.00655 D54 -3.14078 0.00000 0.00000 0.00008 0.00008 -3.14070 D55 3.12249 0.00000 0.00000 -0.00026 -0.00026 3.12223 D56 -0.01178 0.00000 0.00000 -0.00015 -0.00014 -0.01192 D57 -0.00199 0.00000 0.00000 0.00005 0.00005 -0.00194 D58 -3.13781 0.00000 0.00000 0.00008 0.00008 -3.13773 D59 3.13225 0.00000 0.00000 -0.00007 -0.00007 3.13218 D60 -0.00357 0.00000 0.00000 -0.00004 -0.00004 -0.00361 D61 0.00417 0.00000 0.00000 -0.00010 -0.00010 0.00407 D62 -3.13746 0.00000 0.00000 0.00001 0.00001 -3.13744 D63 3.13998 0.00000 0.00000 -0.00013 -0.00013 3.13985 D64 -0.00164 0.00000 0.00000 -0.00002 -0.00002 -0.00166 D65 0.00211 0.00000 0.00000 0.00015 0.00015 0.00226 D66 3.13884 0.00000 0.00000 0.00007 0.00007 3.13891 D67 -3.13945 0.00000 0.00000 0.00003 0.00003 -3.13942 D68 -0.00272 0.00000 0.00000 -0.00005 -0.00005 -0.00277 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007550 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-1.043371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052435 0.420707 0.022937 2 6 0 0.072680 0.466050 1.415196 3 6 0 1.210679 0.071004 2.144608 4 6 0 2.329092 -0.386161 1.418204 5 6 0 2.310147 -0.429471 0.028044 6 6 0 1.173051 -0.025499 -0.678989 7 1 0 1.161174 -0.064269 -1.764791 8 1 0 3.184803 -0.787018 -0.509258 9 1 0 3.216312 -0.721622 1.947289 10 6 0 1.175512 0.151191 3.605490 11 6 0 2.211050 -0.021721 4.458851 12 6 0 2.145369 0.030216 5.911528 13 6 0 1.037869 -0.148813 6.667816 14 6 0 0.939400 -0.070673 8.125902 15 6 0 1.986764 0.383536 8.952923 16 6 0 1.840190 0.424755 10.335560 17 6 0 0.642268 0.021732 10.934332 18 6 0 -0.409679 -0.421517 10.131527 19 6 0 -0.261462 -0.465008 8.746976 20 1 0 -1.084760 -0.813988 8.127660 21 1 0 -1.347440 -0.733971 10.583531 22 1 0 0.530554 0.058846 12.014493 23 1 0 2.662374 0.779895 10.951543 24 1 0 2.919378 0.718419 8.508507 25 1 0 0.107716 -0.406316 6.161844 26 1 0 3.098183 0.204058 6.409769 27 1 0 3.205607 -0.190253 4.048120 28 1 0 0.202185 0.404659 4.024849 29 1 0 -0.803521 0.817360 1.955589 30 1 0 -0.839253 0.733872 -0.513850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.442398 1.408242 0.000000 4 C 2.789439 2.411985 1.409792 0.000000 5 C 2.412486 2.780721 2.437037 1.390963 0.000000 6 C 1.395557 2.416205 2.825497 2.421720 1.398599 7 H 2.158813 3.402701 3.912052 3.405746 2.160503 8 H 3.399053 3.867689 3.417071 2.146634 1.086994 9 H 3.875327 3.402369 2.165585 1.086105 2.142425 10 C 3.764123 2.472400 1.463503 2.530556 3.797721 11 C 4.953048 3.751584 2.522907 3.064684 4.450632 12 C 6.261658 4.970211 3.881365 4.516314 5.903715 13 C 6.741650 5.375840 4.531841 5.411286 6.766389 14 C 8.166161 6.787698 5.989118 6.857404 8.220887 15 C 9.137158 7.777394 6.859529 7.581664 8.967665 16 C 10.466435 9.093882 8.222719 8.967488 10.353523 17 C 10.934606 9.546507 8.808221 9.673079 11.042306 18 C 10.154136 8.774672 8.164497 9.133680 10.463168 19 C 8.774502 7.398211 6.785703 7.773551 9.090336 20 H 8.276727 6.930753 6.469092 7.540174 8.790735 21 H 10.715366 9.354954 8.854794 9.881350 11.175373 22 H 12.006538 10.616994 9.893298 10.757050 12.127669 23 H 11.241673 9.886705 8.953884 9.610168 10.995884 24 H 8.961745 7.647381 6.621027 7.200065 8.579455 25 H 6.194610 4.826274 4.193154 5.238038 6.517265 26 H 7.079204 5.845346 4.666044 5.084838 6.461329 27 H 5.149549 4.144666 2.769720 2.779050 4.125540 28 H 4.004744 2.613585 2.159558 3.455970 4.594967 29 H 2.150613 1.087737 2.156334 3.398604 3.868455 30 H 1.086886 2.150481 3.421844 3.876302 3.400844 6 7 8 9 10 6 C 0.000000 7 H 1.086559 0.000000 8 H 2.157746 2.488736 0.000000 9 H 3.399535 4.293628 2.457619 0.000000 10 C 4.288122 5.374621 4.674253 2.770614 0.000000 11 C 5.241647 6.311717 5.120154 2.794344 1.352946 12 C 6.662089 7.739732 6.555516 4.174611 2.504610 13 C 7.349083 8.433932 7.518445 5.230401 3.080063 14 C 8.808106 9.893181 8.951032 6.616897 4.532008 15 C 9.674874 10.758789 9.609285 7.198061 5.413609 16 C 11.043916 12.129250 10.994837 8.577353 6.768343 17 C 11.625541 12.710011 11.750503 9.377912 7.349356 18 C 10.932938 12.004898 11.237446 8.956541 6.740177 19 C 9.544623 10.615165 9.882222 7.641761 5.373963 20 H 9.125595 10.171867 9.634638 7.530255 5.146885 21 H 11.562836 12.618348 11.983072 9.767941 7.472741 22 H 12.710012 13.794257 12.829843 10.448494 8.434206 23 H 11.753128 12.832434 11.579210 9.145381 7.521338 24 H 9.381533 10.452011 9.146413 6.723948 5.234729 25 H 6.933755 8.003644 7.356426 5.246453 2.825942 26 H 7.349103 8.405203 6.990183 4.559010 3.400506 27 H 5.148203 6.163239 4.596330 2.167016 2.105657 28 H 4.822210 5.887230 5.556458 3.830108 1.089713 29 H 3.399742 4.298665 4.955424 4.304369 2.661301 30 H 2.157146 2.490701 4.301878 4.962185 4.622527 11 12 13 14 15 11 C 0.000000 12 C 1.455089 0.000000 13 C 2.504402 1.352988 0.000000 14 C 3.881591 2.523488 1.463495 0.000000 15 C 4.517878 3.065954 2.530912 1.409696 0.000000 16 C 5.905301 4.452061 3.798032 2.437101 1.390994 17 C 6.662944 5.242894 4.288210 2.825616 2.421684 18 C 6.261574 4.953859 3.763915 2.442465 2.789293 19 C 4.969692 3.752046 2.472074 1.408298 2.411838 20 H 4.995018 4.007200 2.660669 2.156327 3.398439 21 H 7.119119 5.883138 4.622222 3.421921 3.876161 22 H 7.740690 6.313052 5.374705 3.912170 3.405757 23 H 6.557540 5.121627 4.674594 3.417068 2.146632 24 H 4.177230 2.795891 2.771337 2.165494 1.086011 25 H 2.733516 2.098868 1.089725 2.159138 3.456127 26 H 2.155008 1.089182 2.106180 2.771449 2.781204 27 H 1.089150 2.155227 3.400531 4.666723 5.086444 28 H 2.098975 2.734179 2.826654 4.193812 5.241287 29 H 4.007245 4.996499 5.150659 6.472954 7.545633 30 H 5.882433 7.119592 7.475229 8.857551 9.885793 16 17 18 19 20 16 C 0.000000 17 C 1.398562 0.000000 18 C 2.412409 1.395549 0.000000 19 C 2.780687 2.416230 1.393140 0.000000 20 H 3.868416 3.399774 2.150640 1.087731 0.000000 21 H 3.400754 2.157102 1.086891 2.150494 2.471175 22 H 2.160522 1.086557 2.158784 3.402702 4.298669 23 H 1.086989 2.157762 3.399018 3.867650 4.955380 24 H 2.142196 3.399298 3.875083 3.402221 4.304235 25 H 4.594785 4.821371 4.003288 2.612020 2.335086 26 H 4.128327 5.151352 5.152467 4.146975 4.635146 27 H 6.463319 7.350889 7.080368 5.845965 5.953062 28 H 6.519857 6.934066 6.192614 4.823876 4.469271 29 H 8.795866 9.129138 8.278641 6.932621 6.390215 30 H 11.179654 11.565592 10.716507 9.355964 8.782473 21 22 23 24 25 21 H 0.000000 22 H 2.490597 0.000000 23 H 4.301841 2.488861 0.000000 24 H 4.961945 4.293420 2.457286 0.000000 25 H 4.666493 5.886312 5.556491 3.831096 0.000000 26 H 6.169583 6.166582 4.598829 2.168234 3.062175 27 H 7.983575 8.407203 6.992392 4.560994 3.756520 28 H 6.834773 8.003864 7.360192 5.252121 2.287652 29 H 8.783158 10.175296 9.640592 7.537274 4.474407 30 H 11.205565 12.621070 11.988275 9.773969 6.838250 26 27 28 29 30 26 H 0.000000 27 H 2.396749 0.000000 28 H 3.756979 3.061864 0.000000 29 H 5.953079 4.633258 2.337435 0.000000 30 H 7.982519 6.166561 4.668272 2.471108 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3182434 0.1528451 0.1453020 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0308358063 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000043 -0.000143 0.000002 Rot= 1.000000 0.000003 0.000002 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111263329 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003278 0.000002135 0.000005586 2 6 -0.000005315 -0.000006240 -0.000006654 3 6 0.000013692 0.000011826 -0.000004192 4 6 -0.000003038 -0.000001342 0.000003168 5 6 -0.000004520 0.000000642 -0.000006140 6 6 0.000007729 0.000000144 0.000000743 7 1 -0.000001833 -0.000001588 0.000000245 8 1 -0.000000092 -0.000000787 0.000000316 9 1 -0.000002847 -0.000001574 -0.000004350 10 6 -0.000018801 -0.000036975 0.000001091 11 6 0.000012714 0.000066514 0.000010248 12 6 0.000019646 -0.000068092 -0.000002055 13 6 -0.000014752 0.000036697 0.000005999 14 6 -0.000011785 -0.000013655 0.000000126 15 6 0.000008864 0.000006843 0.000009578 16 6 0.000002937 0.000001939 -0.000008433 17 6 -0.000004387 -0.000004061 -0.000002241 18 6 0.000001027 0.000001682 0.000008018 19 6 0.000006128 0.000003580 -0.000009421 20 1 -0.000000789 0.000000171 0.000001332 21 1 0.000000561 -0.000000345 -0.000000648 22 1 0.000001092 0.000001584 -0.000000148 23 1 -0.000000065 0.000000488 0.000001062 24 1 -0.000000094 -0.000002570 -0.000004050 25 1 0.000002500 0.000001245 -0.000002429 26 1 -0.000003264 0.000003140 0.000006823 27 1 -0.000004135 0.000000569 -0.000003620 28 1 0.000001375 -0.000001027 -0.000000397 29 1 0.000000529 -0.000000808 0.000001232 30 1 0.000000203 -0.000000138 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068092 RMS 0.000012798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034819 RMS 0.000005283 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.23D-08 DEPred=-1.04D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 6.79D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00193 0.00208 0.01383 0.01765 0.01798 Eigenvalues --- 0.01956 0.02004 0.02016 0.02054 0.02062 Eigenvalues --- 0.02067 0.02087 0.02096 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02155 0.02165 0.02167 Eigenvalues --- 0.02172 0.02232 0.02322 0.02401 0.02674 Eigenvalues --- 0.02729 0.14407 0.15339 0.15802 0.15929 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16032 0.16076 0.16177 Eigenvalues --- 0.19825 0.21230 0.21873 0.21969 0.22005 Eigenvalues --- 0.22045 0.22493 0.22689 0.23237 0.23649 Eigenvalues --- 0.26827 0.27367 0.34775 0.34873 0.35019 Eigenvalues --- 0.35067 0.35072 0.35122 0.35156 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35304 Eigenvalues --- 0.35419 0.36575 0.37575 0.39771 0.41219 Eigenvalues --- 0.41322 0.42202 0.42362 0.44730 0.45089 Eigenvalues --- 0.45162 0.45303 0.45877 0.46411 0.47033 Eigenvalues --- 0.47088 0.54652 0.558061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.71273454D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89682 0.10318 Iteration 1 RMS(Cart)= 0.00032158 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00000 0.00000 -0.00001 -0.00001 2.63265 R2 2.63722 0.00000 0.00000 0.00001 0.00001 2.63723 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66119 0.00000 0.00000 0.00001 0.00001 2.66120 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66412 0.00000 0.00000 -0.00001 -0.00001 2.66411 R7 2.76562 0.00001 0.00000 0.00002 0.00002 2.76564 R8 2.62854 0.00000 0.00000 0.00001 0.00001 2.62855 R9 2.05244 0.00000 0.00000 -0.00001 -0.00001 2.05243 R10 2.64297 -0.00001 0.00000 -0.00001 -0.00001 2.64296 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55670 0.00001 0.00000 0.00002 0.00002 2.55672 R14 2.05926 0.00000 0.00000 -0.00001 0.00000 2.05925 R15 2.74972 0.00000 0.00001 -0.00001 0.00000 2.74972 R16 2.05820 0.00000 0.00000 0.00000 0.00000 2.05819 R17 2.55678 0.00001 0.00000 0.00001 0.00001 2.55679 R18 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R19 2.76560 -0.00001 -0.00001 0.00000 -0.00001 2.76559 R20 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R21 2.66394 0.00001 -0.00001 0.00002 0.00002 2.66396 R22 2.66130 -0.00001 0.00001 -0.00002 -0.00002 2.66128 R23 2.62860 -0.00001 0.00000 -0.00002 -0.00002 2.62858 R24 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R25 2.64290 0.00000 0.00000 0.00001 0.00001 2.64291 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63721 0.00000 0.00000 -0.00001 -0.00001 2.63720 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63265 0.00000 0.00000 0.00001 0.00001 2.63266 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A2 2.08991 0.00000 0.00000 0.00001 0.00001 2.08991 A3 2.09728 0.00000 0.00000 -0.00001 -0.00001 2.09727 A4 2.11793 0.00000 0.00000 0.00001 0.00001 2.11794 A5 2.08897 0.00000 0.00000 0.00001 0.00001 2.08898 A6 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07626 A7 2.05462 0.00000 0.00000 -0.00001 -0.00001 2.05461 A8 2.07401 -0.00001 0.00000 -0.00001 -0.00002 2.07399 A9 2.15456 0.00001 0.00000 0.00002 0.00002 2.15458 A10 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A11 2.09117 0.00000 0.00000 0.00000 0.00001 2.09118 A12 2.08101 0.00000 0.00000 -0.00001 -0.00001 2.08100 A13 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A14 2.08667 0.00000 0.00000 -0.00001 -0.00001 2.08667 A15 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A16 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A17 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A18 2.09874 0.00000 0.00000 0.00001 0.00000 2.09875 A19 2.21958 0.00001 0.00001 -0.00001 0.00000 2.21959 A20 2.00243 0.00000 -0.00001 0.00001 0.00000 2.00243 A21 2.06082 0.00000 0.00000 0.00000 -0.00001 2.06081 A22 2.20258 0.00000 0.00002 -0.00003 -0.00001 2.20257 A23 2.07240 0.00000 0.00001 -0.00004 -0.00004 2.07237 A24 2.00780 0.00001 -0.00002 0.00007 0.00005 2.00785 A25 2.20220 -0.00001 0.00002 -0.00006 -0.00005 2.20215 A26 2.00744 0.00001 -0.00002 0.00008 0.00006 2.00750 A27 2.07315 0.00000 0.00000 -0.00001 -0.00001 2.07314 A28 2.22046 -0.00001 0.00000 0.00000 0.00000 2.22046 A29 2.06057 0.00000 0.00001 -0.00004 -0.00003 2.06054 A30 2.00180 0.00001 -0.00001 0.00004 0.00003 2.00183 A31 2.15521 -0.00001 0.00000 -0.00003 -0.00003 2.15518 A32 2.07351 0.00001 0.00000 0.00002 0.00002 2.07353 A33 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 A34 2.11110 0.00000 0.00000 -0.00001 -0.00001 2.11110 A35 2.09129 0.00000 0.00000 -0.00002 -0.00002 2.09127 A36 2.08072 0.00001 -0.00001 0.00003 0.00002 2.08074 A37 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A38 2.08663 0.00000 0.00000 0.00001 0.00001 2.08664 A39 2.09371 0.00000 0.00000 -0.00001 -0.00001 2.09370 A40 2.08390 0.00000 0.00000 0.00001 0.00001 2.08391 A41 2.09883 0.00000 0.00000 -0.00001 -0.00001 2.09882 A42 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A43 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A44 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A45 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A46 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A47 2.07618 0.00000 0.00000 0.00002 0.00001 2.07620 A48 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 D1 0.00254 0.00000 0.00002 0.00004 0.00007 0.00260 D2 3.13887 0.00000 0.00001 0.00002 0.00002 3.13889 D3 -3.13931 0.00000 0.00001 0.00003 0.00004 -3.13927 D4 -0.00297 0.00000 -0.00001 0.00000 -0.00001 -0.00297 D5 0.00396 0.00000 0.00001 0.00001 0.00002 0.00398 D6 3.13965 0.00000 -0.00001 -0.00005 -0.00006 3.13959 D7 -3.13738 0.00000 0.00002 0.00002 0.00005 -3.13734 D8 -0.00169 0.00000 0.00000 -0.00004 -0.00003 -0.00172 D9 -0.01060 0.00000 -0.00005 -0.00007 -0.00012 -0.01072 D10 3.13308 0.00000 0.00000 0.00002 0.00002 3.13310 D11 3.13621 0.00000 -0.00003 -0.00004 -0.00008 3.13614 D12 -0.00330 0.00000 0.00001 0.00005 0.00006 -0.00323 D13 0.01247 0.00000 0.00004 0.00005 0.00009 0.01256 D14 -3.11622 0.00000 0.00007 0.00009 0.00016 -3.11606 D15 -3.13131 0.00000 -0.00001 -0.00005 -0.00005 -3.13136 D16 0.02319 0.00000 0.00002 0.00000 0.00002 0.02320 D17 -2.98670 0.00000 0.00014 0.00020 0.00034 -2.98636 D18 0.12523 0.00000 0.00010 0.00015 0.00025 0.12549 D19 0.15710 0.00000 0.00019 0.00029 0.00049 0.15759 D20 -3.01415 0.00000 0.00015 0.00025 0.00040 -3.01375 D21 -0.00635 0.00000 -0.00001 0.00000 -0.00001 -0.00636 D22 -3.14047 0.00000 0.00000 0.00002 0.00002 -3.14044 D23 3.12241 0.00000 -0.00004 -0.00005 -0.00008 3.12233 D24 -0.01170 0.00000 -0.00003 -0.00002 -0.00005 -0.01175 D25 -0.00207 0.00000 -0.00002 -0.00003 -0.00005 -0.00211 D26 -3.13777 0.00000 0.00000 0.00004 0.00004 -3.13773 D27 3.13202 0.00000 -0.00003 -0.00005 -0.00008 3.13194 D28 -0.00368 0.00000 -0.00001 0.00001 0.00000 -0.00368 D29 -3.11312 0.00001 0.00003 -0.00016 -0.00013 -3.11325 D30 0.06035 -0.00001 0.00001 -0.00006 -0.00004 0.06031 D31 0.05901 0.00001 0.00007 -0.00012 -0.00005 0.05896 D32 -3.05071 -0.00001 0.00005 -0.00001 0.00004 -3.05066 D33 0.37699 -0.00003 0.00000 0.00000 0.00000 0.37699 D34 -2.79565 -0.00002 0.00003 0.00006 0.00010 -2.79556 D35 -2.79545 -0.00002 0.00002 -0.00011 -0.00009 -2.79554 D36 0.31509 0.00000 0.00005 -0.00004 0.00001 0.31510 D37 -3.11443 0.00001 0.00001 -0.00001 -0.00001 -3.11444 D38 0.05761 0.00001 0.00002 -0.00014 -0.00012 0.05749 D39 0.05927 -0.00001 -0.00003 -0.00008 -0.00011 0.05916 D40 -3.05187 -0.00001 -0.00002 -0.00021 -0.00022 -3.05210 D41 0.15064 0.00000 -0.00030 -0.00031 -0.00061 0.15003 D42 -2.99320 0.00000 -0.00029 -0.00040 -0.00069 -2.99390 D43 -3.02053 0.00000 -0.00031 -0.00019 -0.00050 -3.02103 D44 0.11881 0.00000 -0.00031 -0.00028 -0.00058 0.11823 D45 -3.13132 0.00000 0.00000 -0.00013 -0.00013 -3.13145 D46 0.02317 0.00000 -0.00003 -0.00016 -0.00019 0.02298 D47 0.01250 0.00000 -0.00001 -0.00004 -0.00004 0.01246 D48 -3.11620 0.00000 -0.00003 -0.00007 -0.00010 -3.11631 D49 3.13332 0.00000 0.00001 0.00010 0.00011 3.13343 D50 -0.00336 0.00000 0.00000 0.00007 0.00007 -0.00329 D51 -0.01039 0.00000 0.00001 0.00001 0.00003 -0.01036 D52 3.13611 0.00000 0.00001 -0.00002 -0.00001 3.13610 D53 -0.00655 0.00000 0.00000 0.00003 0.00003 -0.00652 D54 -3.14070 0.00000 -0.00001 0.00001 0.00000 -3.14069 D55 3.12223 0.00000 0.00003 0.00006 0.00009 3.12232 D56 -0.01192 0.00000 0.00001 0.00005 0.00006 -0.01186 D57 -0.00194 0.00000 0.00000 0.00001 0.00000 -0.00194 D58 -3.13773 0.00000 -0.00001 0.00002 0.00001 -3.13772 D59 3.13218 0.00000 0.00001 0.00002 0.00003 3.13220 D60 -0.00361 0.00000 0.00000 0.00003 0.00004 -0.00358 D61 0.00407 0.00000 0.00001 -0.00003 -0.00002 0.00405 D62 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 D63 3.13985 0.00000 0.00001 -0.00004 -0.00003 3.13982 D64 -0.00166 0.00000 0.00000 -0.00001 -0.00001 -0.00167 D65 0.00226 0.00000 -0.00002 0.00002 0.00000 0.00226 D66 3.13891 0.00000 -0.00001 0.00005 0.00004 3.13895 D67 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D68 -0.00277 0.00000 0.00000 0.00002 0.00003 -0.00274 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-7.113985D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4082 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4635 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3529 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0892 -DE/DX = 0.0 ! ! R17 R(12,13) 1.353 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4635 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4097 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.092 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7427 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3486 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6893 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9615 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7209 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.832 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4469 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9474 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8152 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2333 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4853 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5575 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9557 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.402 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3482 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.249 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.1726 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7306 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.0761 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.1987 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.74 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.0386 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.1765 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.0176 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.7829 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2231 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.0618 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.6946 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4845 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8033 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7121 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9574 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.822 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2166 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4827 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5552 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9607 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3988 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2541 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3462 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0949 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1613 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7438 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3504 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9566 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6924 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1453 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8442 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.869 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1701 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2268 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8889 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7589 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0968 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6072 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5121 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6918 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1889 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7144 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.5463 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4108 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.3285 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -171.1253 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.1753 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.0012 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.6982 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3639 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9355 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.9011 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.6705 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1185 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7809 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4514 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.211 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.3684 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) 3.4581 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) 3.381 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) -174.7926 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 21.6001 -DE/DX = 0.0 ! ! D34 D(10,11,12,26) -160.179 -DE/DX = 0.0 ! ! D35 D(27,11,12,13) -160.1675 -DE/DX = 0.0 ! ! D36 D(27,11,12,26) 18.0535 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.4438 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) 3.3011 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) 3.3957 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) -174.8595 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 8.6309 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -171.4978 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.0638 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.8075 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4113 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.3274 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7162 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.5452 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.526 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1928 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5953 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6859 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3752 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9486 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8906 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.6829 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1113 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7787 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4604 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2069 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2331 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7622 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9001 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0951 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1294 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8461 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8754 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01299767 RMS(Int)= 0.00369445 Iteration 2 RMS(Cart)= 0.00015531 RMS(Int)= 0.00369411 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00369411 Iteration 1 RMS(Cart)= 0.00663148 RMS(Int)= 0.00187686 Iteration 2 RMS(Cart)= 0.00337673 RMS(Int)= 0.00209827 Iteration 3 RMS(Cart)= 0.00171730 RMS(Int)= 0.00235039 Iteration 4 RMS(Cart)= 0.00087280 RMS(Int)= 0.00250362 Iteration 5 RMS(Cart)= 0.00044344 RMS(Int)= 0.00258666 Iteration 6 RMS(Cart)= 0.00022526 RMS(Int)= 0.00263003 Iteration 7 RMS(Cart)= 0.00011442 RMS(Int)= 0.00265235 Iteration 8 RMS(Cart)= 0.00005811 RMS(Int)= 0.00266376 Iteration 9 RMS(Cart)= 0.00002952 RMS(Int)= 0.00266957 Iteration 10 RMS(Cart)= 0.00001499 RMS(Int)= 0.00267253 Iteration 11 RMS(Cart)= 0.00000761 RMS(Int)= 0.00267403 Iteration 12 RMS(Cart)= 0.00000387 RMS(Int)= 0.00267480 Iteration 13 RMS(Cart)= 0.00000196 RMS(Int)= 0.00267519 Iteration 14 RMS(Cart)= 0.00000100 RMS(Int)= 0.00267538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065782 0.446038 0.015035 2 6 0 0.082593 0.494093 1.407245 3 6 0 1.209377 0.075898 2.141200 4 6 0 2.319783 -0.407420 1.419417 5 6 0 2.304298 -0.453496 0.029298 6 6 0 1.178586 -0.026254 -0.682288 7 1 0 1.169288 -0.067278 -1.768033 8 1 0 3.172592 -0.831448 -0.504383 9 1 0 3.197722 -0.761160 1.952093 10 6 0 1.171294 0.160146 3.601793 11 6 0 2.200172 -0.033082 4.458882 12 6 0 2.134450 0.042115 5.910556 13 6 0 1.033510 -0.158058 6.671144 14 6 0 0.937871 -0.075770 8.129186 15 6 0 1.977817 0.404427 8.950927 16 6 0 1.834619 0.448599 10.333817 17 6 0 0.647428 0.022614 10.938102 18 6 0 -0.397235 -0.446648 10.140552 19 6 0 -0.252359 -0.493048 8.755737 20 1 0 -1.069905 -0.862310 8.140542 21 1 0 -1.326708 -0.777153 10.596856 22 1 0 0.538250 0.062106 12.018438 23 1 0 2.650892 0.823990 10.945672 24 1 0 2.901708 0.757193 8.502109 25 1 0 0.107678 -0.438152 6.169222 26 1 0 3.086968 0.224191 6.406419 27 1 0 3.194438 -0.208888 4.050496 28 1 0 0.202323 0.435545 4.017442 29 1 0 -0.787421 0.865759 1.944041 30 1 0 -0.817133 0.777452 -0.525320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393140 0.000000 3 C 2.442415 1.408268 0.000000 4 C 2.789480 2.412031 1.409812 0.000000 5 C 2.412534 2.780762 2.437056 1.390969 0.000000 6 C 1.395584 2.416219 2.825504 2.421731 1.398613 7 H 2.158831 3.402710 3.912059 3.405756 2.160512 8 H 3.399123 3.867748 3.417104 2.146646 1.087013 9 H 3.875379 3.402432 2.165628 1.086118 2.142429 10 C 3.764136 2.472414 1.463516 2.530597 3.797759 11 C 4.953075 3.751605 2.522935 3.064764 4.450708 12 C 6.260967 4.969327 3.881358 4.517384 5.904546 13 C 6.753163 5.388708 4.539389 5.412699 6.768774 14 C 8.177546 6.800054 5.996056 6.858620 8.223015 15 C 9.138258 7.778627 6.860816 7.582853 8.968727 16 C 10.469291 9.096997 8.224889 8.968538 10.354587 17 C 10.946734 9.559213 8.814993 9.674040 11.044179 18 C 10.175331 8.796925 8.175811 9.134655 10.465935 19 C 8.796758 7.422060 6.797975 7.774627 9.093338 20 H 8.308154 6.964580 6.485944 7.541248 8.794581 21 H 10.742912 9.383557 8.868909 9.882256 11.178651 22 H 12.018831 10.629753 9.900021 10.757953 12.129478 23 H 11.238525 9.883652 8.953006 9.611219 10.996331 24 H 8.953754 7.638961 6.617349 7.201352 8.579696 25 H 6.217521 4.852436 4.207487 5.239752 6.521046 26 H 7.072946 5.838737 4.662556 5.085046 6.460611 27 H 5.148045 4.143011 2.768932 2.779750 4.125799 28 H 4.004749 2.613597 2.159580 3.456003 4.594995 29 H 2.150624 1.087755 2.156375 3.398666 3.868514 30 H 1.086902 2.150490 3.421878 3.876359 3.400907 6 7 8 9 10 6 C 0.000000 7 H 1.086559 0.000000 8 H 2.157787 2.488774 0.000000 9 H 3.399552 4.293641 2.457610 0.000000 10 C 4.288140 5.374640 4.674305 2.770690 0.000000 11 C 5.241690 6.311763 5.120252 2.794493 1.352971 12 C 6.662127 7.739782 6.556850 4.176748 2.504394 13 C 7.356044 8.440757 7.517800 5.226566 3.088876 14 C 8.814900 9.899927 8.950057 6.613105 4.539541 15 C 9.675902 10.759754 9.610294 7.199335 5.415107 16 C 11.045834 12.131099 10.995238 8.577579 6.770772 17 C 11.632625 12.717164 11.748886 9.373721 7.356275 18 C 10.945036 12.017167 11.234161 8.948380 6.751582 19 C 9.557291 10.627892 9.878999 7.633119 5.386705 20 H 9.143142 10.189500 9.629873 7.517963 5.164169 21 H 11.578405 12.634255 11.978487 9.757185 7.486619 22 H 12.717165 13.801511 12.828064 10.444226 8.440987 23 H 11.751598 12.830736 11.580863 9.148562 7.520802 24 H 9.377424 10.447815 9.149538 6.730210 5.231051 25 H 6.946920 8.016519 7.354276 5.238023 2.842698 26 H 7.345367 8.401435 6.991486 4.563354 3.397034 27 H 5.147452 6.162513 4.597280 2.169864 2.104907 28 H 4.822221 5.887238 5.556498 3.830167 1.089731 29 H 3.399776 4.298693 4.955502 4.304450 2.661314 30 H 2.157192 2.490737 4.301965 4.962253 4.622550 11 12 13 14 15 11 C 0.000000 12 C 1.455105 0.000000 13 C 2.504162 1.353009 0.000000 14 C 3.881541 2.523493 1.463490 0.000000 15 C 4.518774 3.065886 2.530912 1.409729 0.000000 16 C 5.905973 4.452007 3.798023 2.437113 1.390986 17 C 6.662913 5.242884 4.288196 2.825605 2.421690 18 C 6.260906 4.953907 3.763922 2.442469 2.789339 19 C 4.968848 3.752108 2.472085 1.408310 2.411897 20 H 4.993561 4.007332 2.660725 2.156372 3.398523 21 H 7.118094 5.883216 4.622242 3.421937 3.876223 22 H 7.740668 6.313040 5.374691 3.912159 3.405754 23 H 6.558671 5.121565 4.674605 3.417104 2.146642 24 H 4.179040 2.795741 2.771332 2.165538 1.086028 25 H 2.732742 2.098897 1.089744 2.159166 3.456188 26 H 2.155341 1.089185 2.105441 2.770653 2.781586 27 H 1.089151 2.155551 3.397056 4.663210 5.086309 28 H 2.099019 2.733456 2.843479 4.208196 5.243340 29 H 4.007250 4.994893 5.168123 6.489925 7.546908 30 H 5.882462 7.118501 7.489269 8.871781 9.886867 16 17 18 19 20 16 C 0.000000 17 C 1.398587 0.000000 18 C 2.412466 1.395569 0.000000 19 C 2.780740 2.416245 1.393146 0.000000 20 H 3.868487 3.399803 2.150651 1.087750 0.000000 21 H 3.400830 2.157148 1.086907 2.150503 2.471169 22 H 2.160531 1.086557 2.158800 3.402716 4.298695 23 H 1.087008 2.157807 3.399091 3.867722 4.955471 24 H 2.142210 3.399330 3.875146 3.402289 4.304327 25 H 4.594834 4.821394 4.003308 2.612030 2.335105 26 H 4.128340 5.150547 5.151063 4.145459 4.633277 27 H 6.462315 7.347106 7.074280 5.839559 5.944751 28 H 6.523891 6.947241 6.215321 4.849790 4.505879 29 H 8.799855 9.146738 8.310081 6.966480 6.439150 30 H 11.183058 11.581224 10.744095 9.384623 8.823258 21 22 23 24 25 21 H 0.000000 22 H 2.490646 0.000000 23 H 4.301934 2.488885 0.000000 24 H 4.962025 4.293443 2.457309 0.000000 25 H 4.666511 5.886338 5.556564 3.831163 0.000000 26 H 6.167900 6.165792 4.599428 2.170329 3.061230 27 H 7.976122 8.403384 6.993263 4.564631 3.750953 28 H 6.862745 8.016747 7.358447 5.244271 2.324320 29 H 8.823899 10.192974 9.636031 7.525272 4.511490 30 H 11.241853 12.637034 11.983865 9.763435 6.866576 26 27 28 29 30 26 H 0.000000 27 H 2.397807 0.000000 28 H 3.751408 3.060905 0.000000 29 H 5.944352 4.631115 2.337449 0.000000 30 H 7.974779 6.164711 4.668284 2.471118 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3237301 0.1524882 0.1452339 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8402658387 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000647 0.001835 -0.000023 Rot= 1.000000 -0.000095 -0.000001 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111202159 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026747 0.000007644 -0.000025194 2 6 0.000025241 -0.000001364 0.000050494 3 6 -0.000007995 -0.000178960 -0.000158414 4 6 -0.000037011 0.000025306 0.000043247 5 6 -0.000005631 0.000013073 -0.000035156 6 6 0.000000565 -0.000002762 0.000025078 7 1 -0.000001983 -0.000001401 0.000000044 8 1 -0.000012266 0.000005101 0.000003414 9 1 -0.000017069 -0.000010908 0.000004505 10 6 -0.000252224 -0.000566953 0.000309252 11 6 0.000248972 0.002768366 -0.000273613 12 6 0.000252302 -0.002764421 0.000302642 13 6 -0.000217975 0.000566224 -0.000326139 14 6 -0.000041898 0.000164473 0.000143475 15 6 -0.000023080 -0.000017445 -0.000034528 16 6 -0.000012315 -0.000010922 0.000025981 17 6 -0.000001394 0.000007733 -0.000018615 18 6 0.000024376 -0.000009859 0.000032672 19 6 0.000043529 0.000000268 -0.000052041 20 1 0.000008087 0.000011640 0.000005696 21 1 0.000011184 0.000004272 -0.000003205 22 1 0.000000211 0.000002204 -0.000000058 23 1 -0.000010764 -0.000004938 -0.000004547 24 1 -0.000010525 0.000013095 -0.000007399 25 1 0.000002394 0.000074847 -0.000166254 26 1 -0.000006622 0.000620154 -0.000062303 27 1 -0.000004433 -0.000627800 0.000063016 28 1 -0.000002035 -0.000069387 0.000156214 29 1 0.000011428 -0.000012034 -0.000002266 30 1 0.000010186 -0.000005247 0.000004000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002768366 RMS 0.000441350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000928635 RMS 0.000165530 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.00208 0.01384 0.01765 0.01798 Eigenvalues --- 0.01957 0.02004 0.02016 0.02058 0.02062 Eigenvalues --- 0.02067 0.02087 0.02096 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02155 0.02165 0.02167 Eigenvalues --- 0.02172 0.02232 0.02322 0.02402 0.02674 Eigenvalues --- 0.02729 0.14403 0.15335 0.15802 0.15927 Eigenvalues --- 0.15992 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16030 0.16073 0.16174 Eigenvalues --- 0.19827 0.21232 0.21873 0.21969 0.22005 Eigenvalues --- 0.22045 0.22494 0.22689 0.23237 0.23649 Eigenvalues --- 0.26827 0.27367 0.34775 0.34873 0.35019 Eigenvalues --- 0.35067 0.35072 0.35122 0.35156 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35304 Eigenvalues --- 0.35419 0.36575 0.37575 0.39770 0.41219 Eigenvalues --- 0.41322 0.42202 0.42362 0.44730 0.45089 Eigenvalues --- 0.45162 0.45303 0.45877 0.46411 0.47033 Eigenvalues --- 0.47088 0.54652 0.558061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41926409D-05 EMin= 1.93005181D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02203033 RMS(Int)= 0.00010603 Iteration 2 RMS(Cart)= 0.00028383 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001270 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 0.00001 0.00000 0.00007 0.00007 2.63273 R2 2.63727 -0.00003 0.00000 -0.00005 -0.00005 2.63722 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R4 2.66124 -0.00006 0.00000 -0.00024 -0.00024 2.66101 R5 2.05556 -0.00001 0.00000 -0.00005 -0.00005 2.05551 R6 2.66416 -0.00006 0.00000 -0.00027 -0.00027 2.66389 R7 2.76564 0.00010 0.00000 0.00046 0.00046 2.76610 R8 2.62855 0.00002 0.00000 0.00008 0.00008 2.62863 R9 2.05247 -0.00001 0.00000 -0.00004 -0.00004 2.05243 R10 2.64300 -0.00003 0.00000 -0.00008 -0.00008 2.64292 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R13 2.55674 -0.00015 0.00000 -0.00040 -0.00040 2.55634 R14 2.05929 0.00004 0.00000 0.00000 0.00000 2.05930 R15 2.74975 -0.00023 0.00000 0.00033 0.00033 2.75008 R16 2.05820 0.00007 0.00000 0.00031 0.00031 2.05851 R17 2.55682 -0.00016 0.00000 -0.00042 -0.00042 2.55640 R18 2.05826 0.00007 0.00000 0.00030 0.00030 2.05856 R19 2.76560 0.00010 0.00000 0.00045 0.00045 2.76605 R20 2.05932 0.00006 0.00000 0.00001 0.00001 2.05932 R21 2.66400 -0.00004 0.00000 -0.00025 -0.00025 2.66375 R22 2.66132 -0.00006 0.00000 -0.00021 -0.00021 2.66111 R23 2.62858 0.00001 0.00000 0.00012 0.00012 2.62870 R24 2.05229 0.00000 0.00000 0.00001 0.00001 2.05231 R25 2.64295 -0.00003 0.00000 -0.00012 -0.00012 2.64283 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R27 2.63724 -0.00003 0.00000 0.00000 0.00000 2.63725 R28 2.05329 0.00000 0.00000 0.00001 0.00001 2.05330 R29 2.63266 0.00002 0.00000 0.00005 0.00005 2.63272 R30 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R31 2.05555 -0.00001 0.00000 -0.00004 -0.00004 2.05551 A1 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A2 2.08990 0.00000 0.00000 0.00003 0.00003 2.08993 A3 2.09729 0.00000 0.00000 -0.00002 -0.00002 2.09727 A4 2.11793 -0.00001 0.00000 -0.00014 -0.00014 2.11778 A5 2.08897 0.00001 0.00000 0.00010 0.00010 2.08907 A6 2.07628 0.00000 0.00000 0.00004 0.00004 2.07631 A7 2.05463 0.00001 0.00000 0.00022 0.00022 2.05484 A8 2.07398 -0.00001 0.00000 0.00022 0.00022 2.07420 A9 2.15457 -0.00001 0.00000 -0.00043 -0.00043 2.15414 A10 2.11093 0.00000 0.00000 -0.00003 -0.00003 2.11090 A11 2.09119 -0.00001 0.00000 -0.00020 -0.00020 2.09099 A12 2.08099 0.00001 0.00000 0.00023 0.00023 2.08122 A13 2.10286 -0.00001 0.00000 -0.00012 -0.00012 2.10274 A14 2.08666 0.00001 0.00000 0.00011 0.00011 2.08677 A15 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A16 2.08398 -0.00001 0.00000 0.00008 0.00008 2.08406 A17 2.10046 0.00000 0.00000 -0.00005 -0.00005 2.10041 A18 2.09873 0.00000 0.00000 -0.00004 -0.00004 2.09870 A19 2.21957 0.00004 0.00000 0.00039 0.00039 2.21996 A20 2.00242 0.00013 0.00000 0.00135 0.00135 2.00377 A21 2.06083 -0.00017 0.00000 -0.00174 -0.00174 2.05908 A22 2.20218 -0.00062 0.00000 -0.00424 -0.00430 2.19788 A23 2.07114 0.00042 0.00000 0.00319 0.00313 2.07427 A24 2.00826 0.00024 0.00000 0.00214 0.00208 2.01035 A25 2.20176 -0.00062 0.00000 -0.00407 -0.00413 2.19763 A26 2.00791 0.00024 0.00000 0.00219 0.00213 2.01004 A27 2.07191 0.00042 0.00000 0.00298 0.00292 2.07483 A28 2.22045 0.00003 0.00000 0.00007 0.00007 2.22052 A29 2.06056 -0.00017 0.00000 -0.00160 -0.00160 2.05896 A30 2.00182 0.00014 0.00000 0.00153 0.00153 2.00335 A31 2.15518 -0.00002 0.00000 -0.00057 -0.00057 2.15461 A32 2.07352 0.00001 0.00000 0.00037 0.00037 2.07388 A33 2.05449 0.00001 0.00000 0.00020 0.00020 2.05469 A34 2.11109 0.00000 0.00000 -0.00001 -0.00001 2.11108 A35 2.09129 -0.00001 0.00000 -0.00020 -0.00020 2.09109 A36 2.08073 0.00001 0.00000 0.00020 0.00020 2.08094 A37 2.10281 0.00000 0.00000 -0.00011 -0.00011 2.10270 A38 2.08663 0.00000 0.00000 0.00006 0.00006 2.08669 A39 2.09372 0.00000 0.00000 0.00005 0.00005 2.09377 A40 2.08393 -0.00001 0.00000 0.00005 0.00005 2.08397 A41 2.09881 0.00000 0.00000 0.00001 0.00001 2.09882 A42 2.10043 0.00000 0.00000 -0.00006 -0.00006 2.10038 A43 2.09604 0.00000 0.00000 0.00003 0.00003 2.09607 A44 2.09724 0.00000 0.00000 -0.00006 -0.00006 2.09717 A45 2.08991 0.00000 0.00000 0.00003 0.00003 2.08994 A46 2.11795 0.00000 0.00000 -0.00016 -0.00016 2.11778 A47 2.07622 0.00000 0.00000 0.00007 0.00007 2.07628 A48 2.08901 0.00000 0.00000 0.00010 0.00010 2.08911 D1 0.00260 0.00000 0.00000 -0.00008 -0.00008 0.00252 D2 3.13889 0.00000 0.00000 -0.00026 -0.00026 3.13864 D3 -3.13927 0.00000 0.00000 -0.00001 -0.00001 -3.13927 D4 -0.00297 0.00000 0.00000 -0.00019 -0.00019 -0.00316 D5 0.00398 0.00000 0.00000 0.00022 0.00022 0.00419 D6 3.13959 0.00000 0.00000 0.00005 0.00005 3.13964 D7 -3.13734 0.00000 0.00000 0.00014 0.00014 -3.13719 D8 -0.00172 0.00000 0.00000 -0.00002 -0.00002 -0.00175 D9 -0.01072 0.00000 0.00000 -0.00026 -0.00026 -0.01098 D10 3.13310 -0.00002 0.00000 -0.00065 -0.00065 3.13245 D11 3.13614 0.00000 0.00000 -0.00008 -0.00008 3.13605 D12 -0.00323 -0.00001 0.00000 -0.00047 -0.00047 -0.00370 D13 0.01256 0.00000 0.00000 0.00047 0.00047 0.01303 D14 -3.11606 0.00000 0.00000 0.00081 0.00081 -3.11524 D15 -3.13136 0.00002 0.00000 0.00088 0.00088 -3.13049 D16 0.02320 0.00002 0.00000 0.00122 0.00122 0.02442 D17 -2.98636 -0.00003 0.00000 0.00511 0.00511 -2.98126 D18 0.12549 0.00007 0.00000 0.00480 0.00480 0.13029 D19 0.15759 -0.00004 0.00000 0.00470 0.00470 0.16228 D20 -3.01375 0.00005 0.00000 0.00439 0.00439 -3.00936 D21 -0.00636 0.00000 0.00000 -0.00035 -0.00035 -0.00671 D22 -3.14044 0.00000 0.00000 -0.00004 -0.00004 -3.14048 D23 3.12233 0.00000 0.00000 -0.00069 -0.00069 3.12164 D24 -0.01175 0.00000 0.00000 -0.00038 -0.00038 -0.01213 D25 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00212 D26 -3.13773 0.00000 0.00000 0.00016 0.00016 -3.13757 D27 3.13194 0.00000 0.00000 -0.00031 -0.00031 3.13162 D28 -0.00368 0.00000 0.00000 -0.00015 -0.00015 -0.00383 D29 -3.12919 0.00047 0.00000 0.01395 0.01395 -3.11524 D30 0.07625 -0.00030 0.00000 -0.00801 -0.00802 0.06824 D31 0.04302 0.00037 0.00000 0.01421 0.01421 0.05724 D32 -3.03472 -0.00040 0.00000 -0.00775 -0.00775 -3.04247 D33 0.43982 -0.00093 0.00000 0.00000 0.00000 0.43982 D34 -2.76362 -0.00017 0.00000 0.02148 0.02148 -2.74214 D35 -2.76362 -0.00017 0.00000 0.02131 0.02131 -2.74231 D36 0.31613 0.00059 0.00000 0.04279 0.04278 0.35892 D37 -3.13038 0.00049 0.00000 0.01510 0.01510 -3.11528 D38 0.04155 0.00038 0.00000 0.01516 0.01517 0.05672 D39 0.07510 -0.00029 0.00000 -0.00705 -0.00706 0.06804 D40 -3.03615 -0.00040 0.00000 -0.00699 -0.00699 -3.04315 D41 0.15003 -0.00003 0.00000 0.00811 0.00811 0.15814 D42 -2.99390 -0.00002 0.00000 0.00793 0.00793 -2.98597 D43 -3.02103 0.00007 0.00000 0.00801 0.00801 -3.01302 D44 0.11823 0.00008 0.00000 0.00782 0.00782 0.12605 D45 -3.13145 0.00001 0.00000 0.00029 0.00029 -3.13116 D46 0.02298 0.00002 0.00000 0.00101 0.00101 0.02399 D47 0.01246 0.00000 0.00000 0.00047 0.00047 0.01292 D48 -3.11631 0.00001 0.00000 0.00119 0.00119 -3.11512 D49 3.13343 -0.00001 0.00000 -0.00016 -0.00016 3.13327 D50 -0.00329 -0.00001 0.00000 -0.00010 -0.00010 -0.00340 D51 -0.01036 0.00000 0.00000 -0.00034 -0.00034 -0.01070 D52 3.13610 0.00000 0.00000 -0.00028 -0.00028 3.13582 D53 -0.00652 0.00000 0.00000 -0.00034 -0.00034 -0.00685 D54 -3.14069 0.00000 0.00000 0.00008 0.00008 -3.14062 D55 3.12232 0.00000 0.00000 -0.00106 -0.00106 3.12126 D56 -0.01186 0.00000 0.00000 -0.00064 -0.00064 -0.01250 D57 -0.00194 0.00000 0.00000 0.00006 0.00006 -0.00188 D58 -3.13772 0.00000 0.00000 0.00027 0.00027 -3.13745 D59 3.13220 0.00000 0.00000 -0.00035 -0.00035 3.13185 D60 -0.00358 0.00000 0.00000 -0.00014 -0.00014 -0.00372 D61 0.00405 0.00000 0.00000 0.00007 0.00007 0.00412 D62 -3.13744 0.00000 0.00000 0.00015 0.00015 -3.13730 D63 3.13982 0.00000 0.00000 -0.00014 -0.00014 3.13968 D64 -0.00167 0.00000 0.00000 -0.00006 -0.00006 -0.00173 D65 0.00226 0.00001 0.00000 0.00007 0.00007 0.00233 D66 3.13895 0.00000 0.00000 0.00001 0.00001 3.13896 D67 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D68 -0.00274 0.00000 0.00000 -0.00007 -0.00007 -0.00281 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.069098 0.001800 NO RMS Displacement 0.022154 0.001200 NO Predicted change in Energy=-3.224008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063565 0.462290 0.026948 2 6 0 0.088986 0.513633 1.418948 3 6 0 1.213594 0.080641 2.147399 4 6 0 2.312422 -0.421185 1.420818 5 6 0 2.288527 -0.470356 0.030880 6 6 0 1.165300 -0.028123 -0.675371 7 1 0 1.149216 -0.071709 -1.760941 8 1 0 3.147950 -0.862681 -0.506731 9 1 0 3.187577 -0.787180 1.949740 10 6 0 1.185855 0.169735 3.608181 11 6 0 2.217809 -0.031113 4.459464 12 6 0 2.151984 0.034697 5.911764 13 6 0 1.047914 -0.170137 6.666157 14 6 0 0.942175 -0.081502 8.123368 15 6 0 1.969840 0.419474 8.947920 16 6 0 1.818452 0.468822 10.329826 17 6 0 0.634722 0.027710 10.929885 18 6 0 -0.398128 -0.462002 10.129248 19 6 0 -0.244923 -0.513688 8.745489 20 1 0 -1.053190 -0.898875 8.127844 21 1 0 -1.324884 -0.804296 10.582341 22 1 0 0.518855 0.071466 12.009363 23 1 0 2.625281 0.860429 10.944002 24 1 0 2.890119 0.784978 8.501866 25 1 0 0.128322 -0.459729 6.158185 26 1 0 3.100161 0.233315 6.409938 27 1 0 3.207699 -0.225988 4.048671 28 1 0 0.223074 0.456365 4.030572 29 1 0 -0.772229 0.899648 1.959738 30 1 0 -0.817369 0.805361 -0.509313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393179 0.000000 3 C 2.442240 1.408143 0.000000 4 C 2.789401 2.411961 1.409671 0.000000 5 C 2.412529 2.780817 2.436951 1.391012 0.000000 6 C 1.395556 2.416220 2.825277 2.421651 1.398570 7 H 2.158781 3.402705 3.911838 3.405696 2.160456 8 H 3.399086 3.867782 3.417015 2.146735 1.086992 9 H 3.875275 3.402223 2.165361 1.086098 2.142590 10 C 3.764353 2.472676 1.463759 2.530395 3.797721 11 C 4.952920 3.751449 2.523208 3.065041 4.450875 12 C 6.259025 4.966965 3.879837 4.516876 5.904110 13 C 6.741514 5.377759 4.528743 5.401444 6.756934 14 C 8.162089 6.784642 5.984326 6.849609 8.212931 15 C 9.122471 7.760922 6.850825 7.581645 8.966993 16 C 10.451266 9.077269 8.213930 8.966970 10.352357 17 C 10.926533 9.538966 8.801702 9.666362 11.035010 18 C 10.154996 8.778296 8.161006 9.120609 10.449651 19 C 8.778420 7.405747 6.783456 7.758825 9.075497 20 H 8.290020 6.950470 6.470199 7.519291 8.769921 21 H 10.721397 9.365027 8.852978 9.864597 11.158027 22 H 11.997429 10.608355 9.886409 10.750669 12.120617 23 H 11.220650 9.863048 8.943218 9.614128 10.999119 24 H 8.939675 7.621529 6.609545 7.206234 8.584602 25 H 6.200515 4.838321 4.190014 5.216745 6.496958 26 H 7.072193 5.835730 4.663870 5.093155 6.468871 27 H 5.151074 4.145944 2.772239 2.783026 4.128830 28 H 4.006805 2.615691 2.160703 3.456340 4.595915 29 H 2.150701 1.087728 2.156266 3.398544 3.868544 30 H 1.086884 2.150529 3.421717 3.876262 3.400860 6 7 8 9 10 6 C 0.000000 7 H 1.086564 0.000000 8 H 2.157736 2.488697 0.000000 9 H 3.399556 4.293712 2.457950 0.000000 10 C 4.288168 5.374672 4.674206 2.770019 0.000000 11 C 5.241594 6.311653 5.120523 2.794781 1.352757 12 C 6.660919 7.738686 6.557005 4.176790 2.501627 13 C 7.343840 8.428282 7.506004 5.215697 3.079896 14 C 8.801729 9.886482 8.941716 6.607079 4.528732 15 C 9.667231 10.751483 9.613651 7.205097 5.402760 16 C 11.035756 12.121332 10.998701 8.583582 6.757969 17 C 11.617513 12.701640 11.743309 9.371453 7.343791 18 C 10.925765 11.996799 11.218701 8.936855 6.740357 19 C 9.538191 10.607734 9.860879 7.618337 5.376441 20 H 9.120115 10.164785 9.602435 7.494368 5.155832 21 H 11.555930 12.610093 11.957305 9.740862 7.476058 22 H 12.701586 13.785468 12.823314 10.442958 8.428191 23 H 11.744399 12.824322 11.591444 9.161198 7.507548 24 H 9.373250 10.444609 9.161664 6.744666 5.218352 25 H 6.925251 7.994082 7.328140 5.213183 2.831452 26 H 7.349398 8.406098 7.003128 4.576289 3.393885 27 H 5.150448 6.165447 4.600069 2.172752 2.106771 28 H 4.823734 5.888821 5.557148 3.829431 1.089733 29 H 3.399791 4.298713 4.955509 4.304132 2.661621 30 H 2.157138 2.490638 4.301874 4.962128 4.622843 11 12 13 14 15 11 C 0.000000 12 C 1.455280 0.000000 13 C 2.501495 1.352788 0.000000 14 C 3.879946 2.523556 1.463728 0.000000 15 C 4.517827 3.065856 2.530619 1.409596 0.000000 16 C 5.905131 4.451851 3.797955 2.437042 1.391049 17 C 6.661530 5.242487 4.288269 2.825419 2.421612 18 C 6.259013 4.953479 3.764202 2.442283 2.789231 19 C 4.966682 3.751784 2.472463 1.408197 2.411834 20 H 4.990937 4.006957 2.661245 2.156293 3.398423 21 H 7.116046 5.882755 4.622642 3.421773 3.876100 22 H 7.739376 6.312620 5.374767 3.911976 3.405716 23 H 6.558210 5.121451 4.674410 3.417025 2.146715 24 H 4.178400 2.795782 2.770522 2.165303 1.086034 25 H 2.726779 2.097711 1.089747 2.160406 3.456416 26 H 2.157040 1.089342 2.107164 2.773420 2.784535 27 H 1.089316 2.157222 3.393969 4.664401 5.094267 28 H 2.097749 2.727157 2.831815 4.190154 5.218512 29 H 4.006903 4.991761 5.158270 6.472416 7.522247 30 H 5.882239 7.116264 7.477851 8.854699 9.866950 16 17 18 19 20 16 C 0.000000 17 C 1.398524 0.000000 18 C 2.412445 1.395570 0.000000 19 C 2.780821 2.416294 1.393174 0.000000 20 H 3.868546 3.399859 2.150717 1.087727 0.000000 21 H 3.400758 2.157099 1.086892 2.150533 2.471299 22 H 2.160484 1.086560 2.158768 3.402740 4.298730 23 H 1.086987 2.157764 3.399066 3.867781 4.955506 24 H 2.142396 3.399345 3.875035 3.402113 4.304061 25 H 4.595795 4.823190 4.005808 2.614644 2.338456 26 H 4.130830 5.152726 5.153131 4.147577 4.635017 27 H 6.470369 7.350897 7.073267 5.836391 5.936969 28 H 6.498153 6.924863 6.198640 4.836369 4.500351 29 H 8.772435 9.121586 8.290654 6.951401 6.431108 30 H 11.160096 11.557186 10.721984 9.365839 8.806844 21 22 23 24 25 21 H 0.000000 22 H 2.490527 0.000000 23 H 4.301849 2.488872 0.000000 24 H 4.961896 4.293545 2.457613 0.000000 25 H 4.669441 5.888206 5.557127 3.830099 0.000000 26 H 6.169814 6.167892 4.601795 2.173617 3.061947 27 H 7.972928 8.407793 7.004649 4.577539 3.739953 28 H 6.849169 7.993544 7.330033 5.216665 2.318393 29 H 8.806709 10.166009 9.605291 7.498359 4.503982 30 H 11.219329 12.611159 11.959653 9.744087 6.852030 26 27 28 29 30 26 H 0.000000 27 H 2.407926 0.000000 28 H 3.740156 3.061686 0.000000 29 H 5.936640 4.633630 2.339974 0.000000 30 H 7.971845 6.167663 4.670639 2.471263 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3096051 0.1528525 0.1456839 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1566547309 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000983 0.001582 0.000002 Rot= 1.000000 -0.000082 0.000006 0.000020 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111234413 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000336 0.000001803 0.000003004 2 6 -0.000001095 0.000000991 -0.000002827 3 6 0.000018084 0.000000470 -0.000017624 4 6 -0.000010724 0.000003646 0.000012736 5 6 -0.000005480 -0.000000614 -0.000010148 6 6 0.000006327 -0.000003214 0.000001176 7 1 -0.000001992 -0.000000177 0.000000083 8 1 0.000000660 -0.000000070 0.000001212 9 1 -0.000001304 0.000002050 -0.000003349 10 6 -0.000089619 -0.000409463 0.000050835 11 6 0.000084343 0.000851540 -0.000073018 12 6 0.000087120 -0.000852260 0.000082798 13 6 -0.000084022 0.000413304 -0.000048793 14 6 -0.000015933 -0.000016265 0.000019085 15 6 0.000007245 0.000009647 0.000009282 16 6 0.000001665 0.000003028 -0.000010115 17 6 -0.000008847 -0.000002823 -0.000004095 18 6 0.000001448 -0.000000974 0.000011128 19 6 0.000016293 0.000004094 -0.000012201 20 1 -0.000000768 -0.000000743 0.000001654 21 1 0.000000243 -0.000000473 -0.000001143 22 1 0.000001405 0.000001355 0.000000076 23 1 -0.000000231 0.000001473 0.000001542 24 1 0.000004106 -0.000004665 -0.000002441 25 1 -0.000002544 0.000012868 -0.000013333 26 1 -0.000002686 0.000008143 -0.000000506 27 1 0.000000741 -0.000008116 -0.000000869 28 1 -0.000003046 -0.000012810 0.000005914 29 1 -0.000000757 -0.000001129 0.000000854 30 1 -0.000000295 -0.000000617 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852260 RMS 0.000143011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000434402 RMS 0.000051591 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 9.4145D-01 1.9565D-01 Trust test= 1.00D+00 RLast= 6.52D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00208 0.01403 0.01765 0.01798 Eigenvalues --- 0.01955 0.02003 0.02016 0.02055 0.02062 Eigenvalues --- 0.02067 0.02087 0.02097 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02155 0.02165 0.02167 Eigenvalues --- 0.02172 0.02233 0.02323 0.02385 0.02675 Eigenvalues --- 0.02737 0.14405 0.15339 0.15793 0.15922 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16031 0.16075 0.16176 Eigenvalues --- 0.19722 0.21188 0.21863 0.21969 0.22005 Eigenvalues --- 0.22043 0.22463 0.22679 0.23237 0.23649 Eigenvalues --- 0.26825 0.27368 0.34775 0.34872 0.35019 Eigenvalues --- 0.35066 0.35072 0.35121 0.35155 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35304 Eigenvalues --- 0.35418 0.36575 0.37579 0.39756 0.41219 Eigenvalues --- 0.41322 0.42201 0.42362 0.44733 0.45091 Eigenvalues --- 0.45161 0.45303 0.45878 0.46409 0.47033 Eigenvalues --- 0.47088 0.54650 0.557881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.32784218D-08 EMin= 1.93032959D-03 Quartic linear search produced a step of 0.00304. Iteration 1 RMS(Cart)= 0.00047000 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00000 0.00000 0.00000 0.00000 2.63273 R2 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66101 0.00000 0.00000 0.00001 0.00000 2.66101 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66389 -0.00001 0.00000 -0.00003 -0.00003 2.66386 R7 2.76610 0.00002 0.00000 0.00004 0.00004 2.76615 R8 2.62863 0.00001 0.00000 0.00001 0.00001 2.62865 R9 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R10 2.64292 -0.00001 0.00000 -0.00001 -0.00001 2.64290 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.55634 -0.00002 0.00000 -0.00004 -0.00004 2.55630 R14 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R15 2.75008 0.00001 0.00000 0.00007 0.00007 2.75016 R16 2.05851 0.00000 0.00000 0.00001 0.00001 2.05852 R17 2.55640 -0.00002 0.00000 -0.00005 -0.00005 2.55635 R18 2.05856 0.00000 0.00000 -0.00001 0.00000 2.05855 R19 2.76605 0.00001 0.00000 0.00004 0.00004 2.76609 R20 2.05932 0.00001 0.00000 0.00001 0.00001 2.05933 R21 2.66375 0.00001 0.00000 0.00001 0.00001 2.66376 R22 2.66111 -0.00001 0.00000 -0.00003 -0.00004 2.66107 R23 2.62870 -0.00001 0.00000 -0.00001 -0.00001 2.62869 R24 2.05231 0.00000 0.00000 0.00001 0.00001 2.05232 R25 2.64283 0.00001 0.00000 0.00001 0.00001 2.64283 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63725 -0.00001 0.00000 -0.00001 -0.00001 2.63724 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63272 0.00000 0.00000 0.00001 0.00001 2.63273 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A2 2.08993 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A4 2.11778 0.00000 0.00000 0.00000 0.00000 2.11779 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08908 A6 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A7 2.05484 0.00000 0.00000 -0.00001 -0.00001 2.05484 A8 2.07420 0.00000 0.00000 -0.00002 -0.00002 2.07418 A9 2.15414 0.00001 0.00000 0.00003 0.00003 2.15417 A10 2.11090 0.00000 0.00000 0.00001 0.00001 2.11090 A11 2.09099 0.00000 0.00000 0.00001 0.00001 2.09100 A12 2.08122 0.00000 0.00000 -0.00002 -0.00002 2.08120 A13 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A14 2.08677 0.00000 0.00000 -0.00001 -0.00001 2.08676 A15 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A16 2.08406 0.00000 0.00000 0.00000 0.00000 2.08405 A17 2.10041 0.00000 0.00000 -0.00001 -0.00001 2.10041 A18 2.09870 0.00000 0.00000 0.00001 0.00001 2.09871 A19 2.21996 0.00000 0.00000 0.00004 0.00004 2.22000 A20 2.00377 0.00000 0.00000 0.00000 0.00001 2.00378 A21 2.05908 -0.00001 -0.00001 -0.00004 -0.00004 2.05904 A22 2.19788 -0.00003 -0.00001 -0.00017 -0.00018 2.19770 A23 2.07427 0.00003 0.00001 0.00008 0.00009 2.07436 A24 2.01035 0.00002 0.00001 0.00008 0.00009 2.01043 A25 2.19763 -0.00004 -0.00001 -0.00016 -0.00017 2.19746 A26 2.01004 0.00002 0.00001 0.00009 0.00010 2.01014 A27 2.07483 0.00003 0.00001 0.00007 0.00008 2.07491 A28 2.22052 0.00000 0.00000 0.00000 0.00000 2.22052 A29 2.05896 -0.00001 0.00000 -0.00006 -0.00006 2.05889 A30 2.00335 0.00001 0.00000 0.00007 0.00007 2.00342 A31 2.15461 0.00000 0.00000 -0.00003 -0.00003 2.15458 A32 2.07388 0.00000 0.00000 0.00000 0.00001 2.07389 A33 2.05469 0.00000 0.00000 0.00002 0.00002 2.05472 A34 2.11108 0.00000 0.00000 -0.00002 -0.00002 2.11105 A35 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A36 2.08094 0.00000 0.00000 0.00003 0.00003 2.08096 A37 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A38 2.08669 0.00000 0.00000 0.00001 0.00001 2.08670 A39 2.09377 0.00000 0.00000 -0.00001 -0.00001 2.09376 A40 2.08397 0.00000 0.00000 0.00001 0.00001 2.08399 A41 2.09882 0.00000 0.00000 -0.00001 -0.00001 2.09881 A42 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A43 2.09607 0.00000 0.00000 -0.00002 -0.00002 2.09606 A44 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 A45 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A46 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A47 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 A48 2.08911 0.00000 0.00000 -0.00001 -0.00001 2.08910 D1 0.00252 0.00000 0.00000 0.00005 0.00005 0.00257 D2 3.13864 0.00000 0.00000 0.00005 0.00005 3.13868 D3 -3.13927 0.00000 0.00000 0.00002 0.00002 -3.13926 D4 -0.00316 0.00000 0.00000 0.00002 0.00002 -0.00315 D5 0.00419 0.00000 0.00000 -0.00004 -0.00004 0.00415 D6 3.13964 0.00000 0.00000 -0.00003 -0.00003 3.13960 D7 -3.13719 0.00000 0.00000 -0.00001 -0.00001 -3.13720 D8 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D9 -0.01098 0.00000 0.00000 -0.00001 -0.00001 -0.01099 D10 3.13245 0.00000 0.00000 -0.00001 -0.00002 3.13244 D11 3.13605 0.00000 0.00000 -0.00001 -0.00001 3.13604 D12 -0.00370 0.00000 0.00000 -0.00001 -0.00002 -0.00372 D13 0.01303 0.00000 0.00000 -0.00003 -0.00003 0.01301 D14 -3.11524 0.00000 0.00000 -0.00004 -0.00004 -3.11528 D15 -3.13049 0.00000 0.00000 -0.00003 -0.00003 -3.13051 D16 0.02442 0.00000 0.00000 -0.00004 -0.00004 0.02438 D17 -2.98126 0.00000 0.00002 0.00002 0.00004 -2.98122 D18 0.13029 0.00000 0.00001 0.00009 0.00011 0.13039 D19 0.16228 0.00000 0.00001 0.00002 0.00004 0.16232 D20 -3.00936 0.00000 0.00001 0.00009 0.00010 -3.00925 D21 -0.00671 0.00000 0.00000 0.00004 0.00004 -0.00667 D22 -3.14048 0.00000 0.00000 0.00001 0.00001 -3.14047 D23 3.12164 0.00000 0.00000 0.00005 0.00005 3.12169 D24 -0.01213 0.00000 0.00000 0.00003 0.00003 -0.01210 D25 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D26 -3.13757 0.00000 0.00000 -0.00001 -0.00001 -3.13758 D27 3.13162 0.00000 0.00000 0.00002 0.00002 3.13164 D28 -0.00383 0.00000 0.00000 0.00002 0.00002 -0.00381 D29 -3.11524 0.00010 0.00004 -0.00048 -0.00044 -3.11568 D30 0.06824 -0.00012 -0.00002 -0.00031 -0.00034 0.06790 D31 0.05724 0.00010 0.00004 -0.00055 -0.00051 0.05673 D32 -3.04247 -0.00012 -0.00002 -0.00038 -0.00040 -3.04288 D33 0.43982 -0.00043 0.00000 0.00000 0.00000 0.43982 D34 -2.74214 -0.00022 0.00007 -0.00001 0.00005 -2.74208 D35 -2.74231 -0.00022 0.00006 -0.00017 -0.00010 -2.74241 D36 0.35892 -0.00001 0.00013 -0.00018 -0.00005 0.35887 D37 -3.11528 0.00010 0.00005 -0.00024 -0.00020 -3.11547 D38 0.05672 0.00010 0.00005 -0.00044 -0.00040 0.05632 D39 0.06804 -0.00012 -0.00002 -0.00023 -0.00025 0.06779 D40 -3.04315 -0.00012 -0.00002 -0.00043 -0.00045 -3.04360 D41 0.15814 0.00000 0.00002 0.00009 0.00011 0.15825 D42 -2.98597 0.00000 0.00002 0.00000 0.00002 -2.98595 D43 -3.01302 0.00000 0.00002 0.00028 0.00030 -3.01272 D44 0.12605 0.00000 0.00002 0.00019 0.00021 0.12627 D45 -3.13116 0.00000 0.00000 -0.00021 -0.00021 -3.13137 D46 0.02399 0.00000 0.00000 -0.00026 -0.00026 0.02373 D47 0.01292 0.00000 0.00000 -0.00012 -0.00012 0.01281 D48 -3.11512 0.00000 0.00000 -0.00017 -0.00017 -3.11529 D49 3.13327 0.00000 0.00000 0.00013 0.00013 3.13339 D50 -0.00340 0.00000 0.00000 0.00011 0.00011 -0.00329 D51 -0.01070 0.00000 0.00000 0.00004 0.00004 -0.01066 D52 3.13582 0.00000 0.00000 0.00002 0.00002 3.13584 D53 -0.00685 0.00000 0.00000 0.00009 0.00009 -0.00677 D54 -3.14062 0.00000 0.00000 0.00006 0.00006 -3.14056 D55 3.12126 0.00000 0.00000 0.00014 0.00014 3.12140 D56 -0.01250 0.00000 0.00000 0.00011 0.00011 -0.01239 D57 -0.00188 0.00000 0.00000 0.00002 0.00002 -0.00186 D58 -3.13745 0.00000 0.00000 -0.00002 -0.00002 -3.13747 D59 3.13185 0.00000 0.00000 0.00005 0.00005 3.13190 D60 -0.00372 0.00000 0.00000 0.00002 0.00002 -0.00370 D61 0.00412 0.00000 0.00000 -0.00009 -0.00009 0.00403 D62 -3.13730 0.00000 0.00000 -0.00004 -0.00004 -3.13733 D63 3.13968 0.00000 0.00000 -0.00006 -0.00006 3.13963 D64 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D65 0.00233 0.00000 0.00000 0.00006 0.00006 0.00240 D66 3.13896 0.00000 0.00000 0.00008 0.00008 3.13904 D67 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D68 -0.00281 0.00000 0.00000 0.00003 0.00003 -0.00278 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-3.270113D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4638 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3528 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4553 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0893 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3528 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0893 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4637 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4096 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4082 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0909 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7444 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1647 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3401 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6951 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7338 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8429 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4232 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9455 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8051 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2451 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4781 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.563 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9574 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4076 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3449 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2466 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.1944 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8077 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.9768 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.9293 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.847 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.1843 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.915 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.1668 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.8791 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2263 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.9696 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7837 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4498 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8247 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7253 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9558 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8108 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2288 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4756 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5586 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9643 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.403 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2535 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3427 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0962 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1591 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7447 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.34 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9622 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1446 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8306 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8671 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1811 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2402 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8881 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.748 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.1002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6291 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4762 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6827 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2121 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7468 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4903 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3636 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.3992 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.8135 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.465 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.2981 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.4233 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3844 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9363 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.857 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.6949 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1214 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7696 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4288 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2194 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.49 -DE/DX = 0.0001 ! ! D30 D(3,10,11,27) 3.9098 -DE/DX = -0.0001 ! ! D31 D(28,10,11,12) 3.2794 -DE/DX = 0.0001 ! ! D32 D(28,10,11,27) -174.3208 -DE/DX = -0.0001 ! ! D33 D(10,11,12,13) 25.2001 -DE/DX = -0.0004 ! ! D34 D(10,11,12,26) -157.1128 -DE/DX = -0.0002 ! ! D35 D(27,11,12,13) -157.1226 -DE/DX = -0.0002 ! ! D36 D(27,11,12,26) 20.5645 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.4922 -DE/DX = 0.0001 ! ! D38 D(11,12,13,25) 3.2497 -DE/DX = 0.0001 ! ! D39 D(26,12,13,14) 3.8986 -DE/DX = -0.0001 ! ! D40 D(26,12,13,25) -174.3596 -DE/DX = -0.0001 ! ! D41 D(12,13,14,15) 9.0609 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -171.0833 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.6336 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.2223 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4023 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.3742 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7404 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4831 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.5229 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1947 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.613 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6694 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3927 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9441 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8352 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7162 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1077 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7627 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4419 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2131 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.236 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7539 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8907 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0991 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1337 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8493 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8764 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01315206 RMS(Int)= 0.00369408 Iteration 2 RMS(Cart)= 0.00015425 RMS(Int)= 0.00369373 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00369373 Iteration 1 RMS(Cart)= 0.00671271 RMS(Int)= 0.00187627 Iteration 2 RMS(Cart)= 0.00341824 RMS(Int)= 0.00209760 Iteration 3 RMS(Cart)= 0.00173819 RMS(Int)= 0.00234958 Iteration 4 RMS(Cart)= 0.00088324 RMS(Int)= 0.00250268 Iteration 5 RMS(Cart)= 0.00044863 RMS(Int)= 0.00258561 Iteration 6 RMS(Cart)= 0.00022784 RMS(Int)= 0.00262892 Iteration 7 RMS(Cart)= 0.00011569 RMS(Int)= 0.00265121 Iteration 8 RMS(Cart)= 0.00005875 RMS(Int)= 0.00266259 Iteration 9 RMS(Cart)= 0.00002983 RMS(Int)= 0.00266839 Iteration 10 RMS(Cart)= 0.00001515 RMS(Int)= 0.00267134 Iteration 11 RMS(Cart)= 0.00000769 RMS(Int)= 0.00267284 Iteration 12 RMS(Cart)= 0.00000390 RMS(Int)= 0.00267360 Iteration 13 RMS(Cart)= 0.00000198 RMS(Int)= 0.00267399 Iteration 14 RMS(Cart)= 0.00000101 RMS(Int)= 0.00267418 Iteration 15 RMS(Cart)= 0.00000051 RMS(Int)= 0.00267428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078322 0.487554 0.018156 2 6 0 0.099884 0.541312 1.410130 3 6 0 1.212176 0.085410 2.143544 4 6 0 2.302367 -0.441872 1.421987 5 6 0 2.282357 -0.493537 0.032070 6 6 0 1.171583 -0.028372 -0.679155 7 1 0 1.158411 -0.073949 -1.764683 8 1 0 3.134934 -0.905725 -0.501601 9 1 0 3.167455 -0.825738 1.954815 10 6 0 1.181139 0.178254 3.604050 11 6 0 2.205377 -0.043201 4.459520 12 6 0 2.139561 0.046110 5.910620 13 6 0 1.042857 -0.179209 6.669886 14 6 0 0.940413 -0.086541 8.127103 15 6 0 1.959953 0.440200 8.945715 16 6 0 1.812364 0.492497 10.327919 17 6 0 0.640546 0.028571 10.934182 18 6 0 -0.384270 -0.487023 10.139460 19 6 0 -0.234855 -0.541544 8.755389 20 1 0 -1.036794 -0.946876 8.142373 21 1 0 -1.301807 -0.847284 10.597397 22 1 0 0.527555 0.074675 12.013867 23 1 0 2.612691 0.904224 10.937461 24 1 0 2.870601 0.823401 8.494723 25 1 0 0.127885 -0.490591 6.166425 26 1 0 3.087484 0.252548 6.406091 27 1 0 3.194824 -0.245831 4.051404 28 1 0 0.223295 0.486671 4.022349 29 1 0 -0.754636 0.947212 1.947005 30 1 0 -0.792993 0.848657 -0.522001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393179 0.000000 3 C 2.442257 1.408167 0.000000 4 C 2.789436 2.411996 1.409677 0.000000 5 C 2.412572 2.780854 2.436963 1.391021 0.000000 6 C 1.395580 2.416235 2.825283 2.421664 1.398585 7 H 2.158795 3.402715 3.911844 3.405711 2.160470 8 H 3.399155 3.867837 3.417037 2.146746 1.087011 9 H 3.875323 3.402278 2.165393 1.086110 2.142592 10 C 3.764374 2.472692 1.463783 2.530436 3.797765 11 C 4.952956 3.751470 2.523239 3.065118 4.450959 12 C 6.258172 4.965875 3.879749 4.518015 5.904995 13 C 6.754289 5.391974 4.537231 5.403314 6.759864 14 C 8.174828 6.798413 5.992195 6.851260 8.215596 15 C 9.123820 7.762417 6.852341 7.582993 8.968214 16 C 10.454575 9.080855 8.216443 8.968209 10.353630 17 C 10.940127 9.553155 8.809387 9.667720 11.037399 18 C 10.178634 8.803015 8.173799 9.122192 10.453242 19 C 8.803202 7.432191 6.797313 7.760555 9.079370 20 H 8.324901 6.987834 6.489177 7.521210 8.774924 21 H 10.752064 9.396744 8.868915 9.866234 11.162325 22 H 12.011219 10.622612 9.894044 10.751963 12.122939 23 H 11.217302 9.859814 8.942309 9.615224 10.999564 24 H 8.930946 7.612352 6.605489 7.207454 8.584687 25 H 6.225789 4.867027 4.206072 5.219238 6.501698 26 H 7.065125 5.828273 4.659831 5.093124 6.467844 27 H 5.149517 4.144221 2.771379 2.783656 4.129043 28 H 4.006817 2.615704 2.160742 3.456388 4.595962 29 H 2.150712 1.087747 2.156311 3.398598 3.868599 30 H 1.086902 2.150540 3.421751 3.876314 3.400921 6 7 8 9 10 6 C 0.000000 7 H 1.086564 0.000000 8 H 2.157782 2.488749 0.000000 9 H 3.399573 4.293729 2.457933 0.000000 10 C 4.288197 5.374702 4.674259 2.770095 0.000000 11 C 5.241654 6.311718 5.120620 2.794907 1.352750 12 C 6.660906 7.738692 6.558456 4.179125 2.501260 13 C 7.351716 8.436017 7.505654 5.211892 3.089701 14 C 8.809484 9.894196 8.941003 6.603278 4.537188 15 C 9.668465 10.752648 9.614774 7.206479 5.404494 16 C 11.038007 12.123512 10.999215 8.583874 6.760740 17 C 11.625611 12.709833 11.741891 9.367184 7.351563 18 C 10.939537 12.010791 11.215716 8.928487 6.753124 19 C 9.552594 10.622230 9.857991 7.609487 5.390681 20 H 9.140018 10.184826 9.598088 7.481728 5.175086 21 H 11.573630 12.628212 11.953068 9.729799 7.491572 22 H 12.709769 13.793786 12.821722 10.438599 8.435812 23 H 11.742756 12.822489 11.593136 9.164522 7.507017 24 H 9.368683 10.439935 9.164802 6.751161 5.214324 25 H 6.940096 8.008624 7.326477 5.204707 2.849994 26 H 7.345087 8.401754 7.004289 4.580715 3.389853 27 H 5.149658 6.164689 4.600968 2.175483 2.105920 28 H 4.823761 5.888844 5.557206 3.829516 1.089753 29 H 3.399824 4.298738 4.955583 4.304208 2.661639 30 H 2.157183 2.490671 4.301963 4.962194 4.622871 11 12 13 14 15 11 C 0.000000 12 C 1.455336 0.000000 13 C 2.501134 1.352779 0.000000 14 C 3.879843 2.523559 1.463750 0.000000 15 C 4.518834 3.065838 2.530638 1.409625 0.000000 16 C 5.905890 4.451836 3.797965 2.437042 1.391045 17 C 6.661463 5.242473 4.288268 2.825395 2.421626 18 C 6.258192 4.953487 3.764224 2.442283 2.789292 19 C 4.965639 3.751786 2.472480 1.408199 2.411893 20 H 4.989159 4.006990 2.661292 2.156329 3.398504 21 H 7.114803 5.882775 4.622674 3.421788 3.876177 22 H 7.739325 6.312607 5.374768 3.911953 3.405720 23 H 6.559516 5.121459 4.674442 3.417051 2.146728 24 H 4.180477 2.795745 2.770543 2.165356 1.086056 25 H 2.725740 2.097695 1.089773 2.160490 3.456486 26 H 2.157480 1.089343 2.106301 2.772505 2.785001 27 H 1.089322 2.157660 3.389963 4.660372 5.094097 28 H 2.097744 2.726121 2.850356 4.206166 5.220888 29 H 4.006910 4.989850 5.177394 6.491182 7.523828 30 H 5.882277 7.114954 7.493337 8.870530 9.868293 16 17 18 19 20 16 C 0.000000 17 C 1.398549 0.000000 18 C 2.412504 1.395588 0.000000 19 C 2.780863 2.416297 1.393179 0.000000 20 H 3.868606 3.399877 2.150723 1.087745 0.000000 21 H 3.400838 2.157147 1.086908 2.150548 2.471294 22 H 2.160494 1.086561 2.158780 3.402745 4.298747 23 H 1.087007 2.157808 3.399139 3.867842 4.955586 24 H 2.142422 3.399391 3.875120 3.402188 4.304157 25 H 4.595864 4.823261 4.005910 2.614749 2.338598 26 H 4.130889 5.151823 5.151513 4.145808 4.632814 27 H 6.469232 7.346582 7.066294 5.829033 5.927401 28 H 6.502721 6.939552 6.223845 4.865058 4.540646 29 H 8.777014 9.141104 8.325293 6.988610 6.484579 30 H 11.164027 11.574614 10.752574 9.397561 8.851822 21 22 23 24 25 21 H 0.000000 22 H 2.490575 0.000000 23 H 4.301944 2.488894 0.000000 24 H 4.961998 4.293581 2.457646 0.000000 25 H 4.669556 5.888280 5.557208 3.830149 0.000000 26 H 6.167865 6.167012 4.602546 2.176074 3.060870 27 H 7.964387 8.403444 7.005661 4.581644 3.733542 28 H 6.880161 8.007913 7.328188 5.208046 2.358221 29 H 8.851491 10.185630 9.600471 7.485338 4.544186 30 H 11.259490 12.628970 11.954959 9.732619 6.883070 26 27 28 29 30 26 H 0.000000 27 H 2.409243 0.000000 28 H 3.733714 3.060618 0.000000 29 H 5.926879 4.631423 2.339979 0.000000 30 H 7.963160 6.165762 4.670653 2.471270 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3160320 0.1524533 0.1456003 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.9448362089 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000706 0.001890 -0.000032 Rot= 1.000000 -0.000098 0.000000 0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111119499 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029833 0.000005392 -0.000026433 2 6 0.000030699 -0.000001610 0.000055705 3 6 -0.000010145 -0.000170987 -0.000177243 4 6 -0.000042167 0.000031198 0.000048863 5 6 -0.000008804 0.000011364 -0.000039830 6 6 0.000001698 -0.000002950 0.000026917 7 1 -0.000002145 -0.000001644 0.000000147 8 1 -0.000010915 0.000005282 0.000003290 9 1 -0.000016515 -0.000009492 0.000005077 10 6 -0.000360679 -0.000950914 0.000358912 11 6 0.000378362 0.003557021 -0.000411863 12 6 0.000363265 -0.003557022 0.000453359 13 6 -0.000321761 0.000952156 -0.000384665 14 6 -0.000051470 0.000158399 0.000160190 15 6 -0.000024414 -0.000018164 -0.000037821 16 6 -0.000016266 -0.000010052 0.000025180 17 6 -0.000002900 0.000003765 -0.000020203 18 6 0.000025216 -0.000009681 0.000037041 19 6 0.000053795 0.000004586 -0.000055515 20 1 0.000007197 0.000010399 0.000005468 21 1 0.000010810 0.000005560 -0.000004731 22 1 0.000000850 0.000002767 -0.000000067 23 1 -0.000010715 -0.000003806 -0.000003581 24 1 -0.000008057 0.000009208 -0.000007458 25 1 -0.000006620 0.000101442 -0.000163192 26 1 -0.000007046 0.000623024 -0.000082588 27 1 -0.000007030 -0.000630918 0.000083157 28 1 -0.000013415 -0.000094193 0.000149830 29 1 0.000009206 -0.000013894 -0.000001997 30 1 0.000010132 -0.000006237 0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557022 RMS 0.000570438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001373074 RMS 0.000201492 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.00208 0.01404 0.01765 0.01798 Eigenvalues --- 0.01955 0.02003 0.02016 0.02060 0.02063 Eigenvalues --- 0.02068 0.02087 0.02097 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02155 0.02165 0.02167 Eigenvalues --- 0.02172 0.02233 0.02323 0.02386 0.02675 Eigenvalues --- 0.02737 0.14400 0.15333 0.15792 0.15920 Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16029 0.16072 0.16173 Eigenvalues --- 0.19724 0.21190 0.21864 0.21969 0.22005 Eigenvalues --- 0.22043 0.22464 0.22679 0.23237 0.23649 Eigenvalues --- 0.26825 0.27368 0.34775 0.34872 0.35019 Eigenvalues --- 0.35066 0.35072 0.35121 0.35155 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35304 Eigenvalues --- 0.35418 0.36575 0.37579 0.39756 0.41219 Eigenvalues --- 0.41322 0.42202 0.42362 0.44733 0.45091 Eigenvalues --- 0.45161 0.45303 0.45878 0.46409 0.47033 Eigenvalues --- 0.47088 0.54650 0.557881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.97086692D-05 EMin= 1.93059732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02012056 RMS(Int)= 0.00008564 Iteration 2 RMS(Cart)= 0.00024653 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001172 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00001 0.00000 0.00008 0.00008 2.63280 R2 2.63726 -0.00003 0.00000 -0.00007 -0.00007 2.63720 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R4 2.66105 -0.00006 0.00000 -0.00025 -0.00025 2.66080 R5 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 R6 2.66390 -0.00007 0.00000 -0.00030 -0.00030 2.66360 R7 2.76615 0.00011 0.00000 0.00054 0.00054 2.76669 R8 2.62865 0.00002 0.00000 0.00009 0.00009 2.62874 R9 2.05245 -0.00001 0.00000 -0.00005 -0.00005 2.05240 R10 2.64294 -0.00004 0.00000 -0.00009 -0.00009 2.64285 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R13 2.55633 -0.00016 0.00000 -0.00047 -0.00047 2.55586 R14 2.05933 0.00004 0.00000 0.00000 0.00000 2.05934 R15 2.75019 -0.00019 0.00000 0.00054 0.00054 2.75073 R16 2.05852 0.00008 0.00000 0.00032 0.00032 2.05884 R17 2.55638 -0.00017 0.00000 -0.00049 -0.00049 2.55589 R18 2.05856 0.00007 0.00000 0.00030 0.00030 2.05886 R19 2.76609 0.00011 0.00000 0.00052 0.00052 2.76661 R20 2.05937 0.00005 0.00000 0.00001 0.00001 2.05938 R21 2.66381 -0.00005 0.00000 -0.00025 -0.00025 2.66356 R22 2.66111 -0.00007 0.00000 -0.00026 -0.00026 2.66085 R23 2.62869 0.00001 0.00000 0.00011 0.00011 2.62881 R24 2.05235 0.00000 0.00000 0.00003 0.00003 2.05238 R25 2.64287 -0.00003 0.00000 -0.00011 -0.00011 2.64276 R26 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R27 2.63728 -0.00003 0.00000 -0.00001 -0.00001 2.63727 R28 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R29 2.63273 0.00002 0.00000 0.00006 0.00006 2.63279 R30 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R31 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 A1 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A2 2.08993 0.00000 0.00000 0.00003 0.00003 2.08996 A3 2.09728 0.00000 0.00000 -0.00002 -0.00002 2.09726 A4 2.11778 -0.00001 0.00000 -0.00013 -0.00013 2.11764 A5 2.08907 0.00001 0.00000 0.00010 0.00010 2.08916 A6 2.07633 0.00000 0.00000 0.00004 0.00004 2.07636 A7 2.05486 0.00001 0.00000 0.00019 0.00019 2.05505 A8 2.07417 -0.00001 0.00000 0.00014 0.00014 2.07430 A9 2.15416 -0.00001 0.00000 -0.00033 -0.00033 2.15383 A10 2.11090 0.00001 0.00000 -0.00001 -0.00001 2.11089 A11 2.09102 -0.00001 0.00000 -0.00017 -0.00017 2.09085 A12 2.08119 0.00001 0.00000 0.00017 0.00017 2.08137 A13 2.10273 -0.00001 0.00000 -0.00012 -0.00012 2.10261 A14 2.08675 0.00001 0.00000 0.00010 0.00010 2.08685 A15 2.09368 0.00000 0.00000 0.00002 0.00002 2.09370 A16 2.08407 -0.00001 0.00000 0.00007 0.00007 2.08413 A17 2.10040 0.00000 0.00000 -0.00005 -0.00005 2.10035 A18 2.09870 0.00000 0.00000 -0.00002 -0.00002 2.09868 A19 2.21998 0.00004 0.00000 0.00048 0.00048 2.22047 A20 2.00377 0.00012 0.00000 0.00123 0.00123 2.00501 A21 2.05906 -0.00016 0.00000 -0.00170 -0.00170 2.05735 A22 2.19724 -0.00059 0.00000 -0.00421 -0.00427 2.19297 A23 2.07288 0.00045 0.00000 0.00341 0.00335 2.07624 A24 2.01092 0.00020 0.00000 0.00201 0.00196 2.01288 A25 2.19700 -0.00059 0.00000 -0.00401 -0.00407 2.19293 A26 2.01063 0.00020 0.00000 0.00210 0.00204 2.01267 A27 2.07344 0.00045 0.00000 0.00314 0.00308 2.07651 A28 2.22050 0.00002 0.00000 0.00007 0.00007 2.22057 A29 2.05891 -0.00016 0.00000 -0.00157 -0.00157 2.05734 A30 2.00342 0.00014 0.00000 0.00151 0.00151 2.00493 A31 2.15457 -0.00002 0.00000 -0.00054 -0.00054 2.15402 A32 2.07388 0.00001 0.00000 0.00033 0.00033 2.07420 A33 2.05474 0.00001 0.00000 0.00022 0.00022 2.05496 A34 2.11105 0.00000 0.00000 -0.00004 -0.00004 2.11100 A35 2.09111 -0.00001 0.00000 -0.00017 -0.00017 2.09094 A36 2.08095 0.00001 0.00000 0.00020 0.00020 2.08116 A37 2.10269 0.00000 0.00000 -0.00009 -0.00009 2.10260 A38 2.08669 0.00000 0.00000 0.00006 0.00006 2.08675 A39 2.09378 0.00000 0.00000 0.00004 0.00004 2.09381 A40 2.08401 -0.00001 0.00000 0.00005 0.00005 2.08405 A41 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A42 2.10037 0.00001 0.00000 -0.00005 -0.00005 2.10032 A43 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A44 2.09720 0.00000 0.00000 -0.00004 -0.00004 2.09716 A45 2.08993 0.00000 0.00000 0.00003 0.00003 2.08997 A46 2.11777 0.00000 0.00000 -0.00014 -0.00014 2.11763 A47 2.07631 0.00000 0.00000 0.00007 0.00007 2.07638 A48 2.08909 0.00000 0.00000 0.00007 0.00007 2.08916 D1 0.00257 0.00000 0.00000 -0.00004 -0.00004 0.00253 D2 3.13868 0.00000 0.00000 -0.00011 -0.00011 3.13858 D3 -3.13926 0.00000 0.00000 -0.00003 -0.00003 -3.13929 D4 -0.00315 0.00000 0.00000 -0.00010 -0.00010 -0.00325 D5 0.00415 0.00000 0.00000 0.00015 0.00015 0.00431 D6 3.13960 0.00000 0.00000 0.00001 0.00001 3.13962 D7 -3.13720 0.00000 0.00000 0.00014 0.00014 -3.13706 D8 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 D9 -0.01099 0.00000 0.00000 -0.00020 -0.00020 -0.01120 D10 3.13244 -0.00002 0.00000 -0.00053 -0.00053 3.13190 D11 3.13604 0.00000 0.00000 -0.00013 -0.00013 3.13591 D12 -0.00372 -0.00001 0.00000 -0.00046 -0.00046 -0.00418 D13 0.01301 0.00000 0.00000 0.00034 0.00034 0.01334 D14 -3.11528 0.00000 0.00000 0.00057 0.00057 -3.11471 D15 -3.13051 0.00002 0.00000 0.00068 0.00068 -3.12983 D16 0.02438 0.00002 0.00000 0.00092 0.00092 0.02530 D17 -2.98122 -0.00003 0.00000 0.00333 0.00333 -2.97789 D18 0.13039 0.00007 0.00000 0.00378 0.00378 0.13417 D19 0.16232 -0.00005 0.00000 0.00298 0.00298 0.16530 D20 -3.00925 0.00005 0.00000 0.00343 0.00343 -3.00582 D21 -0.00667 0.00000 0.00000 -0.00023 -0.00023 -0.00690 D22 -3.14047 0.00000 0.00000 -0.00003 -0.00003 -3.14050 D23 3.12169 0.00000 0.00000 -0.00047 -0.00047 3.12123 D24 -0.01210 0.00000 0.00000 -0.00027 -0.00027 -0.01237 D25 -0.00212 0.00000 0.00000 -0.00002 -0.00002 -0.00214 D26 -3.13758 0.00000 0.00000 0.00012 0.00012 -3.13746 D27 3.13164 0.00000 0.00000 -0.00022 -0.00022 3.13142 D28 -0.00381 0.00000 0.00000 -0.00008 -0.00008 -0.00390 D29 -3.13161 0.00057 0.00000 0.01255 0.01255 -3.11906 D30 0.08383 -0.00042 0.00000 -0.00846 -0.00847 0.07537 D31 0.04080 0.00046 0.00000 0.01204 0.01205 0.05284 D32 -3.02694 -0.00053 0.00000 -0.00897 -0.00897 -3.03592 D33 0.50265 -0.00137 0.00000 0.00000 0.00000 0.50266 D34 -2.71015 -0.00040 0.00000 0.02066 0.02066 -2.68950 D35 -2.71049 -0.00041 0.00000 0.02042 0.02041 -2.69008 D36 0.35989 0.00056 0.00000 0.04108 0.04107 0.40095 D37 -3.13140 0.00058 0.00000 0.01381 0.01382 -3.11758 D38 0.04039 0.00046 0.00000 0.01313 0.01313 0.05352 D39 0.08372 -0.00041 0.00000 -0.00747 -0.00747 0.07625 D40 -3.02767 -0.00053 0.00000 -0.00815 -0.00816 -3.03583 D41 0.15825 -0.00004 0.00000 0.00693 0.00693 0.16519 D42 -2.98595 -0.00002 0.00000 0.00681 0.00681 -2.97914 D43 -3.01272 0.00007 0.00000 0.00756 0.00756 -3.00516 D44 0.12627 0.00008 0.00000 0.00743 0.00743 0.13370 D45 -3.13137 0.00001 0.00000 0.00007 0.00007 -3.13130 D46 0.02373 0.00002 0.00000 0.00058 0.00058 0.02430 D47 0.01281 0.00000 0.00000 0.00019 0.00019 0.01300 D48 -3.11529 0.00000 0.00000 0.00070 0.00070 -3.11458 D49 3.13339 -0.00001 0.00000 -0.00008 -0.00008 3.13332 D50 -0.00329 -0.00001 0.00000 -0.00003 -0.00003 -0.00332 D51 -0.01066 0.00000 0.00000 -0.00020 -0.00020 -0.01085 D52 3.13584 0.00000 0.00000 -0.00015 -0.00015 3.13569 D53 -0.00677 0.00000 0.00000 -0.00012 -0.00012 -0.00688 D54 -3.14056 0.00000 0.00000 0.00016 0.00016 -3.14040 D55 3.12140 0.00000 0.00000 -0.00063 -0.00063 3.12078 D56 -0.01239 0.00000 0.00000 -0.00035 -0.00035 -0.01274 D57 -0.00186 0.00000 0.00000 0.00004 0.00004 -0.00182 D58 -3.13747 0.00000 0.00000 0.00019 0.00019 -3.13728 D59 3.13190 0.00000 0.00000 -0.00023 -0.00023 3.13167 D60 -0.00370 0.00000 0.00000 -0.00009 -0.00009 -0.00379 D61 0.00403 0.00000 0.00000 -0.00005 -0.00005 0.00398 D62 -3.13733 0.00000 0.00000 0.00010 0.00010 -3.13724 D63 3.13963 0.00000 0.00000 -0.00019 -0.00019 3.13943 D64 -0.00173 0.00000 0.00000 -0.00005 -0.00005 -0.00178 D65 0.00240 0.00001 0.00000 0.00013 0.00013 0.00252 D66 3.13904 0.00000 0.00000 0.00008 0.00008 3.13913 D67 -3.13943 0.00000 0.00000 -0.00002 -0.00002 -3.13944 D68 -0.00278 0.00000 0.00000 -0.00006 -0.00006 -0.00284 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.060217 0.001800 NO RMS Displacement 0.020243 0.001200 NO Predicted change in Energy=-2.998174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075488 0.501191 0.030219 2 6 0 0.105924 0.557768 1.421957 3 6 0 1.216702 0.089581 2.149653 4 6 0 2.295748 -0.453117 1.423099 5 6 0 2.267039 -0.507505 0.033390 6 6 0 1.158067 -0.029900 -0.672284 7 1 0 1.137895 -0.077689 -1.757613 8 1 0 3.111116 -0.931679 -0.504346 9 1 0 3.158719 -0.847038 1.951950 10 6 0 1.196077 0.186529 3.610361 11 6 0 2.223151 -0.042252 4.460092 12 6 0 2.157191 0.038897 5.911953 13 6 0 1.057349 -0.190252 6.665041 14 6 0 0.944789 -0.091723 8.121405 15 6 0 1.952456 0.452937 8.942759 16 6 0 1.796436 0.510318 10.323895 17 6 0 0.627570 0.033787 10.925926 18 6 0 -0.385715 -0.499620 10.128194 19 6 0 -0.227791 -0.559186 8.745244 20 1 0 -1.020715 -0.978321 8.129827 21 1 0 -1.300912 -0.869742 10.582899 22 1 0 0.507762 0.084009 12.004695 23 1 0 2.587591 0.936089 10.935726 24 1 0 2.860077 0.846511 8.494569 25 1 0 0.148352 -0.509282 6.155571 26 1 0 3.100624 0.261129 6.409507 27 1 0 3.207899 -0.263590 4.049883 28 1 0 0.244345 0.504621 4.035318 29 1 0 -0.740171 0.975578 1.962975 30 1 0 -0.794387 0.871950 -0.505665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393220 0.000000 3 C 2.442088 1.408037 0.000000 4 C 2.789332 2.411891 1.409518 0.000000 5 C 2.412545 2.780889 2.436860 1.391069 0.000000 6 C 1.395545 2.416237 2.825074 2.421582 1.398535 7 H 2.158739 3.402710 3.911639 3.405657 2.160416 8 H 3.399105 3.867851 3.416941 2.146833 1.086991 9 H 3.875188 3.402047 2.165126 1.086083 2.142720 10 C 3.764592 2.472926 1.464067 2.530324 3.797811 11 C 4.952935 3.751392 2.523579 3.065520 4.451301 12 C 6.256357 4.963566 3.878400 4.517863 5.904924 13 C 6.742627 5.380955 4.526857 5.392652 6.748541 14 C 8.159321 6.782930 5.980688 6.842733 8.205925 15 C 9.108167 7.744878 6.842489 7.581825 8.966508 16 C 10.436548 9.061159 8.205568 8.966699 10.351422 17 C 10.919693 9.532686 8.796201 9.660415 11.028517 18 C 10.157925 8.783982 8.159167 9.108846 10.437539 19 C 8.784535 7.415490 6.783015 7.745535 9.062188 20 H 8.306280 6.973121 6.473711 7.500332 8.751188 21 H 10.730005 9.377625 8.853154 9.849441 11.142425 22 H 11.989537 10.600957 9.880511 10.745026 12.114335 23 H 11.199549 9.839391 8.932581 9.617960 11.002166 24 H 8.917310 7.595431 6.597847 7.212017 8.589331 25 H 6.208567 4.852577 4.188960 5.197187 6.478421 26 H 7.064304 5.825108 4.661003 5.101200 6.476151 27 H 5.153115 4.147635 2.774972 2.787102 4.132424 28 H 4.008659 2.617565 2.161821 3.456762 4.596860 29 H 2.150788 1.087724 2.156198 3.398446 3.868610 30 H 1.086883 2.150580 3.421592 3.876191 3.400853 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 2.157733 2.488690 0.000000 9 H 3.399548 4.293773 2.458215 0.000000 10 C 4.288279 5.374788 4.674247 2.769576 0.000000 11 C 5.241741 6.311806 5.121056 2.795308 1.352503 12 C 6.659967 7.737881 6.559031 4.179661 2.498572 13 C 7.339768 8.423792 7.494518 5.201957 3.080954 14 C 8.796492 9.880915 8.933201 6.598042 4.526598 15 C 9.659878 10.744442 9.618080 7.212241 5.392360 16 C 11.027933 12.113723 11.002661 8.589977 6.748097 17 C 11.610510 12.694291 11.736748 9.365618 7.339211 18 C 10.920358 11.990489 11.201134 8.918221 6.742033 19 C 9.533655 10.602215 9.840832 7.596062 5.380568 20 H 9.117223 10.160326 9.571999 7.459965 5.166877 21 H 11.551236 12.604102 11.933015 9.715046 7.481106 22 H 12.694159 13.777676 12.817379 10.438013 8.423131 23 H 11.735526 12.816015 11.603357 9.176817 7.493940 24 H 9.364621 10.436824 9.176353 6.764847 5.201919 25 H 6.918738 7.986486 7.301431 5.181391 2.839009 26 H 7.349149 8.406483 7.016001 4.593607 3.386456 27 H 5.153182 6.168184 4.603989 2.178108 2.107894 28 H 4.825155 5.890295 5.557867 3.828965 1.089754 29 H 3.399836 4.298754 4.955574 4.303881 2.661866 30 H 2.157121 2.490563 4.301864 4.962039 4.623139 11 12 13 14 15 11 C 0.000000 12 C 1.455622 0.000000 13 C 2.498559 1.352518 0.000000 14 C 3.878384 2.523620 1.464026 0.000000 15 C 4.518051 3.065800 2.530397 1.409493 0.000000 16 C 5.905218 4.451698 3.797929 2.436949 1.391105 17 C 6.660230 5.242107 4.288361 2.825193 2.421561 18 C 6.256416 4.953086 3.764514 2.442094 2.789205 19 C 4.963553 3.751451 2.472841 1.408063 2.411821 20 H 4.986566 4.006593 2.661767 2.156231 3.398397 21 H 7.112842 5.882333 4.623063 3.421614 3.876074 22 H 7.738187 6.312223 5.374865 3.911754 3.405687 23 H 6.559253 5.121376 4.674295 3.416958 2.146800 24 H 4.180021 2.795746 2.769816 2.165147 1.086071 25 H 2.719844 2.096493 1.089777 2.161752 3.456743 26 H 2.159217 1.089501 2.108083 2.775378 2.787910 27 H 1.089492 2.159350 3.386635 4.661384 5.101939 28 H 2.096467 2.719859 2.838884 4.188359 5.196469 29 H 4.006600 4.986632 5.167171 6.473366 7.499385 30 H 5.882180 7.112777 7.481726 8.853232 9.848524 16 17 18 19 20 16 C 0.000000 17 C 1.398489 0.000000 18 C 2.412480 1.395581 0.000000 19 C 2.780912 2.416326 1.393211 0.000000 20 H 3.868633 3.399908 2.150778 1.087723 0.000000 21 H 3.400768 2.157099 1.086892 2.150584 2.471409 22 H 2.160442 1.086564 2.158746 3.402757 4.298766 23 H 1.086989 2.157760 3.399106 3.867872 4.955594 24 H 2.142613 3.399427 3.875044 3.402021 4.303905 25 H 4.596813 4.825024 4.008373 2.617324 2.341881 26 H 4.133453 5.154194 5.153826 4.148123 4.634778 27 H 6.477221 7.350272 7.065100 5.825613 5.919288 28 H 6.477285 6.917298 6.207142 4.851598 4.534810 29 H 8.749618 9.115490 8.304977 6.972604 6.475067 30 H 11.141028 11.550140 10.729733 9.378086 8.834390 21 22 23 24 25 21 H 0.000000 22 H 2.490472 0.000000 23 H 4.301857 2.488860 0.000000 24 H 4.961903 4.293691 2.457951 0.000000 25 H 4.672423 5.890113 5.557776 3.829170 0.000000 26 H 6.170056 6.169314 4.604936 2.178995 3.061686 27 H 7.960974 8.407771 7.017040 4.594403 3.722246 28 H 6.866405 7.984815 7.300178 5.181106 2.352166 29 H 8.833047 10.158168 9.570048 7.459233 4.535652 30 H 11.235938 12.602601 11.930940 9.713906 6.867941 26 27 28 29 30 26 H 0.000000 27 H 2.419641 0.000000 28 H 3.722148 3.061537 0.000000 29 H 5.918934 4.634434 2.342152 0.000000 30 H 7.960139 6.169340 4.672732 2.471409 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3016579 0.1528210 0.1460411 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2535626838 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001087 0.001371 -0.000009 Rot= 1.000000 -0.000071 0.000009 0.000022 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111149466 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001184 0.000000276 0.000003583 2 6 0.000002655 0.000003696 -0.000000112 3 6 0.000006067 -0.000005252 -0.000018525 4 6 -0.000006963 0.000004277 0.000009577 5 6 -0.000004756 -0.000000462 -0.000007551 6 6 0.000005260 -0.000004046 -0.000000866 7 1 -0.000001138 0.000000178 0.000000021 8 1 0.000001194 -0.000000346 0.000001326 9 1 0.000003682 0.000001402 0.000001141 10 6 -0.000205858 -0.000859969 0.000079586 11 6 0.000209239 0.001790357 -0.000160439 12 6 0.000199469 -0.001792588 0.000177277 13 6 -0.000198294 0.000861690 -0.000091018 14 6 -0.000014323 -0.000007514 0.000021405 15 6 0.000004757 0.000004840 0.000005844 16 6 0.000002737 0.000000557 -0.000008649 17 6 -0.000010610 -0.000005874 -0.000003690 18 6 0.000002355 0.000002493 0.000013158 19 6 0.000014640 0.000004235 -0.000010212 20 1 -0.000000754 -0.000001853 0.000000300 21 1 -0.000000449 -0.000000148 -0.000002093 22 1 0.000002290 0.000001334 0.000000344 23 1 -0.000000943 0.000002009 0.000001747 24 1 0.000001691 -0.000002603 -0.000001515 25 1 -0.000004698 0.000011732 -0.000007837 26 1 -0.000000082 0.000009470 -0.000009976 27 1 -0.000000111 -0.000008018 0.000005617 28 1 -0.000003949 -0.000009345 0.000002433 29 1 -0.000001351 -0.000000002 -0.000000061 30 1 -0.000000574 -0.000000528 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792588 RMS 0.000300755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000913279 RMS 0.000107582 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-05 DEPred=-3.00D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 9.4145D-01 1.8502D-01 Trust test= 1.00D+00 RLast= 6.17D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00208 0.01418 0.01766 0.01798 Eigenvalues --- 0.01954 0.02003 0.02017 0.02057 0.02062 Eigenvalues --- 0.02067 0.02087 0.02097 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02155 0.02165 0.02167 Eigenvalues --- 0.02172 0.02234 0.02323 0.02368 0.02675 Eigenvalues --- 0.02748 0.14404 0.15334 0.15788 0.15918 Eigenvalues --- 0.15992 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16030 0.16074 0.16175 Eigenvalues --- 0.19668 0.21163 0.21857 0.21969 0.22005 Eigenvalues --- 0.22042 0.22445 0.22676 0.23238 0.23649 Eigenvalues --- 0.26823 0.27367 0.34774 0.34872 0.35020 Eigenvalues --- 0.35066 0.35072 0.35120 0.35155 0.35162 Eigenvalues --- 0.35175 0.35177 0.35209 0.35217 0.35304 Eigenvalues --- 0.35416 0.36574 0.37582 0.39773 0.41219 Eigenvalues --- 0.41322 0.42201 0.42366 0.44736 0.45093 Eigenvalues --- 0.45159 0.45304 0.45878 0.46408 0.47033 Eigenvalues --- 0.47088 0.54644 0.557641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.43457319D-08 EMin= 1.93086242D-03 Quartic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.00057469 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00000 0.00000 0.00000 0.00000 2.63281 R2 2.63720 0.00000 0.00000 0.00000 0.00000 2.63720 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66080 0.00000 0.00000 0.00000 0.00000 2.66080 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66360 -0.00001 0.00000 -0.00002 -0.00002 2.66359 R7 2.76669 0.00001 0.00000 0.00004 0.00004 2.76673 R8 2.62874 0.00001 0.00000 0.00001 0.00001 2.62875 R9 2.05240 0.00000 0.00000 0.00001 0.00001 2.05240 R10 2.64285 0.00000 0.00000 0.00000 0.00000 2.64284 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.55586 -0.00003 0.00000 -0.00007 -0.00007 2.55579 R14 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R15 2.75073 0.00003 0.00000 0.00012 0.00012 2.75084 R16 2.05884 0.00000 0.00000 -0.00001 -0.00001 2.05884 R17 2.55589 -0.00003 0.00000 -0.00006 -0.00006 2.55583 R18 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R19 2.76661 0.00002 0.00000 0.00005 0.00005 2.76666 R20 2.05938 0.00000 0.00000 0.00001 0.00001 2.05939 R21 2.66356 0.00000 0.00000 0.00000 0.00000 2.66356 R22 2.66085 -0.00001 0.00000 -0.00003 -0.00003 2.66083 R23 2.62881 0.00000 0.00000 -0.00001 0.00000 2.62880 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R25 2.64276 0.00001 0.00000 0.00001 0.00001 2.64277 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63727 -0.00001 0.00000 -0.00001 -0.00001 2.63725 R28 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63279 0.00001 0.00000 0.00001 0.00001 2.63280 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A2 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A3 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A4 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A5 2.08916 0.00000 0.00000 -0.00001 0.00000 2.08916 A6 2.07636 0.00000 0.00000 0.00001 0.00001 2.07637 A7 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 A8 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 A9 2.15383 0.00000 0.00000 0.00001 0.00001 2.15384 A10 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A11 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A12 2.08137 0.00000 0.00000 -0.00001 -0.00001 2.08135 A13 2.10261 0.00000 0.00000 0.00000 0.00000 2.10261 A14 2.08685 0.00000 0.00000 -0.00001 -0.00001 2.08684 A15 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A16 2.08413 0.00000 0.00000 -0.00001 -0.00001 2.08413 A17 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A18 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A19 2.22047 -0.00001 0.00000 0.00001 0.00001 2.22048 A20 2.00501 0.00000 0.00000 -0.00001 -0.00001 2.00500 A21 2.05735 0.00000 0.00000 0.00000 -0.00001 2.05735 A22 2.19297 -0.00001 -0.00001 -0.00007 -0.00008 2.19289 A23 2.07624 0.00003 0.00001 0.00009 0.00010 2.07634 A24 2.01288 -0.00001 0.00000 -0.00002 -0.00002 2.01286 A25 2.19293 -0.00001 -0.00001 -0.00008 -0.00008 2.19284 A26 2.01267 -0.00001 0.00000 -0.00002 -0.00002 2.01265 A27 2.07651 0.00004 0.00001 0.00010 0.00010 2.07662 A28 2.22057 0.00000 0.00000 0.00002 0.00002 2.22059 A29 2.05734 -0.00001 0.00000 -0.00003 -0.00003 2.05731 A30 2.00493 0.00000 0.00000 0.00001 0.00001 2.00495 A31 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A32 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 A33 2.05496 0.00000 0.00000 0.00001 0.00001 2.05497 A34 2.11100 0.00000 0.00000 -0.00002 -0.00002 2.11098 A35 2.09094 0.00000 0.00000 0.00000 0.00000 2.09095 A36 2.08116 0.00000 0.00000 0.00001 0.00001 2.08117 A37 2.10260 0.00000 0.00000 0.00001 0.00001 2.10261 A38 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A39 2.09381 0.00000 0.00000 -0.00001 -0.00001 2.09380 A40 2.08405 0.00000 0.00000 0.00000 0.00000 2.08406 A41 2.09880 0.00000 0.00000 -0.00001 -0.00001 2.09878 A42 2.10032 0.00000 0.00000 0.00001 0.00001 2.10033 A43 2.09606 0.00000 0.00000 -0.00002 -0.00002 2.09605 A44 2.09716 0.00000 0.00000 0.00002 0.00002 2.09718 A45 2.08997 0.00000 0.00000 0.00000 0.00000 2.08996 A46 2.11763 0.00000 0.00000 0.00001 0.00001 2.11764 A47 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A48 2.08916 0.00000 0.00000 -0.00001 -0.00001 2.08915 D1 0.00253 0.00000 0.00000 -0.00001 -0.00001 0.00252 D2 3.13858 0.00000 0.00000 0.00004 0.00004 3.13861 D3 -3.13929 0.00000 0.00000 -0.00002 -0.00002 -3.13931 D4 -0.00325 0.00000 0.00000 0.00002 0.00002 -0.00322 D5 0.00431 0.00000 0.00000 -0.00004 -0.00004 0.00426 D6 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D7 -3.13706 0.00000 0.00000 -0.00003 -0.00003 -3.13709 D8 -0.00174 0.00000 0.00000 0.00002 0.00002 -0.00173 D9 -0.01120 0.00000 0.00000 0.00008 0.00008 -0.01112 D10 3.13190 0.00000 0.00000 0.00004 0.00004 3.13194 D11 3.13591 0.00000 0.00000 0.00003 0.00003 3.13594 D12 -0.00418 0.00000 0.00000 -0.00001 -0.00001 -0.00419 D13 0.01334 0.00000 0.00000 -0.00010 -0.00010 0.01325 D14 -3.11471 0.00000 0.00000 -0.00015 -0.00015 -3.11487 D15 -3.12983 0.00000 0.00000 -0.00006 -0.00005 -3.12988 D16 0.02530 0.00000 0.00000 -0.00011 -0.00011 0.02519 D17 -2.97789 0.00000 0.00001 -0.00045 -0.00044 -2.97833 D18 0.13417 0.00000 0.00001 -0.00029 -0.00028 0.13389 D19 0.16530 0.00000 0.00001 -0.00049 -0.00049 0.16481 D20 -3.00582 0.00000 0.00001 -0.00033 -0.00033 -3.00615 D21 -0.00690 0.00000 0.00000 0.00005 0.00005 -0.00685 D22 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D23 3.12123 0.00000 0.00000 0.00011 0.00011 3.12133 D24 -0.01237 0.00000 0.00000 0.00006 0.00006 -0.01231 D25 -0.00214 0.00000 0.00000 0.00002 0.00002 -0.00212 D26 -3.13746 0.00000 0.00000 -0.00002 -0.00002 -3.13748 D27 3.13142 0.00000 0.00000 0.00007 0.00007 3.13149 D28 -0.00390 0.00000 0.00000 0.00003 0.00003 -0.00387 D29 -3.11906 0.00023 0.00002 -0.00025 -0.00023 -3.11928 D30 0.07537 -0.00024 -0.00002 -0.00024 -0.00026 0.07511 D31 0.05284 0.00022 0.00002 -0.00042 -0.00039 0.05245 D32 -3.03592 -0.00024 -0.00002 -0.00041 -0.00043 -3.03634 D33 0.50266 -0.00091 0.00000 0.00000 0.00000 0.50266 D34 -2.68950 -0.00047 0.00004 -0.00007 -0.00003 -2.68952 D35 -2.69008 -0.00046 0.00004 -0.00001 0.00003 -2.69005 D36 0.40095 -0.00002 0.00008 -0.00007 0.00001 0.40096 D37 -3.11758 0.00022 0.00003 -0.00039 -0.00036 -3.11795 D38 0.05352 0.00022 0.00003 -0.00049 -0.00047 0.05306 D39 0.07625 -0.00024 -0.00001 -0.00032 -0.00033 0.07592 D40 -3.03583 -0.00024 -0.00002 -0.00042 -0.00043 -3.03626 D41 0.16519 0.00000 0.00001 -0.00019 -0.00018 0.16501 D42 -2.97914 0.00000 0.00001 -0.00013 -0.00012 -2.97926 D43 -3.00516 0.00000 0.00001 -0.00010 -0.00008 -3.00525 D44 0.13370 0.00000 0.00001 -0.00003 -0.00002 0.13368 D45 -3.13130 0.00000 0.00000 -0.00001 -0.00001 -3.13131 D46 0.02430 0.00000 0.00000 -0.00009 -0.00009 0.02422 D47 0.01300 0.00000 0.00000 -0.00008 -0.00008 0.01292 D48 -3.11458 0.00000 0.00000 -0.00015 -0.00015 -3.11473 D49 3.13332 0.00000 0.00000 -0.00001 -0.00001 3.13330 D50 -0.00332 0.00000 0.00000 0.00001 0.00001 -0.00332 D51 -0.01085 0.00000 0.00000 0.00005 0.00005 -0.01081 D52 3.13569 0.00000 0.00000 0.00007 0.00007 3.13576 D53 -0.00688 0.00000 0.00000 0.00006 0.00006 -0.00683 D54 -3.14040 0.00000 0.00000 0.00004 0.00004 -3.14037 D55 3.12078 0.00000 0.00000 0.00013 0.00013 3.12091 D56 -0.01274 0.00000 0.00000 0.00011 0.00011 -0.01264 D57 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D58 -3.13728 0.00000 0.00000 -0.00002 -0.00002 -3.13730 D59 3.13167 0.00000 0.00000 0.00002 0.00002 3.13169 D60 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D61 0.00398 0.00000 0.00000 -0.00003 -0.00003 0.00395 D62 -3.13724 0.00000 0.00000 -0.00003 -0.00003 -3.13727 D63 3.13943 0.00000 0.00000 -0.00001 -0.00001 3.13943 D64 -0.00178 0.00000 0.00000 -0.00001 -0.00001 -0.00179 D65 0.00252 0.00000 0.00000 0.00000 0.00000 0.00253 D66 3.13913 0.00000 0.00000 -0.00002 -0.00002 3.13911 D67 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13944 D68 -0.00284 0.00000 0.00000 -0.00001 -0.00001 -0.00285 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-2.359500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075169 0.500596 0.030344 2 6 0 0.105713 0.557193 1.422079 3 6 0 1.216769 0.089507 2.149670 4 6 0 2.296022 -0.452619 1.423016 5 6 0 2.267199 -0.507049 0.033307 6 6 0 1.157923 -0.030002 -0.672263 7 1 0 1.137664 -0.077800 -1.757591 8 1 0 3.111454 -0.930780 -0.504499 9 1 0 3.159292 -0.846020 1.951772 10 6 0 1.196201 0.186421 3.610402 11 6 0 2.223278 -0.042346 4.460078 12 6 0 2.157313 0.039061 5.911986 13 6 0 1.057403 -0.189849 6.664992 14 6 0 0.944807 -0.091503 8.121391 15 6 0 1.952694 0.452527 8.942892 16 6 0 1.796594 0.509762 10.324023 17 6 0 0.627472 0.033653 10.925902 18 6 0 -0.385994 -0.499178 10.128028 19 6 0 -0.228001 -0.558563 8.745073 20 1 0 -1.021064 -0.977267 8.129538 21 1 0 -1.301380 -0.868993 10.582602 22 1 0 0.507634 0.083751 12.004675 23 1 0 2.587896 0.935070 10.935988 24 1 0 2.860573 0.845656 8.494828 25 1 0 0.148306 -0.508428 6.155408 26 1 0 3.100779 0.261244 6.409491 27 1 0 3.208004 -0.263900 4.049937 28 1 0 0.244430 0.504325 4.035412 29 1 0 -0.740540 0.974588 1.963175 30 1 0 -0.794932 0.870943 -0.505458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393221 0.000000 3 C 2.442086 1.408035 0.000000 4 C 2.789327 2.411882 1.409509 0.000000 5 C 2.412540 2.780885 2.436858 1.391073 0.000000 6 C 1.395546 2.416240 2.825075 2.421584 1.398533 7 H 2.158738 3.402711 3.911641 3.405663 2.160420 8 H 3.399106 3.867848 3.416933 2.146831 1.086992 9 H 3.875187 3.402048 2.165126 1.086086 2.142718 10 C 3.764603 2.472933 1.464089 2.530343 3.797835 11 C 4.952949 3.751396 2.523576 3.065512 4.451313 12 C 6.256360 4.963545 3.878426 4.517946 5.905013 13 C 6.742407 5.380699 4.526762 5.392730 6.748591 14 C 8.159160 6.782748 5.980651 6.842837 8.206005 15 C 9.108289 7.744993 6.842605 7.581933 8.966628 16 C 10.436628 9.061232 8.205660 8.966802 10.351532 17 C 10.919536 9.532522 8.796172 9.660506 11.028586 18 C 10.157531 8.783577 8.159019 9.108930 10.437571 19 C 8.784090 7.415020 6.782824 7.745608 9.062204 20 H 8.305586 6.972388 6.473386 7.500384 8.751157 21 H 10.729437 9.377051 8.852917 9.849502 11.142414 22 H 11.989386 10.600803 9.880487 10.745117 12.114403 23 H 11.199805 9.839638 8.932768 9.618082 11.002318 24 H 8.917681 7.595804 6.598097 7.212126 8.589485 25 H 6.208050 4.851985 4.188684 5.197243 6.478413 26 H 7.064356 5.825142 4.661015 5.101193 6.476176 27 H 5.153274 4.147775 2.775054 2.787120 4.132499 28 H 4.008645 2.617546 2.161837 3.456788 4.596881 29 H 2.150787 1.087726 2.156202 3.398441 3.868608 30 H 1.086884 2.150582 3.421591 3.876187 3.400849 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 2.157737 2.488706 0.000000 9 H 3.399547 4.293776 2.458199 0.000000 10 C 4.288302 5.374811 4.674264 2.769606 0.000000 11 C 5.241762 6.311832 5.121055 2.795285 1.352468 12 C 6.660021 7.737942 6.559136 4.179788 2.498547 13 C 7.339685 8.423711 7.494646 5.202206 3.080806 14 C 8.796452 9.880874 8.933350 6.598291 4.526529 15 C 9.660006 10.744573 9.618185 7.212342 5.392452 16 C 11.028035 12.113827 11.002769 8.590092 6.748164 17 C 11.610464 12.694239 11.736881 9.365840 7.339164 18 C 10.920169 11.990288 11.201297 8.918549 6.741871 19 C 9.533435 10.601987 9.840991 7.596402 5.380353 20 H 9.116853 10.159944 9.572172 7.460389 5.166529 21 H 11.550934 12.603780 11.933178 9.715419 7.480867 22 H 12.694116 13.777626 12.817511 10.438229 8.423092 23 H 11.735744 12.816240 11.603459 9.176868 7.494097 24 H 9.364901 10.437111 9.176414 6.764805 5.202148 25 H 6.918476 7.986226 7.301575 5.181753 2.838653 26 H 7.349201 8.406545 7.016003 4.593552 3.386430 27 H 5.153320 6.168331 4.604013 2.177965 2.107920 28 H 4.825162 5.890299 5.557891 3.829022 1.089755 29 H 3.399838 4.298752 4.955573 4.303886 2.661866 30 H 2.157121 2.490558 4.301867 4.962039 4.623147 11 12 13 14 15 11 C 0.000000 12 C 1.455683 0.000000 13 C 2.498533 1.352486 0.000000 14 C 3.878417 2.523627 1.464052 0.000000 15 C 4.518156 3.065814 2.530419 1.409493 0.000000 16 C 5.905314 4.451713 3.797942 2.436934 1.391102 17 C 6.660274 5.242118 4.288374 2.825181 2.421569 18 C 6.256408 4.953092 3.764531 2.442093 2.789220 19 C 4.963510 3.751434 2.472843 1.408049 2.411818 20 H 4.986459 4.006562 2.661757 2.156221 3.398396 21 H 7.112795 5.882327 4.623068 3.421608 3.876088 22 H 7.738234 6.312234 5.374878 3.911742 3.405688 23 H 6.559397 5.121409 4.674318 3.416950 2.146802 24 H 4.180179 2.795755 2.769836 2.165152 1.086074 25 H 2.719721 2.096451 1.089783 2.161789 3.456779 26 H 2.159255 1.089497 2.108115 2.775473 2.787976 27 H 1.089489 2.159390 3.386603 4.661386 5.101969 28 H 2.096433 2.719765 2.838573 4.188169 5.196558 29 H 4.006607 4.986569 5.166778 6.473065 7.499501 30 H 5.882197 7.112761 7.481429 8.852995 9.848647 16 17 18 19 20 16 C 0.000000 17 C 1.398494 0.000000 18 C 2.412481 1.395574 0.000000 19 C 2.780896 2.416313 1.393216 0.000000 20 H 3.868619 3.399894 2.150777 1.087725 0.000000 21 H 3.400775 2.157103 1.086891 2.150586 2.471401 22 H 2.160438 1.086564 2.158745 3.402753 4.298763 23 H 1.086990 2.157757 3.399101 3.867858 4.955581 24 H 2.142622 3.399443 3.875063 3.402020 4.303904 25 H 4.596838 4.825046 4.008400 2.617343 2.341885 26 H 4.133548 5.154320 5.153963 4.148228 4.634874 27 H 6.477252 7.350278 7.065081 5.825569 5.919211 28 H 6.477335 6.917160 6.206804 4.851168 4.534143 29 H 8.749679 9.115223 8.304367 6.971900 6.473984 30 H 11.141100 11.549904 10.729188 9.377485 8.833469 21 22 23 24 25 21 H 0.000000 22 H 2.490491 0.000000 23 H 4.301859 2.488841 0.000000 24 H 4.961922 4.293698 2.457968 0.000000 25 H 4.672435 5.890137 5.557808 3.829207 0.000000 26 H 6.170194 6.169440 4.605026 2.178960 3.061707 27 H 7.960929 8.407777 7.017105 4.594441 3.722170 28 H 6.865947 7.984692 7.300364 5.181419 2.351444 29 H 8.832205 10.157915 9.570340 7.459700 4.534777 30 H 11.235165 12.602372 11.931233 9.714346 6.867277 26 27 28 29 30 26 H 0.000000 27 H 2.419663 0.000000 28 H 3.722105 3.061560 0.000000 29 H 5.918979 4.634590 2.342110 0.000000 30 H 7.960202 6.169521 4.672706 2.471407 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3016129 0.1528255 0.1460393 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2548117601 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000010 -0.000069 0.000001 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111149489 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001616 -0.000000776 0.000002478 2 6 0.000000141 0.000001202 -0.000001052 3 6 0.000000446 -0.000004073 -0.000005513 4 6 -0.000002167 0.000001384 0.000004402 5 6 -0.000001782 0.000000499 -0.000003304 6 6 0.000003207 -0.000001596 -0.000000564 7 1 -0.000000583 -0.000000365 0.000000082 8 1 0.000000290 -0.000000558 0.000000696 9 1 0.000001322 0.000000110 0.000000024 10 6 -0.000219723 -0.000866088 0.000046098 11 6 0.000221139 0.001801773 -0.000111236 12 6 0.000214384 -0.001802672 0.000131911 13 6 -0.000214143 0.000866222 -0.000063252 14 6 -0.000008997 -0.000002792 0.000003523 15 6 0.000003134 0.000002480 0.000005467 16 6 0.000003894 0.000000413 -0.000005575 17 6 -0.000006647 -0.000002348 -0.000001216 18 6 0.000002977 0.000002092 0.000007753 19 6 0.000005070 0.000001490 -0.000006461 20 1 -0.000000415 -0.000000085 0.000000140 21 1 -0.000000266 0.000000031 -0.000001219 22 1 0.000001533 0.000001116 0.000000144 23 1 -0.000000685 0.000000672 0.000000917 24 1 -0.000001305 0.000000415 0.000000003 25 1 0.000000653 -0.000000997 0.000001453 26 1 0.000000232 0.000000170 -0.000005569 27 1 0.000000002 0.000000576 0.000002914 28 1 -0.000000086 0.000002121 -0.000002431 29 1 0.000000065 0.000000077 -0.000000247 30 1 -0.000000073 -0.000000495 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802672 RMS 0.000302249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000911544 RMS 0.000107216 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-08 DEPred=-2.36D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.42D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00192 0.00213 0.01423 0.01766 0.01807 Eigenvalues --- 0.01962 0.02004 0.02010 0.02056 0.02062 Eigenvalues --- 0.02066 0.02088 0.02100 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02156 0.02165 0.02167 Eigenvalues --- 0.02173 0.02232 0.02307 0.02557 0.02653 Eigenvalues --- 0.02752 0.14377 0.14739 0.15814 0.15846 Eigenvalues --- 0.15988 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16004 0.16010 0.16025 0.16077 0.16186 Eigenvalues --- 0.20450 0.21221 0.21843 0.21951 0.22001 Eigenvalues --- 0.22012 0.22535 0.23041 0.23297 0.23654 Eigenvalues --- 0.26744 0.27340 0.34455 0.34801 0.34953 Eigenvalues --- 0.35066 0.35073 0.35097 0.35145 0.35162 Eigenvalues --- 0.35171 0.35177 0.35188 0.35217 0.35226 Eigenvalues --- 0.35383 0.35760 0.37426 0.39519 0.41215 Eigenvalues --- 0.41290 0.42093 0.42291 0.44250 0.44859 Eigenvalues --- 0.45147 0.45298 0.45761 0.46405 0.47031 Eigenvalues --- 0.47088 0.54365 0.556231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.48422356D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98005 0.01995 Iteration 1 RMS(Cart)= 0.00020375 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63280 R2 2.63720 0.00000 0.00000 0.00000 0.00000 2.63720 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66080 0.00000 0.00000 0.00000 0.00000 2.66080 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66359 0.00000 0.00000 -0.00001 -0.00001 2.66358 R7 2.76673 0.00000 0.00000 0.00002 0.00001 2.76674 R8 2.62875 0.00000 0.00000 0.00001 0.00000 2.62875 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.55579 0.00000 0.00000 -0.00001 -0.00001 2.55578 R14 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R15 2.75084 0.00002 0.00000 0.00005 0.00004 2.75089 R16 2.05884 0.00000 0.00000 0.00000 0.00000 2.05883 R17 2.55583 0.00000 0.00000 -0.00001 -0.00001 2.55582 R18 2.05885 0.00000 0.00000 -0.00001 0.00000 2.05885 R19 2.76666 0.00000 0.00000 0.00001 0.00001 2.76667 R20 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R21 2.66356 0.00000 0.00000 0.00001 0.00001 2.66356 R22 2.66083 0.00000 0.00000 -0.00001 -0.00001 2.66081 R23 2.62880 0.00000 0.00000 -0.00001 -0.00001 2.62879 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R25 2.64277 0.00000 0.00000 0.00001 0.00001 2.64278 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63725 0.00000 0.00000 -0.00001 -0.00001 2.63724 R28 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63280 0.00000 0.00000 0.00001 0.00001 2.63281 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A2 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A3 2.09726 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A5 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A6 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A7 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 A8 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A9 2.15384 0.00000 0.00000 -0.00001 -0.00001 2.15384 A10 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A11 2.09086 0.00000 0.00000 0.00001 0.00000 2.09087 A12 2.08135 0.00000 0.00000 -0.00001 -0.00001 2.08135 A13 2.10261 0.00000 0.00000 0.00000 0.00000 2.10261 A14 2.08684 0.00000 0.00000 -0.00001 -0.00001 2.08683 A15 2.09371 0.00000 0.00000 0.00001 0.00001 2.09371 A16 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A17 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A18 2.09869 0.00000 0.00000 0.00001 0.00001 2.09870 A19 2.22048 0.00000 0.00000 -0.00002 -0.00002 2.22047 A20 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 A21 2.05735 0.00000 0.00000 0.00002 0.00002 2.05737 A22 2.19289 0.00002 0.00000 0.00003 0.00003 2.19292 A23 2.07634 0.00002 0.00000 0.00001 0.00001 2.07634 A24 2.01286 -0.00001 0.00000 -0.00004 -0.00004 2.01282 A25 2.19284 0.00001 0.00000 0.00001 0.00001 2.19285 A26 2.01265 -0.00001 0.00000 -0.00004 -0.00004 2.01261 A27 2.07662 0.00002 0.00000 0.00003 0.00003 2.07664 A28 2.22059 0.00000 0.00000 0.00001 0.00001 2.22060 A29 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 A30 2.00495 0.00000 0.00000 -0.00001 -0.00001 2.00494 A31 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15402 A32 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A33 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A34 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A35 2.09095 0.00000 0.00000 0.00000 0.00000 2.09094 A36 2.08117 0.00000 0.00000 0.00001 0.00001 2.08118 A37 2.10261 0.00000 0.00000 0.00000 0.00000 2.10261 A38 2.08675 0.00000 0.00000 0.00001 0.00001 2.08676 A39 2.09380 0.00000 0.00000 -0.00001 -0.00001 2.09379 A40 2.08406 0.00000 0.00000 0.00000 0.00000 2.08406 A41 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A42 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A43 2.09605 0.00000 0.00000 0.00000 0.00000 2.09604 A44 2.09718 0.00000 0.00000 0.00001 0.00001 2.09719 A45 2.08996 0.00000 0.00000 -0.00001 -0.00001 2.08996 A46 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A47 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 A48 2.08915 0.00000 0.00000 0.00000 0.00000 2.08915 D1 0.00252 0.00000 0.00000 -0.00002 -0.00002 0.00251 D2 3.13861 0.00000 0.00000 -0.00001 -0.00001 3.13860 D3 -3.13931 0.00000 0.00000 -0.00001 -0.00001 -3.13932 D4 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00323 D5 0.00426 0.00000 0.00000 -0.00001 0.00000 0.00426 D6 3.13962 0.00000 0.00000 0.00000 0.00000 3.13963 D7 -3.13709 0.00000 0.00000 -0.00001 -0.00001 -3.13710 D8 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D9 -0.01112 0.00000 0.00000 0.00003 0.00003 -0.01109 D10 3.13194 0.00000 0.00000 0.00001 0.00000 3.13194 D11 3.13594 0.00000 0.00000 0.00003 0.00003 3.13596 D12 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D13 0.01325 0.00000 0.00000 -0.00003 -0.00003 0.01322 D14 -3.11487 0.00000 0.00000 -0.00004 -0.00004 -3.11490 D15 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D16 0.02519 0.00000 0.00000 -0.00001 -0.00001 0.02518 D17 -2.97833 0.00000 0.00001 0.00001 0.00002 -2.97831 D18 0.13389 0.00000 0.00001 -0.00002 -0.00001 0.13388 D19 0.16481 0.00000 0.00001 -0.00002 -0.00001 0.16481 D20 -3.00615 0.00000 0.00001 -0.00005 -0.00004 -3.00619 D21 -0.00685 0.00000 0.00000 0.00001 0.00001 -0.00685 D22 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D23 3.12133 0.00000 0.00000 0.00002 0.00002 3.12135 D24 -0.01231 0.00000 0.00000 0.00002 0.00001 -0.01230 D25 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 D26 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D27 3.13149 0.00000 0.00000 0.00001 0.00001 3.13151 D28 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D29 -3.11928 0.00023 0.00000 0.00003 0.00004 -3.11925 D30 0.07511 -0.00023 0.00001 -0.00001 -0.00001 0.07510 D31 0.05245 0.00023 0.00001 0.00006 0.00007 0.05252 D32 -3.03634 -0.00023 0.00001 0.00002 0.00003 -3.03631 D33 0.50266 -0.00091 0.00000 0.00000 0.00000 0.50265 D34 -2.68952 -0.00046 0.00000 0.00001 0.00001 -2.68951 D35 -2.69005 -0.00046 0.00000 0.00004 0.00004 -2.69000 D36 0.40096 -0.00001 0.00000 0.00006 0.00006 0.40102 D37 -3.11795 0.00023 0.00001 -0.00002 -0.00001 -3.11796 D38 0.05306 0.00023 0.00001 0.00005 0.00006 0.05312 D39 0.07592 -0.00023 0.00001 -0.00003 -0.00002 0.07590 D40 -3.03626 -0.00023 0.00001 0.00004 0.00005 -3.03621 D41 0.16501 0.00000 0.00000 0.00029 0.00030 0.16530 D42 -2.97926 0.00000 0.00000 0.00030 0.00030 -2.97896 D43 -3.00525 0.00000 0.00000 0.00023 0.00023 -3.00502 D44 0.13368 0.00000 0.00000 0.00023 0.00023 0.13391 D45 -3.13131 0.00000 0.00000 0.00003 0.00003 -3.13128 D46 0.02422 0.00000 0.00000 0.00005 0.00005 0.02427 D47 0.01292 0.00000 0.00000 0.00003 0.00003 0.01295 D48 -3.11473 0.00000 0.00000 0.00005 0.00005 -3.11468 D49 3.13330 0.00000 0.00000 -0.00003 -0.00003 3.13327 D50 -0.00332 0.00000 0.00000 -0.00001 -0.00001 -0.00333 D51 -0.01081 0.00000 0.00000 -0.00002 -0.00003 -0.01083 D52 3.13576 0.00000 0.00000 -0.00001 -0.00001 3.13575 D53 -0.00683 0.00000 0.00000 -0.00001 -0.00001 -0.00684 D54 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D55 3.12091 0.00000 0.00000 -0.00003 -0.00004 3.12087 D56 -0.01264 0.00000 0.00000 -0.00001 -0.00001 -0.01265 D57 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D58 -3.13730 0.00000 0.00000 0.00001 0.00001 -3.13729 D59 3.13169 0.00000 0.00000 -0.00002 -0.00003 3.13166 D60 -0.00379 0.00000 0.00000 -0.00002 -0.00002 -0.00381 D61 0.00395 0.00000 0.00000 0.00000 0.00000 0.00396 D62 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D63 3.13943 0.00000 0.00000 -0.00001 -0.00001 3.13942 D64 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D65 0.00253 0.00000 0.00000 0.00001 0.00001 0.00254 D66 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13911 D67 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D68 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-3.003372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.408 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4641 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3525 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4557 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0895 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3525 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0895 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4641 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4095 -DE/DX = 0.0 ! ! R22 R(14,19) 1.408 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0902 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7458 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.332 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9673 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7459 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8479 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4062 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.945 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7977 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2528 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4709 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5669 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4118 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3412 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2461 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2243 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8782 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8774 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.6434 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.9653 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.3285 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.6407 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.3163 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.9813 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2305 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8754 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8749 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4165 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8424 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.741 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9504 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8024 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2424 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4704 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.562 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.966 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4077 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2514 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3399 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0946 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1593 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7461 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3319 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.968 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6994 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1447 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8292 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8693 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1848 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2442 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8871 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7418 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0989 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6372 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4467 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6761 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.24 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.759 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4686 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.329 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.4433 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.6459 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.6714 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.443 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.2396 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3926 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9372 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8392 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7054 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1214 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7646 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4214 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2218 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.7218 -DE/DX = 0.0002 ! ! D30 D(3,10,11,27) 4.3034 -DE/DX = -0.0002 ! ! D31 D(28,10,11,12) 3.0051 -DE/DX = 0.0002 ! ! D32 D(28,10,11,27) -173.9696 -DE/DX = -0.0002 ! ! D33 D(10,11,12,13) 28.8 -DE/DX = -0.0009 ! ! D34 D(10,11,12,26) -154.0984 -DE/DX = -0.0005 ! ! D35 D(27,11,12,13) -154.1282 -DE/DX = -0.0005 ! ! D36 D(27,11,12,26) 22.9734 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.6453 -DE/DX = 0.0002 ! ! D38 D(11,12,13,25) 3.0399 -DE/DX = 0.0002 ! ! D39 D(26,12,13,14) 4.3499 -DE/DX = -0.0002 ! ! D40 D(26,12,13,25) -173.9649 -DE/DX = -0.0002 ! ! D41 D(12,13,14,15) 9.4541 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.6989 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.1879 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.6591 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.411 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.3875 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7404 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4611 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.525 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.19 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6193 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6657 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3912 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9298 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8147 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7239 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1045 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7541 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4323 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2173 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2266 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7521 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8759 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.1027 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1448 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8578 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8765 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01332261 RMS(Int)= 0.00369383 Iteration 2 RMS(Cart)= 0.00015287 RMS(Int)= 0.00369347 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00369347 Iteration 1 RMS(Cart)= 0.00680179 RMS(Int)= 0.00187572 Iteration 2 RMS(Cart)= 0.00346367 RMS(Int)= 0.00209697 Iteration 3 RMS(Cart)= 0.00176106 RMS(Int)= 0.00234881 Iteration 4 RMS(Cart)= 0.00089467 RMS(Int)= 0.00250177 Iteration 5 RMS(Cart)= 0.00045433 RMS(Int)= 0.00258461 Iteration 6 RMS(Cart)= 0.00023067 RMS(Int)= 0.00262786 Iteration 7 RMS(Cart)= 0.00011710 RMS(Int)= 0.00265010 Iteration 8 RMS(Cart)= 0.00005944 RMS(Int)= 0.00266146 Iteration 9 RMS(Cart)= 0.00003017 RMS(Int)= 0.00266725 Iteration 10 RMS(Cart)= 0.00001532 RMS(Int)= 0.00267019 Iteration 11 RMS(Cart)= 0.00000777 RMS(Int)= 0.00267169 Iteration 12 RMS(Cart)= 0.00000395 RMS(Int)= 0.00267244 Iteration 13 RMS(Cart)= 0.00000200 RMS(Int)= 0.00267283 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.00267303 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.00267312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091867 0.525830 0.019834 2 6 0 0.117665 0.585092 1.411554 3 6 0 1.214947 0.094618 2.145061 4 6 0 2.285059 -0.473045 1.424375 5 6 0 2.261022 -0.530170 0.034679 6 6 0 1.165625 -0.030346 -0.676821 7 1 0 1.148982 -0.080295 -1.762114 8 1 0 3.098006 -0.973809 -0.498455 9 1 0 3.137138 -0.884204 1.957793 10 6 0 1.190248 0.195479 3.605471 11 6 0 2.208365 -0.053958 4.460114 12 6 0 2.142505 0.050613 5.910581 13 6 0 1.051033 -0.198741 6.669369 14 6 0 0.942588 -0.096521 8.125823 15 6 0 1.941869 0.473056 8.940540 16 6 0 1.790527 0.532860 10.322088 17 6 0 0.634714 0.033860 10.931149 18 6 0 -0.370288 -0.524520 10.140035 19 6 0 -0.217012 -0.586442 8.756655 20 1 0 -1.003377 -1.025105 8.146417 21 1 0 -1.275394 -0.912326 10.600208 22 1 0 0.518483 0.086021 12.010219 23 1 0 2.574956 0.978087 10.928743 24 1 0 2.838961 0.884067 8.486792 25 1 0 0.146857 -0.539175 6.165145 26 1 0 3.085801 0.280391 6.404949 27 1 0 3.192566 -0.283342 4.053029 28 1 0 0.243928 0.535459 4.025592 29 1 0 -0.721459 1.022467 1.947988 30 1 0 -0.767506 0.914098 -0.520613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393220 0.000000 3 C 2.442098 1.408057 0.000000 4 C 2.789369 2.411932 1.409528 0.000000 5 C 2.412590 2.780931 2.436872 1.391077 0.000000 6 C 1.395571 2.416257 2.825078 2.421598 1.398553 7 H 2.158753 3.402723 3.911644 3.405676 2.160436 8 H 3.399179 3.867912 3.416962 2.146840 1.087010 9 H 3.875249 3.402120 2.165174 1.086105 2.142728 10 C 3.764620 2.472954 1.464097 2.530359 3.797852 11 C 4.952959 3.751417 2.523574 3.065490 4.451295 12 C 6.255546 4.962548 3.878330 4.518914 5.905724 13 C 6.757316 5.397239 4.536771 5.395186 6.752261 14 C 8.174234 6.799007 5.990011 6.844955 8.209320 15 C 9.110669 7.747638 6.844718 7.583246 8.967869 16 C 10.441357 9.066356 8.208966 8.968039 10.352883 17 C 10.935882 9.549548 8.805436 9.662264 11.031594 18 C 10.185053 8.812248 8.174101 9.111326 10.442320 19 C 8.812753 7.445469 6.799083 7.748262 9.067342 20 H 8.345437 7.014830 6.495461 7.503628 8.757943 21 H 10.764851 9.413513 8.871598 9.852193 11.148215 22 H 12.006030 10.617976 9.889716 10.746787 12.117330 23 H 11.197078 9.837154 8.932145 9.618879 11.002455 24 H 8.908661 7.586424 6.593801 7.212926 8.589080 25 H 6.237155 4.884818 4.207563 5.201075 6.484781 26 H 7.056457 5.816929 4.656314 5.100488 6.474381 27 H 5.151287 4.145671 2.773837 2.787361 4.132292 28 H 4.008655 2.617556 2.161855 3.456823 4.596914 29 H 2.150796 1.087743 2.156249 3.398511 3.868672 30 H 1.086902 2.150591 3.421620 3.876248 3.400918 6 7 8 9 10 6 C 0.000000 7 H 1.086569 0.000000 8 H 2.157784 2.488754 0.000000 9 H 3.399577 4.293802 2.458193 0.000000 10 C 4.288313 5.374822 4.674290 2.769646 0.000000 11 C 5.241752 6.311823 5.121035 2.795271 1.352478 12 C 6.659934 7.737859 6.560349 4.181831 2.498262 13 C 7.349014 8.432884 7.494567 5.198139 3.092291 14 C 8.805718 9.890104 8.932729 6.594019 4.536539 15 C 9.661760 10.746239 9.618976 7.213153 5.394900 16 C 11.031034 12.116744 11.002896 8.589696 6.751823 17 C 11.620282 12.704189 11.735376 9.360881 7.348489 18 C 10.936527 12.006942 11.198590 8.909574 6.756790 19 C 9.550466 10.619163 9.838520 7.587063 5.396896 20 H 9.140221 10.183530 9.568584 7.447334 5.188642 21 H 11.571856 12.625247 11.929407 9.703740 7.498865 22 H 12.704067 13.787760 12.815776 10.433118 8.432262 23 H 11.734235 12.814500 11.604497 9.179440 7.494011 24 H 9.359915 10.431974 9.178969 6.770784 5.198048 25 H 6.936086 8.003515 7.300805 5.173261 2.860124 26 H 7.344052 8.401326 7.016421 4.597404 3.381924 27 H 5.152085 6.167118 4.604530 2.180395 2.106859 28 H 4.825179 5.890315 5.557937 3.829086 1.089775 29 H 3.399871 4.298777 4.955655 4.303981 2.661913 30 H 2.157167 2.490595 4.301961 4.962119 4.623179 11 12 13 14 15 11 C 0.000000 12 C 1.455722 0.000000 13 C 2.498237 1.352497 0.000000 14 C 3.878327 2.523637 1.464058 0.000000 15 C 4.519179 3.065838 2.530438 1.409519 0.000000 16 C 5.906072 4.451724 3.797953 2.436945 1.391099 17 C 6.660208 5.242119 4.288378 2.825179 2.421584 18 C 6.255588 4.953099 3.764546 2.442105 2.789267 19 C 4.962485 3.751439 2.472856 1.408064 2.411870 20 H 4.984701 4.006582 2.661794 2.156263 3.398468 21 H 7.111549 5.882337 4.623090 3.421632 3.876153 22 H 7.738176 6.312233 5.374883 3.911741 3.405694 23 H 6.560691 5.121442 4.674348 3.416982 2.146813 24 H 4.182305 2.795811 2.769871 2.165198 1.086091 25 H 2.718893 2.096488 1.089804 2.161802 3.456804 26 H 2.159645 1.089498 2.107075 2.774316 2.788354 27 H 1.089489 2.159781 3.382093 4.656710 5.101387 28 H 2.096482 2.718981 2.860075 4.207068 5.200347 29 H 4.006661 4.984870 5.188884 6.495139 7.502729 30 H 5.882226 7.111542 7.499423 8.871676 9.851327 16 17 18 19 20 16 C 0.000000 17 C 1.398520 0.000000 18 C 2.412533 1.395592 0.000000 19 C 2.780940 2.416326 1.393222 0.000000 20 H 3.868682 3.399923 2.150791 1.087743 0.000000 21 H 3.400851 2.157152 1.086909 2.150595 2.471397 22 H 2.160450 1.086565 2.158763 3.402768 4.298793 23 H 1.087008 2.157802 3.399169 3.867920 4.955662 24 H 2.142633 3.399476 3.875127 3.402087 4.303993 25 H 4.596856 4.825056 4.008417 2.617358 2.341924 26 H 4.133455 5.153162 5.152019 4.146142 4.632321 27 H 6.475570 7.345186 7.057176 5.817318 5.908635 28 H 6.483660 6.934770 6.235963 4.884065 4.579556 29 H 8.756446 9.138584 8.344227 7.014343 6.533954 30 H 11.146885 11.570821 10.764610 9.413946 8.884456 21 22 23 24 25 21 H 0.000000 22 H 2.490547 0.000000 23 H 4.301953 2.488866 0.000000 24 H 4.962003 4.293720 2.457980 0.000000 25 H 4.672454 5.890150 5.557843 3.829241 0.000000 26 H 6.167884 6.168301 4.605697 2.181610 3.060487 27 H 7.951342 8.402620 7.017698 4.598492 3.715215 28 H 6.901449 8.001977 7.299528 5.172817 2.396236 29 H 8.883196 10.181497 9.566728 7.446590 4.580077 30 H 11.281243 12.623836 11.927443 9.702621 6.902711 26 27 28 29 30 26 H 0.000000 27 H 2.420893 0.000000 28 H 3.715191 3.060336 0.000000 29 H 5.908503 4.632054 2.342133 0.000000 30 H 7.950659 6.167190 4.672724 2.471408 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3095951 0.1523625 0.1459234 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0055340793 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000847 0.002037 -0.000035 Rot= 1.000000 -0.000106 0.000000 -0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110970747 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031708 0.000004165 -0.000029903 2 6 0.000036514 -0.000005424 0.000061115 3 6 -0.000017419 -0.000153260 -0.000187320 4 6 -0.000038772 0.000032876 0.000046560 5 6 -0.000011375 0.000010927 -0.000038767 6 6 0.000001493 -0.000003115 0.000028270 7 1 -0.000001492 -0.000002621 0.000000214 8 1 -0.000009956 0.000005281 0.000002090 9 1 -0.000017710 -0.000009783 0.000007449 10 6 -0.000512860 -0.001393215 0.000405758 11 6 0.000554142 0.004471441 -0.000557474 12 6 0.000510726 -0.004477073 0.000614790 13 6 -0.000466897 0.001393320 -0.000449843 14 6 -0.000049853 0.000158262 0.000174232 15 6 -0.000025946 -0.000025010 -0.000044927 16 6 -0.000021586 -0.000008802 0.000030652 17 6 -0.000000644 0.000000056 -0.000022349 18 6 0.000024648 -0.000009123 0.000034542 19 6 0.000054570 0.000006731 -0.000054252 20 1 0.000006442 0.000010287 0.000004937 21 1 0.000010304 0.000007525 -0.000004953 22 1 0.000000380 0.000002038 0.000000112 23 1 -0.000010620 -0.000003578 -0.000003228 24 1 -0.000006563 0.000006690 -0.000011033 25 1 -0.000017352 0.000129595 -0.000154004 26 1 -0.000005559 0.000632725 -0.000097518 27 1 -0.000008297 -0.000637813 0.000101901 28 1 -0.000025207 -0.000121128 0.000140247 29 1 0.000006694 -0.000015601 -0.000001246 30 1 0.000010487 -0.000006371 0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004477073 RMS 0.000723218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892380 RMS 0.000250331 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.00213 0.01425 0.01766 0.01806 Eigenvalues --- 0.01962 0.02004 0.02010 0.02060 0.02062 Eigenvalues --- 0.02068 0.02088 0.02100 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02156 0.02165 0.02167 Eigenvalues --- 0.02173 0.02232 0.02307 0.02558 0.02653 Eigenvalues --- 0.02752 0.14367 0.14731 0.15813 0.15845 Eigenvalues --- 0.15983 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16004 0.16010 0.16024 0.16074 0.16183 Eigenvalues --- 0.20451 0.21223 0.21844 0.21951 0.22001 Eigenvalues --- 0.22012 0.22536 0.23042 0.23298 0.23654 Eigenvalues --- 0.26744 0.27340 0.34455 0.34801 0.34953 Eigenvalues --- 0.35066 0.35073 0.35097 0.35145 0.35162 Eigenvalues --- 0.35171 0.35177 0.35188 0.35217 0.35226 Eigenvalues --- 0.35383 0.35760 0.37426 0.39518 0.41215 Eigenvalues --- 0.41290 0.42093 0.42291 0.44250 0.44859 Eigenvalues --- 0.45147 0.45298 0.45761 0.46405 0.47031 Eigenvalues --- 0.47088 0.54365 0.556231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.55114104D-05 EMin= 1.92080778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01757965 RMS(Int)= 0.00006630 Iteration 2 RMS(Cart)= 0.00020784 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001110 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00002 0.00000 0.00008 0.00008 2.63288 R2 2.63725 -0.00003 0.00000 -0.00005 -0.00005 2.63719 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66084 -0.00007 0.00000 -0.00027 -0.00027 2.66058 R5 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 R6 2.66362 -0.00007 0.00000 -0.00034 -0.00034 2.66328 R7 2.76674 0.00012 0.00000 0.00068 0.00068 2.76743 R8 2.62875 0.00002 0.00000 0.00012 0.00012 2.62887 R9 2.05244 -0.00001 0.00000 -0.00003 -0.00003 2.05241 R10 2.64288 -0.00004 0.00000 -0.00012 -0.00012 2.64276 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05332 0.00000 0.00000 0.00001 0.00001 2.05332 R13 2.55581 -0.00017 0.00000 -0.00063 -0.00063 2.55518 R14 2.05938 0.00004 0.00000 0.00000 0.00000 2.05938 R15 2.75092 -0.00014 0.00000 0.00102 0.00102 2.75194 R16 2.05884 0.00009 0.00000 0.00031 0.00031 2.05914 R17 2.55585 -0.00018 0.00000 -0.00065 -0.00065 2.55520 R18 2.05885 0.00008 0.00000 0.00028 0.00028 2.05913 R19 2.76667 0.00011 0.00000 0.00065 0.00065 2.76732 R20 2.05943 0.00005 0.00000 0.00000 0.00000 2.05943 R21 2.66360 -0.00006 0.00000 -0.00023 -0.00023 2.66338 R22 2.66086 -0.00007 0.00000 -0.00035 -0.00035 2.66050 R23 2.62880 0.00002 0.00000 0.00007 0.00007 2.62887 R24 2.05241 0.00000 0.00000 0.00003 0.00003 2.05245 R25 2.64282 -0.00003 0.00000 -0.00006 -0.00006 2.64276 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63729 -0.00003 0.00000 -0.00009 -0.00009 2.63720 R28 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R29 2.63281 0.00002 0.00000 0.00012 0.00012 2.63292 R30 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A2 2.08995 0.00000 0.00000 0.00003 0.00003 2.08998 A3 2.09727 0.00000 0.00000 -0.00004 -0.00004 2.09723 A4 2.11763 -0.00001 0.00000 -0.00013 -0.00013 2.11750 A5 2.08915 0.00001 0.00000 0.00008 0.00008 2.08923 A6 2.07639 0.00000 0.00000 0.00005 0.00005 2.07645 A7 2.05507 0.00001 0.00000 0.00019 0.00019 2.05526 A8 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A9 2.15383 -0.00001 0.00000 -0.00030 -0.00030 2.15354 A10 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A11 2.09089 -0.00001 0.00000 -0.00011 -0.00011 2.09077 A12 2.08134 0.00001 0.00000 0.00011 0.00011 2.08145 A13 2.10260 -0.00001 0.00000 -0.00011 -0.00011 2.10249 A14 2.08682 0.00001 0.00000 0.00006 0.00006 2.08688 A15 2.09373 0.00000 0.00000 0.00005 0.00005 2.09378 A16 2.08414 -0.00001 0.00000 0.00004 0.00004 2.08418 A17 2.10034 0.00000 0.00000 -0.00006 -0.00006 2.10028 A18 2.09869 0.00000 0.00000 0.00002 0.00002 2.09870 A19 2.22045 0.00003 0.00000 0.00043 0.00043 2.22088 A20 2.00499 0.00012 0.00000 0.00107 0.00107 2.00607 A21 2.05739 -0.00014 0.00000 -0.00148 -0.00148 2.05591 A22 2.19238 -0.00054 0.00000 -0.00377 -0.00383 2.18855 A23 2.07459 0.00047 0.00000 0.00362 0.00356 2.07815 A24 2.01340 0.00015 0.00000 0.00151 0.00146 2.01486 A25 2.19231 -0.00054 0.00000 -0.00372 -0.00377 2.18854 A26 2.01318 0.00016 0.00000 0.00162 0.00157 2.01475 A27 2.07490 0.00047 0.00000 0.00344 0.00339 2.07829 A28 2.22058 0.00001 0.00000 0.00016 0.00016 2.22074 A29 2.05733 -0.00014 0.00000 -0.00147 -0.00147 2.05586 A30 2.00493 0.00013 0.00000 0.00134 0.00134 2.00627 A31 2.15401 -0.00002 0.00000 -0.00048 -0.00048 2.15353 A32 2.07418 0.00001 0.00000 0.00024 0.00024 2.07443 A33 2.05499 0.00001 0.00000 0.00023 0.00023 2.05522 A34 2.11097 0.00000 0.00000 -0.00009 -0.00009 2.11088 A35 2.09096 -0.00001 0.00000 -0.00015 -0.00015 2.09081 A36 2.08117 0.00001 0.00000 0.00023 0.00023 2.08140 A37 2.10260 0.00000 0.00000 -0.00006 -0.00006 2.10253 A38 2.08675 0.00000 0.00000 0.00009 0.00009 2.08684 A39 2.09381 0.00000 0.00000 -0.00003 -0.00003 2.09378 A40 2.08408 -0.00001 0.00000 0.00005 0.00005 2.08412 A41 2.09876 0.00000 0.00000 -0.00007 -0.00007 2.09869 A42 2.10033 0.00001 0.00000 0.00002 0.00002 2.10035 A43 2.09603 0.00000 0.00000 -0.00003 -0.00003 2.09601 A44 2.09720 0.00000 0.00000 0.00004 0.00004 2.09724 A45 2.08995 0.00000 0.00000 -0.00001 -0.00001 2.08994 A46 2.11763 0.00000 0.00000 -0.00011 -0.00011 2.11752 A47 2.07640 0.00000 0.00000 0.00007 0.00007 2.07648 A48 2.08914 0.00000 0.00000 0.00004 0.00004 2.08917 D1 0.00251 0.00000 0.00000 -0.00012 -0.00012 0.00239 D2 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D3 -3.13932 0.00000 0.00000 -0.00013 -0.00013 -3.13944 D4 -0.00323 0.00000 0.00000 -0.00001 -0.00001 -0.00324 D5 0.00426 0.00000 0.00000 0.00005 0.00005 0.00431 D6 3.13963 0.00000 0.00000 0.00002 0.00002 3.13965 D7 -3.13710 0.00000 0.00000 0.00006 0.00006 -3.13704 D8 -0.00173 0.00000 0.00000 0.00003 0.00003 -0.00170 D9 -0.01109 0.00000 0.00000 0.00008 0.00008 -0.01101 D10 3.13194 -0.00001 0.00000 -0.00031 -0.00031 3.13163 D11 3.13596 0.00000 0.00000 -0.00004 -0.00004 3.13593 D12 -0.00419 -0.00001 0.00000 -0.00043 -0.00043 -0.00462 D13 0.01322 0.00000 0.00000 0.00003 0.00003 0.01325 D14 -3.11490 0.00001 0.00000 0.00011 0.00011 -3.11479 D15 -3.12988 0.00001 0.00000 0.00044 0.00044 -3.12945 D16 0.02518 0.00002 0.00000 0.00052 0.00052 0.02570 D17 -2.97831 -0.00004 0.00000 0.00134 0.00134 -2.97697 D18 0.13388 0.00007 0.00000 0.00252 0.00252 0.13640 D19 0.16481 -0.00005 0.00000 0.00092 0.00092 0.16573 D20 -3.00619 0.00006 0.00000 0.00210 0.00211 -3.00408 D21 -0.00685 0.00000 0.00000 -0.00009 -0.00009 -0.00693 D22 -3.14049 0.00000 0.00000 -0.00001 -0.00001 -3.14050 D23 3.12135 0.00000 0.00000 -0.00017 -0.00017 3.12118 D24 -0.01230 0.00000 0.00000 -0.00009 -0.00009 -0.01239 D25 -0.00211 0.00000 0.00000 0.00005 0.00005 -0.00206 D26 -3.13748 0.00000 0.00000 0.00008 0.00008 -3.13741 D27 3.13151 0.00000 0.00000 -0.00003 -0.00003 3.13147 D28 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D29 -3.13517 0.00068 0.00000 0.01163 0.01164 -3.12353 D30 0.09102 -0.00056 0.00000 -0.00883 -0.00884 0.08218 D31 0.03660 0.00056 0.00000 0.01038 0.01038 0.04699 D32 -3.02039 -0.00068 0.00000 -0.01008 -0.01009 -3.03048 D33 0.56549 -0.00189 0.00000 0.00000 0.00000 0.56549 D34 -2.65759 -0.00068 0.00000 0.01987 0.01987 -2.63772 D35 -2.65809 -0.00067 0.00000 0.01993 0.01992 -2.63817 D36 0.40202 0.00054 0.00000 0.03980 0.03979 0.44181 D37 -3.13388 0.00068 0.00000 0.01210 0.01211 -3.12177 D38 0.03720 0.00056 0.00000 0.01104 0.01104 0.04824 D39 0.09182 -0.00056 0.00000 -0.00832 -0.00832 0.08349 D40 -3.02029 -0.00068 0.00000 -0.00938 -0.00939 -3.02968 D41 0.16530 -0.00004 0.00000 0.00557 0.00556 0.17087 D42 -2.97896 -0.00003 0.00000 0.00577 0.00577 -2.97319 D43 -3.00502 0.00007 0.00000 0.00657 0.00657 -2.99845 D44 0.13391 0.00008 0.00000 0.00677 0.00677 0.14068 D45 -3.13128 0.00001 0.00000 0.00026 0.00026 -3.13102 D46 0.02427 0.00002 0.00000 0.00056 0.00056 0.02483 D47 0.01295 0.00000 0.00000 0.00006 0.00006 0.01301 D48 -3.11468 0.00000 0.00000 0.00036 0.00036 -3.11432 D49 3.13327 -0.00002 0.00000 -0.00031 -0.00031 3.13296 D50 -0.00333 -0.00001 0.00000 -0.00020 -0.00020 -0.00353 D51 -0.01083 0.00000 0.00000 -0.00012 -0.00012 -0.01096 D52 3.13575 0.00000 0.00000 -0.00001 -0.00001 3.13573 D53 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D54 -3.14036 0.00000 0.00000 0.00022 0.00022 -3.14014 D55 3.12087 0.00000 0.00000 -0.00030 -0.00030 3.12057 D56 -0.01265 0.00000 0.00000 -0.00008 -0.00008 -0.01273 D57 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00183 D58 -3.13729 0.00000 0.00000 0.00011 0.00011 -3.13719 D59 3.13166 0.00000 0.00000 -0.00022 -0.00022 3.13144 D60 -0.00381 0.00000 0.00000 -0.00011 -0.00011 -0.00392 D61 0.00396 0.00000 0.00000 -0.00006 -0.00006 0.00390 D62 -3.13726 0.00000 0.00000 0.00008 0.00008 -3.13718 D63 3.13942 0.00000 0.00000 -0.00017 -0.00017 3.13925 D64 -0.00179 0.00000 0.00000 -0.00003 -0.00003 -0.00182 D65 0.00254 0.00001 0.00000 0.00012 0.00012 0.00266 D66 3.13911 0.00000 0.00000 0.00002 0.00002 3.13912 D67 -3.13943 0.00000 0.00000 -0.00002 -0.00002 -3.13945 D68 -0.00286 0.00000 0.00000 -0.00013 -0.00013 -0.00299 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.048637 0.001800 NO RMS Displacement 0.017696 0.001200 NO Predicted change in Energy=-2.788053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088720 0.536284 0.030886 2 6 0 0.123084 0.598654 1.422327 3 6 0 1.219381 0.098621 2.150563 4 6 0 2.279375 -0.481698 1.425370 5 6 0 2.246935 -0.541876 0.035913 6 6 0 1.152703 -0.032533 -0.670488 7 1 0 1.129286 -0.084886 -1.755546 8 1 0 3.076248 -0.995376 -0.500865 9 1 0 3.130053 -0.900400 1.955107 10 6 0 1.204561 0.203507 3.611185 11 6 0 2.224972 -0.052878 4.460494 12 6 0 2.159062 0.044656 5.911992 13 6 0 1.064704 -0.207707 6.664991 14 6 0 0.946714 -0.100607 8.120699 15 6 0 1.935257 0.483384 8.938096 16 6 0 1.775919 0.547236 10.318603 17 6 0 0.622487 0.037943 10.923569 18 6 0 -0.372000 -0.534823 10.129538 19 6 0 -0.210673 -0.600688 8.747195 20 1 0 -0.988821 -1.050555 8.134612 21 1 0 -1.275219 -0.930689 10.586499 22 1 0 0.499915 0.093378 12.001777 23 1 0 2.551973 1.003824 10.927554 24 1 0 2.829933 0.902645 8.487093 25 1 0 0.165895 -0.553929 6.155139 26 1 0 3.098004 0.289517 6.407734 27 1 0 3.204207 -0.300960 4.051967 28 1 0 0.264078 0.552080 4.037329 29 1 0 -0.708385 1.045878 1.962507 30 1 0 -0.769689 0.931999 -0.505644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.441920 1.407916 0.000000 4 C 2.789237 2.411796 1.409348 0.000000 5 C 2.412539 2.780952 2.436770 1.391138 0.000000 6 C 1.395542 2.416275 2.824885 2.421520 1.398491 7 H 2.158696 3.402726 3.911455 3.405641 2.160394 8 H 3.399127 3.867916 3.416849 2.146917 1.086993 9 H 3.875099 3.401894 2.164928 1.086087 2.142835 10 C 3.764888 2.473224 1.464458 2.530320 3.797988 11 C 4.952990 3.751385 2.523876 3.065750 4.451575 12 C 6.254232 4.960768 3.877404 4.518994 5.905934 13 C 6.746659 5.387243 4.527452 5.385547 6.741959 14 C 8.160077 6.784949 5.979679 6.837298 8.200553 15 C 9.096751 7.732014 6.836017 7.582272 8.966447 16 C 10.425156 9.048659 8.199260 8.966703 10.350929 17 C 10.917133 9.530866 8.793497 9.655624 11.023433 18 C 10.165742 8.794624 8.160747 9.099184 10.427854 19 C 8.795248 7.429907 6.785988 7.734573 9.051504 20 H 8.327637 7.000786 6.481173 7.484560 8.736006 21 H 10.743989 9.395542 8.857061 9.836819 11.129763 22 H 11.986137 10.598211 9.877453 10.740464 12.109398 23 H 11.181395 9.819013 8.923607 9.621465 11.005003 24 H 8.896961 7.571682 6.587256 7.217164 8.593543 25 H 6.221013 4.871324 4.191931 5.180997 6.463421 26 H 7.055556 5.813777 4.657163 5.107727 6.481947 27 H 5.155223 4.149413 2.777505 2.790518 4.135590 28 H 4.010310 2.619214 2.162894 3.457231 4.597803 29 H 2.150865 1.087724 2.156141 3.398340 3.868674 30 H 1.086886 2.150636 3.421455 3.876100 3.400825 6 7 8 9 10 6 C 0.000000 7 H 1.086572 0.000000 8 H 2.157746 2.488751 0.000000 9 H 3.399538 4.293842 2.458396 0.000000 10 C 4.288488 5.375001 4.674344 2.769246 0.000000 11 C 5.241866 6.311950 5.121333 2.795430 1.352146 12 C 6.659412 7.737465 6.561069 4.182451 2.496000 13 C 7.338098 8.421680 7.484398 5.189268 3.084540 14 C 8.793864 9.877945 8.925631 6.589474 4.527106 15 C 9.654193 10.739017 9.621984 7.218347 5.384071 16 C 11.022008 12.107963 11.005971 8.595196 6.740478 17 C 11.606388 12.689833 11.730574 9.359577 7.337382 18 C 10.918681 11.987974 11.185168 8.900525 6.746822 19 C 9.532804 10.600429 9.822741 7.575139 5.387784 20 H 9.118788 10.160419 9.544595 7.427917 5.181215 21 H 11.550812 12.602504 11.910881 9.690628 7.489373 22 H 12.689692 13.772865 12.811671 10.432679 8.420848 23 H 11.728026 12.808995 11.613803 9.190488 7.482331 24 H 9.356760 10.429720 9.189480 6.782911 5.187013 25 H 6.916273 7.982923 7.277872 5.152334 2.850305 26 H 7.347730 8.405663 7.027102 4.608993 3.378344 27 H 5.155803 6.170834 4.607262 2.182120 2.108876 28 H 4.826486 5.891664 5.558608 3.828728 1.089775 29 H 3.399894 4.298787 4.955640 4.303680 2.662160 30 H 2.157101 2.490465 4.301864 4.961952 4.623489 11 12 13 14 15 11 C 0.000000 12 C 1.456264 0.000000 13 C 2.495997 1.352151 0.000000 14 C 3.877283 2.523742 1.464404 0.000000 15 C 4.518897 3.065922 2.530312 1.409397 0.000000 16 C 5.905864 4.451697 3.797979 2.436814 1.391138 17 C 6.659395 5.241851 4.288518 2.824959 2.421546 18 C 6.254166 4.952753 3.764865 2.441922 2.789214 19 C 4.960672 3.751064 2.473175 1.407878 2.411778 20 H 4.982266 4.006082 2.662169 2.156129 3.398351 21 H 7.109840 5.881887 4.623437 3.421431 3.876080 22 H 7.737452 6.311943 5.375028 3.911524 3.405650 23 H 6.560977 5.121547 4.674316 3.416879 2.146891 24 H 4.182403 2.795954 2.769291 2.165011 1.086107 25 H 2.713425 2.095266 1.089805 2.163008 3.457096 26 H 2.161287 1.089647 2.108962 2.777498 2.791469 27 H 1.089651 2.161359 3.378470 4.657359 5.108785 28 H 2.095268 2.713449 2.850067 4.191170 5.178328 29 H 4.006469 4.982282 5.179640 6.478975 7.480915 30 H 5.882220 7.109924 7.488787 8.855852 9.833728 16 17 18 19 20 16 C 0.000000 17 C 1.398488 0.000000 18 C 2.412499 1.395546 0.000000 19 C 2.780935 2.416321 1.393283 0.000000 20 H 3.868661 3.399914 2.150855 1.087728 0.000000 21 H 3.400805 2.157117 1.086890 2.150628 2.471465 22 H 2.160381 1.086568 2.158738 3.402788 4.298823 23 H 1.086994 2.157744 3.399100 3.867899 4.955625 24 H 2.142823 3.399550 3.875089 3.401904 4.303733 25 H 4.597735 4.826666 4.010679 2.619684 2.344850 26 H 4.136330 5.155990 5.154832 4.148841 4.634656 27 H 6.483068 7.348404 7.055552 5.813467 5.900116 28 H 6.460657 6.914701 6.221010 4.872074 4.574487 29 H 8.731824 9.115250 8.325394 6.999350 6.524459 30 H 11.126207 11.548350 10.743222 9.395566 8.867501 21 22 23 24 25 21 H 0.000000 22 H 2.490547 0.000000 23 H 4.301867 2.488736 0.000000 24 H 4.961945 4.293821 2.458323 0.000000 25 H 4.675009 5.891837 5.558409 3.828409 0.000000 26 H 6.170580 6.171050 4.608379 2.184381 3.061449 27 H 7.947447 8.406436 7.028625 4.610758 3.703872 28 H 6.889098 7.981132 7.274184 5.148486 2.391237 29 H 8.865741 10.156485 9.539590 7.423641 4.571861 30 H 11.258810 12.599633 11.906159 9.686458 6.888347 26 27 28 29 30 26 H 0.000000 27 H 2.430963 0.000000 28 H 3.703903 3.061412 0.000000 29 H 5.900909 4.635536 2.344015 0.000000 30 H 7.947744 6.171212 4.674571 2.471537 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2959704 0.1527011 0.1463222 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2788523664 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001054 0.001100 0.000002 Rot= 1.000000 -0.000059 0.000008 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110998595 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002105 0.000001148 -0.000007358 2 6 0.000000402 -0.000006712 0.000005077 3 6 0.000001546 0.000019305 0.000004819 4 6 0.000008517 -0.000006998 -0.000010960 5 6 0.000002650 -0.000002069 0.000008369 6 6 -0.000006692 0.000003058 0.000002388 7 1 0.000001434 -0.000001989 -0.000000117 8 1 -0.000000494 -0.000000036 -0.000001796 9 1 -0.000002984 -0.000001004 0.000002778 10 6 -0.000399922 -0.001349070 0.000076600 11 6 0.000404534 0.002815455 -0.000137573 12 6 0.000378856 -0.002815904 0.000171619 13 6 -0.000388884 0.001345834 -0.000119288 14 6 0.000021831 0.000007101 0.000004647 15 6 -0.000003896 -0.000006816 -0.000015441 16 6 -0.000010921 0.000003504 0.000015818 17 6 0.000015264 0.000005205 -0.000000006 18 6 -0.000007682 -0.000002806 -0.000016777 19 6 -0.000011496 -0.000005608 0.000010874 20 1 0.000001257 0.000001082 0.000001159 21 1 0.000000590 0.000001616 0.000003245 22 1 -0.000003198 -0.000001998 0.000000157 23 1 0.000000865 -0.000000357 -0.000001841 24 1 0.000002953 -0.000001386 -0.000005527 25 1 -0.000008041 0.000018235 -0.000009973 26 1 0.000001558 0.000015432 0.000014259 27 1 0.000004031 -0.000013167 -0.000006111 28 1 -0.000003941 -0.000019872 0.000009626 29 1 -0.000000785 -0.000001155 0.000000597 30 1 0.000000542 -0.000000028 0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815904 RMS 0.000473509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463128 RMS 0.000172236 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-05 DEPred=-2.79D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 9.4145D-01 1.7652D-01 Trust test= 9.99D-01 RLast= 5.88D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00213 0.01442 0.01766 0.01807 Eigenvalues --- 0.01961 0.02003 0.02010 0.02058 0.02062 Eigenvalues --- 0.02067 0.02088 0.02100 0.02121 0.02125 Eigenvalues --- 0.02134 0.02148 0.02156 0.02165 0.02167 Eigenvalues --- 0.02173 0.02231 0.02306 0.02532 0.02653 Eigenvalues --- 0.02764 0.14382 0.14762 0.15812 0.15846 Eigenvalues --- 0.15985 0.15996 0.15999 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16025 0.16074 0.16184 Eigenvalues --- 0.20413 0.21188 0.21841 0.21950 0.22001 Eigenvalues --- 0.22013 0.22532 0.22995 0.23265 0.23653 Eigenvalues --- 0.26747 0.27341 0.34454 0.34801 0.34953 Eigenvalues --- 0.35066 0.35073 0.35096 0.35145 0.35162 Eigenvalues --- 0.35171 0.35177 0.35188 0.35217 0.35226 Eigenvalues --- 0.35383 0.35752 0.37422 0.39482 0.41215 Eigenvalues --- 0.41290 0.42092 0.42286 0.44248 0.44860 Eigenvalues --- 0.45147 0.45297 0.45761 0.46404 0.47031 Eigenvalues --- 0.47088 0.54356 0.556001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.38519315D-08 EMin= 1.92369474D-03 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00130549 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00000 0.00000 2.63289 R2 2.63719 0.00000 0.00000 -0.00001 -0.00001 2.63719 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66058 0.00000 0.00000 -0.00001 -0.00001 2.66057 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66328 0.00001 0.00000 0.00001 0.00001 2.66329 R7 2.76743 0.00000 0.00000 -0.00002 -0.00001 2.76741 R8 2.62887 0.00000 0.00000 -0.00001 -0.00001 2.62886 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64276 0.00000 0.00000 0.00001 0.00001 2.64277 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.55518 -0.00001 0.00000 -0.00002 -0.00002 2.55516 R14 2.05938 0.00000 0.00000 0.00000 0.00000 2.05937 R15 2.75194 -0.00004 0.00000 -0.00008 -0.00008 2.75186 R16 2.05914 0.00001 0.00000 0.00002 0.00002 2.05916 R17 2.55520 -0.00001 0.00000 -0.00001 -0.00002 2.55518 R18 2.05913 0.00001 0.00000 0.00002 0.00002 2.05915 R19 2.76732 0.00000 0.00000 0.00000 0.00000 2.76732 R20 2.05943 0.00001 0.00000 0.00001 0.00001 2.05944 R21 2.66338 -0.00001 0.00000 -0.00001 -0.00001 2.66336 R22 2.66050 0.00001 0.00000 0.00002 0.00002 2.66052 R23 2.62887 0.00001 0.00000 0.00002 0.00002 2.62889 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64276 -0.00001 0.00000 -0.00001 -0.00001 2.64275 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63720 0.00001 0.00000 0.00001 0.00001 2.63721 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63292 -0.00001 0.00000 -0.00001 -0.00001 2.63291 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05550 A1 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A2 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A3 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A4 2.11750 0.00000 0.00000 0.00000 0.00000 2.11750 A5 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A6 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A7 2.05526 0.00000 0.00000 0.00001 0.00001 2.05527 A8 2.07439 0.00000 0.00000 -0.00002 -0.00002 2.07437 A9 2.15354 0.00000 0.00000 0.00001 0.00001 2.15355 A10 2.11088 0.00000 0.00000 -0.00001 -0.00001 2.11087 A11 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 A12 2.08145 0.00000 0.00000 0.00002 0.00002 2.08147 A13 2.10249 0.00000 0.00000 0.00000 0.00000 2.10250 A14 2.08688 0.00000 0.00000 0.00001 0.00001 2.08689 A15 2.09378 0.00000 0.00000 -0.00001 -0.00001 2.09377 A16 2.08418 0.00000 0.00000 0.00001 0.00001 2.08419 A17 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A18 2.09870 0.00000 0.00000 -0.00002 -0.00002 2.09869 A19 2.22088 0.00001 0.00000 0.00004 0.00004 2.22093 A20 2.00607 0.00000 0.00000 0.00001 0.00001 2.00608 A21 2.05591 -0.00001 0.00000 -0.00004 -0.00005 2.05586 A22 2.18855 -0.00003 -0.00001 -0.00012 -0.00012 2.18843 A23 2.07815 0.00005 0.00001 0.00004 0.00005 2.07820 A24 2.01486 0.00001 0.00000 0.00007 0.00007 2.01493 A25 2.18854 -0.00002 -0.00001 -0.00008 -0.00009 2.18845 A26 2.01475 0.00001 0.00000 0.00008 0.00008 2.01483 A27 2.07829 0.00004 0.00001 0.00001 0.00001 2.07830 A28 2.22074 -0.00002 0.00000 0.00000 0.00000 2.22074 A29 2.05586 0.00000 0.00000 -0.00001 -0.00001 2.05584 A30 2.00627 0.00001 0.00000 0.00002 0.00003 2.00630 A31 2.15353 -0.00001 0.00000 0.00001 0.00001 2.15354 A32 2.07443 0.00000 0.00000 -0.00001 -0.00001 2.07442 A33 2.05522 0.00001 0.00000 0.00000 0.00000 2.05523 A34 2.11088 0.00000 0.00000 0.00000 0.00000 2.11089 A35 2.09081 0.00000 0.00000 -0.00001 -0.00001 2.09081 A36 2.08140 0.00001 0.00000 0.00000 0.00000 2.08141 A37 2.10253 0.00000 0.00000 -0.00001 -0.00001 2.10253 A38 2.08684 0.00000 0.00000 -0.00001 -0.00001 2.08683 A39 2.09378 0.00000 0.00000 0.00001 0.00001 2.09380 A40 2.08412 0.00000 0.00000 0.00000 0.00000 2.08413 A41 2.09869 0.00000 0.00000 0.00002 0.00002 2.09871 A42 2.10035 0.00000 0.00000 -0.00002 -0.00002 2.10033 A43 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A44 2.09724 0.00000 0.00000 -0.00002 -0.00002 2.09722 A45 2.08994 0.00000 0.00000 0.00002 0.00002 2.08995 A46 2.11752 0.00000 0.00000 -0.00001 -0.00001 2.11752 A47 2.07648 0.00000 0.00000 0.00001 0.00001 2.07648 A48 2.08917 0.00000 0.00000 0.00000 0.00000 2.08918 D1 0.00239 0.00000 0.00000 0.00006 0.00005 0.00245 D2 3.13860 0.00000 0.00000 0.00004 0.00004 3.13864 D3 -3.13944 0.00000 0.00000 0.00003 0.00003 -3.13941 D4 -0.00324 0.00000 0.00000 0.00002 0.00002 -0.00322 D5 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D6 3.13965 0.00000 0.00000 -0.00003 -0.00003 3.13962 D7 -3.13704 0.00000 0.00000 0.00002 0.00002 -3.13701 D8 -0.00170 0.00000 0.00000 -0.00001 -0.00001 -0.00171 D9 -0.01101 0.00000 0.00000 -0.00009 -0.00009 -0.01110 D10 3.13163 0.00000 0.00000 0.00004 0.00004 3.13167 D11 3.13593 0.00000 0.00000 -0.00007 -0.00007 3.13585 D12 -0.00462 0.00000 0.00000 0.00006 0.00006 -0.00456 D13 0.01325 0.00000 0.00000 0.00006 0.00006 0.01331 D14 -3.11479 0.00000 0.00000 0.00009 0.00009 -3.11470 D15 -3.12945 0.00000 0.00000 -0.00007 -0.00007 -3.12952 D16 0.02570 0.00000 0.00000 -0.00004 -0.00004 0.02566 D17 -2.97697 -0.00001 0.00000 -0.00029 -0.00029 -2.97727 D18 0.13640 0.00000 0.00000 0.00000 0.00000 0.13640 D19 0.16573 0.00000 0.00000 -0.00016 -0.00016 0.16557 D20 -3.00408 0.00001 0.00000 0.00013 0.00014 -3.00395 D21 -0.00693 0.00000 0.00000 -0.00001 -0.00001 -0.00694 D22 -3.14050 0.00000 0.00000 0.00001 0.00001 -3.14049 D23 3.12118 0.00000 0.00000 -0.00004 -0.00004 3.12114 D24 -0.01239 0.00000 0.00000 -0.00003 -0.00003 -0.01242 D25 -0.00206 0.00000 0.00000 -0.00002 -0.00002 -0.00209 D26 -3.13741 0.00000 0.00000 0.00001 0.00001 -3.13740 D27 3.13147 0.00000 0.00000 -0.00004 -0.00004 3.13144 D28 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D29 -3.12353 0.00036 0.00002 -0.00031 -0.00029 -3.12383 D30 0.08218 -0.00038 -0.00002 -0.00019 -0.00021 0.08197 D31 0.04699 0.00035 0.00002 -0.00061 -0.00059 0.04639 D32 -3.03048 -0.00039 -0.00002 -0.00049 -0.00051 -3.03099 D33 0.56549 -0.00146 0.00000 0.00000 0.00000 0.56549 D34 -2.63772 -0.00074 0.00003 0.00001 0.00004 -2.63768 D35 -2.63817 -0.00074 0.00003 -0.00012 -0.00008 -2.63825 D36 0.44181 -0.00003 0.00007 -0.00011 -0.00004 0.44177 D37 -3.12177 0.00036 0.00002 -0.00031 -0.00029 -3.12206 D38 0.04824 0.00035 0.00002 -0.00076 -0.00075 0.04750 D39 0.08349 -0.00038 -0.00001 -0.00032 -0.00034 0.08316 D40 -3.02968 -0.00039 -0.00002 -0.00077 -0.00079 -3.03047 D41 0.17087 -0.00001 0.00001 -0.00170 -0.00169 0.16918 D42 -2.97319 -0.00001 0.00001 -0.00163 -0.00162 -2.97481 D43 -2.99845 0.00000 0.00001 -0.00126 -0.00125 -2.99970 D44 0.14068 0.00000 0.00001 -0.00119 -0.00117 0.13950 D45 -3.13102 0.00000 0.00000 -0.00008 -0.00008 -3.13110 D46 0.02483 0.00000 0.00000 -0.00021 -0.00021 0.02462 D47 0.01301 0.00000 0.00000 -0.00015 -0.00015 0.01286 D48 -3.11432 0.00000 0.00000 -0.00028 -0.00028 -3.11461 D49 3.13296 0.00000 0.00000 0.00007 0.00007 3.13303 D50 -0.00353 0.00000 0.00000 -0.00001 -0.00001 -0.00354 D51 -0.01096 0.00000 0.00000 0.00014 0.00014 -0.01081 D52 3.13573 0.00000 0.00000 0.00006 0.00006 3.13580 D53 -0.00684 0.00000 0.00000 0.00010 0.00010 -0.00674 D54 -3.14014 0.00000 0.00000 -0.00004 -0.00004 -3.14018 D55 3.12057 0.00000 0.00000 0.00023 0.00023 3.12079 D56 -0.01273 0.00000 0.00000 0.00009 0.00009 -0.01264 D57 -0.00183 0.00000 0.00000 -0.00002 -0.00002 -0.00185 D58 -3.13719 0.00000 0.00000 -0.00007 -0.00007 -3.13726 D59 3.13144 0.00000 0.00000 0.00011 0.00011 3.13155 D60 -0.00392 0.00000 0.00000 0.00006 0.00006 -0.00386 D61 0.00390 0.00000 0.00000 0.00001 0.00001 0.00390 D62 -3.13718 0.00000 0.00000 -0.00002 -0.00002 -3.13720 D63 3.13925 0.00000 0.00000 0.00006 0.00006 3.13931 D64 -0.00182 0.00000 0.00000 0.00003 0.00003 -0.00179 D65 0.00266 0.00000 0.00000 -0.00007 -0.00007 0.00259 D66 3.13912 0.00000 0.00000 0.00001 0.00001 3.13913 D67 -3.13945 0.00000 0.00000 -0.00004 -0.00004 -3.13949 D68 -0.00299 0.00000 0.00000 0.00004 0.00004 -0.00295 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004937 0.001800 NO RMS Displacement 0.001306 0.001200 NO Predicted change in Energy=-4.828716D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088068 0.535126 0.031155 2 6 0 0.122551 0.597460 1.422597 3 6 0 1.219442 0.098492 2.150664 4 6 0 2.279888 -0.480825 1.425319 5 6 0 2.247312 -0.540988 0.035870 6 6 0 1.152505 -0.032646 -0.670369 7 1 0 1.129001 -0.085005 -1.755425 8 1 0 3.076965 -0.993703 -0.501047 9 1 0 3.131001 -0.898773 1.954949 10 6 0 1.204655 0.203254 3.611288 11 6 0 2.225277 -0.052430 4.460538 12 6 0 2.159274 0.045342 5.911975 13 6 0 1.064980 -0.207516 6.664886 14 6 0 0.946867 -0.100563 8.120595 15 6 0 1.935996 0.481995 8.938292 16 6 0 1.776443 0.545851 10.318783 17 6 0 0.622262 0.037888 10.923423 18 6 0 -0.372772 -0.533528 10.129094 19 6 0 -0.211243 -0.599386 8.746781 20 1 0 -0.989821 -1.048188 8.133970 21 1 0 -1.276555 -0.928366 10.585829 22 1 0 0.499540 0.093250 12.001618 23 1 0 2.552987 1.001290 10.927969 24 1 0 2.831379 0.900032 8.487551 25 1 0 0.166214 -0.553653 6.154893 26 1 0 3.098026 0.290863 6.407773 27 1 0 3.204661 -0.299961 4.052004 28 1 0 0.263861 0.550825 4.037557 29 1 0 -0.709290 1.043831 1.962910 30 1 0 -0.770795 0.930032 -0.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.441921 1.407914 0.000000 4 C 2.789252 2.411806 1.409354 0.000000 5 C 2.412547 2.780950 2.436762 1.391133 0.000000 6 C 1.395538 2.416266 2.824873 2.421521 1.398495 7 H 2.158697 3.402722 3.911442 3.405634 2.160388 8 H 3.399127 3.867915 3.416848 2.146919 1.086993 9 H 3.875113 3.401894 2.164925 1.086086 2.142845 10 C 3.764872 2.473199 1.464450 2.530326 3.797979 11 C 4.953011 3.751386 2.523886 3.065789 4.451614 12 C 6.254105 4.960603 3.877314 4.519013 5.905941 13 C 6.746278 5.386813 4.527218 5.385514 6.741882 14 C 8.159699 6.784535 5.979465 6.837271 8.200483 15 C 9.096964 7.732243 6.836111 7.582219 8.966411 16 C 10.425259 9.048765 8.199301 8.966673 10.350905 17 C 10.916690 9.530400 8.793270 9.655608 11.023371 18 C 10.164781 8.793610 8.160266 9.099180 10.427755 19 C 8.794251 7.428831 6.785474 7.734572 9.051402 20 H 8.326124 6.999147 6.480406 7.484577 8.735875 21 H 10.742679 9.394172 8.856436 9.836846 11.129661 22 H 11.985681 10.597738 9.877225 10.740452 12.109340 23 H 11.181846 9.819480 8.923814 9.621413 11.004993 24 H 8.897727 7.572508 6.587635 7.217065 8.593520 25 H 6.220267 4.870482 4.191472 5.180907 6.463248 26 H 7.055549 5.813728 4.657152 5.107808 6.482040 27 H 5.155362 4.149524 2.777580 2.790590 4.135692 28 H 4.010288 2.619191 2.162893 3.457232 4.597786 29 H 2.150869 1.087725 2.156137 3.398348 3.868673 30 H 1.086885 2.150637 3.421454 3.876114 3.400835 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 2.157741 2.488726 0.000000 9 H 3.399547 4.293844 2.458424 0.000000 10 C 4.288468 5.374981 4.674350 2.769248 0.000000 11 C 5.241893 6.311979 5.121396 2.795463 1.352135 12 C 6.659348 7.737407 6.561144 4.182542 2.495875 13 C 7.337861 8.421445 7.484435 5.189392 3.084267 14 C 8.793631 9.877712 8.925678 6.589596 4.526877 15 C 9.654278 10.739102 9.621882 7.218146 5.384192 16 C 11.022042 12.107999 11.005921 8.595085 6.740534 17 C 11.606125 12.689565 11.730654 9.359734 7.337155 18 C 10.918138 11.987421 11.185362 8.900925 6.746326 19 C 9.532246 10.599866 9.822938 7.575567 5.387234 20 H 9.117964 10.159589 9.544906 7.428580 5.180394 21 H 11.550093 12.601766 11.911181 9.691209 7.488738 22 H 12.689424 13.772590 12.811761 10.432845 8.420625 23 H 11.728248 12.809225 11.613653 9.190180 7.482558 24 H 9.357136 10.430097 9.189202 6.782356 5.187453 25 H 6.915809 7.982463 7.277888 5.152533 2.849771 26 H 7.347776 8.405721 7.027258 4.609118 3.378292 27 H 5.155930 6.170964 4.607370 2.182119 2.108905 28 H 4.826458 5.891637 5.558601 3.828719 1.089773 29 H 3.399888 4.298790 4.955639 4.303674 2.662124 30 H 2.157104 2.490478 4.301864 4.961965 4.623466 11 12 13 14 15 11 C 0.000000 12 C 1.456222 0.000000 13 C 2.495894 1.352143 0.000000 14 C 3.877198 2.523732 1.464404 0.000000 15 C 4.518802 3.065797 2.530310 1.409390 0.000000 16 C 5.905795 4.451632 3.797987 2.436817 1.391147 17 C 6.659331 5.241858 4.288515 2.824956 2.421544 18 C 6.254105 4.952821 3.764857 2.441919 2.789213 19 C 4.960611 3.751153 2.473175 1.407888 2.411783 20 H 4.982217 4.006229 2.662169 2.156138 3.398353 21 H 7.109802 5.882002 4.623441 3.421438 3.876079 22 H 7.737395 6.311954 5.375025 3.911522 3.405657 23 H 6.560897 5.121430 4.674318 3.416877 2.146895 24 H 4.182269 2.795677 2.769284 2.165002 1.086109 25 H 2.713264 2.095254 1.089809 2.163029 3.457167 26 H 2.161311 1.089657 2.108973 2.777492 2.791123 27 H 1.089663 2.161379 3.378451 4.657341 5.108500 28 H 2.095228 2.713217 2.849514 4.190705 5.178607 29 H 4.006447 4.982043 5.179043 6.478394 7.481253 30 H 5.882233 7.109759 7.488314 8.855370 9.834013 16 17 18 19 20 16 C 0.000000 17 C 1.398481 0.000000 18 C 2.412502 1.395553 0.000000 19 C 2.780944 2.416323 1.393276 0.000000 20 H 3.868667 3.399915 2.150847 1.087725 0.000000 21 H 3.400798 2.157110 1.086889 2.150632 2.471475 22 H 2.160385 1.086568 2.158733 3.402781 4.298812 23 H 1.086993 2.157745 3.399108 3.867908 4.955631 24 H 2.142836 3.399553 3.875093 3.401912 4.303737 25 H 4.597795 4.826673 4.010633 2.619628 2.344723 26 H 4.136133 5.156015 5.155025 4.149067 4.635009 27 H 6.482879 7.348423 7.055749 5.813689 5.900506 28 H 6.460784 6.914239 6.219963 4.870883 4.572653 29 H 8.731979 9.114590 8.323933 6.997794 6.522057 30 H 11.126345 11.547768 10.741953 9.394263 8.865514 21 22 23 24 25 21 H 0.000000 22 H 2.490517 0.000000 23 H 4.301864 2.488756 0.000000 24 H 4.961949 4.293838 2.458332 0.000000 25 H 4.674953 5.891840 5.558487 3.828524 0.000000 26 H 6.170870 6.171084 4.608030 2.183497 3.061483 27 H 7.947771 8.406465 7.028287 4.610140 3.703871 28 H 6.887725 7.980676 7.274668 5.149421 2.390088 29 H 8.863751 10.155813 9.540259 7.424820 4.570688 30 H 11.257057 12.599029 11.906760 9.687461 6.887433 26 27 28 29 30 26 H 0.000000 27 H 2.431068 0.000000 28 H 3.703782 3.061430 0.000000 29 H 5.900799 4.635634 2.343979 0.000000 30 H 7.947711 6.171356 4.674542 2.471541 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2958223 0.1527164 0.1463221 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2875263995 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000014 -0.000023 -0.000001 Rot= 1.000000 0.000003 -0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110998640 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002821 -0.000000130 -0.000003854 2 6 0.000001988 -0.000000471 0.000001740 3 6 -0.000005650 0.000000078 0.000005023 4 6 0.000003832 -0.000001546 -0.000006577 5 6 0.000001925 -0.000002374 0.000004939 6 6 -0.000004728 0.000000983 -0.000000096 7 1 0.000001114 -0.000000500 -0.000000145 8 1 -0.000000095 0.000000013 -0.000000868 9 1 0.000000230 0.000000770 0.000001109 10 6 -0.000402975 -0.001367525 0.000065966 11 6 0.000413996 0.002835942 -0.000166948 12 6 0.000383336 -0.002836924 0.000203307 13 6 -0.000391007 0.001370292 -0.000107820 14 6 0.000010086 0.000003467 0.000000220 15 6 -0.000004959 -0.000002670 -0.000003345 16 6 -0.000002559 -0.000001413 0.000003597 17 6 0.000004805 0.000003707 0.000000307 18 6 -0.000002296 -0.000002414 -0.000007252 19 6 -0.000005304 0.000000623 0.000006359 20 1 0.000000507 0.000000148 -0.000000640 21 1 0.000000073 0.000000795 0.000001726 22 1 -0.000002121 -0.000000306 -0.000000160 23 1 0.000000333 0.000000705 -0.000001253 24 1 0.000000325 0.000001991 0.000001563 25 1 -0.000000698 -0.000001455 -0.000000128 26 1 -0.000001283 -0.000001368 0.000002405 27 1 -0.000002296 -0.000000782 -0.000001745 28 1 0.000000226 0.000000924 0.000002668 29 1 0.000000217 -0.000000160 -0.000000018 30 1 0.000000156 -0.000000401 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836924 RMS 0.000477935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001461193 RMS 0.000171826 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.43D-08 DEPred=-4.83D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 3.33D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00204 0.00221 0.01442 0.01766 0.01811 Eigenvalues --- 0.01965 0.02001 0.02009 0.02061 0.02063 Eigenvalues --- 0.02068 0.02087 0.02100 0.02119 0.02126 Eigenvalues --- 0.02134 0.02148 0.02156 0.02165 0.02167 Eigenvalues --- 0.02173 0.02234 0.02307 0.02573 0.02663 Eigenvalues --- 0.02742 0.14350 0.14514 0.15812 0.15836 Eigenvalues --- 0.15944 0.15994 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16005 0.16029 0.16064 0.16174 Eigenvalues --- 0.20067 0.21147 0.21842 0.21950 0.22005 Eigenvalues --- 0.22025 0.22535 0.23057 0.23226 0.23664 Eigenvalues --- 0.27224 0.27339 0.34461 0.34800 0.34946 Eigenvalues --- 0.35067 0.35072 0.35106 0.35143 0.35162 Eigenvalues --- 0.35170 0.35177 0.35186 0.35217 0.35223 Eigenvalues --- 0.35382 0.35695 0.37329 0.39350 0.41217 Eigenvalues --- 0.41300 0.42037 0.42226 0.43915 0.44855 Eigenvalues --- 0.45148 0.45302 0.45757 0.46403 0.47031 Eigenvalues --- 0.47096 0.54419 0.556011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.38109232D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92023 0.07977 Iteration 1 RMS(Cart)= 0.00023751 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00001 0.00001 2.63289 R2 2.63719 0.00000 0.00000 -0.00001 -0.00001 2.63718 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66329 0.00000 0.00000 0.00001 0.00001 2.66331 R7 2.76741 0.00000 0.00000 0.00000 0.00000 2.76741 R8 2.62886 0.00000 0.00000 -0.00001 -0.00001 2.62885 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64277 0.00000 0.00000 0.00001 0.00001 2.64278 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.55516 0.00000 0.00000 0.00000 0.00000 2.55517 R14 2.05937 0.00000 0.00000 0.00000 0.00000 2.05938 R15 2.75186 0.00000 0.00001 0.00000 0.00001 2.75187 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.55518 0.00000 0.00000 0.00000 0.00000 2.55518 R18 2.05915 0.00000 0.00000 0.00000 0.00000 2.05916 R19 2.76732 0.00000 0.00000 0.00000 0.00000 2.76733 R20 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R21 2.66336 0.00000 0.00000 -0.00001 -0.00001 2.66335 R22 2.66052 0.00000 0.00000 0.00001 0.00001 2.66053 R23 2.62889 0.00000 0.00000 0.00001 0.00001 2.62889 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64275 0.00000 0.00000 -0.00001 -0.00001 2.64274 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63721 0.00000 0.00000 0.00001 0.00001 2.63722 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A2 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11750 0.00000 0.00000 0.00000 0.00000 2.11751 A5 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A6 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A7 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A8 2.07437 0.00000 0.00000 -0.00001 -0.00001 2.07436 A9 2.15355 0.00000 0.00000 0.00001 0.00001 2.15356 A10 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A11 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A12 2.08147 0.00000 0.00000 0.00001 0.00000 2.08148 A13 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A14 2.08689 0.00000 0.00000 0.00001 0.00001 2.08690 A15 2.09377 0.00000 0.00000 -0.00001 -0.00001 2.09376 A16 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A17 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A18 2.09869 0.00000 0.00000 -0.00001 0.00000 2.09868 A19 2.22093 0.00000 0.00000 0.00003 0.00003 2.22096 A20 2.00608 0.00000 0.00000 0.00000 0.00000 2.00608 A21 2.05586 0.00000 0.00000 -0.00003 -0.00003 2.05583 A22 2.18843 0.00001 0.00001 -0.00003 -0.00002 2.18841 A23 2.07820 0.00004 0.00000 0.00000 0.00000 2.07820 A24 2.01493 -0.00001 -0.00001 0.00003 0.00002 2.01495 A25 2.18845 0.00001 0.00001 0.00000 0.00001 2.18846 A26 2.01483 -0.00001 -0.00001 0.00003 0.00002 2.01486 A27 2.07830 0.00003 0.00000 -0.00003 -0.00003 2.07827 A28 2.22074 0.00001 0.00000 0.00000 0.00000 2.22073 A29 2.05584 0.00000 0.00000 0.00000 0.00001 2.05585 A30 2.00630 0.00000 0.00000 0.00000 0.00000 2.00630 A31 2.15354 0.00001 0.00000 0.00001 0.00001 2.15355 A32 2.07442 -0.00001 0.00000 -0.00001 -0.00001 2.07440 A33 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 A34 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A35 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A36 2.08141 0.00000 0.00000 0.00000 0.00000 2.08140 A37 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A38 2.08683 0.00000 0.00000 -0.00001 -0.00001 2.08682 A39 2.09380 0.00000 0.00000 0.00001 0.00001 2.09381 A40 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A41 2.09871 0.00000 0.00000 0.00001 0.00001 2.09872 A42 2.10033 0.00000 0.00000 -0.00002 -0.00002 2.10032 A43 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A44 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09721 A45 2.08995 0.00000 0.00000 0.00002 0.00002 2.08997 A46 2.11752 0.00000 0.00000 0.00000 0.00000 2.11752 A47 2.07648 0.00000 0.00000 0.00000 -0.00001 2.07648 A48 2.08918 0.00000 0.00000 0.00001 0.00001 2.08918 D1 0.00245 0.00000 0.00000 0.00002 0.00001 0.00246 D2 3.13864 0.00000 0.00000 0.00002 0.00002 3.13866 D3 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D4 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D5 0.00431 0.00000 0.00000 -0.00002 -0.00002 0.00429 D6 3.13962 0.00000 0.00000 0.00000 0.00000 3.13961 D7 -3.13701 0.00000 0.00000 -0.00001 -0.00001 -3.13702 D8 -0.00171 0.00000 0.00000 0.00001 0.00001 -0.00170 D9 -0.01110 0.00000 0.00001 0.00001 0.00002 -0.01108 D10 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D11 3.13585 0.00000 0.00001 0.00001 0.00002 3.13587 D12 -0.00456 0.00000 0.00000 0.00000 -0.00001 -0.00457 D13 0.01331 0.00000 0.00000 -0.00003 -0.00004 0.01327 D14 -3.11470 0.00000 -0.00001 -0.00006 -0.00006 -3.11476 D15 -3.12952 0.00000 0.00001 -0.00002 -0.00002 -3.12953 D16 0.02566 0.00000 0.00000 -0.00005 -0.00004 0.02562 D17 -2.97727 0.00000 0.00002 -0.00024 -0.00022 -2.97749 D18 0.13640 0.00000 0.00000 -0.00021 -0.00021 0.13619 D19 0.16557 0.00000 0.00001 -0.00025 -0.00024 0.16533 D20 -3.00395 0.00000 -0.00001 -0.00022 -0.00023 -3.00418 D21 -0.00694 0.00000 0.00000 0.00003 0.00003 -0.00691 D22 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14050 D23 3.12114 0.00000 0.00000 0.00005 0.00005 3.12119 D24 -0.01242 0.00000 0.00000 0.00002 0.00002 -0.01239 D25 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00208 D26 -3.13740 0.00000 0.00000 -0.00002 -0.00002 -3.13741 D27 3.13144 0.00000 0.00000 0.00003 0.00004 3.13147 D28 -0.00387 0.00000 0.00000 0.00001 0.00001 -0.00386 D29 -3.12383 0.00037 0.00002 -0.00002 0.00000 -3.12382 D30 0.08197 -0.00037 0.00002 -0.00007 -0.00006 0.08192 D31 0.04639 0.00037 0.00005 -0.00005 0.00000 0.04639 D32 -3.03099 -0.00037 0.00004 -0.00011 -0.00007 -3.03106 D33 0.56549 -0.00146 0.00000 0.00000 0.00000 0.56549 D34 -2.63768 -0.00074 0.00000 -0.00003 -0.00003 -2.63771 D35 -2.63825 -0.00074 0.00001 0.00005 0.00006 -2.63819 D36 0.44177 -0.00002 0.00000 0.00003 0.00003 0.44180 D37 -3.12206 0.00037 0.00002 -0.00005 -0.00003 -3.12208 D38 0.04750 0.00037 0.00006 0.00002 0.00008 0.04757 D39 0.08316 -0.00037 0.00003 -0.00003 0.00000 0.08316 D40 -3.03047 -0.00037 0.00006 0.00004 0.00011 -3.03037 D41 0.16918 0.00000 0.00013 0.00036 0.00050 0.16968 D42 -2.97481 0.00000 0.00013 0.00036 0.00049 -2.97432 D43 -2.99970 0.00000 0.00010 0.00030 0.00040 -2.99930 D44 0.13950 0.00000 0.00009 0.00029 0.00038 0.13988 D45 -3.13110 0.00000 0.00001 0.00002 0.00003 -3.13107 D46 0.02462 0.00000 0.00002 0.00006 0.00007 0.02469 D47 0.01286 0.00000 0.00001 0.00003 0.00004 0.01290 D48 -3.11461 0.00000 0.00002 0.00007 0.00009 -3.11452 D49 3.13303 0.00000 -0.00001 -0.00003 -0.00004 3.13299 D50 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D51 -0.01081 0.00000 -0.00001 -0.00004 -0.00005 -0.01087 D52 3.13580 0.00000 -0.00001 -0.00001 -0.00001 3.13579 D53 -0.00674 0.00000 -0.00001 0.00000 -0.00001 -0.00676 D54 -3.14018 0.00000 0.00000 0.00001 0.00001 -3.14016 D55 3.12079 0.00000 -0.00002 -0.00004 -0.00006 3.12074 D56 -0.01264 0.00000 -0.00001 -0.00002 -0.00003 -0.01267 D57 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D58 -3.13726 0.00000 0.00001 0.00000 0.00000 -3.13726 D59 3.13155 0.00000 -0.00001 -0.00003 -0.00004 3.13152 D60 -0.00386 0.00000 0.00000 -0.00002 -0.00002 -0.00388 D61 0.00390 0.00000 0.00000 0.00000 0.00000 0.00391 D62 -3.13720 0.00000 0.00000 0.00000 0.00001 -3.13719 D63 3.13931 0.00000 0.00000 -0.00001 -0.00001 3.13930 D64 -0.00179 0.00000 0.00000 -0.00001 -0.00001 -0.00180 D65 0.00259 0.00000 0.00001 0.00003 0.00003 0.00262 D66 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D67 -3.13949 0.00000 0.00000 0.00003 0.00003 -3.13946 D68 -0.00295 0.00000 0.00000 -0.00001 -0.00002 -0.00297 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-4.109120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4094 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4645 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3521 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4562 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3521 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4644 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4094 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4079 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0898 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7473 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3239 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.704 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9714 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8524 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3892 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.944 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7919 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2597 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4642 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5701 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9641 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3376 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2459 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2498 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.9397 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7923 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.3879 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.072 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.447 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.389 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.4415 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.0781 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2389 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7912 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.9525 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3887 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8553 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7559 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9449 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7943 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2559 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.466 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5667 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9657 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4118 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2471 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3401 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0926 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1619 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7455 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3248 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9736 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.701 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1401 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8308 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8751 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1844 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2472 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8868 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7375 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0979 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6359 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4315 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6712 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2614 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7625 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4591 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3082 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.4703 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.5848 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.8151 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.4866 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.1135 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3976 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.937 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8281 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7114 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1196 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7596 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.418 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2219 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.982 -DE/DX = 0.0004 ! ! D30 D(3,10,11,27) 4.6968 -DE/DX = -0.0004 ! ! D31 D(28,10,11,12) 2.658 -DE/DX = 0.0004 ! ! D32 D(28,10,11,27) -173.6632 -DE/DX = -0.0004 ! ! D33 D(10,11,12,13) 32.4 -DE/DX = -0.0015 ! ! D34 D(10,11,12,26) -151.1278 -DE/DX = -0.0007 ! ! D35 D(27,11,12,13) -151.1606 -DE/DX = -0.0007 ! ! D36 D(27,11,12,26) 25.3116 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.8806 -DE/DX = 0.0004 ! ! D38 D(11,12,13,25) 2.7213 -DE/DX = 0.0004 ! ! D39 D(26,12,13,14) 4.7647 -DE/DX = -0.0004 ! ! D40 D(26,12,13,25) -173.6333 -DE/DX = -0.0004 ! ! D41 D(12,13,14,15) 9.693 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.444 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.8701 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.9929 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.399 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.4106 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7366 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4538 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.5097 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2028 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6196 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6679 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3864 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9189 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8083 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7242 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1057 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7518 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4249 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2212 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2237 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7483 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8694 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.1026 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1484 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8588 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8795 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01350707 RMS(Int)= 0.00369352 Iteration 2 RMS(Cart)= 0.00015116 RMS(Int)= 0.00369316 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369316 Iteration 1 RMS(Cart)= 0.00689765 RMS(Int)= 0.00187513 Iteration 2 RMS(Cart)= 0.00351242 RMS(Int)= 0.00209631 Iteration 3 RMS(Cart)= 0.00178555 RMS(Int)= 0.00234799 Iteration 4 RMS(Cart)= 0.00090690 RMS(Int)= 0.00250081 Iteration 5 RMS(Cart)= 0.00046042 RMS(Int)= 0.00258356 Iteration 6 RMS(Cart)= 0.00023369 RMS(Int)= 0.00262674 Iteration 7 RMS(Cart)= 0.00011860 RMS(Int)= 0.00264894 Iteration 8 RMS(Cart)= 0.00006019 RMS(Int)= 0.00266028 Iteration 9 RMS(Cart)= 0.00003054 RMS(Int)= 0.00266605 Iteration 10 RMS(Cart)= 0.00001550 RMS(Int)= 0.00266899 Iteration 11 RMS(Cart)= 0.00000787 RMS(Int)= 0.00267048 Iteration 12 RMS(Cart)= 0.00000399 RMS(Int)= 0.00267123 Iteration 13 RMS(Cart)= 0.00000203 RMS(Int)= 0.00267162 Iteration 14 RMS(Cart)= 0.00000103 RMS(Int)= 0.00267181 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.00267191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106166 0.560155 0.019577 2 6 0 0.135347 0.624998 1.411029 3 6 0 1.217464 0.103642 2.145531 4 6 0 2.268354 -0.500657 1.426634 5 6 0 2.241106 -0.563388 0.037186 6 6 0 1.161163 -0.032664 -0.675496 7 1 0 1.141714 -0.087059 -1.760533 8 1 0 3.063143 -1.035570 -0.494690 9 1 0 3.107524 -0.936000 1.961324 10 6 0 1.197983 0.212166 3.605824 11 6 0 2.208543 -0.064201 4.460640 12 6 0 2.142660 0.056676 5.910359 13 6 0 1.057673 -0.216313 6.669712 14 6 0 0.944340 -0.105602 8.125523 15 6 0 1.924431 0.502085 8.935807 16 6 0 1.770250 0.568432 10.316796 17 6 0 0.630440 0.037904 10.929313 18 6 0 -0.355707 -0.558650 10.142369 19 6 0 -0.199519 -0.626952 8.759565 20 1 0 -0.971052 -1.095392 8.152534 21 1 0 -1.248382 -0.971222 10.605276 22 1 0 0.511777 0.095250 12.007860 23 1 0 2.539583 1.043471 10.920167 24 1 0 2.808208 0.937750 8.478848 25 1 0 0.164093 -0.583943 6.165636 26 1 0 3.081223 0.309540 6.402820 27 1 0 3.187270 -0.319677 4.055433 28 1 0 0.263112 0.581639 4.026727 29 1 0 -0.689030 1.090912 1.946296 30 1 0 -0.741200 0.972672 -0.521866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.441939 1.407935 0.000000 4 C 2.789300 2.411858 1.409383 0.000000 5 C 2.412598 2.780994 2.436779 1.391131 0.000000 6 C 1.395557 2.416279 2.824879 2.421537 1.398521 7 H 2.158712 3.402735 3.911450 3.405645 2.160404 8 H 3.399195 3.867976 3.416885 2.146930 1.087011 9 H 3.875179 3.401966 2.164975 1.086104 2.142855 10 C 3.764882 2.473207 1.464450 2.530352 3.797996 11 C 4.953065 3.751435 2.523914 3.065821 4.451651 12 C 6.253168 4.959462 3.877128 4.519978 5.906635 13 C 6.762586 5.404834 4.538295 5.388549 6.746212 14 C 8.176316 6.802402 5.989882 6.839897 8.204412 15 C 9.099925 7.735517 6.838598 7.583631 8.967775 16 C 10.430818 9.054766 8.203120 8.968056 10.352444 17 C 10.934805 9.549216 8.803621 9.657832 11.026977 18 C 10.194899 8.824877 8.176975 9.102367 10.433513 19 C 8.825535 7.461937 6.803460 7.738102 9.057626 20 H 8.369363 7.044981 6.504720 7.489005 8.744134 21 H 10.781324 9.433812 8.877107 9.840545 11.136759 22 H 12.004149 10.616739 9.887548 10.742579 12.112862 23 H 11.179355 9.817289 8.923313 9.622113 11.005015 24 H 8.888357 7.562808 6.583093 7.217630 8.592828 25 H 6.251908 4.905981 4.212316 5.185845 6.470881 26 H 7.046955 5.804798 4.651936 5.106819 6.479900 27 H 5.153197 4.147230 2.776160 2.790652 4.135327 28 H 4.010280 2.619175 2.162907 3.457288 4.597824 29 H 2.150881 1.087743 2.156180 3.398420 3.868735 30 H 1.086903 2.150650 3.421488 3.876179 3.400908 6 7 8 9 10 6 C 0.000000 7 H 1.086574 0.000000 8 H 2.157786 2.488759 0.000000 9 H 3.399582 4.293871 2.458432 0.000000 10 C 4.288473 5.374988 4.674387 2.769298 0.000000 11 C 5.241936 6.312023 5.121445 2.795492 1.352154 12 C 6.659189 7.737256 6.562389 4.184644 2.495490 13 C 7.348232 8.431655 7.484768 5.185437 3.096884 14 C 8.803992 9.888044 8.925371 6.585308 4.537950 15 C 9.656381 10.741110 9.622647 7.218810 5.387068 16 C 11.025551 12.111424 11.006027 8.594505 6.744742 17 C 11.617153 12.700756 11.729375 9.354638 7.347514 18 C 10.936350 12.005988 11.183158 8.891898 6.762730 19 C 9.551179 10.618986 9.821058 7.566249 5.405384 20 H 9.143842 10.185746 9.542159 7.415610 5.204516 21 H 11.573358 12.625670 11.908092 9.679518 7.508491 22 H 12.700614 13.784002 12.810230 10.427572 8.430821 23 H 11.726786 12.807509 11.614452 9.192482 7.482684 24 H 9.351817 10.424604 9.191484 6.788126 5.183210 25 H 6.935354 8.001674 7.277939 5.144314 2.873212 26 H 7.342091 8.399960 7.027468 4.612911 3.373316 27 H 5.154530 6.169592 4.607769 2.184377 2.107669 28 H 4.826465 5.891645 5.558665 3.828811 1.089795 29 H 3.399917 4.298817 4.955719 4.303768 2.662150 30 H 2.157149 2.490521 4.301954 4.962050 4.623486 11 12 13 14 15 11 C 0.000000 12 C 1.456241 0.000000 13 C 2.495524 1.352160 0.000000 14 C 3.877022 2.523739 1.464407 0.000000 15 C 4.519792 3.065836 2.530327 1.409405 0.000000 16 C 5.906512 4.451659 3.798001 2.436827 1.391152 17 C 6.659172 5.241857 4.288514 2.824954 2.421558 18 C 6.253151 4.952814 3.764862 2.441933 2.789261 19 C 4.959457 3.751150 2.473185 1.407917 2.411836 20 H 4.980287 4.006221 2.662192 2.156186 3.398422 21 H 7.108416 5.882006 4.623467 3.421476 3.876146 22 H 7.737246 6.311956 5.375025 3.911520 3.405674 23 H 6.562165 5.121473 4.674342 3.416899 2.146903 24 H 4.184436 2.795780 2.769333 2.165047 1.086129 25 H 2.712364 2.095300 1.089830 2.163043 3.457180 26 H 2.161786 1.089661 2.107726 2.776026 2.791284 27 H 1.089664 2.161852 3.373473 4.652118 5.107652 28 H 2.095255 2.712260 2.872877 4.211473 5.183183 29 H 4.006512 4.980150 5.202928 6.502491 7.485330 30 H 5.882300 7.108390 7.507890 8.875869 9.837409 16 17 18 19 20 16 C 0.000000 17 C 1.398501 0.000000 18 C 2.412556 1.395579 0.000000 19 C 2.780989 2.416334 1.393272 0.000000 20 H 3.868730 3.399946 2.150856 1.087742 0.000000 21 H 3.400867 2.157153 1.086908 2.150647 2.471492 22 H 2.160406 1.086569 2.158742 3.402784 4.298830 23 H 1.087010 2.157794 3.399185 3.867970 4.955711 24 H 2.142849 3.399584 3.875160 3.401988 4.303830 25 H 4.597808 4.826675 4.010641 2.619644 2.344760 26 H 4.135805 5.154538 5.152714 4.146630 4.632091 27 H 6.480845 7.342715 7.047026 5.804621 5.888940 28 H 6.468122 6.933705 6.251741 4.906575 4.621459 29 H 8.739926 9.140263 8.367064 7.043530 6.586111 30 H 11.133165 11.570854 10.780512 9.433831 8.920478 21 22 23 24 25 21 H 0.000000 22 H 2.490535 0.000000 23 H 4.301955 2.488814 0.000000 24 H 4.962035 4.293870 2.458327 0.000000 25 H 4.674984 5.891839 5.558506 3.828556 0.000000 26 H 6.168182 6.169639 4.608519 2.186111 3.060101 27 H 7.937252 8.400686 7.028673 4.614263 3.696267 28 H 6.926276 7.999806 7.274278 5.140595 2.437892 29 H 8.918700 10.181765 9.537114 7.411367 4.619067 30 H 11.307044 12.622751 11.903304 9.675349 6.925697 26 27 28 29 30 26 H 0.000000 27 H 2.432568 0.000000 28 H 3.696161 3.060048 0.000000 29 H 5.889478 4.632917 2.343955 0.000000 30 H 7.937376 6.168850 4.674531 2.471543 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3049882 0.1522091 0.1461832 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0142804404 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000910 0.002144 -0.000049 Rot= 1.000000 -0.000111 0.000001 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110747924 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032493 0.000003554 -0.000031670 2 6 0.000041116 -0.000006402 0.000064505 3 6 -0.000029032 -0.000139771 -0.000190415 4 6 -0.000033080 0.000033635 0.000041878 5 6 -0.000012121 0.000009435 -0.000035635 6 6 0.000001389 -0.000004171 0.000027641 7 1 -0.000000323 -0.000002809 0.000000000 8 1 -0.000009523 0.000005679 0.000001183 9 1 -0.000016868 -0.000010381 0.000011110 10 6 -0.000710946 -0.001884689 0.000453666 11 6 0.000784348 0.005490731 -0.000744158 12 6 0.000699113 -0.005500208 0.000816332 13 6 -0.000655834 0.001886025 -0.000519937 14 6 -0.000044546 0.000159779 0.000181910 15 6 -0.000028522 -0.000032442 -0.000049857 16 6 -0.000023590 -0.000009863 0.000036013 17 6 0.000000505 -0.000003922 -0.000023415 18 6 0.000023931 -0.000007433 0.000029699 19 6 0.000050370 0.000008788 -0.000049531 20 1 0.000006275 0.000010637 0.000003045 21 1 0.000009849 0.000008691 -0.000004196 22 1 -0.000000938 0.000001514 0.000000219 23 1 -0.000010762 -0.000003839 -0.000003267 24 1 -0.000006978 0.000006700 -0.000013293 25 1 -0.000027035 0.000149234 -0.000135819 26 1 -0.000005545 0.000641950 -0.000115984 27 1 -0.000013879 -0.000646125 0.000122106 28 1 -0.000035606 -0.000140964 0.000124996 29 1 0.000005095 -0.000016983 -0.000000683 30 1 0.000010643 -0.000006352 0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500208 RMS 0.000896466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002469822 RMS 0.000309214 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.00221 0.01444 0.01766 0.01810 Eigenvalues --- 0.01965 0.02001 0.02009 0.02061 0.02068 Eigenvalues --- 0.02071 0.02087 0.02100 0.02119 0.02126 Eigenvalues --- 0.02134 0.02148 0.02156 0.02165 0.02167 Eigenvalues --- 0.02173 0.02234 0.02307 0.02573 0.02663 Eigenvalues --- 0.02742 0.14334 0.14511 0.15811 0.15834 Eigenvalues --- 0.15942 0.15991 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16005 0.16028 0.16063 0.16168 Eigenvalues --- 0.20069 0.21150 0.21843 0.21950 0.22005 Eigenvalues --- 0.22025 0.22537 0.23058 0.23226 0.23664 Eigenvalues --- 0.27224 0.27339 0.34461 0.34800 0.34946 Eigenvalues --- 0.35067 0.35072 0.35106 0.35143 0.35162 Eigenvalues --- 0.35170 0.35177 0.35186 0.35217 0.35223 Eigenvalues --- 0.35382 0.35694 0.37329 0.39349 0.41217 Eigenvalues --- 0.41300 0.42037 0.42227 0.43915 0.44855 Eigenvalues --- 0.45148 0.45302 0.45757 0.46403 0.47031 Eigenvalues --- 0.47096 0.54419 0.556011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.22739573D-05 EMin= 2.04082099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01506594 RMS(Int)= 0.00005071 Iteration 2 RMS(Cart)= 0.00017923 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001052 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00002 0.00000 0.00011 0.00011 2.63301 R2 2.63722 -0.00003 0.00000 -0.00009 -0.00009 2.63713 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66061 -0.00007 0.00000 -0.00030 -0.00030 2.66032 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66335 -0.00006 0.00000 -0.00027 -0.00027 2.66308 R7 2.76741 0.00012 0.00000 0.00068 0.00068 2.76809 R8 2.62886 0.00002 0.00000 0.00007 0.00007 2.62893 R9 2.05244 0.00000 0.00000 -0.00003 -0.00003 2.05241 R10 2.64282 -0.00004 0.00000 -0.00008 -0.00008 2.64274 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 R13 2.55520 -0.00017 0.00000 -0.00065 -0.00065 2.55455 R14 2.05941 0.00003 0.00000 -0.00001 -0.00001 2.05941 R15 2.75190 -0.00007 0.00000 0.00113 0.00113 2.75302 R16 2.05917 0.00009 0.00000 0.00032 0.00032 2.05948 R17 2.55521 -0.00018 0.00000 -0.00070 -0.00070 2.55452 R18 2.05916 0.00009 0.00000 0.00032 0.00032 2.05948 R19 2.76733 0.00012 0.00000 0.00069 0.00069 2.76802 R20 2.05948 0.00003 0.00000 0.00000 0.00000 2.05948 R21 2.66339 -0.00006 0.00000 -0.00030 -0.00030 2.66309 R22 2.66058 -0.00007 0.00000 -0.00028 -0.00028 2.66029 R23 2.62890 0.00002 0.00000 0.00012 0.00012 2.62901 R24 2.05249 0.00000 0.00000 0.00005 0.00005 2.05254 R25 2.64278 -0.00003 0.00000 -0.00009 -0.00009 2.64270 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63726 -0.00003 0.00000 -0.00006 -0.00006 2.63720 R28 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 R29 2.63290 0.00001 0.00000 0.00006 0.00006 2.63296 R30 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R31 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 A1 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A2 2.08997 0.00000 0.00000 0.00003 0.00003 2.09000 A3 2.09726 0.00000 0.00000 -0.00003 -0.00003 2.09723 A4 2.11750 -0.00001 0.00000 -0.00011 -0.00011 2.11739 A5 2.08922 0.00001 0.00000 0.00007 0.00007 2.08929 A6 2.07646 0.00000 0.00000 0.00004 0.00004 2.07650 A7 2.05529 0.00002 0.00000 0.00017 0.00017 2.05546 A8 2.07435 0.00000 0.00000 0.00006 0.00006 2.07441 A9 2.15355 -0.00002 0.00000 -0.00023 -0.00023 2.15332 A10 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A11 2.09078 -0.00002 0.00000 -0.00013 -0.00013 2.09065 A12 2.08147 0.00001 0.00000 0.00013 0.00013 2.08160 A13 2.10249 -0.00001 0.00000 -0.00010 -0.00010 2.10239 A14 2.08689 0.00001 0.00000 0.00010 0.00010 2.08699 A15 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A16 2.08421 -0.00001 0.00000 0.00004 0.00004 2.08425 A17 2.10028 0.00000 0.00000 -0.00003 -0.00003 2.10026 A18 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A19 2.22095 0.00001 0.00000 0.00054 0.00054 2.22149 A20 2.00607 0.00011 0.00000 0.00097 0.00097 2.00705 A21 2.05585 -0.00012 0.00000 -0.00147 -0.00147 2.05438 A22 2.18778 -0.00045 0.00000 -0.00348 -0.00353 2.18425 A23 2.07615 0.00048 0.00000 0.00366 0.00360 2.07975 A24 2.01562 0.00008 0.00000 0.00135 0.00129 2.01691 A25 2.18783 -0.00046 0.00000 -0.00335 -0.00340 2.18442 A26 2.01552 0.00009 0.00000 0.00148 0.00143 2.01696 A27 2.07624 0.00048 0.00000 0.00334 0.00329 2.07953 A28 2.22072 0.00001 0.00000 0.00019 0.00019 2.22091 A29 2.05587 -0.00012 0.00000 -0.00131 -0.00131 2.05455 A30 2.00629 0.00012 0.00000 0.00116 0.00116 2.00745 A31 2.15354 -0.00001 0.00000 -0.00032 -0.00032 2.15322 A32 2.07439 0.00000 0.00000 0.00009 0.00009 2.07448 A33 2.05525 0.00001 0.00000 0.00023 0.00023 2.05548 A34 2.11088 0.00000 0.00000 -0.00009 -0.00009 2.11079 A35 2.09083 -0.00001 0.00000 -0.00010 -0.00010 2.09073 A36 2.08140 0.00001 0.00000 0.00019 0.00019 2.08159 A37 2.10252 0.00000 0.00000 -0.00006 -0.00006 2.10246 A38 2.08681 0.00000 0.00000 0.00004 0.00004 2.08686 A39 2.09382 0.00000 0.00000 0.00001 0.00001 2.09384 A40 2.08415 -0.00001 0.00000 0.00005 0.00005 2.08420 A41 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A42 2.10031 0.00000 0.00000 -0.00005 -0.00005 2.10026 A43 2.09600 0.00000 0.00000 -0.00004 -0.00004 2.09596 A44 2.09723 0.00000 0.00000 -0.00003 -0.00003 2.09719 A45 2.08996 0.00000 0.00000 0.00007 0.00007 2.09003 A46 2.11751 0.00000 0.00000 -0.00009 -0.00009 2.11741 A47 2.07649 0.00000 0.00000 0.00003 0.00003 2.07653 A48 2.08917 0.00000 0.00000 0.00006 0.00006 2.08923 D1 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D2 3.13866 0.00001 0.00000 0.00020 0.00020 3.13885 D3 -3.13941 0.00000 0.00000 -0.00012 -0.00012 -3.13953 D4 -0.00322 0.00000 0.00000 0.00008 0.00008 -0.00314 D5 0.00429 0.00000 0.00000 -0.00006 -0.00006 0.00423 D6 3.13961 0.00000 0.00000 -0.00001 -0.00001 3.13960 D7 -3.13702 0.00000 0.00000 0.00006 0.00006 -3.13697 D8 -0.00170 0.00000 0.00000 0.00011 0.00011 -0.00159 D9 -0.01108 0.00000 0.00000 0.00008 0.00008 -0.01100 D10 3.13167 -0.00001 0.00000 -0.00017 -0.00017 3.13150 D11 3.13587 0.00000 0.00000 -0.00011 -0.00011 3.13576 D12 -0.00457 -0.00001 0.00000 -0.00036 -0.00036 -0.00493 D13 0.01327 0.00000 0.00000 -0.00012 -0.00012 0.01315 D14 -3.11476 0.00001 0.00000 -0.00011 -0.00011 -3.11487 D15 -3.12953 0.00001 0.00000 0.00015 0.00015 -3.12938 D16 0.02562 0.00002 0.00000 0.00016 0.00016 0.02578 D17 -2.97749 -0.00005 0.00000 -0.00088 -0.00088 -2.97837 D18 0.13619 0.00007 0.00000 0.00122 0.00123 0.13741 D19 0.16533 -0.00005 0.00000 -0.00115 -0.00115 0.16418 D20 -3.00418 0.00006 0.00000 0.00096 0.00096 -3.00322 D21 -0.00691 0.00000 0.00000 0.00006 0.00006 -0.00685 D22 -3.14050 0.00000 0.00000 -0.00001 -0.00001 -3.14051 D23 3.12119 0.00000 0.00000 0.00005 0.00005 3.12124 D24 -0.01239 0.00000 0.00000 -0.00002 -0.00002 -0.01242 D25 -0.00208 0.00000 0.00000 0.00003 0.00003 -0.00205 D26 -3.13741 0.00000 0.00000 -0.00002 -0.00002 -3.13743 D27 3.13147 0.00000 0.00000 0.00011 0.00011 3.13158 D28 -0.00386 0.00000 0.00000 0.00006 0.00006 -0.00380 D29 -3.13973 0.00082 0.00000 0.01078 0.01079 -3.12894 D30 0.09782 -0.00071 0.00000 -0.00931 -0.00932 0.08851 D31 0.03048 0.00069 0.00000 0.00858 0.00859 0.03907 D32 -3.01515 -0.00084 0.00000 -0.01150 -0.01151 -3.02667 D33 0.62832 -0.00247 0.00000 0.00000 0.00000 0.62832 D34 -2.60580 -0.00098 0.00000 0.01909 0.01908 -2.58671 D35 -2.60628 -0.00097 0.00000 0.01960 0.01959 -2.58669 D36 0.44279 0.00053 0.00000 0.03868 0.03867 0.48146 D37 -3.13799 0.00080 0.00000 0.01052 0.01053 -3.12746 D38 0.03167 0.00068 0.00000 0.00900 0.00901 0.04068 D39 0.09907 -0.00072 0.00000 -0.00907 -0.00908 0.08999 D40 -3.01446 -0.00084 0.00000 -0.01059 -0.01060 -3.02505 D41 0.16967 -0.00005 0.00000 0.00335 0.00335 0.17302 D42 -2.97432 -0.00003 0.00000 0.00380 0.00380 -2.97052 D43 -2.99930 0.00007 0.00000 0.00480 0.00480 -2.99450 D44 0.13988 0.00008 0.00000 0.00525 0.00525 0.14514 D45 -3.13107 0.00002 0.00000 0.00043 0.00043 -3.13065 D46 0.02470 0.00002 0.00000 0.00056 0.00056 0.02526 D47 0.01290 0.00000 0.00000 -0.00002 -0.00002 0.01288 D48 -3.11452 0.00000 0.00000 0.00011 0.00011 -3.11440 D49 3.13299 -0.00002 0.00000 -0.00052 -0.00052 3.13248 D50 -0.00354 -0.00001 0.00000 -0.00034 -0.00034 -0.00388 D51 -0.01087 0.00000 0.00000 -0.00009 -0.00009 -0.01096 D52 3.13579 0.00000 0.00000 0.00009 0.00009 3.13587 D53 -0.00676 0.00000 0.00000 0.00011 0.00011 -0.00664 D54 -3.14016 0.00000 0.00000 0.00018 0.00018 -3.13999 D55 3.12074 0.00000 0.00000 -0.00002 -0.00002 3.12071 D56 -0.01267 0.00000 0.00000 0.00004 0.00004 -0.01263 D57 -0.00186 0.00000 0.00000 -0.00010 -0.00010 -0.00195 D58 -3.13726 0.00000 0.00000 -0.00002 -0.00002 -3.13727 D59 3.13152 0.00000 0.00000 -0.00016 -0.00016 3.13136 D60 -0.00388 0.00000 0.00000 -0.00008 -0.00008 -0.00396 D61 0.00391 0.00000 0.00000 -0.00001 -0.00001 0.00389 D62 -3.13719 0.00000 0.00000 0.00006 0.00006 -3.13713 D63 3.13930 0.00000 0.00000 -0.00009 -0.00009 3.13921 D64 -0.00180 0.00000 0.00000 -0.00002 -0.00002 -0.00182 D65 0.00262 0.00001 0.00000 0.00011 0.00011 0.00273 D66 3.13912 0.00000 0.00000 -0.00007 -0.00007 3.13904 D67 -3.13946 0.00000 0.00000 0.00003 0.00003 -3.13943 D68 -0.00297 0.00000 0.00000 -0.00015 -0.00015 -0.00311 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.038003 0.001800 NO RMS Displacement 0.015183 0.001200 NO Predicted change in Energy=-2.625927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102157 0.567165 0.029939 2 6 0 0.139768 0.635246 1.421094 3 6 0 1.221990 0.107469 2.150536 4 6 0 2.264107 -0.506499 1.427350 5 6 0 2.228509 -0.572549 0.038205 6 6 0 1.148578 -0.035417 -0.669592 7 1 0 1.122495 -0.092355 -1.754364 8 1 0 3.043885 -1.052227 -0.497172 9 1 0 3.102918 -0.946763 1.958527 10 6 0 1.211980 0.219873 3.610992 11 6 0 2.224421 -0.062786 4.460966 12 6 0 2.158326 0.052099 5.911761 13 6 0 1.070658 -0.223442 6.665679 14 6 0 0.948333 -0.108690 8.120815 15 6 0 1.919168 0.509567 8.933962 16 6 0 1.757305 0.579055 10.313980 17 6 0 0.618808 0.041011 10.922261 18 6 0 -0.358294 -0.566136 10.132203 19 6 0 -0.194409 -0.637421 8.750410 20 1 0 -0.958811 -1.114164 8.140862 21 1 0 -1.249891 -0.984581 10.591866 22 1 0 0.494058 0.100778 11.999994 23 1 0 2.519472 1.062453 10.919773 24 1 0 2.801584 0.951083 8.479936 25 1 0 0.181856 -0.595376 6.156343 26 1 0 3.092415 0.319633 6.405355 27 1 0 3.197935 -0.336749 4.054831 28 1 0 0.282494 0.596430 4.037497 29 1 0 -0.678003 1.108599 1.959922 30 1 0 -0.745134 0.984693 -0.507733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393327 0.000000 3 C 2.441777 1.407778 0.000000 4 C 2.789182 2.411729 1.409242 0.000000 5 C 2.412548 2.781005 2.436688 1.391170 0.000000 6 C 1.395509 2.416289 2.824699 2.421464 1.398477 7 H 2.158656 3.402747 3.911275 3.405597 2.160360 8 H 3.399124 3.867972 3.416805 2.147011 1.086995 9 H 3.875048 3.401742 2.164755 1.086088 2.142957 10 C 3.765137 2.473425 1.464810 2.530392 3.798167 11 C 4.953265 3.751513 2.524270 3.066151 4.452043 12 C 6.252115 4.957895 3.876416 4.520306 5.907095 13 C 6.752488 5.395329 4.529782 5.380013 6.736907 14 C 8.163031 6.789219 5.980456 6.833154 8.196500 15 C 9.087710 7.721739 6.831004 7.582916 8.966670 16 C 10.416388 9.038972 8.194558 8.967021 10.350835 17 C 10.917254 9.531777 8.792691 9.651949 11.019541 18 C 10.176056 8.807656 8.164438 9.091480 10.420191 19 C 8.808268 7.446491 6.791126 7.725843 9.043078 20 H 8.351023 7.030120 6.490939 7.471794 8.723841 21 H 10.760588 9.415841 8.863342 9.826755 11.119748 22 H 11.985546 10.598316 9.876323 10.736977 12.105622 23 H 11.165894 9.801551 8.915995 9.624599 11.007561 24 H 8.879006 7.550647 6.577850 7.221662 8.597249 25 H 6.236239 4.892728 4.197900 5.167886 6.451429 26 H 7.046193 5.801775 4.652632 5.113622 6.487135 27 H 5.157582 4.151353 2.779933 2.793655 4.138680 28 H 4.011719 2.620580 2.163876 3.457761 4.598676 29 H 2.150961 1.087726 2.156054 3.398262 3.868730 30 H 1.086887 2.150706 3.421329 3.876046 3.400824 6 7 8 9 10 6 C 0.000000 7 H 1.086578 0.000000 8 H 2.157735 2.488699 0.000000 9 H 3.399560 4.293908 2.458672 0.000000 10 C 4.288658 5.375178 4.674519 2.768994 0.000000 11 C 5.242214 6.312324 5.121879 2.795599 1.351809 12 C 6.658937 7.737136 6.563396 4.185455 2.493442 13 C 7.338094 8.421223 7.475757 5.177891 3.089921 14 C 8.792993 9.876728 8.919154 6.581672 4.529456 15 C 9.649822 10.734864 9.625512 7.223494 5.377551 16 C 11.017575 12.103664 11.008968 8.599557 6.734719 17 C 11.604204 12.687328 11.725171 9.353878 7.337472 18 C 10.919299 11.987813 11.171156 8.884472 6.753500 19 C 9.534278 10.601019 9.806956 7.556304 5.396897 20 H 9.122986 10.163238 9.520559 7.399117 5.197279 21 H 11.553095 12.603717 11.891504 9.668657 7.499608 22 H 12.687212 13.770061 12.806647 10.427586 8.420508 23 H 11.721691 12.803080 11.622973 9.202243 7.472466 24 H 9.349838 10.423483 9.201110 6.798632 5.173792 25 H 6.916755 7.982300 7.257354 5.126182 2.864367 26 H 7.345708 8.404245 7.037701 4.623651 3.369637 27 H 5.158569 6.173647 4.610463 2.185322 2.109701 28 H 4.827630 5.892849 5.559368 3.828623 1.089792 29 H 3.399929 4.298838 4.955697 4.303473 2.662311 30 H 2.157074 2.490414 4.301840 4.961902 4.623759 11 12 13 14 15 11 C 0.000000 12 C 1.456837 0.000000 13 C 2.493540 1.351791 0.000000 14 C 3.876211 2.523858 1.464771 0.000000 15 C 4.519786 3.065971 2.530293 1.409245 0.000000 16 C 5.906601 4.451745 3.798103 2.436678 1.391214 17 C 6.658611 5.241694 4.288659 2.824729 2.421531 18 C 6.251936 4.952547 3.765120 2.441764 2.789221 19 C 4.957850 3.750831 2.473434 1.407766 2.411739 20 H 4.977951 4.005697 2.662384 2.156056 3.398275 21 H 7.106932 5.881670 4.623767 3.421325 3.876088 22 H 7.736786 6.311794 5.375175 3.911300 3.405671 23 H 6.562728 5.121662 4.674388 3.416755 2.146972 24 H 4.184874 2.795975 2.768961 2.164862 1.086155 25 H 2.707403 2.094154 1.089829 2.164140 3.457503 26 H 2.163402 1.089831 2.109550 2.779092 2.794001 27 H 1.089831 2.163372 3.369670 4.652414 5.114433 28 H 2.094033 2.707011 2.863693 4.196907 5.163490 29 H 4.006423 4.977748 5.193871 6.487169 7.466014 30 H 5.882468 7.107018 7.497635 8.860878 9.821907 16 17 18 19 20 16 C 0.000000 17 C 1.398454 0.000000 18 C 2.412523 1.395546 0.000000 19 C 2.780963 2.416305 1.393302 0.000000 20 H 3.868684 3.399925 2.150905 1.087724 0.000000 21 H 3.400795 2.157089 1.086891 2.150703 2.471627 22 H 2.160367 1.086574 2.158686 3.402752 4.298816 23 H 1.086994 2.157747 3.399133 3.867926 4.955649 24 H 2.143044 3.399661 3.875148 3.401834 4.303578 25 H 4.598616 4.828032 4.012490 2.621550 2.347035 26 H 4.138498 5.157403 5.155713 4.149512 4.634672 27 H 6.487762 7.345488 7.045129 5.800592 5.880354 28 H 6.447450 6.915315 6.237597 4.895036 4.615688 29 H 8.717879 9.118387 8.348240 7.028027 6.574461 30 H 11.114684 11.549703 10.759319 9.415294 8.902193 21 22 23 24 25 21 H 0.000000 22 H 2.490419 0.000000 23 H 4.301856 2.488774 0.000000 24 H 4.962005 4.294007 2.458616 0.000000 25 H 4.677098 5.893247 5.559056 3.828002 0.000000 26 H 6.171181 6.172466 4.610858 2.187967 3.061144 27 H 7.933201 8.404047 7.038857 4.625707 3.685103 28 H 6.914301 7.980714 7.251688 5.119264 2.433114 29 H 8.900501 10.158369 9.513406 7.392085 4.610080 30 H 11.284233 12.600005 11.884931 9.662222 6.911284 26 27 28 29 30 26 H 0.000000 27 H 2.442731 0.000000 28 H 3.684973 3.061197 0.000000 29 H 5.882210 4.636871 2.345460 0.000000 30 H 7.934726 6.173410 4.676096 2.471676 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2919651 0.1525318 0.1465418 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2612022254 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001082 0.000877 -0.000020 Rot= 1.000000 -0.000047 0.000008 -0.000025 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110774293 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005055 -0.000003524 0.000003641 2 6 0.000002062 0.000003057 -0.000000709 3 6 0.000005488 0.000000199 -0.000011237 4 6 -0.000002292 0.000001081 0.000006021 5 6 -0.000000251 0.000003632 -0.000000776 6 6 0.000004872 0.000000000 -0.000001384 7 1 0.000000494 -0.000000930 0.000000455 8 1 0.000000237 -0.000002115 0.000001675 9 1 0.000003137 -0.000002943 0.000002909 10 6 -0.000614353 -0.001898050 0.000156239 11 6 0.000617605 0.003934658 -0.000330742 12 6 0.000581722 -0.003944852 0.000383230 13 6 -0.000589049 0.001886087 -0.000201888 14 6 -0.000008656 0.000000324 0.000005007 15 6 0.000006027 0.000001319 0.000000586 16 6 -0.000002098 0.000002071 0.000002862 17 6 -0.000001362 -0.000000368 -0.000000223 18 6 0.000000477 0.000002595 0.000004539 19 6 0.000003945 -0.000004602 -0.000005333 20 1 -0.000001660 0.000001663 -0.000000599 21 1 -0.000001687 0.000001553 -0.000003332 22 1 0.000002664 0.000001394 0.000000142 23 1 -0.000001100 -0.000000774 0.000002013 24 1 -0.000002788 -0.000002891 -0.000003425 25 1 -0.000006926 0.000016468 -0.000003253 26 1 0.000003029 0.000019307 -0.000010651 27 1 0.000006944 -0.000009492 0.000009906 28 1 -0.000003580 -0.000006839 -0.000004976 29 1 0.000001148 0.000001391 -0.000000760 30 1 0.000001004 0.000000580 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944852 RMS 0.000666423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062561 RMS 0.000242562 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-05 DEPred=-2.63D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 9.4145D-01 1.6928D-01 Trust test= 1.00D+00 RLast= 5.64D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00222 0.01445 0.01766 0.01811 Eigenvalues --- 0.01965 0.02001 0.02009 0.02061 0.02065 Eigenvalues --- 0.02068 0.02087 0.02100 0.02119 0.02126 Eigenvalues --- 0.02134 0.02148 0.02156 0.02165 0.02167 Eigenvalues --- 0.02173 0.02234 0.02302 0.02557 0.02662 Eigenvalues --- 0.02751 0.14341 0.14510 0.15814 0.15836 Eigenvalues --- 0.15944 0.15993 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16005 0.16028 0.16064 0.16173 Eigenvalues --- 0.20082 0.21142 0.21843 0.21950 0.22005 Eigenvalues --- 0.22025 0.22536 0.23039 0.23226 0.23664 Eigenvalues --- 0.27225 0.27337 0.34461 0.34801 0.34946 Eigenvalues --- 0.35067 0.35072 0.35104 0.35143 0.35162 Eigenvalues --- 0.35170 0.35177 0.35186 0.35217 0.35223 Eigenvalues --- 0.35382 0.35696 0.37330 0.39363 0.41216 Eigenvalues --- 0.41299 0.42038 0.42228 0.43915 0.44855 Eigenvalues --- 0.45147 0.45302 0.45757 0.46404 0.47032 Eigenvalues --- 0.47096 0.54406 0.555801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.48977286D-08 EMin= 2.04128723D-03 Quartic linear search produced a step of 0.00770. Iteration 1 RMS(Cart)= 0.00059023 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 0.00000 0.00000 -0.00001 -0.00001 2.63300 R2 2.63713 0.00000 0.00000 0.00001 0.00001 2.63714 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66032 0.00000 0.00000 0.00000 -0.00001 2.66031 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66308 -0.00001 0.00000 -0.00001 -0.00002 2.66306 R7 2.76809 0.00000 0.00001 0.00001 0.00002 2.76810 R8 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R9 2.05241 0.00000 0.00000 0.00001 0.00001 2.05242 R10 2.64274 0.00000 0.00000 0.00000 0.00000 2.64274 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.55455 -0.00003 -0.00001 -0.00007 -0.00007 2.55448 R14 2.05941 0.00000 0.00000 0.00000 0.00000 2.05941 R15 2.75302 0.00001 0.00001 0.00005 0.00006 2.75308 R16 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R17 2.55452 -0.00002 -0.00001 -0.00005 -0.00005 2.55446 R18 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R19 2.76802 0.00000 0.00001 0.00002 0.00002 2.76804 R20 2.05948 0.00000 0.00000 0.00001 0.00001 2.05948 R21 2.66309 0.00000 0.00000 0.00001 0.00001 2.66309 R22 2.66029 0.00000 0.00000 -0.00001 -0.00001 2.66028 R23 2.62901 0.00000 0.00000 0.00000 0.00000 2.62901 R24 2.05254 0.00000 0.00000 -0.00001 -0.00001 2.05253 R25 2.64270 0.00000 0.00000 0.00000 0.00000 2.64269 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63720 0.00000 0.00000 0.00000 0.00000 2.63720 R28 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63296 0.00000 0.00000 0.00001 0.00001 2.63297 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09595 0.00000 0.00000 -0.00001 -0.00001 2.09595 A2 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A3 2.09723 0.00000 0.00000 0.00001 0.00000 2.09723 A4 2.11739 0.00000 0.00000 0.00000 -0.00001 2.11738 A5 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A6 2.07650 0.00000 0.00000 0.00001 0.00001 2.07651 A7 2.05546 0.00001 0.00000 0.00002 0.00002 2.05548 A8 2.07441 0.00000 0.00000 0.00001 0.00001 2.07441 A9 2.15332 -0.00001 0.00000 -0.00003 -0.00003 2.15329 A10 2.11086 0.00000 0.00000 -0.00001 -0.00001 2.11084 A11 2.09065 0.00000 0.00000 0.00001 0.00000 2.09065 A12 2.08160 0.00000 0.00000 0.00001 0.00001 2.08161 A13 2.10239 0.00000 0.00000 0.00001 0.00000 2.10239 A14 2.08699 0.00000 0.00000 -0.00001 -0.00001 2.08698 A15 2.09378 0.00000 0.00000 0.00001 0.00001 2.09379 A16 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A17 2.10026 0.00000 0.00000 0.00000 0.00000 2.10025 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22149 -0.00001 0.00000 -0.00007 -0.00007 2.22142 A20 2.00705 0.00000 0.00001 -0.00001 -0.00001 2.00704 A21 2.05438 0.00001 -0.00001 0.00008 0.00007 2.05445 A22 2.18425 0.00002 -0.00003 0.00006 0.00003 2.18428 A23 2.07975 0.00007 0.00003 0.00005 0.00008 2.07983 A24 2.01691 -0.00003 0.00001 -0.00012 -0.00011 2.01680 A25 2.18442 0.00001 -0.00003 -0.00001 -0.00003 2.18439 A26 2.01696 -0.00003 0.00001 -0.00011 -0.00010 2.01686 A27 2.07953 0.00008 0.00003 0.00012 0.00014 2.07967 A28 2.22091 -0.00001 0.00000 0.00001 0.00001 2.22092 A29 2.05455 0.00001 -0.00001 0.00001 0.00000 2.05455 A30 2.00745 0.00001 0.00001 -0.00001 0.00000 2.00745 A31 2.15322 -0.00001 0.00000 0.00001 0.00001 2.15323 A32 2.07448 0.00001 0.00000 0.00000 0.00000 2.07447 A33 2.05548 0.00000 0.00000 -0.00001 0.00000 2.05548 A34 2.11079 0.00000 0.00000 0.00001 0.00001 2.11079 A35 2.09073 -0.00001 0.00000 -0.00001 -0.00001 2.09072 A36 2.08159 0.00000 0.00000 0.00000 0.00001 2.08159 A37 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A38 2.08686 0.00000 0.00000 0.00001 0.00001 2.08687 A39 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 A40 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A41 2.09871 0.00000 0.00000 -0.00002 -0.00002 2.09869 A42 2.10026 0.00000 0.00000 0.00003 0.00003 2.10029 A43 2.09596 0.00000 0.00000 0.00001 0.00000 2.09597 A44 2.09719 0.00000 0.00000 0.00002 0.00002 2.09721 A45 2.09003 0.00000 0.00000 -0.00002 -0.00002 2.09001 A46 2.11741 0.00000 0.00000 0.00000 0.00000 2.11741 A47 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A48 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 D1 0.00246 0.00000 0.00000 -0.00008 -0.00008 0.00238 D2 3.13885 0.00000 0.00000 -0.00006 -0.00005 3.13880 D3 -3.13953 0.00000 0.00000 -0.00003 -0.00003 -3.13956 D4 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D5 0.00423 0.00000 0.00000 0.00004 0.00004 0.00427 D6 3.13960 0.00000 0.00000 0.00002 0.00002 3.13962 D7 -3.13697 0.00000 0.00000 -0.00001 -0.00001 -3.13698 D8 -0.00159 0.00000 0.00000 -0.00003 -0.00003 -0.00162 D9 -0.01100 0.00000 0.00000 0.00006 0.00006 -0.01094 D10 3.13150 0.00000 0.00000 0.00005 0.00005 3.13155 D11 3.13576 0.00000 0.00000 0.00003 0.00003 3.13579 D12 -0.00493 0.00000 0.00000 0.00003 0.00003 -0.00490 D13 0.01315 0.00000 0.00000 0.00000 0.00000 0.01315 D14 -3.11487 0.00000 0.00000 0.00004 0.00003 -3.11484 D15 -3.12938 0.00000 0.00000 0.00001 0.00001 -3.12938 D16 0.02578 0.00000 0.00000 0.00004 0.00004 0.02582 D17 -2.97837 0.00000 -0.00001 0.00037 0.00036 -2.97801 D18 0.13741 0.00000 0.00001 0.00035 0.00036 0.13777 D19 0.16418 0.00000 -0.00001 0.00036 0.00035 0.16453 D20 -3.00322 0.00000 0.00001 0.00034 0.00035 -3.00287 D21 -0.00685 0.00000 0.00000 -0.00004 -0.00004 -0.00689 D22 -3.14051 0.00000 0.00000 0.00003 0.00003 -3.14048 D23 3.12124 0.00000 0.00000 -0.00007 -0.00007 3.12117 D24 -0.01242 0.00000 0.00000 0.00000 0.00000 -0.01242 D25 -0.00205 0.00000 0.00000 0.00002 0.00002 -0.00204 D26 -3.13743 0.00000 0.00000 0.00004 0.00004 -3.13740 D27 3.13158 0.00000 0.00000 -0.00005 -0.00005 3.13152 D28 -0.00380 0.00000 0.00000 -0.00003 -0.00003 -0.00384 D29 -3.12894 0.00052 0.00008 -0.00020 -0.00012 -3.12906 D30 0.08851 -0.00053 -0.00007 -0.00006 -0.00013 0.08837 D31 0.03907 0.00052 0.00007 -0.00018 -0.00011 0.03896 D32 -3.02667 -0.00053 -0.00009 -0.00004 -0.00013 -3.02680 D33 0.62832 -0.00206 0.00000 0.00000 0.00000 0.62832 D34 -2.58671 -0.00104 0.00015 0.00010 0.00025 -2.58647 D35 -2.58669 -0.00105 0.00015 -0.00013 0.00002 -2.58667 D36 0.48146 -0.00003 0.00030 -0.00003 0.00027 0.48173 D37 -3.12746 0.00052 0.00008 -0.00023 -0.00015 -3.12761 D38 0.04068 0.00051 0.00007 -0.00056 -0.00049 0.04018 D39 0.08999 -0.00053 -0.00007 -0.00033 -0.00040 0.08960 D40 -3.02505 -0.00054 -0.00008 -0.00066 -0.00074 -3.02579 D41 0.17302 -0.00001 0.00003 -0.00101 -0.00098 0.17204 D42 -2.97052 0.00000 0.00003 -0.00092 -0.00089 -2.97142 D43 -2.99450 0.00000 0.00004 -0.00069 -0.00065 -2.99515 D44 0.14514 0.00000 0.00004 -0.00060 -0.00056 0.14458 D45 -3.13065 0.00000 0.00000 0.00002 0.00002 -3.13063 D46 0.02526 0.00000 0.00000 -0.00006 -0.00006 0.02520 D47 0.01288 0.00000 0.00000 -0.00007 -0.00007 0.01281 D48 -3.11440 0.00000 0.00000 -0.00015 -0.00015 -3.11455 D49 3.13248 0.00000 0.00000 0.00000 0.00000 3.13248 D50 -0.00388 0.00000 0.00000 -0.00007 -0.00008 -0.00395 D51 -0.01096 0.00000 0.00000 0.00009 0.00009 -0.01087 D52 3.13587 0.00000 0.00000 0.00001 0.00001 3.13588 D53 -0.00664 0.00000 0.00000 0.00002 0.00002 -0.00662 D54 -3.13999 0.00000 0.00000 -0.00003 -0.00003 -3.14002 D55 3.12071 0.00000 0.00000 0.00010 0.00010 3.12081 D56 -0.01263 0.00000 0.00000 0.00005 0.00005 -0.01258 D57 -0.00195 0.00000 0.00000 0.00002 0.00002 -0.00194 D58 -3.13727 0.00000 0.00000 -0.00003 -0.00003 -3.13730 D59 3.13136 0.00000 0.00000 0.00007 0.00007 3.13143 D60 -0.00396 0.00000 0.00000 0.00002 0.00002 -0.00394 D61 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D62 -3.13713 0.00000 0.00000 0.00001 0.00001 -3.13713 D63 3.13921 0.00000 0.00000 0.00004 0.00004 3.13925 D64 -0.00182 0.00000 0.00000 0.00005 0.00005 -0.00177 D65 0.00273 0.00000 0.00000 -0.00005 -0.00005 0.00268 D66 3.13904 0.00000 0.00000 0.00003 0.00003 3.13907 D67 -3.13943 0.00000 0.00000 -0.00006 -0.00006 -3.13949 D68 -0.00311 0.00000 0.00000 0.00002 0.00002 -0.00309 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002604 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.643901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102084 0.566742 0.029799 2 6 0 0.139571 0.634924 1.420949 3 6 0 1.221837 0.107402 2.150505 4 6 0 2.264165 -0.506352 1.427460 5 6 0 2.228724 -0.572441 0.038313 6 6 0 1.148728 -0.035605 -0.669609 7 1 0 1.122755 -0.092605 -1.754380 8 1 0 3.044252 -1.051978 -0.496958 9 1 0 3.103006 -0.946447 1.958747 10 6 0 1.211673 0.219835 3.610966 11 6 0 2.224249 -0.062234 4.460915 12 6 0 2.158181 0.052737 5.911737 13 6 0 1.070692 -0.223289 6.665689 14 6 0 0.948392 -0.108663 8.120849 15 6 0 1.919550 0.508938 8.934116 16 6 0 1.757698 0.578308 10.314141 17 6 0 0.618904 0.040776 10.922320 18 6 0 -0.358491 -0.565753 10.132149 19 6 0 -0.194607 -0.636936 8.750346 20 1 0 -0.959254 -1.113178 8.140711 21 1 0 -1.250328 -0.983795 10.591709 22 1 0 0.494200 0.100440 12.000063 23 1 0 2.520125 1.061169 10.920035 24 1 0 2.802249 0.949968 8.480178 25 1 0 0.181905 -0.595258 6.156345 26 1 0 3.092158 0.321011 6.405142 27 1 0 3.197920 -0.335773 4.054854 28 1 0 0.281943 0.595870 4.037399 29 1 0 -0.678345 1.108137 1.959681 30 1 0 -0.745256 0.984050 -0.507968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393324 0.000000 3 C 2.441769 1.407775 0.000000 4 C 2.789191 2.411733 1.409233 0.000000 5 C 2.412552 2.781003 2.436671 1.391170 0.000000 6 C 1.395513 2.416286 2.824684 2.421468 1.398477 7 H 2.158657 3.402744 3.911259 3.405600 2.160360 8 H 3.399129 3.867969 3.416785 2.147005 1.086994 9 H 3.875063 3.401751 2.164755 1.086095 2.142969 10 C 3.765142 2.473435 1.464818 2.530372 3.798150 11 C 4.953179 3.751441 2.524203 3.066053 4.451936 12 C 6.252114 4.957913 3.876415 4.520238 5.907024 13 C 6.752584 5.395444 4.529800 5.379920 6.736844 14 C 8.163180 6.789387 5.980507 6.833072 8.196446 15 C 9.088091 7.722169 6.831209 7.582840 8.966621 16 C 10.416760 9.039381 8.194745 8.966944 10.350784 17 C 10.917452 9.531989 8.792764 9.651870 11.019490 18 C 10.176059 8.807651 8.164388 9.091395 10.420138 19 C 8.808224 7.446433 6.791042 7.725753 9.043020 20 H 8.350777 7.029828 6.490727 7.471707 8.723787 21 H 10.760443 9.415674 8.863196 9.826651 11.119676 22 H 11.985759 10.598542 9.876401 10.736895 12.105570 23 H 11.166407 9.802110 8.916271 9.624532 11.007519 24 H 8.879564 7.551280 6.578174 7.221581 8.597194 25 H 6.236280 4.892762 4.197850 5.167791 6.451380 26 H 7.045987 5.801595 4.652491 5.113455 6.486933 27 H 5.157500 4.151291 2.779902 2.793599 4.138594 28 H 4.011740 2.620612 2.163878 3.457727 4.598651 29 H 2.150959 1.087726 2.156055 3.398264 3.868727 30 H 1.086887 2.150704 3.421322 3.876055 3.400830 6 7 8 9 10 6 C 0.000000 7 H 1.086578 0.000000 8 H 2.157739 2.488706 0.000000 9 H 3.399572 4.293920 2.458674 0.000000 10 C 4.288652 5.375171 4.674494 2.768967 0.000000 11 C 5.242111 6.312218 5.121767 2.795512 1.351771 12 C 6.658897 7.737091 6.563299 4.185354 2.493460 13 C 7.338114 8.421244 7.475639 5.177699 3.089914 14 C 8.793044 9.876781 8.919029 6.581470 4.529489 15 C 9.649986 10.735022 9.625310 7.223192 5.377788 16 C 11.017735 12.103820 11.008766 8.599264 6.734924 17 C 11.604282 12.687410 11.725030 9.353663 7.337529 18 C 10.919284 11.987808 11.171079 8.884334 6.753399 19 C 9.534238 10.600991 9.806891 7.556181 5.396750 20 H 9.122855 10.163127 9.520564 7.399083 5.196964 21 H 11.553001 12.603637 11.891451 9.668555 7.499397 22 H 12.687297 13.770151 12.806498 10.427362 8.420569 23 H 11.721924 12.803306 11.622730 9.201900 7.472776 24 H 9.350085 10.423715 9.200833 6.798228 5.174190 25 H 6.916763 7.982320 7.257277 5.126011 2.864219 26 H 7.345489 8.404013 7.037499 4.623527 3.369552 27 H 5.158473 6.173544 4.610375 2.185314 2.109719 28 H 4.827629 5.892848 5.559330 3.828568 1.089792 29 H 3.399927 4.298836 4.955694 4.303479 2.662328 30 H 2.157081 2.490420 4.301849 4.961917 4.623767 11 12 13 14 15 11 C 0.000000 12 C 1.456869 0.000000 13 C 2.493524 1.351764 0.000000 14 C 3.876221 2.523849 1.464782 0.000000 15 C 4.519802 3.065916 2.530312 1.409249 0.000000 16 C 5.906625 4.451716 3.798122 2.436685 1.391214 17 C 6.658641 5.241704 4.288677 2.824736 2.421530 18 C 6.251958 4.952580 3.765128 2.441762 2.789213 19 C 4.957859 3.750861 2.473435 1.407759 2.411734 20 H 4.977959 4.005756 2.662381 2.156051 3.398274 21 H 7.106941 5.881707 4.623758 3.421312 3.876079 22 H 7.736814 6.311801 5.375192 3.911306 3.405661 23 H 6.562760 5.121620 4.674414 3.416767 2.146980 24 H 4.184867 2.795843 2.768969 2.164856 1.086152 25 H 2.707354 2.094133 1.089832 2.164152 3.457553 26 H 2.163369 1.089832 2.109614 2.779208 2.793928 27 H 1.089836 2.163333 3.369601 4.652340 5.114193 28 H 2.094044 2.707103 2.863749 4.197033 5.164025 29 H 4.006369 4.977800 5.194067 6.487439 7.466649 30 H 5.882386 7.107032 7.497779 8.861092 9.822418 16 17 18 19 20 16 C 0.000000 17 C 1.398454 0.000000 18 C 2.412519 1.395545 0.000000 19 C 2.780965 2.416312 1.393308 0.000000 20 H 3.868688 3.399932 2.150911 1.087725 0.000000 21 H 3.400798 2.157099 1.086889 2.150692 2.471610 22 H 2.160352 1.086574 2.158702 3.402770 4.298836 23 H 1.086995 2.157741 3.399127 3.867930 4.955654 24 H 2.143044 3.399659 3.875138 3.401824 4.303570 25 H 4.598657 4.828045 4.012471 2.621515 2.346954 26 H 4.138508 5.157558 5.155958 4.149755 4.634979 27 H 6.487561 7.345420 7.045173 5.800654 5.880534 28 H 6.447918 6.915476 6.237428 4.894771 4.615039 29 H 8.718487 9.118717 8.348261 7.027973 6.574061 30 H 11.115190 11.549986 10.759349 9.415264 8.901900 21 22 23 24 25 21 H 0.000000 22 H 2.490462 0.000000 23 H 4.301858 2.488741 0.000000 24 H 4.961994 4.293994 2.458631 0.000000 25 H 4.677041 5.893265 5.559115 3.828070 0.000000 26 H 6.171470 6.172615 4.610782 2.187557 3.061212 27 H 7.933304 8.403971 7.038577 4.625276 3.685097 28 H 6.913912 7.980885 7.252355 5.120119 2.432843 29 H 8.900295 10.158720 9.514219 7.392999 4.610159 30 H 11.284076 12.600312 11.885619 9.662956 6.911361 26 27 28 29 30 26 H 0.000000 27 H 2.442623 0.000000 28 H 3.684978 3.061239 0.000000 29 H 5.882039 4.636816 2.345524 0.000000 30 H 7.934511 6.173323 4.676129 2.471673 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2921096 0.1525324 0.1465380 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2617373844 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000047 -0.000015 0.000016 Rot= 1.000000 0.000000 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110774321 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000261 0.000000946 0.000000315 2 6 -0.000000442 -0.000001956 -0.000000090 3 6 0.000001831 0.000001810 -0.000005043 4 6 0.000000493 -0.000001030 0.000002855 5 6 -0.000001244 -0.000000358 -0.000002064 6 6 0.000003260 -0.000000605 0.000000414 7 1 0.000000700 -0.000001007 0.000000147 8 1 0.000000767 -0.000000689 0.000000204 9 1 -0.000000483 -0.000000406 0.000000252 10 6 -0.000628064 -0.001895327 0.000126710 11 6 0.000639508 0.003931104 -0.000289521 12 6 0.000590990 -0.003933599 0.000348987 13 6 -0.000604111 0.001903875 -0.000181867 14 6 -0.000004376 -0.000000766 0.000002601 15 6 0.000002097 0.000000135 0.000001025 16 6 -0.000000477 0.000001614 -0.000001001 17 6 -0.000002270 -0.000001430 -0.000001001 18 6 -0.000000378 0.000002565 0.000002334 19 6 0.000000778 -0.000000451 -0.000002505 20 1 -0.000000575 0.000000504 0.000000411 21 1 -0.000001100 0.000000717 -0.000000620 22 1 -0.000000461 0.000000527 -0.000000004 23 1 -0.000000908 -0.000000118 0.000000384 24 1 -0.000000677 -0.000000707 -0.000000905 25 1 0.000001021 -0.000000325 0.000001169 26 1 0.000000708 0.000000235 -0.000002319 27 1 0.000001159 -0.000003488 0.000001375 28 1 -0.000000009 -0.000002064 -0.000001718 29 1 0.000000755 0.000000204 -0.000000196 30 1 0.000001246 0.000000092 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933599 RMS 0.000665969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058727 RMS 0.000242063 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-08 DEPred=-2.64D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.09D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00206 0.00222 0.01436 0.01759 0.01810 Eigenvalues --- 0.01964 0.02000 0.02028 0.02061 0.02068 Eigenvalues --- 0.02080 0.02089 0.02100 0.02119 0.02125 Eigenvalues --- 0.02134 0.02149 0.02155 0.02165 0.02167 Eigenvalues --- 0.02174 0.02231 0.02333 0.02498 0.02713 Eigenvalues --- 0.02746 0.13747 0.14458 0.15783 0.15816 Eigenvalues --- 0.15942 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16035 0.16064 0.16167 Eigenvalues --- 0.19946 0.21179 0.21843 0.21944 0.22007 Eigenvalues --- 0.22014 0.22537 0.23101 0.23364 0.23668 Eigenvalues --- 0.27017 0.27309 0.34316 0.34793 0.34918 Eigenvalues --- 0.35048 0.35071 0.35072 0.35150 0.35163 Eigenvalues --- 0.35170 0.35177 0.35190 0.35217 0.35220 Eigenvalues --- 0.35370 0.35694 0.37323 0.39238 0.41226 Eigenvalues --- 0.41304 0.42019 0.42205 0.43902 0.44853 Eigenvalues --- 0.45146 0.45305 0.45780 0.46392 0.47044 Eigenvalues --- 0.47083 0.54481 0.555301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.72919237D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04875 -0.04875 Iteration 1 RMS(Cart)= 0.00008110 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 0.00000 0.00000 0.00000 0.00000 2.63300 R2 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66031 0.00000 0.00000 0.00000 0.00000 2.66031 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66306 0.00000 0.00000 0.00000 0.00000 2.66306 R7 2.76810 0.00000 0.00000 0.00001 0.00001 2.76812 R8 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R9 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R10 2.64274 0.00000 0.00000 0.00000 0.00000 2.64274 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.55448 0.00000 0.00000 0.00000 -0.00001 2.55447 R14 2.05941 0.00000 0.00000 0.00000 0.00000 2.05940 R15 2.75308 0.00001 0.00000 0.00002 0.00002 2.75311 R16 2.05949 0.00000 0.00000 0.00000 0.00000 2.05950 R17 2.55446 0.00000 0.00000 -0.00001 -0.00001 2.55445 R18 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R19 2.76804 0.00000 0.00000 0.00001 0.00001 2.76804 R20 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R21 2.66309 0.00000 0.00000 0.00000 0.00000 2.66310 R22 2.66028 0.00000 0.00000 0.00000 0.00000 2.66028 R23 2.62901 0.00000 0.00000 0.00000 0.00000 2.62901 R24 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R25 2.64269 0.00000 0.00000 0.00000 0.00000 2.64270 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63720 0.00000 0.00000 0.00000 0.00000 2.63719 R28 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63297 0.00000 0.00000 0.00000 0.00000 2.63297 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A2 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A3 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A4 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A5 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A6 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A7 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 A8 2.07441 0.00000 0.00000 0.00000 0.00000 2.07442 A9 2.15329 0.00000 0.00000 0.00000 0.00000 2.15329 A10 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A11 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A12 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A13 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A14 2.08698 0.00000 0.00000 0.00000 0.00000 2.08697 A15 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A16 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A17 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22142 0.00000 0.00000 -0.00001 -0.00001 2.22141 A20 2.00704 0.00000 0.00000 0.00000 0.00000 2.00704 A21 2.05445 0.00000 0.00000 0.00001 0.00002 2.05447 A22 2.18428 0.00003 0.00000 0.00003 0.00003 2.18431 A23 2.07983 0.00006 0.00000 0.00000 0.00001 2.07983 A24 2.01680 -0.00002 -0.00001 -0.00003 -0.00003 2.01677 A25 2.18439 0.00002 0.00000 0.00001 0.00001 2.18440 A26 2.01686 -0.00002 0.00000 -0.00003 -0.00003 2.01683 A27 2.07967 0.00006 0.00001 0.00001 0.00002 2.07969 A28 2.22092 0.00000 0.00000 0.00000 0.00000 2.22091 A29 2.05455 0.00000 0.00000 0.00000 0.00000 2.05456 A30 2.00745 0.00000 0.00000 0.00000 0.00000 2.00745 A31 2.15323 0.00000 0.00000 -0.00001 -0.00001 2.15322 A32 2.07447 0.00000 0.00000 0.00001 0.00001 2.07448 A33 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 A34 2.11079 0.00000 0.00000 0.00000 0.00000 2.11079 A35 2.09072 0.00000 0.00000 -0.00001 -0.00001 2.09071 A36 2.08159 0.00000 0.00000 0.00001 0.00001 2.08160 A37 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A38 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A39 2.09383 0.00000 0.00000 0.00000 0.00000 2.09382 A40 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A41 2.09869 0.00000 0.00000 0.00000 -0.00001 2.09868 A42 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A43 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A44 2.09721 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.09001 0.00000 0.00000 0.00000 0.00000 2.09000 A46 2.11741 0.00000 0.00000 0.00000 0.00000 2.11741 A47 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A48 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 D1 0.00238 0.00000 0.00000 0.00003 0.00002 0.00240 D2 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D3 -3.13956 0.00000 0.00000 0.00001 0.00001 -3.13954 D4 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D5 0.00427 0.00000 0.00000 -0.00001 0.00000 0.00426 D6 3.13962 0.00000 0.00000 -0.00002 -0.00002 3.13960 D7 -3.13698 0.00000 0.00000 0.00001 0.00001 -3.13697 D8 -0.00162 0.00000 0.00000 -0.00001 -0.00001 -0.00163 D9 -0.01094 0.00000 0.00000 -0.00003 -0.00003 -0.01096 D10 3.13155 0.00000 0.00000 0.00001 0.00001 3.13156 D11 3.13579 0.00000 0.00000 -0.00001 -0.00001 3.13578 D12 -0.00490 0.00000 0.00000 0.00002 0.00002 -0.00488 D13 0.01315 0.00000 0.00000 0.00001 0.00001 0.01317 D14 -3.11484 0.00000 0.00000 0.00001 0.00001 -3.11482 D15 -3.12938 0.00000 0.00000 -0.00002 -0.00002 -3.12940 D16 0.02582 0.00000 0.00000 -0.00003 -0.00002 0.02579 D17 -2.97801 0.00000 0.00002 -0.00011 -0.00009 -2.97810 D18 0.13777 0.00000 0.00002 -0.00005 -0.00003 0.13774 D19 0.16453 0.00000 0.00002 -0.00007 -0.00005 0.16448 D20 -3.00287 0.00000 0.00002 -0.00001 0.00001 -3.00286 D21 -0.00689 0.00000 0.00000 0.00001 0.00000 -0.00688 D22 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D23 3.12117 0.00000 0.00000 0.00001 0.00001 3.12118 D24 -0.01242 0.00000 0.00000 0.00000 0.00000 -0.01242 D25 -0.00204 0.00000 0.00000 -0.00001 -0.00001 -0.00204 D26 -3.13740 0.00000 0.00000 0.00001 0.00001 -3.13739 D27 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D28 -0.00384 0.00000 0.00000 0.00001 0.00001 -0.00382 D29 -3.12906 0.00052 -0.00001 0.00003 0.00003 -3.12903 D30 0.08837 -0.00052 -0.00001 -0.00004 -0.00004 0.08833 D31 0.03896 0.00052 -0.00001 -0.00003 -0.00003 0.03893 D32 -3.02680 -0.00052 -0.00001 -0.00010 -0.00011 -3.02690 D33 0.62832 -0.00206 0.00000 0.00000 0.00000 0.62832 D34 -2.58647 -0.00105 0.00001 0.00000 0.00001 -2.58646 D35 -2.58667 -0.00104 0.00000 0.00007 0.00007 -2.58660 D36 0.48173 -0.00003 0.00001 0.00007 0.00008 0.48181 D37 -3.12761 0.00052 -0.00001 -0.00002 -0.00003 -3.12764 D38 0.04018 0.00052 -0.00002 0.00004 0.00001 0.04020 D39 0.08960 -0.00052 -0.00002 -0.00002 -0.00004 0.08956 D40 -3.02579 -0.00052 -0.00004 0.00004 0.00000 -3.02579 D41 0.17204 0.00000 -0.00005 0.00008 0.00003 0.17207 D42 -2.97142 0.00000 -0.00004 0.00009 0.00004 -2.97137 D43 -2.99515 0.00000 -0.00003 0.00002 -0.00001 -2.99517 D44 0.14458 0.00000 -0.00003 0.00003 0.00000 0.14458 D45 -3.13063 0.00000 0.00000 -0.00001 -0.00001 -3.13063 D46 0.02520 0.00000 0.00000 0.00001 0.00000 0.02520 D47 0.01281 0.00000 0.00000 -0.00002 -0.00002 0.01279 D48 -3.11455 0.00000 -0.00001 -0.00001 -0.00001 -3.11457 D49 3.13248 0.00000 0.00000 0.00001 0.00001 3.13248 D50 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D51 -0.01087 0.00000 0.00000 0.00002 0.00002 -0.01085 D52 3.13588 0.00000 0.00000 0.00001 0.00001 3.13590 D53 -0.00662 0.00000 0.00000 0.00002 0.00002 -0.00660 D54 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D55 3.12081 0.00000 0.00000 0.00001 0.00001 3.12083 D56 -0.01258 0.00000 0.00000 -0.00001 0.00000 -0.01258 D57 -0.00194 0.00000 0.00000 -0.00002 -0.00001 -0.00195 D58 -3.13730 0.00000 0.00000 -0.00001 -0.00001 -3.13731 D59 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D60 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D61 0.00389 0.00000 0.00000 0.00001 0.00001 0.00391 D62 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D63 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D64 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D65 0.00268 0.00000 0.00000 -0.00002 -0.00002 0.00266 D66 3.13907 0.00000 0.00000 -0.00001 -0.00001 3.13906 D67 -3.13949 0.00000 0.00000 0.00000 -0.00001 -3.13949 D68 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.580083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4648 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3518 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4569 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0898 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3518 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0898 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4648 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4092 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4078 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.089 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7483 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1627 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3169 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7072 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7702 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8551 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3747 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9425 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7856 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2674 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4583 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5749 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9652 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.419 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3357 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2444 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.278 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.9949 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7116 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.15 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.1654 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.5542 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.1563 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.5576 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.1565 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.2491 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7173 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0183 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.371 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8586 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7703 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9394 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7892 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2665 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.462 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5689 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9674 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4156 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2459 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3375 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.09 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1615 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7485 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3188 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9763 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7043 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1365 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.84 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8833 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1799 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2445 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8871 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7356 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.093 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6267 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4246 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6677 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.281 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7537 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.467 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3001 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.4792 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.6274 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.8938 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.427 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.0518 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3946 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9361 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.83 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7115 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1166 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7596 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4231 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2198 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.2817 -DE/DX = 0.0005 ! ! D30 D(3,10,11,27) 5.0634 -DE/DX = -0.0005 ! ! D31 D(28,10,11,12) 2.2322 -DE/DX = 0.0005 ! ! D32 D(28,10,11,27) -173.4226 -DE/DX = -0.0005 ! ! D33 D(10,11,12,13) 36.0 -DE/DX = -0.0021 ! ! D34 D(10,11,12,26) -148.1936 -DE/DX = -0.001 ! ! D35 D(27,11,12,13) -148.2053 -DE/DX = -0.001 ! ! D36 D(27,11,12,26) 27.601 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.199 -DE/DX = 0.0005 ! ! D38 D(11,12,13,25) 2.3024 -DE/DX = 0.0005 ! ! D39 D(26,12,13,14) 5.1335 -DE/DX = -0.0005 ! ! D40 D(26,12,13,25) -173.3651 -DE/DX = -0.0005 ! ! D41 D(12,13,14,15) 9.857 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.2496 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.6097 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 8.2837 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.3717 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.4437 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7338 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4508 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4777 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2265 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6229 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6729 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3793 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9096 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8095 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7208 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1109 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7541 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4175 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2257 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2229 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7442 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8658 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.1014 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1534 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8554 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8794 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370301 RMS(Int)= 0.00369316 Iteration 2 RMS(Cart)= 0.00014907 RMS(Int)= 0.00369279 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00369279 Iteration 1 RMS(Cart)= 0.00699882 RMS(Int)= 0.00187450 Iteration 2 RMS(Cart)= 0.00356366 RMS(Int)= 0.00209558 Iteration 3 RMS(Cart)= 0.00181123 RMS(Int)= 0.00234710 Iteration 4 RMS(Cart)= 0.00091970 RMS(Int)= 0.00249978 Iteration 5 RMS(Cart)= 0.00046678 RMS(Int)= 0.00258241 Iteration 6 RMS(Cart)= 0.00023685 RMS(Int)= 0.00262552 Iteration 7 RMS(Cart)= 0.00012017 RMS(Int)= 0.00264768 Iteration 8 RMS(Cart)= 0.00006096 RMS(Int)= 0.00265899 Iteration 9 RMS(Cart)= 0.00003093 RMS(Int)= 0.00266475 Iteration 10 RMS(Cart)= 0.00001569 RMS(Int)= 0.00266767 Iteration 11 RMS(Cart)= 0.00000796 RMS(Int)= 0.00266916 Iteration 12 RMS(Cart)= 0.00000404 RMS(Int)= 0.00266991 Iteration 13 RMS(Cart)= 0.00000205 RMS(Int)= 0.00267030 Iteration 14 RMS(Cart)= 0.00000104 RMS(Int)= 0.00267049 Iteration 15 RMS(Cart)= 0.00000053 RMS(Int)= 0.00267059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121651 0.591422 0.016939 2 6 0 0.153067 0.662070 1.408118 3 6 0 1.219527 0.112637 2.144787 4 6 0 2.252041 -0.525611 1.428861 5 6 0 2.222698 -0.594219 0.039691 6 6 0 1.158606 -0.035455 -0.675355 7 1 0 1.137273 -0.094466 -1.760121 8 1 0 3.030398 -1.092847 -0.490014 9 1 0 3.078123 -0.982771 1.965734 10 6 0 1.203899 0.228725 3.604923 11 6 0 2.205396 -0.073592 4.461037 12 6 0 2.139506 0.064295 5.909896 13 6 0 1.062362 -0.231983 6.671001 14 6 0 0.945544 -0.113801 8.126332 15 6 0 1.907528 0.528200 8.931608 16 6 0 1.751747 0.599969 10.312209 17 6 0 0.628208 0.040467 10.928942 18 6 0 -0.340120 -0.590502 10.146752 19 6 0 -0.182280 -0.664048 8.764365 20 1 0 -0.939747 -1.159381 8.160981 21 1 0 -1.220167 -1.025820 10.612996 22 1 0 0.508136 0.102031 12.007106 23 1 0 2.506831 1.101847 10.911844 24 1 0 2.777970 0.986316 8.470928 25 1 0 0.179076 -0.625329 6.168150 26 1 0 3.073240 0.340076 6.399614 27 1 0 3.178405 -0.354748 4.058599 28 1 0 0.280338 0.626121 4.025398 29 1 0 -0.657182 1.154427 1.941287 30 1 0 -0.713394 1.025973 -0.526410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393326 0.000000 3 C 2.441783 1.407798 0.000000 4 C 2.789237 2.411785 1.409254 0.000000 5 C 2.412604 2.781048 2.436684 1.391173 0.000000 6 C 1.395536 2.416301 2.824685 2.421483 1.398499 7 H 2.158673 3.402755 3.911261 3.405613 2.160375 8 H 3.399201 3.868032 3.416815 2.147016 1.087012 9 H 3.875127 3.401822 2.164800 1.086112 2.142981 10 C 3.765161 2.473457 1.464827 2.530389 3.798167 11 C 4.953205 3.751475 2.524209 3.066037 4.451927 12 C 6.251123 4.956742 3.876177 4.521098 5.907612 13 C 6.770486 5.415173 4.542034 5.383454 6.741800 14 C 8.181588 6.809141 5.992096 6.836127 8.200956 15 C 9.092012 7.726510 6.834250 7.584221 8.968018 16 C 10.423525 9.046683 8.199239 8.968338 10.352416 17 C 10.937640 9.552918 8.804331 9.654471 11.023657 18 C 10.208980 8.841713 8.182807 9.095335 10.426923 19 C 8.842287 7.482340 6.810808 7.730116 9.050344 20 H 8.397458 7.079060 6.517291 7.477340 8.733603 21 H 10.802424 9.458569 8.885873 9.831315 11.128089 22 H 12.006372 10.619711 9.887948 10.739385 12.109645 23 H 11.164613 9.800736 8.916108 9.624994 11.007320 24 H 8.870282 7.541786 6.573592 7.221719 8.596056 25 H 6.270660 4.931124 4.220732 5.173779 6.460292 26 H 7.036590 5.791902 4.646669 5.111963 6.484208 27 H 5.154997 4.148692 2.778188 2.793361 4.137915 28 H 4.011748 2.620619 2.163894 3.457759 4.598679 29 H 2.150969 1.087744 2.156101 3.398335 3.868790 30 H 1.086906 2.150716 3.421354 3.876120 3.400901 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 H 2.157784 2.488746 0.000000 9 H 3.399604 4.293947 2.458677 0.000000 10 C 4.288663 5.375182 4.674523 2.769003 0.000000 11 C 5.242113 6.312220 5.121758 2.795495 1.351785 12 C 6.658652 7.736849 6.564413 4.187334 2.493050 13 C 7.349615 8.432576 7.476255 5.173636 3.103727 14 C 8.804614 9.888330 8.918888 6.576926 4.541718 15 C 9.652582 10.737508 9.625777 7.223346 5.381296 16 C 11.021894 12.107888 11.008569 8.598138 6.739855 17 C 11.616661 12.699987 11.723799 9.348165 7.349021 18 C 10.939481 12.008428 11.169311 8.875095 6.771310 19 C 9.555178 10.622167 9.805544 7.546734 5.416491 20 H 9.151346 10.191973 9.518729 7.386173 5.222999 21 H 11.578698 12.630081 11.889012 9.656722 7.520842 22 H 12.699875 13.782995 12.804981 10.421649 8.431893 23 H 11.720681 12.801779 11.622959 9.203526 7.473357 24 H 9.344563 10.417981 9.202452 6.803304 5.170072 25 H 6.938372 8.003589 7.258083 5.117865 2.889603 26 H 7.339076 8.397504 7.037192 4.627012 3.364095 27 H 5.156729 6.171828 4.610485 2.187362 2.108303 28 H 4.827641 5.892860 5.559372 3.828622 1.089810 29 H 3.399959 4.298862 4.955775 4.303570 2.662373 30 H 2.157128 2.490460 4.301942 4.962000 4.623801 11 12 13 14 15 11 C 0.000000 12 C 1.456897 0.000000 13 C 2.493102 1.351777 0.000000 14 C 3.875981 2.523856 1.464787 0.000000 15 C 4.520718 3.065904 2.530321 1.409272 0.000000 16 C 5.907258 4.451703 3.798130 2.436696 1.391214 17 C 6.658403 5.241700 4.288681 2.824735 2.421546 18 C 6.250936 4.952600 3.765147 2.441777 2.789263 19 C 4.956639 3.750889 2.473456 1.407781 2.411789 20 H 4.975988 4.005817 2.662433 2.156099 3.398348 21 H 7.105478 5.881743 4.623791 3.421342 3.876148 22 H 7.736582 6.311795 5.375197 3.911306 3.405672 23 H 6.563950 5.121614 4.674435 3.416796 2.146991 24 H 4.186941 2.795826 2.768989 2.164899 1.086170 25 H 2.706404 2.094174 1.089851 2.164165 3.457582 26 H 2.163876 1.089834 2.108206 2.777526 2.793791 27 H 1.089841 2.163842 3.364128 4.646523 5.112822 28 H 2.094094 2.706195 2.889139 4.219911 5.169936 29 H 4.006435 4.975913 5.220073 6.513979 7.472248 30 H 5.882432 7.105625 7.519209 8.883755 9.827061 16 17 18 19 20 16 C 0.000000 17 C 1.398479 0.000000 18 C 2.412573 1.395565 0.000000 19 C 2.781011 2.416325 1.393311 0.000000 20 H 3.868751 3.399960 2.150921 1.087742 0.000000 21 H 3.400874 2.157147 1.086908 2.150703 2.471608 22 H 2.160367 1.086575 2.158717 3.402782 4.298861 23 H 1.087012 2.157787 3.399197 3.867993 4.955734 24 H 2.143061 3.399697 3.875207 3.401895 4.303662 25 H 4.598681 4.828058 4.012486 2.621527 2.346988 26 H 4.137908 5.155847 5.153450 4.147135 4.631939 27 H 6.484942 7.339028 7.035710 5.790864 5.868233 28 H 6.456758 6.937069 6.271851 4.933190 4.666870 29 H 8.728270 9.147190 8.394937 7.077201 6.642150 30 H 11.123582 11.575674 10.801329 9.458158 8.960903 21 22 23 24 25 21 H 0.000000 22 H 2.490507 0.000000 23 H 4.301952 2.488777 0.000000 24 H 4.962081 4.294026 2.458645 0.000000 25 H 4.677064 5.893279 5.559156 3.828111 0.000000 26 H 6.168598 6.170931 4.611001 2.189784 3.059701 27 H 7.921988 8.397485 7.038441 4.628980 3.676874 28 H 6.955348 8.002139 7.253050 5.111815 2.483499 29 H 8.959295 10.187552 9.512342 7.380024 4.661892 30 H 11.338123 12.626751 11.883151 9.651078 6.952729 26 27 28 29 30 26 H 0.000000 27 H 2.444216 0.000000 28 H 3.676824 3.059739 0.000000 29 H 5.869915 4.633827 2.345542 0.000000 30 H 7.923312 6.170478 4.676146 2.471677 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3026739 0.1519793 0.1463711 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.9631136418 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001023 0.002277 -0.000047 Rot= 1.000000 -0.000118 0.000000 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110446514 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030369 0.000005693 -0.000029642 2 6 0.000041463 -0.000007289 0.000065219 3 6 -0.000035805 -0.000127246 -0.000198452 4 6 -0.000028558 0.000033612 0.000044971 5 6 -0.000015603 0.000008875 -0.000039281 6 6 0.000008084 -0.000007951 0.000027337 7 1 0.000000082 -0.000002879 -0.000000131 8 1 -0.000009243 0.000005861 0.000001527 9 1 -0.000016071 -0.000011377 0.000013239 10 6 -0.000950700 -0.002397316 0.000516155 11 6 0.001057393 0.006560638 -0.000971434 12 6 0.000925432 -0.006572696 0.001062894 13 6 -0.000882159 0.002403448 -0.000603225 14 6 -0.000051336 0.000149817 0.000191151 15 6 -0.000024281 -0.000034467 -0.000046837 16 6 -0.000018622 -0.000009242 0.000033770 17 6 -0.000006656 -0.000010816 -0.000026261 18 6 0.000026377 -0.000002371 0.000034764 19 6 0.000048966 0.000012352 -0.000055924 20 1 0.000005306 0.000012314 0.000002273 21 1 0.000009347 0.000008492 -0.000004261 22 1 -0.000001313 0.000002130 0.000000526 23 1 -0.000011868 -0.000005082 -0.000002014 24 1 -0.000010159 0.000007482 -0.000016634 25 1 -0.000035109 0.000164263 -0.000112729 26 1 -0.000005632 0.000654250 -0.000139282 27 1 -0.000020186 -0.000658036 0.000144259 28 1 -0.000045866 -0.000158269 0.000105730 29 1 0.000004920 -0.000017855 -0.000000578 30 1 0.000011428 -0.000006335 0.000002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.006572696 RMS 0.001081442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003080593 RMS 0.000375125 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.00222 0.01438 0.01759 0.01810 Eigenvalues --- 0.01964 0.02000 0.02030 0.02062 0.02068 Eigenvalues --- 0.02083 0.02094 0.02100 0.02119 0.02125 Eigenvalues --- 0.02134 0.02149 0.02155 0.02165 0.02167 Eigenvalues --- 0.02174 0.02231 0.02333 0.02499 0.02713 Eigenvalues --- 0.02746 0.13733 0.14453 0.15782 0.15815 Eigenvalues --- 0.15940 0.15987 0.15997 0.15999 0.16000 Eigenvalues --- 0.16002 0.16005 0.16034 0.16063 0.16159 Eigenvalues --- 0.19947 0.21183 0.21843 0.21944 0.22007 Eigenvalues --- 0.22014 0.22539 0.23101 0.23366 0.23669 Eigenvalues --- 0.27017 0.27310 0.34314 0.34793 0.34918 Eigenvalues --- 0.35048 0.35071 0.35072 0.35150 0.35163 Eigenvalues --- 0.35170 0.35177 0.35190 0.35217 0.35220 Eigenvalues --- 0.35370 0.35693 0.37323 0.39237 0.41226 Eigenvalues --- 0.41304 0.42019 0.42205 0.43902 0.44853 Eigenvalues --- 0.45146 0.45305 0.45780 0.46392 0.47044 Eigenvalues --- 0.47083 0.54481 0.555301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.08640733D-05 EMin= 2.06237134D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01242162 RMS(Int)= 0.00004229 Iteration 2 RMS(Cart)= 0.00015825 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001071 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 0.00002 0.00000 0.00011 0.00011 2.63311 R2 2.63718 -0.00002 0.00000 -0.00005 -0.00005 2.63713 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66035 -0.00008 0.00000 -0.00032 -0.00032 2.66003 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66310 -0.00006 0.00000 -0.00030 -0.00030 2.66280 R7 2.76812 0.00012 0.00000 0.00089 0.00089 2.76901 R8 2.62894 0.00002 0.00000 0.00011 0.00011 2.62905 R9 2.05245 0.00000 0.00000 -0.00004 -0.00004 2.05242 R10 2.64278 -0.00004 0.00000 -0.00013 -0.00013 2.64265 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05334 0.00000 0.00000 0.00001 0.00001 2.05334 R13 2.55450 -0.00017 0.00000 -0.00081 -0.00081 2.55369 R14 2.05944 0.00002 0.00000 -0.00005 -0.00005 2.05939 R15 2.75314 0.00001 0.00000 0.00162 0.00162 2.75475 R16 2.05950 0.00010 0.00000 0.00037 0.00037 2.05987 R17 2.55449 -0.00018 0.00000 -0.00086 -0.00086 2.55363 R18 2.05949 0.00010 0.00000 0.00032 0.00032 2.05981 R19 2.76805 0.00012 0.00000 0.00080 0.00080 2.76885 R20 2.05952 0.00002 0.00000 -0.00006 -0.00006 2.05946 R21 2.66314 -0.00006 0.00000 -0.00028 -0.00028 2.66286 R22 2.66032 -0.00007 0.00000 -0.00034 -0.00034 2.65998 R23 2.62901 0.00002 0.00000 0.00009 0.00009 2.62910 R24 2.05256 0.00000 0.00000 0.00004 0.00004 2.05261 R25 2.64274 -0.00003 0.00000 -0.00004 -0.00004 2.64271 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63724 -0.00004 0.00000 -0.00013 -0.00013 2.63710 R28 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 R29 2.63298 0.00001 0.00000 0.00011 0.00011 2.63309 R30 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 A1 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A2 2.09000 0.00000 0.00000 0.00004 0.00004 2.09003 A3 2.09725 -0.00001 0.00000 -0.00004 -0.00004 2.09721 A4 2.11737 -0.00001 0.00000 -0.00014 -0.00014 2.11723 A5 2.08928 0.00001 0.00000 0.00008 0.00008 2.08936 A6 2.07653 0.00000 0.00000 0.00005 0.00005 2.07658 A7 2.05550 0.00002 0.00000 0.00020 0.00020 2.05570 A8 2.07441 0.00001 0.00000 0.00012 0.00012 2.07452 A9 2.15328 -0.00003 0.00000 -0.00032 -0.00032 2.15296 A10 2.11083 0.00000 0.00000 -0.00002 -0.00002 2.11082 A11 2.09067 -0.00002 0.00000 -0.00011 -0.00011 2.09056 A12 2.08160 0.00001 0.00000 0.00013 0.00013 2.08173 A13 2.10239 -0.00001 0.00000 -0.00010 -0.00010 2.10228 A14 2.08697 0.00001 0.00000 0.00008 0.00008 2.08705 A15 2.09381 0.00000 0.00000 0.00002 0.00002 2.09383 A16 2.08427 -0.00001 0.00000 0.00004 0.00004 2.08431 A17 2.10024 0.00000 0.00000 -0.00003 -0.00003 2.10021 A18 2.09865 0.00000 0.00000 -0.00001 -0.00001 2.09864 A19 2.22140 -0.00001 0.00000 0.00024 0.00024 2.22164 A20 2.00703 0.00010 0.00000 0.00083 0.00083 2.00785 A21 2.05449 -0.00009 0.00000 -0.00100 -0.00100 2.05349 A22 2.18359 -0.00033 0.00000 -0.00251 -0.00257 2.18102 A23 2.07748 0.00049 0.00000 0.00369 0.00364 2.08112 A24 2.01753 0.00000 0.00000 0.00056 0.00050 2.01803 A25 2.18368 -0.00035 0.00000 -0.00273 -0.00277 2.18091 A26 2.01759 0.00001 0.00000 0.00071 0.00066 2.01825 A27 2.07734 0.00049 0.00000 0.00364 0.00359 2.08094 A28 2.22090 0.00001 0.00000 0.00020 0.00020 2.22110 A29 2.05458 -0.00010 0.00000 -0.00109 -0.00109 2.05348 A30 2.00744 0.00010 0.00000 0.00092 0.00092 2.00836 A31 2.15321 -0.00001 0.00000 -0.00035 -0.00035 2.15286 A32 2.07447 -0.00001 0.00000 0.00009 0.00009 2.07456 A33 2.05550 0.00002 0.00000 0.00027 0.00027 2.05577 A34 2.11078 -0.00001 0.00000 -0.00012 -0.00012 2.11065 A35 2.09073 -0.00001 0.00000 -0.00016 -0.00016 2.09057 A36 2.08159 0.00002 0.00000 0.00028 0.00028 2.08188 A37 2.10245 0.00000 0.00000 -0.00005 -0.00005 2.10240 A38 2.08686 0.00001 0.00000 0.00010 0.00010 2.08696 A39 2.09384 0.00000 0.00000 -0.00005 -0.00005 2.09380 A40 2.08422 -0.00001 0.00000 0.00006 0.00006 2.08428 A41 2.09867 0.00000 0.00000 -0.00008 -0.00008 2.09859 A42 2.10028 0.00000 0.00000 0.00002 0.00002 2.10030 A43 2.09596 0.00000 0.00000 -0.00005 -0.00005 2.09590 A44 2.09724 0.00000 0.00000 0.00004 0.00004 2.09728 A45 2.08999 0.00000 0.00000 0.00001 0.00001 2.09000 A46 2.11740 0.00000 0.00000 -0.00010 -0.00010 2.11730 A47 2.07655 0.00000 0.00000 0.00007 0.00007 2.07662 A48 2.08922 0.00000 0.00000 0.00003 0.00003 2.08925 D1 0.00240 0.00001 0.00000 0.00024 0.00024 0.00264 D2 3.13881 0.00001 0.00000 0.00029 0.00029 3.13909 D3 -3.13954 0.00000 0.00000 0.00001 0.00001 -3.13953 D4 -0.00314 0.00000 0.00000 0.00006 0.00006 -0.00308 D5 0.00426 0.00000 0.00000 -0.00010 -0.00010 0.00416 D6 3.13960 0.00000 0.00000 -0.00023 -0.00023 3.13937 D7 -3.13697 0.00000 0.00000 0.00012 0.00012 -3.13685 D8 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00164 D9 -0.01096 -0.00001 0.00000 -0.00019 -0.00019 -0.01116 D10 3.13156 -0.00001 0.00000 -0.00001 -0.00001 3.13154 D11 3.13578 -0.00001 0.00000 -0.00024 -0.00024 3.13554 D12 -0.00488 -0.00001 0.00000 -0.00007 -0.00007 -0.00495 D13 0.01317 0.00000 0.00000 0.00001 0.00001 0.01318 D14 -3.11482 0.00001 0.00000 0.00009 0.00009 -3.11474 D15 -3.12940 0.00001 0.00000 -0.00017 -0.00017 -3.12957 D16 0.02579 0.00001 0.00000 -0.00010 -0.00010 0.02570 D17 -2.97810 -0.00005 0.00000 -0.00155 -0.00155 -2.97965 D18 0.13774 0.00008 0.00000 0.00161 0.00161 0.13935 D19 0.16448 -0.00006 0.00000 -0.00136 -0.00136 0.16312 D20 -3.00286 0.00007 0.00000 0.00180 0.00180 -3.00107 D21 -0.00688 0.00000 0.00000 0.00012 0.00012 -0.00676 D22 -3.14048 0.00000 0.00000 0.00001 0.00001 -3.14047 D23 3.12118 0.00000 0.00000 0.00004 0.00004 3.12122 D24 -0.01242 0.00000 0.00000 -0.00007 -0.00007 -0.01249 D25 -0.00204 0.00000 0.00000 -0.00008 -0.00008 -0.00212 D26 -3.13739 0.00000 0.00000 0.00005 0.00005 -3.13734 D27 3.13152 0.00000 0.00000 0.00004 0.00004 3.13156 D28 -0.00382 0.00000 0.00000 0.00017 0.00017 -0.00366 D29 3.13827 0.00096 0.00000 0.01052 0.01053 -3.13439 D30 0.10422 -0.00087 0.00000 -0.00984 -0.00985 0.09437 D31 0.02304 0.00083 0.00000 0.00726 0.00728 0.03031 D32 -3.01101 -0.00100 0.00000 -0.01309 -0.01310 -3.02411 D33 0.69115 -0.00308 0.00000 0.00000 0.00000 0.69115 D34 -2.55456 -0.00129 0.00000 0.01872 0.01872 -2.53584 D35 -2.55470 -0.00127 0.00000 0.01991 0.01991 -2.53479 D36 0.48278 0.00052 0.00000 0.03864 0.03862 0.52140 D37 3.13965 0.00094 0.00000 0.00905 0.00906 -3.13447 D38 0.02431 0.00082 0.00000 0.00753 0.00755 0.03185 D39 0.10545 -0.00088 0.00000 -0.01008 -0.01009 0.09535 D40 -3.00990 -0.00100 0.00000 -0.01160 -0.01161 -3.02151 D41 0.17207 -0.00005 0.00000 0.00122 0.00122 0.17329 D42 -2.97137 -0.00003 0.00000 0.00201 0.00201 -2.96936 D43 -2.99517 0.00006 0.00000 0.00268 0.00268 -2.99249 D44 0.14458 0.00008 0.00000 0.00347 0.00347 0.14805 D45 -3.13063 0.00002 0.00000 0.00050 0.00050 -3.13013 D46 0.02520 0.00002 0.00000 0.00054 0.00054 0.02575 D47 0.01279 0.00000 0.00000 -0.00028 -0.00028 0.01250 D48 -3.11457 0.00000 0.00000 -0.00024 -0.00024 -3.11480 D49 3.13248 -0.00002 0.00000 -0.00056 -0.00056 3.13192 D50 -0.00396 -0.00002 0.00000 -0.00053 -0.00053 -0.00449 D51 -0.01085 -0.00001 0.00000 0.00018 0.00018 -0.01067 D52 3.13590 0.00000 0.00000 0.00021 0.00021 3.13611 D53 -0.00660 0.00000 0.00000 0.00033 0.00033 -0.00627 D54 -3.14001 0.00000 0.00000 0.00014 0.00014 -3.13987 D55 3.12083 0.00000 0.00000 0.00028 0.00028 3.12110 D56 -0.01258 0.00000 0.00000 0.00009 0.00009 -0.01249 D57 -0.00195 0.00000 0.00000 -0.00026 -0.00026 -0.00221 D58 -3.13731 0.00000 0.00000 -0.00022 -0.00022 -3.13754 D59 3.13143 0.00000 0.00000 -0.00007 -0.00007 3.13135 D60 -0.00394 0.00000 0.00000 -0.00004 -0.00004 -0.00398 D61 0.00391 0.00000 0.00000 0.00016 0.00016 0.00406 D62 -3.13713 0.00000 0.00000 0.00007 0.00007 -3.13706 D63 3.13926 0.00000 0.00000 0.00012 0.00012 3.13938 D64 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00173 D65 0.00266 0.00001 0.00000 -0.00013 -0.00013 0.00253 D66 3.13906 0.00000 0.00000 -0.00016 -0.00016 3.13890 D67 -3.13949 0.00000 0.00000 -0.00004 -0.00004 -3.13953 D68 -0.00309 0.00000 0.00000 -0.00007 -0.00007 -0.00316 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.031201 0.001800 NO RMS Displacement 0.012530 0.001200 NO Predicted change in Energy=-2.558311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118334 0.596130 0.024827 2 6 0 0.156832 0.670717 1.415681 3 6 0 1.223376 0.116962 2.148655 4 6 0 2.248351 -0.529871 1.429918 5 6 0 2.211908 -0.602647 0.041069 6 6 0 1.147952 -0.039371 -0.670492 7 1 0 1.120928 -0.101635 -1.754952 8 1 0 3.013887 -1.107931 -0.490986 9 1 0 3.074039 -0.990496 1.964389 10 6 0 1.215764 0.237350 3.608977 11 6 0 2.218574 -0.070038 4.461059 12 6 0 2.152568 0.062212 5.911298 13 6 0 1.073555 -0.237104 6.667745 14 6 0 0.948999 -0.116145 8.122631 15 6 0 1.903528 0.533342 8.930511 16 6 0 1.741239 0.607101 10.310304 17 6 0 0.618585 0.041765 10.923273 18 6 0 -0.342383 -0.596754 10.138263 19 6 0 -0.178027 -0.672149 8.756674 20 1 0 -0.929666 -1.173496 8.151013 21 1 0 -1.221706 -1.036610 10.601564 22 1 0 0.493530 0.104727 12.000794 23 1 0 2.490495 1.114898 10.912229 24 1 0 2.773101 0.995697 8.472380 25 1 0 0.194541 -0.634193 6.160434 26 1 0 3.081861 0.353061 6.401130 27 1 0 3.186361 -0.369280 4.058545 28 1 0 0.296552 0.640058 4.033837 29 1 0 -0.647807 1.169539 1.951297 30 1 0 -0.716592 1.034163 -0.515867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393384 0.000000 3 C 2.441591 1.407626 0.000000 4 C 2.789109 2.411652 1.409096 0.000000 5 C 2.412547 2.781070 2.436587 1.391232 0.000000 6 C 1.395508 2.416332 2.824486 2.421403 1.398428 7 H 2.158630 3.402781 3.911065 3.405563 2.160310 8 H 3.399135 3.868040 3.416724 2.147108 1.086998 9 H 3.874981 3.401589 2.164572 1.086092 2.143096 10 C 3.765528 2.473801 1.465296 2.530448 3.798404 11 C 4.953275 3.751510 2.524400 3.065966 4.451969 12 C 6.250897 4.956190 3.876065 4.521339 5.908059 13 C 6.762771 5.408206 4.535414 5.375936 6.733669 14 C 8.171400 6.799255 5.984815 6.830220 8.194100 15 C 9.083064 7.716378 6.828583 7.583418 8.967037 16 C 10.412731 9.034861 8.192736 8.967225 10.350952 17 C 10.923996 9.539555 8.795757 9.649182 11.017092 18 C 10.193959 8.828314 8.172810 9.085794 10.415266 19 C 8.828449 7.470315 6.800922 7.719386 9.037610 20 H 8.382408 7.067269 6.506086 7.462383 8.715879 21 H 10.785588 9.444352 8.874729 9.819225 11.113149 22 H 11.991916 10.605581 9.879143 10.734316 12.103233 23 H 11.154899 9.789162 8.910762 9.626947 11.009527 24 H 8.863892 7.533092 6.569879 7.224887 8.599805 25 H 6.258209 4.921067 4.209169 5.158178 6.443400 26 H 7.035539 5.788903 4.646853 5.117348 6.490036 27 H 5.159039 4.152634 2.781622 2.795592 4.140547 28 H 4.013210 2.622061 2.164842 3.458128 4.599468 29 H 2.151059 1.087727 2.155967 3.398170 3.868796 30 H 1.086888 2.150776 3.421171 3.875973 3.400800 6 7 8 9 10 6 C 0.000000 7 H 1.086581 0.000000 8 H 2.157721 2.488681 0.000000 9 H 3.399567 4.293974 2.458918 0.000000 10 C 4.288943 5.375466 4.674691 2.768657 0.000000 11 C 5.242136 6.312259 5.121767 2.795071 1.351355 12 C 6.658794 7.737087 6.565086 4.187528 2.491778 13 C 7.341277 8.423919 7.467976 5.166342 3.098611 14 C 8.795709 9.879090 8.913014 6.572992 4.535328 15 C 9.647702 10.732882 9.627632 7.226273 5.373951 16 C 11.015798 12.101962 11.010397 8.601335 6.732059 17 C 11.606128 12.688983 11.719411 9.346466 7.341240 18 C 10.925244 11.993122 11.158261 8.867873 6.764253 19 C 9.540969 10.606934 9.792725 7.537401 5.410049 20 H 9.133547 10.172607 9.499476 7.371394 5.217608 21 H 11.561532 12.611328 11.873921 9.646571 7.514020 22 H 12.688993 13.771593 12.801067 10.420555 8.423883 23 H 11.717260 12.798950 11.629627 9.210702 7.465421 24 H 9.343692 10.417875 9.210058 6.810981 5.162661 25 H 6.922743 7.987186 7.239789 5.101495 2.883126 26 H 7.341787 8.400813 7.045593 4.635717 3.360331 27 H 5.160208 6.175304 4.612330 2.187238 2.110300 28 H 4.828791 5.894046 5.559982 3.828283 1.089784 29 H 3.399998 4.298905 4.955766 4.303261 2.662663 30 H 2.157060 2.490352 4.301821 4.961835 4.624202 11 12 13 14 15 11 C 0.000000 12 C 1.457752 0.000000 13 C 2.491675 1.351322 0.000000 14 C 3.875701 2.523962 1.465210 0.000000 15 C 4.520987 3.065881 2.530327 1.409124 0.000000 16 C 5.907625 4.451668 3.798253 2.436522 1.391261 17 C 6.658279 5.241509 4.288857 2.824483 2.421535 18 C 6.250326 4.952398 3.765465 2.441602 2.789247 19 C 4.955658 3.750617 2.473732 1.407601 2.411701 20 H 4.974413 4.005428 2.662669 2.155963 3.398220 21 H 7.104618 5.881473 4.624107 3.421158 3.876114 22 H 7.736532 6.311591 5.375379 3.911059 3.405649 23 H 6.564724 5.121684 4.674534 3.416655 2.147077 24 H 4.187360 2.795638 2.768567 2.164686 1.086192 25 H 2.702380 2.093064 1.089820 2.165132 3.457904 26 H 2.165214 1.090006 2.110135 2.780795 2.796201 27 H 1.090034 2.165089 3.359962 4.646145 5.118246 28 H 2.093065 2.702510 2.882813 4.209010 5.154723 29 H 4.006444 4.974926 5.214078 6.502934 7.458116 30 H 5.882538 7.105295 7.511659 8.872489 9.815799 16 17 18 19 20 16 C 0.000000 17 C 1.398460 0.000000 18 C 2.412539 1.395495 0.000000 19 C 2.780976 2.416281 1.393371 0.000000 20 H 3.868694 3.399907 2.150975 1.087720 0.000000 21 H 3.400833 2.157095 1.086890 2.150747 2.471685 22 H 2.160304 1.086579 2.158669 3.402770 4.298856 23 H 1.086994 2.157727 3.399114 3.867940 4.955659 24 H 2.143295 3.399825 3.875217 3.401719 4.303389 25 H 4.599402 4.829220 4.014076 2.623111 2.348849 26 H 4.140465 5.158916 5.156914 4.150484 4.635171 27 H 6.490469 7.340772 7.033260 5.786472 5.859755 28 H 6.440671 6.922860 6.261146 4.924663 4.663016 29 H 8.711882 9.130826 8.380900 7.065810 6.633682 30 H 11.109874 11.559476 10.784730 9.443599 8.946170 21 22 23 24 25 21 H 0.000000 22 H 2.490488 0.000000 23 H 4.301852 2.488632 0.000000 24 H 4.962074 4.294180 2.459052 0.000000 25 H 4.678817 5.894506 5.559700 3.827610 0.000000 26 H 6.172157 6.173927 4.613038 2.190523 3.060918 27 H 7.917543 8.399723 7.046985 4.638522 3.665938 28 H 6.946320 7.987352 7.235408 5.095138 2.481237 29 H 8.945590 10.169999 9.494747 7.365959 4.656162 30 H 11.319916 12.609324 11.869848 9.641992 6.941655 26 27 28 29 30 26 H 0.000000 27 H 2.453651 0.000000 28 H 3.666658 3.061106 0.000000 29 H 5.863281 4.637812 2.347156 0.000000 30 H 7.920668 6.174782 4.677776 2.471832 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2916187 0.1522363 0.1466594 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1514723508 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000910 0.000897 0.000009 Rot= 1.000000 -0.000047 0.000004 -0.000061 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110472113 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002156 -0.000012282 -0.000003153 2 6 0.000014704 0.000026371 0.000000316 3 6 -0.000010215 -0.000021168 0.000028192 4 6 0.000002999 0.000006590 -0.000016968 5 6 0.000013922 -0.000000247 0.000016746 6 6 -0.000016440 0.000002119 -0.000000535 7 1 0.000003507 0.000005055 -0.000001666 8 1 -0.000001871 -0.000002254 0.000002090 9 1 0.000009348 -0.000002897 0.000003442 10 6 -0.000891301 -0.002468313 0.000171588 11 6 0.000918993 0.005009661 -0.000394732 12 6 0.000841994 -0.005037676 0.000445090 13 6 -0.000850612 0.002404380 -0.000250006 14 6 0.000022646 -0.000003916 -0.000007771 15 6 -0.000016810 0.000007127 -0.000001407 16 6 0.000003822 -0.000013786 0.000008130 17 6 0.000008092 0.000017128 0.000003656 18 6 0.000000439 -0.000016661 -0.000014559 19 6 -0.000010703 0.000013319 0.000002929 20 1 -0.000002744 0.000002744 -0.000004742 21 1 0.000000673 0.000002076 0.000002455 22 1 -0.000005582 0.000002517 -0.000000486 23 1 0.000001079 0.000000433 -0.000000128 24 1 -0.000003384 0.000003677 0.000006588 25 1 -0.000021125 0.000022386 -0.000012559 26 1 -0.000005790 0.000024850 0.000010011 27 1 -0.000004452 0.000008817 -0.000000120 28 1 -0.000000428 0.000018146 0.000009521 29 1 0.000001371 0.000001324 -0.000001555 30 1 0.000000022 0.000000480 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037676 RMS 0.000855534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002679563 RMS 0.000315179 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-05 DEPred=-2.56D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 9.4145D-01 1.6798D-01 Trust test= 1.00D+00 RLast= 5.60D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00222 0.01432 0.01761 0.01809 Eigenvalues --- 0.01965 0.02000 0.02032 0.02061 0.02068 Eigenvalues --- 0.02083 0.02093 0.02103 0.02119 0.02125 Eigenvalues --- 0.02135 0.02149 0.02155 0.02165 0.02167 Eigenvalues --- 0.02174 0.02238 0.02326 0.02490 0.02706 Eigenvalues --- 0.02755 0.13799 0.14456 0.15782 0.15818 Eigenvalues --- 0.15944 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16035 0.16064 0.16163 Eigenvalues --- 0.19897 0.21165 0.21845 0.21944 0.22007 Eigenvalues --- 0.22014 0.22536 0.23102 0.23328 0.23663 Eigenvalues --- 0.27021 0.27312 0.34323 0.34793 0.34921 Eigenvalues --- 0.35056 0.35071 0.35072 0.35150 0.35163 Eigenvalues --- 0.35170 0.35177 0.35190 0.35217 0.35220 Eigenvalues --- 0.35370 0.35688 0.37317 0.39222 0.41225 Eigenvalues --- 0.41302 0.42018 0.42204 0.43901 0.44851 Eigenvalues --- 0.45146 0.45307 0.45783 0.46391 0.47045 Eigenvalues --- 0.47083 0.54464 0.555171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41149261D-07 EMin= 2.06276086D-03 Quartic linear search produced a step of 0.00537. Iteration 1 RMS(Cart)= 0.00088501 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 0.00000 0.00000 0.00000 0.00000 2.63311 R2 2.63713 -0.00001 0.00000 -0.00001 -0.00001 2.63712 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66003 0.00000 0.00000 0.00001 0.00001 2.66003 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66280 0.00001 0.00000 0.00001 0.00001 2.66281 R7 2.76901 -0.00003 0.00000 -0.00008 -0.00008 2.76893 R8 2.62905 -0.00001 0.00000 -0.00002 -0.00002 2.62903 R9 2.05242 0.00001 0.00000 0.00003 0.00003 2.05244 R10 2.64265 0.00002 0.00000 0.00003 0.00003 2.64268 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.55369 -0.00003 0.00000 -0.00003 -0.00004 2.55365 R14 2.05939 0.00001 0.00000 0.00003 0.00003 2.05942 R15 2.75475 -0.00005 0.00001 -0.00011 -0.00010 2.75465 R16 2.05987 -0.00001 0.00000 -0.00002 -0.00001 2.05985 R17 2.55363 0.00000 0.00000 0.00001 0.00001 2.55364 R18 2.05981 0.00001 0.00000 0.00002 0.00002 2.05983 R19 2.76885 0.00000 0.00000 -0.00002 -0.00001 2.76883 R20 2.05946 0.00001 0.00000 0.00003 0.00003 2.05950 R21 2.66286 0.00000 0.00000 0.00000 0.00000 2.66286 R22 2.65998 0.00000 0.00000 0.00000 0.00000 2.65998 R23 2.62910 0.00000 0.00000 0.00001 0.00001 2.62911 R24 2.05261 0.00000 0.00000 -0.00001 -0.00001 2.05260 R25 2.64271 -0.00001 0.00000 -0.00002 -0.00002 2.64269 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63710 0.00001 0.00000 0.00002 0.00002 2.63713 R28 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R29 2.63309 0.00000 0.00000 -0.00001 -0.00001 2.63308 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 A1 2.09595 0.00000 0.00000 -0.00001 -0.00001 2.09593 A2 2.09003 0.00000 0.00000 0.00000 0.00000 2.09004 A3 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A4 2.11723 0.00000 0.00000 0.00000 0.00000 2.11724 A5 2.08936 0.00000 0.00000 -0.00001 -0.00001 2.08935 A6 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A7 2.05570 0.00000 0.00000 0.00002 0.00002 2.05572 A8 2.07452 -0.00002 0.00000 -0.00004 -0.00004 2.07448 A9 2.15296 0.00001 0.00000 0.00002 0.00002 2.15298 A10 2.11082 0.00000 0.00000 -0.00002 -0.00002 2.11080 A11 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A12 2.08173 0.00000 0.00000 0.00002 0.00002 2.08175 A13 2.10228 0.00000 0.00000 0.00001 0.00001 2.10229 A14 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A15 2.09383 0.00000 0.00000 0.00000 0.00000 2.09382 A16 2.08431 0.00000 0.00000 0.00001 0.00001 2.08432 A17 2.10021 0.00000 0.00000 -0.00001 -0.00001 2.10020 A18 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A19 2.22164 0.00002 0.00000 0.00005 0.00006 2.22169 A20 2.00785 0.00000 0.00000 0.00002 0.00002 2.00788 A21 2.05349 -0.00002 -0.00001 -0.00009 -0.00009 2.05339 A22 2.18102 -0.00002 -0.00001 -0.00020 -0.00021 2.18081 A23 2.08112 0.00011 0.00002 0.00002 0.00003 2.08116 A24 2.01803 0.00000 0.00000 0.00015 0.00015 2.01818 A25 2.18091 0.00001 -0.00001 -0.00008 -0.00009 2.18081 A26 2.01825 -0.00001 0.00000 0.00015 0.00015 2.01840 A27 2.08094 0.00010 0.00002 -0.00004 -0.00002 2.08092 A28 2.22110 0.00000 0.00000 0.00003 0.00003 2.22113 A29 2.05348 0.00000 -0.00001 -0.00002 -0.00003 2.05346 A30 2.00836 0.00000 0.00000 0.00001 0.00001 2.00837 A31 2.15286 0.00002 0.00000 0.00008 0.00008 2.15293 A32 2.07456 -0.00002 0.00000 -0.00006 -0.00006 2.07450 A33 2.05577 0.00000 0.00000 -0.00001 -0.00001 2.05575 A34 2.11065 0.00001 0.00000 0.00002 0.00002 2.11068 A35 2.09057 0.00000 0.00000 0.00003 0.00002 2.09059 A36 2.08188 -0.00001 0.00000 -0.00005 -0.00005 2.08183 A37 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10238 A38 2.08696 0.00000 0.00000 -0.00001 -0.00001 2.08696 A39 2.09380 0.00000 0.00000 0.00002 0.00002 2.09382 A40 2.08428 0.00000 0.00000 0.00000 0.00000 2.08427 A41 2.09859 0.00000 0.00000 0.00003 0.00003 2.09862 A42 2.10030 0.00000 0.00000 -0.00002 -0.00002 2.10027 A43 2.09590 0.00000 0.00000 0.00001 0.00001 2.09592 A44 2.09728 -0.00001 0.00000 -0.00004 -0.00004 2.09724 A45 2.09000 0.00000 0.00000 0.00002 0.00002 2.09002 A46 2.11730 0.00000 0.00000 -0.00001 -0.00001 2.11729 A47 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07661 A48 2.08925 0.00000 0.00000 0.00002 0.00002 2.08927 D1 0.00264 -0.00001 0.00000 -0.00027 -0.00027 0.00237 D2 3.13909 0.00000 0.00000 -0.00009 -0.00009 3.13900 D3 -3.13953 0.00000 0.00000 -0.00013 -0.00013 -3.13967 D4 -0.00308 0.00000 0.00000 0.00004 0.00004 -0.00304 D5 0.00416 0.00000 0.00000 0.00005 0.00005 0.00421 D6 3.13937 0.00000 0.00000 0.00019 0.00019 3.13956 D7 -3.13685 0.00000 0.00000 -0.00009 -0.00009 -3.13694 D8 -0.00164 0.00000 0.00000 0.00006 0.00006 -0.00158 D9 -0.01116 0.00001 0.00000 0.00034 0.00034 -0.01082 D10 3.13154 0.00000 0.00000 -0.00003 -0.00003 3.13151 D11 3.13554 0.00000 0.00000 0.00016 0.00016 3.13570 D12 -0.00495 0.00000 0.00000 -0.00021 -0.00021 -0.00515 D13 0.01318 -0.00001 0.00000 -0.00020 -0.00020 0.01299 D14 -3.11474 -0.00001 0.00000 -0.00014 -0.00014 -3.11487 D15 -3.12957 0.00000 0.00000 0.00019 0.00019 -3.12938 D16 0.02570 0.00000 0.00000 0.00025 0.00025 0.02594 D17 -2.97965 0.00001 -0.00001 0.00151 0.00150 -2.97814 D18 0.13935 0.00000 0.00001 0.00068 0.00069 0.14005 D19 0.16312 0.00000 -0.00001 0.00112 0.00111 0.16423 D20 -3.00107 -0.00001 0.00001 0.00029 0.00030 -3.00076 D21 -0.00676 0.00000 0.00000 -0.00002 -0.00002 -0.00678 D22 -3.14047 0.00000 0.00000 0.00007 0.00007 -3.14040 D23 3.12122 0.00000 0.00000 -0.00007 -0.00007 3.12115 D24 -0.01249 0.00000 0.00000 0.00002 0.00001 -0.01247 D25 -0.00212 0.00000 0.00000 0.00009 0.00009 -0.00203 D26 -3.13734 0.00000 0.00000 -0.00005 -0.00005 -3.13739 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D28 -0.00366 0.00000 0.00000 -0.00014 -0.00014 -0.00380 D29 -3.13439 0.00067 0.00006 -0.00050 -0.00044 -3.13483 D30 0.09437 -0.00068 -0.00005 -0.00005 -0.00011 0.09427 D31 0.03031 0.00068 0.00004 0.00035 0.00039 0.03070 D32 -3.02411 -0.00067 -0.00007 0.00079 0.00072 -3.02339 D33 0.69115 -0.00268 0.00000 0.00000 0.00000 0.69115 D34 -2.53584 -0.00135 0.00010 0.00047 0.00057 -2.53527 D35 -2.53479 -0.00137 0.00011 -0.00044 -0.00033 -2.53512 D36 0.52140 -0.00004 0.00021 0.00003 0.00024 0.52165 D37 -3.13447 0.00068 0.00005 0.00032 0.00037 -3.13410 D38 0.03185 0.00067 0.00004 -0.00033 -0.00029 0.03157 D39 0.09535 -0.00069 -0.00005 -0.00018 -0.00023 0.09512 D40 -3.02151 -0.00070 -0.00006 -0.00082 -0.00088 -3.02239 D41 0.17329 0.00000 0.00001 -0.00006 -0.00005 0.17324 D42 -2.96936 -0.00001 0.00001 -0.00028 -0.00027 -2.96963 D43 -2.99249 0.00001 0.00001 0.00057 0.00058 -2.99190 D44 0.14805 0.00001 0.00002 0.00034 0.00036 0.14841 D45 -3.13013 0.00000 0.00000 0.00007 0.00007 -3.13006 D46 0.02575 0.00000 0.00000 0.00002 0.00002 0.02576 D47 0.01250 0.00001 0.00000 0.00029 0.00029 0.01279 D48 -3.11480 0.00000 0.00000 0.00024 0.00024 -3.11457 D49 3.13192 0.00000 0.00000 -0.00009 -0.00009 3.13183 D50 -0.00449 0.00000 0.00000 0.00004 0.00003 -0.00445 D51 -0.01067 -0.00001 0.00000 -0.00030 -0.00030 -0.01097 D52 3.13611 0.00000 0.00000 -0.00017 -0.00017 3.13594 D53 -0.00627 0.00000 0.00000 -0.00023 -0.00022 -0.00650 D54 -3.13987 0.00000 0.00000 -0.00005 -0.00005 -3.13991 D55 3.12110 0.00000 0.00000 -0.00017 -0.00017 3.12093 D56 -0.01249 0.00000 0.00000 0.00001 0.00001 -0.01248 D57 -0.00221 0.00000 0.00000 0.00016 0.00015 -0.00206 D58 -3.13754 0.00000 0.00000 0.00016 0.00016 -3.13738 D59 3.13135 0.00000 0.00000 -0.00002 -0.00002 3.13133 D60 -0.00398 0.00000 0.00000 -0.00002 -0.00002 -0.00399 D61 0.00406 0.00000 0.00000 -0.00016 -0.00016 0.00390 D62 -3.13706 0.00000 0.00000 -0.00002 -0.00002 -3.13707 D63 3.13938 0.00000 0.00000 -0.00017 -0.00017 3.13921 D64 -0.00173 0.00000 0.00000 -0.00002 -0.00002 -0.00176 D65 0.00253 0.00000 0.00000 0.00024 0.00024 0.00278 D66 3.13890 0.00000 0.00000 0.00012 0.00011 3.13902 D67 -3.13953 0.00000 0.00000 0.00010 0.00010 -3.13943 D68 -0.00316 0.00000 0.00000 -0.00003 -0.00003 -0.00319 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003087 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-7.628082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118467 0.597040 0.025329 2 6 0 0.157155 0.671138 1.416202 3 6 0 1.223333 0.116305 2.148899 4 6 0 2.247958 -0.530740 1.429846 5 6 0 2.211407 -0.602882 0.040976 6 6 0 1.147683 -0.038761 -0.670295 7 1 0 1.120605 -0.100496 -1.754785 8 1 0 3.013066 -1.108398 -0.491336 9 1 0 3.073412 -0.992069 1.964101 10 6 0 1.215919 0.236278 3.609214 11 6 0 2.219051 -0.070621 4.461061 12 6 0 2.153053 0.061800 5.911233 13 6 0 1.074137 -0.237917 6.667666 14 6 0 0.949281 -0.116471 8.122480 15 6 0 1.903233 0.533884 8.930342 16 6 0 1.740664 0.607967 10.310088 17 6 0 0.618143 0.042323 10.922994 18 6 0 -0.342311 -0.596997 10.137984 19 6 0 -0.177672 -0.672702 8.756453 20 1 0 -0.928952 -1.174575 8.150777 21 1 0 -1.221512 -1.037108 10.601271 22 1 0 0.492754 0.105648 12.000456 23 1 0 2.489513 1.116406 10.911979 24 1 0 2.772621 0.996631 8.472267 25 1 0 0.195228 -0.635206 6.160291 26 1 0 3.082031 0.353664 6.401078 27 1 0 3.186968 -0.369177 4.058370 28 1 0 0.296801 0.638968 4.034335 29 1 0 -0.647128 1.170271 1.952061 30 1 0 -0.716229 1.035797 -0.515136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393382 0.000000 3 C 2.441594 1.407629 0.000000 4 C 2.789137 2.411671 1.409099 0.000000 5 C 2.412562 2.781066 2.436567 1.391223 0.000000 6 C 1.395501 2.416314 2.824469 2.421413 1.398445 7 H 2.158622 3.402766 3.911049 3.405571 2.160324 8 H 3.399142 3.868033 3.416706 2.147096 1.086995 9 H 3.875023 3.401618 2.164587 1.086106 2.143112 10 C 3.765472 2.473739 1.465254 2.530428 3.798356 11 C 4.953175 3.751372 2.524379 3.066074 4.452024 12 C 6.250590 4.955825 3.875888 4.521386 5.908056 13 C 6.762477 5.407875 4.535084 5.375719 6.733469 14 C 8.170875 6.798673 5.984393 6.830045 8.193916 15 C 9.082325 7.715564 6.828222 7.583515 8.967053 16 C 10.411912 9.033975 8.192336 8.967313 10.350962 17 C 10.923209 9.538712 8.795253 9.649070 11.016946 18 C 10.193322 8.827633 8.172241 9.085457 10.414945 19 C 8.827936 7.469759 6.800376 7.719002 9.037262 20 H 8.382040 7.066879 6.505478 7.461782 8.715363 21 H 10.785014 9.443745 8.874132 9.818791 11.112754 22 H 11.991047 10.604661 9.878615 10.734222 12.103096 23 H 11.153957 9.788154 8.910387 9.627164 11.009633 24 H 8.863123 7.532241 6.569646 7.225221 8.600004 25 H 6.257961 4.920810 4.208686 5.157686 6.442984 26 H 7.035063 5.788323 4.646733 5.117714 6.490290 27 H 5.158943 4.152479 2.781661 2.795887 4.140748 28 H 4.013189 2.622052 2.164834 3.458119 4.599437 29 H 2.151052 1.087727 2.155971 3.398186 3.868791 30 H 1.086889 2.150777 3.421177 3.876003 3.400821 6 7 8 9 10 6 C 0.000000 7 H 1.086583 0.000000 8 H 2.157730 2.488690 0.000000 9 H 3.399598 4.294004 2.458932 0.000000 10 C 4.288881 5.375406 4.674655 2.768666 0.000000 11 C 5.242105 6.312228 5.121883 2.795319 1.351335 12 C 6.658633 7.736932 6.565202 4.187786 2.491576 13 C 7.341031 8.423700 7.467830 5.166175 3.098240 14 C 8.795356 9.878764 8.912965 6.572992 4.534875 15 C 9.647332 10.732516 9.627920 7.226781 5.373581 16 C 11.015385 12.101552 11.010708 8.601850 6.731658 17 C 11.605660 12.688537 11.719503 9.346661 7.340731 18 C 10.924770 11.992689 11.158070 8.867672 6.763672 19 C 9.540546 10.606558 9.792458 7.537080 5.409474 20 H 9.133115 10.172241 9.498948 7.370697 5.216969 21 H 11.561054 12.610903 11.873612 9.646196 7.513417 22 H 12.688488 13.771106 12.801201 10.420806 8.423359 23 H 11.716826 12.798504 11.630110 9.211467 7.465055 24 H 9.343388 10.417554 9.210599 6.811873 5.162435 25 H 6.922415 7.986907 7.239356 5.100912 2.882584 26 H 7.341663 8.400688 7.046116 4.636576 3.360157 27 H 5.160246 6.175340 4.612648 2.187888 2.110297 28 H 4.828753 5.894011 5.559953 3.828278 1.089800 29 H 3.399980 4.298889 4.955758 4.303287 2.662600 30 H 2.157063 2.490352 4.301834 4.961879 4.624142 11 12 13 14 15 11 C 0.000000 12 C 1.457700 0.000000 13 C 2.491570 1.351326 0.000000 14 C 3.875616 2.523977 1.465204 0.000000 15 C 4.521022 3.065990 2.530372 1.409123 0.000000 16 C 5.907660 4.451774 3.798292 2.436540 1.391264 17 C 6.658246 5.241573 4.288856 2.824491 2.421518 18 C 6.250207 4.952401 3.765418 2.441592 2.789221 19 C 4.955519 3.750606 2.473680 1.407600 2.411690 20 H 4.974197 4.005363 2.662576 2.155956 3.398209 21 H 7.104487 5.881475 4.624063 3.421158 3.876086 22 H 7.736514 6.311668 5.375378 3.911068 3.405647 23 H 6.564795 5.121803 4.674578 3.416666 2.147078 24 H 4.187509 2.795830 2.768671 2.164697 1.086188 25 H 2.702221 2.093066 1.089838 2.165148 3.457923 26 H 2.165275 1.090015 2.110136 2.780804 2.796287 27 H 1.090027 2.165137 3.360016 4.646298 5.118555 28 H 2.093002 2.702136 2.882293 4.208248 5.153888 29 H 4.006230 4.974410 5.213700 6.502176 7.456925 30 H 5.882395 7.104904 7.511352 8.871869 9.814814 16 17 18 19 20 16 C 0.000000 17 C 1.398449 0.000000 18 C 2.412538 1.395508 0.000000 19 C 2.780990 2.416295 1.393365 0.000000 20 H 3.868712 3.399931 2.150985 1.087723 0.000000 21 H 3.400815 2.157083 1.086889 2.150755 2.471722 22 H 2.160312 1.086580 2.158667 3.402772 4.298866 23 H 1.086995 2.157731 3.399124 3.867955 4.955677 24 H 2.143264 3.399786 3.875185 3.401714 4.303386 25 H 4.599420 4.829207 4.014031 2.623074 2.348772 26 H 4.140567 5.159012 5.156970 4.150527 4.635185 27 H 6.490807 7.341066 7.033449 5.786614 5.859800 28 H 6.439781 6.921913 6.260240 4.923820 4.662243 29 H 8.710588 9.129667 8.380064 7.065174 6.633385 30 H 11.108773 11.558476 10.784006 9.443060 8.945895 21 22 23 24 25 21 H 0.000000 22 H 2.490445 0.000000 23 H 4.301845 2.488666 0.000000 24 H 4.962040 4.294154 2.459003 0.000000 25 H 4.678779 5.894481 5.559715 3.827672 0.000000 26 H 6.172224 6.174050 4.613143 2.190653 3.060959 27 H 7.917725 8.400058 7.047365 4.638921 3.665972 28 H 6.945441 7.986358 7.234496 5.094393 2.480631 29 H 8.944902 10.168726 9.493237 7.364639 4.656019 30 H 11.319309 12.608206 11.868541 9.640903 6.941494 26 27 28 29 30 26 H 0.000000 27 H 2.453933 0.000000 28 H 3.666112 3.061045 0.000000 29 H 5.862356 4.637535 2.347157 0.000000 30 H 7.919981 6.174615 4.677755 2.471826 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2912838 0.1522470 0.1466750 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1641047095 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000002 -0.000047 0.000013 Rot= 1.000000 0.000001 -0.000001 0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110472176 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003805 0.000001297 -0.000001056 2 6 -0.000001349 -0.000004125 0.000000244 3 6 0.000001292 0.000005225 0.000006346 4 6 -0.000000432 -0.000004174 -0.000003616 5 6 0.000002529 -0.000001194 0.000003481 6 6 -0.000000838 0.000001307 -0.000001095 7 1 0.000001567 -0.000000889 0.000000052 8 1 0.000000592 -0.000000652 0.000000043 9 1 0.000000746 -0.000001004 0.000002102 10 6 -0.000901346 -0.002419465 0.000172181 11 6 0.000930890 0.005013779 -0.000409807 12 6 0.000835890 -0.005018300 0.000494886 13 6 -0.000861797 0.002441230 -0.000263117 14 6 0.000003396 0.000013261 -0.000006082 15 6 -0.000001661 -0.000008276 -0.000002616 16 6 -0.000005097 0.000003688 0.000002562 17 6 0.000002936 -0.000000069 0.000002451 18 6 -0.000005601 0.000002812 -0.000005503 19 6 -0.000000622 -0.000008164 0.000007506 20 1 -0.000000315 0.000000515 -0.000001087 21 1 -0.000002070 0.000002269 0.000000230 22 1 -0.000001373 -0.000001245 -0.000000189 23 1 -0.000000389 -0.000000123 -0.000000400 24 1 0.000002093 -0.000001054 0.000000768 25 1 -0.000001086 -0.000002560 -0.000000391 26 1 -0.000000162 -0.000002467 0.000002163 27 1 -0.000003048 -0.000006107 -0.000000408 28 1 -0.000001251 -0.000005758 0.000001215 29 1 0.000001207 -0.000000098 -0.000000291 30 1 0.000001493 0.000000341 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018300 RMS 0.000854840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676522 RMS 0.000314680 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.35D-08 DEPred=-7.63D-08 R= 8.32D-01 Trust test= 8.32D-01 RLast= 2.87D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00212 0.00225 0.01437 0.01782 0.01810 Eigenvalues --- 0.01965 0.02001 0.02041 0.02061 0.02068 Eigenvalues --- 0.02086 0.02100 0.02119 0.02124 0.02133 Eigenvalues --- 0.02144 0.02151 0.02165 0.02166 0.02172 Eigenvalues --- 0.02218 0.02283 0.02467 0.02554 0.02717 Eigenvalues --- 0.02825 0.13459 0.14425 0.15763 0.15819 Eigenvalues --- 0.15942 0.15989 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16007 0.16034 0.16064 0.16160 Eigenvalues --- 0.19500 0.21147 0.21846 0.21934 0.22005 Eigenvalues --- 0.22025 0.22525 0.23032 0.23104 0.23649 Eigenvalues --- 0.26865 0.27371 0.33995 0.34794 0.34851 Eigenvalues --- 0.34999 0.35071 0.35072 0.35141 0.35162 Eigenvalues --- 0.35165 0.35177 0.35178 0.35215 0.35217 Eigenvalues --- 0.35371 0.35562 0.37157 0.39202 0.41217 Eigenvalues --- 0.41314 0.42011 0.42199 0.43927 0.44877 Eigenvalues --- 0.45147 0.45304 0.45747 0.46396 0.47033 Eigenvalues --- 0.47088 0.54605 0.554451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.62073509D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85211 0.14789 Iteration 1 RMS(Cart)= 0.00041441 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 0.00000 0.00000 0.00000 0.00000 2.63311 R2 2.63712 0.00000 0.00000 -0.00001 0.00000 2.63711 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66003 0.00000 0.00000 0.00000 0.00000 2.66003 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66281 0.00000 0.00000 0.00001 0.00001 2.66282 R7 2.76893 -0.00001 0.00001 -0.00003 -0.00002 2.76891 R8 2.62903 0.00000 0.00000 -0.00001 -0.00001 2.62902 R9 2.05244 0.00000 0.00000 0.00001 0.00000 2.05245 R10 2.64268 0.00000 0.00000 0.00001 0.00001 2.64268 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.55365 0.00001 0.00001 0.00000 0.00001 2.55366 R14 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R15 2.75465 0.00000 0.00001 -0.00002 0.00000 2.75465 R16 2.05985 0.00000 0.00000 -0.00001 -0.00001 2.05985 R17 2.55364 0.00000 0.00000 0.00000 0.00000 2.55363 R18 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R19 2.76883 0.00000 0.00000 0.00000 0.00000 2.76883 R20 2.05950 0.00000 -0.00001 0.00001 0.00000 2.05950 R21 2.66286 0.00000 0.00000 -0.00001 -0.00001 2.66285 R22 2.65998 0.00001 0.00000 0.00001 0.00001 2.65999 R23 2.62911 0.00000 0.00000 0.00001 0.00001 2.62911 R24 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R25 2.64269 0.00000 0.00000 -0.00001 0.00000 2.64268 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63713 0.00000 0.00000 0.00001 0.00001 2.63713 R28 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R29 2.63308 0.00000 0.00000 -0.00001 -0.00001 2.63307 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A2 2.09004 0.00000 0.00000 0.00000 0.00000 2.09003 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A5 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A6 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A7 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 A8 2.07448 0.00000 0.00001 -0.00001 0.00000 2.07448 A9 2.15298 0.00000 0.00000 0.00001 0.00001 2.15299 A10 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A11 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A12 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A13 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A14 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A15 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A16 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A17 2.10020 0.00000 0.00000 0.00000 0.00000 2.10021 A18 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A19 2.22169 0.00000 -0.00001 0.00003 0.00002 2.22171 A20 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A21 2.05339 0.00000 0.00001 -0.00003 -0.00001 2.05338 A22 2.18081 0.00002 0.00003 -0.00006 -0.00003 2.18078 A23 2.08116 0.00010 -0.00001 0.00002 0.00002 2.08118 A24 2.01818 -0.00002 -0.00002 0.00004 0.00002 2.01820 A25 2.18081 0.00003 0.00001 -0.00002 -0.00001 2.18080 A26 2.01840 -0.00003 -0.00002 0.00003 0.00001 2.01841 A27 2.08092 0.00009 0.00000 -0.00001 -0.00001 2.08091 A28 2.22113 0.00000 0.00000 0.00001 0.00000 2.22114 A29 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A30 2.00837 0.00000 0.00000 -0.00001 -0.00001 2.00836 A31 2.15293 0.00000 -0.00001 0.00003 0.00002 2.15296 A32 2.07450 0.00000 0.00001 -0.00003 -0.00002 2.07448 A33 2.05575 0.00000 0.00000 -0.00001 -0.00001 2.05575 A34 2.11068 0.00000 0.00000 0.00001 0.00000 2.11068 A35 2.09059 0.00000 0.00000 0.00001 0.00001 2.09060 A36 2.08183 0.00000 0.00001 -0.00002 -0.00001 2.08182 A37 2.10238 0.00000 0.00000 0.00000 0.00000 2.10239 A38 2.08696 0.00000 0.00000 -0.00001 -0.00001 2.08695 A39 2.09382 0.00000 0.00000 0.00001 0.00000 2.09382 A40 2.08427 0.00000 0.00000 0.00000 0.00000 2.08427 A41 2.09862 0.00000 0.00000 0.00001 0.00001 2.09863 A42 2.10027 0.00000 0.00000 -0.00001 0.00000 2.10027 A43 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A44 2.09724 0.00000 0.00001 -0.00001 -0.00001 2.09724 A45 2.09002 0.00000 0.00000 0.00001 0.00001 2.09003 A46 2.11729 0.00000 0.00000 0.00001 0.00001 2.11730 A47 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 A48 2.08927 0.00000 0.00000 0.00001 0.00000 2.08928 D1 0.00237 0.00000 0.00004 -0.00002 0.00002 0.00240 D2 3.13900 0.00000 0.00001 0.00000 0.00002 3.13902 D3 -3.13967 0.00000 0.00002 -0.00001 0.00001 -3.13966 D4 -0.00304 0.00000 -0.00001 0.00001 0.00000 -0.00303 D5 0.00421 0.00000 -0.00001 0.00000 0.00000 0.00421 D6 3.13956 0.00000 -0.00003 0.00002 0.00000 3.13956 D7 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13692 D8 -0.00158 0.00000 -0.00001 0.00002 0.00001 -0.00157 D9 -0.01082 0.00000 -0.00005 0.00001 -0.00004 -0.01085 D10 3.13151 0.00000 0.00000 0.00001 0.00002 3.13153 D11 3.13570 0.00000 -0.00002 0.00000 -0.00003 3.13567 D12 -0.00515 0.00000 0.00003 -0.00001 0.00002 -0.00513 D13 0.01299 0.00000 0.00003 0.00000 0.00003 0.01301 D14 -3.11487 0.00000 0.00002 -0.00005 -0.00003 -3.11490 D15 -3.12938 0.00000 -0.00003 0.00000 -0.00003 -3.12941 D16 0.02594 0.00000 -0.00004 -0.00005 -0.00008 0.02586 D17 -2.97814 0.00000 -0.00022 -0.00031 -0.00053 -2.97867 D18 0.14005 0.00000 -0.00010 -0.00022 -0.00032 0.13973 D19 0.16423 0.00000 -0.00016 -0.00031 -0.00047 0.16376 D20 -3.00076 0.00000 -0.00004 -0.00022 -0.00027 -3.00103 D21 -0.00678 0.00000 0.00000 -0.00001 -0.00001 -0.00679 D22 -3.14040 0.00000 -0.00001 -0.00002 -0.00003 -3.14042 D23 3.12115 0.00000 0.00001 0.00004 0.00005 3.12119 D24 -0.01247 0.00000 0.00000 0.00003 0.00003 -0.01244 D25 -0.00203 0.00000 -0.00001 0.00001 0.00000 -0.00203 D26 -3.13739 0.00000 0.00001 -0.00001 0.00000 -3.13739 D27 3.13156 0.00000 0.00000 0.00001 0.00001 3.13157 D28 -0.00380 0.00000 0.00002 -0.00001 0.00001 -0.00378 D29 -3.13483 0.00068 0.00007 0.00005 0.00011 -3.13472 D30 0.09427 -0.00068 0.00002 -0.00006 -0.00004 0.09422 D31 0.03070 0.00068 -0.00006 -0.00004 -0.00010 0.03060 D32 -3.02339 -0.00068 -0.00011 -0.00015 -0.00026 -3.02365 D33 0.69115 -0.00268 0.00000 0.00000 0.00000 0.69115 D34 -2.53527 -0.00136 -0.00008 -0.00001 -0.00010 -2.53536 D35 -2.53512 -0.00136 0.00005 0.00010 0.00015 -2.53497 D36 0.52165 -0.00004 -0.00004 0.00009 0.00006 0.52170 D37 -3.13410 0.00067 -0.00005 -0.00011 -0.00017 -3.13427 D38 0.03157 0.00068 0.00004 -0.00010 -0.00006 0.03151 D39 0.09512 -0.00068 0.00003 -0.00011 -0.00007 0.09505 D40 -3.02239 -0.00068 0.00013 -0.00010 0.00003 -3.02236 D41 0.17324 0.00000 0.00001 -0.00021 -0.00020 0.17303 D42 -2.96963 0.00000 0.00004 -0.00010 -0.00006 -2.96969 D43 -2.99190 0.00000 -0.00009 -0.00022 -0.00030 -2.99221 D44 0.14841 0.00000 -0.00005 -0.00011 -0.00016 0.14825 D45 -3.13006 0.00000 -0.00001 0.00004 0.00003 -3.13003 D46 0.02576 0.00000 0.00000 0.00002 0.00002 0.02579 D47 0.01279 0.00000 -0.00004 -0.00006 -0.00011 0.01269 D48 -3.11457 0.00000 -0.00003 -0.00008 -0.00012 -3.11468 D49 3.13183 0.00000 0.00001 -0.00003 -0.00001 3.13181 D50 -0.00445 0.00000 0.00000 -0.00006 -0.00006 -0.00452 D51 -0.01097 0.00000 0.00004 0.00007 0.00012 -0.01085 D52 3.13594 0.00000 0.00003 0.00004 0.00007 3.13601 D53 -0.00650 0.00000 0.00003 0.00003 0.00006 -0.00644 D54 -3.13991 0.00000 0.00001 0.00000 0.00001 -3.13991 D55 3.12093 0.00000 0.00002 0.00005 0.00007 3.12101 D56 -0.01248 0.00000 0.00000 0.00002 0.00002 -0.01246 D57 -0.00206 0.00000 -0.00002 0.00000 -0.00003 -0.00208 D58 -3.13738 0.00000 -0.00002 -0.00002 -0.00004 -3.13742 D59 3.13133 0.00000 0.00000 0.00003 0.00003 3.13136 D60 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00398 D61 0.00390 0.00000 0.00002 0.00001 0.00004 0.00394 D62 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D63 3.13921 0.00000 0.00003 0.00003 0.00006 3.13927 D64 -0.00176 0.00000 0.00000 0.00001 0.00002 -0.00174 D65 0.00278 0.00000 -0.00004 -0.00005 -0.00009 0.00269 D66 3.13902 0.00000 -0.00002 -0.00002 -0.00004 3.13898 D67 -3.13943 0.00000 -0.00001 -0.00003 -0.00005 -3.13948 D68 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.107050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4076 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4653 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3513 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4577 -DE/DX = 0.0 ! ! R16 R(11,27) 1.09 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3513 -DE/DX = 0.0 ! ! R18 R(12,26) 1.09 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4652 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4091 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4076 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.088 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7502 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1618 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3088 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7111 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7841 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8591 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3567 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9398 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7801 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2755 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4524 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5789 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9672 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4229 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3328 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2433 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2935 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.043 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6507 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.9512 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.2415 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.6333 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.9513 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.646 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.2281 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.2615 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6544 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0711 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.354 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8599 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7861 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9329 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7822 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.28 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4578 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5737 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9668 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4201 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.242 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3369 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0872 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1632 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7496 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.312 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9808 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1361 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8517 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8896 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1739 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2411 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8837 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7332 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0906 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6198 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4226 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6625 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2951 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.744 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4691 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3004 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.4865 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.6351 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.0241 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.4098 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.931 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3884 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9316 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8286 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7146 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1161 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.759 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4253 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2176 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.6124 -DE/DX = 0.0007 ! ! D30 D(3,10,11,27) 5.401 -DE/DX = -0.0007 ! ! D31 D(28,10,11,12) 1.7589 -DE/DX = 0.0007 ! ! D32 D(28,10,11,27) -173.2276 -DE/DX = -0.0007 ! ! D33 D(10,11,12,13) 39.6001 -DE/DX = -0.0027 ! ! D34 D(10,11,12,26) -145.2602 -DE/DX = -0.0014 ! ! D35 D(27,11,12,13) -145.2517 -DE/DX = -0.0014 ! ! D36 D(27,11,12,26) 29.8881 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.5709 -DE/DX = 0.0007 ! ! D38 D(11,12,13,25) 1.8088 -DE/DX = 0.0007 ! ! D39 D(26,12,13,14) 5.4501 -DE/DX = -0.0007 ! ! D40 D(26,12,13,25) -173.1702 -DE/DX = -0.0007 ! ! D41 D(12,13,14,15) 9.9257 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.1473 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.4234 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 8.5035 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.3392 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.4762 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.733 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4515 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4405 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2551 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6284 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6759 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3723 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9037 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8164 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7151 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1177 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7584 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4119 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2288 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2235 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.741 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8638 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.1007 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.159 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8525 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8763 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01390650 RMS(Int)= 0.00369279 Iteration 2 RMS(Cart)= 0.00014660 RMS(Int)= 0.00369241 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00369241 Iteration 1 RMS(Cart)= 0.00710329 RMS(Int)= 0.00187385 Iteration 2 RMS(Cart)= 0.00361640 RMS(Int)= 0.00209485 Iteration 3 RMS(Cart)= 0.00183762 RMS(Int)= 0.00234620 Iteration 4 RMS(Cart)= 0.00093285 RMS(Int)= 0.00249872 Iteration 5 RMS(Cart)= 0.00047331 RMS(Int)= 0.00258125 Iteration 6 RMS(Cart)= 0.00024009 RMS(Int)= 0.00262429 Iteration 7 RMS(Cart)= 0.00012177 RMS(Int)= 0.00264640 Iteration 8 RMS(Cart)= 0.00006176 RMS(Int)= 0.00265769 Iteration 9 RMS(Cart)= 0.00003132 RMS(Int)= 0.00266343 Iteration 10 RMS(Cart)= 0.00001588 RMS(Int)= 0.00266635 Iteration 11 RMS(Cart)= 0.00000805 RMS(Int)= 0.00266783 Iteration 12 RMS(Cart)= 0.00000408 RMS(Int)= 0.00266858 Iteration 13 RMS(Cart)= 0.00000207 RMS(Int)= 0.00266896 Iteration 14 RMS(Cart)= 0.00000105 RMS(Int)= 0.00266915 Iteration 15 RMS(Cart)= 0.00000053 RMS(Int)= 0.00266925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139173 0.621042 0.011491 2 6 0 0.171238 0.697624 1.402400 3 6 0 1.220846 0.121632 2.142698 4 6 0 2.235473 -0.549176 1.431236 5 6 0 2.205572 -0.623850 0.042342 6 6 0 1.158501 -0.038552 -0.676540 7 1 0 1.136501 -0.102295 -1.761031 8 1 0 2.999255 -1.147862 -0.484036 9 1 0 3.047623 -1.026938 1.971448 10 6 0 1.207382 0.245228 3.602662 11 6 0 2.198388 -0.081753 4.461240 12 6 0 2.132533 0.073446 5.909171 13 6 0 1.064840 -0.246237 6.673343 14 6 0 0.946119 -0.121474 8.128390 15 6 0 1.890817 0.552352 8.927878 16 6 0 1.734946 0.628603 10.308283 17 6 0 0.628432 0.041628 10.930227 18 6 0 -0.322850 -0.621251 10.153590 19 6 0 -0.164877 -0.699099 8.771401 20 1 0 -0.908874 -1.219393 8.172282 21 1 0 -1.189676 -1.078139 10.623947 22 1 0 0.508173 0.106640 12.008173 23 1 0 2.476388 1.155344 10.903602 24 1 0 2.747423 1.031631 8.462726 25 1 0 0.191662 -0.664504 6.172934 26 1 0 3.061236 0.372548 6.395163 27 1 0 3.165530 -0.387954 4.062445 28 1 0 0.294784 0.668989 4.021350 29 1 0 -0.625231 1.215318 1.932322 30 1 0 -0.682649 1.076450 -0.534936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393385 0.000000 3 C 2.441613 1.407653 0.000000 4 C 2.789187 2.411724 1.409124 0.000000 5 C 2.412615 2.781109 2.436581 1.391221 0.000000 6 C 1.395521 2.416327 2.824474 2.421431 1.398472 7 H 2.158636 3.402777 3.911056 3.405585 2.160344 8 H 3.399211 3.868093 3.416737 2.147104 1.087013 9 H 3.875094 3.401694 2.164637 1.086127 2.143124 10 C 3.765477 2.473744 1.465247 2.530443 3.798362 11 C 4.953237 3.751436 2.524399 3.066070 4.452031 12 C 6.249478 4.954519 3.875540 4.522185 5.908573 13 C 6.781542 5.428834 4.548231 5.379762 6.738993 14 C 8.190637 6.819846 5.996922 6.833537 8.198949 15 C 9.087075 7.720808 6.831767 7.584972 8.968571 16 C 10.419716 9.042384 8.197445 8.968816 10.352762 17 C 10.945040 9.561320 8.807838 9.652070 11.021627 18 C 10.228339 8.863796 8.192024 9.090086 10.422583 19 C 8.864042 7.507728 6.821548 7.724130 9.045504 20 H 8.431140 7.118490 6.533754 7.468455 8.726418 21 H 10.829464 9.489065 8.898407 9.824326 11.122250 22 H 12.013375 10.627569 9.891194 10.737098 12.107679 23 H 11.152853 9.787546 8.910576 9.627520 11.009352 24 H 8.854091 7.523065 6.565157 7.225157 8.598668 25 H 6.294344 4.961230 4.233205 5.164704 6.453033 26 H 7.025060 5.778014 4.640415 5.115861 6.487164 27 H 5.156272 4.149712 2.779731 2.795400 4.139854 28 H 4.013164 2.622019 2.164838 3.458163 4.599461 29 H 2.151062 1.087744 2.156017 3.398258 3.868851 30 H 1.086909 2.150791 3.421213 3.876072 3.400896 6 7 8 9 10 6 C 0.000000 7 H 1.086585 0.000000 8 H 2.157778 2.488731 0.000000 9 H 3.399637 4.294037 2.458936 0.000000 10 C 4.288880 5.375406 4.674678 2.768710 0.000000 11 C 5.242139 6.312264 5.121888 2.795288 1.351358 12 C 6.658293 7.736598 6.566269 4.189737 2.491064 13 C 7.353414 8.435906 7.468800 5.162242 3.113028 14 C 8.807881 9.891271 8.913065 6.568418 4.548070 15 C 9.650404 10.735470 9.628265 7.226637 5.377670 16 C 11.020151 12.106225 11.010380 8.600393 6.737259 17 C 11.619141 12.702238 11.718408 9.340987 7.353220 18 C 10.946490 12.014874 11.156737 8.858448 6.782850 19 C 9.563014 10.629293 9.791641 7.527748 5.430535 20 H 9.163519 10.203047 9.497918 7.358074 5.244529 21 H 11.588602 12.639266 11.871786 9.634473 7.536288 22 H 12.702203 13.785116 12.799788 10.414877 8.435682 23 H 11.715882 12.797260 11.629980 9.212602 7.466084 24 H 9.337888 10.411823 9.211849 6.816489 5.158526 25 H 6.945638 8.009781 7.240958 5.093168 2.909570 26 H 7.334738 8.393663 7.045486 4.639828 3.354258 27 H 5.158317 6.173446 4.612548 2.189628 2.108712 28 H 4.828747 5.894005 5.560002 3.828366 1.089820 29 H 3.400007 4.298913 4.955836 4.303382 2.662626 30 H 2.157108 2.490393 4.301927 4.961969 4.624160 11 12 13 14 15 11 C 0.000000 12 C 1.457713 0.000000 13 C 2.491061 1.351342 0.000000 14 C 3.875273 2.523986 1.465204 0.000000 15 C 4.521896 3.066003 2.530397 1.409141 0.000000 16 C 5.908240 4.451794 3.798313 2.436555 1.391269 17 C 6.657911 5.241597 4.288867 2.824503 2.421539 18 C 6.249043 4.952434 3.765426 2.441617 2.789271 19 C 4.954152 3.750637 2.473688 1.407631 2.411740 20 H 4.972036 4.005404 2.662592 2.156003 3.398275 21 H 7.102867 5.881525 4.624087 3.421204 3.876156 22 H 7.736183 6.311694 5.375390 3.911081 3.405669 23 H 6.565951 5.121824 4.674611 3.416693 2.147086 24 H 4.189625 2.795864 2.768741 2.164747 1.086209 25 H 2.701193 2.093113 1.089861 2.165155 3.457974 26 H 2.165861 1.090018 2.108524 2.778822 2.795864 27 H 1.090027 2.165725 3.354067 4.639903 5.116787 28 H 2.093043 2.701085 2.909243 4.232829 5.160905 29 H 4.006326 4.972370 5.241161 6.530498 7.463768 30 H 5.882481 7.103364 7.534089 8.896129 9.820502 16 17 18 19 20 16 C 0.000000 17 C 1.398472 0.000000 18 C 2.412590 1.395533 0.000000 19 C 2.781030 2.416308 1.393363 0.000000 20 H 3.868769 3.399962 2.150994 1.087741 0.000000 21 H 3.400886 2.157129 1.086908 2.150770 2.471733 22 H 2.160334 1.086581 2.158682 3.402779 4.298889 23 H 1.087013 2.157780 3.399198 3.868012 4.955752 24 H 2.143274 3.399822 3.875257 3.401793 4.303484 25 H 4.599453 4.829206 4.014002 2.623042 2.348718 26 H 4.139701 5.157019 5.154168 4.147618 4.631868 27 H 6.487716 7.334018 7.023194 5.776044 5.846607 28 H 6.449902 6.945321 6.296869 4.964467 4.716463 29 H 8.721892 9.160323 8.429334 7.116876 6.704132 30 H 11.118486 11.586188 10.828491 9.488338 9.007648 21 22 23 24 25 21 H 0.000000 22 H 2.490477 0.000000 23 H 4.301939 2.488721 0.000000 24 H 4.962132 4.294187 2.458991 0.000000 25 H 4.678751 5.894477 5.559770 3.827785 0.000000 26 H 6.169065 6.172092 4.613116 2.192644 3.059300 27 H 7.905535 8.392899 7.046851 4.642468 3.657121 28 H 6.989304 8.009440 7.236113 5.086529 2.533407 29 H 9.006825 10.199831 9.492497 7.352192 4.709972 30 H 11.376291 12.636779 11.867008 9.629399 6.985045 26 27 28 29 30 26 H 0.000000 27 H 2.455771 0.000000 28 H 3.657338 3.059412 0.000000 29 H 5.849551 4.634412 2.347113 0.000000 30 H 7.908124 6.171619 4.677728 2.471829 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3030760 0.1516586 0.1464839 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8462606994 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001104 0.002330 -0.000059 Rot= 1.000000 -0.000121 0.000000 -0.000014 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110065582 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030752 0.000008037 -0.000029757 2 6 0.000041454 -0.000009558 0.000065106 3 6 -0.000044178 -0.000115688 -0.000195837 4 6 -0.000023836 0.000031974 0.000042993 5 6 -0.000016770 0.000008038 -0.000037255 6 6 0.000010715 -0.000009812 0.000024769 7 1 0.000001049 -0.000003115 0.000000148 8 1 -0.000009621 0.000005601 0.000001684 9 1 -0.000015339 -0.000012323 0.000014027 10 6 -0.001230846 -0.002903034 0.000576122 11 6 0.001374742 0.007620837 -0.001219124 12 6 0.001193005 -0.007635342 0.001333678 13 6 -0.001148954 0.002914668 -0.000691911 14 6 -0.000049215 0.000141245 0.000192293 15 6 -0.000023284 -0.000038318 -0.000047826 16 6 -0.000017731 -0.000009349 0.000035739 17 6 -0.000005461 -0.000009892 -0.000026627 18 6 0.000025904 -0.000001558 0.000031859 19 6 0.000041875 0.000012647 -0.000052890 20 1 0.000004023 0.000015190 0.000000657 21 1 0.000008824 0.000008642 -0.000003873 22 1 -0.000002014 0.000002264 0.000000391 23 1 -0.000011782 -0.000006312 -0.000001822 24 1 -0.000012776 0.000009925 -0.000017442 25 1 -0.000043083 0.000175417 -0.000089906 26 1 -0.000008841 0.000668737 -0.000162949 27 1 -0.000029098 -0.000672273 0.000167390 28 1 -0.000057263 -0.000172569 0.000088428 29 1 0.000005787 -0.000017459 -0.000000910 30 1 0.000011963 -0.000006619 0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.007635342 RMS 0.001267987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003698610 RMS 0.000444267 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.00225 0.01439 0.01782 0.01810 Eigenvalues --- 0.01965 0.02001 0.02047 0.02062 0.02068 Eigenvalues --- 0.02086 0.02100 0.02119 0.02125 0.02133 Eigenvalues --- 0.02145 0.02151 0.02165 0.02166 0.02172 Eigenvalues --- 0.02218 0.02283 0.02467 0.02556 0.02717 Eigenvalues --- 0.02826 0.13443 0.14416 0.15761 0.15818 Eigenvalues --- 0.15939 0.15986 0.15996 0.15999 0.16001 Eigenvalues --- 0.16002 0.16007 0.16032 0.16062 0.16150 Eigenvalues --- 0.19501 0.21151 0.21847 0.21934 0.22005 Eigenvalues --- 0.22026 0.22527 0.23033 0.23104 0.23649 Eigenvalues --- 0.26865 0.27371 0.33994 0.34794 0.34851 Eigenvalues --- 0.34999 0.35071 0.35072 0.35141 0.35162 Eigenvalues --- 0.35165 0.35177 0.35178 0.35215 0.35217 Eigenvalues --- 0.35371 0.35561 0.37157 0.39201 0.41217 Eigenvalues --- 0.41314 0.42011 0.42199 0.43927 0.44877 Eigenvalues --- 0.45147 0.45304 0.45748 0.46396 0.47033 Eigenvalues --- 0.47088 0.54605 0.554451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.08026980D-05 EMin= 2.11980459D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01152665 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00014695 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001077 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 0.00002 0.00000 0.00012 0.00012 2.63324 R2 2.63715 -0.00002 0.00000 -0.00008 -0.00008 2.63707 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R4 2.66008 -0.00008 0.00000 -0.00033 -0.00033 2.65975 R5 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 R6 2.66286 -0.00006 0.00000 -0.00026 -0.00026 2.66260 R7 2.76892 0.00012 0.00000 0.00076 0.00076 2.76967 R8 2.62903 0.00002 0.00000 0.00006 0.00006 2.62909 R9 2.05248 0.00000 0.00000 0.00001 0.00001 2.05250 R10 2.64273 -0.00004 0.00000 -0.00007 -0.00007 2.64266 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05335 0.00000 0.00000 0.00001 0.00001 2.05336 R13 2.55370 -0.00016 0.00000 -0.00085 -0.00085 2.55284 R14 2.05946 0.00002 0.00000 -0.00002 -0.00002 2.05945 R15 2.75468 0.00010 0.00000 0.00167 0.00167 2.75635 R16 2.05985 0.00010 0.00000 0.00034 0.00034 2.06019 R17 2.55367 -0.00018 0.00000 -0.00090 -0.00090 2.55277 R18 2.05984 0.00010 0.00000 0.00036 0.00036 2.06020 R19 2.76883 0.00012 0.00000 0.00079 0.00079 2.76963 R20 2.05954 0.00001 0.00000 -0.00002 -0.00002 2.05952 R21 2.66289 -0.00007 0.00000 -0.00031 -0.00031 2.66258 R22 2.66004 -0.00007 0.00000 -0.00029 -0.00029 2.65975 R23 2.62912 0.00002 0.00000 0.00011 0.00011 2.62923 R24 2.05264 0.00000 0.00000 0.00004 0.00004 2.05268 R25 2.64273 -0.00003 0.00000 -0.00006 -0.00006 2.64267 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63718 -0.00004 0.00000 -0.00009 -0.00009 2.63709 R28 2.05334 0.00000 0.00000 0.00001 0.00001 2.05335 R29 2.63308 0.00001 0.00000 0.00008 0.00008 2.63315 R30 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R31 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A2 2.09003 0.00000 0.00000 0.00004 0.00004 2.09006 A3 2.09724 -0.00001 0.00000 -0.00003 -0.00003 2.09720 A4 2.11723 -0.00001 0.00000 -0.00013 -0.00013 2.11710 A5 2.08934 0.00001 0.00000 0.00007 0.00007 2.08942 A6 2.07660 0.00000 0.00000 0.00006 0.00006 2.07666 A7 2.05574 0.00002 0.00000 0.00022 0.00022 2.05595 A8 2.07447 0.00002 0.00000 0.00010 0.00010 2.07457 A9 2.15298 -0.00004 0.00000 -0.00032 -0.00032 2.15266 A10 2.11079 0.00000 0.00000 -0.00004 -0.00004 2.11075 A11 2.09057 -0.00002 0.00000 -0.00012 -0.00012 2.09046 A12 2.08174 0.00001 0.00000 0.00016 0.00016 2.08190 A13 2.10228 -0.00001 0.00000 -0.00009 -0.00009 2.10220 A14 2.08704 0.00001 0.00000 0.00009 0.00009 2.08713 A15 2.09384 0.00000 0.00000 0.00000 0.00000 2.09383 A16 2.08434 -0.00001 0.00000 0.00004 0.00004 2.08438 A17 2.10020 0.00000 0.00000 -0.00003 -0.00003 2.10017 A18 2.09863 0.00000 0.00000 -0.00001 -0.00001 2.09862 A19 2.22170 -0.00003 0.00000 0.00021 0.00020 2.22190 A20 2.00787 0.00009 0.00000 0.00080 0.00080 2.00867 A21 2.05340 -0.00006 0.00000 -0.00095 -0.00095 2.05245 A22 2.17997 -0.00021 0.00000 -0.00232 -0.00237 2.17759 A23 2.07852 0.00051 0.00000 0.00373 0.00367 2.08220 A24 2.01905 -0.00009 0.00000 0.00051 0.00046 2.01951 A25 2.17999 -0.00023 0.00000 -0.00236 -0.00241 2.17758 A26 2.01927 -0.00008 0.00000 0.00063 0.00058 2.01985 A27 2.07825 0.00051 0.00000 0.00356 0.00351 2.08177 A28 2.22112 0.00000 0.00000 0.00024 0.00024 2.22137 A29 2.05348 -0.00007 0.00000 -0.00094 -0.00094 2.05254 A30 2.00835 0.00008 0.00000 0.00073 0.00073 2.00908 A31 2.15295 -0.00001 0.00000 -0.00010 -0.00010 2.15284 A32 2.07447 -0.00001 0.00000 -0.00011 -0.00011 2.07436 A33 2.05577 0.00002 0.00000 0.00021 0.00021 2.05598 A34 2.11067 -0.00001 0.00000 -0.00008 -0.00008 2.11059 A35 2.09062 -0.00001 0.00000 -0.00006 -0.00006 2.09056 A36 2.08181 0.00002 0.00000 0.00015 0.00015 2.08196 A37 2.10238 -0.00001 0.00000 -0.00005 -0.00005 2.10233 A38 2.08694 0.00001 0.00000 0.00006 0.00006 2.08700 A39 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 A40 2.08429 -0.00001 0.00000 0.00004 0.00004 2.08433 A41 2.09862 0.00000 0.00000 -0.00002 -0.00002 2.09860 A42 2.10026 0.00000 0.00000 -0.00002 -0.00002 2.10024 A43 2.09591 0.00000 0.00000 -0.00004 -0.00004 2.09586 A44 2.09725 0.00000 0.00000 -0.00002 -0.00002 2.09723 A45 2.09003 0.00000 0.00000 0.00006 0.00006 2.09009 A46 2.11729 0.00000 0.00000 -0.00007 -0.00007 2.11722 A47 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A48 2.08927 0.00001 0.00000 0.00008 0.00008 2.08934 D1 0.00240 0.00001 0.00000 0.00007 0.00007 0.00247 D2 3.13902 0.00001 0.00000 0.00024 0.00024 3.13926 D3 -3.13966 0.00000 0.00000 -0.00008 -0.00008 -3.13974 D4 -0.00303 0.00000 0.00000 0.00009 0.00009 -0.00294 D5 0.00421 0.00000 0.00000 -0.00008 -0.00008 0.00413 D6 3.13956 -0.00001 0.00000 -0.00003 -0.00003 3.13952 D7 -3.13692 0.00000 0.00000 0.00008 0.00008 -3.13685 D8 -0.00157 0.00000 0.00000 0.00012 0.00012 -0.00146 D9 -0.01085 -0.00001 0.00000 0.00001 0.00001 -0.01084 D10 3.13153 -0.00001 0.00000 -0.00008 -0.00008 3.13145 D11 3.13567 -0.00001 0.00000 -0.00016 -0.00016 3.13552 D12 -0.00513 -0.00001 0.00000 -0.00025 -0.00025 -0.00537 D13 0.01301 0.00000 0.00000 -0.00009 -0.00009 0.01292 D14 -3.11490 0.00001 0.00000 -0.00003 -0.00003 -3.11493 D15 -3.12941 0.00001 0.00000 0.00000 0.00000 -3.12940 D16 0.02586 0.00001 0.00000 0.00007 0.00007 0.02593 D17 -2.97867 -0.00005 0.00000 -0.00033 -0.00033 -2.97900 D18 0.13973 0.00008 0.00000 0.00268 0.00268 0.14240 D19 0.16376 -0.00005 0.00000 -0.00042 -0.00042 0.16333 D20 -3.00103 0.00008 0.00000 0.00258 0.00258 -2.99845 D21 -0.00679 0.00000 0.00000 0.00009 0.00009 -0.00670 D22 -3.14042 0.00000 0.00000 0.00006 0.00006 -3.14036 D23 3.12119 0.00000 0.00000 0.00003 0.00003 3.12122 D24 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D25 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D26 -3.13739 0.00000 0.00000 -0.00004 -0.00004 -3.13743 D27 3.13157 0.00000 0.00000 0.00003 0.00003 3.13160 D28 -0.00378 0.00000 0.00000 -0.00002 -0.00002 -0.00380 D29 3.13260 0.00111 0.00000 0.00999 0.01000 -3.14058 D30 0.11009 -0.00103 0.00000 -0.01025 -0.01026 0.09983 D31 0.01473 0.00098 0.00000 0.00690 0.00691 0.02164 D32 -3.00778 -0.00117 0.00000 -0.01334 -0.01335 -3.02113 D33 0.75398 -0.00370 0.00000 0.00000 0.00000 0.75398 D34 -2.50347 -0.00160 0.00000 0.01890 0.01890 -2.48458 D35 -2.50307 -0.00158 0.00000 0.01983 0.01982 -2.48325 D36 0.52266 0.00052 0.00000 0.03873 0.03872 0.56138 D37 3.13304 0.00109 0.00000 0.00827 0.00828 3.14132 D38 0.01563 0.00096 0.00000 0.00610 0.00611 0.02175 D39 0.11092 -0.00104 0.00000 -0.01102 -0.01104 0.09989 D40 -3.00648 -0.00116 0.00000 -0.01319 -0.01320 -3.01969 D41 0.17303 -0.00005 0.00000 -0.00052 -0.00052 0.17251 D42 -2.96969 -0.00004 0.00000 0.00047 0.00047 -2.96922 D43 -2.99221 0.00006 0.00000 0.00158 0.00158 -2.99063 D44 0.14825 0.00008 0.00000 0.00257 0.00257 0.15082 D45 -3.13003 0.00002 0.00000 0.00075 0.00075 -3.12928 D46 0.02579 0.00002 0.00000 0.00066 0.00066 0.02645 D47 0.01269 0.00000 0.00000 -0.00024 -0.00024 0.01245 D48 -3.11468 0.00001 0.00000 -0.00032 -0.00032 -3.11500 D49 3.13181 -0.00002 0.00000 -0.00078 -0.00078 3.13103 D50 -0.00452 -0.00002 0.00000 -0.00078 -0.00078 -0.00530 D51 -0.01085 -0.00001 0.00000 0.00016 0.00016 -0.01069 D52 3.13601 0.00000 0.00000 0.00015 0.00015 3.13616 D53 -0.00644 0.00000 0.00000 0.00024 0.00024 -0.00620 D54 -3.13991 0.00000 0.00000 0.00007 0.00007 -3.13984 D55 3.12101 0.00000 0.00000 0.00032 0.00032 3.12133 D56 -0.01246 0.00000 0.00000 0.00015 0.00015 -0.01231 D57 -0.00208 0.00000 0.00000 -0.00016 -0.00016 -0.00224 D58 -3.13742 0.00000 0.00000 -0.00020 -0.00020 -3.13761 D59 3.13136 0.00000 0.00000 0.00002 0.00002 3.13137 D60 -0.00398 0.00000 0.00000 -0.00002 -0.00002 -0.00401 D61 0.00394 0.00000 0.00000 0.00008 0.00008 0.00401 D62 -3.13707 0.00000 0.00000 0.00005 0.00005 -3.13702 D63 3.13927 0.00000 0.00000 0.00012 0.00012 3.13939 D64 -0.00174 0.00000 0.00000 0.00009 0.00009 -0.00165 D65 0.00269 0.00001 0.00000 -0.00008 -0.00008 0.00261 D66 3.13898 0.00000 0.00000 -0.00008 -0.00008 3.13890 D67 -3.13948 0.00000 0.00000 -0.00006 -0.00006 -3.13954 D68 -0.00319 0.00000 0.00000 -0.00006 -0.00006 -0.00325 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.030011 0.001800 NO RMS Displacement 0.011632 0.001200 NO Predicted change in Energy=-2.556628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136147 0.624933 0.018562 2 6 0 0.174881 0.705397 1.409146 3 6 0 1.224319 0.125395 2.146214 4 6 0 2.231752 -0.553422 1.432397 5 6 0 2.195210 -0.632099 0.043850 6 6 0 1.148409 -0.042735 -0.672021 7 1 0 1.121145 -0.109532 -1.756214 8 1 0 2.983374 -1.162346 -0.484534 9 1 0 3.043410 -1.034303 1.970591 10 6 0 1.218450 0.253285 3.606261 11 6 0 2.210896 -0.077278 4.461087 12 6 0 2.144738 0.072926 5.910421 13 6 0 1.075777 -0.250549 6.670373 14 6 0 0.949694 -0.123346 8.125012 15 6 0 1.887461 0.556517 8.927256 16 6 0 1.725325 0.634110 10.306925 17 6 0 0.619360 0.042161 10.925042 18 6 0 -0.325101 -0.626867 10.145441 19 6 0 -0.160834 -0.705927 8.764014 20 1 0 -0.899429 -1.231064 8.162472 21 1 0 -1.191454 -1.087614 10.612855 22 1 0 0.494248 0.108052 12.002387 23 1 0 2.461433 1.165615 10.904594 24 1 0 2.743574 1.039369 8.464847 25 1 0 0.206695 -0.672455 6.165923 26 1 0 3.068349 0.388416 6.396186 27 1 0 3.172782 -0.400504 4.062530 28 1 0 0.309666 0.681182 4.028995 29 1 0 -0.616179 1.229174 1.941149 30 1 0 -0.685422 1.083507 -0.525563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393448 0.000000 3 C 2.441426 1.407477 0.000000 4 C 2.789087 2.411615 1.408989 0.000000 5 C 2.412574 2.781126 2.436466 1.391254 0.000000 6 C 1.395479 2.416344 2.824267 2.421365 1.398433 7 H 2.158586 3.402797 3.910854 3.405543 2.160306 8 H 3.399143 3.868091 3.416634 2.147172 1.086993 9 H 3.875004 3.401505 2.164448 1.086135 2.143255 10 C 3.765778 2.474016 1.465648 2.530462 3.798518 11 C 4.953151 3.751304 2.524489 3.065960 4.451972 12 C 6.249252 4.953971 3.875458 4.522453 5.908999 13 C 6.774656 5.422726 4.542181 5.372560 6.731235 14 C 8.181462 6.811021 5.990269 6.827865 8.192395 15 C 9.079461 7.712138 6.827016 7.584419 8.967855 16 C 10.410379 9.032134 8.191886 8.967940 10.351560 17 C 10.932722 9.549331 8.800041 9.647012 11.015365 18 C 10.214373 8.851427 8.182556 9.080750 10.411251 19 C 8.851119 7.496574 6.812122 7.713645 9.033142 20 H 8.416674 7.107139 6.522702 7.453683 8.709051 21 H 10.813620 9.475759 8.887708 9.812466 11.107693 22 H 12.000311 10.614875 9.883190 10.732249 12.101558 23 H 11.144729 9.777712 8.906274 9.629660 11.011740 24 H 8.849303 7.516158 6.562667 7.228713 8.602773 25 H 6.283171 4.952415 4.222580 5.149883 6.437049 26 H 7.023377 5.774357 4.640246 5.121148 6.492765 27 H 5.160072 4.153417 2.783046 2.797592 4.142351 28 H 4.014579 2.623425 2.165722 3.458465 4.600149 29 H 2.151148 1.087724 2.155878 3.398115 3.868849 30 H 1.086894 2.150857 3.421035 3.875958 3.400820 6 7 8 9 10 6 C 0.000000 7 H 1.086590 0.000000 8 H 2.157725 2.488670 0.000000 9 H 3.399652 4.294109 2.459195 0.000000 10 C 4.289083 5.375615 4.674780 2.768352 0.000000 11 C 5.242029 6.312165 5.121842 2.794914 1.350907 12 C 6.658423 7.736816 6.566937 4.189967 2.489918 13 C 7.345694 8.427889 7.460764 5.154978 3.108535 14 C 8.799647 9.882723 8.907282 6.564327 4.542378 15 C 9.646317 10.731607 9.630021 7.229254 5.371454 16 C 11.014909 12.101130 11.012063 8.603221 6.730591 17 C 11.609435 12.692086 11.714001 9.339003 7.346294 18 C 10.932975 12.000360 11.145812 8.851047 6.776289 19 C 9.549487 10.614817 9.779059 7.518350 5.424475 20 H 9.146258 10.184344 9.479008 7.343301 5.239061 21 H 11.572172 12.621355 11.856931 9.624221 7.529808 22 H 12.692175 13.774594 12.795815 10.413459 8.428553 23 H 11.713333 12.795250 11.636325 9.219259 7.459425 24 H 9.337980 10.412604 9.219353 6.823883 5.152649 25 H 6.931151 7.994583 7.223470 5.077273 2.903879 26 H 7.337003 8.396497 7.053821 4.648724 3.350234 27 H 5.161595 6.176702 4.614333 2.189668 2.110695 28 H 4.829814 5.895114 5.560509 3.827959 1.089812 29 H 3.400026 4.298944 4.955813 4.303113 2.662860 30 H 2.157037 2.490287 4.301814 4.961864 4.624496 11 12 13 14 15 11 C 0.000000 12 C 1.458598 0.000000 13 C 2.489872 1.350867 0.000000 14 C 3.875191 2.524098 1.465624 0.000000 15 C 4.522497 3.066162 2.530555 1.408977 0.000000 16 C 5.908949 4.451976 3.798558 2.436409 1.391329 17 C 6.658076 5.241579 4.289079 2.824301 2.421527 18 C 6.248617 4.952294 3.765657 2.441468 2.789230 19 C 4.953330 3.750369 2.473844 1.407479 2.411623 20 H 4.970472 4.004882 2.662556 2.155852 3.398102 21 H 7.102184 5.881319 4.624303 3.421065 3.876097 22 H 7.736436 6.311688 5.375607 3.910884 3.405671 23 H 6.567065 5.122112 4.674847 3.416555 2.147163 24 H 4.190554 2.796017 2.768677 2.164578 1.086231 25 H 2.697689 2.092101 1.089852 2.166010 3.458368 26 H 2.167188 1.090210 2.110403 2.781985 2.798048 27 H 1.090205 2.166959 3.349740 4.639256 5.121865 28 H 2.092043 2.697634 2.903778 4.223063 5.147615 29 H 4.006153 4.971388 5.236207 6.520847 7.451603 30 H 5.882411 7.103025 7.527485 8.886087 9.810873 16 17 18 19 20 16 C 0.000000 17 C 1.398439 0.000000 18 C 2.412548 1.395486 0.000000 19 C 2.780984 2.416274 1.393404 0.000000 20 H 3.868706 3.399943 2.151063 1.087724 0.000000 21 H 3.400813 2.157058 1.086891 2.150832 2.471889 22 H 2.160296 1.086585 2.158631 3.402758 4.298897 23 H 1.086996 2.157731 3.399129 3.867950 4.955673 24 H 2.143436 3.399892 3.875242 3.401638 4.303227 25 H 4.600136 4.830132 4.015152 2.624171 2.349842 26 H 4.142217 5.160231 5.157831 4.151123 4.635272 27 H 6.492922 7.335529 7.020558 5.771501 5.838001 28 H 6.435738 6.932512 6.286878 4.956394 4.712136 29 H 8.707638 9.145813 8.416652 7.106578 6.696108 30 H 11.106595 11.571655 10.813211 9.474888 8.993608 21 22 23 24 25 21 H 0.000000 22 H 2.490383 0.000000 23 H 4.301830 2.488656 0.000000 24 H 4.962100 4.294300 2.459249 0.000000 25 H 4.679997 5.895438 5.560337 3.827682 0.000000 26 H 6.172916 6.175281 4.614990 2.192847 3.060643 27 H 7.900976 8.394910 7.054969 4.651650 3.646354 28 H 6.980631 7.996095 7.220709 5.072375 2.531679 29 H 8.994272 10.184228 9.477294 7.340477 4.705532 30 H 11.359321 12.621120 11.855713 9.622236 6.975332 26 27 28 29 30 26 H 0.000000 27 H 2.465613 0.000000 28 H 3.646867 3.060817 0.000000 29 H 5.842087 4.638139 2.348741 0.000000 30 H 7.904717 6.175647 4.679323 2.471978 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2926794 0.1518933 0.1467488 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0162291101 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000813 0.000735 0.000024 Rot= 1.000000 -0.000040 -0.000002 -0.000056 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110091290 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001835 0.000001324 0.000000426 2 6 0.000002940 0.000000383 -0.000002855 3 6 0.000001908 0.000001306 -0.000018639 4 6 0.000006587 0.000003107 0.000008496 5 6 -0.000006819 -0.000000917 -0.000007440 6 6 0.000010416 -0.000001981 0.000000938 7 1 0.000001855 -0.000001766 0.000001061 8 1 0.000001587 -0.000002534 0.000000054 9 1 -0.000003639 0.000000235 -0.000002965 10 6 -0.001184870 -0.002964822 0.000283093 11 6 0.001188091 0.006102541 -0.000631062 12 6 0.001122931 -0.006110598 0.000741045 13 6 -0.001140681 0.002958635 -0.000372986 14 6 -0.000002181 -0.000023458 0.000013539 15 6 0.000002011 0.000009941 0.000001152 16 6 -0.000000039 -0.000003778 -0.000001131 17 6 -0.000004776 0.000000462 -0.000005068 18 6 0.000003796 0.000000527 0.000005855 19 6 -0.000006620 0.000013620 -0.000007623 20 1 -0.000002399 0.000001915 0.000001998 21 1 -0.000001660 -0.000000510 -0.000002679 22 1 -0.000001495 0.000003380 -0.000000499 23 1 -0.000001827 -0.000000899 0.000000563 24 1 -0.000005500 0.000000197 -0.000000745 25 1 0.000004525 0.000006405 0.000008484 26 1 0.000001773 0.000012141 -0.000016711 27 1 0.000007025 -0.000010247 0.000012855 28 1 0.000003593 0.000002142 -0.000009028 29 1 0.000002255 0.000002566 -0.000000177 30 1 0.000003043 0.000000682 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110598 RMS 0.001047067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003294436 RMS 0.000387349 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-05 DEPred=-2.56D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 9.4145D-01 1.6855D-01 Trust test= 1.01D+00 RLast= 5.62D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00225 0.01421 0.01783 0.01810 Eigenvalues --- 0.01965 0.02001 0.02043 0.02061 0.02068 Eigenvalues --- 0.02086 0.02100 0.02118 0.02124 0.02132 Eigenvalues --- 0.02144 0.02151 0.02165 0.02166 0.02172 Eigenvalues --- 0.02217 0.02290 0.02465 0.02555 0.02718 Eigenvalues --- 0.02825 0.13432 0.14426 0.15763 0.15822 Eigenvalues --- 0.15947 0.15988 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16007 0.16033 0.16063 0.16157 Eigenvalues --- 0.19551 0.21160 0.21847 0.21935 0.22005 Eigenvalues --- 0.22025 0.22530 0.23055 0.23111 0.23649 Eigenvalues --- 0.26864 0.27371 0.33974 0.34794 0.34847 Eigenvalues --- 0.34998 0.35071 0.35072 0.35142 0.35162 Eigenvalues --- 0.35165 0.35177 0.35178 0.35215 0.35217 Eigenvalues --- 0.35371 0.35568 0.37160 0.39211 0.41218 Eigenvalues --- 0.41315 0.42011 0.42199 0.43927 0.44876 Eigenvalues --- 0.45146 0.45304 0.45747 0.46397 0.47033 Eigenvalues --- 0.47088 0.54602 0.554471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43356203D-08 EMin= 2.11961256D-03 Quartic linear search produced a step of 0.01111. Iteration 1 RMS(Cart)= 0.00092313 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00000 0.00000 0.00000 0.00000 2.63324 R2 2.63707 0.00000 0.00000 0.00001 0.00001 2.63708 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65975 0.00000 0.00000 0.00000 0.00000 2.65974 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66260 0.00000 0.00000 -0.00001 -0.00001 2.66259 R7 2.76967 0.00002 0.00001 0.00008 0.00009 2.76976 R8 2.62909 0.00000 0.00000 0.00002 0.00002 2.62911 R9 2.05250 -0.00001 0.00000 -0.00002 -0.00002 2.05248 R10 2.64266 -0.00001 0.00000 -0.00002 -0.00002 2.64263 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.55284 -0.00002 -0.00001 -0.00004 -0.00005 2.55279 R14 2.05945 -0.00001 0.00000 -0.00001 -0.00001 2.05943 R15 2.75635 0.00004 0.00002 0.00012 0.00014 2.75649 R16 2.06019 0.00000 0.00000 0.00001 0.00002 2.06021 R17 2.55277 -0.00001 -0.00001 -0.00003 -0.00004 2.55273 R18 2.06020 0.00000 0.00000 -0.00001 0.00000 2.06019 R19 2.76963 0.00001 0.00001 0.00003 0.00003 2.76966 R20 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R21 2.66258 0.00000 0.00000 0.00000 0.00000 2.66258 R22 2.65975 0.00000 0.00000 -0.00001 -0.00002 2.65973 R23 2.62923 0.00000 0.00000 -0.00001 -0.00001 2.62922 R24 2.05268 0.00000 0.00000 -0.00001 -0.00001 2.05267 R25 2.64267 0.00000 0.00000 0.00000 0.00000 2.64267 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63709 0.00000 0.00000 -0.00001 -0.00001 2.63707 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63315 0.00000 0.00000 0.00001 0.00001 2.63316 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A2 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A4 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A5 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A6 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A7 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 A8 2.07457 0.00000 0.00000 0.00003 0.00004 2.07461 A9 2.15266 0.00000 0.00000 -0.00003 -0.00003 2.15263 A10 2.11075 0.00000 0.00000 0.00001 0.00001 2.11076 A11 2.09046 0.00000 0.00000 0.00000 0.00000 2.09045 A12 2.08190 0.00000 0.00000 -0.00001 -0.00001 2.08189 A13 2.10220 0.00000 0.00000 0.00000 0.00000 2.10219 A14 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A15 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A16 2.08438 0.00000 0.00000 0.00000 0.00000 2.08438 A17 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A18 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A19 2.22190 -0.00001 0.00000 -0.00009 -0.00009 2.22181 A20 2.00867 0.00000 0.00001 -0.00001 0.00000 2.00866 A21 2.05245 0.00001 -0.00001 0.00010 0.00009 2.05254 A22 2.17759 0.00008 -0.00003 0.00023 0.00020 2.17779 A23 2.08220 0.00013 0.00004 -0.00001 0.00003 2.08222 A24 2.01951 -0.00008 0.00001 -0.00022 -0.00022 2.01929 A25 2.17758 0.00007 -0.00003 0.00012 0.00009 2.17767 A26 2.01985 -0.00007 0.00001 -0.00018 -0.00018 2.01967 A27 2.08177 0.00014 0.00004 0.00008 0.00012 2.08189 A28 2.22137 0.00000 0.00000 -0.00002 -0.00002 2.22135 A29 2.05254 0.00000 -0.00001 0.00004 0.00003 2.05258 A30 2.00908 -0.00001 0.00001 -0.00002 -0.00001 2.00907 A31 2.15284 -0.00001 0.00000 -0.00006 -0.00006 2.15278 A32 2.07436 0.00001 0.00000 0.00005 0.00004 2.07441 A33 2.05598 0.00000 0.00000 0.00001 0.00002 2.05599 A34 2.11059 0.00000 0.00000 -0.00001 -0.00001 2.11058 A35 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A36 2.08196 0.00000 0.00000 0.00003 0.00003 2.08199 A37 2.10233 0.00000 0.00000 0.00000 0.00000 2.10233 A38 2.08700 0.00000 0.00000 0.00001 0.00001 2.08701 A39 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A40 2.08433 0.00000 0.00000 0.00001 0.00001 2.08433 A41 2.09860 0.00000 0.00000 -0.00002 -0.00002 2.09858 A42 2.10024 0.00000 0.00000 0.00002 0.00002 2.10026 A43 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A44 2.09723 0.00000 0.00000 0.00003 0.00003 2.09726 A45 2.09009 0.00000 0.00000 -0.00003 -0.00003 2.09006 A46 2.11722 0.00000 0.00000 -0.00001 -0.00001 2.11721 A47 2.07661 0.00000 0.00000 0.00002 0.00002 2.07664 A48 2.08934 0.00000 0.00000 -0.00002 -0.00001 2.08933 D1 0.00247 0.00000 0.00000 0.00005 0.00005 0.00252 D2 3.13926 0.00000 0.00000 -0.00001 0.00000 3.13926 D3 -3.13974 0.00000 0.00000 0.00002 0.00002 -3.13971 D4 -0.00294 0.00000 0.00000 -0.00003 -0.00003 -0.00297 D5 0.00413 0.00000 0.00000 -0.00001 -0.00002 0.00411 D6 3.13952 0.00000 0.00000 -0.00008 -0.00008 3.13945 D7 -3.13685 0.00000 0.00000 0.00001 0.00001 -3.13684 D8 -0.00146 0.00000 0.00000 -0.00005 -0.00005 -0.00150 D9 -0.01084 0.00000 0.00000 -0.00002 -0.00002 -0.01086 D10 3.13145 0.00000 0.00000 0.00001 0.00001 3.13146 D11 3.13552 0.00000 0.00000 0.00003 0.00003 3.13555 D12 -0.00537 0.00000 0.00000 0.00007 0.00006 -0.00531 D13 0.01292 0.00000 0.00000 -0.00004 -0.00004 0.01288 D14 -3.11493 0.00000 0.00000 0.00011 0.00011 -3.11482 D15 -3.12940 0.00000 0.00000 -0.00007 -0.00007 -3.12948 D16 0.02593 0.00000 0.00000 0.00007 0.00008 0.02600 D17 -2.97900 0.00000 0.00000 0.00088 0.00088 -2.97812 D18 0.14240 0.00000 0.00003 0.00058 0.00061 0.14302 D19 0.16333 0.00000 0.00000 0.00092 0.00091 0.16425 D20 -2.99845 0.00000 0.00003 0.00062 0.00065 -2.99780 D21 -0.00670 0.00000 0.00000 0.00007 0.00007 -0.00663 D22 -3.14036 0.00000 0.00000 0.00008 0.00008 -3.14028 D23 3.12122 0.00000 0.00000 -0.00008 -0.00008 3.12114 D24 -0.01244 0.00000 0.00000 -0.00007 -0.00007 -0.01251 D25 -0.00203 0.00000 0.00000 -0.00004 -0.00004 -0.00208 D26 -3.13743 0.00000 0.00000 0.00002 0.00002 -3.13742 D27 3.13160 0.00000 0.00000 -0.00005 -0.00005 3.13155 D28 -0.00380 0.00000 0.00000 0.00001 0.00001 -0.00379 D29 -3.14058 0.00083 0.00011 -0.00025 -0.00014 -3.14072 D30 0.09983 -0.00084 -0.00011 -0.00013 -0.00024 0.09959 D31 0.02164 0.00084 0.00008 0.00005 0.00013 0.02177 D32 -3.02113 -0.00083 -0.00015 0.00018 0.00003 -3.02110 D33 0.75398 -0.00329 0.00000 0.00000 0.00000 0.75398 D34 -2.48458 -0.00166 0.00021 0.00021 0.00042 -2.48416 D35 -2.48325 -0.00167 0.00022 -0.00011 0.00011 -2.48314 D36 0.56138 -0.00004 0.00043 0.00010 0.00053 0.56190 D37 3.14132 0.00084 0.00009 0.00018 0.00027 3.14159 D38 0.02175 0.00084 0.00007 0.00016 0.00023 0.02197 D39 0.09989 -0.00083 -0.00012 -0.00003 -0.00015 0.09974 D40 -3.01969 -0.00084 -0.00015 -0.00004 -0.00019 -3.01988 D41 0.17251 0.00000 -0.00001 0.00064 0.00063 0.17314 D42 -2.96922 0.00000 0.00001 0.00032 0.00032 -2.96890 D43 -2.99063 0.00001 0.00002 0.00065 0.00067 -2.98996 D44 0.15082 0.00000 0.00003 0.00034 0.00036 0.15119 D45 -3.12928 0.00000 0.00001 -0.00013 -0.00012 -3.12940 D46 0.02645 0.00000 0.00001 -0.00006 -0.00005 0.02640 D47 0.01245 0.00000 0.00000 0.00018 0.00018 0.01263 D48 -3.11500 0.00000 0.00000 0.00026 0.00025 -3.11475 D49 3.13103 0.00000 -0.00001 0.00007 0.00006 3.13110 D50 -0.00530 0.00000 -0.00001 0.00016 0.00016 -0.00514 D51 -0.01069 0.00000 0.00000 -0.00023 -0.00023 -0.01092 D52 3.13616 0.00000 0.00000 -0.00014 -0.00013 3.13603 D53 -0.00620 0.00000 0.00000 -0.00006 -0.00006 -0.00625 D54 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D55 3.12133 0.00000 0.00000 -0.00013 -0.00013 3.12120 D56 -0.01231 0.00000 0.00000 -0.00007 -0.00007 -0.01238 D57 -0.00224 0.00000 0.00000 -0.00003 -0.00003 -0.00226 D58 -3.13761 0.00000 0.00000 0.00003 0.00003 -3.13759 D59 3.13137 0.00000 0.00000 -0.00008 -0.00008 3.13129 D60 -0.00401 0.00000 0.00000 -0.00003 -0.00003 -0.00404 D61 0.00401 0.00000 0.00000 -0.00002 -0.00002 0.00399 D62 -3.13702 0.00000 0.00000 0.00002 0.00002 -3.13699 D63 3.13939 0.00000 0.00000 -0.00007 -0.00007 3.13931 D64 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D65 0.00261 0.00000 0.00000 0.00015 0.00015 0.00276 D66 3.13890 0.00000 0.00000 0.00006 0.00006 3.13896 D67 -3.13954 0.00000 0.00000 0.00011 0.00011 -3.13943 D68 -0.00325 0.00000 0.00000 0.00001 0.00001 -0.00323 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003049 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-4.208096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136907 0.625913 0.018136 2 6 0 0.175286 0.706194 1.408740 3 6 0 1.224113 0.125398 2.146048 4 6 0 2.231275 -0.554041 1.432450 5 6 0 2.195053 -0.632600 0.043878 6 6 0 1.148892 -0.042416 -0.672229 7 1 0 1.121863 -0.109133 -1.756430 8 1 0 2.982965 -1.163405 -0.484325 9 1 0 3.042386 -1.035617 1.970828 10 6 0 1.217941 0.253091 3.606157 11 6 0 2.210337 -0.077420 4.461016 12 6 0 2.144321 0.072580 5.910452 13 6 0 1.075550 -0.251055 6.670565 14 6 0 0.949655 -0.123717 8.125227 15 6 0 1.887052 0.557096 8.927097 16 6 0 1.725112 0.634939 10.306771 17 6 0 0.619684 0.042358 10.925246 18 6 0 -0.324453 -0.627528 10.146004 19 6 0 -0.160414 -0.706792 8.764557 20 1 0 -0.898790 -1.232557 8.163298 21 1 0 -1.190408 -1.088761 10.613675 22 1 0 0.494732 0.108479 12.002596 23 1 0 2.460912 1.167176 10.904166 24 1 0 2.742655 1.040531 8.464360 25 1 0 0.206478 -0.673170 6.166304 26 1 0 3.067934 0.388479 6.395942 27 1 0 3.172273 -0.400618 4.062533 28 1 0 0.309098 0.680986 4.028749 29 1 0 -0.615550 1.230490 1.940567 30 1 0 -0.684180 1.085121 -0.526179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.441422 1.407475 0.000000 4 C 2.789077 2.411606 1.408983 0.000000 5 C 2.412567 2.781129 2.436474 1.391264 0.000000 6 C 1.395485 2.416353 2.824271 2.421361 1.398421 7 H 2.158591 3.402804 3.910857 3.405540 2.160293 8 H 3.399142 3.868095 3.416641 2.147182 1.086995 9 H 3.874983 3.401487 2.164434 1.086125 2.143253 10 C 3.765837 2.474081 1.465695 2.530476 3.798556 11 C 4.953077 3.751250 2.524450 3.065912 4.451917 12 C 6.249422 4.954188 3.875604 4.522467 5.909022 13 C 6.775318 5.423431 4.542580 5.372647 6.731407 14 C 8.182141 6.811725 5.990656 6.827956 8.192568 15 C 9.079501 7.712202 6.827040 7.584382 8.967821 16 C 10.410499 9.032274 8.191949 8.967911 10.351544 17 C 10.933374 9.549977 8.800372 9.647077 11.015513 18 C 10.215561 8.852589 8.183169 9.080923 10.411574 19 C 8.852366 7.497817 6.812791 7.713838 9.033491 20 H 8.418447 7.108899 6.523654 7.453992 8.709581 21 H 10.815144 9.477226 8.888464 9.812682 11.108107 22 H 12.000961 10.615511 9.883512 10.732310 12.101703 23 H 11.144488 9.777510 8.906155 9.629575 11.011618 24 H 8.848759 7.515646 6.562355 7.228549 8.602543 25 H 6.284301 4.953588 4.223240 5.150084 6.437405 26 H 7.023084 5.774127 4.640095 5.120995 6.492552 27 H 5.159880 4.153262 2.782972 2.797562 4.142266 28 H 4.014686 2.623545 2.165754 3.458442 4.600166 29 H 2.151151 1.087725 2.155878 3.398108 3.868852 30 H 1.086893 2.150856 3.421031 3.875946 3.400810 6 7 8 9 10 6 C 0.000000 7 H 1.086588 0.000000 8 H 2.157719 2.488663 0.000000 9 H 3.399636 4.294094 2.459195 0.000000 10 C 4.289135 5.375666 4.674806 2.768333 0.000000 11 C 5.241956 6.312086 5.121788 2.794903 1.350878 12 C 6.658513 7.736894 6.566898 4.189899 2.490088 13 C 7.346123 8.428317 7.460768 5.154755 3.108863 14 C 8.800087 9.883168 8.907282 6.564123 4.542681 15 C 9.646313 10.731595 9.629954 7.229191 5.371455 16 C 11.014957 12.101172 11.011992 8.603133 6.730620 17 C 11.609853 12.692520 11.713978 9.338796 7.346522 18 C 10.933767 12.001188 11.145854 8.850742 6.776730 19 C 9.550320 10.615677 9.779118 7.518032 5.424972 20 H 9.147458 10.185585 9.479145 7.342911 5.239774 21 H 11.573193 12.622431 11.856990 9.623833 7.530340 22 H 12.692591 13.775030 12.795787 10.413254 8.428767 23 H 11.713131 12.795027 11.636231 9.219269 7.459320 24 H 9.337565 10.412169 9.219221 6.823942 5.152373 25 H 6.931921 7.995361 7.223578 5.076984 2.904371 26 H 7.336718 8.396189 7.053625 4.648691 3.350180 27 H 5.161430 6.176527 4.614282 2.189823 2.110694 28 H 4.829882 5.895182 5.560501 3.827875 1.089804 29 H 3.400036 4.298951 4.955819 4.303098 2.662928 30 H 2.157040 2.490291 4.301810 4.961842 4.624559 11 12 13 14 15 11 C 0.000000 12 C 1.458671 0.000000 13 C 2.489979 1.350845 0.000000 14 C 3.875294 2.524082 1.465642 0.000000 15 C 4.522500 3.066120 2.530530 1.408977 0.000000 16 C 5.908954 4.451921 3.798540 2.436396 1.391324 17 C 6.658137 5.241526 4.289081 2.824282 2.421523 18 C 6.248749 4.952262 3.765690 2.441458 2.789233 19 C 4.953487 3.750352 2.473885 1.407470 2.411628 20 H 4.970705 4.004900 2.662634 2.155858 3.398112 21 H 7.102330 5.881279 4.624331 3.421046 3.876100 22 H 7.736490 6.311628 5.375609 3.910864 3.405657 23 H 6.567038 5.122065 4.674825 3.416549 2.147164 24 H 4.190458 2.795958 2.768598 2.164563 1.086228 25 H 2.697847 2.092090 1.089838 2.166007 3.458303 26 H 2.167135 1.090208 2.110454 2.782064 2.798153 27 H 1.090214 2.166888 3.349693 4.639201 5.121815 28 H 2.092067 2.697964 2.904366 4.223623 5.147728 29 H 4.006111 4.971683 5.237143 6.521791 7.451716 30 H 5.882334 7.103230 7.528289 8.886930 9.810937 16 17 18 19 20 16 C 0.000000 17 C 1.398440 0.000000 18 C 2.412547 1.395479 0.000000 19 C 2.780984 2.416269 1.393409 0.000000 20 H 3.868704 3.399931 2.151057 1.087722 0.000000 21 H 3.400821 2.157068 1.086890 2.150820 2.471854 22 H 2.160282 1.086585 2.158634 3.402760 4.298893 23 H 1.086995 2.157725 3.399121 3.867949 4.955670 24 H 2.143449 3.399899 3.875241 3.401627 4.303218 25 H 4.600093 4.830140 4.015219 2.624244 2.350003 26 H 4.142282 5.160264 5.157861 4.151167 4.635322 27 H 6.492854 7.335446 7.020484 5.771444 5.837975 28 H 6.435897 6.932964 6.287639 4.957242 4.713294 29 H 8.707855 9.146689 8.418204 7.108238 6.698448 30 H 11.106762 11.572492 10.814715 9.476448 8.995816 21 22 23 24 25 21 H 0.000000 22 H 2.490418 0.000000 23 H 4.301833 2.488624 0.000000 24 H 4.962098 4.294297 2.459282 0.000000 25 H 4.680076 5.895453 5.560277 3.827535 0.000000 26 H 6.172924 6.175301 4.615076 2.193019 3.060681 27 H 7.900885 8.394819 7.054924 4.651619 3.646379 28 H 6.981531 7.996528 7.220668 5.072092 2.532472 29 H 8.996232 10.185089 9.477063 7.339857 4.707070 30 H 11.361267 12.621959 11.855426 9.621589 6.976689 26 27 28 29 30 26 H 0.000000 27 H 2.465432 0.000000 28 H 3.646963 3.060846 0.000000 29 H 5.841866 4.637979 2.348921 0.000000 30 H 7.904393 6.175430 4.679455 2.471979 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2930196 0.1518752 0.1467431 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0053126354 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000027 0.000121 0.000014 Rot= 1.000000 -0.000006 -0.000001 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110091336 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000100 -0.000000347 -0.000000153 2 6 0.000002734 0.000002715 0.000000542 3 6 0.000001448 -0.000001554 -0.000002730 4 6 0.000000507 -0.000002663 0.000002202 5 6 0.000000551 -0.000000063 -0.000000062 6 6 0.000002196 -0.000000394 0.000001400 7 1 0.000001894 -0.000000347 -0.000000289 8 1 0.000001013 -0.000001088 0.000000898 9 1 0.000001379 -0.000000979 0.000001457 10 6 -0.001188279 -0.002947259 0.000252182 11 6 0.001215191 0.006066386 -0.000573799 12 6 0.001118382 -0.006073297 0.000679789 13 6 -0.001143955 0.002952529 -0.000356406 14 6 -0.000006908 0.000001134 0.000001938 15 6 0.000001240 0.000001023 0.000000218 16 6 -0.000000701 -0.000001211 0.000002117 17 6 0.000000116 0.000001852 -0.000000920 18 6 -0.000001887 0.000001601 -0.000000792 19 6 0.000000382 -0.000000104 -0.000003594 20 1 -0.000001579 0.000000987 -0.000000428 21 1 -0.000001816 0.000001742 -0.000000096 22 1 -0.000002627 0.000000999 0.000000079 23 1 -0.000000997 -0.000000556 0.000000647 24 1 -0.000001681 -0.000001912 -0.000000103 25 1 -0.000001271 0.000000385 0.000000328 26 1 0.000000651 0.000001563 -0.000002030 27 1 0.000000611 -0.000003935 0.000000407 28 1 -0.000000399 0.000000790 -0.000001834 29 1 0.000001475 0.000000910 -0.000000637 30 1 0.000002428 0.000001093 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073297 RMS 0.001040940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003288996 RMS 0.000386650 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.52D-08 DEPred=-4.21D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.19D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00207 0.00224 0.01410 0.01799 0.01813 Eigenvalues --- 0.01969 0.02005 0.02043 0.02062 0.02067 Eigenvalues --- 0.02086 0.02100 0.02123 0.02126 0.02132 Eigenvalues --- 0.02145 0.02152 0.02165 0.02167 0.02172 Eigenvalues --- 0.02223 0.02324 0.02475 0.02562 0.02718 Eigenvalues --- 0.02831 0.12847 0.14442 0.15728 0.15822 Eigenvalues --- 0.15947 0.15981 0.15997 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16029 0.16059 0.16165 Eigenvalues --- 0.18888 0.21054 0.21835 0.21925 0.22000 Eigenvalues --- 0.22022 0.22490 0.22727 0.23106 0.23723 Eigenvalues --- 0.26863 0.27368 0.34009 0.34791 0.34865 Eigenvalues --- 0.35001 0.35071 0.35072 0.35150 0.35163 Eigenvalues --- 0.35170 0.35177 0.35183 0.35217 0.35225 Eigenvalues --- 0.35369 0.35585 0.37233 0.39103 0.41233 Eigenvalues --- 0.41393 0.42005 0.42197 0.43930 0.44869 Eigenvalues --- 0.45144 0.45305 0.45772 0.46377 0.47046 Eigenvalues --- 0.47097 0.54553 0.554561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.95693496D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12755 -0.12755 Iteration 1 RMS(Cart)= 0.00020754 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00000 0.00000 0.00000 0.00000 2.63323 R2 2.63708 0.00000 0.00000 0.00000 0.00000 2.63709 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65974 0.00000 0.00000 0.00000 0.00000 2.65974 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66259 0.00000 0.00000 0.00000 -0.00001 2.66259 R7 2.76976 0.00000 0.00001 -0.00001 0.00000 2.76976 R8 2.62911 0.00000 0.00000 0.00000 0.00000 2.62911 R9 2.05248 0.00000 0.00000 0.00001 0.00000 2.05248 R10 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05335 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.55279 -0.00001 -0.00001 -0.00001 -0.00002 2.55277 R14 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R15 2.75649 0.00000 0.00002 -0.00001 0.00000 2.75649 R16 2.06021 0.00000 0.00000 0.00000 0.00001 2.06021 R17 2.55273 0.00000 -0.00001 0.00000 -0.00001 2.55272 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06020 R19 2.76966 0.00000 0.00000 0.00000 0.00001 2.76967 R20 2.05949 0.00000 0.00000 0.00000 0.00000 2.05950 R21 2.66258 0.00000 0.00000 0.00000 0.00000 2.66258 R22 2.65973 0.00000 0.00000 -0.00001 -0.00001 2.65972 R23 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R24 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R25 2.64267 0.00000 0.00000 0.00000 0.00000 2.64267 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63707 0.00000 0.00000 0.00000 0.00000 2.63707 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63316 0.00000 0.00000 0.00000 0.00000 2.63316 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09592 0.00000 0.00000 -0.00001 0.00000 2.09592 A2 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A4 2.11710 0.00000 0.00000 0.00000 0.00000 2.11709 A5 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A6 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A7 2.05595 0.00000 0.00000 0.00001 0.00001 2.05596 A8 2.07461 0.00000 0.00000 -0.00001 0.00000 2.07460 A9 2.15263 0.00000 0.00000 -0.00001 -0.00001 2.15262 A10 2.11076 0.00000 0.00000 -0.00001 -0.00001 2.11075 A11 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A12 2.08189 0.00000 0.00000 0.00001 0.00001 2.08190 A13 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A14 2.08713 0.00000 0.00000 0.00000 0.00000 2.08712 A15 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A16 2.08438 0.00000 0.00000 0.00001 0.00001 2.08438 A17 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A18 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A19 2.22181 0.00000 -0.00001 -0.00001 -0.00002 2.22179 A20 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A21 2.05254 0.00000 0.00001 0.00001 0.00003 2.05256 A22 2.17779 0.00005 0.00003 0.00002 0.00004 2.17784 A23 2.08222 0.00013 0.00000 -0.00002 -0.00001 2.08221 A24 2.01929 -0.00004 -0.00003 0.00000 -0.00003 2.01927 A25 2.17767 0.00005 0.00001 0.00002 0.00003 2.17770 A26 2.01967 -0.00005 -0.00002 -0.00002 -0.00004 2.01963 A27 2.08189 0.00013 0.00002 0.00000 0.00002 2.08190 A28 2.22135 0.00000 0.00000 0.00000 0.00000 2.22135 A29 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 A30 2.00907 0.00000 0.00000 0.00000 -0.00001 2.00907 A31 2.15278 0.00000 -0.00001 0.00000 -0.00001 2.15277 A32 2.07441 0.00000 0.00001 0.00000 0.00000 2.07441 A33 2.05599 0.00000 0.00000 0.00000 0.00001 2.05600 A34 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A35 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09052 A36 2.08199 0.00000 0.00000 0.00001 0.00001 2.08200 A37 2.10233 0.00000 0.00000 -0.00001 -0.00001 2.10232 A38 2.08701 0.00000 0.00000 0.00001 0.00001 2.08701 A39 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A40 2.08433 0.00000 0.00000 0.00000 0.00000 2.08434 A41 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A42 2.10026 0.00000 0.00000 -0.00001 0.00000 2.10025 A43 2.09586 0.00000 0.00000 0.00000 0.00000 2.09587 A44 2.09726 0.00000 0.00000 -0.00001 0.00000 2.09726 A45 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A46 2.11721 0.00000 0.00000 -0.00001 -0.00001 2.11720 A47 2.07664 0.00000 0.00000 0.00000 0.00001 2.07664 A48 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 D1 0.00252 0.00000 0.00001 -0.00002 -0.00002 0.00250 D2 3.13926 0.00000 0.00000 -0.00001 -0.00001 3.13925 D3 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 D4 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00296 D5 0.00411 0.00000 0.00000 0.00001 0.00001 0.00412 D6 3.13945 0.00000 -0.00001 0.00002 0.00001 3.13946 D7 -3.13684 0.00000 0.00000 -0.00001 -0.00001 -3.13685 D8 -0.00150 0.00000 -0.00001 0.00000 -0.00001 -0.00151 D9 -0.01086 0.00000 0.00000 0.00001 0.00000 -0.01086 D10 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D11 3.13555 0.00000 0.00000 -0.00001 0.00000 3.13554 D12 -0.00531 0.00000 0.00001 -0.00002 -0.00001 -0.00532 D13 0.01288 0.00000 0.00000 0.00002 0.00002 0.01290 D14 -3.11482 0.00000 0.00001 -0.00001 0.00000 -3.11482 D15 -3.12948 0.00000 -0.00001 0.00003 0.00002 -3.12945 D16 0.02600 0.00000 0.00001 0.00000 0.00001 0.02601 D17 -2.97812 0.00000 0.00011 0.00016 0.00028 -2.97785 D18 0.14302 0.00000 0.00008 0.00015 0.00023 0.14324 D19 0.16425 0.00000 0.00012 0.00015 0.00027 0.16452 D20 -2.99780 0.00000 0.00008 0.00014 0.00022 -2.99758 D21 -0.00663 0.00000 0.00001 -0.00003 -0.00003 -0.00665 D22 -3.14028 0.00000 0.00001 -0.00003 -0.00002 -3.14030 D23 3.12114 0.00000 -0.00001 0.00000 -0.00001 3.12114 D24 -0.01251 0.00000 -0.00001 0.00001 0.00000 -0.01251 D25 -0.00208 0.00000 -0.00001 0.00002 0.00001 -0.00207 D26 -3.13742 0.00000 0.00000 0.00001 0.00001 -3.13741 D27 3.13155 0.00000 -0.00001 0.00001 0.00000 3.13155 D28 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D29 -3.14072 0.00083 -0.00002 0.00003 0.00001 -3.14071 D30 0.09959 -0.00083 -0.00003 -0.00003 -0.00006 0.09953 D31 0.02177 0.00083 0.00002 0.00004 0.00006 0.02183 D32 -3.02110 -0.00083 0.00000 -0.00001 -0.00001 -3.02111 D33 0.75398 -0.00329 0.00000 0.00000 0.00000 0.75398 D34 -2.48416 -0.00167 0.00005 0.00003 0.00008 -2.48408 D35 -2.48314 -0.00167 0.00001 0.00005 0.00006 -2.48307 D36 0.56190 -0.00005 0.00007 0.00008 0.00015 0.56205 D37 3.14159 0.00083 0.00003 -0.00001 0.00003 -3.14157 D38 0.02197 0.00083 0.00003 0.00001 0.00004 0.02201 D39 0.09974 -0.00083 -0.00002 -0.00004 -0.00006 0.09968 D40 -3.01988 -0.00083 -0.00002 -0.00002 -0.00005 -3.01992 D41 0.17314 0.00000 0.00008 -0.00008 0.00000 0.17314 D42 -2.96890 0.00000 0.00004 0.00000 0.00004 -2.96886 D43 -2.98996 0.00000 0.00009 -0.00010 -0.00001 -2.98997 D44 0.15119 0.00000 0.00005 -0.00002 0.00003 0.15122 D45 -3.12940 0.00000 -0.00002 0.00004 0.00003 -3.12938 D46 0.02640 0.00000 -0.00001 0.00002 0.00002 0.02641 D47 0.01263 0.00000 0.00002 -0.00004 -0.00001 0.01262 D48 -3.11475 0.00000 0.00003 -0.00006 -0.00003 -3.11478 D49 3.13110 0.00000 0.00001 -0.00002 -0.00001 3.13109 D50 -0.00514 0.00000 0.00002 -0.00003 -0.00001 -0.00516 D51 -0.01092 0.00000 -0.00003 0.00006 0.00003 -0.01089 D52 3.13603 0.00000 -0.00002 0.00004 0.00003 3.13605 D53 -0.00625 0.00000 -0.00001 -0.00001 -0.00002 -0.00627 D54 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D55 3.12120 0.00000 -0.00002 0.00001 0.00000 3.12120 D56 -0.01238 0.00000 -0.00001 0.00002 0.00001 -0.01237 D57 -0.00226 0.00000 0.00000 0.00003 0.00003 -0.00223 D58 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13757 D59 3.13129 0.00000 -0.00001 0.00003 0.00002 3.13130 D60 -0.00404 0.00000 0.00000 0.00001 0.00001 -0.00403 D61 0.00399 0.00000 0.00000 -0.00001 -0.00002 0.00398 D62 -3.13699 0.00000 0.00000 -0.00003 -0.00002 -3.13702 D63 3.13931 0.00000 -0.00001 0.00000 0.00000 3.13931 D64 -0.00167 0.00000 0.00000 -0.00001 -0.00001 -0.00169 D65 0.00276 0.00000 0.00002 -0.00004 -0.00002 0.00274 D66 3.13896 0.00000 0.00001 -0.00002 -0.00001 3.13895 D67 -3.13943 0.00000 0.00001 -0.00002 -0.00001 -3.13944 D68 -0.00323 0.00000 0.00000 -0.00001 0.00000 -0.00324 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.085416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.409 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4657 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3509 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4587 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0902 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3508 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0902 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4656 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.409 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4075 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0876 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7517 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1608 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3008 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7148 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9838 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7973 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8662 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3365 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9374 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7742 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2837 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4468 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5835 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9681 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4261 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3309 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.242 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3006 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.088 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6017 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.7784 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.3026 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.697 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.7713 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.7188 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.2833 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.2738 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.604 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1114 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3454 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8548 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7998 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9271 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7788 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2891 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4546 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5767 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9671 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4236 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2396 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3359 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.084 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1641 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7519 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3071 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9826 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1442 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8662 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8924 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1704 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2357 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8771 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7275 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0862 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6224 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4196 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6536 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3044 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7382 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.466 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3058 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.4899 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.634 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.1942 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.4106 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.7613 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3797 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.925 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8284 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7169 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1191 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7607 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4244 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2172 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.9502 -DE/DX = 0.0008 ! ! D30 D(3,10,11,27) 5.7061 -DE/DX = -0.0008 ! ! D31 D(28,10,11,12) 1.2474 -DE/DX = 0.0008 ! ! D32 D(28,10,11,27) -173.0963 -DE/DX = -0.0008 ! ! D33 D(10,11,12,13) 43.2001 -DE/DX = -0.0033 ! ! D34 D(10,11,12,26) -142.3319 -DE/DX = -0.0017 ! ! D35 D(27,11,12,13) -142.2733 -DE/DX = -0.0017 ! ! D36 D(27,11,12,26) 32.1947 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -180.0 -DE/DX = 0.0008 ! ! D38 D(11,12,13,25) 1.2591 -DE/DX = 0.0008 ! ! D39 D(26,12,13,14) 5.7146 -DE/DX = -0.0008 ! ! D40 D(26,12,13,25) -173.0263 -DE/DX = -0.0008 ! ! D41 D(12,13,14,15) 9.9203 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.1054 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.3119 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 8.6623 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.3017 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.5125 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7238 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.462 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3986 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2946 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6258 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.681 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3582 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8993 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8316 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7095 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1297 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7706 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4096 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2313 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2288 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7366 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8694 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.096 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1581 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8491 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8764 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01411459 RMS(Int)= 0.00369241 Iteration 2 RMS(Cart)= 0.00014379 RMS(Int)= 0.00369203 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369203 Iteration 1 RMS(Cart)= 0.00720946 RMS(Int)= 0.00187320 Iteration 2 RMS(Cart)= 0.00366979 RMS(Int)= 0.00209410 Iteration 3 RMS(Cart)= 0.00186430 RMS(Int)= 0.00234528 Iteration 4 RMS(Cart)= 0.00094612 RMS(Int)= 0.00249766 Iteration 5 RMS(Cart)= 0.00047990 RMS(Int)= 0.00258007 Iteration 6 RMS(Cart)= 0.00024335 RMS(Int)= 0.00262304 Iteration 7 RMS(Cart)= 0.00012339 RMS(Int)= 0.00264511 Iteration 8 RMS(Cart)= 0.00006256 RMS(Int)= 0.00265637 Iteration 9 RMS(Cart)= 0.00003171 RMS(Int)= 0.00266210 Iteration 10 RMS(Cart)= 0.00001608 RMS(Int)= 0.00266500 Iteration 11 RMS(Cart)= 0.00000815 RMS(Int)= 0.00266648 Iteration 12 RMS(Cart)= 0.00000413 RMS(Int)= 0.00266723 Iteration 13 RMS(Cart)= 0.00000209 RMS(Int)= 0.00266761 Iteration 14 RMS(Cart)= 0.00000106 RMS(Int)= 0.00266780 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.00266790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159482 0.650297 0.003134 2 6 0 0.190378 0.732815 1.393794 3 6 0 1.221217 0.130635 2.139317 4 6 0 2.217873 -0.572478 1.433913 5 6 0 2.189169 -0.653295 0.045291 6 6 0 1.161060 -0.041749 -0.679037 7 1 0 1.139779 -0.110265 -1.763256 8 1 0 2.968685 -1.202539 -0.476513 9 1 0 3.014564 -1.070652 1.978726 10 6 0 1.208162 0.261695 3.599084 11 6 0 2.187458 -0.088481 4.461204 12 6 0 2.121633 0.083962 5.908166 13 6 0 1.065171 -0.259617 6.676714 14 6 0 0.946147 -0.128958 8.131665 15 6 0 1.873836 0.575402 8.924478 16 6 0 1.719388 0.655461 10.304886 17 6 0 0.631194 0.041597 10.933143 18 6 0 -0.303308 -0.651905 10.162959 19 6 0 -0.146733 -0.733363 8.780770 20 1 0 -0.877475 -1.277573 8.186607 21 1 0 -1.155925 -1.129898 10.638290 22 1 0 0.511958 0.109493 12.011032 23 1 0 2.447398 1.206046 10.895185 24 1 0 2.715659 1.075368 8.454055 25 1 0 0.202147 -0.702618 6.179995 26 1 0 3.044882 0.407260 6.389468 27 1 0 3.148645 -0.418897 4.066838 28 1 0 0.306091 0.710302 4.014702 29 1 0 -0.592220 1.275634 1.919219 30 1 0 -0.647637 1.126320 -0.547627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.441435 1.407499 0.000000 4 C 2.789136 2.411666 1.409001 0.000000 5 C 2.412625 2.781174 2.436477 1.391267 0.000000 6 C 1.395508 2.416362 2.824262 2.421381 1.398445 7 H 2.158604 3.402810 3.910849 3.405557 2.160311 8 H 3.399219 3.868157 3.416660 2.147190 1.087012 9 H 3.875064 3.401568 2.164480 1.086147 2.143276 10 C 3.765846 2.474094 1.465697 2.530480 3.798556 11 C 4.953066 3.751247 2.524439 3.065888 4.451887 12 C 6.248214 4.952808 3.875197 4.523176 5.909434 13 C 6.795947 5.446047 4.556822 5.377134 6.737516 14 C 8.203603 6.834672 6.004273 6.831829 8.198138 15 C 9.084877 7.718161 6.830969 7.585813 8.969341 16 C 10.419185 9.041648 8.197568 8.969419 10.353396 17 C 10.957103 9.574511 8.814047 9.650389 11.020684 18 C 10.253387 8.891537 8.204595 9.086193 10.420156 19 C 8.891298 7.538616 6.835692 7.719686 9.042756 20 H 8.471197 7.164096 6.554180 7.461716 8.722101 21 H 10.863054 9.525909 8.914724 9.819053 11.118832 22 H 12.025236 10.640379 9.897184 10.735487 12.106768 23 H 11.143616 9.777244 8.906472 9.629719 11.011086 24 H 8.839275 7.506108 6.557575 7.228110 8.600742 25 H 6.323434 4.996832 4.249694 5.158041 6.448665 26 H 7.012122 5.762893 4.633148 5.118726 6.488882 27 H 5.156739 4.150054 2.780702 2.796823 4.141059 28 H 4.014695 2.623558 2.165766 3.458455 4.600174 29 H 2.151159 1.087743 2.155927 3.398185 3.868915 30 H 1.086912 2.150868 3.421064 3.876024 3.400890 6 7 8 9 10 6 C 0.000000 7 H 1.086590 0.000000 8 H 2.157767 2.488708 0.000000 9 H 3.399680 4.294134 2.459207 0.000000 10 C 4.289128 5.375661 4.674818 2.768357 0.000000 11 C 5.241923 6.312052 5.121766 2.794899 1.350887 12 C 6.658059 7.736438 6.567855 4.191773 2.489554 13 C 7.359602 8.441622 7.461979 5.150632 3.124743 14 C 8.813755 9.896833 8.907524 6.559253 4.556923 15 C 9.649685 10.734833 9.630078 7.228709 5.375998 16 C 11.020181 12.106293 11.011425 8.601272 6.736778 17 C 11.624562 12.707489 11.712899 9.332692 7.360010 18 C 10.957443 12.025410 11.144843 8.841114 6.797327 19 C 9.574790 10.640482 9.778714 7.508353 5.447545 20 H 9.180551 10.219183 9.478830 7.329977 5.269211 21 H 11.603206 12.653390 11.855655 9.611688 7.554857 22 H 12.707559 13.790339 12.794363 10.406870 8.442080 23 H 11.712142 12.793697 11.635658 9.219993 7.460602 24 H 9.331565 10.405891 9.219975 6.828223 5.148335 25 H 6.957197 8.020305 7.225840 5.069103 2.933099 26 H 7.328994 8.388335 7.052585 4.651859 3.343796 27 H 5.159076 6.174204 4.613949 2.191569 2.108904 28 H 4.829880 5.895182 5.560521 3.827901 1.089825 29 H 3.400063 4.298973 4.955898 4.303195 2.662967 30 H 2.157091 2.490332 4.301910 4.961941 4.624585 11 12 13 14 15 11 C 0.000000 12 C 1.458688 0.000000 13 C 2.489438 1.350861 0.000000 14 C 3.874891 2.524094 1.465647 0.000000 15 C 4.523264 3.066114 2.530541 1.409000 0.000000 16 C 5.909413 4.451916 3.798551 2.436411 1.391326 17 C 6.657693 5.241526 4.289085 2.824281 2.421537 18 C 6.247510 4.952283 3.765704 2.441468 2.789279 19 C 4.952068 3.750381 2.473903 1.407491 2.411684 20 H 4.968539 4.004961 2.662683 2.155906 3.398188 21 H 7.100645 5.881320 4.624364 3.421076 3.876165 22 H 7.736045 6.311630 5.375614 3.910865 3.405671 23 H 6.568065 5.122065 4.674849 3.416582 2.147177 24 H 4.192422 2.795944 2.768616 2.164603 1.086246 25 H 2.696826 2.092135 1.089858 2.166019 3.458333 26 H 2.167749 1.090212 2.108670 2.779832 2.797480 27 H 1.090220 2.167512 3.343305 4.632265 5.119613 28 H 2.092119 2.696980 2.933131 4.250107 5.155766 29 H 4.006134 4.969585 5.266660 6.552399 7.459585 30 H 5.882338 7.101594 7.552857 8.913248 9.817440 16 17 18 19 20 16 C 0.000000 17 C 1.398464 0.000000 18 C 2.412602 1.395501 0.000000 19 C 2.781037 2.416287 1.393412 0.000000 20 H 3.868775 3.399963 2.151069 1.087740 0.000000 21 H 3.400895 2.157112 1.086910 2.150835 2.471861 22 H 2.160301 1.086587 2.158647 3.402774 4.298919 23 H 1.087013 2.157772 3.399194 3.868019 4.955758 24 H 2.143468 3.399934 3.875305 3.401696 4.303309 25 H 4.600121 4.830150 4.015228 2.624251 2.350031 26 H 4.141139 5.157963 5.154749 4.147981 4.631765 27 H 6.489242 7.327739 7.009491 5.760170 5.824042 28 H 6.447234 6.958281 6.326771 5.000462 4.770457 29 H 8.720525 9.179891 8.471016 7.163477 6.773506 30 H 11.117624 11.602591 10.862657 9.525142 9.061919 21 22 23 24 25 21 H 0.000000 22 H 2.490451 0.000000 23 H 4.301926 2.488668 0.000000 24 H 4.962182 4.294333 2.459300 0.000000 25 H 4.680098 5.895464 5.560321 3.827574 0.000000 26 H 6.169451 6.173034 4.614816 2.194829 3.058897 27 H 7.887892 8.386985 7.053971 4.654887 3.637002 28 H 7.028211 8.021511 7.223019 5.064301 2.587594 29 H 9.062370 10.218795 9.476924 7.327090 4.764317 30 H 11.422505 12.653004 11.854263 9.609612 7.023394 26 27 28 29 30 26 H 0.000000 27 H 2.467369 0.000000 28 H 3.637626 3.059073 0.000000 29 H 5.828011 4.634412 2.348960 0.000000 30 H 7.891453 6.171932 4.679479 2.471983 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062799 0.1512432 0.1465292 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6662396236 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001223 0.002454 -0.000053 Rot= 1.000000 -0.000127 0.000000 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109607430 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030263 0.000009940 -0.000029948 2 6 0.000041343 -0.000010524 0.000065862 3 6 -0.000048914 -0.000110261 -0.000196107 4 6 -0.000021935 0.000031144 0.000045769 5 6 -0.000019282 0.000007865 -0.000037803 6 6 0.000013532 -0.000010644 0.000023471 7 1 0.000001588 -0.000003263 0.000000275 8 1 -0.000010174 0.000004812 0.000002337 9 1 -0.000013660 -0.000012406 0.000012990 10 6 -0.001532029 -0.003383577 0.000641757 11 6 0.001713435 0.008627656 -0.001482762 12 6 0.001496103 -0.008641530 0.001623671 13 6 -0.001440736 0.003396883 -0.000784327 14 6 -0.000056403 0.000124821 0.000195514 15 6 -0.000019523 -0.000036933 -0.000046468 16 6 -0.000015419 -0.000008527 0.000034888 17 6 -0.000003113 -0.000006619 -0.000027872 18 6 0.000026475 -0.000001613 0.000033354 19 6 0.000038516 0.000013586 -0.000057926 20 1 0.000002043 0.000018152 0.000000123 21 1 0.000008926 0.000008917 -0.000003144 22 1 -0.000003161 0.000003103 0.000000376 23 1 -0.000011515 -0.000007526 -0.000001159 24 1 -0.000016784 0.000011520 -0.000017378 25 1 -0.000053120 0.000184683 -0.000070540 26 1 -0.000014530 0.000686639 -0.000189511 27 1 -0.000039900 -0.000689284 0.000190227 28 1 -0.000071990 -0.000183878 0.000072838 29 1 0.000007251 -0.000015846 -0.000001843 30 1 0.000012714 -0.000007291 0.000003337 ------------------------------------------------------------------- Cartesian Forces: Max 0.008641530 RMS 0.001448392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004300109 RMS 0.000513072 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00207 0.00224 0.01411 0.01799 0.01813 Eigenvalues --- 0.01969 0.02005 0.02049 0.02063 0.02067 Eigenvalues --- 0.02087 0.02100 0.02124 0.02126 0.02132 Eigenvalues --- 0.02146 0.02152 0.02165 0.02167 0.02172 Eigenvalues --- 0.02223 0.02324 0.02475 0.02563 0.02718 Eigenvalues --- 0.02831 0.12835 0.14432 0.15725 0.15821 Eigenvalues --- 0.15943 0.15977 0.15996 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16028 0.16059 0.16154 Eigenvalues --- 0.18885 0.21059 0.21835 0.21925 0.22000 Eigenvalues --- 0.22022 0.22492 0.22727 0.23106 0.23723 Eigenvalues --- 0.26863 0.27368 0.34007 0.34791 0.34865 Eigenvalues --- 0.35001 0.35071 0.35072 0.35149 0.35163 Eigenvalues --- 0.35170 0.35177 0.35183 0.35217 0.35225 Eigenvalues --- 0.35369 0.35585 0.37233 0.39102 0.41233 Eigenvalues --- 0.41393 0.42005 0.42197 0.43930 0.44869 Eigenvalues --- 0.45144 0.45304 0.45772 0.46377 0.47046 Eigenvalues --- 0.47097 0.54553 0.554561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.22540539D-05 EMin= 2.06911789D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01162007 RMS(Int)= 0.00004527 Iteration 2 RMS(Cart)= 0.00013871 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001142 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00002 0.00000 0.00008 0.00008 2.63332 R2 2.63713 -0.00002 0.00000 -0.00003 -0.00003 2.63709 R3 2.05397 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R4 2.65979 -0.00008 0.00000 -0.00036 -0.00036 2.65943 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66263 -0.00006 0.00000 -0.00033 -0.00033 2.66230 R7 2.76977 0.00012 0.00000 0.00083 0.00083 2.77060 R8 2.62911 0.00002 0.00000 0.00010 0.00010 2.62921 R9 2.05252 0.00000 0.00000 0.00004 0.00004 2.05256 R10 2.64268 -0.00004 0.00000 -0.00011 -0.00011 2.64257 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05336 0.00000 0.00000 0.00002 0.00002 2.05337 R13 2.55281 -0.00016 0.00000 -0.00109 -0.00109 2.55171 R14 2.05947 0.00001 0.00000 0.00000 0.00000 2.05947 R15 2.75652 0.00018 0.00000 0.00194 0.00194 2.75846 R16 2.06022 0.00010 0.00000 0.00042 0.00042 2.06064 R17 2.55276 -0.00017 0.00000 -0.00100 -0.00100 2.55175 R18 2.06020 0.00011 0.00000 0.00038 0.00038 2.06059 R19 2.76967 0.00012 0.00000 0.00088 0.00088 2.77055 R20 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 R21 2.66262 -0.00006 0.00000 -0.00026 -0.00026 2.66237 R22 2.65977 -0.00007 0.00000 -0.00040 -0.00040 2.65938 R23 2.62923 0.00002 0.00000 0.00010 0.00010 2.62933 R24 2.05271 0.00000 0.00000 -0.00001 -0.00001 2.05269 R25 2.64271 -0.00003 0.00000 -0.00008 -0.00008 2.64264 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63711 -0.00003 0.00000 -0.00009 -0.00009 2.63702 R28 2.05335 0.00000 0.00000 0.00002 0.00002 2.05337 R29 2.63317 0.00001 0.00000 0.00013 0.00013 2.63330 R30 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05393 R31 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.09591 0.00000 0.00000 -0.00004 -0.00004 2.09586 A2 2.09006 0.00000 0.00000 0.00004 0.00004 2.09010 A3 2.09722 -0.00001 0.00000 0.00000 0.00000 2.09722 A4 2.11709 -0.00001 0.00000 -0.00018 -0.00018 2.11690 A5 2.08941 0.00001 0.00000 0.00009 0.00009 2.08949 A6 2.07668 0.00000 0.00000 0.00010 0.00010 2.07678 A7 2.05598 0.00002 0.00000 0.00036 0.00036 2.05635 A8 2.07460 0.00002 0.00000 0.00013 0.00013 2.07472 A9 2.15261 -0.00004 0.00000 -0.00049 -0.00049 2.15212 A10 2.11073 0.00000 0.00000 -0.00015 -0.00015 2.11059 A11 2.09047 -0.00001 0.00000 -0.00011 -0.00011 2.09036 A12 2.08190 0.00001 0.00000 0.00026 0.00026 2.08215 A13 2.10219 -0.00001 0.00000 -0.00008 -0.00008 2.10211 A14 2.08711 0.00001 0.00000 0.00005 0.00005 2.08716 A15 2.09386 0.00000 0.00000 0.00003 0.00003 2.09389 A16 2.08440 -0.00001 0.00000 0.00009 0.00009 2.08449 A17 2.10016 0.00000 0.00000 -0.00007 -0.00007 2.10009 A18 2.09861 0.00000 0.00000 -0.00003 -0.00003 2.09858 A19 2.22178 -0.00005 0.00000 -0.00027 -0.00027 2.22151 A20 2.00865 0.00008 0.00000 0.00072 0.00072 2.00937 A21 2.05258 -0.00003 0.00000 -0.00041 -0.00041 2.05217 A22 2.17694 -0.00010 0.00000 -0.00118 -0.00123 2.17570 A23 2.07927 0.00052 0.00000 0.00343 0.00338 2.08264 A24 2.02021 -0.00017 0.00000 -0.00013 -0.00018 2.02003 A25 2.17680 -0.00011 0.00000 -0.00140 -0.00145 2.17534 A26 2.02058 -0.00017 0.00000 -0.00021 -0.00026 2.02032 A27 2.07893 0.00053 0.00000 0.00370 0.00364 2.08258 A28 2.22134 -0.00001 0.00000 0.00020 0.00020 2.22154 A29 2.05260 -0.00005 0.00000 -0.00070 -0.00070 2.05189 A30 2.00906 0.00006 0.00000 0.00054 0.00054 2.00960 A31 2.15276 -0.00002 0.00000 -0.00025 -0.00025 2.15251 A32 2.07440 0.00000 0.00000 -0.00004 -0.00004 2.07436 A33 2.05602 0.00002 0.00000 0.00029 0.00029 2.05631 A34 2.11057 0.00000 0.00000 -0.00007 -0.00007 2.11049 A35 2.09054 -0.00002 0.00000 -0.00018 -0.00018 2.09036 A36 2.08199 0.00002 0.00000 0.00025 0.00025 2.08224 A37 2.10232 -0.00001 0.00000 -0.00012 -0.00012 2.10219 A38 2.08700 0.00001 0.00000 0.00014 0.00014 2.08714 A39 2.09384 0.00000 0.00000 -0.00002 -0.00002 2.09382 A40 2.08436 0.00000 0.00000 0.00007 0.00007 2.08443 A41 2.09857 0.00000 0.00000 -0.00004 -0.00004 2.09853 A42 2.10024 0.00000 0.00000 -0.00004 -0.00004 2.10021 A43 2.09585 0.00000 0.00000 0.00001 0.00001 2.09586 A44 2.09727 0.00000 0.00000 -0.00005 -0.00005 2.09723 A45 2.09006 0.00000 0.00000 0.00004 0.00004 2.09010 A46 2.11719 -0.00001 0.00000 -0.00018 -0.00018 2.11702 A47 2.07666 0.00000 0.00000 0.00009 0.00009 2.07675 A48 2.08932 0.00001 0.00000 0.00009 0.00009 2.08941 D1 0.00250 0.00001 0.00000 0.00005 0.00005 0.00255 D2 3.13925 0.00001 0.00000 0.00008 0.00008 3.13932 D3 -3.13971 0.00000 0.00000 0.00007 0.00007 -3.13964 D4 -0.00296 0.00000 0.00000 0.00010 0.00010 -0.00286 D5 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D6 3.13946 -0.00001 0.00000 -0.00002 -0.00002 3.13944 D7 -3.13685 0.00000 0.00000 -0.00002 -0.00002 -3.13686 D8 -0.00151 0.00000 0.00000 -0.00004 -0.00004 -0.00156 D9 -0.01086 -0.00001 0.00000 -0.00014 -0.00014 -0.01100 D10 3.13146 -0.00001 0.00000 -0.00030 -0.00030 3.13117 D11 3.13554 0.00000 0.00000 -0.00017 -0.00017 3.13537 D12 -0.00532 -0.00001 0.00000 -0.00032 -0.00032 -0.00565 D13 0.01290 0.00000 0.00000 0.00018 0.00018 0.01308 D14 -3.11482 0.00001 0.00000 0.00025 0.00025 -3.11456 D15 -3.12945 0.00001 0.00000 0.00034 0.00034 -3.12911 D16 0.02601 0.00002 0.00000 0.00042 0.00042 0.02643 D17 -2.97785 -0.00004 0.00000 0.00474 0.00474 -2.97311 D18 0.14324 0.00009 0.00000 0.00715 0.00715 0.15039 D19 0.16452 -0.00005 0.00000 0.00458 0.00458 0.16909 D20 -2.99758 0.00008 0.00000 0.00698 0.00698 -2.99060 D21 -0.00665 0.00000 0.00000 -0.00012 -0.00012 -0.00678 D22 -3.14030 0.00000 0.00000 -0.00003 -0.00003 -3.14033 D23 3.12114 0.00000 0.00000 -0.00020 -0.00020 3.12093 D24 -0.01251 0.00000 0.00000 -0.00011 -0.00011 -0.01262 D25 -0.00207 0.00000 0.00000 0.00003 0.00003 -0.00204 D26 -3.13741 0.00000 0.00000 0.00006 0.00006 -3.13735 D27 3.13155 0.00000 0.00000 -0.00006 -0.00006 3.13149 D28 -0.00379 0.00000 0.00000 -0.00004 -0.00004 -0.00382 D29 3.12662 0.00125 0.00000 0.00950 0.00952 3.13614 D30 0.11539 -0.00119 0.00000 -0.01089 -0.01091 0.10448 D31 0.00598 0.00112 0.00000 0.00703 0.00705 0.01303 D32 -3.00525 -0.00132 0.00000 -0.01336 -0.01337 -3.01863 D33 0.81681 -0.00430 0.00000 0.00000 0.00000 0.81682 D34 -2.45220 -0.00189 0.00000 0.01954 0.01953 -2.43267 D35 -2.45118 -0.00188 0.00000 0.02002 0.02001 -2.43117 D36 0.56299 0.00052 0.00000 0.03955 0.03954 0.60253 D37 3.12576 0.00123 0.00000 0.00820 0.00822 3.13398 D38 0.00616 0.00111 0.00000 0.00601 0.00602 0.01218 D39 0.11553 -0.00120 0.00000 -0.01166 -0.01167 0.10386 D40 -3.00407 -0.00132 0.00000 -0.01385 -0.01387 -3.01794 D41 0.17314 -0.00005 0.00000 -0.00023 -0.00023 0.17291 D42 -2.96886 -0.00004 0.00000 0.00095 0.00095 -2.96791 D43 -2.98997 0.00007 0.00000 0.00190 0.00190 -2.98807 D44 0.15122 0.00008 0.00000 0.00308 0.00308 0.15430 D45 -3.12938 0.00002 0.00000 0.00093 0.00093 -3.12844 D46 0.02641 0.00002 0.00000 0.00084 0.00084 0.02725 D47 0.01262 0.00000 0.00000 -0.00024 -0.00024 0.01238 D48 -3.11478 0.00001 0.00000 -0.00034 -0.00034 -3.11511 D49 3.13109 -0.00002 0.00000 -0.00083 -0.00083 3.13026 D50 -0.00516 -0.00002 0.00000 -0.00086 -0.00086 -0.00602 D51 -0.01089 -0.00001 0.00000 0.00029 0.00029 -0.01060 D52 3.13605 0.00000 0.00000 0.00026 0.00026 3.13631 D53 -0.00627 0.00000 0.00000 0.00002 0.00002 -0.00625 D54 -3.13984 0.00000 0.00000 0.00006 0.00006 -3.13977 D55 3.12120 0.00000 0.00000 0.00012 0.00012 3.12131 D56 -0.01237 0.00000 0.00000 0.00016 0.00016 -0.01222 D57 -0.00223 0.00000 0.00000 0.00016 0.00016 -0.00208 D58 -3.13757 0.00000 0.00000 0.00005 0.00005 -3.13752 D59 3.13130 0.00000 0.00000 0.00012 0.00012 3.13142 D60 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00402 D61 0.00398 0.00000 0.00000 -0.00011 -0.00011 0.00387 D62 -3.13702 0.00000 0.00000 -0.00016 -0.00016 -3.13718 D63 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D64 -0.00169 0.00000 0.00000 -0.00005 -0.00005 -0.00174 D65 0.00274 0.00001 0.00000 -0.00012 -0.00012 0.00262 D66 3.13895 0.00000 0.00000 -0.00009 -0.00009 3.13886 D67 -3.13944 0.00000 0.00000 -0.00006 -0.00006 -3.13951 D68 -0.00324 0.00000 0.00000 -0.00003 -0.00003 -0.00327 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.036332 0.001800 NO RMS Displacement 0.011693 0.001200 NO Predicted change in Energy=-2.633142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160412 0.657122 0.007129 2 6 0 0.195723 0.743220 1.397511 3 6 0 1.223213 0.134125 2.141676 4 6 0 2.211718 -0.579729 1.435935 5 6 0 2.178684 -0.664129 0.047570 6 6 0 1.154080 -0.045585 -0.675675 7 1 0 1.129293 -0.116918 -1.759646 8 1 0 2.951907 -1.221673 -0.474750 9 1 0 3.005232 -1.083437 1.980336 10 6 0 1.215767 0.269446 3.601537 11 6 0 2.196363 -0.082333 4.460615 12 6 0 2.130329 0.084809 5.909223 13 6 0 1.074101 -0.264143 6.674734 14 6 0 0.949050 -0.131177 8.129438 15 6 0 1.869366 0.580977 8.923637 16 6 0 1.710341 0.662126 10.303517 17 6 0 0.624712 0.041472 10.929444 18 6 0 -0.302414 -0.660020 10.157674 19 6 0 -0.141164 -0.742575 8.776019 20 1 0 -0.866070 -1.293083 8.180537 21 1 0 -1.152877 -1.143453 10.631317 22 1 0 0.501767 0.110213 12.006873 23 1 0 2.432583 1.218818 10.895146 24 1 0 2.708936 1.086007 8.454612 25 1 0 0.215304 -0.712120 6.175198 26 1 0 3.047932 0.426486 6.389084 27 1 0 3.152642 -0.428173 4.066931 28 1 0 0.316335 0.720792 4.019897 29 1 0 -0.580673 1.294254 1.923551 30 1 0 -0.643914 1.138681 -0.542869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393492 0.000000 3 C 2.441181 1.407308 0.000000 4 C 2.789112 2.411619 1.408829 0.000000 5 C 2.412625 2.781206 2.436270 1.391320 0.000000 6 C 1.395490 2.416352 2.823923 2.421323 1.398389 7 H 2.158555 3.402797 3.910519 3.405521 2.160252 8 H 3.399194 3.868166 3.416468 2.147251 1.086990 9 H 3.875060 3.401427 2.164274 1.086167 2.143499 10 C 3.766143 2.474406 1.466138 2.530385 3.798612 11 C 4.952315 3.750560 2.524153 3.065343 4.451265 12 C 6.248426 4.952954 3.875526 4.523112 5.909503 13 C 6.792681 5.443842 4.552962 5.370175 6.730483 14 C 8.198492 6.830148 5.999904 6.826310 8.192230 15 C 9.079121 7.711678 6.827312 7.584861 8.968307 16 C 10.412392 9.034245 8.193395 8.968143 10.351944 17 C 10.949501 9.567353 8.808613 9.645268 11.014894 18 C 10.246104 8.885814 8.198441 9.077227 10.410095 19 C 8.885017 7.534153 6.829688 7.709695 9.031814 20 H 8.465316 7.161242 6.547509 7.447907 8.706967 21 H 10.855421 9.520580 8.907975 9.807820 11.106068 22 H 12.017050 10.632636 9.891571 10.730549 12.101099 23 H 11.136749 9.769075 8.902942 9.631211 11.012714 24 H 8.833962 7.499095 6.554893 7.230749 8.603633 25 H 6.318458 4.994466 4.242795 5.144298 6.434671 26 H 7.008588 5.757710 4.632013 5.123027 6.493060 27 H 5.158807 4.152269 2.783070 2.798293 4.142406 28 H 4.016301 2.625254 2.166638 3.458423 4.600622 29 H 2.151236 1.087725 2.155802 3.398092 3.868929 30 H 1.086894 2.150919 3.420830 3.875982 3.400853 6 7 8 9 10 6 C 0.000000 7 H 1.086599 0.000000 8 H 2.157715 2.488647 0.000000 9 H 3.399749 4.294272 2.459552 0.000000 10 C 4.289241 5.375782 4.674797 2.767809 0.000000 11 C 5.241104 6.311218 5.121207 2.794327 1.350308 12 C 6.658148 7.736557 6.567876 4.191230 2.489162 13 C 7.354092 8.435845 7.453733 5.141778 3.122391 14 C 8.807915 9.890737 8.901273 6.553331 4.553408 15 C 9.646294 10.731603 9.630738 7.229792 5.371126 16 C 11.016030 12.102249 11.011867 8.602271 6.731667 17 C 11.617512 12.700107 11.707562 9.328389 7.355239 18 C 10.948075 12.015293 11.133485 8.831119 6.793506 19 C 9.565457 10.630416 9.765927 7.496486 5.444328 20 H 9.168956 10.206473 9.460235 7.312553 5.267142 21 H 11.592041 12.641125 11.840611 9.598591 7.551461 22 H 12.700268 13.782686 12.789371 10.403057 8.437111 23 H 11.709704 12.791658 11.640456 9.225083 7.455111 24 H 9.330606 10.405449 9.225938 6.834511 5.142827 25 H 6.946943 8.009456 7.209052 5.051578 2.930551 26 H 7.329416 8.389175 7.059593 4.660338 3.339447 27 H 5.160710 6.175744 4.614845 2.192026 2.110627 28 H 4.830894 5.896251 5.560688 3.826907 1.089824 29 H 3.400074 4.298991 4.955890 4.302947 2.663281 30 H 2.157059 2.490249 4.301841 4.961919 4.624942 11 12 13 14 15 11 C 0.000000 12 C 1.459713 0.000000 13 C 2.488946 1.350330 0.000000 14 C 3.875363 2.524168 1.466111 0.000000 15 C 4.523878 3.066101 2.530660 1.408864 0.000000 16 C 5.910156 4.451910 3.798795 2.436290 1.391381 17 C 6.658166 5.241315 4.289279 2.824011 2.421465 18 C 6.247728 4.952004 3.765951 2.441225 2.789185 19 C 4.952037 3.750035 2.474099 1.407281 2.411600 20 H 4.968122 4.004480 2.662785 2.155759 3.398075 21 H 7.100771 5.881006 4.624626 3.420847 3.876053 22 H 7.736585 6.311434 5.375818 3.910605 3.405627 23 H 6.569017 5.122184 4.675096 3.416503 2.147301 24 H 4.192823 2.795745 2.768313 2.164364 1.086239 25 H 2.694628 2.091210 1.089841 2.166780 3.458604 26 H 2.168654 1.090415 2.110585 2.783006 2.799436 27 H 1.090441 2.168482 3.338844 4.631198 5.123746 28 H 2.091350 2.695292 2.931291 4.244350 5.145690 29 H 4.005448 4.969695 5.266936 6.548660 7.450682 30 H 5.881573 7.101870 7.550714 8.908366 9.810319 16 17 18 19 20 16 C 0.000000 17 C 1.398423 0.000000 18 C 2.412576 1.395451 0.000000 19 C 2.781098 2.416307 1.393481 0.000000 20 H 3.868821 3.399994 2.151173 1.087725 0.000000 21 H 3.400821 2.157023 1.086891 2.150906 2.472037 22 H 2.160251 1.086597 2.158588 3.402797 4.298961 23 H 1.086998 2.157711 3.399133 3.868066 4.955790 24 H 2.143668 3.399976 3.875211 3.401482 4.303005 25 H 4.600729 4.830981 4.016325 2.625313 2.351228 26 H 4.143363 5.160921 5.158254 4.151444 4.635259 27 H 6.493380 7.328376 7.006306 5.755304 5.815486 28 H 6.436659 6.949706 6.321535 4.997144 4.771237 29 H 8.710463 9.172161 8.467432 7.162273 6.776847 30 H 11.109173 11.594277 10.856039 9.520166 9.058734 21 22 23 24 25 21 H 0.000000 22 H 2.490318 0.000000 23 H 4.301796 2.488572 0.000000 24 H 4.962069 4.294453 2.459719 0.000000 25 H 4.681342 5.896333 5.560824 3.827165 0.000000 26 H 6.173171 6.175965 4.616388 2.194606 3.060384 27 H 7.882911 8.388068 7.060849 4.662764 3.626758 28 H 7.024590 8.012427 7.210797 5.052190 2.590129 29 H 9.060631 10.210143 9.464403 7.315713 4.768188 30 H 11.416200 12.643828 11.844807 9.602034 7.021121 26 27 28 29 30 26 H 0.000000 27 H 2.476651 0.000000 28 H 3.627848 3.060550 0.000000 29 H 5.819002 4.636644 2.351202 0.000000 30 H 7.885996 6.174069 4.681404 2.472131 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2985383 0.1513773 0.1467475 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7814509564 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000491 0.001011 0.000090 Rot= 1.000000 -0.000052 -0.000011 -0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109634063 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018597 0.000006116 -0.000009923 2 6 -0.000009475 -0.000013772 -0.000002770 3 6 -0.000004147 0.000013137 0.000013358 4 6 0.000013017 0.000020609 -0.000014589 5 6 -0.000003134 -0.000013050 -0.000001298 6 6 0.000002865 0.000003409 -0.000009858 7 1 0.000003720 -0.000002473 0.000002531 8 1 -0.000002356 -0.000006605 -0.000005186 9 1 -0.000013230 -0.000001314 -0.000007848 10 6 -0.001561932 -0.003394830 0.000326131 11 6 0.001584373 0.006994556 -0.000763911 12 6 0.001455182 -0.007023644 0.000928512 13 6 -0.001477978 0.003419533 -0.000487364 14 6 0.000064209 -0.000026446 -0.000005836 15 6 -0.000018713 -0.000010813 -0.000001364 16 6 -0.000010978 0.000017136 -0.000015697 17 6 -0.000006198 -0.000013797 0.000005057 18 6 -0.000003554 -0.000003025 -0.000000610 19 6 -0.000027007 0.000015973 0.000025698 20 1 -0.000001651 0.000006625 0.000001042 21 1 -0.000004549 0.000002526 -0.000001147 22 1 -0.000000754 -0.000001377 -0.000003471 23 1 -0.000000199 -0.000001108 -0.000003943 24 1 0.000006627 0.000011295 0.000003325 25 1 -0.000000388 0.000014143 0.000001606 26 1 -0.000006626 0.000017739 0.000003104 27 1 -0.000010235 -0.000015285 0.000019818 28 1 0.000006406 -0.000010676 0.000007474 29 1 0.000006504 0.000000121 0.000000589 30 1 0.000001603 -0.000004705 -0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007023644 RMS 0.001213476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879487 RMS 0.000456151 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-05 DEPred=-2.63D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 9.4145D-01 1.7534D-01 Trust test= 1.01D+00 RLast= 5.84D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00223 0.01395 0.01801 0.01811 Eigenvalues --- 0.01968 0.02004 0.02046 0.02062 0.02067 Eigenvalues --- 0.02087 0.02100 0.02121 0.02125 0.02132 Eigenvalues --- 0.02146 0.02152 0.02165 0.02167 0.02172 Eigenvalues --- 0.02219 0.02339 0.02457 0.02563 0.02718 Eigenvalues --- 0.02831 0.12902 0.14437 0.15722 0.15823 Eigenvalues --- 0.15947 0.15980 0.15997 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16029 0.16059 0.16163 Eigenvalues --- 0.18855 0.21044 0.21830 0.21925 0.21999 Eigenvalues --- 0.22023 0.22487 0.22719 0.23105 0.23730 Eigenvalues --- 0.26865 0.27367 0.33986 0.34792 0.34862 Eigenvalues --- 0.35002 0.35071 0.35072 0.35150 0.35163 Eigenvalues --- 0.35171 0.35177 0.35184 0.35217 0.35225 Eigenvalues --- 0.35369 0.35588 0.37235 0.39101 0.41233 Eigenvalues --- 0.41399 0.42005 0.42197 0.43930 0.44872 Eigenvalues --- 0.45147 0.45303 0.45771 0.46377 0.47046 Eigenvalues --- 0.47098 0.54589 0.554561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.32655065D-07 EMin= 2.07234513D-03 Quartic linear search produced a step of 0.01843. Iteration 1 RMS(Cart)= 0.00073109 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 0.00002 0.00000 0.00005 0.00005 2.63337 R2 2.63709 -0.00001 0.00000 -0.00002 -0.00002 2.63707 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65943 0.00001 -0.00001 0.00002 0.00001 2.65944 R5 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 R6 2.66230 0.00002 -0.00001 0.00004 0.00004 2.66234 R7 2.77060 0.00004 0.00002 0.00008 0.00010 2.77070 R8 2.62921 0.00001 0.00000 0.00001 0.00001 2.62922 R9 2.05256 -0.00001 0.00000 -0.00004 -0.00004 2.05252 R10 2.64257 -0.00001 0.00000 -0.00001 -0.00002 2.64256 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.05337 0.00000 0.00000 -0.00001 -0.00001 2.05337 R13 2.55171 0.00006 -0.00002 0.00011 0.00009 2.55180 R14 2.05947 -0.00001 0.00000 -0.00002 -0.00002 2.05945 R15 2.75846 0.00004 0.00004 0.00012 0.00016 2.75862 R16 2.06064 -0.00001 0.00001 -0.00004 -0.00004 2.06060 R17 2.55175 -0.00001 -0.00002 -0.00002 -0.00004 2.55172 R18 2.06059 0.00000 0.00001 0.00000 0.00001 2.06059 R19 2.77055 0.00000 0.00002 0.00000 0.00002 2.77057 R20 2.05950 -0.00001 0.00000 -0.00002 -0.00002 2.05948 R21 2.66237 -0.00001 0.00000 -0.00005 -0.00005 2.66232 R22 2.65938 0.00003 -0.00001 0.00007 0.00007 2.65944 R23 2.62933 -0.00001 0.00000 -0.00001 0.00000 2.62933 R24 2.05269 0.00001 0.00000 0.00003 0.00003 2.05273 R25 2.64264 0.00001 0.00000 0.00002 0.00001 2.64265 R26 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63702 -0.00001 0.00000 -0.00001 -0.00001 2.63701 R28 2.05337 0.00000 0.00000 -0.00001 -0.00001 2.05336 R29 2.63330 -0.00001 0.00000 -0.00002 -0.00002 2.63328 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 A1 2.09586 0.00001 0.00000 0.00004 0.00004 2.09590 A2 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A3 2.09722 -0.00001 0.00000 -0.00004 -0.00004 2.09718 A4 2.11690 0.00001 0.00000 0.00003 0.00003 2.11693 A5 2.08949 0.00000 0.00000 0.00000 0.00000 2.08950 A6 2.07678 -0.00001 0.00000 -0.00003 -0.00003 2.07675 A7 2.05635 -0.00003 0.00001 -0.00011 -0.00010 2.05624 A8 2.07472 0.00002 0.00000 0.00005 0.00005 2.07478 A9 2.15212 0.00001 -0.00001 0.00006 0.00005 2.15217 A10 2.11059 0.00002 0.00000 0.00009 0.00009 2.11067 A11 2.09036 -0.00001 0.00000 -0.00003 -0.00003 2.09033 A12 2.08215 -0.00001 0.00000 -0.00007 -0.00006 2.08209 A13 2.10211 0.00000 0.00000 -0.00001 -0.00001 2.10210 A14 2.08716 0.00001 0.00000 0.00004 0.00004 2.08721 A15 2.09389 -0.00001 0.00000 -0.00003 -0.00003 2.09385 A16 2.08449 -0.00001 0.00000 -0.00004 -0.00004 2.08445 A17 2.10009 0.00001 0.00000 0.00004 0.00004 2.10013 A18 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A19 2.22151 0.00001 -0.00001 0.00012 0.00012 2.22163 A20 2.00937 0.00000 0.00001 0.00001 0.00002 2.00939 A21 2.05217 -0.00002 -0.00001 -0.00013 -0.00014 2.05204 A22 2.17570 0.00002 -0.00002 -0.00016 -0.00018 2.17553 A23 2.08264 0.00020 0.00006 0.00015 0.00022 2.08286 A24 2.02003 -0.00005 0.00000 0.00000 0.00000 2.02002 A25 2.17534 0.00002 -0.00003 -0.00012 -0.00015 2.17519 A26 2.02032 -0.00003 0.00000 0.00015 0.00014 2.02046 A27 2.08258 0.00019 0.00007 -0.00002 0.00004 2.08262 A28 2.22154 0.00000 0.00000 -0.00002 -0.00001 2.22152 A29 2.05189 0.00000 -0.00001 0.00002 0.00001 2.05191 A30 2.00960 0.00000 0.00001 -0.00001 0.00000 2.00960 A31 2.15251 0.00001 0.00000 0.00005 0.00004 2.15255 A32 2.07436 0.00000 0.00000 -0.00001 -0.00002 2.07435 A33 2.05631 -0.00001 0.00001 -0.00003 -0.00003 2.05628 A34 2.11049 0.00000 0.00000 -0.00002 -0.00002 2.11048 A35 2.09036 0.00001 0.00000 0.00006 0.00006 2.09042 A36 2.08224 -0.00001 0.00000 -0.00005 -0.00004 2.08220 A37 2.10219 0.00001 0.00000 0.00004 0.00004 2.10223 A38 2.08714 -0.00001 0.00000 -0.00005 -0.00005 2.08710 A39 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A40 2.08443 0.00000 0.00000 -0.00001 -0.00001 2.08442 A41 2.09853 0.00000 0.00000 0.00002 0.00002 2.09855 A42 2.10021 0.00000 0.00000 -0.00001 -0.00001 2.10020 A43 2.09586 -0.00001 0.00000 -0.00004 -0.00004 2.09582 A44 2.09723 0.00001 0.00000 0.00001 0.00001 2.09724 A45 2.09010 0.00000 0.00000 0.00003 0.00003 2.09013 A46 2.11702 0.00001 0.00000 0.00005 0.00005 2.11706 A47 2.07675 -0.00001 0.00000 -0.00003 -0.00003 2.07672 A48 2.08941 -0.00001 0.00000 -0.00002 -0.00002 2.08939 D1 0.00255 0.00001 0.00000 0.00020 0.00020 0.00275 D2 3.13932 0.00000 0.00000 0.00013 0.00013 3.13945 D3 -3.13964 0.00000 0.00000 -0.00005 -0.00005 -3.13969 D4 -0.00286 0.00000 0.00000 -0.00013 -0.00012 -0.00299 D5 0.00413 0.00000 0.00000 -0.00009 -0.00009 0.00404 D6 3.13944 -0.00001 0.00000 -0.00018 -0.00018 3.13926 D7 -3.13686 0.00000 0.00000 0.00016 0.00016 -3.13670 D8 -0.00156 0.00000 0.00000 0.00007 0.00007 -0.00149 D9 -0.01100 0.00000 0.00000 -0.00002 -0.00002 -0.01102 D10 3.13117 0.00000 -0.00001 0.00005 0.00004 3.13121 D11 3.13537 0.00000 0.00000 0.00006 0.00005 3.13543 D12 -0.00565 0.00000 -0.00001 0.00012 0.00012 -0.00553 D13 0.01308 0.00000 0.00000 -0.00027 -0.00027 0.01281 D14 -3.11456 0.00001 0.00000 0.00006 0.00007 -3.11450 D15 -3.12911 -0.00001 0.00001 -0.00034 -0.00033 -3.12945 D16 0.02643 0.00000 0.00001 -0.00001 0.00000 0.02643 D17 -2.97311 0.00000 0.00009 -0.00108 -0.00100 -2.97410 D18 0.15039 0.00000 0.00013 -0.00098 -0.00084 0.14955 D19 0.16909 0.00000 0.00008 -0.00102 -0.00093 0.16816 D20 -2.99060 0.00000 0.00013 -0.00091 -0.00078 -2.99137 D21 -0.00678 0.00001 0.00000 0.00038 0.00038 -0.00640 D22 -3.14033 0.00001 0.00000 0.00031 0.00031 -3.14003 D23 3.12093 0.00000 0.00000 0.00005 0.00005 3.12098 D24 -0.01262 0.00000 0.00000 -0.00002 -0.00003 -0.01265 D25 -0.00204 0.00000 0.00000 -0.00020 -0.00020 -0.00223 D26 -3.13735 0.00000 0.00000 -0.00011 -0.00011 -3.13746 D27 3.13149 0.00000 0.00000 -0.00012 -0.00012 3.13137 D28 -0.00382 0.00000 0.00000 -0.00003 -0.00003 -0.00386 D29 3.13614 0.00098 0.00018 -0.00025 -0.00008 3.13606 D30 0.10448 -0.00099 -0.00020 -0.00024 -0.00044 0.10404 D31 0.01303 0.00097 0.00013 -0.00037 -0.00023 0.01279 D32 -3.01863 -0.00099 -0.00025 -0.00035 -0.00060 -3.01922 D33 0.81682 -0.00388 0.00000 0.00000 0.00000 0.81682 D34 -2.43267 -0.00196 0.00036 0.00002 0.00038 -2.43229 D35 -2.43117 -0.00197 0.00037 -0.00001 0.00036 -2.43081 D36 0.60253 -0.00005 0.00073 0.00001 0.00074 0.60327 D37 3.13398 0.00098 0.00015 -0.00014 0.00001 3.13400 D38 0.01218 0.00098 0.00011 -0.00015 -0.00004 0.01214 D39 0.10386 -0.00099 -0.00022 -0.00017 -0.00038 0.10348 D40 -3.01794 -0.00099 -0.00026 -0.00018 -0.00044 -3.01838 D41 0.17291 0.00001 0.00000 0.00084 0.00083 0.17374 D42 -2.96791 -0.00001 0.00002 0.00013 0.00015 -2.96775 D43 -2.98807 0.00001 0.00004 0.00085 0.00089 -2.98718 D44 0.15430 0.00000 0.00006 0.00015 0.00021 0.15451 D45 -3.12844 -0.00001 0.00002 -0.00042 -0.00040 -3.12884 D46 0.02725 0.00000 0.00002 -0.00020 -0.00019 0.02706 D47 0.01238 0.00001 0.00000 0.00028 0.00028 0.01266 D48 -3.11511 0.00001 -0.00001 0.00049 0.00049 -3.11462 D49 3.13026 0.00000 -0.00002 0.00017 0.00015 3.13041 D50 -0.00602 0.00001 -0.00002 0.00028 0.00026 -0.00576 D51 -0.01060 -0.00001 0.00001 -0.00050 -0.00049 -0.01109 D52 3.13631 -0.00001 0.00000 -0.00039 -0.00038 3.13593 D53 -0.00625 0.00000 0.00000 0.00018 0.00018 -0.00607 D54 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 D55 3.12131 0.00000 0.00000 -0.00003 -0.00003 3.12128 D56 -0.01222 0.00000 0.00000 -0.00022 -0.00022 -0.01243 D57 -0.00208 -0.00001 0.00000 -0.00043 -0.00043 -0.00251 D58 -3.13752 0.00000 0.00000 -0.00019 -0.00019 -3.13771 D59 3.13142 0.00000 0.00000 -0.00025 -0.00024 3.13118 D60 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D61 0.00387 0.00000 0.00000 0.00022 0.00022 0.00409 D62 -3.13718 0.00001 0.00000 0.00031 0.00030 -3.13688 D63 3.13931 0.00000 0.00000 -0.00002 -0.00002 3.13929 D64 -0.00174 0.00000 0.00000 0.00007 0.00006 -0.00168 D65 0.00262 0.00001 0.00000 0.00025 0.00025 0.00287 D66 3.13886 0.00000 0.00000 0.00014 0.00014 3.13900 D67 -3.13951 0.00000 0.00000 0.00017 0.00016 -3.13934 D68 -0.00327 0.00000 0.00000 0.00006 0.00006 -0.00322 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003127 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-8.411615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159894 0.657000 0.007588 2 6 0 0.195598 0.742936 1.397996 3 6 0 1.223580 0.134214 2.141797 4 6 0 2.212135 -0.579116 1.435555 5 6 0 2.178527 -0.663646 0.047207 6 6 0 1.153499 -0.045360 -0.675642 7 1 0 1.128311 -0.116706 -1.759600 8 1 0 2.951655 -1.221023 -0.475438 9 1 0 3.006013 -1.082601 1.979594 10 6 0 1.216531 0.269280 3.601735 11 6 0 2.197079 -0.083131 4.460685 12 6 0 2.131092 0.084050 5.909374 13 6 0 1.074569 -0.264382 6.674678 14 6 0 0.949361 -0.131417 8.129378 15 6 0 1.869351 0.581006 8.923665 16 6 0 1.709863 0.662489 10.303470 17 6 0 0.624207 0.041738 10.929272 18 6 0 -0.302791 -0.659777 10.157380 19 6 0 -0.141209 -0.742450 8.775781 20 1 0 -0.866074 -1.292859 8.180169 21 1 0 -1.153429 -1.143053 10.630871 22 1 0 0.501020 0.110604 12.006660 23 1 0 2.431890 1.219394 10.895155 24 1 0 2.708951 1.086174 8.454805 25 1 0 0.215601 -0.711830 6.174983 26 1 0 3.048695 0.425571 6.389356 27 1 0 3.153056 -0.429828 4.067073 28 1 0 0.317383 0.720881 4.020405 29 1 0 -0.580837 1.293609 1.924345 30 1 0 -0.644843 1.138230 -0.542097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393519 0.000000 3 C 2.441226 1.407313 0.000000 4 C 2.789044 2.411566 1.408850 0.000000 5 C 2.412582 2.781206 2.436352 1.391325 0.000000 6 C 1.395479 2.416394 2.824026 2.421313 1.398381 7 H 2.158566 3.402845 3.910619 3.405512 2.160243 8 H 3.399149 3.868170 3.416552 2.147284 1.086993 9 H 3.874972 3.401363 2.164258 1.086148 2.143449 10 C 3.766259 2.474494 1.466189 2.530482 3.798744 11 C 4.952574 3.750783 2.524317 3.065557 4.451531 12 C 6.248598 4.953059 3.875658 4.523430 5.909848 13 C 6.792324 5.443404 4.552811 5.370431 6.730639 14 C 8.198070 6.829653 5.999740 6.826588 8.192412 15 C 9.078792 7.711249 6.827179 7.585195 8.968626 16 C 10.411898 9.033655 8.193195 8.968488 10.352256 17 C 10.948850 9.566640 8.808377 9.645602 11.015117 18 C 10.245304 8.884976 8.198158 9.077532 10.410213 19 C 8.884275 7.533360 6.829416 7.709982 9.031909 20 H 8.464376 7.160271 6.547147 7.448129 8.706927 21 H 10.854453 9.519601 8.907635 9.808103 11.106111 22 H 12.016350 10.631880 9.891318 10.730885 12.101323 23 H 11.136309 9.768523 8.902746 9.631561 11.013083 24 H 8.833876 7.498887 6.554893 7.231175 8.604122 25 H 6.317718 4.993630 4.242452 5.144505 6.434674 26 H 7.008973 5.757999 4.632245 5.123415 6.493569 27 H 5.159422 4.152818 2.783470 2.798662 4.142909 28 H 4.016415 2.625328 2.166688 3.458544 4.600768 29 H 2.151258 1.087720 2.155784 3.398044 3.868924 30 H 1.086893 2.150944 3.420869 3.875913 3.400801 6 7 8 9 10 6 C 0.000000 7 H 1.086596 0.000000 8 H 2.157691 2.488608 0.000000 9 H 3.399699 4.294216 2.459532 0.000000 10 C 4.289397 5.375936 4.674933 2.767882 0.000000 11 C 5.241406 6.311524 5.121473 2.794482 1.350356 12 C 6.658444 7.736863 6.568285 4.191627 2.489162 13 C 7.354006 8.435743 7.454044 5.142352 3.122167 14 C 8.807807 9.890609 8.901645 6.553962 4.553185 15 C 9.646320 10.731641 9.631295 7.230472 5.370874 16 C 11.015965 12.102190 11.012471 8.603038 6.731362 17 C 11.617305 12.699870 11.708074 9.329195 7.354959 18 C 10.947724 12.014882 11.133877 8.831939 6.793229 19 C 9.565124 10.630028 9.766263 7.497258 5.444062 20 H 9.168442 10.205877 9.460431 7.313304 5.266838 21 H 11.591552 12.640550 11.840941 9.599438 7.551169 22 H 12.700033 13.782420 12.789903 10.403884 8.436818 23 H 11.709707 12.791689 11.641141 9.225835 7.454783 24 H 9.330856 10.405740 9.226663 6.835217 5.142657 25 H 6.946574 8.009046 7.209255 5.052243 2.930195 26 H 7.329922 8.389722 7.060177 4.660731 3.339473 27 H 5.161336 6.176387 4.615296 2.192100 2.110786 28 H 4.831053 5.896407 5.560844 3.827034 1.089814 29 H 3.400101 4.299026 4.955888 4.302896 2.663348 30 H 2.157023 2.490231 4.301780 4.961830 4.625055 11 12 13 14 15 11 C 0.000000 12 C 1.459796 0.000000 13 C 2.488905 1.350310 0.000000 14 C 3.875364 2.524150 1.466120 0.000000 15 C 4.524012 3.066174 2.530673 1.408837 0.000000 16 C 5.910285 4.451977 3.798791 2.436252 1.391379 17 C 6.658238 5.241361 4.289301 2.824024 2.421498 18 C 6.247736 4.952031 3.765988 2.441278 2.789228 19 C 4.952004 3.750032 2.474125 1.407316 2.411588 20 H 4.967989 4.004422 2.662774 2.155767 3.398045 21 H 7.100742 5.881020 4.624662 3.420906 3.876097 22 H 7.736659 6.311477 5.375835 3.910614 3.405652 23 H 6.569179 5.122255 4.675076 3.416446 2.147268 24 H 4.193123 2.795960 2.768404 2.164391 1.086257 25 H 2.694501 2.091191 1.089831 2.166783 3.458551 26 H 2.168825 1.090420 2.110597 2.783005 2.799595 27 H 1.090422 2.168538 3.338725 4.631160 5.124078 28 H 2.091301 2.695050 2.930740 4.243757 5.144913 29 H 4.005652 4.969713 5.266248 6.547873 7.449947 30 H 5.881842 7.102013 7.550202 8.907748 9.809808 16 17 18 19 20 16 C 0.000000 17 C 1.398431 0.000000 18 C 2.412572 1.395445 0.000000 19 C 2.781034 2.416264 1.393470 0.000000 20 H 3.868752 3.399949 2.151149 1.087720 0.000000 21 H 3.400826 2.157026 1.086892 2.150914 2.472034 22 H 2.160263 1.086593 2.158573 3.402755 4.298917 23 H 1.086994 2.157720 3.399128 3.867998 4.955717 24 H 2.143653 3.399999 3.875267 3.401515 4.303026 25 H 4.600650 4.830951 4.016333 2.625339 2.351253 26 H 4.143535 5.161037 5.158337 4.151479 4.635238 27 H 6.493736 7.328521 7.006254 5.755158 5.815135 28 H 6.435784 6.948944 6.320862 4.996523 4.770677 29 H 8.709498 9.171043 8.466162 7.161074 6.775435 30 H 11.108433 11.593321 10.854890 9.519110 9.057432 21 22 23 24 25 21 H 0.000000 22 H 2.490312 0.000000 23 H 4.301803 2.488598 0.000000 24 H 4.962127 4.294459 2.459638 0.000000 25 H 4.681361 5.896298 5.560718 3.827167 0.000000 26 H 6.173239 6.176079 4.616581 2.194971 3.060402 27 H 7.882763 8.388231 7.061354 4.663441 3.626493 28 H 7.023945 8.011644 7.209843 5.051429 2.589445 29 H 9.059182 10.208967 9.463480 7.315234 4.766972 30 H 11.414821 12.642798 11.844138 9.601817 7.020132 26 27 28 29 30 26 H 0.000000 27 H 2.477014 0.000000 28 H 3.627562 3.060612 0.000000 29 H 5.819220 4.637184 2.351230 0.000000 30 H 7.886390 6.174730 4.681505 2.472160 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980062 0.1513848 0.1467502 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7782573527 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000129 0.000031 -0.000015 Rot= 1.000000 -0.000003 0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109634140 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001835 -0.000000650 0.000004894 2 6 0.000001581 -0.000001664 -0.000006201 3 6 0.000004138 0.000002751 0.000006797 4 6 -0.000003410 -0.000005419 -0.000002425 5 6 0.000005819 0.000000783 0.000005012 6 6 -0.000001619 -0.000001360 -0.000002338 7 1 0.000001766 0.000000039 0.000000870 8 1 0.000001837 -0.000001630 0.000001986 9 1 0.000001744 -0.000002548 0.000000008 10 6 -0.001510482 -0.003413600 0.000327614 11 6 0.001533611 0.007004626 -0.000753313 12 6 0.001441511 -0.007009250 0.000882830 13 6 -0.001468768 0.003410906 -0.000461703 14 6 -0.000003361 0.000008395 -0.000008254 15 6 -0.000002644 0.000000207 0.000000766 16 6 0.000001708 -0.000007017 0.000001154 17 6 -0.000005152 0.000008558 0.000000734 18 6 0.000000258 -0.000001135 -0.000002367 19 6 -0.000001228 0.000000044 0.000005802 20 1 -0.000002160 0.000001294 -0.000001566 21 1 -0.000002639 0.000001380 -0.000003082 22 1 0.000000582 0.000001569 -0.000000217 23 1 -0.000000876 0.000000311 0.000000572 24 1 0.000000320 -0.000000954 0.000002642 25 1 0.000000770 -0.000000414 0.000001167 26 1 -0.000001754 -0.000000969 -0.000003808 27 1 0.000000288 -0.000001060 0.000004471 28 1 0.000003335 0.000002609 -0.000001156 29 1 0.000000756 0.000002118 -0.000000965 30 1 0.000002232 0.000002079 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.007009250 RMS 0.001211144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003870769 RMS 0.000455002 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.71D-08 DEPred=-8.41D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 3.01D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00206 0.00225 0.01369 0.01804 0.01836 Eigenvalues --- 0.01990 0.02000 0.02049 0.02063 0.02067 Eigenvalues --- 0.02087 0.02098 0.02121 0.02130 0.02133 Eigenvalues --- 0.02148 0.02163 0.02165 0.02170 0.02191 Eigenvalues --- 0.02234 0.02345 0.02551 0.02595 0.02776 Eigenvalues --- 0.02826 0.12997 0.14342 0.15536 0.15823 Eigenvalues --- 0.15972 0.15981 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16020 0.16049 0.16065 0.16159 Eigenvalues --- 0.18602 0.20917 0.21720 0.21929 0.21988 Eigenvalues --- 0.22014 0.22403 0.22582 0.23107 0.23768 Eigenvalues --- 0.26863 0.27364 0.34078 0.34793 0.34868 Eigenvalues --- 0.35001 0.35072 0.35077 0.35142 0.35164 Eigenvalues --- 0.35166 0.35177 0.35184 0.35214 0.35221 Eigenvalues --- 0.35368 0.35562 0.37254 0.39251 0.41247 Eigenvalues --- 0.41357 0.42009 0.42194 0.43901 0.44843 Eigenvalues --- 0.45141 0.45329 0.45814 0.46419 0.47070 Eigenvalues --- 0.47244 0.55165 0.555131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.63600278D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93033 0.06967 Iteration 1 RMS(Cart)= 0.00009233 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 -0.00001 0.00000 -0.00001 -0.00001 2.63336 R2 2.63707 0.00000 0.00000 0.00000 0.00000 2.63707 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65944 0.00000 0.00000 0.00000 0.00000 2.65944 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66234 0.00000 0.00000 0.00000 0.00000 2.66234 R7 2.77070 -0.00001 -0.00001 -0.00001 -0.00002 2.77068 R8 2.62922 0.00000 0.00000 -0.00001 -0.00001 2.62921 R9 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R10 2.64256 0.00000 0.00000 0.00001 0.00001 2.64257 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.55180 -0.00001 -0.00001 -0.00001 -0.00001 2.55179 R14 2.05945 0.00000 0.00000 -0.00001 0.00000 2.05945 R15 2.75862 0.00000 -0.00001 0.00002 0.00001 2.75862 R16 2.06060 0.00000 0.00000 -0.00001 0.00000 2.06060 R17 2.55172 0.00000 0.00000 0.00000 0.00000 2.55172 R18 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06059 R19 2.77057 0.00000 0.00000 0.00000 -0.00001 2.77056 R20 2.05948 0.00000 0.00000 -0.00001 0.00000 2.05948 R21 2.66232 0.00000 0.00000 0.00000 0.00000 2.66232 R22 2.65944 0.00000 0.00000 0.00001 0.00000 2.65945 R23 2.62933 0.00000 0.00000 0.00000 0.00000 2.62932 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63328 0.00000 0.00000 -0.00001 -0.00001 2.63327 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09590 0.00000 0.00000 0.00001 0.00000 2.09590 A2 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09009 A3 2.09718 0.00000 0.00000 0.00000 0.00000 2.09719 A4 2.11693 0.00000 0.00000 0.00000 0.00000 2.11693 A5 2.08950 0.00000 0.00000 -0.00001 -0.00001 2.08949 A6 2.07675 0.00000 0.00000 0.00000 0.00001 2.07675 A7 2.05624 0.00000 0.00001 -0.00001 0.00000 2.05624 A8 2.07478 0.00000 0.00000 0.00001 0.00001 2.07478 A9 2.15217 0.00000 0.00000 0.00000 -0.00001 2.15216 A10 2.11067 0.00000 -0.00001 0.00001 0.00000 2.11067 A11 2.09033 0.00000 0.00000 0.00001 0.00001 2.09034 A12 2.08209 0.00000 0.00000 -0.00001 -0.00001 2.08208 A13 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A14 2.08721 0.00000 0.00000 0.00000 -0.00001 2.08720 A15 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A16 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A19 2.22163 0.00000 -0.00001 -0.00001 -0.00002 2.22161 A20 2.00939 0.00000 0.00000 0.00001 0.00001 2.00940 A21 2.05204 0.00000 0.00001 -0.00001 0.00000 2.05204 A22 2.17553 0.00005 0.00001 -0.00003 -0.00002 2.17551 A23 2.08286 0.00018 -0.00002 0.00005 0.00004 2.08289 A24 2.02002 -0.00005 0.00000 -0.00001 -0.00001 2.02001 A25 2.17519 0.00005 0.00001 -0.00003 -0.00002 2.17517 A26 2.02046 -0.00005 -0.00001 0.00001 0.00000 2.02045 A27 2.08262 0.00018 0.00000 0.00004 0.00004 2.08266 A28 2.22152 0.00000 0.00000 -0.00001 -0.00001 2.22152 A29 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 A30 2.00960 0.00000 0.00000 0.00000 0.00000 2.00961 A31 2.15255 0.00000 0.00000 0.00002 0.00001 2.15257 A32 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A33 2.05628 0.00000 0.00000 -0.00002 -0.00001 2.05627 A34 2.11048 0.00000 0.00000 0.00001 0.00001 2.11048 A35 2.09042 0.00000 0.00000 0.00002 0.00001 2.09044 A36 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 A37 2.10223 0.00000 0.00000 0.00001 0.00000 2.10224 A38 2.08710 0.00000 0.00000 -0.00001 0.00000 2.08710 A39 2.09383 0.00000 0.00000 0.00000 0.00000 2.09382 A40 2.08442 0.00000 0.00000 -0.00001 -0.00001 2.08442 A41 2.09855 0.00000 0.00000 -0.00001 -0.00001 2.09854 A42 2.10020 0.00000 0.00000 0.00002 0.00002 2.10021 A43 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A44 2.09724 0.00000 0.00000 0.00002 0.00002 2.09725 A45 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09011 A46 2.11706 0.00000 0.00000 0.00001 0.00001 2.11707 A47 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07671 A48 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 D1 0.00275 0.00000 -0.00001 0.00001 -0.00001 0.00274 D2 3.13945 0.00000 -0.00001 -0.00002 -0.00002 3.13943 D3 -3.13969 0.00000 0.00000 0.00002 0.00002 -3.13967 D4 -0.00299 0.00000 0.00001 -0.00001 0.00000 -0.00298 D5 0.00404 0.00000 0.00001 0.00000 0.00001 0.00405 D6 3.13926 0.00000 0.00001 0.00002 0.00003 3.13928 D7 -3.13670 0.00000 -0.00001 -0.00001 -0.00002 -3.13673 D8 -0.00149 0.00000 0.00000 0.00001 0.00000 -0.00149 D9 -0.01102 0.00000 0.00000 -0.00003 -0.00003 -0.01105 D10 3.13121 0.00000 0.00000 0.00001 0.00001 3.13122 D11 3.13543 0.00000 0.00000 -0.00001 -0.00001 3.13541 D12 -0.00553 0.00000 -0.00001 0.00003 0.00003 -0.00551 D13 0.01281 0.00000 0.00002 0.00006 0.00007 0.01289 D14 -3.11450 0.00000 0.00000 0.00003 0.00003 -3.11447 D15 -3.12945 0.00000 0.00002 0.00001 0.00003 -3.12941 D16 0.02643 0.00000 0.00000 -0.00002 -0.00002 0.02641 D17 -2.97410 0.00000 0.00007 -0.00002 0.00005 -2.97406 D18 0.14955 0.00000 0.00006 -0.00006 0.00000 0.14954 D19 0.16816 0.00000 0.00006 0.00002 0.00009 0.16825 D20 -2.99137 0.00000 0.00005 -0.00002 0.00004 -2.99134 D21 -0.00640 0.00000 -0.00003 -0.00005 -0.00008 -0.00647 D22 -3.14003 0.00000 -0.00002 -0.00003 -0.00005 -3.14007 D23 3.12098 0.00000 0.00000 -0.00003 -0.00003 3.12095 D24 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D25 -0.00223 0.00000 0.00001 0.00002 0.00004 -0.00220 D26 -3.13746 0.00000 0.00001 0.00001 0.00001 -3.13744 D27 3.13137 0.00000 0.00001 0.00000 0.00001 3.13137 D28 -0.00386 0.00000 0.00000 -0.00002 -0.00002 -0.00387 D29 3.13606 0.00098 0.00001 0.00006 0.00007 3.13613 D30 0.10404 -0.00098 0.00003 -0.00002 0.00001 0.10406 D31 0.01279 0.00098 0.00002 0.00010 0.00012 0.01291 D32 -3.01922 -0.00098 0.00004 0.00002 0.00006 -3.01916 D33 0.81682 -0.00387 0.00000 0.00000 0.00000 0.81681 D34 -2.43229 -0.00196 -0.00003 0.00014 0.00012 -2.43218 D35 -2.43081 -0.00197 -0.00003 0.00008 0.00005 -2.43075 D36 0.60327 -0.00006 -0.00005 0.00022 0.00017 0.60344 D37 3.13400 0.00098 0.00000 0.00012 0.00011 3.13411 D38 0.01214 0.00098 0.00000 0.00011 0.00011 0.01225 D39 0.10348 -0.00098 0.00003 -0.00003 0.00000 0.10347 D40 -3.01838 -0.00098 0.00003 -0.00004 -0.00001 -3.01839 D41 0.17374 0.00000 -0.00006 -0.00010 -0.00016 0.17359 D42 -2.96775 0.00000 -0.00001 -0.00005 -0.00007 -2.96782 D43 -2.98718 0.00000 -0.00006 -0.00009 -0.00015 -2.98733 D44 0.15451 0.00000 -0.00001 -0.00004 -0.00006 0.15445 D45 -3.12884 0.00000 0.00003 0.00003 0.00005 -3.12878 D46 0.02706 0.00000 0.00001 0.00001 0.00002 0.02708 D47 0.01266 0.00000 -0.00002 -0.00002 -0.00004 0.01262 D48 -3.11462 0.00000 -0.00003 -0.00004 -0.00007 -3.11470 D49 3.13041 0.00000 -0.00001 -0.00001 -0.00002 3.13038 D50 -0.00576 0.00000 -0.00002 -0.00002 -0.00004 -0.00579 D51 -0.01109 0.00000 0.00003 0.00003 0.00006 -0.01103 D52 3.13593 0.00000 0.00003 0.00002 0.00005 3.13598 D53 -0.00607 0.00000 -0.00001 -0.00004 -0.00005 -0.00612 D54 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D55 3.12128 0.00000 0.00000 -0.00002 -0.00001 3.12127 D56 -0.01243 0.00000 0.00002 0.00002 0.00004 -0.01239 D57 -0.00251 0.00000 0.00003 0.00008 0.00011 -0.00240 D58 -3.13771 0.00000 0.00001 -0.00001 0.00001 -3.13771 D59 3.13118 0.00000 0.00002 0.00004 0.00006 3.13123 D60 -0.00403 0.00000 0.00000 -0.00005 -0.00005 -0.00407 D61 0.00409 0.00000 -0.00002 -0.00007 -0.00008 0.00401 D62 -3.13688 0.00000 -0.00002 -0.00005 -0.00007 -3.13695 D63 3.13929 0.00000 0.00000 0.00002 0.00002 3.13931 D64 -0.00168 0.00000 0.00000 0.00004 0.00003 -0.00165 D65 0.00287 0.00000 -0.00002 0.00002 0.00000 0.00287 D66 3.13900 0.00000 -0.00001 0.00002 0.00001 3.13901 D67 -3.13934 0.00000 -0.00001 -0.00001 -0.00002 -3.13936 D68 -0.00322 0.00000 0.00000 0.00000 -0.00001 -0.00322 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.540198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4073 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4662 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3504 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4598 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0904 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3503 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0904 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4661 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4088 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4073 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3914 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0864 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.754 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1596 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2912 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7193 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9889 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8141 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8759 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.31 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9326 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7672 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2952 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4414 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5881 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.969 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4305 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3285 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2401 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2898 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1297 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5731 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.6484 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.3389 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 115.7387 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.6294 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.7638 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3252 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.2839 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5655 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1419 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3321 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8515 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8164 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9213 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7724 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3013 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4491 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5819 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9674 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4286 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.238 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3323 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0817 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1629 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7554 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2988 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9871 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7133 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1576 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8774 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8909 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1711 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2314 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8661 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7199 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0852 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6315 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4049 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6467 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3169 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7341 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4475 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3041 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.5143 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.4036 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.5683 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.635 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.3931 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3665 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9102 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.819 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7248 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1279 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7629 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4141 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2209 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.6829 -DE/DX = 0.001 ! ! D30 D(3,10,11,27) 5.9612 -DE/DX = -0.001 ! ! D31 D(28,10,11,12) 0.733 -DE/DX = 0.001 ! ! D32 D(28,10,11,27) -172.9888 -DE/DX = -0.001 ! ! D33 D(10,11,12,13) 46.8001 -DE/DX = -0.0039 ! ! D34 D(10,11,12,26) -139.36 -DE/DX = -0.002 ! ! D35 D(27,11,12,13) -139.275 -DE/DX = -0.002 ! ! D36 D(27,11,12,26) 34.5649 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 179.5647 -DE/DX = 0.001 ! ! D38 D(11,12,13,25) 0.6956 -DE/DX = 0.001 ! ! D39 D(26,12,13,14) 5.9287 -DE/DX = -0.001 ! ! D40 D(26,12,13,25) -172.9404 -DE/DX = -0.001 ! ! D41 D(12,13,14,15) 9.9547 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.0398 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.1527 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 8.8528 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.2693 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.5506 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7253 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4548 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3592 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3298 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6356 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6754 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3476 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8963 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8363 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7123 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1437 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7778 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4032 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2309 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2345 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7299 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8682 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0962 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1644 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8512 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.871 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01432343 RMS(Int)= 0.00369201 Iteration 2 RMS(Cart)= 0.00014069 RMS(Int)= 0.00369162 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369162 Iteration 1 RMS(Cart)= 0.00731516 RMS(Int)= 0.00187252 Iteration 2 RMS(Cart)= 0.00372285 RMS(Int)= 0.00209332 Iteration 3 RMS(Cart)= 0.00189076 RMS(Int)= 0.00234433 Iteration 4 RMS(Cart)= 0.00095927 RMS(Int)= 0.00249655 Iteration 5 RMS(Cart)= 0.00048641 RMS(Int)= 0.00257886 Iteration 6 RMS(Cart)= 0.00024658 RMS(Int)= 0.00262175 Iteration 7 RMS(Cart)= 0.00012498 RMS(Int)= 0.00264378 Iteration 8 RMS(Cart)= 0.00006334 RMS(Int)= 0.00265501 Iteration 9 RMS(Cart)= 0.00003210 RMS(Int)= 0.00266073 Iteration 10 RMS(Cart)= 0.00001627 RMS(Int)= 0.00266363 Iteration 11 RMS(Cart)= 0.00000825 RMS(Int)= 0.00266510 Iteration 12 RMS(Cart)= 0.00000418 RMS(Int)= 0.00266584 Iteration 13 RMS(Cart)= 0.00000212 RMS(Int)= 0.00266622 Iteration 14 RMS(Cart)= 0.00000107 RMS(Int)= 0.00266641 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.00266651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183716 0.680874 -0.008133 2 6 0 0.211369 0.768982 1.382320 3 6 0 1.220476 0.139509 2.134696 4 6 0 2.198203 -0.596818 1.436990 5 6 0 2.172692 -0.683521 0.048607 6 6 0 1.166594 -0.044506 -0.682816 7 1 0 1.147598 -0.117578 -1.766786 8 1 0 2.937180 -1.258787 -0.467357 9 1 0 2.976980 -1.116410 1.987712 10 6 0 1.205967 0.277805 3.594270 11 6 0 2.172470 -0.094096 4.460906 12 6 0 2.106642 0.095198 5.906899 13 6 0 1.063339 -0.272885 6.681129 14 6 0 0.945589 -0.136679 8.136151 15 6 0 1.855642 0.598612 8.921031 16 6 0 1.704226 0.682245 10.301617 17 6 0 0.636613 0.040855 10.937619 18 6 0 -0.280483 -0.683653 10.175153 19 6 0 -0.126942 -0.768461 8.792768 20 1 0 -0.843975 -1.336810 8.204536 21 1 0 -1.117141 -1.183232 10.656610 22 1 0 0.519625 0.111443 12.015588 23 1 0 2.418279 1.256974 10.885920 24 1 0 2.680856 1.119817 8.444205 25 1 0 0.210734 -0.740876 6.189378 26 1 0 3.023807 0.443914 6.382521 27 1 0 3.127636 -0.447854 4.071632 28 1 0 0.313937 0.749852 4.005592 29 1 0 -0.556582 1.337650 1.901978 30 1 0 -0.606368 1.178436 -0.564535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393516 0.000000 3 C 2.441242 1.407339 0.000000 4 C 2.789092 2.411619 1.408872 0.000000 5 C 2.412638 2.781249 2.436362 1.391322 0.000000 6 C 1.395501 2.416403 2.824029 2.421331 1.398411 7 H 2.158577 3.402849 3.910622 3.405529 2.160269 8 H 3.399227 3.868230 3.416575 2.147284 1.087010 9 H 3.875043 3.401443 2.164311 1.086170 2.143456 10 C 3.766267 2.474511 1.466183 2.530484 3.798741 11 C 4.952578 3.750802 2.524306 3.065527 4.451495 12 C 6.247261 4.951552 3.875148 4.524086 5.910191 13 C 6.813928 5.467058 4.567802 5.375299 6.737183 14 C 8.220597 6.853725 6.014093 6.830778 8.198365 15 C 9.084716 7.717825 6.831439 7.586650 8.970189 16 C 10.421272 9.043783 8.199219 8.970041 10.354178 17 C 10.973797 9.592432 8.822817 9.649204 11.020656 18 C 10.284781 8.925580 8.220671 9.083331 10.419453 19 C 8.924849 7.575812 6.853457 7.716425 9.041896 20 H 8.519103 7.217391 6.579091 7.456682 8.720450 21 H 10.904304 9.570190 8.935162 9.815129 11.117663 22 H 12.041883 10.658038 9.905757 10.734337 12.106744 23 H 11.135778 9.768675 8.903223 9.631576 11.012411 24 H 8.824420 7.489438 6.550086 7.230550 8.602112 25 H 6.358557 5.038599 4.270258 5.153249 6.446832 26 H 6.997337 5.746085 4.624790 5.120841 6.489528 27 H 5.156082 4.149423 2.781003 2.797745 4.141521 28 H 4.016429 2.625347 2.166700 3.458568 4.600790 29 H 2.151259 1.087739 2.155837 3.398120 3.868986 30 H 1.086914 2.150950 3.420902 3.875983 3.400883 6 7 8 9 10 6 C 0.000000 7 H 1.086596 0.000000 8 H 2.157749 2.488671 0.000000 9 H 3.399735 4.294248 2.459516 0.000000 10 C 4.289394 5.375933 4.674936 2.767914 0.000000 11 C 5.241386 6.311503 5.121432 2.794468 1.350369 12 C 6.657895 7.736310 6.569187 4.193508 2.488537 13 C 7.368209 8.449763 7.455477 5.138261 3.138838 14 C 8.822218 9.905016 8.902017 6.549025 4.568182 15 C 9.649988 10.735161 9.631276 7.229773 5.375814 16 C 11.021570 12.107680 11.011748 8.600935 6.737978 17 C 11.632828 12.715664 11.707056 9.322951 7.369199 18 C 10.972604 12.040339 11.133155 8.822275 6.814834 19 C 9.590831 10.656091 9.766226 7.487602 5.467696 20 H 9.203122 10.241101 9.460705 7.300491 5.297527 21 H 11.623025 12.673019 11.840011 9.587288 7.576814 22 H 12.715831 13.798574 12.788511 10.397332 8.450878 23 H 11.708810 12.790426 11.640241 9.226224 7.456315 24 H 9.324760 10.399345 9.227101 6.839203 5.138692 25 H 6.973210 8.035344 7.212064 5.044516 2.960201 26 H 7.321665 8.381327 7.058861 4.663813 3.332639 27 H 5.158794 6.173878 4.614792 2.193716 2.108855 28 H 4.831066 5.896421 5.560873 3.827085 1.089832 29 H 3.400125 4.299040 4.955967 4.303002 2.663401 30 H 2.157075 2.490272 4.301887 4.961922 4.625078 11 12 13 14 15 11 C 0.000000 12 C 1.459816 0.000000 13 C 2.488278 1.350332 0.000000 14 C 3.874852 2.524158 1.466119 0.000000 15 C 4.524703 3.066173 2.530694 1.408860 0.000000 16 C 5.910657 4.451978 3.798808 2.436270 1.391381 17 C 6.657693 5.241381 4.289316 2.824041 2.421519 18 C 6.246372 4.952066 3.766004 2.441303 2.789275 19 C 4.950463 3.750072 2.474143 1.407344 2.411634 20 H 4.965686 4.004487 2.662809 2.155813 3.398111 21 H 7.098908 5.881063 4.624681 3.420941 3.876163 22 H 7.736108 6.311494 5.375852 3.910632 3.405666 23 H 6.570130 5.122254 4.675104 3.416476 2.147275 24 H 4.195082 2.795977 2.768469 2.164448 1.086277 25 H 2.693390 2.091239 1.089849 2.166793 3.458595 26 H 2.169524 1.090418 2.108650 2.780521 2.798674 27 H 1.090423 2.169226 3.331878 4.623686 5.121497 28 H 2.091341 2.693944 2.960759 4.271585 5.153762 29 H 4.005713 4.967479 5.297004 6.579900 7.458694 30 H 5.881865 7.100231 7.575876 8.935325 9.817008 16 17 18 19 20 16 C 0.000000 17 C 1.398455 0.000000 18 C 2.412620 1.395468 0.000000 19 C 2.781070 2.416278 1.393469 0.000000 20 H 3.868806 3.399978 2.151156 1.087738 0.000000 21 H 3.400902 2.157084 1.086912 2.150915 2.472018 22 H 2.160275 1.086594 2.158599 3.402771 4.298949 23 H 1.087012 2.157765 3.399196 3.868052 4.955788 24 H 2.143655 3.400030 3.875334 3.401592 4.303127 25 H 4.600685 4.830970 4.016338 2.625343 2.351257 26 H 4.142151 5.158495 5.154978 4.148056 4.631464 27 H 6.489679 7.320233 6.994558 5.743186 5.800417 28 H 6.448054 6.975657 6.361741 5.041498 4.829704 29 H 8.723231 9.205879 8.520993 7.218260 6.852559 30 H 11.120176 11.624914 10.904791 9.569711 9.125761 21 22 23 24 25 21 H 0.000000 22 H 2.490383 0.000000 23 H 4.301905 2.488630 0.000000 24 H 4.962213 4.294475 2.459620 0.000000 25 H 4.681355 5.896320 5.560770 3.827262 0.000000 26 H 6.169513 6.173566 4.616095 2.196589 3.058499 27 H 7.868980 8.379795 7.060038 4.666540 3.616494 28 H 7.072541 8.038029 7.212790 5.043854 2.646100 29 H 9.127577 10.244360 9.464012 7.302684 4.826059 30 H 11.478347 12.675402 11.843461 9.589925 7.068716 26 27 28 29 30 26 H 0.000000 27 H 2.479160 0.000000 28 H 3.617566 3.058720 0.000000 29 H 5.804586 4.633453 2.351277 0.000000 30 H 7.872692 6.171033 4.681528 2.472147 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3123871 0.1507271 0.1465185 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.4265252346 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001307 0.002509 -0.000060 Rot= 1.000000 -0.000131 0.000000 -0.000008 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109077437 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031731 0.000009549 -0.000028828 2 6 0.000041946 -0.000014324 0.000062746 3 6 -0.000050948 -0.000110375 -0.000187350 4 6 -0.000023650 0.000032128 0.000046596 5 6 -0.000020267 0.000008474 -0.000035615 6 6 0.000011506 -0.000008084 0.000019589 7 1 0.000001526 -0.000003363 0.000001009 8 1 -0.000010325 0.000003610 0.000003686 9 1 -0.000010776 -0.000011983 0.000009893 10 6 -0.001848573 -0.003814865 0.000705274 11 6 0.002061975 0.009532966 -0.001756844 12 6 0.001836869 -0.009541107 0.001926259 13 6 -0.001758763 0.003823199 -0.000877327 14 6 -0.000059493 0.000108752 0.000190999 15 6 -0.000020211 -0.000034420 -0.000047981 16 6 -0.000016775 -0.000009204 0.000034194 17 6 0.000002599 0.000001532 -0.000026378 18 6 0.000027751 -0.000004444 0.000033493 19 6 0.000036228 0.000014668 -0.000057392 20 1 -0.000000490 0.000020298 -0.000000168 21 1 0.000008958 0.000008992 -0.000004310 22 1 -0.000002699 0.000004631 -0.000000023 23 1 -0.000010453 -0.000007577 -0.000001274 24 1 -0.000018791 0.000013173 -0.000013597 25 1 -0.000066157 0.000191452 -0.000053822 26 1 -0.000025416 0.000705284 -0.000218421 27 1 -0.000052595 -0.000706987 0.000214762 28 1 -0.000085315 -0.000191465 0.000059030 29 1 0.000007989 -0.000012464 -0.000003061 30 1 0.000012619 -0.000008050 0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.009541107 RMS 0.001614509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004862115 RMS 0.000578256 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.00225 0.01371 0.01804 0.01836 Eigenvalues --- 0.01990 0.02000 0.02054 0.02064 0.02069 Eigenvalues --- 0.02087 0.02098 0.02121 0.02130 0.02133 Eigenvalues --- 0.02148 0.02163 0.02165 0.02170 0.02191 Eigenvalues --- 0.02234 0.02345 0.02552 0.02596 0.02776 Eigenvalues --- 0.02827 0.12980 0.14331 0.15534 0.15821 Eigenvalues --- 0.15966 0.15979 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16019 0.16048 0.16064 0.16149 Eigenvalues --- 0.18600 0.20923 0.21720 0.21930 0.21988 Eigenvalues --- 0.22014 0.22404 0.22583 0.23107 0.23769 Eigenvalues --- 0.26863 0.27364 0.34076 0.34793 0.34868 Eigenvalues --- 0.35001 0.35072 0.35077 0.35142 0.35164 Eigenvalues --- 0.35166 0.35177 0.35184 0.35214 0.35221 Eigenvalues --- 0.35368 0.35562 0.37253 0.39250 0.41247 Eigenvalues --- 0.41357 0.42009 0.42194 0.43901 0.44843 Eigenvalues --- 0.45141 0.45329 0.45814 0.46419 0.47070 Eigenvalues --- 0.47244 0.55164 0.555131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64233504D-05 EMin= 2.05691977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01218045 RMS(Int)= 0.00005051 Iteration 2 RMS(Cart)= 0.00015426 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001281 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000151 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 0.00002 0.00000 0.00007 0.00007 2.63343 R2 2.63711 -0.00002 0.00000 -0.00006 -0.00006 2.63706 R3 2.05397 -0.00001 0.00000 -0.00003 -0.00003 2.05394 R4 2.65949 -0.00008 0.00000 -0.00034 -0.00034 2.65915 R5 2.05553 -0.00001 0.00000 -0.00002 -0.00002 2.05551 R6 2.66238 -0.00005 0.00000 -0.00026 -0.00026 2.66212 R7 2.77068 0.00012 0.00000 0.00089 0.00089 2.77157 R8 2.62922 0.00001 0.00000 0.00005 0.00005 2.62927 R9 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R10 2.64261 -0.00004 0.00000 -0.00008 -0.00008 2.64254 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05337 0.00000 0.00000 -0.00002 -0.00002 2.05335 R13 2.55183 -0.00015 0.00000 -0.00109 -0.00109 2.55074 R14 2.05948 0.00001 0.00000 -0.00007 -0.00007 2.05942 R15 2.75865 0.00027 0.00000 0.00247 0.00247 2.76112 R16 2.06060 0.00011 0.00000 0.00035 0.00035 2.06095 R17 2.55176 -0.00015 0.00000 -0.00103 -0.00103 2.55072 R18 2.06059 0.00011 0.00000 0.00034 0.00034 2.06093 R19 2.77056 0.00012 0.00000 0.00088 0.00088 2.77144 R20 2.05952 -0.00001 0.00000 -0.00011 -0.00011 2.05941 R21 2.66236 -0.00006 0.00000 -0.00030 -0.00030 2.66206 R22 2.65949 -0.00007 0.00000 -0.00027 -0.00027 2.65922 R23 2.62933 0.00002 0.00000 0.00007 0.00007 2.62940 R24 2.05277 0.00000 0.00000 0.00003 0.00003 2.05279 R25 2.64270 -0.00003 0.00000 -0.00009 -0.00009 2.64260 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63705 -0.00003 0.00000 -0.00008 -0.00008 2.63697 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63328 0.00002 0.00000 0.00007 0.00007 2.63334 R30 2.05397 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R31 2.05553 -0.00001 0.00000 -0.00002 -0.00002 2.05550 A1 2.09589 0.00001 0.00000 0.00004 0.00004 2.09593 A2 2.09009 0.00000 0.00000 -0.00002 -0.00002 2.09007 A3 2.09720 0.00000 0.00000 -0.00002 -0.00002 2.09718 A4 2.11692 -0.00001 0.00000 -0.00013 -0.00013 2.11679 A5 2.08948 0.00001 0.00000 0.00003 0.00003 2.08951 A6 2.07677 0.00000 0.00000 0.00010 0.00010 2.07687 A7 2.05626 0.00002 0.00000 0.00018 0.00018 2.05644 A8 2.07478 0.00002 0.00000 0.00027 0.00027 2.07505 A9 2.15215 -0.00004 0.00000 -0.00045 -0.00045 2.15170 A10 2.11066 0.00000 0.00000 0.00000 0.00000 2.11067 A11 2.09036 -0.00001 0.00000 -0.00006 -0.00006 2.09029 A12 2.08208 0.00001 0.00000 0.00006 0.00006 2.08214 A13 2.10209 0.00000 0.00000 -0.00010 -0.00010 2.10199 A14 2.08719 0.00001 0.00000 0.00004 0.00004 2.08722 A15 2.09388 0.00000 0.00000 0.00006 0.00006 2.09394 A16 2.08447 -0.00001 0.00000 0.00000 0.00000 2.08447 A17 2.10011 0.00001 0.00000 -0.00002 -0.00002 2.10009 A18 2.09858 0.00000 0.00000 0.00002 0.00002 2.09860 A19 2.22160 -0.00006 0.00000 -0.00036 -0.00036 2.22124 A20 2.00940 0.00007 0.00000 0.00078 0.00078 2.01017 A21 2.05206 -0.00001 0.00000 -0.00039 -0.00039 2.05167 A22 2.17452 0.00001 0.00000 -0.00105 -0.00111 2.17341 A23 2.07967 0.00055 0.00000 0.00391 0.00386 2.08352 A24 2.02104 -0.00025 0.00000 -0.00048 -0.00054 2.02049 A25 2.17417 0.00001 0.00000 -0.00123 -0.00129 2.17288 A26 2.02149 -0.00026 0.00000 -0.00030 -0.00036 2.02113 A27 2.07939 0.00056 0.00000 0.00398 0.00392 2.08331 A28 2.22151 -0.00003 0.00000 -0.00001 -0.00001 2.22149 A29 2.05193 -0.00002 0.00000 -0.00045 -0.00046 2.05147 A30 2.00960 0.00005 0.00000 0.00050 0.00050 2.01010 A31 2.15255 -0.00003 0.00000 -0.00015 -0.00015 2.15240 A32 2.07434 0.00001 0.00000 0.00000 0.00000 2.07434 A33 2.05629 0.00002 0.00000 0.00015 0.00015 2.05644 A34 2.11047 0.00000 0.00000 -0.00004 -0.00004 2.11043 A35 2.09045 -0.00001 0.00000 0.00002 0.00002 2.09047 A36 2.08217 0.00001 0.00000 0.00002 0.00002 2.08220 A37 2.10223 -0.00001 0.00000 -0.00003 -0.00003 2.10220 A38 2.08708 0.00001 0.00000 0.00006 0.00006 2.08714 A39 2.09384 0.00000 0.00000 -0.00003 -0.00003 2.09381 A40 2.08443 -0.00001 0.00000 0.00000 0.00000 2.08443 A41 2.09853 0.00000 0.00000 -0.00011 -0.00011 2.09842 A42 2.10020 0.00000 0.00000 0.00012 0.00012 2.10032 A43 2.09581 0.00000 0.00000 -0.00003 -0.00003 2.09579 A44 2.09727 0.00000 0.00000 0.00011 0.00011 2.09738 A45 2.09010 0.00000 0.00000 -0.00008 -0.00008 2.09002 A46 2.11707 -0.00001 0.00000 -0.00005 -0.00005 2.11701 A47 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 A48 2.08938 0.00001 0.00000 0.00006 0.00006 2.08944 D1 0.00274 0.00001 0.00000 0.00038 0.00038 0.00312 D2 3.13943 0.00000 0.00000 -0.00003 -0.00003 3.13940 D3 -3.13967 0.00000 0.00000 0.00024 0.00024 -3.13943 D4 -0.00298 0.00000 0.00000 -0.00016 -0.00016 -0.00314 D5 0.00405 0.00000 0.00000 -0.00010 -0.00010 0.00395 D6 3.13928 -0.00001 0.00000 -0.00011 -0.00011 3.13917 D7 -3.13673 0.00000 0.00000 0.00004 0.00004 -3.13669 D8 -0.00149 0.00000 0.00000 0.00002 0.00002 -0.00147 D9 -0.01105 -0.00001 0.00000 -0.00051 -0.00051 -0.01157 D10 3.13121 -0.00002 0.00000 -0.00033 -0.00033 3.13088 D11 3.13541 0.00000 0.00000 -0.00011 -0.00011 3.13530 D12 -0.00551 -0.00001 0.00000 0.00007 0.00007 -0.00544 D13 0.01289 0.00000 0.00000 0.00038 0.00038 0.01327 D14 -3.11447 0.00001 0.00000 0.00059 0.00059 -3.11388 D15 -3.12941 0.00001 0.00000 0.00020 0.00020 -3.12922 D16 0.02641 0.00002 0.00000 0.00041 0.00041 0.02682 D17 -2.97406 -0.00004 0.00000 0.00454 0.00454 -2.96952 D18 0.14954 0.00009 0.00000 0.00670 0.00670 0.15624 D19 0.16825 -0.00005 0.00000 0.00473 0.00473 0.17298 D20 -2.99134 0.00008 0.00000 0.00689 0.00689 -2.98445 D21 -0.00647 0.00001 0.00000 -0.00012 -0.00012 -0.00659 D22 -3.14007 0.00000 0.00000 0.00009 0.00009 -3.13998 D23 3.12095 0.00000 0.00000 -0.00033 -0.00033 3.12062 D24 -0.01265 0.00000 0.00000 -0.00012 -0.00012 -0.01277 D25 -0.00220 0.00000 0.00000 -0.00003 -0.00003 -0.00222 D26 -3.13744 0.00000 0.00000 -0.00001 -0.00001 -3.13745 D27 3.13137 0.00000 0.00000 -0.00024 -0.00024 3.13113 D28 -0.00387 0.00000 0.00000 -0.00022 -0.00022 -0.00410 D29 3.12029 0.00139 0.00000 0.00933 0.00935 3.12964 D30 0.11989 -0.00134 0.00000 -0.01163 -0.01165 0.10824 D31 -0.00292 0.00125 0.00000 0.00712 0.00713 0.00421 D32 -3.00333 -0.00147 0.00000 -0.01384 -0.01386 -3.01719 D33 0.87964 -0.00486 0.00000 0.00000 0.00000 0.87965 D34 -2.40030 -0.00216 0.00000 0.02106 0.02105 -2.37925 D35 -2.39887 -0.00216 0.00000 0.02065 0.02064 -2.37823 D36 0.60437 0.00054 0.00000 0.04171 0.04169 0.64606 D37 3.11828 0.00138 0.00000 0.00917 0.00919 3.12747 D38 -0.00358 0.00125 0.00000 0.00669 0.00670 0.00312 D39 0.11930 -0.00134 0.00000 -0.01221 -0.01223 0.10708 D40 -3.00256 -0.00147 0.00000 -0.01469 -0.01471 -3.01727 D41 0.17359 -0.00005 0.00000 0.00095 0.00094 0.17453 D42 -2.96782 -0.00004 0.00000 0.00154 0.00154 -2.96628 D43 -2.98733 0.00007 0.00000 0.00337 0.00337 -2.98396 D44 0.15445 0.00009 0.00000 0.00397 0.00397 0.15842 D45 -3.12878 0.00001 0.00000 0.00061 0.00061 -3.12817 D46 0.02708 0.00002 0.00000 0.00071 0.00071 0.02779 D47 0.01262 0.00000 0.00000 0.00002 0.00002 0.01265 D48 -3.11470 0.00001 0.00000 0.00011 0.00011 -3.11458 D49 3.13038 -0.00002 0.00000 -0.00071 -0.00071 3.12968 D50 -0.00579 -0.00002 0.00000 -0.00067 -0.00067 -0.00646 D51 -0.01103 -0.00001 0.00000 -0.00014 -0.00014 -0.01117 D52 3.13598 -0.00001 0.00000 -0.00011 -0.00011 3.13587 D53 -0.00612 0.00000 0.00000 -0.00013 -0.00013 -0.00625 D54 -3.13978 0.00000 0.00000 0.00011 0.00011 -3.13966 D55 3.12127 0.00000 0.00000 -0.00022 -0.00022 3.12105 D56 -0.01239 0.00000 0.00000 0.00002 0.00002 -0.01237 D57 -0.00240 0.00000 0.00000 0.00035 0.00035 -0.00204 D58 -3.13771 0.00000 0.00000 -0.00016 -0.00016 -3.13786 D59 3.13123 0.00000 0.00000 0.00011 0.00011 3.13134 D60 -0.00407 0.00000 0.00000 -0.00040 -0.00040 -0.00448 D61 0.00401 0.00000 0.00000 -0.00047 -0.00047 0.00354 D62 -3.13695 0.00000 0.00000 -0.00020 -0.00020 -3.13715 D63 3.13931 -0.00001 0.00000 0.00004 0.00004 3.13935 D64 -0.00165 0.00000 0.00000 0.00031 0.00031 -0.00134 D65 0.00287 0.00001 0.00000 0.00037 0.00037 0.00323 D66 3.13901 0.00001 0.00000 0.00033 0.00033 3.13934 D67 -3.13936 0.00000 0.00000 0.00010 0.00010 -3.13926 D68 -0.00322 0.00000 0.00000 0.00006 0.00006 -0.00316 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.036166 0.001800 NO RMS Displacement 0.012258 0.001200 NO Predicted change in Energy=-2.849539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185342 0.688654 -0.004315 2 6 0 0.217328 0.779763 1.385886 3 6 0 1.222632 0.143066 2.136939 4 6 0 2.191526 -0.604067 1.438683 5 6 0 2.161681 -0.693956 0.050560 6 6 0 1.159669 -0.047405 -0.679772 7 1 0 1.137140 -0.122887 -1.763501 8 1 0 2.919342 -1.277709 -0.465909 9 1 0 2.966639 -1.129734 1.988808 10 6 0 1.213806 0.284956 3.596687 11 6 0 2.181425 -0.089352 4.460140 12 6 0 2.115552 0.094262 5.908182 13 6 0 1.072524 -0.278846 6.679416 14 6 0 0.948732 -0.139662 8.134121 15 6 0 1.850356 0.604761 8.919836 16 6 0 1.694137 0.690360 10.299806 17 6 0 0.629818 0.041914 10.934061 18 6 0 -0.278873 -0.691992 10.170598 19 6 0 -0.120535 -0.778596 8.788829 20 1 0 -0.831147 -1.354009 8.199696 21 1 0 -1.112864 -1.197345 10.650603 22 1 0 0.509201 0.113978 12.011530 23 1 0 2.401640 1.272300 10.884910 24 1 0 2.672677 1.131628 8.444204 25 1 0 0.224142 -0.751734 6.185178 26 1 0 3.026429 0.461985 6.381978 27 1 0 3.131040 -0.459382 4.071900 28 1 0 0.324806 0.760109 4.010890 29 1 0 -0.543942 1.356789 1.906136 30 1 0 -0.601545 1.192148 -0.559879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393551 0.000000 3 C 2.441025 1.407160 0.000000 4 C 2.788933 2.411479 1.408732 0.000000 5 C 2.412579 2.781268 2.436267 1.391351 0.000000 6 C 1.395471 2.416435 2.823846 2.421250 1.398371 7 H 2.158530 3.402861 3.910431 3.405473 2.160237 8 H 3.399177 3.868231 3.416467 2.147320 1.086995 9 H 3.874878 3.401235 2.164145 1.086168 2.143516 10 C 3.766686 2.474963 1.466654 2.530469 3.798914 11 C 4.951868 3.750209 2.523997 3.065001 4.450879 12 C 6.247930 4.952204 3.875817 4.524362 5.910596 13 C 6.811417 5.465663 4.564497 5.368725 6.730550 14 C 8.216022 6.849743 6.010087 6.825621 8.192829 15 C 9.078534 7.710889 6.827509 7.585862 8.969261 16 C 10.413999 9.035869 8.194769 8.968970 10.352872 17 C 10.966490 9.585521 8.817654 9.644606 11.015385 18 C 10.278644 8.920955 8.215322 9.075072 10.410162 19 C 8.919964 7.572727 6.848444 7.707186 9.031777 20 H 8.515370 7.216668 6.573908 7.443807 8.706383 21 H 10.898147 9.566261 8.929374 9.804613 11.105717 22 H 12.033938 10.650482 9.900373 10.729907 12.101580 23 H 11.127796 9.759368 8.899001 9.633073 11.013940 24 H 8.818193 7.481470 6.546868 7.233358 8.605064 25 H 6.355002 5.037731 4.264491 5.140196 6.433578 26 H 6.993417 5.740467 4.623391 5.125396 6.493907 27 H 5.158551 4.152092 2.783710 2.799544 4.143169 28 H 4.018262 2.627277 2.167608 3.458593 4.601372 29 H 2.151298 1.087727 2.155731 3.397978 3.868993 30 H 1.086899 2.150957 3.420675 3.875807 3.400800 6 7 8 9 10 6 C 0.000000 7 H 1.086588 0.000000 8 H 2.157738 2.488695 0.000000 9 H 3.399690 4.294255 2.459628 0.000000 10 C 4.289696 5.376227 4.674982 2.767498 0.000000 11 C 5.240652 6.310733 5.120807 2.794000 1.349794 12 C 6.658447 7.736870 6.569430 4.193328 2.488477 13 C 7.363342 8.444604 7.447424 5.129667 3.137045 14 C 8.816900 9.899429 8.896009 6.543475 4.564962 15 C 9.646493 10.731814 9.632166 7.231439 5.370604 16 C 11.017308 12.103511 11.012495 8.602598 6.732524 17 C 11.626256 12.708761 11.702249 9.319391 7.364589 18 C 10.964279 12.031279 11.122361 8.812868 6.811669 19 C 9.582690 10.647223 9.753980 7.476243 5.465340 20 H 9.193232 10.230108 9.442706 7.283448 5.296767 21 H 11.613103 12.662028 11.825480 9.574633 7.574190 22 H 12.708985 13.791370 12.784055 10.394267 8.446023 23 H 11.705810 12.787799 11.645241 9.231989 7.450100 24 H 9.323425 10.398505 9.233410 6.846335 5.132600 25 H 6.964110 8.025615 7.195673 5.027294 2.958792 26 H 7.322061 8.382142 7.066226 4.673016 3.327880 27 H 5.160854 6.175821 4.615862 2.194464 2.110842 28 H 4.832328 5.897725 5.561120 3.826173 1.089796 29 H 3.400143 4.299035 4.955957 4.302767 2.663919 30 H 2.157021 2.490190 4.301821 4.961741 4.625530 11 12 13 14 15 11 C 0.000000 12 C 1.461122 0.000000 13 C 2.488123 1.349785 0.000000 14 C 3.875591 2.524084 1.466583 0.000000 15 C 4.525515 3.066105 2.530863 1.408701 0.000000 16 C 5.911608 4.451886 3.799077 2.436135 1.391420 17 C 6.658556 5.241146 4.289625 2.823887 2.421490 18 C 6.247045 4.951733 3.766340 2.441172 2.789192 19 C 4.950921 3.749679 2.474421 1.407199 2.411482 20 H 4.965806 4.003944 2.662929 2.155669 3.397917 21 H 7.099424 5.880602 4.624921 3.420753 3.876057 22 H 7.737000 6.311230 5.376159 3.910476 3.405604 23 H 6.571169 5.122250 4.675338 3.416346 2.147333 24 H 4.195818 2.796056 2.768466 2.164328 1.086290 25 H 2.691740 2.090423 1.089792 2.167497 3.458758 26 H 2.170591 1.090596 2.110697 2.783669 2.800760 27 H 1.090606 2.170177 3.327044 4.622373 5.125918 28 H 2.090560 2.692552 2.959651 4.266135 5.142876 29 H 4.005232 4.968225 5.298346 6.576872 7.449174 30 H 5.881135 7.100970 7.574544 8.930997 9.809273 16 17 18 19 20 16 C 0.000000 17 C 1.398405 0.000000 18 C 2.412542 1.395426 0.000000 19 C 2.780992 2.416255 1.393505 0.000000 20 H 3.868716 3.399966 2.151215 1.087726 0.000000 21 H 3.400844 2.157093 1.086889 2.150877 2.472014 22 H 2.160159 1.086592 2.158629 3.402802 4.299023 23 H 1.086997 2.157689 3.399094 3.867958 4.955682 24 H 2.143716 3.400021 3.875264 3.401434 4.302901 25 H 4.601161 4.831805 4.017483 2.626504 2.352585 26 H 4.144458 5.161557 5.158520 4.151548 4.634957 27 H 6.494106 7.320974 6.991118 5.737948 5.791199 28 H 6.436644 6.967003 6.357281 5.039309 4.832372 29 H 8.712452 9.198372 8.518750 7.218767 6.858558 30 H 11.111017 11.616796 10.899414 9.566270 9.125009 21 22 23 24 25 21 H 0.000000 22 H 2.490539 0.000000 23 H 4.301836 2.488435 0.000000 24 H 4.962120 4.294421 2.459735 0.000000 25 H 4.682540 5.897211 5.561088 3.826954 0.000000 26 H 6.173191 6.176521 4.617724 2.196893 3.060172 27 H 7.863501 8.380961 7.067380 4.675303 3.605755 28 H 7.069958 8.028806 7.199147 5.030387 2.650156 29 H 9.127594 10.235853 9.449973 7.289971 4.831772 30 H 11.473710 12.666354 11.832529 9.581111 7.067972 26 27 28 29 30 26 H 0.000000 27 H 2.489241 0.000000 28 H 3.606895 3.060364 0.000000 29 H 5.794945 4.636217 2.353878 0.000000 30 H 7.866683 6.173582 4.683665 2.472176 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3045220 0.1508391 0.1467306 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5200187820 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000606 0.001184 0.000076 Rot= 1.000000 -0.000061 -0.000009 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109105806 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003332 0.000001001 -0.000026774 2 6 0.000017173 0.000026020 0.000031132 3 6 -0.000017623 -0.000036603 -0.000025122 4 6 0.000016819 0.000015669 0.000021624 5 6 -0.000028055 -0.000008469 -0.000022323 6 6 0.000016060 0.000005479 0.000012201 7 1 0.000002311 -0.000003209 -0.000006757 8 1 -0.000003886 -0.000000831 -0.000001902 9 1 0.000004477 0.000002204 0.000011047 10 6 -0.001799428 -0.003818607 0.000388449 11 6 0.001873921 0.007859441 -0.000856708 12 6 0.001692040 -0.007853170 0.001048206 13 6 -0.001734040 0.003859195 -0.000565143 14 6 -0.000001753 -0.000037205 0.000044029 15 6 0.000014390 0.000001901 -0.000015053 16 6 -0.000023165 0.000034648 0.000008340 17 6 0.000035031 -0.000040305 -0.000001301 18 6 -0.000019883 0.000023618 0.000005515 19 6 0.000009059 0.000002818 -0.000038148 20 1 -0.000000955 0.000000300 0.000004051 21 1 -0.000001355 0.000006111 0.000012522 22 1 -0.000017576 0.000001687 0.000001783 23 1 0.000000518 -0.000002315 -0.000000253 24 1 -0.000007374 -0.000007365 -0.000008945 25 1 -0.000016065 0.000007190 -0.000004615 26 1 0.000011499 0.000013803 0.000002783 27 1 -0.000002993 -0.000027945 -0.000015370 28 1 -0.000023067 -0.000015766 -0.000001587 29 1 0.000004848 -0.000004409 0.000000252 30 1 0.000002404 -0.000004885 -0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.007859441 RMS 0.001365702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004404706 RMS 0.000517828 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-05 DEPred=-2.85D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 9.4145D-01 1.8456D-01 Trust test= 9.96D-01 RLast= 6.15D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00224 0.01375 0.01805 0.01836 Eigenvalues --- 0.01990 0.02001 0.02051 0.02063 0.02066 Eigenvalues --- 0.02087 0.02097 0.02122 0.02129 0.02133 Eigenvalues --- 0.02148 0.02163 0.02165 0.02170 0.02192 Eigenvalues --- 0.02228 0.02339 0.02545 0.02586 0.02790 Eigenvalues --- 0.02827 0.13034 0.14363 0.15553 0.15827 Eigenvalues --- 0.15971 0.15979 0.15996 0.15998 0.16001 Eigenvalues --- 0.16002 0.16020 0.16048 0.16064 0.16155 Eigenvalues --- 0.18639 0.20931 0.21724 0.21929 0.21988 Eigenvalues --- 0.22014 0.22412 0.22582 0.23108 0.23769 Eigenvalues --- 0.26863 0.27366 0.34054 0.34793 0.34867 Eigenvalues --- 0.35000 0.35072 0.35077 0.35140 0.35164 Eigenvalues --- 0.35166 0.35177 0.35184 0.35214 0.35221 Eigenvalues --- 0.35368 0.35561 0.37254 0.39251 0.41247 Eigenvalues --- 0.41356 0.42009 0.42193 0.43901 0.44841 Eigenvalues --- 0.45139 0.45328 0.45814 0.46419 0.47069 Eigenvalues --- 0.47244 0.55165 0.555081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.09119402D-07 EMin= 2.05269943D-03 Quartic linear search produced a step of 0.00371. Iteration 1 RMS(Cart)= 0.00131938 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 0.00002 0.00000 0.00004 0.00004 2.63347 R2 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R3 2.05394 0.00000 0.00000 0.00000 -0.00001 2.05394 R4 2.65915 -0.00001 0.00000 -0.00002 -0.00002 2.65913 R5 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05550 R6 2.66212 -0.00001 0.00000 -0.00004 -0.00004 2.66208 R7 2.77157 0.00001 0.00000 0.00003 0.00004 2.77161 R8 2.62927 0.00002 0.00000 0.00006 0.00006 2.62933 R9 2.05256 0.00001 0.00000 0.00003 0.00003 2.05259 R10 2.64254 -0.00001 0.00000 -0.00003 -0.00003 2.64251 R11 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05412 R12 2.05335 0.00001 0.00000 0.00002 0.00002 2.05337 R13 2.55074 0.00000 0.00000 -0.00004 -0.00004 2.55070 R14 2.05942 0.00001 0.00000 0.00004 0.00004 2.05945 R15 2.76112 -0.00001 0.00001 -0.00002 -0.00001 2.76111 R16 2.06095 0.00001 0.00000 0.00004 0.00004 2.06099 R17 2.55072 -0.00003 0.00000 -0.00007 -0.00008 2.55065 R18 2.06093 0.00002 0.00000 0.00004 0.00005 2.06097 R19 2.77144 0.00001 0.00000 0.00005 0.00006 2.77150 R20 2.05941 0.00001 0.00000 0.00004 0.00003 2.05944 R21 2.66206 -0.00001 0.00000 -0.00002 -0.00002 2.66204 R22 2.65922 -0.00001 0.00000 -0.00006 -0.00006 2.65916 R23 2.62940 0.00001 0.00000 0.00003 0.00003 2.62943 R24 2.05279 0.00000 0.00000 -0.00002 -0.00002 2.05277 R25 2.64260 0.00000 0.00000 0.00001 0.00001 2.64261 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63697 0.00000 0.00000 -0.00001 -0.00001 2.63696 R28 2.05336 0.00000 0.00000 0.00001 0.00001 2.05337 R29 2.63334 0.00002 0.00000 0.00005 0.00005 2.63339 R30 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09593 -0.00001 0.00000 -0.00004 -0.00004 2.09590 A2 2.09007 0.00001 0.00000 0.00003 0.00003 2.09010 A3 2.09718 0.00000 0.00000 0.00000 0.00000 2.09719 A4 2.11679 0.00000 0.00000 -0.00001 -0.00001 2.11679 A5 2.08951 0.00000 0.00000 0.00002 0.00002 2.08953 A6 2.07687 0.00000 0.00000 -0.00001 -0.00001 2.07686 A7 2.05644 0.00001 0.00000 0.00007 0.00007 2.05651 A8 2.07505 -0.00002 0.00000 -0.00006 -0.00006 2.07499 A9 2.15170 0.00001 0.00000 -0.00001 -0.00001 2.15169 A10 2.11067 -0.00001 0.00000 -0.00007 -0.00007 2.11059 A11 2.09029 0.00000 0.00000 -0.00003 -0.00003 2.09026 A12 2.08214 0.00001 0.00000 0.00010 0.00010 2.08224 A13 2.10199 0.00001 0.00000 0.00004 0.00003 2.10202 A14 2.08722 0.00000 0.00000 0.00000 0.00000 2.08722 A15 2.09394 -0.00001 0.00000 -0.00003 -0.00003 2.09391 A16 2.08447 0.00000 0.00000 0.00002 0.00002 2.08449 A17 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A18 2.09860 0.00000 0.00000 -0.00002 -0.00002 2.09859 A19 2.22124 0.00001 0.00000 -0.00003 -0.00004 2.22120 A20 2.01017 -0.00001 0.00000 -0.00007 -0.00007 2.01010 A21 2.05167 0.00000 0.00000 0.00011 0.00011 2.05178 A22 2.17341 0.00010 0.00000 0.00024 0.00023 2.17364 A23 2.08352 0.00019 0.00001 -0.00018 -0.00017 2.08336 A24 2.02049 -0.00007 0.00000 -0.00003 -0.00003 2.02046 A25 2.17288 0.00011 0.00000 0.00027 0.00027 2.17315 A26 2.02113 -0.00009 0.00000 -0.00023 -0.00023 2.02090 A27 2.08331 0.00020 0.00001 -0.00008 -0.00006 2.08325 A28 2.22149 0.00001 0.00000 0.00000 0.00000 2.22149 A29 2.05147 0.00000 0.00000 0.00004 0.00004 2.05151 A30 2.01010 -0.00001 0.00000 -0.00004 -0.00004 2.01006 A31 2.15240 -0.00002 0.00000 -0.00010 -0.00010 2.15230 A32 2.07434 0.00000 0.00000 0.00002 0.00002 2.07436 A33 2.05644 0.00002 0.00000 0.00008 0.00008 2.05652 A34 2.11043 0.00000 0.00000 -0.00002 -0.00003 2.11040 A35 2.09047 -0.00001 0.00000 -0.00009 -0.00009 2.09038 A36 2.08220 0.00001 0.00000 0.00012 0.00012 2.08232 A37 2.10220 -0.00001 0.00000 -0.00004 -0.00004 2.10217 A38 2.08714 0.00000 0.00000 0.00003 0.00003 2.08717 A39 2.09381 0.00000 0.00000 0.00001 0.00001 2.09382 A40 2.08443 0.00001 0.00000 0.00003 0.00003 2.08447 A41 2.09842 0.00001 0.00000 0.00006 0.00006 2.09848 A42 2.10032 -0.00002 0.00000 -0.00010 -0.00010 2.10022 A43 2.09579 0.00000 0.00000 0.00001 0.00001 2.09579 A44 2.09738 -0.00001 0.00000 -0.00008 -0.00008 2.09730 A45 2.09002 0.00001 0.00000 0.00008 0.00008 2.09009 A46 2.11701 -0.00001 0.00000 -0.00006 -0.00006 2.11695 A47 2.07672 0.00001 0.00000 0.00006 0.00006 2.07678 A48 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 D1 0.00312 0.00000 0.00000 -0.00006 -0.00006 0.00306 D2 3.13940 0.00000 0.00000 0.00007 0.00007 3.13947 D3 -3.13943 0.00000 0.00000 -0.00012 -0.00012 -3.13954 D4 -0.00314 0.00000 0.00000 0.00001 0.00001 -0.00313 D5 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D6 3.13917 0.00000 0.00000 -0.00008 -0.00008 3.13909 D7 -3.13669 0.00000 0.00000 0.00006 0.00006 -3.13663 D8 -0.00147 0.00000 0.00000 -0.00002 -0.00002 -0.00149 D9 -0.01157 0.00001 0.00000 0.00024 0.00024 -0.01133 D10 3.13088 0.00000 0.00000 -0.00019 -0.00019 3.13070 D11 3.13530 0.00000 0.00000 0.00011 0.00011 3.13541 D12 -0.00544 -0.00001 0.00000 -0.00032 -0.00031 -0.00575 D13 0.01327 -0.00001 0.00000 -0.00038 -0.00038 0.01289 D14 -3.11388 -0.00001 0.00000 -0.00020 -0.00020 -3.11408 D15 -3.12922 0.00000 0.00000 0.00007 0.00007 -3.12915 D16 0.02682 0.00000 0.00000 0.00024 0.00025 0.02706 D17 -2.96952 0.00001 0.00002 0.00164 0.00166 -2.96786 D18 0.15624 0.00001 0.00002 0.00179 0.00181 0.15805 D19 0.17298 0.00000 0.00002 0.00119 0.00121 0.17419 D20 -2.98445 0.00000 0.00003 0.00134 0.00136 -2.98309 D21 -0.00659 0.00001 0.00000 0.00034 0.00034 -0.00626 D22 -3.13998 0.00000 0.00000 0.00018 0.00018 -3.13980 D23 3.12062 0.00000 0.00000 0.00016 0.00016 3.12078 D24 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D25 -0.00222 0.00000 0.00000 -0.00014 -0.00014 -0.00236 D26 -3.13745 0.00000 0.00000 -0.00006 -0.00006 -3.13751 D27 3.13113 0.00000 0.00000 0.00001 0.00001 3.13115 D28 -0.00410 0.00000 0.00000 0.00010 0.00010 -0.00400 D29 3.12964 0.00111 0.00003 -0.00022 -0.00018 3.12946 D30 0.10824 -0.00113 -0.00004 -0.00046 -0.00051 0.10774 D31 0.00421 0.00110 0.00003 -0.00036 -0.00034 0.00388 D32 -3.01719 -0.00113 -0.00005 -0.00061 -0.00066 -3.01785 D33 0.87965 -0.00440 0.00000 0.00000 0.00000 0.87965 D34 -2.37925 -0.00224 0.00008 -0.00033 -0.00025 -2.37951 D35 -2.37823 -0.00223 0.00008 0.00023 0.00030 -2.37792 D36 0.64606 -0.00006 0.00015 -0.00011 0.00005 0.64611 D37 3.12747 0.00110 0.00003 -0.00070 -0.00067 3.12680 D38 0.00312 0.00110 0.00002 -0.00054 -0.00051 0.00261 D39 0.10708 -0.00112 -0.00005 -0.00035 -0.00040 0.10668 D40 -3.01727 -0.00112 -0.00005 -0.00019 -0.00024 -3.01751 D41 0.17453 0.00001 0.00000 0.00107 0.00108 0.17561 D42 -2.96628 0.00000 0.00001 0.00070 0.00071 -2.96557 D43 -2.98396 0.00000 0.00001 0.00091 0.00092 -2.98304 D44 0.15842 0.00000 0.00001 0.00054 0.00056 0.15897 D45 -3.12817 -0.00001 0.00000 -0.00020 -0.00020 -3.12837 D46 0.02779 0.00000 0.00000 -0.00009 -0.00008 0.02770 D47 0.01265 0.00000 0.00000 0.00017 0.00017 0.01281 D48 -3.11458 0.00000 0.00000 0.00028 0.00028 -3.11430 D49 3.12968 0.00000 0.00000 0.00013 0.00012 3.12980 D50 -0.00646 0.00000 0.00000 0.00017 0.00017 -0.00630 D51 -0.01117 0.00000 0.00000 -0.00022 -0.00022 -0.01140 D52 3.13587 0.00000 0.00000 -0.00018 -0.00018 3.13569 D53 -0.00625 0.00001 0.00000 0.00025 0.00025 -0.00600 D54 -3.13966 0.00000 0.00000 -0.00002 -0.00002 -3.13968 D55 3.12105 0.00000 0.00000 0.00013 0.00013 3.12118 D56 -0.01237 0.00000 0.00000 -0.00013 -0.00013 -0.01250 D57 -0.00204 -0.00001 0.00000 -0.00060 -0.00060 -0.00265 D58 -3.13786 0.00000 0.00000 0.00006 0.00006 -3.13781 D59 3.13134 -0.00001 0.00000 -0.00034 -0.00034 3.13100 D60 -0.00448 0.00001 0.00000 0.00032 0.00032 -0.00416 D61 0.00354 0.00001 0.00000 0.00054 0.00054 0.00408 D62 -3.13715 0.00001 0.00000 0.00035 0.00035 -3.13679 D63 3.13935 0.00000 0.00000 -0.00011 -0.00011 3.13924 D64 -0.00134 -0.00001 0.00000 -0.00031 -0.00030 -0.00164 D65 0.00323 0.00000 0.00000 -0.00013 -0.00013 0.00310 D66 3.13934 0.00000 0.00000 -0.00017 -0.00017 3.13917 D67 -3.13926 0.00000 0.00000 0.00006 0.00006 -3.13920 D68 -0.00316 0.00000 0.00000 0.00002 0.00002 -0.00314 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003948 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.134694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186644 0.689700 -0.005146 2 6 0 0.218000 0.780663 1.385100 3 6 0 1.222220 0.142821 2.136613 4 6 0 2.190870 -0.605064 1.438866 5 6 0 2.161540 -0.694933 0.050700 6 6 0 1.160592 -0.047312 -0.680115 7 1 0 1.138534 -0.122766 -1.763865 8 1 0 2.918870 -1.279401 -0.465438 9 1 0 2.965217 -1.131424 1.989433 10 6 0 1.212860 0.284842 3.596364 11 6 0 2.180392 -0.088934 4.460110 12 6 0 2.114419 0.094811 5.908123 13 6 0 1.071698 -0.278430 6.679638 14 6 0 0.948495 -0.139666 8.134463 15 6 0 1.849845 0.605516 8.919756 16 6 0 1.694184 0.690932 10.299815 17 6 0 0.630868 0.041278 10.934526 18 6 0 -0.277777 -0.693030 10.171404 19 6 0 -0.120037 -0.779397 8.789527 20 1 0 -0.830521 -1.355259 8.200681 21 1 0 -1.111146 -1.199008 10.651841 22 1 0 0.510567 0.113184 12.012048 23 1 0 2.401446 1.273445 10.884640 24 1 0 2.671380 1.133153 8.443643 25 1 0 0.223111 -0.751251 6.185647 26 1 0 3.025368 0.462673 6.381725 27 1 0 3.130081 -0.458973 4.071992 28 1 0 0.323389 0.759487 4.010192 29 1 0 -0.542977 1.358359 1.905022 30 1 0 -0.599456 1.193984 -0.561102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393571 0.000000 3 C 2.441030 1.407150 0.000000 4 C 2.788997 2.411502 1.408710 0.000000 5 C 2.412579 2.781250 2.436224 1.391382 0.000000 6 C 1.395472 2.416429 2.823810 2.421288 1.398355 7 H 2.158539 3.402873 3.910406 3.405512 2.160223 8 H 3.399159 3.868210 3.416431 2.147344 1.086991 9 H 3.874958 3.401249 2.164116 1.086182 2.143620 10 C 3.766684 2.474929 1.466673 2.530461 3.798906 11 C 4.951748 3.750049 2.523973 3.065030 4.450897 12 C 6.247956 4.952225 3.875901 4.524370 5.910611 13 C 6.812263 5.466499 4.564995 5.368884 6.730828 14 C 8.217147 6.850878 6.010734 6.825768 8.193109 15 C 9.078943 7.711332 6.827813 7.585876 8.969307 16 C 10.414649 9.036555 8.195184 8.968987 10.352942 17 C 10.967871 9.586902 8.818349 9.644631 11.015563 18 C 10.280554 8.922819 8.216234 9.075195 10.410520 19 C 8.921803 7.574536 6.849336 7.707327 9.032155 20 H 8.517751 7.218982 6.575022 7.444040 8.706931 21 H 10.900589 9.568606 8.930521 9.804845 11.106248 22 H 12.035375 10.651908 9.901088 10.729933 12.101761 23 H 11.128052 9.759690 8.899262 9.633057 11.013915 24 H 8.817743 7.481066 6.546712 7.233200 8.604843 25 H 6.356382 5.039052 4.265239 5.140561 6.434148 26 H 6.992998 5.740096 4.623270 5.125262 6.493700 27 H 5.158132 4.151663 2.783484 2.799431 4.143011 28 H 4.018272 2.627292 2.167595 3.458496 4.601273 29 H 2.151324 1.087722 2.155710 3.397977 3.868970 30 H 1.086896 2.150993 3.420689 3.875869 3.400794 6 7 8 9 10 6 C 0.000000 7 H 1.086598 0.000000 8 H 2.157700 2.488637 0.000000 9 H 3.399772 4.294346 2.459763 0.000000 10 C 4.289677 5.376219 4.674993 2.767452 0.000000 11 C 5.240575 6.310664 5.120896 2.794097 1.349771 12 C 6.658442 7.736866 6.569465 4.193285 2.488603 13 C 7.363917 8.445202 7.447556 5.129428 3.137479 14 C 8.817612 9.900167 8.896048 6.543099 4.565571 15 C 9.646697 10.732014 9.632112 7.231209 5.370948 16 C 11.017649 12.103852 11.012390 8.602265 6.732967 17 C 11.627051 12.709594 11.702064 9.318750 7.365233 18 C 10.965460 12.032530 11.122265 8.812142 6.812443 19 C 9.583844 10.648439 9.753939 7.475560 5.466091 20 H 9.194769 10.231735 9.442738 7.282673 5.297647 21 H 11.614663 12.663693 11.825454 9.573850 7.575128 22 H 12.709810 13.792237 12.783851 10.393612 8.446681 23 H 11.705882 12.787848 11.645129 9.231790 7.450439 24 H 9.323032 10.398085 9.233276 6.846274 5.132545 25 H 6.965133 8.026689 7.196039 5.027115 2.959304 26 H 7.321684 8.381738 7.066103 4.673007 3.327919 27 H 5.160511 6.175478 4.615840 2.194635 2.110739 28 H 4.832267 5.897675 5.561011 3.825998 1.089816 29 H 3.400146 4.299064 4.955930 4.302740 2.663839 30 H 2.157023 2.490196 4.301790 4.961818 4.625533 11 12 13 14 15 11 C 0.000000 12 C 1.461115 0.000000 13 C 2.488256 1.349744 0.000000 14 C 3.875696 2.524074 1.466612 0.000000 15 C 4.525480 3.066065 2.530811 1.408692 0.000000 16 C 5.911578 4.451845 3.799057 2.436123 1.391435 17 C 6.658532 5.241041 4.289594 2.823823 2.421481 18 C 6.247112 4.951652 3.766352 2.441123 2.789197 19 C 4.951017 3.749603 2.474436 1.407169 2.411510 20 H 4.965989 4.003897 2.663000 2.155678 3.397951 21 H 7.099579 5.880569 4.625005 3.420748 3.876067 22 H 7.736985 6.311147 5.376135 3.910419 3.405632 23 H 6.571114 5.122235 4.675317 3.416347 2.147362 24 H 4.195605 2.795929 2.768260 2.164254 1.086280 25 H 2.692043 2.090427 1.089810 2.167510 3.458675 26 H 2.170452 1.090620 2.110643 2.783578 2.800689 27 H 1.090630 2.170167 3.327064 4.622223 5.125715 28 H 2.090623 2.692902 2.960267 4.267183 5.143695 29 H 4.004981 4.968211 5.299359 6.578335 7.449755 30 H 5.880987 7.100998 7.575558 8.932392 9.809793 16 17 18 19 20 16 C 0.000000 17 C 1.398409 0.000000 18 C 2.412565 1.395421 0.000000 19 C 2.781050 2.416275 1.393530 0.000000 20 H 3.868772 3.399982 2.151237 1.087724 0.000000 21 H 3.400834 2.157043 1.086894 2.150950 2.472114 22 H 2.160204 1.086599 2.158573 3.402794 4.298995 23 H 1.086996 2.157700 3.399113 3.868015 4.955737 24 H 2.143793 3.400056 3.875259 3.401396 4.302852 25 H 4.601123 4.831792 4.017528 2.626544 2.352728 26 H 4.144343 5.161317 5.158302 4.151364 4.634798 27 H 6.493833 7.320566 6.990787 5.737689 5.791008 28 H 6.437635 6.968269 6.358596 5.040519 4.833618 29 H 8.713374 9.200247 8.521243 7.221168 6.861612 30 H 11.111857 11.618601 10.901880 9.568612 9.128027 21 22 23 24 25 21 H 0.000000 22 H 2.490375 0.000000 23 H 4.301805 2.488509 0.000000 24 H 4.962118 4.294527 2.459881 0.000000 25 H 4.682693 5.897188 5.561032 3.826689 0.000000 26 H 6.172991 6.176317 4.617670 2.196896 3.060181 27 H 7.863210 8.380555 7.067132 4.675104 3.606028 28 H 7.071428 8.030096 7.200036 5.030723 2.650470 29 H 9.130705 10.237791 9.450416 7.289469 4.833331 30 H 11.476861 12.668243 11.832867 9.580579 7.069596 26 27 28 29 30 26 H 0.000000 27 H 2.489029 0.000000 28 H 3.607348 3.060389 0.000000 29 H 5.794498 4.635710 2.353928 0.000000 30 H 7.866195 6.173109 4.683712 2.472242 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3054245 0.1508097 0.1467185 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5059097021 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000065 0.000036 0.000016 Rot= 1.000000 -0.000003 -0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109105920 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001080 -0.000000485 -0.000004917 2 6 -0.000003151 0.000001421 0.000004436 3 6 0.000006098 0.000005922 -0.000004995 4 6 0.000001651 -0.000002978 -0.000000945 5 6 -0.000000558 -0.000001500 -0.000001730 6 6 0.000003820 -0.000000095 0.000003783 7 1 0.000002771 -0.000002238 0.000000201 8 1 -0.000000316 -0.000002973 -0.000001718 9 1 -0.000003565 -0.000000197 -0.000000614 10 6 -0.001839348 -0.003824379 0.000391442 11 6 0.001867410 0.007825190 -0.000881504 12 6 0.001756336 -0.007834891 0.001051166 13 6 -0.001777386 0.003824174 -0.000556558 14 6 -0.000007352 0.000005574 0.000002063 15 6 0.000001619 -0.000001557 0.000003241 16 6 0.000000527 0.000001052 0.000000920 17 6 -0.000000990 0.000008975 -0.000002174 18 6 -0.000001066 -0.000003892 -0.000002873 19 6 -0.000002191 -0.000003076 -0.000002164 20 1 -0.000001170 0.000003119 0.000001098 21 1 -0.000001092 0.000003782 0.000003000 22 1 -0.000004556 -0.000000890 -0.000000894 23 1 0.000000291 -0.000001489 -0.000000697 24 1 -0.000000269 0.000000001 -0.000001659 25 1 -0.000001757 -0.000000338 -0.000001571 26 1 -0.000000036 0.000004186 0.000005676 27 1 -0.000003397 -0.000003309 -0.000001075 28 1 0.000000409 0.000002199 0.000000518 29 1 0.000003293 -0.000000705 -0.000000484 30 1 0.000002896 -0.000000602 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007834891 RMS 0.001363530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004400946 RMS 0.000517290 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-07 DEPred=-1.13D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.09D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00199 0.00220 0.01366 0.01803 0.01849 Eigenvalues --- 0.01993 0.02021 0.02055 0.02062 0.02083 Eigenvalues --- 0.02090 0.02105 0.02127 0.02129 0.02133 Eigenvalues --- 0.02147 0.02164 0.02165 0.02174 0.02212 Eigenvalues --- 0.02267 0.02361 0.02563 0.02613 0.02823 Eigenvalues --- 0.02905 0.13123 0.14332 0.15108 0.15823 Eigenvalues --- 0.15934 0.15972 0.15997 0.15999 0.16001 Eigenvalues --- 0.16003 0.16020 0.16022 0.16063 0.16165 Eigenvalues --- 0.18139 0.20543 0.21668 0.21931 0.22010 Eigenvalues --- 0.22020 0.22300 0.22554 0.23107 0.23778 Eigenvalues --- 0.26863 0.27326 0.34100 0.34793 0.34868 Eigenvalues --- 0.35005 0.35066 0.35073 0.35114 0.35163 Eigenvalues --- 0.35168 0.35178 0.35184 0.35218 0.35221 Eigenvalues --- 0.35389 0.35543 0.37267 0.39218 0.41230 Eigenvalues --- 0.41404 0.42012 0.42194 0.43904 0.44820 Eigenvalues --- 0.45155 0.45313 0.45814 0.46416 0.47099 Eigenvalues --- 0.47158 0.55169 0.555161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.24656972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02676 -0.02676 Iteration 1 RMS(Cart)= 0.00057091 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 0.00000 0.00000 0.00001 0.00001 2.63348 R2 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65913 0.00000 0.00000 0.00000 0.00000 2.65913 R5 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 R6 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R7 2.77161 0.00001 0.00000 0.00002 0.00002 2.77163 R8 2.62933 0.00000 0.00000 0.00000 0.00001 2.62934 R9 2.05259 0.00000 0.00000 -0.00001 -0.00001 2.05258 R10 2.64251 0.00000 0.00000 -0.00001 -0.00001 2.64250 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.55070 0.00001 0.00000 0.00003 0.00002 2.55072 R14 2.05945 0.00000 0.00000 0.00001 0.00001 2.05946 R15 2.76111 -0.00001 0.00000 -0.00003 -0.00003 2.76107 R16 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R17 2.55065 0.00000 0.00000 0.00000 0.00000 2.55064 R18 2.06097 0.00000 0.00000 0.00001 0.00002 2.06099 R19 2.77150 0.00000 0.00000 0.00001 0.00001 2.77151 R20 2.05944 0.00000 0.00000 0.00001 0.00001 2.05945 R21 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R22 2.65916 0.00000 0.00000 0.00000 0.00000 2.65916 R23 2.62943 0.00000 0.00000 0.00000 0.00000 2.62943 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63696 0.00000 0.00000 0.00000 0.00000 2.63697 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63339 0.00000 0.00000 0.00000 0.00000 2.63339 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05550 A1 2.09590 0.00000 0.00000 0.00000 0.00000 2.09589 A2 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A3 2.09719 0.00000 0.00000 0.00000 0.00000 2.09718 A4 2.11679 0.00000 0.00000 -0.00001 -0.00001 2.11678 A5 2.08953 0.00000 0.00000 0.00001 0.00001 2.08954 A6 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A7 2.05651 0.00000 0.00000 0.00000 0.00001 2.05652 A8 2.07499 0.00000 0.00000 0.00000 0.00000 2.07499 A9 2.15169 0.00000 0.00000 0.00000 0.00000 2.15168 A10 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A11 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A12 2.08224 0.00000 0.00000 0.00001 0.00002 2.08226 A13 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10202 A14 2.08722 0.00000 0.00000 0.00002 0.00002 2.08724 A15 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A16 2.08449 0.00000 0.00000 0.00001 0.00001 2.08450 A17 2.10009 0.00000 0.00000 0.00001 0.00001 2.10010 A18 2.09859 0.00000 0.00000 -0.00002 -0.00002 2.09857 A19 2.22120 0.00001 0.00000 0.00001 0.00001 2.22121 A20 2.01010 0.00000 0.00000 0.00000 0.00000 2.01010 A21 2.05178 0.00000 0.00000 -0.00001 -0.00001 2.05177 A22 2.17364 0.00007 0.00001 0.00003 0.00004 2.17368 A23 2.08336 0.00021 0.00000 -0.00004 -0.00005 2.08331 A24 2.02046 -0.00007 0.00000 0.00002 0.00002 2.02047 A25 2.17315 0.00008 0.00001 0.00006 0.00007 2.17322 A26 2.02090 -0.00007 -0.00001 0.00001 0.00001 2.02091 A27 2.08325 0.00021 0.00000 -0.00006 -0.00006 2.08319 A28 2.22149 0.00000 0.00000 -0.00001 -0.00001 2.22148 A29 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 A30 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A31 2.15230 0.00000 0.00000 -0.00003 -0.00003 2.15227 A32 2.07436 0.00000 0.00000 0.00001 0.00001 2.07438 A33 2.05652 0.00000 0.00000 0.00002 0.00002 2.05654 A34 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A35 2.09038 0.00000 0.00000 -0.00002 -0.00002 2.09036 A36 2.08232 0.00000 0.00000 0.00002 0.00002 2.08234 A37 2.10217 0.00000 0.00000 -0.00002 -0.00002 2.10215 A38 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A39 2.09382 0.00000 0.00000 0.00001 0.00001 2.09384 A40 2.08447 0.00000 0.00000 0.00001 0.00002 2.08448 A41 2.09848 0.00000 0.00000 0.00002 0.00002 2.09850 A42 2.10022 -0.00001 0.00000 -0.00004 -0.00004 2.10018 A43 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A44 2.09730 0.00000 0.00000 -0.00003 -0.00003 2.09727 A45 2.09009 0.00000 0.00000 0.00003 0.00003 2.09012 A46 2.11695 0.00000 0.00000 -0.00002 -0.00002 2.11693 A47 2.07678 0.00000 0.00000 0.00001 0.00002 2.07680 A48 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 D1 0.00306 0.00000 0.00000 0.00003 0.00003 0.00309 D2 3.13947 0.00000 0.00000 0.00002 0.00002 3.13950 D3 -3.13954 0.00000 0.00000 0.00002 0.00001 -3.13953 D4 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D5 0.00395 0.00000 0.00000 0.00002 0.00003 0.00397 D6 3.13909 0.00000 0.00000 -0.00003 -0.00004 3.13905 D7 -3.13663 0.00000 0.00000 0.00004 0.00004 -3.13658 D8 -0.00149 0.00000 0.00000 -0.00002 -0.00002 -0.00150 D9 -0.01133 0.00000 0.00001 -0.00007 -0.00006 -0.01139 D10 3.13070 0.00000 -0.00001 0.00003 0.00003 3.13072 D11 3.13541 0.00000 0.00000 -0.00006 -0.00006 3.13536 D12 -0.00575 0.00000 -0.00001 0.00004 0.00003 -0.00572 D13 0.01289 0.00000 -0.00001 0.00005 0.00004 0.01293 D14 -3.11408 0.00000 -0.00001 0.00011 0.00010 -3.11398 D15 -3.12915 0.00000 0.00000 -0.00005 -0.00005 -3.12920 D16 0.02706 0.00000 0.00001 0.00000 0.00001 0.02707 D17 -2.96786 0.00000 0.00004 0.00042 0.00047 -2.96739 D18 0.15805 0.00000 0.00005 0.00028 0.00032 0.15838 D19 0.17419 0.00000 0.00003 0.00053 0.00056 0.17475 D20 -2.98309 0.00000 0.00004 0.00038 0.00042 -2.98267 D21 -0.00626 0.00000 0.00001 0.00001 0.00002 -0.00624 D22 -3.13980 0.00000 0.00000 0.00004 0.00004 -3.13976 D23 3.12078 0.00000 0.00000 -0.00005 -0.00005 3.12073 D24 -0.01276 0.00000 0.00000 -0.00002 -0.00002 -0.01278 D25 -0.00236 0.00000 0.00000 -0.00004 -0.00005 -0.00241 D26 -3.13751 0.00000 0.00000 0.00001 0.00001 -3.13750 D27 3.13115 0.00000 0.00000 -0.00007 -0.00007 3.13107 D28 -0.00400 0.00000 0.00000 -0.00002 -0.00001 -0.00401 D29 3.12946 0.00111 0.00000 -0.00007 -0.00007 3.12938 D30 0.10774 -0.00111 -0.00001 -0.00012 -0.00013 0.10761 D31 0.00388 0.00111 -0.00001 0.00008 0.00007 0.00395 D32 -3.01785 -0.00111 -0.00002 0.00003 0.00001 -3.01783 D33 0.87965 -0.00440 0.00000 0.00000 0.00000 0.87965 D34 -2.37951 -0.00223 -0.00001 0.00019 0.00019 -2.37932 D35 -2.37792 -0.00223 0.00001 0.00004 0.00005 -2.37788 D36 0.64611 -0.00006 0.00000 0.00024 0.00024 0.64634 D37 3.12680 0.00111 -0.00002 0.00015 0.00013 3.12693 D38 0.00261 0.00111 -0.00001 0.00018 0.00016 0.00278 D39 0.10668 -0.00111 -0.00001 -0.00006 -0.00007 0.10661 D40 -3.01751 -0.00111 -0.00001 -0.00003 -0.00003 -3.01754 D41 0.17561 0.00000 0.00003 0.00038 0.00041 0.17602 D42 -2.96557 0.00000 0.00002 0.00045 0.00047 -2.96510 D43 -2.98304 0.00000 0.00002 0.00036 0.00038 -2.98265 D44 0.15897 0.00000 0.00001 0.00043 0.00044 0.15941 D45 -3.12837 0.00000 -0.00001 0.00001 0.00000 -3.12837 D46 0.02770 0.00000 0.00000 0.00007 0.00007 0.02777 D47 0.01281 0.00000 0.00000 -0.00006 -0.00006 0.01275 D48 -3.11430 0.00000 0.00001 0.00000 0.00001 -3.11429 D49 3.12980 0.00000 0.00000 -0.00002 -0.00002 3.12979 D50 -0.00630 0.00000 0.00000 -0.00004 -0.00003 -0.00633 D51 -0.01140 0.00000 -0.00001 0.00005 0.00004 -0.01136 D52 3.13569 0.00000 0.00000 0.00003 0.00002 3.13571 D53 -0.00600 0.00000 0.00001 0.00001 0.00001 -0.00599 D54 -3.13968 0.00000 0.00000 0.00001 0.00001 -3.13968 D55 3.12118 0.00000 0.00000 -0.00006 -0.00005 3.12112 D56 -0.01250 0.00000 0.00000 -0.00006 -0.00006 -0.01257 D57 -0.00265 0.00000 -0.00002 0.00007 0.00006 -0.00259 D58 -3.13781 0.00000 0.00000 0.00001 0.00001 -3.13780 D59 3.13100 0.00000 -0.00001 0.00007 0.00006 3.13107 D60 -0.00416 0.00000 0.00001 0.00001 0.00001 -0.00414 D61 0.00408 0.00000 0.00001 -0.00009 -0.00008 0.00401 D62 -3.13679 0.00000 0.00001 -0.00004 -0.00003 -3.13683 D63 3.13924 0.00000 0.00000 -0.00002 -0.00003 3.13921 D64 -0.00164 0.00000 -0.00001 0.00002 0.00002 -0.00162 D65 0.00310 0.00000 0.00000 0.00003 0.00003 0.00313 D66 3.13917 0.00000 0.00000 0.00005 0.00004 3.13921 D67 -3.13920 0.00000 0.00000 -0.00002 -0.00002 -3.13922 D68 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001876 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.968904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187075 0.690303 -0.005257 2 6 0 0.218334 0.781159 1.385005 3 6 0 1.222212 0.142831 2.136563 4 6 0 2.190560 -0.605487 1.438864 5 6 0 2.161310 -0.695272 0.050687 6 6 0 1.160753 -0.047115 -0.680173 7 1 0 1.138758 -0.122519 -1.763929 8 1 0 2.918372 -1.280108 -0.465429 9 1 0 2.964559 -1.132287 1.989490 10 6 0 1.212757 0.284726 3.596338 11 6 0 2.180260 -0.089077 4.460124 12 6 0 2.114274 0.094599 5.908128 13 6 0 1.071591 -0.278640 6.679692 14 6 0 0.948414 -0.139751 8.134514 15 6 0 1.849488 0.605966 8.919617 16 6 0 1.693912 0.691507 10.299679 17 6 0 0.630960 0.041428 10.934560 18 6 0 -0.277365 -0.693483 10.171634 19 6 0 -0.119726 -0.779956 8.789752 20 1 0 -0.829976 -1.356252 8.201054 21 1 0 -1.110419 -1.199804 10.652256 22 1 0 0.510683 0.113413 12.012079 23 1 0 2.400949 1.274438 10.884358 24 1 0 2.670689 1.133961 8.443324 25 1 0 0.223036 -0.751585 6.185757 26 1 0 3.025166 0.462612 6.381744 27 1 0 3.129930 -0.459147 4.071988 28 1 0 0.323298 0.759421 4.010143 29 1 0 -0.542434 1.359149 1.904902 30 1 0 -0.598742 1.194969 -0.561264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393578 0.000000 3 C 2.441030 1.407151 0.000000 4 C 2.788998 2.411507 1.408710 0.000000 5 C 2.412582 2.781260 2.436227 1.391385 0.000000 6 C 1.395473 2.416433 2.823803 2.421281 1.398348 7 H 2.158543 3.402881 3.910399 3.405500 2.160206 8 H 3.399156 3.868221 3.416443 2.147360 1.086992 9 H 3.874954 3.401240 2.164101 1.086178 2.143630 10 C 3.766696 2.474938 1.466685 2.530469 3.798919 11 C 4.951752 3.750044 2.524000 3.065094 4.450951 12 C 6.247966 4.952232 3.875926 4.524407 5.910645 13 C 6.812471 5.466712 4.565122 5.368910 6.730882 14 C 8.217329 6.851056 6.010842 6.825801 8.193166 15 C 9.078772 7.711144 6.827722 7.585882 8.969301 16 C 10.414522 9.036414 8.195120 8.968996 10.352944 17 C 10.968029 9.587047 8.818424 9.644641 11.015598 18 C 10.281035 8.923292 8.216478 9.075223 10.410605 19 C 8.922330 7.575067 6.849616 7.707361 9.032250 20 H 8.518587 7.219834 6.575467 7.444092 8.707076 21 H 10.901311 9.569313 8.930893 9.804910 11.106396 22 H 12.035526 10.652045 9.901159 10.729944 12.101795 23 H 11.127720 9.759346 8.899093 9.633054 11.013882 24 H 8.817238 7.480534 6.546423 7.233164 8.604761 25 H 6.356806 5.039499 4.265477 5.140572 6.434218 26 H 6.992881 5.739964 4.623252 5.125375 6.493783 27 H 5.158058 4.151582 2.783458 2.799495 4.143047 28 H 4.018305 2.627326 2.167609 3.458485 4.601273 29 H 2.151335 1.087719 2.155707 3.397977 3.868978 30 H 1.086895 2.151003 3.420693 3.875869 3.400791 6 7 8 9 10 6 C 0.000000 7 H 1.086599 0.000000 8 H 2.157687 2.488603 0.000000 9 H 3.399767 4.294338 2.459799 0.000000 10 C 4.289682 5.376224 4.675017 2.767436 0.000000 11 C 5.240593 6.310681 5.120980 2.794181 1.349785 12 C 6.658453 7.736875 6.569522 4.193324 2.488625 13 C 7.364046 8.445331 7.447570 5.129331 3.137576 14 C 8.817731 9.900288 8.896076 6.543034 4.565643 15 C 9.646597 10.731914 9.632179 7.231291 5.370840 16 C 11.017575 12.103779 11.012453 8.602326 6.732886 17 C 11.627147 12.709696 11.702071 9.318668 7.365269 18 C 10.965751 12.032833 11.122229 8.811929 6.812626 19 C 9.584162 10.648765 9.753900 7.475327 5.466316 20 H 9.195273 10.232248 9.442661 7.282321 5.298017 21 H 11.615114 12.664162 11.825419 9.573585 7.575418 22 H 12.709903 13.792337 12.783860 10.393536 8.446713 23 H 11.705681 12.787641 11.645217 9.231937 7.450272 24 H 9.322716 10.397767 9.233361 6.846474 5.132254 25 H 6.965385 8.026941 7.196002 5.026882 2.959489 26 H 7.321648 8.381701 7.066276 4.673251 3.327905 27 H 5.160471 6.175436 4.615938 2.194826 2.110721 28 H 4.832277 5.897687 5.561010 3.825946 1.089820 29 H 3.400152 4.299077 4.955938 4.302722 2.663839 30 H 2.157020 2.490197 4.301777 4.961812 4.625551 11 12 13 14 15 11 C 0.000000 12 C 1.461098 0.000000 13 C 2.488285 1.349742 0.000000 14 C 3.875713 2.524072 1.466618 0.000000 15 C 4.525436 3.066052 2.530793 1.408692 0.000000 16 C 5.911535 4.451822 3.799049 2.436124 1.391435 17 C 6.658505 5.240999 4.289581 2.823803 2.421468 18 C 6.247125 4.951615 3.766356 2.441109 2.789196 19 C 4.951053 3.749581 2.474451 1.407168 2.411524 20 H 4.966066 4.003884 2.663034 2.155684 3.397964 21 H 7.099632 5.880550 4.625038 3.420750 3.876066 22 H 7.736958 6.311108 5.376121 3.910399 3.405632 23 H 6.571046 5.122213 4.675303 3.416347 2.147364 24 H 4.195500 2.795905 2.768203 2.164240 1.086280 25 H 2.692109 2.090427 1.089814 2.167526 3.458653 26 H 2.170449 1.090628 2.110611 2.783512 2.800637 27 H 1.090630 2.170162 3.327080 4.622244 5.125769 28 H 2.090632 2.692940 2.960406 4.267284 5.143514 29 H 4.004946 4.968199 5.299628 6.578556 7.449484 30 H 5.880984 7.101007 7.575815 8.932621 9.809580 16 17 18 19 20 16 C 0.000000 17 C 1.398408 0.000000 18 C 2.412576 1.395423 0.000000 19 C 2.781073 2.416279 1.393530 0.000000 20 H 3.868792 3.399985 2.151238 1.087721 0.000000 21 H 3.400830 2.157024 1.086894 2.150969 2.472148 22 H 2.160217 1.086598 2.158551 3.402781 4.298976 23 H 1.086995 2.157706 3.399125 3.868037 4.955756 24 H 2.143808 3.400056 3.875258 3.401397 4.302849 25 H 4.601124 4.831812 4.017586 2.626610 2.352845 26 H 4.144254 5.161177 5.158151 4.151243 4.634682 27 H 6.493865 7.320541 6.990726 5.737637 5.790928 28 H 6.437504 6.968337 6.358907 5.040894 4.834237 29 H 8.713167 9.200433 8.521879 7.221884 6.862770 30 H 11.111697 11.618812 10.902506 9.569288 9.129097 21 22 23 24 25 21 H 0.000000 22 H 2.490307 0.000000 23 H 4.301796 2.488542 0.000000 24 H 4.962118 4.294550 2.459906 0.000000 25 H 4.682800 5.897203 5.561018 3.826603 0.000000 26 H 6.172840 6.176183 4.617601 2.196924 3.060166 27 H 7.863146 8.380533 7.067186 4.675198 3.606046 28 H 7.071900 8.030157 7.199771 5.030269 2.650752 29 H 9.131651 10.237966 9.449937 7.288747 4.833928 30 H 11.477795 12.668447 11.832443 9.579953 7.070126 26 27 28 29 30 26 H 0.000000 27 H 2.489094 0.000000 28 H 3.607308 3.060379 0.000000 29 H 5.794279 4.635593 2.353977 0.000000 30 H 7.866029 6.173015 4.683762 2.472266 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3055172 0.1508027 0.1467193 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5028053362 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000018 0.000059 -0.000005 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109105940 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002170 -0.000000018 0.000000798 2 6 0.000000349 0.000000496 -0.000001489 3 6 0.000001298 -0.000001793 0.000000886 4 6 -0.000000112 -0.000001665 -0.000000628 5 6 0.000002671 -0.000001764 0.000001908 6 6 -0.000000461 -0.000001009 0.000000300 7 1 0.000001850 -0.000000744 0.000000179 8 1 0.000000470 -0.000001940 0.000000533 9 1 0.000000221 -0.000001609 0.000000738 10 6 -0.001831260 -0.003816191 0.000400344 11 6 0.001858336 0.007811967 -0.000905706 12 6 0.001758422 -0.007814006 0.001068429 13 6 -0.001785526 0.003818094 -0.000562938 14 6 0.000000280 -0.000001107 -0.000001626 15 6 -0.000002222 0.000000545 0.000001113 16 6 -0.000000287 0.000000001 -0.000000125 17 6 -0.000000300 0.000002483 0.000000149 18 6 -0.000002024 0.000001361 -0.000002020 19 6 -0.000002510 0.000001596 0.000001024 20 1 -0.000001402 0.000001904 -0.000000481 21 1 -0.000001812 0.000002606 -0.000000094 22 1 -0.000001762 0.000001285 -0.000000246 23 1 -0.000000491 -0.000000016 0.000000047 24 1 0.000000152 -0.000000147 0.000000072 25 1 -0.000000868 0.000000158 -0.000000155 26 1 0.000000011 -0.000001378 0.000000863 27 1 -0.000000711 -0.000000857 0.000000059 28 1 0.000001459 0.000000582 -0.000000559 29 1 0.000001879 0.000000907 -0.000000728 30 1 0.000002179 0.000000257 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814006 RMS 0.001361180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004398754 RMS 0.000517021 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-08 DEPred=-1.97D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.35D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00192 0.00214 0.01354 0.01805 0.01866 Eigenvalues --- 0.02003 0.02027 0.02059 0.02064 0.02081 Eigenvalues --- 0.02099 0.02109 0.02128 0.02131 0.02133 Eigenvalues --- 0.02161 0.02165 0.02166 0.02176 0.02226 Eigenvalues --- 0.02294 0.02360 0.02585 0.02600 0.02823 Eigenvalues --- 0.02906 0.12938 0.14312 0.14947 0.15821 Eigenvalues --- 0.15930 0.15975 0.15996 0.16000 0.16001 Eigenvalues --- 0.16006 0.16018 0.16024 0.16070 0.16167 Eigenvalues --- 0.17904 0.20387 0.21676 0.21935 0.21985 Eigenvalues --- 0.22011 0.22338 0.22552 0.23076 0.23866 Eigenvalues --- 0.26860 0.27366 0.34094 0.34803 0.34866 Eigenvalues --- 0.34993 0.35069 0.35073 0.35122 0.35163 Eigenvalues --- 0.35168 0.35178 0.35185 0.35218 0.35222 Eigenvalues --- 0.35377 0.35532 0.37261 0.39392 0.41253 Eigenvalues --- 0.41421 0.42007 0.42198 0.43904 0.44859 Eigenvalues --- 0.45158 0.45347 0.45834 0.46429 0.47105 Eigenvalues --- 0.47373 0.55499 0.558581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.24243766D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02085 -0.01966 -0.00119 Iteration 1 RMS(Cart)= 0.00008561 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 0.00000 0.00000 0.00000 0.00000 2.63348 R2 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65913 0.00000 0.00000 0.00000 0.00000 2.65913 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R6 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R7 2.77163 0.00000 0.00000 0.00000 0.00000 2.77163 R8 2.62934 0.00000 0.00000 0.00000 0.00000 2.62933 R9 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R10 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.55072 0.00000 0.00000 0.00000 0.00000 2.55072 R14 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R15 2.76107 0.00000 0.00000 -0.00001 -0.00001 2.76107 R16 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R17 2.55064 0.00000 0.00000 0.00000 0.00000 2.55065 R18 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R19 2.77151 0.00000 0.00000 0.00000 0.00000 2.77150 R20 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R21 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R22 2.65916 0.00000 0.00000 0.00000 0.00000 2.65916 R23 2.62943 0.00000 0.00000 0.00000 0.00000 2.62943 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63339 0.00000 0.00000 0.00000 0.00000 2.63339 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A2 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A3 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A4 2.11678 0.00000 0.00000 0.00000 0.00000 2.11677 A5 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A6 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A8 2.07499 0.00000 0.00000 0.00000 0.00000 2.07498 A9 2.15168 0.00000 0.00000 0.00000 0.00000 2.15168 A10 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A13 2.10202 0.00000 0.00000 0.00000 0.00000 2.10201 A14 2.08724 0.00000 0.00000 0.00000 0.00000 2.08725 A15 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A16 2.08450 0.00000 0.00000 0.00000 0.00000 2.08451 A17 2.10010 0.00000 0.00000 0.00000 0.00000 2.10009 A18 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A19 2.22121 0.00000 0.00000 0.00000 0.00000 2.22121 A20 2.01010 0.00000 0.00000 0.00000 0.00000 2.01011 A21 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A22 2.17368 0.00006 0.00000 0.00000 0.00000 2.17368 A23 2.08331 0.00021 0.00000 -0.00001 -0.00001 2.08330 A24 2.02047 -0.00006 0.00000 0.00001 0.00001 2.02048 A25 2.17322 0.00007 0.00000 0.00001 0.00001 2.17323 A26 2.02091 -0.00007 0.00000 0.00000 0.00000 2.02091 A27 2.08319 0.00022 0.00000 -0.00001 -0.00001 2.08318 A28 2.22148 0.00000 0.00000 -0.00001 -0.00001 2.22148 A29 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 A30 2.01007 0.00000 0.00000 0.00000 0.00000 2.01008 A31 2.15227 0.00000 0.00000 0.00000 -0.00001 2.15226 A32 2.07438 0.00000 0.00000 0.00000 0.00001 2.07438 A33 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A34 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A35 2.09036 0.00000 0.00000 0.00000 0.00000 2.09035 A36 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A37 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A38 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A39 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A40 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A41 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A42 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A43 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A44 2.09727 0.00000 0.00000 0.00000 0.00000 2.09726 A45 2.09012 0.00000 0.00000 0.00000 0.00000 2.09013 A46 2.11693 0.00000 0.00000 0.00000 0.00000 2.11693 A47 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A48 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 D1 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D2 3.13950 0.00000 0.00000 -0.00001 -0.00001 3.13949 D3 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D4 -0.00313 0.00000 0.00000 -0.00001 -0.00001 -0.00313 D5 0.00397 0.00000 0.00000 -0.00001 -0.00001 0.00397 D6 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D7 -3.13658 0.00000 0.00000 -0.00001 -0.00001 -3.13659 D8 -0.00150 0.00000 0.00000 0.00001 0.00001 -0.00150 D9 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D10 3.13072 0.00000 0.00000 -0.00001 -0.00001 3.13071 D11 3.13536 0.00000 0.00000 0.00001 0.00001 3.13537 D12 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D13 0.01293 0.00000 0.00000 0.00001 0.00001 0.01294 D14 -3.11398 0.00000 0.00000 -0.00001 -0.00001 -3.11398 D15 -3.12920 0.00000 0.00000 0.00002 0.00002 -3.12918 D16 0.02707 0.00000 0.00000 0.00001 0.00001 0.02708 D17 -2.96739 0.00000 0.00001 0.00002 0.00004 -2.96736 D18 0.15838 0.00000 0.00001 0.00002 0.00003 0.15841 D19 0.17475 0.00000 0.00001 0.00001 0.00002 0.17477 D20 -2.98267 0.00000 0.00001 0.00001 0.00002 -2.98265 D21 -0.00624 0.00000 0.00000 -0.00001 -0.00001 -0.00625 D22 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 D23 3.12073 0.00000 0.00000 0.00000 0.00000 3.12073 D24 -0.01278 0.00000 0.00000 0.00000 0.00000 -0.01278 D25 -0.00241 0.00000 0.00000 0.00001 0.00001 -0.00240 D26 -3.13750 0.00000 0.00000 -0.00001 -0.00001 -3.13750 D27 3.13107 0.00000 0.00000 0.00001 0.00001 3.13108 D28 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D29 3.12938 0.00111 0.00000 0.00001 0.00001 3.12939 D30 0.10761 -0.00111 0.00000 0.00001 0.00001 0.10761 D31 0.00395 0.00111 0.00000 0.00001 0.00001 0.00396 D32 -3.01783 -0.00111 0.00000 0.00001 0.00001 -3.01782 D33 0.87965 -0.00440 0.00000 0.00000 0.00000 0.87964 D34 -2.37932 -0.00223 0.00000 -0.00001 0.00000 -2.37932 D35 -2.37788 -0.00223 0.00000 0.00000 0.00000 -2.37788 D36 0.64634 -0.00007 0.00001 -0.00001 0.00000 0.64634 D37 3.12693 0.00111 0.00000 0.00000 0.00001 3.12694 D38 0.00278 0.00111 0.00000 0.00003 0.00003 0.00281 D39 0.10661 -0.00111 0.00000 0.00001 0.00000 0.10662 D40 -3.01754 -0.00111 0.00000 0.00003 0.00003 -3.01752 D41 0.17602 0.00000 0.00001 0.00011 0.00012 0.17614 D42 -2.96510 0.00000 0.00001 0.00009 0.00010 -2.96500 D43 -2.98265 0.00000 0.00001 0.00009 0.00010 -2.98256 D44 0.15941 0.00000 0.00001 0.00007 0.00008 0.15949 D45 -3.12837 0.00000 0.00000 0.00001 0.00001 -3.12836 D46 0.02777 0.00000 0.00000 0.00000 0.00000 0.02778 D47 0.01275 0.00000 0.00000 0.00003 0.00003 0.01278 D48 -3.11429 0.00000 0.00000 0.00003 0.00003 -3.11427 D49 3.12979 0.00000 0.00000 0.00000 0.00000 3.12979 D50 -0.00633 0.00000 0.00000 0.00001 0.00001 -0.00632 D51 -0.01136 0.00000 0.00000 -0.00002 -0.00002 -0.01138 D52 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13570 D53 -0.00599 0.00000 0.00000 -0.00002 -0.00002 -0.00601 D54 -3.13968 0.00000 0.00000 -0.00001 -0.00001 -3.13969 D55 3.12112 0.00000 0.00000 -0.00002 -0.00002 3.12110 D56 -0.01257 0.00000 0.00000 -0.00001 -0.00001 -0.01257 D57 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D58 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13779 D59 3.13107 0.00000 0.00000 -0.00001 -0.00001 3.13106 D60 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00415 D61 0.00401 0.00000 0.00000 0.00001 0.00001 0.00401 D62 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13682 D63 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D64 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D65 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D66 3.13921 0.00000 0.00000 -0.00001 0.00000 3.13921 D67 -3.13922 0.00000 0.00000 0.00001 0.00001 -3.13921 D68 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-7.034040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4667 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3498 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4611 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3497 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0906 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4666 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4087 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4072 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3914 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0859 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7544 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1597 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2823 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7217 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9953 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8298 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8879 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2823 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.928 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.762 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3047 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4367 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5902 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9714 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4332 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3266 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2392 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.266 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1704 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5578 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.5429 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3646 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 115.7646 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.5163 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7896 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.358 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.2817 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5428 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1688 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3158 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8531 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8311 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9171 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7686 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3092 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4444 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5861 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.968 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4321 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2352 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3316 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0802 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1645 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7553 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2911 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9916 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7165 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1773 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8799 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8818 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1792 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2277 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8545 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.713 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0862 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6526 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3771 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6427 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3276 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7409 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4178 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.2902 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.5511 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.019 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 9.0744 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 10.0124 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -170.8942 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3577 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8949 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8049 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7324 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1382 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7654 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.3972 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2299 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.3006 -DE/DX = 0.0011 ! ! D30 D(3,10,11,27) 6.1653 -DE/DX = -0.0011 ! ! D31 D(28,10,11,12) 0.2261 -DE/DX = 0.0011 ! ! D32 D(28,10,11,27) -172.9091 -DE/DX = -0.0011 ! ! D33 D(10,11,12,13) 50.4 -DE/DX = -0.0044 ! ! D34 D(10,11,12,26) -136.325 -DE/DX = -0.0022 ! ! D35 D(27,11,12,13) -136.2422 -DE/DX = -0.0022 ! ! D36 D(27,11,12,26) 37.0328 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 179.1599 -DE/DX = 0.0011 ! ! D38 D(11,12,13,25) 0.159 -DE/DX = 0.0011 ! ! D39 D(26,12,13,14) 6.1083 -DE/DX = -0.0011 ! ! D40 D(26,12,13,25) -172.8926 -DE/DX = -0.0011 ! ! D41 D(12,13,14,15) 10.0853 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -169.8875 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -170.8934 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 9.1338 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.2423 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.5912 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7307 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4357 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3235 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3627 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6508 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.663 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3432 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8902 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8271 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.72 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1484 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7826 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.3969 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2374 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2296 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7269 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8635 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.093 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1795 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8635 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8639 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01453019 RMS(Int)= 0.00369175 Iteration 2 RMS(Cart)= 0.00013738 RMS(Int)= 0.00369137 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369137 Iteration 1 RMS(Cart)= 0.00741888 RMS(Int)= 0.00187187 Iteration 2 RMS(Cart)= 0.00377478 RMS(Int)= 0.00209257 Iteration 3 RMS(Cart)= 0.00191661 RMS(Int)= 0.00234342 Iteration 4 RMS(Cart)= 0.00097209 RMS(Int)= 0.00249550 Iteration 5 RMS(Cart)= 0.00049277 RMS(Int)= 0.00257770 Iteration 6 RMS(Cart)= 0.00024972 RMS(Int)= 0.00262052 Iteration 7 RMS(Cart)= 0.00012653 RMS(Int)= 0.00264251 Iteration 8 RMS(Cart)= 0.00006411 RMS(Int)= 0.00265372 Iteration 9 RMS(Cart)= 0.00003248 RMS(Int)= 0.00265941 Iteration 10 RMS(Cart)= 0.00001646 RMS(Int)= 0.00266230 Iteration 11 RMS(Cart)= 0.00000834 RMS(Int)= 0.00266377 Iteration 12 RMS(Cart)= 0.00000422 RMS(Int)= 0.00266451 Iteration 13 RMS(Cart)= 0.00000214 RMS(Int)= 0.00266489 Iteration 14 RMS(Cart)= 0.00000108 RMS(Int)= 0.00266508 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.00266518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212453 0.713816 -0.021771 2 6 0 0.234926 0.806708 1.368526 3 6 0 1.218820 0.148115 2.129026 4 6 0 2.176009 -0.622521 1.440236 5 6 0 2.155555 -0.714376 0.052036 6 6 0 1.175032 -0.045994 -0.687757 7 1 0 1.159791 -0.123027 -1.771516 8 1 0 2.903673 -1.316596 -0.457119 9 1 0 2.934069 -1.164989 1.997822 10 6 0 1.201175 0.293072 3.588424 11 6 0 2.153625 -0.100006 4.460377 12 6 0 2.087762 0.105454 5.905466 13 6 0 1.059250 -0.286996 6.686497 14 6 0 0.944296 -0.145048 8.141697 15 6 0 1.835115 0.623010 8.916938 16 6 0 1.688358 0.710633 10.297837 17 6 0 0.644554 0.040329 10.943424 18 6 0 -0.253590 -0.716979 10.190371 19 6 0 -0.104759 -0.805503 8.807641 20 1 0 -0.806949 -1.399282 8.226669 21 1 0 -1.071836 -1.239215 10.679377 22 1 0 0.531043 0.113962 12.021567 23 1 0 2.387162 1.310963 10.874787 24 1 0 2.641067 1.166694 8.432271 25 1 0 0.217256 -0.779975 6.200949 26 1 0 2.998232 0.480277 6.374541 27 1 0 3.102431 -0.476971 4.076785 28 1 0 0.319081 0.787850 3.994444 29 1 0 -0.517066 1.402186 1.881443 30 1 0 -0.557857 1.234408 -0.584790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393579 0.000000 3 C 2.441049 1.407179 0.000000 4 C 2.789052 2.411564 1.408731 0.000000 5 C 2.412639 2.781305 2.436237 1.391386 0.000000 6 C 1.395494 2.416443 2.823802 2.421300 1.398376 7 H 2.158555 3.402888 3.910400 3.405517 2.160228 8 H 3.399230 3.868283 3.416468 2.147369 1.087009 9 H 3.875030 3.401319 2.164148 1.086199 2.143646 10 C 3.766710 2.474956 1.466685 2.530478 3.798924 11 C 4.951778 3.750077 2.524009 3.065089 4.450946 12 C 6.246522 4.950615 3.875356 4.525043 5.910953 13 C 6.835170 5.491495 4.580975 5.374289 6.737997 14 C 8.241083 6.876400 6.026070 6.830422 8.199627 15 C 9.085252 7.718347 6.832357 7.587399 8.970940 16 C 10.424616 9.047336 8.201608 8.970630 10.354968 17 C 10.994353 9.614250 8.833742 9.648590 11.021571 18 C 10.322414 8.965780 8.240246 9.081670 10.420644 19 C 8.964791 7.619385 6.874965 7.714533 9.043115 20 H 8.575613 7.279150 6.609042 7.453661 8.721821 21 H 10.953460 9.622129 8.959927 9.812773 11.118987 22 H 12.062476 10.679647 9.916480 10.733726 12.107636 23 H 11.127485 9.759887 8.899751 9.632948 11.013064 24 H 8.807615 7.470983 6.541497 7.232296 8.602469 25 H 6.399506 5.086274 4.294769 5.150329 6.447514 26 H 6.980538 5.727355 4.615304 5.122458 6.489327 27 H 5.154426 4.147901 2.780735 2.798362 4.141441 28 H 4.018313 2.627334 2.167620 3.458512 4.601293 29 H 2.151343 1.087736 2.155757 3.398051 3.869039 30 H 1.086916 2.151018 3.420733 3.875944 3.400870 6 7 8 9 10 6 C 0.000000 7 H 1.086600 0.000000 8 H 2.157737 2.488649 0.000000 9 H 3.399808 4.294375 2.459806 0.000000 10 C 4.289681 5.376226 4.675034 2.767467 0.000000 11 C 5.240596 6.310684 5.120979 2.794183 1.349805 12 C 6.657823 7.736239 6.570421 4.195228 2.487956 13 C 7.379099 8.460200 7.449377 5.125377 3.155104 14 C 8.833023 9.915579 8.896702 6.538094 4.581510 15 C 9.650567 10.735720 9.632073 7.230408 5.376226 16 C 11.023578 12.109652 11.011618 8.600000 6.740025 17 C 11.643591 12.726423 11.701164 9.312274 7.380361 18 C 10.992035 12.059733 11.121910 8.802257 6.835368 19 C 9.611311 10.676302 9.754365 7.465744 5.491134 20 H 9.231827 10.269401 9.443714 7.269707 5.330099 21 H 11.648344 12.698455 11.825066 9.561494 7.602374 22 H 12.726634 13.809440 12.782546 10.386804 8.461623 23 H 11.704829 12.786389 11.644009 9.232007 7.452098 24 H 9.316371 10.391093 9.233468 6.850162 5.128290 25 H 6.993592 8.054821 7.199630 5.019520 2.990788 26 H 7.312802 8.372699 7.064649 4.676182 3.320679 27 H 5.157661 6.172662 4.615275 2.196315 2.108610 28 H 4.832282 5.897693 5.561045 3.825995 1.089839 29 H 3.400177 4.299096 4.956017 4.302819 2.663882 30 H 2.157066 2.490233 4.301874 4.961909 4.625584 11 12 13 14 15 11 C 0.000000 12 C 1.461107 0.000000 13 C 2.487616 1.349764 0.000000 14 C 3.875128 2.524083 1.466618 0.000000 15 C 4.526051 3.066049 2.530800 1.408713 0.000000 16 C 5.911814 4.451818 3.799055 2.436136 1.391437 17 C 6.657843 5.241002 4.289585 2.823807 2.421486 18 C 6.245652 4.951640 3.766373 2.441127 2.789246 19 C 4.949416 3.749614 2.474473 1.407195 2.411578 20 H 4.963675 4.003944 2.663083 2.155732 3.398035 21 H 7.097700 5.880597 4.625077 3.420790 3.876137 22 H 7.736288 6.311112 5.376127 3.910404 3.405650 23 H 6.571912 5.122210 4.675318 3.416374 2.147372 24 H 4.197388 2.795910 2.768227 2.164286 1.086302 25 H 2.690998 2.090476 1.089835 2.167538 3.458675 26 H 2.171201 1.090632 2.108477 2.780742 2.799464 27 H 1.090632 2.170909 3.319830 4.614242 5.122805 28 H 2.090678 2.691822 2.991704 4.296614 5.153298 29 H 4.005005 4.965823 5.331665 6.612131 7.459093 30 H 5.881030 7.099104 7.602718 8.961637 9.817483 16 17 18 19 20 16 C 0.000000 17 C 1.398433 0.000000 18 C 2.412631 1.395445 0.000000 19 C 2.781119 2.416293 1.393532 0.000000 20 H 3.868855 3.400014 2.151248 1.087737 0.000000 21 H 3.400904 2.157069 1.086914 2.150986 2.472157 22 H 2.160241 1.086600 2.158562 3.402790 4.298997 23 H 1.087011 2.157754 3.399198 3.868099 4.955835 24 H 2.143825 3.400096 3.875329 3.401473 4.302943 25 H 4.601146 4.831827 4.017605 2.626630 2.352888 26 H 4.142594 5.158298 5.154447 4.147500 4.630607 27 H 6.489337 7.311599 6.978281 5.724945 5.775418 28 H 6.450864 6.996645 6.401716 5.087757 4.895224 29 H 8.727991 9.237072 8.578960 7.281215 6.942200 30 H 11.124361 11.652096 10.954661 9.622073 9.200010 21 22 23 24 25 21 H 0.000000 22 H 2.490338 0.000000 23 H 4.301890 2.488592 0.000000 24 H 4.962210 4.294589 2.459912 0.000000 25 H 4.682838 5.897218 5.561050 3.826640 0.000000 26 H 6.168769 6.173339 4.616889 2.198406 3.058136 27 H 7.848550 8.371427 7.065490 4.678113 3.595569 28 H 7.122637 8.058148 7.203452 5.022892 2.708709 29 H 9.202630 10.275221 9.451089 7.276166 4.894811 30 H 11.544022 12.702809 11.832198 9.567920 7.120730 26 27 28 29 30 26 H 0.000000 27 H 2.491357 0.000000 28 H 3.596847 3.058364 0.000000 29 H 5.778854 4.631577 2.354001 0.000000 30 H 7.851546 6.169021 4.683783 2.472270 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3212325 0.1501158 0.1464671 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1361418267 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001392 0.002565 -0.000065 Rot= 1.000000 -0.000134 0.000000 -0.000010 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.108483453 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033887 0.000005917 -0.000029058 2 6 0.000040404 -0.000019545 0.000060927 3 6 -0.000048686 -0.000114267 -0.000179549 4 6 -0.000026376 0.000036154 0.000046662 5 6 -0.000019954 0.000009777 -0.000033861 6 6 0.000004918 -0.000001159 0.000017598 7 1 0.000001072 -0.000003873 0.000001703 8 1 -0.000010511 0.000002539 0.000003789 9 1 -0.000009240 -0.000010497 0.000005928 10 6 -0.002169238 -0.004182789 0.000763031 11 6 0.002414410 0.010305471 -0.002013245 12 6 0.002193093 -0.010307992 0.002214994 13 6 -0.002079501 0.004183999 -0.000961751 14 6 -0.000065069 0.000095278 0.000183047 15 6 -0.000023559 -0.000032619 -0.000048221 16 6 -0.000020045 -0.000009268 0.000032086 17 6 0.000009856 0.000012166 -0.000023588 18 6 0.000030722 -0.000009110 0.000033268 19 6 0.000037157 0.000015539 -0.000057939 20 1 -0.000002323 0.000021139 0.000001085 21 1 0.000009835 0.000009822 -0.000004643 22 1 -0.000002844 0.000005190 -0.000000936 23 1 -0.000008933 -0.000007240 -0.000002308 24 1 -0.000018538 0.000014144 -0.000008386 25 1 -0.000085785 0.000193549 -0.000041004 26 1 -0.000040468 0.000726814 -0.000245969 27 1 -0.000068806 -0.000726211 0.000238615 28 1 -0.000095685 -0.000193545 0.000045212 29 1 0.000008154 -0.000009886 -0.000003782 30 1 0.000012054 -0.000009495 0.000006296 ------------------------------------------------------------------- Cartesian Forces: Max 0.010307992 RMS 0.001760660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005366578 RMS 0.000637282 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.00214 0.01355 0.01804 0.01866 Eigenvalues --- 0.02003 0.02030 0.02060 0.02064 0.02083 Eigenvalues --- 0.02099 0.02110 0.02129 0.02131 0.02134 Eigenvalues --- 0.02161 0.02165 0.02166 0.02176 0.02226 Eigenvalues --- 0.02294 0.02360 0.02587 0.02600 0.02824 Eigenvalues --- 0.02907 0.12916 0.14300 0.14945 0.15819 Eigenvalues --- 0.15927 0.15969 0.15995 0.15999 0.16001 Eigenvalues --- 0.16005 0.16017 0.16023 0.16069 0.16155 Eigenvalues --- 0.17901 0.20392 0.21676 0.21935 0.21986 Eigenvalues --- 0.22011 0.22338 0.22554 0.23076 0.23866 Eigenvalues --- 0.26861 0.27366 0.34091 0.34803 0.34866 Eigenvalues --- 0.34993 0.35069 0.35073 0.35122 0.35163 Eigenvalues --- 0.35168 0.35178 0.35185 0.35218 0.35222 Eigenvalues --- 0.35377 0.35531 0.37261 0.39390 0.41253 Eigenvalues --- 0.41421 0.42007 0.42198 0.43904 0.44859 Eigenvalues --- 0.45158 0.45347 0.45834 0.46429 0.47105 Eigenvalues --- 0.47373 0.55499 0.558581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.03763326D-05 EMin= 1.91530831D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01516694 RMS(Int)= 0.00007034 Iteration 2 RMS(Cart)= 0.00017121 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001368 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000137 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 0.00002 0.00000 0.00003 0.00003 2.63351 R2 2.63710 -0.00003 0.00000 -0.00008 -0.00008 2.63702 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65918 -0.00007 0.00000 -0.00032 -0.00032 2.65886 R5 2.05552 -0.00001 0.00000 -0.00004 -0.00004 2.05548 R6 2.66212 -0.00006 0.00000 -0.00033 -0.00033 2.66179 R7 2.77163 0.00011 0.00000 0.00087 0.00087 2.77251 R8 2.62934 0.00002 0.00000 0.00006 0.00006 2.62940 R9 2.05262 0.00000 0.00000 0.00001 0.00001 2.05263 R10 2.64255 -0.00004 0.00000 -0.00007 -0.00007 2.64248 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R12 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R13 2.55076 -0.00015 0.00000 -0.00117 -0.00117 2.54959 R14 2.05950 0.00001 0.00000 -0.00006 -0.00006 2.05944 R15 2.76109 0.00034 0.00000 0.00245 0.00245 2.76354 R16 2.06100 0.00011 0.00000 0.00037 0.00037 2.06136 R17 2.55068 -0.00014 0.00000 -0.00107 -0.00107 2.54962 R18 2.06099 0.00011 0.00000 0.00045 0.00045 2.06144 R19 2.77151 0.00012 0.00000 0.00087 0.00087 2.77238 R20 2.05949 0.00000 0.00000 -0.00001 -0.00001 2.05948 R21 2.66208 -0.00006 0.00000 -0.00031 -0.00031 2.66177 R22 2.65921 -0.00007 0.00000 -0.00035 -0.00035 2.65886 R23 2.62943 0.00001 0.00000 0.00006 0.00006 2.62949 R24 2.05281 0.00000 0.00000 0.00003 0.00003 2.05285 R25 2.64266 -0.00004 0.00000 -0.00015 -0.00015 2.64250 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63701 -0.00002 0.00000 -0.00002 -0.00002 2.63699 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R29 2.63339 0.00002 0.00000 0.00009 0.00009 2.63349 R30 2.05397 -0.00001 0.00000 -0.00005 -0.00005 2.05392 R31 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05548 A1 2.09588 0.00001 0.00000 -0.00002 -0.00002 2.09586 A2 2.09010 0.00000 0.00000 0.00004 0.00004 2.09014 A3 2.09720 0.00000 0.00000 -0.00002 -0.00002 2.09718 A4 2.11677 0.00000 0.00000 -0.00020 -0.00020 2.11656 A5 2.08953 0.00000 0.00000 0.00008 0.00008 2.08960 A6 2.07688 0.00000 0.00000 0.00012 0.00012 2.07700 A7 2.05654 0.00001 0.00000 0.00035 0.00035 2.05688 A8 2.07498 0.00001 0.00000 0.00008 0.00008 2.07506 A9 2.15167 -0.00002 0.00000 -0.00042 -0.00042 2.15124 A10 2.11058 0.00000 0.00000 -0.00011 -0.00011 2.11047 A11 2.09026 -0.00001 0.00000 -0.00009 -0.00009 2.09017 A12 2.08226 0.00000 0.00000 0.00019 0.00019 2.08245 A13 2.10201 0.00000 0.00000 -0.00013 -0.00013 2.10188 A14 2.08723 0.00000 0.00000 0.00011 0.00011 2.08734 A15 2.09391 0.00000 0.00000 0.00002 0.00002 2.09394 A16 2.08452 -0.00001 0.00000 0.00011 0.00011 2.08463 A17 2.10008 0.00001 0.00000 -0.00005 -0.00005 2.10004 A18 2.09856 0.00000 0.00000 -0.00006 -0.00006 2.09850 A19 2.22120 -0.00005 0.00000 -0.00047 -0.00047 2.22073 A20 2.01010 0.00005 0.00000 0.00064 0.00064 2.01073 A21 2.05179 0.00000 0.00000 -0.00015 -0.00015 2.05164 A22 2.17262 0.00010 0.00000 -0.00038 -0.00045 2.17217 A23 2.07981 0.00059 0.00000 0.00346 0.00340 2.08320 A24 2.02159 -0.00032 0.00000 -0.00043 -0.00049 2.02110 A25 2.17215 0.00013 0.00000 -0.00010 -0.00017 2.17199 A26 2.02203 -0.00034 0.00000 -0.00063 -0.00069 2.02134 A27 2.07965 0.00058 0.00000 0.00345 0.00339 2.08304 A28 2.22147 -0.00005 0.00000 -0.00032 -0.00032 2.22115 A29 2.05153 0.00001 0.00000 -0.00016 -0.00016 2.05137 A30 2.01007 0.00004 0.00000 0.00050 0.00050 2.01057 A31 2.15225 -0.00004 0.00000 -0.00054 -0.00054 2.15171 A32 2.07438 0.00002 0.00000 0.00026 0.00026 2.07464 A33 2.05656 0.00002 0.00000 0.00028 0.00028 2.05684 A34 2.11039 0.00001 0.00000 0.00001 0.00001 2.11040 A35 2.09037 -0.00001 0.00000 -0.00020 -0.00020 2.09017 A36 2.08233 0.00001 0.00000 0.00018 0.00018 2.08251 A37 2.10214 -0.00001 0.00000 -0.00018 -0.00018 2.10196 A38 2.08716 0.00001 0.00000 0.00013 0.00013 2.08729 A39 2.09386 0.00000 0.00000 0.00005 0.00005 2.09390 A40 2.08450 -0.00001 0.00000 0.00007 0.00007 2.08458 A41 2.09850 0.00000 0.00000 0.00005 0.00005 2.09855 A42 2.10017 0.00000 0.00000 -0.00012 -0.00012 2.10004 A43 2.09578 0.00001 0.00000 0.00005 0.00005 2.09584 A44 2.09728 0.00000 0.00000 -0.00014 -0.00014 2.09713 A45 2.09012 0.00000 0.00000 0.00009 0.00009 2.09021 A46 2.11692 -0.00001 0.00000 -0.00026 -0.00026 2.11667 A47 2.07681 0.00000 0.00000 0.00009 0.00009 2.07691 A48 2.08944 0.00001 0.00000 0.00016 0.00016 2.08960 D1 0.00309 0.00001 0.00000 0.00034 0.00034 0.00344 D2 3.13949 0.00000 0.00000 -0.00030 -0.00030 3.13919 D3 -3.13953 0.00000 0.00000 0.00029 0.00029 -3.13924 D4 -0.00313 0.00000 0.00000 -0.00035 -0.00035 -0.00349 D5 0.00397 0.00000 0.00000 -0.00020 -0.00020 0.00377 D6 3.13906 -0.00001 0.00000 0.00006 0.00006 3.13912 D7 -3.13659 0.00000 0.00000 -0.00014 -0.00014 -3.13673 D8 -0.00150 0.00000 0.00000 0.00011 0.00011 -0.00138 D9 -0.01139 -0.00001 0.00000 -0.00032 -0.00032 -0.01171 D10 3.13071 -0.00002 0.00000 -0.00092 -0.00092 3.12979 D11 3.13537 0.00000 0.00000 0.00031 0.00031 3.13568 D12 -0.00572 -0.00001 0.00000 -0.00028 -0.00028 -0.00600 D13 0.01294 0.00000 0.00000 0.00016 0.00016 0.01310 D14 -3.11398 0.00000 0.00000 0.00017 0.00017 -3.11381 D15 -3.12918 0.00001 0.00000 0.00078 0.00078 -3.12840 D16 0.02708 0.00002 0.00000 0.00079 0.00079 0.02787 D17 -2.96736 -0.00003 0.00000 0.00752 0.00752 -2.95984 D18 0.15841 0.00009 0.00000 0.00939 0.00939 0.16780 D19 0.17477 -0.00005 0.00000 0.00689 0.00689 0.18166 D20 -2.98265 0.00008 0.00000 0.00876 0.00876 -2.97389 D21 -0.00625 0.00001 0.00000 -0.00002 -0.00002 -0.00628 D22 -3.13977 0.00000 0.00000 0.00010 0.00010 -3.13967 D23 3.12073 0.00000 0.00000 -0.00003 -0.00003 3.12070 D24 -0.01278 0.00000 0.00000 0.00009 0.00009 -0.01269 D25 -0.00240 0.00000 0.00000 0.00004 0.00004 -0.00236 D26 -3.13750 0.00000 0.00000 -0.00021 -0.00021 -3.13772 D27 3.13108 0.00000 0.00000 -0.00008 -0.00008 3.13100 D28 -0.00402 0.00000 0.00000 -0.00034 -0.00034 -0.00436 D29 3.11358 0.00150 0.00000 0.00887 0.00889 3.12247 D30 0.12343 -0.00147 0.00000 -0.01285 -0.01286 0.11056 D31 -0.01185 0.00137 0.00000 0.00695 0.00697 -0.00488 D32 -3.00201 -0.00160 0.00000 -0.01476 -0.01478 -3.01679 D33 0.94248 -0.00537 0.00000 0.00000 0.00000 0.94248 D34 -2.34746 -0.00240 0.00000 0.02176 0.02176 -2.32570 D35 -2.34600 -0.00241 0.00000 0.02137 0.02136 -2.32464 D36 0.64725 0.00056 0.00000 0.04314 0.04312 0.69037 D37 3.11112 0.00152 0.00000 0.00926 0.00927 3.12040 D38 -0.01301 0.00138 0.00000 0.00744 0.00746 -0.00555 D39 0.12243 -0.00147 0.00000 -0.01284 -0.01286 0.10956 D40 -3.00170 -0.00160 0.00000 -0.01466 -0.01468 -3.01638 D41 0.17614 -0.00005 0.00000 0.00737 0.00737 0.18351 D42 -2.96500 -0.00004 0.00000 0.00685 0.00684 -2.95815 D43 -2.98256 0.00008 0.00000 0.00914 0.00914 -2.97342 D44 0.15949 0.00009 0.00000 0.00862 0.00862 0.16811 D45 -3.12836 0.00001 0.00000 0.00039 0.00039 -3.12797 D46 0.02778 0.00002 0.00000 0.00080 0.00080 0.02857 D47 0.01278 0.00000 0.00000 0.00091 0.00091 0.01369 D48 -3.11426 0.00001 0.00000 0.00131 0.00131 -3.11295 D49 3.12979 -0.00002 0.00000 -0.00047 -0.00047 3.12932 D50 -0.00632 -0.00001 0.00000 -0.00023 -0.00023 -0.00656 D51 -0.01138 -0.00001 0.00000 -0.00096 -0.00096 -0.01234 D52 3.13570 -0.00001 0.00000 -0.00073 -0.00073 3.13497 D53 -0.00601 0.00000 0.00000 -0.00032 -0.00032 -0.00633 D54 -3.13969 0.00000 0.00000 -0.00011 -0.00011 -3.13979 D55 3.12110 -0.00001 0.00000 -0.00073 -0.00073 3.12037 D56 -0.01257 -0.00001 0.00000 -0.00051 -0.00051 -0.01309 D57 -0.00259 0.00000 0.00000 -0.00023 -0.00023 -0.00282 D58 -3.13779 0.00000 0.00000 0.00005 0.00005 -3.13774 D59 3.13106 0.00000 0.00000 -0.00045 -0.00045 3.13061 D60 -0.00415 0.00000 0.00000 -0.00017 -0.00017 -0.00431 D61 0.00401 0.00000 0.00000 0.00018 0.00018 0.00419 D62 -3.13682 0.00000 0.00000 0.00027 0.00027 -3.13655 D63 3.13921 -0.00001 0.00000 -0.00011 -0.00011 3.13911 D64 -0.00162 0.00000 0.00000 -0.00001 -0.00001 -0.00163 D65 0.00313 0.00001 0.00000 0.00043 0.00043 0.00357 D66 3.13921 0.00001 0.00000 0.00020 0.00020 3.13940 D67 -3.13921 0.00000 0.00000 0.00034 0.00034 -3.13887 D68 -0.00314 0.00000 0.00000 0.00010 0.00010 -0.00304 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.047068 0.001800 NO RMS Displacement 0.015213 0.001200 NO Predicted change in Energy=-3.049360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218639 0.726239 -0.019609 2 6 0 0.243917 0.820771 1.370544 3 6 0 1.220419 0.150990 2.130482 4 6 0 2.166834 -0.632749 1.441944 5 6 0 2.143519 -0.726452 0.053879 6 6 0 1.170610 -0.046751 -0.685587 7 1 0 1.153129 -0.125030 -1.769219 8 1 0 2.883178 -1.338948 -0.455338 9 1 0 2.918537 -1.183898 1.999635 10 6 0 1.207351 0.298911 3.590095 11 6 0 2.159785 -0.097757 4.459474 12 6 0 2.093827 0.101597 5.906722 13 6 0 1.065740 -0.294399 6.685544 14 6 0 0.946218 -0.148991 8.140500 15 6 0 1.825904 0.633195 8.914025 16 6 0 1.676349 0.723676 10.294471 17 6 0 0.640343 0.042318 10.940869 18 6 0 -0.247268 -0.728662 10.189216 19 6 0 -0.095605 -0.819931 8.806923 20 1 0 -0.789592 -1.424189 8.226942 21 1 0 -1.059528 -1.259346 10.679044 22 1 0 0.524359 0.118085 12.018605 23 1 0 2.366553 1.334933 10.870260 24 1 0 2.625004 1.185900 8.428180 25 1 0 0.227222 -0.791821 6.198529 26 1 0 2.997893 0.494688 6.373772 27 1 0 3.102024 -0.492528 4.077058 28 1 0 0.328474 0.797606 3.998211 29 1 0 -0.499567 1.426739 1.883529 30 1 0 -0.545593 1.255805 -0.582498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393593 0.000000 3 C 2.440772 1.407007 0.000000 4 C 2.788987 2.411519 1.408557 0.000000 5 C 2.412649 2.781365 2.436041 1.391419 0.000000 6 C 1.395452 2.416407 2.823442 2.421207 1.398340 7 H 2.158486 3.402839 3.910036 3.405428 2.160155 8 H 3.399209 3.868323 3.416306 2.147450 1.086991 9 H 3.874973 3.401183 2.163944 1.086206 2.143799 10 C 3.766978 2.475268 1.467147 2.530445 3.799026 11 C 4.950677 3.749097 2.523586 3.064597 4.450256 12 C 6.247232 4.951393 3.876244 4.525356 5.911337 13 C 6.835083 5.492560 4.579398 5.368634 6.732551 14 C 8.239101 6.875025 6.023744 6.826023 8.195146 15 C 9.077543 7.709863 6.827561 7.586228 8.969487 16 C 10.416582 9.038682 8.196741 8.969265 10.353301 17 C 10.989890 9.610113 8.830132 9.644453 11.017127 18 C 10.322496 8.967218 8.238391 9.074793 10.413497 19 C 8.966441 7.622789 6.873825 7.706918 9.035385 20 H 8.581752 7.288222 6.609701 7.443321 8.711425 21 H 10.956160 9.626735 8.959080 9.804390 11.110248 22 H 12.057442 10.674906 9.912646 10.729736 12.103288 23 H 11.116353 9.747542 8.893766 9.633526 11.013317 24 H 8.795852 7.457421 6.534898 7.233595 8.603361 25 H 6.400768 5.090204 4.292359 5.139310 6.436862 26 H 6.975184 5.720402 4.613355 5.126861 6.493241 27 H 5.155772 4.149548 2.782752 2.799656 4.142393 28 H 4.019955 2.629129 2.168430 3.458321 4.601618 29 H 2.151384 1.087714 2.155661 3.397968 3.869076 30 H 1.086892 2.151036 3.420479 3.875856 3.400830 6 7 8 9 10 6 C 0.000000 7 H 1.086597 0.000000 8 H 2.157702 2.488564 0.000000 9 H 3.399819 4.294430 2.460118 0.000000 10 C 4.289788 5.376329 4.675094 2.767028 0.000000 11 C 5.239534 6.309573 5.120471 2.793960 1.349183 12 C 6.658294 7.736689 6.570697 4.194994 2.488280 13 C 7.376035 8.456910 7.442200 5.116816 3.154976 14 C 8.829531 9.911908 8.891357 6.532327 4.579847 15 C 9.645947 10.731227 9.632868 7.232183 5.370157 16 C 11.018666 12.104821 11.012232 8.601522 6.734170 17 C 11.638883 12.721529 11.696655 9.308031 7.377074 18 C 10.988026 12.055275 11.112095 8.791974 6.835219 19 C 9.607749 10.672254 9.743305 7.453636 5.492249 20 H 9.228916 10.265730 9.427538 7.251711 5.334529 21 H 11.644687 12.694163 11.812100 9.547923 7.603953 22 H 12.721686 13.804294 12.778349 10.383015 8.458070 23 H 11.699442 12.781249 11.648421 9.237813 7.444320 24 H 9.311038 10.386140 9.238960 6.857718 5.118941 25 H 6.988288 8.049033 7.185220 5.002761 2.992370 26 H 7.312090 8.372306 7.071924 4.685832 3.315604 27 H 5.158669 6.173508 4.615943 2.197122 2.110283 28 H 4.833228 5.898691 5.561067 3.824799 1.089807 29 H 3.400150 4.299065 4.956035 4.302597 2.664195 30 H 2.156996 2.490114 4.301788 4.961830 4.625904 11 12 13 14 15 11 C 0.000000 12 C 1.462403 0.000000 13 C 2.488170 1.349198 0.000000 14 C 3.876251 2.523799 1.467081 0.000000 15 C 4.526455 3.065657 2.530694 1.408547 0.000000 16 C 5.912331 4.451248 3.799168 2.436028 1.391469 17 C 6.658590 5.240111 4.289771 2.823513 2.421320 18 C 6.246751 4.950738 3.766736 2.440833 2.789051 19 C 4.950620 3.748865 2.474905 1.407009 2.411482 20 H 4.965084 4.003192 2.663568 2.155606 3.397902 21 H 7.099037 5.879699 4.625574 3.420542 3.875916 22 H 7.737032 6.310199 5.376316 3.910114 3.405550 23 H 6.572179 5.121739 4.675328 3.416281 2.147462 24 H 4.197003 2.795641 2.767556 2.164028 1.086319 25 H 2.690881 2.089871 1.089828 2.168279 3.458378 26 H 2.172085 1.090867 2.110231 2.782988 2.801005 27 H 1.090826 2.171893 3.315102 4.612708 5.127571 28 H 2.090009 2.691341 2.992957 4.293741 5.141455 29 H 4.003965 4.966667 5.335902 6.612330 7.447511 30 H 5.879854 7.099910 7.604207 8.960449 9.807936 16 17 18 19 20 16 C 0.000000 17 C 1.398352 0.000000 18 C 2.412605 1.395437 0.000000 19 C 2.781249 2.416365 1.393581 0.000000 20 H 3.868962 3.400112 2.151371 1.087715 0.000000 21 H 3.400779 2.156952 1.086887 2.151063 2.472417 22 H 2.160198 1.086603 2.158483 3.402812 4.299045 23 H 1.086991 2.157694 3.399162 3.868207 4.955920 24 H 2.143978 3.400040 3.875144 3.401253 4.302619 25 H 4.601461 4.832830 4.019292 2.628445 2.355474 26 H 4.143767 5.159560 5.156090 4.149479 4.632642 27 H 6.493684 7.311487 6.973664 5.718710 5.764911 28 H 6.439342 6.990582 6.402306 5.091167 4.905977 29 H 8.716242 9.233171 8.584513 7.290000 6.960661 30 H 11.114345 11.647618 10.957050 9.626650 9.211305 21 22 23 24 25 21 H 0.000000 22 H 2.490068 0.000000 23 H 4.301730 2.488593 0.000000 24 H 4.961995 4.294659 2.460237 0.000000 25 H 4.685010 5.898262 5.561016 3.825191 0.000000 26 H 6.170468 6.174491 4.617685 2.199412 3.059810 27 H 7.841731 8.371700 7.073057 4.687956 3.585346 28 H 7.126790 8.051512 7.188014 5.004942 2.716235 29 H 9.213561 10.270383 9.433155 7.256267 4.906064 30 H 11.550431 12.697519 11.817468 9.552481 7.125472 26 27 28 29 30 26 H 0.000000 27 H 2.502065 0.000000 28 H 3.586202 3.059942 0.000000 29 H 5.767428 4.633208 2.356553 0.000000 30 H 7.843806 6.170352 4.685812 2.472372 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3155654 0.1501388 0.1466647 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1961352370 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000665 0.001362 0.000050 Rot= 1.000000 -0.000073 -0.000001 0.000020 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.108514289 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000130 -0.000006982 -0.000027173 2 6 0.000023484 -0.000010478 0.000020373 3 6 0.000002265 0.000022880 0.000001280 4 6 0.000007360 0.000020020 0.000013336 5 6 -0.000037355 -0.000001987 -0.000025044 6 6 0.000028573 0.000009856 -0.000017442 7 1 -0.000004616 -0.000008837 -0.000003904 8 1 -0.000001622 -0.000004956 0.000001619 9 1 -0.000002442 -0.000008044 -0.000000889 10 6 -0.002171910 -0.004158418 0.000490027 11 6 0.002187598 0.008499766 -0.001139172 12 6 0.002074435 -0.008496439 0.001394967 13 6 -0.002090736 0.004114202 -0.000743103 14 6 -0.000016704 0.000052745 0.000010856 15 6 0.000032556 -0.000015892 -0.000029694 16 6 -0.000015543 0.000006472 0.000008177 17 6 -0.000019249 -0.000008235 0.000002589 18 6 0.000012067 -0.000000724 0.000025709 19 6 0.000019547 -0.000003792 0.000001406 20 1 -0.000007104 -0.000001389 0.000003342 21 1 -0.000010220 -0.000001944 -0.000006509 22 1 0.000003365 0.000005627 0.000000650 23 1 0.000000074 0.000004527 -0.000000887 24 1 -0.000002622 -0.000007522 0.000009207 25 1 -0.000003062 0.000018677 0.000005531 26 1 0.000001209 0.000018292 -0.000033694 27 1 0.000013136 -0.000025330 0.000035613 28 1 -0.000017449 -0.000003148 0.000001329 29 1 -0.000003166 -0.000005729 0.000002789 30 1 -0.000001740 -0.000003218 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.008499766 RMS 0.001494012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004875942 RMS 0.000573156 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-05 DEPred=-3.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 9.4145D-01 1.9894D-01 Trust test= 1.01D+00 RLast= 6.63D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00214 0.01348 0.01805 0.01865 Eigenvalues --- 0.02004 0.02028 0.02059 0.02064 0.02082 Eigenvalues --- 0.02098 0.02110 0.02128 0.02129 0.02133 Eigenvalues --- 0.02160 0.02165 0.02165 0.02176 0.02218 Eigenvalues --- 0.02286 0.02362 0.02578 0.02605 0.02824 Eigenvalues --- 0.02908 0.12891 0.14300 0.14951 0.15823 Eigenvalues --- 0.15932 0.15974 0.15996 0.16000 0.16001 Eigenvalues --- 0.16006 0.16018 0.16023 0.16069 0.16164 Eigenvalues --- 0.17900 0.20390 0.21676 0.21935 0.21986 Eigenvalues --- 0.22011 0.22336 0.22556 0.23075 0.23871 Eigenvalues --- 0.26860 0.27367 0.34042 0.34806 0.34863 Eigenvalues --- 0.34992 0.35070 0.35073 0.35122 0.35163 Eigenvalues --- 0.35168 0.35178 0.35184 0.35218 0.35222 Eigenvalues --- 0.35378 0.35533 0.37261 0.39393 0.41253 Eigenvalues --- 0.41422 0.42007 0.42200 0.43903 0.44859 Eigenvalues --- 0.45159 0.45347 0.45834 0.46429 0.47104 Eigenvalues --- 0.47374 0.55495 0.558741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13092972D-07 EMin= 1.92254373D-03 Quartic linear search produced a step of 0.02063. Iteration 1 RMS(Cart)= 0.00141171 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 0.00004 0.00000 0.00008 0.00008 2.63359 R2 2.63702 0.00000 0.00000 -0.00001 -0.00001 2.63701 R3 2.05393 0.00000 0.00000 0.00001 0.00001 2.05393 R4 2.65886 -0.00001 -0.00001 -0.00002 -0.00003 2.65883 R5 2.05548 0.00000 0.00000 0.00001 0.00001 2.05549 R6 2.66179 0.00000 -0.00001 0.00000 -0.00001 2.66178 R7 2.77251 0.00003 0.00002 0.00008 0.00010 2.77261 R8 2.62940 0.00004 0.00000 0.00007 0.00007 2.62947 R9 2.05263 0.00000 0.00000 0.00001 0.00001 2.05265 R10 2.64248 -0.00002 0.00000 -0.00002 -0.00002 2.64246 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05337 0.00000 0.00000 0.00001 0.00001 2.05338 R13 2.54959 0.00003 -0.00002 0.00000 -0.00002 2.54957 R14 2.05944 0.00001 0.00000 0.00003 0.00003 2.05947 R15 2.76354 0.00005 0.00005 0.00025 0.00030 2.76384 R16 2.06136 0.00001 0.00001 0.00001 0.00002 2.06138 R17 2.54962 -0.00003 -0.00002 -0.00009 -0.00011 2.54951 R18 2.06144 -0.00001 0.00001 -0.00005 -0.00004 2.06140 R19 2.77238 0.00003 0.00002 0.00009 0.00011 2.77249 R20 2.05948 -0.00001 0.00000 -0.00004 -0.00004 2.05944 R21 2.66177 0.00000 -0.00001 -0.00001 -0.00002 2.66175 R22 2.65886 0.00001 -0.00001 0.00002 0.00002 2.65888 R23 2.62949 0.00002 0.00000 0.00005 0.00005 2.62954 R24 2.05285 -0.00001 0.00000 -0.00003 -0.00003 2.05281 R25 2.64250 0.00001 0.00000 0.00003 0.00002 2.64252 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63699 -0.00001 0.00000 -0.00003 -0.00003 2.63696 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63349 0.00001 0.00000 0.00002 0.00002 2.63351 R30 2.05392 0.00001 0.00000 0.00002 0.00002 2.05394 R31 2.05548 0.00000 0.00000 0.00002 0.00002 2.05550 A1 2.09586 0.00000 0.00000 0.00002 0.00002 2.09588 A2 2.09014 0.00000 0.00000 -0.00001 -0.00001 2.09013 A3 2.09718 0.00000 0.00000 0.00000 0.00000 2.09717 A4 2.11656 0.00002 0.00000 0.00009 0.00009 2.11665 A5 2.08960 -0.00001 0.00000 -0.00004 -0.00004 2.08956 A6 2.07700 -0.00001 0.00000 -0.00005 -0.00004 2.07696 A7 2.05688 -0.00003 0.00001 -0.00012 -0.00011 2.05678 A8 2.07506 0.00000 0.00000 0.00001 0.00001 2.07506 A9 2.15124 0.00003 -0.00001 0.00011 0.00010 2.15135 A10 2.11047 0.00001 0.00000 0.00003 0.00003 2.11050 A11 2.09017 0.00000 0.00000 0.00002 0.00002 2.09019 A12 2.08245 -0.00001 0.00000 -0.00005 -0.00005 2.08240 A13 2.10188 0.00002 0.00000 0.00008 0.00008 2.10196 A14 2.08734 -0.00001 0.00000 -0.00006 -0.00006 2.08728 A15 2.09394 -0.00001 0.00000 -0.00002 -0.00002 2.09392 A16 2.08463 -0.00002 0.00000 -0.00010 -0.00010 2.08453 A17 2.10004 0.00001 0.00000 0.00004 0.00004 2.10008 A18 2.09850 0.00001 0.00000 0.00006 0.00006 2.09856 A19 2.22073 0.00002 -0.00001 0.00012 0.00011 2.22084 A20 2.01073 -0.00002 0.00001 -0.00012 -0.00010 2.01063 A21 2.05164 -0.00001 0.00000 0.00000 -0.00001 2.05164 A22 2.17217 0.00008 -0.00001 0.00002 0.00001 2.17218 A23 2.08320 0.00030 0.00007 0.00030 0.00037 2.08357 A24 2.02110 -0.00012 -0.00001 -0.00034 -0.00036 2.02074 A25 2.17199 0.00006 0.00000 -0.00008 -0.00008 2.17190 A26 2.02134 -0.00011 -0.00001 -0.00024 -0.00026 2.02108 A27 2.08304 0.00030 0.00007 0.00032 0.00039 2.08343 A28 2.22115 -0.00002 -0.00001 0.00000 -0.00001 2.22114 A29 2.05137 0.00001 0.00000 0.00006 0.00006 2.05143 A30 2.01057 0.00000 0.00001 -0.00006 -0.00005 2.01052 A31 2.15171 0.00001 -0.00001 0.00011 0.00010 2.15180 A32 2.07464 0.00000 0.00001 -0.00005 -0.00005 2.07459 A33 2.05684 -0.00001 0.00001 -0.00005 -0.00005 2.05679 A34 2.11040 -0.00001 0.00000 -0.00003 -0.00003 2.11037 A35 2.09017 0.00001 0.00000 0.00010 0.00009 2.09026 A36 2.08251 0.00000 0.00000 -0.00006 -0.00006 2.08245 A37 2.10196 0.00001 0.00000 0.00008 0.00008 2.10204 A38 2.08729 -0.00001 0.00000 -0.00005 -0.00004 2.08724 A39 2.09390 0.00000 0.00000 -0.00003 -0.00003 2.09387 A40 2.08458 -0.00001 0.00000 -0.00004 -0.00004 2.08453 A41 2.09855 0.00000 0.00000 -0.00004 -0.00004 2.09850 A42 2.10004 0.00001 0.00000 0.00009 0.00009 2.10013 A43 2.09584 -0.00001 0.00000 -0.00003 -0.00003 2.09581 A44 2.09713 0.00001 0.00000 0.00011 0.00011 2.09724 A45 2.09021 -0.00001 0.00000 -0.00008 -0.00008 2.09014 A46 2.11667 0.00002 -0.00001 0.00009 0.00009 2.11675 A47 2.07691 0.00000 0.00000 -0.00001 -0.00001 2.07690 A48 2.08960 -0.00001 0.00000 -0.00008 -0.00008 2.08952 D1 0.00344 0.00000 0.00001 0.00000 0.00001 0.00345 D2 3.13919 0.00001 -0.00001 0.00026 0.00025 3.13944 D3 -3.13924 0.00000 0.00001 -0.00016 -0.00016 -3.13939 D4 -0.00349 0.00000 -0.00001 0.00010 0.00009 -0.00340 D5 0.00377 0.00000 0.00000 0.00013 0.00013 0.00390 D6 3.13912 -0.00001 0.00000 -0.00026 -0.00026 3.13886 D7 -3.13673 0.00001 0.00000 0.00029 0.00029 -3.13644 D8 -0.00138 0.00000 0.00000 -0.00010 -0.00010 -0.00148 D9 -0.01171 0.00000 -0.00001 0.00004 0.00003 -0.01168 D10 3.12979 0.00000 -0.00002 0.00031 0.00029 3.13008 D11 3.13568 -0.00001 0.00001 -0.00022 -0.00021 3.13547 D12 -0.00600 0.00000 -0.00001 0.00005 0.00005 -0.00595 D13 0.01310 0.00000 0.00000 -0.00021 -0.00021 0.01289 D14 -3.11381 0.00001 0.00000 0.00010 0.00010 -3.11371 D15 -3.12840 -0.00001 0.00002 -0.00050 -0.00048 -3.12888 D16 0.02787 0.00000 0.00002 -0.00018 -0.00017 0.02770 D17 -2.95984 0.00000 0.00016 -0.00114 -0.00098 -2.96082 D18 0.16780 0.00000 0.00019 -0.00120 -0.00101 0.16679 D19 0.18166 0.00000 0.00014 -0.00085 -0.00071 0.18096 D20 -2.97389 0.00000 0.00018 -0.00091 -0.00073 -2.97462 D21 -0.00628 0.00001 0.00000 0.00035 0.00035 -0.00593 D22 -3.13967 0.00001 0.00000 0.00024 0.00025 -3.13942 D23 3.12070 0.00000 0.00000 0.00004 0.00004 3.12074 D24 -0.01269 0.00000 0.00000 -0.00007 -0.00007 -0.01275 D25 -0.00236 -0.00001 0.00000 -0.00031 -0.00031 -0.00267 D26 -3.13772 0.00000 0.00000 0.00009 0.00009 -3.13763 D27 3.13100 -0.00001 0.00000 -0.00020 -0.00020 3.13079 D28 -0.00436 0.00000 -0.00001 0.00020 0.00019 -0.00417 D29 3.12247 0.00122 0.00018 -0.00060 -0.00042 3.12205 D30 0.11056 -0.00124 -0.00027 -0.00035 -0.00062 0.10995 D31 -0.00488 0.00122 0.00014 -0.00054 -0.00039 -0.00527 D32 -3.01679 -0.00124 -0.00030 -0.00029 -0.00059 -3.01738 D33 0.94248 -0.00488 0.00000 0.00000 0.00000 0.94248 D34 -2.32570 -0.00247 0.00045 0.00003 0.00048 -2.32522 D35 -2.32464 -0.00247 0.00044 -0.00020 0.00024 -2.32439 D36 0.69037 -0.00006 0.00089 -0.00017 0.00072 0.69109 D37 3.12040 0.00123 0.00019 -0.00002 0.00017 3.12057 D38 -0.00555 0.00122 0.00015 -0.00057 -0.00042 -0.00596 D39 0.10956 -0.00123 -0.00027 -0.00002 -0.00028 0.10928 D40 -3.01638 -0.00124 -0.00030 -0.00056 -0.00087 -3.01725 D41 0.18351 -0.00001 0.00015 -0.00198 -0.00182 0.18169 D42 -2.95815 0.00000 0.00014 -0.00142 -0.00128 -2.95943 D43 -2.97342 0.00000 0.00019 -0.00144 -0.00125 -2.97467 D44 0.16811 0.00001 0.00018 -0.00089 -0.00071 0.16740 D45 -3.12797 0.00000 0.00001 -0.00018 -0.00017 -3.12815 D46 0.02857 0.00000 0.00002 -0.00006 -0.00004 0.02853 D47 0.01369 -0.00001 0.00002 -0.00073 -0.00071 0.01298 D48 -3.11295 -0.00001 0.00003 -0.00060 -0.00057 -3.11353 D49 3.12932 0.00000 -0.00001 -0.00005 -0.00006 3.12926 D50 -0.00656 0.00000 0.00000 -0.00020 -0.00020 -0.00676 D51 -0.01234 0.00001 -0.00002 0.00047 0.00045 -0.01189 D52 3.13497 0.00000 -0.00001 0.00033 0.00031 3.13528 D53 -0.00633 0.00001 -0.00001 0.00046 0.00046 -0.00587 D54 -3.13979 0.00001 0.00000 0.00033 0.00033 -3.13947 D55 3.12037 0.00000 -0.00002 0.00034 0.00033 3.12070 D56 -0.01309 0.00000 -0.00001 0.00021 0.00020 -0.01289 D57 -0.00282 0.00000 0.00000 0.00007 0.00006 -0.00275 D58 -3.13774 0.00000 0.00000 -0.00012 -0.00011 -3.13786 D59 3.13061 0.00000 -0.00001 0.00020 0.00020 3.13081 D60 -0.00431 0.00000 0.00000 0.00002 0.00002 -0.00430 D61 0.00419 -0.00001 0.00000 -0.00032 -0.00032 0.00387 D62 -3.13655 0.00000 0.00001 -0.00009 -0.00009 -3.13664 D63 3.13911 0.00000 0.00000 -0.00014 -0.00014 3.13897 D64 -0.00163 0.00000 0.00000 0.00009 0.00009 -0.00154 D65 0.00357 0.00000 0.00001 0.00004 0.00005 0.00362 D66 3.13940 0.00000 0.00000 0.00019 0.00020 3.13960 D67 -3.13887 0.00000 0.00001 -0.00018 -0.00018 -3.13905 D68 -0.00304 0.00000 0.00000 -0.00004 -0.00003 -0.00307 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004788 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-1.233094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217662 0.725194 -0.019488 2 6 0 0.243231 0.819624 1.370710 3 6 0 1.220710 0.151006 2.130392 4 6 0 2.167883 -0.631475 1.441471 5 6 0 2.144154 -0.725246 0.053382 6 6 0 1.170356 -0.046572 -0.685837 7 1 0 1.152528 -0.124979 -1.769461 8 1 0 2.884314 -1.336967 -0.456035 9 1 0 2.920379 -1.181861 1.998861 10 6 0 1.207571 0.298544 3.590096 11 6 0 2.160067 -0.097915 4.459487 12 6 0 2.094102 0.101564 5.906880 13 6 0 1.066078 -0.294540 6.685628 14 6 0 0.946373 -0.148908 8.140604 15 6 0 1.826989 0.631885 8.914465 16 6 0 1.676920 0.722684 10.294860 17 6 0 0.639843 0.042652 10.940962 18 6 0 -0.248308 -0.727417 10.189047 19 6 0 -0.096315 -0.818766 8.806783 20 1 0 -0.790878 -1.422189 8.226607 21 1 0 -1.061398 -1.257186 10.678507 22 1 0 0.523633 0.118658 12.018657 23 1 0 2.367690 1.333099 10.870872 24 1 0 2.627156 1.183366 8.429024 25 1 0 0.227466 -0.791752 6.198600 26 1 0 2.998075 0.495255 6.373555 27 1 0 3.102423 -0.492820 4.077466 28 1 0 0.328446 0.796822 3.998236 29 1 0 -0.501000 1.424466 1.883949 30 1 0 -0.547473 1.253776 -0.582081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393636 0.000000 3 C 2.440856 1.406993 0.000000 4 C 2.788963 2.411427 1.408554 0.000000 5 C 2.412562 2.781273 2.436090 1.391454 0.000000 6 C 1.395446 2.416452 2.823600 2.421283 1.398330 7 H 2.158512 3.402906 3.910200 3.405520 2.160185 8 H 3.399134 3.868229 3.416320 2.147445 1.086990 9 H 3.874955 3.401123 2.163958 1.086214 2.143807 10 C 3.767101 2.475308 1.467201 2.530559 3.799168 11 C 4.950925 3.749223 2.523695 3.064827 4.450567 12 C 6.247542 4.951583 3.876483 4.525779 5.911815 13 C 6.835075 5.492430 4.579585 5.369235 6.733085 14 C 8.239064 6.874877 6.023941 6.826665 8.195731 15 C 9.078225 7.710498 6.828065 7.586695 8.970016 16 C 10.417064 9.039099 8.197163 8.969799 10.353872 17 C 10.989793 9.609928 8.830362 9.645190 11.017804 18 C 10.321889 8.966494 8.238421 9.075642 10.414201 19 C 8.965793 7.621994 6.873806 7.707755 9.036065 20 H 8.580587 7.286866 6.609483 7.444298 8.712160 21 H 10.955041 9.625502 8.958867 9.805234 11.110886 22 H 12.057298 10.674678 9.912858 10.730477 12.103968 23 H 11.117198 9.748336 8.894318 9.633955 11.013847 24 H 8.797326 7.458901 6.535796 7.233981 8.603922 25 H 6.400456 5.089725 4.292511 5.140154 6.437532 26 H 6.975283 5.720388 4.613239 5.126812 6.493334 27 H 5.156592 4.150183 2.783246 2.800190 4.143133 28 H 4.019889 2.629006 2.168422 3.458411 4.601668 29 H 2.151402 1.087717 2.155625 3.397884 3.868989 30 H 1.086895 2.151068 3.420538 3.875834 3.400764 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157680 2.488591 0.000000 9 H 3.399863 4.294478 2.460055 0.000000 10 C 4.290000 5.376547 4.675205 2.767191 0.000000 11 C 5.239897 6.309964 5.120755 2.794225 1.349173 12 C 6.658767 7.737189 6.571187 4.195537 2.488418 13 C 7.376372 8.457231 7.442848 5.117769 3.155010 14 C 8.829876 9.912238 8.892092 6.533354 4.579908 15 C 9.646620 10.731916 9.633306 7.232618 5.370633 16 C 11.019259 12.105427 11.012797 8.602156 6.734541 17 C 11.639238 12.721863 11.697544 9.309213 7.377196 18 C 10.988143 12.055339 11.113175 8.793535 6.835081 19 C 9.607839 10.672295 9.744356 7.455205 5.492023 20 H 9.228782 10.265522 9.428816 7.253689 5.334037 21 H 11.644511 12.693907 11.813257 9.549685 7.603557 22 H 12.722017 13.804603 12.779264 10.384222 8.458177 23 H 11.700198 12.782043 11.648818 9.238131 7.444855 24 H 9.312127 10.387271 9.239182 6.857644 5.119898 25 H 6.988549 8.049244 7.186116 5.004176 2.992264 26 H 7.312261 8.372541 7.072007 4.685799 3.315455 27 H 5.159562 6.174460 4.616578 2.197389 2.110510 28 H 4.833287 5.898742 5.561119 3.825024 1.089825 29 H 3.400174 4.299109 4.955945 4.302556 2.664180 30 H 2.156990 2.490149 4.301744 4.961813 4.625982 11 12 13 14 15 11 C 0.000000 12 C 1.462563 0.000000 13 C 2.488208 1.349141 0.000000 14 C 3.876375 2.523795 1.467138 0.000000 15 C 4.526631 3.065642 2.530803 1.408539 0.000000 16 C 5.912563 4.451314 3.799267 2.436019 1.391494 17 C 6.658856 5.240259 4.289900 2.823590 2.421404 18 C 6.246952 4.950864 3.766821 2.440912 2.789107 19 C 4.950744 3.748916 2.474927 1.407018 2.411448 20 H 4.965175 4.003256 2.663548 2.155616 3.397881 21 H 7.099152 5.879780 4.625573 3.420581 3.875979 22 H 7.737304 6.310347 5.376446 3.910191 3.405604 23 H 6.572425 5.121791 4.675433 3.416262 2.147460 24 H 4.197271 2.795649 2.767780 2.164064 1.086303 25 H 2.690886 2.089843 1.089809 2.168284 3.458488 26 H 2.172043 1.090846 2.110398 2.783324 2.801131 27 H 1.090837 2.171810 3.314895 4.612583 5.127207 28 H 2.090010 2.691440 2.992866 4.293653 5.142193 29 H 4.004037 4.966749 5.335432 6.611818 7.448213 30 H 5.880072 7.100150 7.603974 8.960153 9.808630 16 17 18 19 20 16 C 0.000000 17 C 1.398364 0.000000 18 C 2.412570 1.395419 0.000000 19 C 2.781152 2.416338 1.393593 0.000000 20 H 3.868873 3.400066 2.151340 1.087723 0.000000 21 H 3.400803 2.157008 1.086896 2.151035 2.472291 22 H 2.160184 1.086604 2.158519 3.402827 4.299046 23 H 1.086995 2.157689 3.399125 3.868114 4.955835 24 H 2.143949 3.400070 3.875186 3.401254 4.302656 25 H 4.601498 4.832834 4.019225 2.628342 2.355268 26 H 4.144129 5.160166 5.156735 4.150000 4.633201 27 H 6.493496 7.311539 6.973798 5.718794 5.765144 28 H 6.439826 6.990507 6.401726 5.090449 4.904693 29 H 8.716608 9.232574 8.583071 7.288449 6.958217 30 H 11.114758 11.647191 10.955904 9.625473 9.209398 21 22 23 24 25 21 H 0.000000 22 H 2.490236 0.000000 23 H 4.301770 2.488538 0.000000 24 H 4.962046 4.294633 2.460155 0.000000 25 H 4.684802 5.898273 5.561085 3.825493 0.000000 26 H 6.171141 6.175100 4.617924 2.199098 3.059946 27 H 7.841900 8.371772 7.072777 4.687380 3.585240 28 H 7.125773 8.051407 7.188827 5.006533 2.715762 29 H 9.211382 10.269728 9.434114 7.258202 4.904946 30 H 11.548589 12.697022 11.818401 9.554227 7.124770 26 27 28 29 30 26 H 0.000000 27 H 2.501840 0.000000 28 H 3.586085 3.060132 0.000000 29 H 5.767454 4.633807 2.356295 0.000000 30 H 7.843924 6.171201 4.685653 2.472367 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154199 0.1501388 0.1466463 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1795609112 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000105 0.000097 -0.000014 Rot= 1.000000 -0.000001 0.000002 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.108514405 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003934 0.000001139 0.000000049 2 6 0.000000295 -0.000000343 -0.000001216 3 6 -0.000001574 -0.000002037 0.000005547 4 6 0.000002585 -0.000006541 -0.000002748 5 6 -0.000003079 0.000005105 -0.000001604 6 6 0.000005096 -0.000007702 0.000003206 7 1 0.000001546 -0.000002532 0.000001539 8 1 0.000002575 -0.000002886 0.000001259 9 1 -0.000001620 -0.000000909 -0.000003138 10 6 -0.002155423 -0.004144648 0.000460274 11 6 0.002190961 0.008486145 -0.001047160 12 6 0.002067751 -0.008485512 0.001250994 13 6 -0.002106811 0.004155381 -0.000665801 14 6 0.000005479 -0.000010932 0.000007075 15 6 -0.000001666 0.000007194 -0.000001069 16 6 -0.000002512 0.000001323 -0.000001295 17 6 0.000001293 -0.000004708 -0.000000724 18 6 -0.000005544 0.000008107 0.000004022 19 6 0.000002445 0.000003836 -0.000007195 20 1 -0.000001764 0.000000896 0.000002528 21 1 -0.000000208 0.000000221 -0.000000983 22 1 -0.000001356 0.000003164 -0.000000814 23 1 0.000001273 0.000000301 -0.000001105 24 1 0.000000218 0.000000350 0.000001051 25 1 0.000000228 -0.000002966 0.000000195 26 1 0.000003365 0.000002396 -0.000004093 27 1 -0.000001008 -0.000005078 0.000000050 28 1 -0.000000545 -0.000000274 0.000000277 29 1 -0.000000049 -0.000000166 -0.000001242 30 1 0.000001980 0.000001676 0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.008486145 RMS 0.001490495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004863595 RMS 0.000571613 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-07 DEPred=-1.23D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 4.10D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00191 0.00212 0.01326 0.01804 0.01884 Eigenvalues --- 0.02008 0.02032 0.02061 0.02066 0.02082 Eigenvalues --- 0.02095 0.02109 0.02129 0.02130 0.02134 Eigenvalues --- 0.02160 0.02165 0.02174 0.02192 0.02247 Eigenvalues --- 0.02362 0.02384 0.02590 0.02652 0.02824 Eigenvalues --- 0.02894 0.12532 0.14348 0.14973 0.15819 Eigenvalues --- 0.15929 0.15980 0.15988 0.15997 0.16000 Eigenvalues --- 0.16006 0.16015 0.16030 0.16099 0.16177 Eigenvalues --- 0.18039 0.20460 0.21689 0.21876 0.21951 Eigenvalues --- 0.22036 0.22393 0.22508 0.23078 0.23823 Eigenvalues --- 0.26868 0.27187 0.34397 0.34799 0.34870 Eigenvalues --- 0.34990 0.35070 0.35074 0.35122 0.35163 Eigenvalues --- 0.35168 0.35179 0.35185 0.35220 0.35231 Eigenvalues --- 0.35416 0.35561 0.37291 0.39353 0.41255 Eigenvalues --- 0.41407 0.42007 0.42174 0.43924 0.44850 Eigenvalues --- 0.45157 0.45343 0.45808 0.46422 0.47108 Eigenvalues --- 0.47519 0.55492 0.556531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52059430D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95062 0.04938 Iteration 1 RMS(Cart)= 0.00021645 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R2 2.63701 0.00000 0.00000 0.00001 0.00001 2.63702 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65883 0.00000 0.00000 0.00000 0.00000 2.65883 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R6 2.66178 0.00000 0.00000 0.00001 0.00001 2.66179 R7 2.77261 0.00000 -0.00001 0.00000 -0.00001 2.77260 R8 2.62947 0.00000 0.00000 0.00000 0.00000 2.62946 R9 2.05265 0.00000 0.00000 -0.00001 -0.00001 2.05264 R10 2.64246 -0.00001 0.00000 -0.00001 -0.00001 2.64245 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54957 0.00001 0.00000 0.00001 0.00001 2.54957 R14 2.05947 0.00000 0.00000 0.00001 0.00000 2.05948 R15 2.76384 -0.00001 -0.00001 -0.00002 -0.00003 2.76381 R16 2.06138 0.00000 0.00000 0.00001 0.00001 2.06139 R17 2.54951 0.00000 0.00001 -0.00001 0.00000 2.54950 R18 2.06140 0.00000 0.00000 0.00001 0.00001 2.06141 R19 2.77249 0.00000 -0.00001 0.00001 0.00000 2.77249 R20 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R21 2.66175 0.00000 0.00000 0.00000 0.00000 2.66175 R22 2.65888 0.00000 0.00000 0.00000 -0.00001 2.65887 R23 2.62954 0.00000 0.00000 0.00000 0.00000 2.62954 R24 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R25 2.64252 0.00000 0.00000 0.00000 0.00000 2.64253 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63696 0.00000 0.00000 -0.00001 0.00000 2.63696 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63351 0.00000 0.00000 0.00000 0.00000 2.63351 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09588 0.00000 0.00000 -0.00001 -0.00001 2.09587 A2 2.09013 0.00000 0.00000 -0.00001 -0.00001 2.09012 A3 2.09717 0.00000 0.00000 0.00002 0.00002 2.09719 A4 2.11665 0.00000 0.00000 0.00000 0.00000 2.11665 A5 2.08956 0.00000 0.00000 -0.00001 -0.00001 2.08956 A6 2.07696 0.00000 0.00000 0.00000 0.00001 2.07696 A7 2.05678 0.00000 0.00001 0.00000 0.00000 2.05678 A8 2.07506 -0.00001 0.00000 -0.00001 -0.00001 2.07505 A9 2.15135 0.00001 0.00000 0.00002 0.00001 2.15136 A10 2.11050 0.00000 0.00000 0.00000 0.00000 2.11050 A11 2.09019 0.00000 0.00000 0.00001 0.00001 2.09020 A12 2.08240 0.00000 0.00000 -0.00001 0.00000 2.08239 A13 2.10196 0.00000 0.00000 0.00001 0.00000 2.10196 A14 2.08728 0.00000 0.00000 -0.00001 -0.00001 2.08727 A15 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A16 2.08453 0.00000 0.00001 0.00000 0.00001 2.08454 A17 2.10008 0.00000 0.00000 0.00001 0.00001 2.10009 A18 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09854 A19 2.22084 0.00001 -0.00001 0.00002 0.00001 2.22086 A20 2.01063 0.00000 0.00001 -0.00001 0.00000 2.01062 A21 2.05164 0.00000 0.00000 -0.00001 -0.00001 2.05163 A22 2.17218 0.00008 0.00000 0.00003 0.00003 2.17221 A23 2.08357 0.00025 -0.00002 0.00001 -0.00001 2.08357 A24 2.02074 -0.00008 0.00002 -0.00002 0.00000 2.02074 A25 2.17190 0.00008 0.00000 0.00003 0.00003 2.17193 A26 2.02108 -0.00009 0.00001 -0.00006 -0.00005 2.02103 A27 2.08343 0.00026 -0.00002 0.00005 0.00003 2.08345 A28 2.22114 0.00000 0.00000 0.00001 0.00001 2.22115 A29 2.05143 0.00000 0.00000 0.00000 -0.00001 2.05143 A30 2.01052 0.00000 0.00000 -0.00001 0.00000 2.01052 A31 2.15180 0.00000 0.00000 0.00001 0.00000 2.15181 A32 2.07459 0.00000 0.00000 -0.00001 -0.00001 2.07458 A33 2.05679 0.00000 0.00000 0.00000 0.00001 2.05680 A34 2.11037 0.00000 0.00000 -0.00001 -0.00001 2.11036 A35 2.09026 0.00000 0.00000 0.00001 0.00001 2.09027 A36 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 A37 2.10204 0.00000 0.00000 0.00001 0.00000 2.10204 A38 2.08724 0.00000 0.00000 -0.00001 -0.00001 2.08723 A39 2.09387 0.00000 0.00000 0.00001 0.00001 2.09388 A40 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A41 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A42 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A43 2.09581 0.00000 0.00000 -0.00001 0.00000 2.09580 A44 2.09724 0.00000 -0.00001 0.00002 0.00001 2.09725 A45 2.09014 0.00000 0.00000 -0.00001 -0.00001 2.09013 A46 2.11675 0.00000 0.00000 0.00001 0.00000 2.11676 A47 2.07690 0.00000 0.00000 0.00002 0.00002 2.07692 A48 2.08952 0.00000 0.00000 -0.00002 -0.00002 2.08950 D1 0.00345 0.00000 0.00000 0.00001 0.00001 0.00346 D2 3.13944 0.00000 -0.00001 0.00000 -0.00001 3.13943 D3 -3.13939 0.00000 0.00001 0.00004 0.00005 -3.13934 D4 -0.00340 0.00000 0.00000 0.00003 0.00003 -0.00337 D5 0.00390 0.00000 -0.00001 -0.00001 -0.00002 0.00388 D6 3.13886 0.00000 0.00001 -0.00001 0.00000 3.13886 D7 -3.13644 0.00000 -0.00001 -0.00004 -0.00006 -3.13650 D8 -0.00148 0.00000 0.00000 -0.00004 -0.00003 -0.00152 D9 -0.01168 0.00000 0.00000 -0.00002 -0.00002 -0.01170 D10 3.13008 0.00000 -0.00001 -0.00004 -0.00006 3.13003 D11 3.13547 0.00000 0.00001 -0.00001 0.00000 3.13547 D12 -0.00595 0.00000 0.00000 -0.00003 -0.00003 -0.00599 D13 0.01289 0.00000 0.00001 0.00003 0.00004 0.01293 D14 -3.11371 0.00000 -0.00001 0.00004 0.00003 -3.11368 D15 -3.12888 0.00000 0.00002 0.00005 0.00007 -3.12881 D16 0.02770 0.00000 0.00001 0.00006 0.00007 0.02777 D17 -2.96082 0.00000 0.00005 0.00028 0.00032 -2.96050 D18 0.16679 0.00000 0.00005 0.00026 0.00031 0.16710 D19 0.18096 0.00000 0.00003 0.00025 0.00029 0.18124 D20 -2.97462 0.00000 0.00004 0.00024 0.00027 -2.97434 D21 -0.00593 0.00000 -0.00002 -0.00003 -0.00005 -0.00597 D22 -3.13942 0.00000 -0.00001 -0.00001 -0.00002 -3.13944 D23 3.12074 0.00000 0.00000 -0.00004 -0.00004 3.12070 D24 -0.01275 0.00000 0.00000 -0.00002 -0.00002 -0.01277 D25 -0.00267 0.00000 0.00002 0.00002 0.00004 -0.00263 D26 -3.13763 0.00000 0.00000 0.00002 0.00001 -3.13762 D27 3.13079 0.00000 0.00001 0.00000 0.00001 3.13081 D28 -0.00417 0.00000 -0.00001 0.00000 -0.00001 -0.00418 D29 3.12205 0.00123 0.00002 0.00008 0.00010 3.12215 D30 0.10995 -0.00123 0.00003 -0.00009 -0.00006 0.10988 D31 -0.00527 0.00123 0.00002 0.00009 0.00011 -0.00516 D32 -3.01738 -0.00123 0.00003 -0.00008 -0.00005 -3.01743 D33 0.94248 -0.00486 0.00000 0.00000 0.00000 0.94248 D34 -2.32522 -0.00247 -0.00002 0.00011 0.00009 -2.32513 D35 -2.32439 -0.00247 -0.00001 0.00016 0.00015 -2.32424 D36 0.69109 -0.00007 -0.00004 0.00028 0.00024 0.69133 D37 3.12057 0.00123 -0.00001 0.00002 0.00002 3.12058 D38 -0.00596 0.00123 0.00002 0.00009 0.00011 -0.00586 D39 0.10928 -0.00123 0.00001 -0.00009 -0.00008 0.10921 D40 -3.01725 -0.00122 0.00004 -0.00003 0.00001 -3.01723 D41 0.18169 0.00000 0.00009 -0.00003 0.00006 0.18175 D42 -2.95943 0.00000 0.00006 -0.00014 -0.00008 -2.95952 D43 -2.97467 0.00000 0.00006 -0.00009 -0.00003 -2.97469 D44 0.16740 0.00000 0.00004 -0.00020 -0.00017 0.16723 D45 -3.12815 0.00000 0.00001 -0.00007 -0.00006 -3.12821 D46 0.02853 0.00000 0.00000 -0.00011 -0.00011 0.02843 D47 0.01298 0.00000 0.00003 0.00004 0.00008 0.01306 D48 -3.11353 0.00000 0.00003 0.00001 0.00003 -3.11349 D49 3.12926 0.00000 0.00000 0.00010 0.00010 3.12936 D50 -0.00676 0.00000 0.00001 0.00007 0.00008 -0.00667 D51 -0.01189 0.00000 -0.00002 -0.00001 -0.00003 -0.01192 D52 3.13528 0.00000 -0.00002 -0.00004 -0.00005 3.13523 D53 -0.00587 0.00000 -0.00002 -0.00003 -0.00005 -0.00592 D54 -3.13947 0.00000 -0.00002 -0.00005 -0.00007 -3.13953 D55 3.12070 0.00000 -0.00002 0.00001 0.00000 3.12070 D56 -0.01289 0.00000 -0.00001 -0.00001 -0.00002 -0.01291 D57 -0.00275 0.00000 0.00000 -0.00003 -0.00003 -0.00279 D58 -3.13786 0.00000 0.00001 0.00003 0.00003 -3.13783 D59 3.13081 0.00000 -0.00001 -0.00001 -0.00002 3.13079 D60 -0.00430 0.00000 0.00000 0.00005 0.00005 -0.00425 D61 0.00387 0.00000 0.00002 0.00007 0.00008 0.00395 D62 -3.13664 0.00000 0.00000 0.00000 0.00001 -3.13663 D63 3.13897 0.00000 0.00001 0.00001 0.00002 3.13899 D64 -0.00154 0.00000 0.00000 -0.00005 -0.00006 -0.00160 D65 0.00362 0.00000 0.00000 -0.00005 -0.00005 0.00357 D66 3.13960 0.00000 -0.00001 -0.00002 -0.00003 3.13957 D67 -3.13905 0.00000 0.00001 0.00002 0.00003 -3.13903 D68 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00303 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.077181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.407 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4672 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3492 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4626 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0908 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3491 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0908 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4671 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4085 -DE/DX = 0.0 ! ! R22 R(14,19) 1.407 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3915 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0852 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7556 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1591 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2751 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7232 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8446 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8924 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.263 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9229 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7589 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3127 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4333 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5926 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9726 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4348 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3257 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2384 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2449 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.2005 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5501 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.4567 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3801 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7799 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.4408 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7994 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3715 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.262 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5385 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1944 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2893 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8651 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8456 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9153 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7633 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3158 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.438 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5903 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9701 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.435 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2354 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3286 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0808 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1631 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.756 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2811 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9976 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7206 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1974 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8768 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8741 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1947 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2235 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8433 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7048 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0849 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6694 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3406 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.649 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.341 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7387 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4025 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.2718 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.5871 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -169.6426 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 9.5564 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 10.368 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -170.4331 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3396 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8756 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8053 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7307 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1529 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.773 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.3813 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2388 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.8804 -DE/DX = 0.0012 ! ! D30 D(3,10,11,27) 6.2994 -DE/DX = -0.0012 ! ! D31 D(28,10,11,12) -0.3021 -DE/DX = 0.0012 ! ! D32 D(28,10,11,27) -172.8831 -DE/DX = -0.0012 ! ! D33 D(10,11,12,13) 54.0001 -DE/DX = -0.0049 ! ! D34 D(10,11,12,26) -133.2254 -DE/DX = -0.0025 ! ! D35 D(27,11,12,13) -133.178 -DE/DX = -0.0025 ! ! D36 D(27,11,12,26) 39.5965 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 178.7953 -DE/DX = 0.0012 ! ! D38 D(11,12,13,25) -0.3417 -DE/DX = 0.0012 ! ! D39 D(26,12,13,14) 6.2614 -DE/DX = -0.0012 ! ! D40 D(26,12,13,25) -172.8756 -DE/DX = -0.0012 ! ! D41 D(12,13,14,15) 10.4099 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -169.5631 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -170.4358 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 9.5912 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.2296 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.6348 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7437 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.3919 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.2935 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3871 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.681 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6384 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3365 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8781 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8029 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7387 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1578 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.786 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.382 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2461 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2219 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.716 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8497 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0882 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2074 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.8857 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8544 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01473143 RMS(Int)= 0.00369132 Iteration 2 RMS(Cart)= 0.00013404 RMS(Int)= 0.00369093 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369093 Iteration 1 RMS(Cart)= 0.00751973 RMS(Int)= 0.00187128 Iteration 2 RMS(Cart)= 0.00382518 RMS(Int)= 0.00209189 Iteration 3 RMS(Cart)= 0.00194170 RMS(Int)= 0.00234260 Iteration 4 RMS(Cart)= 0.00098455 RMS(Int)= 0.00249454 Iteration 5 RMS(Cart)= 0.00049894 RMS(Int)= 0.00257665 Iteration 6 RMS(Cart)= 0.00025278 RMS(Int)= 0.00261942 Iteration 7 RMS(Cart)= 0.00012805 RMS(Int)= 0.00264136 Iteration 8 RMS(Cart)= 0.00006486 RMS(Int)= 0.00265255 Iteration 9 RMS(Cart)= 0.00003285 RMS(Int)= 0.00265823 Iteration 10 RMS(Cart)= 0.00001664 RMS(Int)= 0.00266112 Iteration 11 RMS(Cart)= 0.00000843 RMS(Int)= 0.00266258 Iteration 12 RMS(Cart)= 0.00000427 RMS(Int)= 0.00266332 Iteration 13 RMS(Cart)= 0.00000216 RMS(Int)= 0.00266369 Iteration 14 RMS(Cart)= 0.00000109 RMS(Int)= 0.00266388 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.00266398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244578 0.748313 -0.036613 2 6 0 0.260671 0.844704 1.353593 3 6 0 1.217002 0.156287 2.122504 4 6 0 2.152551 -0.647977 1.442799 5 6 0 2.138305 -0.743730 0.054716 6 6 0 1.185705 -0.045313 -0.693715 7 1 0 1.175172 -0.125300 -1.777319 8 1 0 2.869152 -1.372407 -0.447494 9 1 0 2.888195 -1.213672 2.007348 10 6 0 1.195009 0.306814 3.581795 11 6 0 2.131555 -0.108435 4.459738 12 6 0 2.065700 0.112367 5.904034 13 6 0 1.052884 -0.302817 6.692742 14 6 0 0.942064 -0.154296 8.148134 15 6 0 1.811979 0.648247 8.911817 16 6 0 1.671315 0.741057 10.293070 17 6 0 0.654424 0.041346 10.950214 18 6 0 -0.223134 -0.750474 10.208487 19 6 0 -0.080514 -0.843845 8.825354 20 1 0 -0.766694 -1.464272 8.253164 21 1 0 -1.020617 -1.295736 10.706583 22 1 0 0.545431 0.118968 12.028549 23 1 0 2.353520 1.368367 10.861111 24 1 0 2.596101 1.214959 8.417763 25 1 0 0.221210 -0.819877 6.214516 26 1 0 2.969154 0.512886 6.365897 27 1 0 3.073030 -0.509962 4.082457 28 1 0 0.323471 0.824693 3.981784 29 1 0 -0.474412 1.466613 1.859604 30 1 0 -0.504129 1.292492 -0.606431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393637 0.000000 3 C 2.440879 1.407022 0.000000 4 C 2.789022 2.411486 1.408578 0.000000 5 C 2.412620 2.781315 2.436099 1.391455 0.000000 6 C 1.395472 2.416462 2.823599 2.421299 1.398350 7 H 2.158532 3.402915 3.910199 3.405528 2.160193 8 H 3.399215 3.868290 3.416343 2.147446 1.087009 9 H 3.875032 3.401204 2.164010 1.086231 2.143817 10 C 3.767110 2.475318 1.467199 2.530577 3.799176 11 C 4.950947 3.749243 2.523718 3.064877 4.450603 12 C 6.245975 4.949845 3.875847 4.526399 5.912081 13 C 6.858750 5.518235 4.596171 5.374970 6.740618 14 C 8.263854 6.901311 6.039891 6.831583 8.202551 15 C 9.085217 7.718284 6.833066 7.588308 8.971752 16 C 10.427751 9.050686 8.204054 8.971527 10.355992 17 C 11.017175 9.638234 8.846365 9.649378 11.024071 18 C 10.364709 9.010428 8.263131 9.082493 10.424755 19 C 9.009724 7.667778 6.900146 7.715378 9.047501 20 H 8.639364 7.347852 6.644265 7.454489 8.727700 21 H 11.008865 9.679958 8.988978 9.813576 11.124107 22 H 12.085311 10.703386 9.928854 10.734484 12.110086 23 H 11.117216 9.749212 8.895171 9.633828 11.012967 24 H 8.787713 7.449418 6.530926 7.233077 8.601547 25 H 6.444873 5.138187 4.323085 5.150623 6.451682 26 H 6.962103 5.706941 4.604735 5.123606 6.488482 27 H 5.152682 4.146225 2.780314 2.798950 4.141383 28 H 4.019897 2.629017 2.168429 3.458429 4.601677 29 H 2.151404 1.087734 2.155678 3.397963 3.869047 30 H 1.086916 2.151076 3.420575 3.875914 3.400849 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157730 2.488630 0.000000 9 H 3.399894 4.294497 2.460042 0.000000 10 C 4.289996 5.376544 4.675223 2.767245 0.000000 11 C 5.239914 6.309979 5.120801 2.794329 1.349198 12 C 6.658044 7.736454 6.572062 4.197505 2.487711 13 C 7.392137 8.472803 7.444852 5.113799 3.173301 14 C 8.845877 9.928233 8.892823 6.528320 4.596527 15 C 9.650880 10.735992 9.633139 7.231644 5.376464 16 C 11.025590 12.111607 11.011869 8.599707 6.742154 17 C 11.656366 12.739272 11.696644 9.302670 7.392990 18 C 11.015448 12.083280 11.113009 8.783713 6.858719 19 C 9.636060 10.700922 9.745031 7.445483 5.517779 20 H 9.266712 10.304090 9.430232 7.240942 5.367188 21 H 11.678964 12.729462 11.813112 9.537412 7.631498 22 H 12.739425 13.822382 12.777932 10.377329 8.473776 23 H 11.699414 12.780824 11.647415 9.238070 7.446978 24 H 9.305726 10.380512 9.239146 6.861268 5.116090 25 H 7.018110 8.078485 7.190221 4.996815 3.024721 26 H 7.302766 8.362871 7.070122 4.688764 3.307760 27 H 5.156521 6.171451 4.615824 2.198966 2.108257 28 H 4.833285 5.898741 5.561137 3.825067 1.089847 29 H 3.400197 4.299130 4.956022 4.302660 2.664215 30 H 2.157053 2.490214 4.301857 4.961911 4.625999 11 12 13 14 15 11 C 0.000000 12 C 1.462560 0.000000 13 C 2.487493 1.349161 0.000000 14 C 3.875727 2.523817 1.467143 0.000000 15 C 4.527218 3.065664 2.530819 1.408559 0.000000 16 C 5.912801 4.451340 3.799276 2.436024 1.391496 17 C 6.658125 5.240294 4.289906 2.823590 2.421431 18 C 6.245389 4.950916 3.766840 2.440936 2.789168 19 C 4.949008 3.748958 2.474942 1.407043 2.411503 20 H 4.962683 4.003331 2.663599 2.155672 3.397958 21 H 7.097108 5.879845 4.625604 3.420622 3.876062 22 H 7.736563 6.310384 5.376453 3.910193 3.405628 23 H 6.573263 5.121815 4.675448 3.416278 2.147461 24 H 4.199183 2.795687 2.767827 2.164116 1.086324 25 H 2.689762 2.089886 1.089831 2.168296 3.458521 26 H 2.172798 1.090853 2.108149 2.780395 2.799837 27 H 1.090843 2.172591 3.307187 4.604047 5.123906 28 H 2.090057 2.690319 3.025329 4.324298 5.152865 29 H 4.004065 4.964229 5.368681 6.646756 7.458620 30 H 5.880093 7.098089 7.631987 8.990388 9.817151 16 17 18 19 20 16 C 0.000000 17 C 1.398392 0.000000 18 C 2.412624 1.395437 0.000000 19 C 2.781188 2.416346 1.393598 0.000000 20 H 3.868925 3.400080 2.151338 1.087738 0.000000 21 H 3.400884 2.157060 1.086917 2.151051 2.472275 22 H 2.160208 1.086605 2.158529 3.402833 4.299053 23 H 1.087011 2.157742 3.399199 3.868166 4.955903 24 H 2.143966 3.400116 3.875268 3.401334 4.302763 25 H 4.601513 4.832827 4.019211 2.628324 2.355267 26 H 4.142359 5.157159 5.152890 4.146097 4.628984 27 H 6.488572 7.302033 6.960660 5.705383 5.748825 28 H 6.454147 7.020127 6.446066 5.138813 4.967143 29 H 8.732349 9.270645 8.641902 7.349493 7.039398 30 H 11.128151 11.681766 11.009774 9.679977 9.282301 21 22 23 24 25 21 H 0.000000 22 H 2.490278 0.000000 23 H 4.301875 2.488594 0.000000 24 H 4.962150 4.294674 2.460148 0.000000 25 H 4.684787 5.898264 5.561115 3.825567 0.000000 26 H 6.166923 6.172134 4.617121 2.200507 3.057838 27 H 7.826520 8.362099 7.070783 4.690170 3.574158 28 H 7.178141 8.080702 7.193179 4.999507 2.774917 29 H 9.284285 10.308427 9.435782 7.245746 4.967614 30 H 11.616796 12.732692 11.818478 9.542197 7.177293 26 27 28 29 30 26 H 0.000000 27 H 2.504218 0.000000 28 H 3.575032 3.058024 0.000000 29 H 5.751036 4.629499 2.356338 0.000000 30 H 7.828463 6.166893 4.685667 2.472353 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3322758 0.1494301 0.1463783 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.8018866559 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001499 0.002634 -0.000062 Rot= 1.000000 -0.000138 -0.000001 -0.000008 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107834840 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033658 -0.000000319 -0.000027156 2 6 0.000038121 -0.000026226 0.000056504 3 6 -0.000044136 -0.000118690 -0.000166915 4 6 -0.000027451 0.000040868 0.000045315 5 6 -0.000019303 0.000013440 -0.000033884 6 6 -0.000003585 0.000007211 0.000016832 7 1 -0.000000425 -0.000004551 0.000002220 8 1 -0.000009482 0.000002536 0.000004166 9 1 -0.000008867 -0.000008891 0.000002467 10 6 -0.002488980 -0.004472254 0.000809747 11 6 0.002772517 0.010917783 -0.002244151 12 6 0.002539402 -0.010919454 0.002481676 13 6 -0.002391737 0.004471755 -0.001036398 14 6 -0.000070368 0.000087324 0.000169886 15 6 -0.000029479 -0.000033419 -0.000048038 16 6 -0.000025115 -0.000011539 0.000028948 17 6 0.000014608 0.000016164 -0.000018628 18 6 0.000034764 -0.000009244 0.000035310 19 6 0.000043031 0.000021070 -0.000060413 20 1 -0.000002890 0.000018867 0.000003723 21 1 0.000011024 0.000009855 -0.000006782 22 1 -0.000001846 0.000006430 -0.000002002 23 1 -0.000007443 -0.000005670 -0.000003964 24 1 -0.000014866 0.000013914 -0.000000726 25 1 -0.000106709 0.000190041 -0.000029445 26 1 -0.000059205 0.000748943 -0.000273470 27 1 -0.000089314 -0.000745548 0.000261337 28 1 -0.000102392 -0.000190902 0.000029589 29 1 0.000005751 -0.000009450 -0.000003818 30 1 0.000010716 -0.000010044 0.000008070 ------------------------------------------------------------------- Cartesian Forces: Max 0.010919454 RMS 0.001882343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005803040 RMS 0.000688668 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.00212 0.01327 0.01804 0.01884 Eigenvalues --- 0.02008 0.02036 0.02061 0.02066 0.02083 Eigenvalues --- 0.02095 0.02110 0.02129 0.02130 0.02135 Eigenvalues --- 0.02160 0.02165 0.02174 0.02192 0.02246 Eigenvalues --- 0.02362 0.02384 0.02590 0.02654 0.02825 Eigenvalues --- 0.02894 0.12511 0.14338 0.14971 0.15817 Eigenvalues --- 0.15926 0.15975 0.15988 0.15996 0.16000 Eigenvalues --- 0.16006 0.16014 0.16029 0.16097 0.16161 Eigenvalues --- 0.18037 0.20465 0.21689 0.21877 0.21951 Eigenvalues --- 0.22036 0.22393 0.22511 0.23078 0.23823 Eigenvalues --- 0.26868 0.27187 0.34394 0.34799 0.34870 Eigenvalues --- 0.34990 0.35070 0.35074 0.35122 0.35163 Eigenvalues --- 0.35168 0.35179 0.35185 0.35220 0.35231 Eigenvalues --- 0.35416 0.35560 0.37290 0.39352 0.41255 Eigenvalues --- 0.41407 0.42007 0.42174 0.43924 0.44850 Eigenvalues --- 0.45157 0.45343 0.45808 0.46422 0.47108 Eigenvalues --- 0.47519 0.55492 0.556531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63491287D-05 EMin= 1.90862775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01214400 RMS(Int)= 0.00005810 Iteration 2 RMS(Cart)= 0.00017144 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001575 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 0.00001 0.00000 0.00010 0.00010 2.63369 R2 2.63706 -0.00004 0.00000 -0.00005 -0.00005 2.63701 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.65889 -0.00007 0.00000 -0.00035 -0.00035 2.65854 R5 2.05552 -0.00001 0.00000 -0.00002 -0.00002 2.05550 R6 2.66183 -0.00006 0.00000 -0.00028 -0.00028 2.66155 R7 2.77260 0.00011 0.00000 0.00094 0.00094 2.77354 R8 2.62947 0.00002 0.00000 0.00011 0.00011 2.62958 R9 2.05268 0.00000 0.00000 -0.00003 -0.00003 2.05265 R10 2.64250 -0.00003 0.00000 -0.00017 -0.00017 2.64233 R11 2.05415 -0.00001 0.00000 0.00000 0.00000 2.05415 R12 2.05338 0.00000 0.00000 -0.00002 -0.00002 2.05336 R13 2.54961 -0.00013 0.00000 -0.00115 -0.00115 2.54846 R14 2.05951 0.00000 0.00000 0.00001 0.00001 2.05952 R15 2.76384 0.00041 0.00000 0.00282 0.00282 2.76666 R16 2.06140 0.00011 0.00000 0.00043 0.00043 2.06183 R17 2.54954 -0.00012 0.00000 -0.00121 -0.00121 2.54834 R18 2.06141 0.00011 0.00000 0.00044 0.00044 2.06185 R19 2.77250 0.00011 0.00000 0.00104 0.00104 2.77354 R20 2.05948 0.00000 0.00000 -0.00002 -0.00002 2.05947 R21 2.66179 -0.00005 0.00000 -0.00032 -0.00032 2.66147 R22 2.65893 -0.00007 0.00000 -0.00038 -0.00038 2.65855 R23 2.62955 0.00001 0.00000 0.00010 0.00010 2.62965 R24 2.05285 0.00000 0.00000 -0.00002 -0.00002 2.05283 R25 2.64258 -0.00005 0.00000 -0.00012 -0.00012 2.64245 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63699 -0.00002 0.00000 -0.00010 -0.00010 2.63690 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63352 0.00002 0.00000 0.00016 0.00016 2.63368 R30 2.05398 -0.00002 0.00000 -0.00003 -0.00003 2.05394 R31 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.09586 0.00000 0.00000 -0.00006 -0.00006 2.09580 A2 2.09011 0.00000 0.00000 -0.00008 -0.00008 2.09003 A3 2.09721 0.00000 0.00000 0.00014 0.00014 2.09735 A4 2.11665 0.00000 0.00000 -0.00003 -0.00003 2.11662 A5 2.08954 0.00000 0.00000 -0.00006 -0.00006 2.08948 A6 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A7 2.05680 0.00001 0.00000 0.00017 0.00017 2.05696 A8 2.07505 -0.00002 0.00000 -0.00020 -0.00020 2.07485 A9 2.15134 0.00001 0.00000 0.00003 0.00003 2.15137 A10 2.11049 0.00000 0.00000 -0.00010 -0.00010 2.11039 A11 2.09021 0.00000 0.00000 0.00009 0.00009 2.09030 A12 2.08239 0.00000 0.00000 0.00001 0.00001 2.08240 A13 2.10195 0.00000 0.00000 0.00002 0.00002 2.10197 A14 2.08726 0.00000 0.00000 -0.00008 -0.00008 2.08718 A15 2.09394 0.00000 0.00000 0.00007 0.00007 2.09401 A16 2.08456 -0.00001 0.00000 0.00000 0.00000 2.08455 A17 2.10007 0.00001 0.00000 0.00006 0.00006 2.10014 A18 2.09854 0.00001 0.00000 -0.00006 -0.00006 2.09848 A19 2.22085 -0.00002 0.00000 0.00004 0.00004 2.22089 A20 2.01061 0.00002 0.00000 0.00019 0.00019 2.01081 A21 2.05165 0.00000 0.00000 -0.00022 -0.00022 2.05143 A22 2.17107 0.00018 0.00000 0.00016 0.00009 2.17116 A23 2.07983 0.00063 0.00000 0.00386 0.00380 2.08362 A24 2.02192 -0.00039 0.00000 -0.00105 -0.00112 2.02080 A25 2.17079 0.00023 0.00000 0.00050 0.00043 2.17122 A26 2.02222 -0.00042 0.00000 -0.00145 -0.00153 2.02069 A27 2.07969 0.00061 0.00000 0.00403 0.00396 2.08365 A28 2.22114 -0.00006 0.00000 -0.00028 -0.00028 2.22086 A29 2.05145 0.00003 0.00000 0.00004 0.00004 2.05149 A30 2.01051 0.00003 0.00000 0.00027 0.00027 2.01078 A31 2.15180 -0.00004 0.00000 -0.00034 -0.00034 2.15145 A32 2.07457 0.00003 0.00000 0.00013 0.00013 2.07470 A33 2.05682 0.00001 0.00000 0.00021 0.00021 2.05703 A34 2.11035 0.00001 0.00000 -0.00007 -0.00007 2.11028 A35 2.09029 -0.00001 0.00000 0.00006 0.00006 2.09035 A36 2.08245 -0.00001 0.00000 0.00001 0.00001 2.08246 A37 2.10204 0.00000 0.00000 -0.00002 -0.00002 2.10202 A38 2.08722 0.00000 0.00000 -0.00003 -0.00003 2.08719 A39 2.09390 0.00000 0.00000 0.00006 0.00006 2.09395 A40 2.08455 -0.00001 0.00000 -0.00001 -0.00001 2.08454 A41 2.09850 0.00001 0.00000 -0.00001 -0.00001 2.09849 A42 2.10012 0.00001 0.00000 0.00001 0.00001 2.10013 A43 2.09579 0.00001 0.00000 -0.00001 -0.00001 2.09577 A44 2.09727 0.00000 0.00000 0.00009 0.00009 2.09736 A45 2.09013 0.00000 0.00000 -0.00008 -0.00008 2.09005 A46 2.11675 -0.00001 0.00000 -0.00010 -0.00010 2.11665 A47 2.07693 0.00000 0.00000 0.00021 0.00021 2.07715 A48 2.08949 0.00001 0.00000 -0.00011 -0.00011 2.08938 D1 0.00346 0.00001 0.00000 0.00027 0.00027 0.00373 D2 3.13943 0.00000 0.00000 -0.00005 -0.00005 3.13939 D3 -3.13934 0.00000 0.00000 0.00037 0.00037 -3.13898 D4 -0.00337 0.00000 0.00000 0.00005 0.00005 -0.00332 D5 0.00388 0.00000 0.00000 -0.00015 -0.00015 0.00373 D6 3.13886 -0.00001 0.00000 -0.00018 -0.00018 3.13868 D7 -3.13650 0.00000 0.00000 -0.00025 -0.00025 -3.13674 D8 -0.00152 0.00000 0.00000 -0.00028 -0.00028 -0.00180 D9 -0.01170 -0.00001 0.00000 -0.00015 -0.00015 -0.01186 D10 3.13003 -0.00002 0.00000 -0.00073 -0.00073 3.12929 D11 3.13547 0.00000 0.00000 0.00016 0.00016 3.13563 D12 -0.00599 -0.00001 0.00000 -0.00042 -0.00042 -0.00641 D13 0.01293 0.00000 0.00000 -0.00008 -0.00008 0.01285 D14 -3.11368 0.00000 0.00000 -0.00008 -0.00008 -3.11376 D15 -3.12881 0.00002 0.00000 0.00053 0.00053 -3.12828 D16 0.02777 0.00002 0.00000 0.00053 0.00053 0.02829 D17 -2.96050 -0.00003 0.00000 0.00420 0.00420 -2.95630 D18 0.16710 0.00009 0.00000 0.00614 0.00614 0.17324 D19 0.18124 -0.00005 0.00000 0.00358 0.00358 0.18482 D20 -2.97434 0.00007 0.00000 0.00552 0.00552 -2.96882 D21 -0.00597 0.00001 0.00000 0.00020 0.00020 -0.00577 D22 -3.13944 0.00000 0.00000 0.00018 0.00018 -3.13927 D23 3.12070 0.00000 0.00000 0.00020 0.00020 3.12090 D24 -0.01277 0.00000 0.00000 0.00018 0.00018 -0.01259 D25 -0.00263 0.00000 0.00000 -0.00008 -0.00008 -0.00272 D26 -3.13762 0.00000 0.00000 -0.00005 -0.00005 -3.13767 D27 3.13081 0.00000 0.00000 -0.00006 -0.00006 3.13075 D28 -0.00418 0.00000 0.00000 -0.00003 -0.00003 -0.00421 D29 3.10635 0.00160 0.00000 0.00836 0.00839 3.11474 D30 0.12567 -0.00159 0.00000 -0.01450 -0.01452 0.11116 D31 -0.02096 0.00148 0.00000 0.00638 0.00640 -0.01455 D32 -3.00164 -0.00172 0.00000 -0.01648 -0.01650 -3.01814 D33 1.00531 -0.00580 0.00000 0.00000 0.00000 1.00531 D34 -2.29327 -0.00260 0.00000 0.02322 0.02321 -2.27006 D35 -2.29238 -0.00262 0.00000 0.02258 0.02257 -2.26980 D36 0.69223 0.00058 0.00000 0.04581 0.04578 0.73801 D37 3.10479 0.00164 0.00000 0.00982 0.00984 3.11463 D38 -0.02165 0.00149 0.00000 0.00744 0.00746 -0.01419 D39 0.12500 -0.00157 0.00000 -0.01365 -0.01368 0.11132 D40 -3.00144 -0.00172 0.00000 -0.01603 -0.01606 -3.01750 D41 0.18175 -0.00005 0.00000 0.00413 0.00413 0.18588 D42 -2.95952 -0.00005 0.00000 0.00323 0.00323 -2.95629 D43 -2.97469 0.00009 0.00000 0.00646 0.00646 -2.96823 D44 0.16723 0.00009 0.00000 0.00556 0.00556 0.17279 D45 -3.12821 0.00001 0.00000 -0.00050 -0.00050 -3.12871 D46 0.02843 0.00001 0.00000 -0.00035 -0.00035 0.02808 D47 0.01306 0.00000 0.00000 0.00039 0.00039 0.01345 D48 -3.11349 0.00001 0.00000 0.00054 0.00054 -3.11295 D49 3.12936 -0.00001 0.00000 0.00038 0.00038 3.12974 D50 -0.00667 -0.00001 0.00000 0.00020 0.00020 -0.00647 D51 -0.01192 -0.00001 0.00000 -0.00048 -0.00048 -0.01239 D52 3.13523 -0.00001 0.00000 -0.00065 -0.00065 3.13458 D53 -0.00592 0.00000 0.00000 0.00003 0.00003 -0.00589 D54 -3.13953 0.00000 0.00000 -0.00012 -0.00012 -3.13965 D55 3.12070 0.00000 0.00000 -0.00012 -0.00012 3.12058 D56 -0.01291 0.00000 0.00000 -0.00026 -0.00026 -0.01318 D57 -0.00279 0.00000 0.00000 -0.00038 -0.00038 -0.00317 D58 -3.13783 0.00000 0.00000 0.00013 0.00013 -3.13769 D59 3.13079 0.00000 0.00000 -0.00023 -0.00023 3.13056 D60 -0.00425 0.00000 0.00000 0.00028 0.00028 -0.00397 D61 0.00395 -0.00001 0.00000 0.00030 0.00030 0.00425 D62 -3.13663 0.00000 0.00000 0.00021 0.00021 -3.13642 D63 3.13899 -0.00001 0.00000 -0.00022 -0.00022 3.13877 D64 -0.00160 0.00000 0.00000 -0.00031 -0.00031 -0.00190 D65 0.00357 0.00001 0.00000 0.00013 0.00013 0.00370 D66 3.13957 0.00001 0.00000 0.00031 0.00031 3.13988 D67 -3.13903 0.00000 0.00000 0.00023 0.00023 -3.13880 D68 -0.00303 0.00000 0.00000 0.00040 0.00040 -0.00262 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.037354 0.001800 NO RMS Displacement 0.012212 0.001200 NO Predicted change in Energy=-3.360366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248356 0.757870 -0.034195 2 6 0 0.267919 0.855047 1.355965 3 6 0 1.219325 0.158616 2.123433 4 6 0 2.146169 -0.654630 1.442795 5 6 0 2.128333 -0.751437 0.054765 6 6 0 1.180861 -0.044916 -0.692399 7 1 0 1.167576 -0.125746 -1.775901 8 1 0 2.852395 -1.387296 -0.448234 9 1 0 2.877748 -1.226477 2.006399 10 6 0 1.201811 0.311251 3.583067 11 6 0 2.137935 -0.107524 4.458848 12 6 0 2.071935 0.106973 5.905597 13 6 0 1.059932 -0.311545 6.692491 14 6 0 0.944634 -0.158950 8.147670 15 6 0 1.805103 0.654918 8.909752 16 6 0 1.660621 0.751887 10.290380 17 6 0 0.649192 0.045025 10.948161 18 6 0 -0.219335 -0.757807 10.207739 19 6 0 -0.072901 -0.855218 8.825198 20 1 0 -0.752272 -1.484039 8.254075 21 1 0 -1.012710 -1.308646 10.706222 22 1 0 0.537082 0.125985 12.025928 23 1 0 2.335623 1.387929 10.857290 24 1 0 2.584670 1.227286 8.415038 25 1 0 0.231515 -0.832959 6.213360 26 1 0 2.968422 0.526832 6.364399 27 1 0 3.072248 -0.527802 4.083528 28 1 0 0.333163 0.832538 3.984918 29 1 0 -0.460403 1.484146 1.862835 30 1 0 -0.496268 1.308691 -0.602922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393689 0.000000 3 C 2.440746 1.406839 0.000000 4 C 2.788969 2.411324 1.408431 0.000000 5 C 2.412516 2.781196 2.435956 1.391516 0.000000 6 C 1.395444 2.416442 2.823441 2.421286 1.398260 7 H 2.158538 3.402929 3.910032 3.405490 2.160065 8 H 3.399145 3.868172 3.416173 2.147451 1.087010 9 H 3.874965 3.401031 2.163920 1.086217 2.143866 10 C 3.767376 2.475449 1.467697 2.530909 3.799561 11 C 4.950439 3.748517 2.523655 3.065284 4.450917 12 C 6.247418 4.951085 3.877419 4.527931 5.913737 13 C 6.859344 5.519667 4.595948 5.371865 6.737536 14 C 8.262462 6.900246 6.038852 6.829696 8.200445 15 C 9.079000 7.711205 6.829610 7.588590 8.971795 16 C 10.420719 9.042900 8.200350 8.971835 10.355992 17 C 11.012763 9.633885 8.843855 9.647925 11.022173 18 C 10.364035 9.010695 8.262299 9.079125 10.420867 19 C 9.010776 7.670111 6.900098 7.711316 9.043047 20 H 8.644236 7.355000 6.646072 7.448652 8.721426 21 H 11.009873 9.682400 8.988831 9.809044 11.118910 22 H 12.080116 10.698228 9.926022 10.733184 12.108290 23 H 11.107569 9.738303 8.890308 9.635386 11.014282 24 H 8.778852 7.438844 6.526140 7.235058 8.603357 25 H 6.446934 5.142467 4.322787 5.143539 6.444598 26 H 6.956590 5.699549 4.602251 5.127782 6.492396 27 H 5.155866 4.149232 2.783247 2.801281 4.143901 28 H 4.020700 2.629858 2.169004 3.458475 4.601925 29 H 2.151404 1.087721 2.155558 3.397796 3.868916 30 H 1.086886 2.151050 3.420372 3.875830 3.400767 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 2.157691 2.488538 0.000000 9 H 3.399857 4.294425 2.460026 0.000000 10 C 4.290327 5.376865 4.675562 2.767536 0.000000 11 C 5.239776 6.309835 5.121301 2.795333 1.348589 12 C 6.659628 7.738052 6.573670 4.198949 2.488573 13 C 7.390691 8.471114 7.440438 5.108915 3.174354 14 C 8.843960 9.926131 8.890330 6.526236 4.595958 15 C 9.647837 10.733083 9.635319 7.235088 5.371745 16 C 11.022092 12.108199 11.014276 8.603469 6.737412 17 C 11.653043 12.735763 11.695447 9.302596 7.390594 18 C 11.012801 12.080177 11.107725 8.779155 6.859215 19 C 9.633959 10.698328 9.738430 7.439098 5.519554 20 H 9.265391 10.301999 9.419828 7.230272 5.372134 21 H 11.676358 12.726205 11.805385 9.530442 7.633316 22 H 12.735757 13.818516 12.777144 10.377805 8.471015 23 H 11.695377 12.777052 11.652631 9.244852 7.440369 24 H 9.302397 10.377576 9.244745 6.868588 5.108753 25 H 7.015111 8.074940 7.180051 4.985572 3.028057 26 H 7.302101 8.362619 7.077381 4.698349 3.302000 27 H 5.159458 6.174328 4.617784 2.200100 2.110214 28 H 4.833820 5.899287 5.561208 3.824787 1.089851 29 H 3.400148 4.299125 4.955892 4.302481 2.664177 30 H 2.157086 2.490355 4.301840 4.961816 4.626107 11 12 13 14 15 11 C 0.000000 12 C 1.464053 0.000000 13 C 2.488549 1.348521 0.000000 14 C 3.877373 2.523571 1.467694 0.000000 15 C 4.527985 3.065353 2.530924 1.408388 0.000000 16 C 5.913814 4.451002 3.799543 2.435871 1.391550 17 C 6.659641 5.239798 4.290289 2.823410 2.421407 18 C 6.247347 4.950373 3.767313 2.440766 2.789070 19 C 4.950945 3.748360 2.475344 1.406844 2.411340 20 H 4.965062 4.002850 2.664089 2.155614 3.397825 21 H 7.099221 5.879201 4.626023 3.420407 3.875946 22 H 7.738085 6.309879 5.376835 3.910009 3.405613 23 H 6.573851 5.121488 4.675591 3.416098 2.147478 24 H 4.199134 2.795584 2.767669 2.163990 1.086311 25 H 2.690540 2.089339 1.089823 2.168959 3.458394 26 H 2.173303 1.091087 2.110179 2.783176 2.801524 27 H 1.091072 2.173362 3.301950 4.602178 5.128053 28 H 2.089385 2.690499 3.027882 4.322667 5.143165 29 H 4.003006 4.965206 5.372290 6.646281 7.448435 30 H 5.879303 7.099340 7.633477 8.989051 9.808909 16 17 18 19 20 16 C 0.000000 17 C 1.398327 0.000000 18 C 2.412518 1.395387 0.000000 19 C 2.781123 2.416367 1.393683 0.000000 20 H 3.868845 3.400035 2.151334 1.087723 0.000000 21 H 3.400797 2.157053 1.086900 2.151067 2.472168 22 H 2.160143 1.086602 2.158487 3.402868 4.299010 23 H 1.086997 2.157706 3.399104 3.868086 4.955807 24 H 2.144010 3.400078 3.875154 3.401137 4.302600 25 H 4.601758 4.833597 4.020446 2.629613 2.357172 26 H 4.144191 5.159636 5.155905 4.149125 4.632282 27 H 6.492712 7.302228 6.956536 5.699351 5.738885 28 H 6.444184 7.014757 6.446547 5.142152 4.976987 29 H 8.721151 9.265280 8.644183 7.355085 7.052890 30 H 11.118734 11.676321 11.009883 9.682520 9.290386 21 22 23 24 25 21 H 0.000000 22 H 2.490310 0.000000 23 H 4.301822 2.488567 0.000000 24 H 4.962017 4.294648 2.460168 0.000000 25 H 4.686169 5.899059 5.561088 3.824831 0.000000 26 H 6.170074 6.174544 4.618223 2.200686 3.059821 27 H 7.820273 8.362788 7.077888 4.698941 3.563575 28 H 7.181363 8.074568 7.179680 4.985085 2.783912 29 H 9.290329 10.301846 9.419514 7.229786 4.977428 30 H 11.619548 12.726133 11.805183 9.530079 7.181785 26 27 28 29 30 26 H 0.000000 27 H 2.515036 0.000000 28 H 3.563703 3.059875 0.000000 29 H 5.739109 4.632390 2.357451 0.000000 30 H 7.820419 6.170075 4.686465 2.472252 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3265074 0.1494336 0.1465119 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.8065229763 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000913 0.001409 0.000035 Rot= 1.000000 -0.000073 0.000004 0.000050 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107868447 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024307 -0.000009926 0.000010690 2 6 -0.000011655 0.000000281 -0.000016881 3 6 0.000030631 -0.000010037 0.000003740 4 6 -0.000021030 0.000028777 0.000011495 5 6 0.000024230 -0.000033433 0.000017025 6 6 -0.000035791 0.000029884 -0.000012726 7 1 -0.000003125 0.000004982 -0.000007082 8 1 -0.000011130 0.000005030 -0.000001302 9 1 0.000009841 -0.000004766 0.000016735 10 6 -0.002469796 -0.004414811 0.000588576 11 6 0.002489155 0.008978935 -0.001327410 12 6 0.002397739 -0.008995130 0.001487851 13 6 -0.002384393 0.004381796 -0.000751464 14 6 -0.000034211 0.000040168 -0.000049907 15 6 -0.000004336 -0.000029304 0.000024400 16 6 0.000018435 -0.000007895 -0.000005110 17 6 -0.000011649 0.000039083 0.000004040 18 6 0.000027862 -0.000034314 -0.000016575 19 6 -0.000013149 -0.000000002 0.000023905 20 1 0.000007276 0.000000929 -0.000009622 21 1 0.000000687 0.000010850 0.000003988 22 1 0.000004011 -0.000003291 0.000003608 23 1 -0.000006536 0.000005178 0.000003342 24 1 0.000000312 0.000004934 -0.000001733 25 1 -0.000008593 0.000013393 0.000001752 26 1 -0.000016512 0.000017696 0.000004404 27 1 -0.000008665 -0.000004745 0.000010488 28 1 0.000007308 -0.000001126 -0.000006829 29 1 0.000003944 -0.000000676 0.000001960 30 1 -0.000005165 -0.000012463 -0.000011359 ------------------------------------------------------------------- Cartesian Forces: Max 0.008995130 RMS 0.001594657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005261734 RMS 0.000618456 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-05 DEPred=-3.36D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 9.4145D-01 2.0318D-01 Trust test= 1.00D+00 RLast= 6.77D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00212 0.01318 0.01802 0.01884 Eigenvalues --- 0.02008 0.02033 0.02061 0.02066 0.02082 Eigenvalues --- 0.02096 0.02110 0.02129 0.02130 0.02134 Eigenvalues --- 0.02161 0.02165 0.02174 0.02195 0.02245 Eigenvalues --- 0.02356 0.02379 0.02588 0.02656 0.02824 Eigenvalues --- 0.02893 0.12634 0.14349 0.14975 0.15818 Eigenvalues --- 0.15935 0.15979 0.15994 0.15997 0.16000 Eigenvalues --- 0.16006 0.16015 0.16028 0.16097 0.16172 Eigenvalues --- 0.18039 0.20466 0.21689 0.21877 0.21950 Eigenvalues --- 0.22035 0.22392 0.22508 0.23079 0.23822 Eigenvalues --- 0.26868 0.27190 0.34363 0.34798 0.34869 Eigenvalues --- 0.34992 0.35070 0.35074 0.35124 0.35162 Eigenvalues --- 0.35168 0.35179 0.35185 0.35220 0.35230 Eigenvalues --- 0.35416 0.35560 0.37283 0.39341 0.41254 Eigenvalues --- 0.41407 0.42008 0.42172 0.43924 0.44854 Eigenvalues --- 0.45152 0.45344 0.45809 0.46422 0.47109 Eigenvalues --- 0.47519 0.55493 0.556511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57289755D-07 EMin= 1.91030800D-03 Quartic linear search produced a step of 0.01100. Iteration 1 RMS(Cart)= 0.00111766 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00000 0.00000 -0.00002 -0.00002 2.63367 R2 2.63701 -0.00003 0.00000 -0.00007 -0.00007 2.63694 R3 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R4 2.65854 0.00001 0.00000 0.00002 0.00002 2.65856 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05549 R6 2.66155 -0.00003 0.00000 -0.00005 -0.00005 2.66150 R7 2.77354 -0.00001 0.00001 -0.00003 -0.00002 2.77352 R8 2.62958 0.00001 0.00000 0.00001 0.00001 2.62959 R9 2.05265 0.00002 0.00000 0.00004 0.00004 2.05269 R10 2.64233 0.00003 0.00000 0.00008 0.00008 2.64241 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05336 0.00001 0.00000 0.00002 0.00002 2.05338 R13 2.54846 -0.00005 -0.00001 -0.00010 -0.00011 2.54835 R14 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05948 R15 2.76666 0.00005 0.00003 0.00014 0.00017 2.76683 R16 2.06183 -0.00001 0.00000 -0.00005 -0.00004 2.06179 R17 2.54834 -0.00001 -0.00001 -0.00001 -0.00003 2.54831 R18 2.06185 -0.00001 0.00000 -0.00002 -0.00001 2.06184 R19 2.77354 -0.00002 0.00001 -0.00005 -0.00004 2.77350 R20 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R21 2.66147 0.00000 0.00000 0.00001 0.00000 2.66147 R22 2.65855 0.00000 0.00000 0.00000 0.00000 2.65855 R23 2.62965 -0.00001 0.00000 -0.00002 -0.00002 2.62963 R24 2.05283 0.00000 0.00000 0.00001 0.00001 2.05284 R25 2.64245 -0.00001 0.00000 -0.00002 -0.00002 2.64243 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63690 0.00001 0.00000 0.00002 0.00002 2.63692 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05339 R29 2.63368 0.00000 0.00000 -0.00001 0.00000 2.63368 R30 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09580 0.00001 0.00000 0.00002 0.00002 2.09583 A2 2.09003 0.00001 0.00000 0.00006 0.00006 2.09009 A3 2.09735 -0.00001 0.00000 -0.00008 -0.00008 2.09727 A4 2.11662 0.00000 0.00000 0.00001 0.00001 2.11663 A5 2.08948 0.00000 0.00000 0.00002 0.00001 2.08950 A6 2.07707 0.00000 0.00000 -0.00002 -0.00002 2.07704 A7 2.05696 0.00000 0.00000 -0.00001 -0.00001 2.05696 A8 2.07485 0.00001 0.00000 -0.00002 -0.00002 2.07483 A9 2.15137 -0.00002 0.00000 0.00002 0.00002 2.15140 A10 2.11039 0.00000 0.00000 0.00001 0.00001 2.11039 A11 2.09030 -0.00001 0.00000 -0.00001 -0.00001 2.09029 A12 2.08240 0.00001 0.00000 0.00001 0.00001 2.08241 A13 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A14 2.08718 0.00001 0.00000 0.00004 0.00004 2.08722 A15 2.09401 -0.00001 0.00000 -0.00004 -0.00004 2.09397 A16 2.08455 -0.00001 0.00000 -0.00003 -0.00003 2.08453 A17 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10011 A18 2.09848 0.00001 0.00000 0.00006 0.00006 2.09853 A19 2.22089 -0.00003 0.00000 0.00001 0.00001 2.22090 A20 2.01081 0.00001 0.00000 -0.00003 -0.00003 2.01078 A21 2.05143 0.00002 0.00000 0.00002 0.00002 2.05145 A22 2.17116 0.00007 0.00000 -0.00013 -0.00013 2.17103 A23 2.08362 0.00031 0.00004 0.00012 0.00016 2.08379 A24 2.02080 -0.00009 -0.00001 -0.00001 -0.00002 2.02078 A25 2.17122 0.00008 0.00000 -0.00004 -0.00004 2.17117 A26 2.02069 -0.00008 -0.00002 0.00013 0.00011 2.02080 A27 2.08365 0.00029 0.00004 -0.00006 -0.00002 2.08363 A28 2.22086 0.00000 0.00000 0.00000 0.00000 2.22085 A29 2.05149 0.00000 0.00000 0.00003 0.00003 2.05152 A30 2.01078 0.00000 0.00000 -0.00003 -0.00003 2.01075 A31 2.15145 0.00000 0.00000 0.00001 0.00001 2.15146 A32 2.07470 0.00001 0.00000 0.00003 0.00003 2.07474 A33 2.05703 -0.00001 0.00000 -0.00005 -0.00004 2.05698 A34 2.11028 0.00002 0.00000 0.00007 0.00007 2.11034 A35 2.09035 -0.00001 0.00000 -0.00003 -0.00003 2.09032 A36 2.08246 -0.00001 0.00000 -0.00004 -0.00004 2.08242 A37 2.10202 -0.00001 0.00000 -0.00003 -0.00003 2.10199 A38 2.08719 0.00001 0.00000 0.00005 0.00005 2.08723 A39 2.09395 0.00000 0.00000 -0.00002 -0.00002 2.09393 A40 2.08454 0.00000 0.00000 -0.00002 -0.00002 2.08452 A41 2.09849 0.00000 0.00000 0.00001 0.00001 2.09850 A42 2.10013 0.00000 0.00000 0.00002 0.00002 2.10014 A43 2.09577 0.00001 0.00000 0.00004 0.00004 2.09581 A44 2.09736 -0.00001 0.00000 -0.00006 -0.00006 2.09730 A45 2.09005 0.00000 0.00000 0.00002 0.00002 2.09007 A46 2.11665 0.00000 0.00000 -0.00001 -0.00001 2.11664 A47 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07708 A48 2.08938 0.00001 0.00000 0.00008 0.00008 2.08946 D1 0.00373 0.00000 0.00000 -0.00005 -0.00004 0.00368 D2 3.13939 0.00000 0.00000 0.00002 0.00001 3.13940 D3 -3.13898 0.00000 0.00000 -0.00021 -0.00020 -3.13918 D4 -0.00332 0.00000 0.00000 -0.00014 -0.00014 -0.00346 D5 0.00373 0.00000 0.00000 0.00004 0.00004 0.00377 D6 3.13868 0.00000 0.00000 0.00007 0.00007 3.13875 D7 -3.13674 0.00001 0.00000 0.00020 0.00020 -3.13655 D8 -0.00180 0.00000 0.00000 0.00023 0.00023 -0.00157 D9 -0.01186 0.00000 0.00000 0.00012 0.00011 -0.01174 D10 3.12929 0.00000 -0.00001 0.00024 0.00023 3.12953 D11 3.13563 0.00000 0.00000 0.00005 0.00005 3.13568 D12 -0.00641 0.00000 0.00000 0.00018 0.00018 -0.00623 D13 0.01285 0.00000 0.00000 -0.00018 -0.00018 0.01267 D14 -3.11376 0.00000 0.00000 -0.00027 -0.00028 -3.11404 D15 -3.12828 0.00000 0.00001 -0.00031 -0.00031 -3.12859 D16 0.02829 0.00000 0.00001 -0.00041 -0.00040 0.02789 D17 -2.95630 0.00000 0.00005 -0.00221 -0.00216 -2.95846 D18 0.17324 -0.00001 0.00007 -0.00222 -0.00215 0.17109 D19 0.18482 0.00000 0.00004 -0.00207 -0.00203 0.18279 D20 -2.96882 0.00000 0.00006 -0.00208 -0.00202 -2.97084 D21 -0.00577 0.00000 0.00000 0.00017 0.00018 -0.00559 D22 -3.13927 0.00000 0.00000 0.00003 0.00003 -3.13924 D23 3.12090 0.00000 0.00000 0.00027 0.00027 3.12118 D24 -0.01259 0.00000 0.00000 0.00012 0.00013 -0.01247 D25 -0.00272 0.00000 0.00000 -0.00010 -0.00010 -0.00282 D26 -3.13767 0.00000 0.00000 -0.00013 -0.00013 -3.13780 D27 3.13075 0.00000 0.00000 0.00005 0.00005 3.13079 D28 -0.00421 0.00000 0.00000 0.00002 0.00002 -0.00419 D29 3.11474 0.00132 0.00009 -0.00030 -0.00020 3.11454 D30 0.11116 -0.00133 -0.00016 -0.00018 -0.00034 0.11081 D31 -0.01455 0.00132 0.00007 -0.00029 -0.00022 -0.01477 D32 -3.01814 -0.00133 -0.00018 -0.00017 -0.00035 -3.01849 D33 1.00531 -0.00526 0.00000 0.00000 0.00000 1.00531 D34 -2.27006 -0.00266 0.00026 0.00019 0.00044 -2.26962 D35 -2.26980 -0.00267 0.00025 -0.00010 0.00015 -2.26966 D36 0.73801 -0.00007 0.00050 0.00008 0.00059 0.73860 D37 3.11463 0.00133 0.00011 0.00004 0.00014 3.11477 D38 -0.01419 0.00132 0.00008 -0.00010 -0.00002 -0.01421 D39 0.11132 -0.00133 -0.00015 -0.00017 -0.00032 0.11100 D40 -3.01750 -0.00134 -0.00018 -0.00031 -0.00049 -3.01798 D41 0.18588 -0.00001 0.00005 0.00029 0.00033 0.18621 D42 -2.95629 0.00001 0.00004 0.00095 0.00098 -2.95531 D43 -2.96823 0.00000 0.00007 0.00042 0.00050 -2.96774 D44 0.17279 0.00001 0.00006 0.00108 0.00114 0.17393 D45 -3.12871 0.00001 -0.00001 0.00037 0.00036 -3.12835 D46 0.02808 0.00001 0.00000 0.00057 0.00057 0.02865 D47 0.01345 -0.00001 0.00000 -0.00028 -0.00028 0.01317 D48 -3.11295 0.00000 0.00001 -0.00008 -0.00007 -3.11302 D49 3.12974 -0.00001 0.00000 -0.00057 -0.00057 3.12917 D50 -0.00647 -0.00001 0.00000 -0.00031 -0.00031 -0.00678 D51 -0.01239 0.00000 -0.00001 0.00005 0.00004 -0.01235 D52 3.13458 0.00001 -0.00001 0.00031 0.00030 3.13488 D53 -0.00589 0.00000 0.00000 0.00013 0.00013 -0.00576 D54 -3.13965 0.00001 0.00000 0.00030 0.00030 -3.13935 D55 3.12058 0.00000 0.00000 -0.00007 -0.00007 3.12050 D56 -0.01318 0.00000 0.00000 0.00009 0.00009 -0.01309 D57 -0.00317 0.00001 0.00000 0.00026 0.00025 -0.00291 D58 -3.13769 0.00000 0.00000 -0.00011 -0.00011 -3.13780 D59 3.13056 0.00000 0.00000 0.00009 0.00009 3.13065 D60 -0.00397 -0.00001 0.00000 -0.00027 -0.00027 -0.00424 D61 0.00425 -0.00001 0.00000 -0.00049 -0.00049 0.00377 D62 -3.13642 0.00000 0.00000 -0.00010 -0.00009 -3.13652 D63 3.13877 0.00000 0.00000 -0.00012 -0.00013 3.13864 D64 -0.00190 0.00001 0.00000 0.00027 0.00027 -0.00164 D65 0.00370 0.00001 0.00000 0.00034 0.00034 0.00404 D66 3.13988 0.00000 0.00000 0.00008 0.00008 3.13996 D67 -3.13880 0.00000 0.00000 -0.00005 -0.00005 -3.13885 D68 -0.00262 -0.00001 0.00000 -0.00031 -0.00031 -0.00293 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004737 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-9.245250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247568 0.757127 -0.033843 2 6 0 0.267489 0.854303 1.356302 3 6 0 1.219799 0.158757 2.123469 4 6 0 2.147259 -0.653483 1.442528 5 6 0 2.129023 -0.750357 0.054503 6 6 0 1.180612 -0.044704 -0.692373 7 1 0 1.167048 -0.125449 -1.775886 8 1 0 2.853549 -1.385445 -0.448771 9 1 0 2.879735 -1.224455 2.005896 10 6 0 1.202395 0.311145 3.583118 11 6 0 2.137986 -0.108777 4.458830 12 6 0 2.072105 0.105852 5.905659 13 6 0 1.059512 -0.311448 6.692417 14 6 0 0.944137 -0.158556 8.147540 15 6 0 1.805130 0.654750 8.909633 16 6 0 1.660870 0.751749 10.290273 17 6 0 0.649199 0.045325 10.948127 18 6 0 -0.219574 -0.757321 10.207770 19 6 0 -0.073523 -0.854534 8.825176 20 1 0 -0.753106 -1.483133 8.254058 21 1 0 -1.013073 -1.307874 10.706355 22 1 0 0.537297 0.126208 12.025925 23 1 0 2.336113 1.387573 10.857138 24 1 0 2.584866 1.226846 8.414858 25 1 0 0.230512 -0.831864 6.213211 26 1 0 2.968839 0.525044 6.364570 27 1 0 3.071766 -0.530308 4.083654 28 1 0 0.334292 0.833281 3.984996 29 1 0 -0.461288 1.482663 1.863433 30 1 0 -0.497857 1.307085 -0.602367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393679 0.000000 3 C 2.440753 1.406849 0.000000 4 C 2.788963 2.411304 1.408403 0.000000 5 C 2.412506 2.781173 2.435939 1.391521 0.000000 6 C 1.395409 2.416418 2.823456 2.421326 1.398304 7 H 2.158495 3.402900 3.910055 3.405558 2.160146 8 H 3.399105 3.868134 3.416155 2.147469 1.086995 9 H 3.874984 3.401035 2.163906 1.086238 2.143892 10 C 3.767360 2.475435 1.467685 2.530890 3.799546 11 C 4.950513 3.748594 2.523599 3.065105 4.450820 12 C 6.247461 4.951107 3.877394 4.527889 5.913743 13 C 6.858839 5.519094 4.595875 5.372292 6.737834 14 C 8.261883 6.899612 6.038717 6.830055 8.200697 15 C 9.078669 7.710834 6.829395 7.588556 8.971764 16 C 10.420404 9.042558 8.200175 8.971837 10.355988 17 C 11.012340 9.633445 8.843813 9.648261 11.022434 18 C 10.363513 9.010163 8.262379 9.079766 10.421362 19 C 9.010147 7.669451 6.900167 7.712055 9.043603 20 H 8.643461 7.354201 6.646223 7.449657 8.722175 21 H 11.009328 9.681857 8.989030 9.809915 11.119602 22 H 12.079735 10.697840 9.926001 10.733508 12.108547 23 H 11.107338 9.738043 8.890057 9.635169 11.014108 24 H 8.778619 7.438564 6.525779 7.234676 8.603062 25 H 6.445996 5.141410 4.322731 5.144430 6.445206 26 H 6.956929 5.699864 4.602200 5.127419 6.492218 27 H 5.156293 4.149646 2.783328 2.800970 4.143820 28 H 4.020495 2.629627 2.168960 3.458535 4.601928 29 H 2.151403 1.087719 2.155550 3.397764 3.868891 30 H 1.086891 2.151081 3.420407 3.875830 3.400741 6 7 8 9 10 6 C 0.000000 7 H 1.086602 0.000000 8 H 2.157695 2.488596 0.000000 9 H 3.399924 4.294530 2.460080 0.000000 10 C 4.290330 5.376876 4.675559 2.767520 0.000000 11 C 5.239806 6.309888 5.121177 2.794962 1.348531 12 C 6.659689 7.738137 6.573690 4.198825 2.488521 13 C 7.390598 8.471029 7.441008 5.109822 3.174237 14 C 8.843808 9.925985 8.890876 6.527057 4.595788 15 C 9.647682 10.732948 9.635419 7.235176 5.371509 16 C 11.021955 12.108077 11.014406 8.603599 6.737229 17 C 11.652972 12.735692 11.695963 9.303286 7.390538 18 C 11.012786 12.080149 11.108577 8.780357 6.859273 19 C 9.633920 10.698276 9.739389 7.440508 5.519596 20 H 9.265365 10.301946 9.421079 7.232149 5.372253 21 H 11.676423 12.726249 11.806507 9.531994 7.633481 22 H 12.735705 13.818463 12.777643 10.378453 8.470983 23 H 11.695205 12.776904 11.652508 9.244604 7.440120 24 H 9.302173 10.377388 9.244467 6.868087 5.108370 25 H 7.014942 8.074763 7.181140 4.987385 3.027939 26 H 7.302247 8.362812 7.077067 4.697524 3.301901 27 H 5.159719 6.174631 4.617548 2.199043 2.110243 28 H 4.833725 5.899187 5.561267 3.824970 1.089832 29 H 3.400122 4.299087 4.955852 4.302466 2.664134 30 H 2.157010 2.490223 4.301770 4.961840 4.626126 11 12 13 14 15 11 C 0.000000 12 C 1.464145 0.000000 13 C 2.488593 1.348507 0.000000 14 C 3.877414 2.523540 1.467675 0.000000 15 C 4.528069 3.065359 2.530914 1.408389 0.000000 16 C 5.913871 4.450971 3.799551 2.435912 1.391541 17 C 6.659671 5.239734 4.290304 2.823445 2.421371 18 C 6.247320 4.950254 3.767302 2.440756 2.789001 19 C 4.950950 3.748285 2.475352 1.406843 2.411308 20 H 4.964980 4.002708 2.664048 2.155570 3.397777 21 H 7.099196 5.879084 4.626032 3.420400 3.875870 22 H 7.738111 6.309811 5.376854 3.910048 3.405589 23 H 6.573939 5.121490 4.675605 3.416144 2.147499 24 H 4.199256 2.795645 2.767645 2.163976 1.086318 25 H 2.690570 2.089345 1.089822 2.168924 3.458342 26 H 2.173451 1.091079 2.110149 2.783111 2.801497 27 H 1.091050 2.173413 3.301925 4.602193 5.128236 28 H 2.089331 2.690370 3.027619 4.322317 5.142692 29 H 4.003123 4.965206 5.371290 6.645210 7.447887 30 H 5.879460 7.099441 7.632754 8.988233 9.808539 16 17 18 19 20 16 C 0.000000 17 C 1.398315 0.000000 18 C 2.412502 1.395397 0.000000 19 C 2.781146 2.416401 1.393681 0.000000 20 H 3.868869 3.400095 2.151383 1.087724 0.000000 21 H 3.400756 2.157023 1.086894 2.151072 2.472258 22 H 2.160140 1.086606 2.158510 3.402903 4.299080 23 H 1.086997 2.157682 3.399086 3.868108 4.955830 24 H 2.143984 3.400038 3.875092 3.401108 4.302546 25 H 4.601759 4.833652 4.020526 2.629698 2.357268 26 H 4.144071 5.159443 5.155639 4.148949 4.632042 27 H 6.492798 7.302136 6.956238 5.699122 5.738449 28 H 6.443832 7.014645 6.446681 5.142215 4.977258 29 H 8.720632 9.264491 8.643142 7.353823 7.051326 30 H 11.118368 11.675688 11.009009 9.681489 9.289066 21 22 23 24 25 21 H 0.000000 22 H 2.490281 0.000000 23 H 4.301769 2.488543 0.000000 24 H 4.961949 4.294619 2.460172 0.000000 25 H 4.686303 5.899124 5.561071 3.824725 0.000000 26 H 6.169790 6.174334 4.618167 2.200828 3.059827 27 H 7.819891 8.362668 7.078104 4.699361 3.563520 28 H 7.181686 8.074509 7.179197 4.984341 2.783598 29 H 9.289179 10.301135 9.419195 7.229500 4.975559 30 H 11.618548 12.725556 11.805004 9.529951 7.180371 26 27 28 29 30 26 H 0.000000 27 H 2.515341 0.000000 28 H 3.563456 3.059881 0.000000 29 H 5.739603 4.632915 2.357048 0.000000 30 H 7.820984 6.170657 4.686242 2.472314 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3264833 0.1494416 0.1465091 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.8109396380 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000156 -0.000034 -0.000045 Rot= 1.000000 0.000002 0.000008 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.107868536 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002558 -0.000000804 0.000001824 2 6 -0.000003777 0.000001293 -0.000000081 3 6 -0.000003013 -0.000003389 -0.000001565 4 6 -0.000002858 0.000002739 -0.000006499 5 6 0.000008847 -0.000003645 0.000005601 6 6 -0.000004885 -0.000002314 -0.000002757 7 1 0.000000437 -0.000001896 0.000000188 8 1 -0.000001839 -0.000000539 -0.000001989 9 1 -0.000001157 -0.000002518 0.000000736 10 6 -0.002479462 -0.004391773 0.000545313 11 6 0.002518625 0.008974231 -0.001223103 12 6 0.002370273 -0.008982730 0.001445978 13 6 -0.002403059 0.004403281 -0.000762410 14 6 0.000005926 0.000003438 -0.000010299 15 6 -0.000001616 0.000001247 0.000001816 16 6 0.000002741 0.000004748 -0.000000083 17 6 0.000002530 0.000003298 0.000002802 18 6 -0.000001590 0.000001103 -0.000011146 19 6 -0.000003383 -0.000006778 0.000015599 20 1 0.000000397 0.000001374 -0.000001164 21 1 -0.000000533 0.000002221 0.000003036 22 1 -0.000000379 -0.000001333 -0.000000248 23 1 -0.000000440 0.000002005 -0.000000675 24 1 0.000000468 0.000000838 -0.000002413 25 1 -0.000000788 -0.000000500 -0.000000097 26 1 -0.000002560 0.000002797 -0.000000519 27 1 0.000001138 -0.000002803 0.000005170 28 1 -0.000002135 0.000001126 -0.000001545 29 1 0.000000694 -0.000001460 0.000001335 30 1 -0.000001160 -0.000003258 -0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.008982730 RMS 0.001592529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005254243 RMS 0.000617498 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.87D-08 DEPred=-9.25D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.92D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00194 0.00217 0.01314 0.01791 0.01900 Eigenvalues --- 0.02010 0.02033 0.02059 0.02076 0.02082 Eigenvalues --- 0.02096 0.02110 0.02128 0.02130 0.02136 Eigenvalues --- 0.02158 0.02165 0.02175 0.02201 0.02236 Eigenvalues --- 0.02358 0.02393 0.02593 0.02705 0.02820 Eigenvalues --- 0.02896 0.12633 0.14256 0.14974 0.15729 Eigenvalues --- 0.15826 0.15950 0.15980 0.15999 0.16001 Eigenvalues --- 0.16004 0.16018 0.16025 0.16079 0.16168 Eigenvalues --- 0.17997 0.20466 0.21683 0.21809 0.21939 Eigenvalues --- 0.22042 0.22345 0.22514 0.23039 0.23828 Eigenvalues --- 0.26823 0.27224 0.34346 0.34804 0.34877 Eigenvalues --- 0.35013 0.35070 0.35074 0.35110 0.35162 Eigenvalues --- 0.35167 0.35179 0.35189 0.35221 0.35229 Eigenvalues --- 0.35385 0.35574 0.37123 0.39416 0.41202 Eigenvalues --- 0.41430 0.42006 0.42183 0.44009 0.44661 Eigenvalues --- 0.45255 0.45378 0.45777 0.46431 0.47112 Eigenvalues --- 0.47518 0.55461 0.560411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.77363802D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97368 0.02632 Iteration 1 RMS(Cart)= 0.00041728 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00000 0.00000 0.00001 0.00001 2.63368 R2 2.63694 0.00000 0.00000 0.00000 0.00000 2.63694 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65856 0.00000 0.00000 0.00000 0.00000 2.65856 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R6 2.66150 0.00000 0.00000 0.00000 0.00000 2.66150 R7 2.77352 0.00001 0.00000 0.00002 0.00002 2.77354 R8 2.62959 0.00000 0.00000 0.00000 0.00000 2.62959 R9 2.05269 0.00000 0.00000 0.00000 0.00000 2.05270 R10 2.64241 0.00000 0.00000 0.00001 0.00001 2.64242 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54835 0.00001 0.00000 0.00000 0.00000 2.54836 R14 2.05948 0.00000 0.00000 0.00000 0.00000 2.05949 R15 2.76683 0.00000 0.00000 0.00001 0.00001 2.76684 R16 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R17 2.54831 0.00000 0.00000 -0.00001 -0.00001 2.54830 R18 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R19 2.77350 0.00000 0.00000 -0.00001 -0.00001 2.77350 R20 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R21 2.66147 0.00000 0.00000 0.00000 0.00000 2.66147 R22 2.65855 0.00001 0.00000 0.00002 0.00002 2.65857 R23 2.62963 0.00000 0.00000 0.00000 0.00000 2.62963 R24 2.05284 0.00000 0.00000 0.00000 0.00000 2.05285 R25 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63692 0.00000 0.00000 0.00001 0.00001 2.63693 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63368 -0.00001 0.00000 -0.00002 -0.00002 2.63366 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09583 0.00000 0.00000 0.00001 0.00001 2.09583 A2 2.09009 0.00000 0.00000 0.00002 0.00001 2.09011 A3 2.09727 0.00000 0.00000 -0.00003 -0.00002 2.09724 A4 2.11663 0.00000 0.00000 -0.00001 -0.00001 2.11661 A5 2.08950 0.00000 0.00000 0.00002 0.00002 2.08952 A6 2.07704 0.00000 0.00000 -0.00001 -0.00001 2.07704 A7 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 A8 2.07483 0.00000 0.00000 0.00001 0.00002 2.07485 A9 2.15140 0.00000 0.00000 -0.00002 -0.00002 2.15138 A10 2.11039 0.00000 0.00000 0.00001 0.00001 2.11041 A11 2.09029 0.00000 0.00000 -0.00002 -0.00002 2.09027 A12 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A13 2.10197 0.00000 0.00000 -0.00001 -0.00001 2.10195 A14 2.08722 0.00000 0.00000 0.00003 0.00003 2.08725 A15 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 A16 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A17 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A18 2.09853 0.00000 0.00000 0.00000 -0.00001 2.09853 A19 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A20 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A21 2.05145 0.00000 0.00000 0.00002 0.00002 2.05147 A22 2.17103 0.00009 0.00000 -0.00002 -0.00001 2.17102 A23 2.08379 0.00030 0.00000 0.00005 0.00004 2.08383 A24 2.02078 -0.00009 0.00000 -0.00001 -0.00001 2.02076 A25 2.17117 0.00009 0.00000 0.00000 0.00000 2.17118 A26 2.02080 -0.00009 0.00000 0.00002 0.00002 2.02082 A27 2.08363 0.00029 0.00000 0.00000 0.00000 2.08362 A28 2.22085 0.00000 0.00000 -0.00002 -0.00002 2.22083 A29 2.05152 0.00000 0.00000 0.00001 0.00001 2.05153 A30 2.01075 0.00000 0.00000 0.00001 0.00001 2.01076 A31 2.15146 0.00000 0.00000 -0.00002 -0.00002 2.15145 A32 2.07474 0.00000 0.00000 0.00002 0.00002 2.07476 A33 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A34 2.11034 0.00000 0.00000 0.00001 0.00001 2.11035 A35 2.09032 0.00000 0.00000 -0.00002 -0.00002 2.09030 A36 2.08242 0.00000 0.00000 0.00001 0.00001 2.08243 A37 2.10199 0.00000 0.00000 -0.00001 -0.00001 2.10198 A38 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 A39 2.09393 0.00000 0.00000 0.00000 0.00001 2.09394 A40 2.08452 0.00000 0.00000 0.00000 0.00000 2.08453 A41 2.09850 0.00000 0.00000 0.00002 0.00002 2.09852 A42 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A43 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A44 2.09730 0.00000 0.00000 -0.00002 -0.00002 2.09728 A45 2.09007 0.00000 0.00000 0.00002 0.00002 2.09009 A46 2.11664 0.00000 0.00000 -0.00001 -0.00001 2.11663 A47 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A48 2.08946 0.00000 0.00000 0.00002 0.00002 2.08947 D1 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D2 3.13940 0.00000 0.00000 -0.00001 -0.00001 3.13939 D3 -3.13918 0.00000 0.00001 -0.00003 -0.00003 -3.13921 D4 -0.00346 0.00000 0.00000 -0.00005 -0.00004 -0.00350 D5 0.00377 0.00000 0.00000 -0.00002 -0.00002 0.00375 D6 3.13875 0.00000 0.00000 0.00000 0.00000 3.13874 D7 -3.13655 0.00000 -0.00001 0.00002 0.00002 -3.13653 D8 -0.00157 0.00000 -0.00001 0.00004 0.00003 -0.00154 D9 -0.01174 0.00000 0.00000 -0.00001 -0.00001 -0.01176 D10 3.12953 0.00000 -0.00001 -0.00002 -0.00003 3.12950 D11 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D12 -0.00623 0.00000 0.00000 -0.00001 -0.00001 -0.00624 D13 0.01267 0.00000 0.00000 0.00003 0.00003 0.01270 D14 -3.11404 0.00000 0.00001 0.00008 0.00009 -3.11395 D15 -3.12859 0.00000 0.00001 0.00004 0.00004 -3.12855 D16 0.02789 0.00000 0.00001 0.00009 0.00011 0.02800 D17 -2.95846 0.00000 0.00006 0.00035 0.00041 -2.95806 D18 0.17109 0.00000 0.00006 0.00030 0.00036 0.17145 D19 0.18279 0.00000 0.00005 0.00034 0.00039 0.18318 D20 -2.97084 0.00000 0.00005 0.00029 0.00034 -2.97050 D21 -0.00559 0.00000 0.00000 -0.00004 -0.00004 -0.00564 D22 -3.13924 0.00000 0.00000 0.00002 0.00002 -3.13921 D23 3.12118 0.00000 -0.00001 -0.00009 -0.00010 3.12108 D24 -0.01247 0.00000 0.00000 -0.00003 -0.00004 -0.01250 D25 -0.00282 0.00000 0.00000 0.00003 0.00003 -0.00278 D26 -3.13780 0.00000 0.00000 0.00002 0.00002 -3.13778 D27 3.13079 0.00000 0.00000 -0.00003 -0.00003 3.13076 D28 -0.00419 0.00000 0.00000 -0.00004 -0.00005 -0.00424 D29 3.11454 0.00133 0.00001 0.00009 0.00010 3.11463 D30 0.11081 -0.00132 0.00001 -0.00004 -0.00003 0.11078 D31 -0.01477 0.00133 0.00001 0.00014 0.00015 -0.01462 D32 -3.01849 -0.00132 0.00001 0.00001 0.00002 -3.01848 D33 1.00531 -0.00525 0.00000 0.00000 0.00000 1.00531 D34 -2.26962 -0.00267 -0.00001 0.00014 0.00013 -2.26949 D35 -2.26966 -0.00266 0.00000 0.00013 0.00013 -2.26953 D36 0.73860 -0.00008 -0.00002 0.00027 0.00026 0.73885 D37 3.11477 0.00132 0.00000 0.00009 0.00009 3.11486 D38 -0.01421 0.00132 0.00000 0.00010 0.00010 -0.01411 D39 0.11100 -0.00132 0.00001 -0.00006 -0.00005 0.11095 D40 -3.01798 -0.00132 0.00001 -0.00004 -0.00003 -3.01801 D41 0.18621 0.00000 -0.00001 0.00027 0.00026 0.18648 D42 -2.95531 0.00000 -0.00003 0.00027 0.00024 -2.95507 D43 -2.96774 0.00000 -0.00001 0.00026 0.00025 -2.96749 D44 0.17393 0.00000 -0.00003 0.00025 0.00022 0.17415 D45 -3.12835 0.00000 -0.00001 0.00000 -0.00001 -3.12836 D46 0.02865 0.00000 -0.00001 0.00002 0.00001 0.02865 D47 0.01317 0.00000 0.00001 0.00001 0.00001 0.01319 D48 -3.11302 0.00000 0.00000 0.00003 0.00003 -3.11299 D49 3.12917 0.00000 0.00001 0.00002 0.00004 3.12921 D50 -0.00678 0.00000 0.00001 -0.00003 -0.00002 -0.00680 D51 -0.01235 0.00000 0.00000 0.00002 0.00001 -0.01233 D52 3.13488 0.00000 -0.00001 -0.00003 -0.00004 3.13484 D53 -0.00576 0.00000 0.00000 -0.00001 -0.00001 -0.00577 D54 -3.13935 0.00000 -0.00001 0.00001 0.00000 -3.13935 D55 3.12050 0.00000 0.00000 -0.00003 -0.00003 3.12048 D56 -0.01309 0.00000 0.00000 -0.00001 -0.00001 -0.01310 D57 -0.00291 0.00000 -0.00001 -0.00002 -0.00002 -0.00294 D58 -3.13780 0.00000 0.00000 -0.00003 -0.00002 -3.13782 D59 3.13065 0.00000 0.00000 -0.00003 -0.00003 3.13061 D60 -0.00424 0.00000 0.00001 -0.00004 -0.00004 -0.00427 D61 0.00377 0.00000 0.00001 0.00004 0.00005 0.00382 D62 -3.13652 0.00000 0.00000 0.00004 0.00005 -3.13647 D63 3.13864 0.00000 0.00000 0.00005 0.00005 3.13870 D64 -0.00164 0.00000 -0.00001 0.00005 0.00005 -0.00159 D65 0.00404 0.00000 -0.00001 -0.00004 -0.00005 0.00400 D66 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 D67 -3.13885 0.00000 0.00000 -0.00004 -0.00004 -3.13890 D68 -0.00293 0.00000 0.00001 0.00001 0.00001 -0.00292 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.340107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4068 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4677 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3485 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4641 -DE/DX = 0.0 ! ! R16 R(11,27) 1.091 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3485 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0911 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4677 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4084 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4068 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3915 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0819 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7535 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1645 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2738 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7195 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0059 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8549 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8791 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2659 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9166 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7649 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3131 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4339 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5888 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9757 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4347 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3272 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.237 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2481 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.2091 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5394 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.391 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3922 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7819 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3991 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7832 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3831 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.2455 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5435 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.2075 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2697 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8737 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8565 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9138 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7665 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3139 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4353 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5897 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9734 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4343 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2352 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3293 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0812 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1665 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7522 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2744 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0078 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.717 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.211 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8745 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8617 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1983 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2159 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8369 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7111 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.09 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6729 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3088 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6614 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.357 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7258 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4212 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.255 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.598 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -169.5075 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 9.8026 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 10.4732 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -170.2167 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3206 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.865 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8302 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.7143 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1615 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7828 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.3813 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2401 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.4497 -DE/DX = 0.0013 ! ! D30 D(3,10,11,27) 6.3492 -DE/DX = -0.0013 ! ! D31 D(28,10,11,12) -0.8463 -DE/DX = 0.0013 ! ! D32 D(28,10,11,27) -172.9469 -DE/DX = -0.0013 ! ! D33 D(10,11,12,13) 57.6001 -DE/DX = -0.0053 ! ! D34 D(10,11,12,26) -130.0397 -DE/DX = -0.0027 ! ! D35 D(27,11,12,13) -130.0419 -DE/DX = -0.0027 ! ! D36 D(27,11,12,26) 42.3184 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 178.4634 -DE/DX = 0.0013 ! ! D38 D(11,12,13,25) -0.8141 -DE/DX = 0.0013 ! ! D39 D(26,12,13,14) 6.3598 -DE/DX = -0.0013 ! ! D40 D(26,12,13,25) -172.9177 -DE/DX = -0.0013 ! ! D41 D(12,13,14,15) 10.6692 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -169.3266 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -170.0388 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 9.9653 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.2411 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.6413 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7547 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.3628 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.2885 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3887 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.7076 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6153 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3299 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8715 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.7916 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.75 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.167 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7826 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.3728 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2428 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2158 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7091 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8311 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0938 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2318 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9067 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.843 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01492959 RMS(Int)= 0.00369111 Iteration 2 RMS(Cart)= 0.00013102 RMS(Int)= 0.00369071 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369071 Iteration 1 RMS(Cart)= 0.00761902 RMS(Int)= 0.00187091 Iteration 2 RMS(Cart)= 0.00387496 RMS(Int)= 0.00209146 Iteration 3 RMS(Cart)= 0.00196659 RMS(Int)= 0.00234208 Iteration 4 RMS(Cart)= 0.00099698 RMS(Int)= 0.00249394 Iteration 5 RMS(Cart)= 0.00050515 RMS(Int)= 0.00257598 Iteration 6 RMS(Cart)= 0.00025587 RMS(Int)= 0.00261871 Iteration 7 RMS(Cart)= 0.00012959 RMS(Int)= 0.00264063 Iteration 8 RMS(Cart)= 0.00006563 RMS(Int)= 0.00265180 Iteration 9 RMS(Cart)= 0.00003323 RMS(Int)= 0.00265748 Iteration 10 RMS(Cart)= 0.00001683 RMS(Int)= 0.00266036 Iteration 11 RMS(Cart)= 0.00000852 RMS(Int)= 0.00266182 Iteration 12 RMS(Cart)= 0.00000432 RMS(Int)= 0.00266255 Iteration 13 RMS(Cart)= 0.00000219 RMS(Int)= 0.00266293 Iteration 14 RMS(Cart)= 0.00000111 RMS(Int)= 0.00266312 Iteration 15 RMS(Cart)= 0.00000056 RMS(Int)= 0.00266321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276004 0.779936 -0.051464 2 6 0 0.285750 0.879023 1.338661 3 6 0 1.215812 0.164097 2.115301 4 6 0 2.131261 -0.669422 1.443844 5 6 0 2.123202 -0.768228 0.055858 6 6 0 1.197072 -0.043256 -0.700474 7 1 0 1.191320 -0.125530 -1.783945 8 1 0 2.838058 -1.419903 -0.440017 9 1 0 2.846010 -1.255396 2.014576 10 6 0 1.188892 0.319320 3.574518 11 6 0 2.107562 -0.119132 4.459057 12 6 0 2.041837 0.116356 5.902663 13 6 0 1.045317 -0.319638 6.699764 14 6 0 0.939463 -0.163936 8.155313 15 6 0 1.789337 0.670623 8.906873 16 6 0 1.655182 0.769580 10.288397 17 6 0 0.664850 0.043863 10.957684 18 6 0 -0.192870 -0.780100 10.227886 19 6 0 -0.056916 -0.879263 8.844406 20 1 0 -0.727766 -1.524495 8.281543 21 1 0 -0.969882 -1.345807 10.735447 22 1 0 0.560715 0.126252 12.036148 23 1 0 2.321477 1.421961 10.847007 24 1 0 2.552115 1.257638 8.403166 25 1 0 0.223468 -0.859424 6.229706 26 1 0 2.938016 0.542088 6.356614 27 1 0 3.040391 -0.547078 4.088802 28 1 0 0.328729 0.860727 3.967939 29 1 0 -0.433554 1.524056 1.838362 30 1 0 -0.452174 1.345087 -0.627437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393686 0.000000 3 C 2.440773 1.406878 0.000000 4 C 2.789008 2.411360 1.408422 0.000000 5 C 2.412565 2.781232 2.435958 1.391522 0.000000 6 C 1.395430 2.416439 2.823462 2.421342 1.398335 7 H 2.158509 3.402918 3.910064 3.405573 2.160171 8 H 3.399174 3.868208 3.416194 2.147491 1.087010 9 H 3.875052 3.401109 2.163943 1.086262 2.143912 10 C 3.767397 2.475478 1.467697 2.530897 3.799561 11 C 4.950529 3.748625 2.523614 3.065108 4.450813 12 C 6.245809 4.949305 3.876687 4.528411 5.913902 13 C 6.883313 5.545734 4.613065 5.378319 6.745707 14 C 8.287476 6.926893 6.055222 6.835181 8.207775 15 C 9.085919 7.718940 6.834540 7.590087 8.973417 16 C 10.431442 9.054563 8.207262 8.973488 10.358028 17 C 11.040578 9.662651 8.860347 9.652579 11.028876 18 C 10.407622 9.055390 8.287939 9.086981 10.432377 19 C 9.055401 7.716554 6.927430 7.720134 9.055596 20 H 8.703847 7.416719 6.682168 7.460516 8.738526 21 H 11.064740 9.737868 9.020199 9.818781 11.133481 22 H 12.108623 10.727465 9.942525 10.737626 12.114818 23 H 11.107333 9.738974 8.890861 9.634809 11.012953 24 H 8.768675 7.428795 6.520643 7.233453 8.600329 25 H 6.491792 5.191185 4.354385 5.155603 6.460163 26 H 6.943079 5.685762 4.593212 5.123857 6.486938 27 H 5.152146 4.145491 2.780210 2.799516 4.141833 28 H 4.020560 2.629693 2.168981 3.458545 4.601956 29 H 2.151425 1.087735 2.155596 3.397833 3.868965 30 H 1.086915 2.151113 3.420457 3.875899 3.400817 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157737 2.488632 0.000000 9 H 3.399967 4.294572 2.460112 0.000000 10 C 4.290348 5.376897 4.675589 2.767524 0.000000 11 C 5.239801 6.309882 5.121187 2.794976 1.348556 12 C 6.658868 7.737301 6.574469 4.200669 2.487763 13 C 7.406952 8.487185 7.443183 5.105794 3.193124 14 C 8.860354 9.942522 8.891670 6.521875 4.612963 15 C 9.652021 10.737088 9.635064 7.233938 5.377541 16 C 11.028411 12.114364 11.013260 8.600856 6.745097 17 C 11.670626 12.753626 11.695000 9.296490 7.406864 18 C 11.041011 12.109027 11.108556 8.770357 6.883698 19 C 9.663132 10.727910 9.740312 7.430682 5.546202 20 H 9.304606 10.341858 9.422931 7.219360 5.406413 21 H 11.712072 12.763034 11.806646 9.519601 7.662366 22 H 12.753636 13.836764 12.776211 10.371280 8.487112 23 H 11.694249 12.775481 11.650749 9.244199 7.442289 24 H 9.295414 10.370253 9.244072 6.871376 5.104376 25 H 7.045667 8.105179 7.185779 4.980145 3.061291 26 H 7.292188 8.352565 7.074856 4.700288 3.293800 27 H 5.156436 6.171379 4.616596 2.200435 2.107886 28 H 4.833765 5.899231 5.561301 3.824959 1.089854 29 H 3.400161 4.299122 4.955941 4.302551 2.664200 30 H 2.157045 2.490241 4.301851 4.961931 4.626200 11 12 13 14 15 11 C 0.000000 12 C 1.464163 0.000000 13 C 2.487838 1.348523 0.000000 14 C 3.876695 2.523534 1.467675 0.000000 15 C 4.528581 3.065329 2.530911 1.408409 0.000000 16 C 5.914022 4.450940 3.799555 2.435930 1.391546 17 C 6.658839 5.239713 4.290311 2.823452 2.421390 18 C 6.245659 4.950263 3.767330 2.440778 2.789053 19 C 4.949146 3.748316 2.475396 1.406880 2.411368 20 H 4.962411 4.002769 2.664118 2.155622 3.397850 21 H 7.097074 5.879130 4.626098 3.420455 3.875947 22 H 7.737264 6.309791 5.376863 3.910057 3.405616 23 H 6.574696 5.121459 4.675615 3.416175 2.147511 24 H 4.201086 2.795608 2.767638 2.164013 1.086341 25 H 2.689431 2.089395 1.089844 2.168943 3.458354 26 H 2.174302 1.091080 2.107756 2.779929 2.799965 27 H 1.091054 2.174246 3.293809 4.593170 5.124621 28 H 2.089394 2.689235 3.060986 4.353967 5.153890 29 H 4.003172 4.962633 5.405507 6.681195 7.458782 30 H 5.879508 7.097329 7.661701 9.019451 9.817450 16 17 18 19 20 16 C 0.000000 17 C 1.398345 0.000000 18 C 2.412564 1.395422 0.000000 19 C 2.781200 2.416413 1.393677 0.000000 20 H 3.868939 3.400127 2.151393 1.087741 0.000000 21 H 3.400835 2.157062 1.086918 2.151094 2.472286 22 H 2.160177 1.086608 2.158512 3.402902 4.299094 23 H 1.087012 2.157735 3.399165 3.868177 4.955915 24 H 2.144012 3.400086 3.875167 3.401188 4.302636 25 H 4.601786 4.833687 4.020582 2.629765 2.357371 26 H 4.142021 5.156100 5.151444 4.144752 4.627534 27 H 6.487478 7.292047 6.942379 5.685018 5.721313 28 H 6.458791 7.045338 6.492405 5.191938 5.041096 29 H 8.736999 9.303736 8.703516 7.416364 7.134060 30 H 11.132277 11.711360 11.064434 9.737544 9.363780 21 22 23 24 25 21 H 0.000000 22 H 2.490282 0.000000 23 H 4.301864 2.488615 0.000000 24 H 4.962048 4.294679 2.460194 0.000000 25 H 4.686401 5.899158 5.561100 3.824720 0.000000 26 H 6.165225 6.171029 4.617135 2.202115 3.057632 27 H 7.803727 8.352394 7.075824 4.702037 3.551913 28 H 7.235631 8.104892 7.183844 4.977171 2.843517 29 H 9.363861 10.341048 9.421057 7.216776 5.039500 30 H 11.688630 12.762362 11.805165 9.517625 7.234416 26 27 28 29 30 26 H 0.000000 27 H 2.517883 0.000000 28 H 3.551856 3.057718 0.000000 29 H 5.722442 4.628432 2.357155 0.000000 30 H 7.804816 6.166135 4.686351 2.472355 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3444462 0.1487170 0.1462294 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.4266560931 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001572 0.002722 -0.000070 Rot= 1.000000 -0.000142 0.000000 -0.000006 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107141039 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032626 -0.000005440 -0.000024403 2 6 0.000033165 -0.000031037 0.000054591 3 6 -0.000044570 -0.000116575 -0.000161604 4 6 -0.000024291 0.000043283 0.000038455 5 6 -0.000012627 0.000014251 -0.000030140 6 6 -0.000013793 0.000014306 0.000017154 7 1 -0.000001906 -0.000004796 0.000002666 8 1 -0.000008526 0.000004835 0.000002569 9 1 -0.000012102 -0.000008312 0.000001649 10 6 -0.002802903 -0.004677511 0.000857033 11 6 0.003135745 0.011361952 -0.002456164 12 6 0.002866559 -0.011370697 0.002726963 13 6 -0.002688553 0.004685778 -0.001103344 14 6 -0.000068274 0.000088869 0.000150956 15 6 -0.000034630 -0.000038410 -0.000047155 16 6 -0.000027242 -0.000015610 0.000029432 17 6 0.000017256 0.000016079 -0.000012666 18 6 0.000036410 -0.000006226 0.000027383 19 6 0.000043469 0.000026268 -0.000051078 20 1 -0.000001297 0.000015622 0.000004494 21 1 0.000011843 0.000009927 -0.000007158 22 1 -0.000001282 0.000005275 -0.000003187 23 1 -0.000007000 -0.000004138 -0.000005553 24 1 -0.000010931 0.000012528 0.000004478 25 1 -0.000121547 0.000181716 -0.000016720 26 1 -0.000082872 0.000769880 -0.000299822 27 1 -0.000114155 -0.000764770 0.000286346 28 1 -0.000109798 -0.000184560 0.000009831 29 1 0.000002075 -0.000011813 -0.000002588 30 1 0.000009152 -0.000010671 0.000007581 ------------------------------------------------------------------- Cartesian Forces: Max 0.011370697 RMS 0.001978630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006166913 RMS 0.000731757 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.00217 0.01315 0.01791 0.01900 Eigenvalues --- 0.02010 0.02037 0.02059 0.02076 0.02084 Eigenvalues --- 0.02097 0.02110 0.02128 0.02130 0.02137 Eigenvalues --- 0.02158 0.02165 0.02175 0.02201 0.02236 Eigenvalues --- 0.02358 0.02394 0.02593 0.02706 0.02821 Eigenvalues --- 0.02896 0.12609 0.14242 0.14973 0.15721 Eigenvalues --- 0.15825 0.15944 0.15977 0.15999 0.16001 Eigenvalues --- 0.16003 0.16018 0.16023 0.16077 0.16160 Eigenvalues --- 0.17994 0.20472 0.21684 0.21809 0.21939 Eigenvalues --- 0.22042 0.22345 0.22517 0.23040 0.23828 Eigenvalues --- 0.26824 0.27224 0.34344 0.34804 0.34876 Eigenvalues --- 0.35013 0.35070 0.35074 0.35110 0.35162 Eigenvalues --- 0.35167 0.35179 0.35189 0.35221 0.35229 Eigenvalues --- 0.35385 0.35573 0.37122 0.39415 0.41202 Eigenvalues --- 0.41430 0.42006 0.42183 0.44010 0.44661 Eigenvalues --- 0.45255 0.45378 0.45777 0.46431 0.47112 Eigenvalues --- 0.47518 0.55461 0.560411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.17308079D-05 EMin= 1.94181152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00974078 RMS(Int)= 0.00005576 Iteration 2 RMS(Cart)= 0.00018071 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001733 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000213 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00000 0.00000 0.00011 0.00011 2.63380 R2 2.63698 -0.00004 0.00000 -0.00016 -0.00016 2.63682 R3 2.05397 -0.00002 0.00000 -0.00002 -0.00002 2.05395 R4 2.65861 -0.00007 0.00000 -0.00031 -0.00031 2.65831 R5 2.05552 -0.00001 0.00000 -0.00003 -0.00003 2.05549 R6 2.66153 -0.00006 0.00000 -0.00031 -0.00031 2.66122 R7 2.77355 0.00010 0.00000 0.00101 0.00101 2.77455 R8 2.62960 0.00002 0.00000 0.00008 0.00008 2.62967 R9 2.05274 0.00000 0.00000 0.00003 0.00003 2.05277 R10 2.64247 -0.00003 0.00000 0.00000 0.00000 2.64247 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54840 -0.00012 0.00000 -0.00123 -0.00123 2.54717 R14 2.05953 0.00000 0.00000 -0.00001 -0.00001 2.05951 R15 2.76687 0.00047 0.00000 0.00328 0.00328 2.77015 R16 2.06179 0.00011 0.00000 0.00038 0.00038 2.06217 R17 2.54834 -0.00010 0.00000 -0.00128 -0.00128 2.54706 R18 2.06184 0.00011 0.00000 0.00038 0.00038 2.06222 R19 2.77350 0.00010 0.00000 0.00093 0.00093 2.77444 R20 2.05951 0.00001 0.00000 0.00002 0.00002 2.05952 R21 2.66151 -0.00005 0.00000 -0.00030 -0.00030 2.66121 R22 2.65862 -0.00007 0.00000 -0.00024 -0.00024 2.65838 R23 2.62964 0.00001 0.00000 0.00010 0.00010 2.62974 R24 2.05289 0.00000 0.00000 0.00001 0.00001 2.05289 R25 2.64249 -0.00005 0.00000 -0.00012 -0.00012 2.64237 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63697 -0.00002 0.00000 -0.00004 -0.00004 2.63693 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63367 0.00002 0.00000 0.00004 0.00004 2.63371 R30 2.05398 -0.00002 0.00000 -0.00002 -0.00002 2.05396 R31 2.05553 -0.00001 0.00000 -0.00001 -0.00001 2.05552 A1 2.09582 0.00000 0.00000 0.00002 0.00002 2.09584 A2 2.09010 0.00000 0.00000 0.00008 0.00008 2.09018 A3 2.09726 0.00000 0.00000 -0.00010 -0.00010 2.09716 A4 2.11661 0.00001 0.00000 -0.00005 -0.00005 2.11656 A5 2.08950 0.00000 0.00000 0.00005 0.00005 2.08956 A6 2.07706 -0.00001 0.00000 0.00000 0.00000 2.07705 A7 2.05698 0.00001 0.00000 0.00011 0.00011 2.05709 A8 2.07484 -0.00004 0.00000 -0.00030 -0.00030 2.07454 A9 2.15137 0.00003 0.00000 0.00019 0.00019 2.15156 A10 2.11039 -0.00001 0.00000 0.00001 0.00001 2.11041 A11 2.09029 0.00000 0.00000 0.00005 0.00005 2.09034 A12 2.08241 0.00001 0.00000 -0.00006 -0.00006 2.08235 A13 2.10195 0.00000 0.00000 -0.00006 -0.00006 2.10189 A14 2.08723 0.00000 0.00000 0.00013 0.00013 2.08736 A15 2.09398 0.00000 0.00000 -0.00007 -0.00007 2.09390 A16 2.08455 -0.00001 0.00000 -0.00003 -0.00003 2.08451 A17 2.10009 0.00001 0.00000 0.00005 0.00005 2.10015 A18 2.09852 0.00000 0.00000 -0.00002 -0.00002 2.09851 A19 2.22087 0.00000 0.00000 0.00023 0.00023 2.22110 A20 2.01077 -0.00001 0.00000 -0.00015 -0.00015 2.01062 A21 2.05149 0.00001 0.00000 -0.00006 -0.00006 2.05143 A22 2.16982 0.00025 0.00000 0.00022 0.00014 2.16996 A23 2.07987 0.00066 0.00000 0.00434 0.00426 2.08414 A24 2.02201 -0.00045 0.00000 -0.00131 -0.00139 2.02062 A25 2.16998 0.00031 0.00000 0.00080 0.00071 2.17069 A26 2.02206 -0.00048 0.00000 -0.00129 -0.00138 2.02068 A27 2.07967 0.00064 0.00000 0.00391 0.00383 2.08350 A28 2.22082 -0.00005 0.00000 -0.00027 -0.00027 2.22055 A29 2.05155 0.00005 0.00000 0.00021 0.00021 2.05175 A30 2.01075 0.00001 0.00000 0.00009 0.00009 2.01085 A31 2.15143 -0.00002 0.00000 -0.00023 -0.00023 2.15120 A32 2.07475 0.00002 0.00000 0.00018 0.00018 2.07493 A33 2.05700 0.00000 0.00000 0.00005 0.00005 2.05705 A34 2.11034 0.00001 0.00000 0.00009 0.00009 2.11043 A35 2.09032 0.00000 0.00000 0.00002 0.00002 2.09034 A36 2.08243 -0.00001 0.00000 -0.00011 -0.00011 2.08231 A37 2.10198 0.00000 0.00000 -0.00008 -0.00008 2.10190 A38 2.08723 0.00000 0.00000 0.00003 0.00003 2.08726 A39 2.09395 0.00000 0.00000 0.00005 0.00005 2.09401 A40 2.08454 -0.00002 0.00000 -0.00006 -0.00006 2.08448 A41 2.09851 0.00001 0.00000 0.00012 0.00012 2.09864 A42 2.10011 0.00001 0.00000 -0.00006 -0.00006 2.10004 A43 2.09581 0.00001 0.00000 0.00007 0.00007 2.09588 A44 2.09730 0.00000 0.00000 -0.00009 -0.00009 2.09721 A45 2.09008 -0.00001 0.00000 0.00002 0.00002 2.09010 A46 2.11663 0.00000 0.00000 -0.00007 -0.00007 2.11655 A47 2.07709 0.00000 0.00000 0.00003 0.00003 2.07712 A48 2.08946 0.00000 0.00000 0.00004 0.00004 2.08950 D1 0.00369 0.00001 0.00000 0.00003 0.00003 0.00372 D2 3.13939 0.00000 0.00000 -0.00003 -0.00003 3.13936 D3 -3.13921 0.00000 0.00000 -0.00021 -0.00021 -3.13941 D4 -0.00350 0.00000 0.00000 -0.00027 -0.00027 -0.00377 D5 0.00375 0.00000 0.00000 -0.00020 -0.00020 0.00355 D6 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D7 -3.13653 0.00000 0.00000 0.00004 0.00004 -3.13649 D8 -0.00154 0.00000 0.00000 0.00025 0.00025 -0.00129 D9 -0.01176 -0.00001 0.00000 0.00023 0.00023 -0.01153 D10 3.12950 -0.00002 0.00000 -0.00033 -0.00033 3.12918 D11 3.13568 0.00000 0.00000 0.00029 0.00029 3.13597 D12 -0.00624 -0.00001 0.00000 -0.00026 -0.00026 -0.00651 D13 0.01270 0.00000 0.00000 -0.00033 -0.00033 0.01237 D14 -3.11395 0.00000 0.00000 -0.00042 -0.00042 -3.11437 D15 -3.12855 0.00002 0.00000 0.00025 0.00025 -3.12829 D16 0.02800 0.00002 0.00000 0.00016 0.00016 0.02816 D17 -2.95806 -0.00004 0.00000 -0.00120 -0.00120 -2.95925 D18 0.17145 0.00008 0.00000 0.00085 0.00085 0.17229 D19 0.18318 -0.00006 0.00000 -0.00178 -0.00178 0.18140 D20 -2.97050 0.00006 0.00000 0.00026 0.00026 -2.97024 D21 -0.00564 0.00000 0.00000 0.00017 0.00017 -0.00546 D22 -3.13921 0.00000 0.00000 0.00020 0.00020 -3.13901 D23 3.12108 0.00000 0.00000 0.00026 0.00026 3.12134 D24 -0.01250 0.00000 0.00000 0.00029 0.00029 -0.01221 D25 -0.00278 0.00000 0.00000 0.00010 0.00010 -0.00269 D26 -3.13778 0.00000 0.00000 -0.00011 -0.00011 -3.13789 D27 3.13076 0.00000 0.00000 0.00007 0.00007 3.13083 D28 -0.00424 0.00000 0.00000 -0.00014 -0.00014 -0.00437 D29 3.09886 0.00169 0.00000 0.00842 0.00845 3.10730 D30 0.12655 -0.00169 0.00000 -0.01523 -0.01526 0.11130 D31 -0.03040 0.00156 0.00000 0.00634 0.00636 -0.02404 D32 -3.00270 -0.00181 0.00000 -0.01731 -0.01734 -3.02004 D33 1.06814 -0.00617 0.00000 0.00000 0.00000 1.06814 D34 -2.23764 -0.00277 0.00000 0.02456 0.02455 -2.21309 D35 -2.23767 -0.00280 0.00000 0.02344 0.02342 -2.21425 D36 0.73974 0.00060 0.00000 0.04800 0.04797 0.78771 D37 3.09909 0.00173 0.00000 0.01052 0.01055 3.10963 D38 -0.02988 0.00159 0.00000 0.00749 0.00751 -0.02237 D39 0.12673 -0.00167 0.00000 -0.01433 -0.01436 0.11237 D40 -3.00224 -0.00181 0.00000 -0.01737 -0.01739 -3.01963 D41 0.18648 -0.00006 0.00000 0.00178 0.00178 0.18825 D42 -2.95507 -0.00005 0.00000 0.00153 0.00153 -2.95354 D43 -2.96749 0.00009 0.00000 0.00475 0.00475 -2.96274 D44 0.17415 0.00009 0.00000 0.00451 0.00451 0.17866 D45 -3.12836 0.00001 0.00000 -0.00035 -0.00035 -3.12871 D46 0.02865 0.00001 0.00000 -0.00024 -0.00024 0.02841 D47 0.01319 0.00000 0.00000 -0.00011 -0.00011 0.01308 D48 -3.11299 0.00001 0.00000 0.00000 0.00000 -3.11299 D49 3.12921 -0.00001 0.00000 0.00022 0.00022 3.12943 D50 -0.00680 -0.00001 0.00000 -0.00017 -0.00017 -0.00697 D51 -0.01233 -0.00001 0.00000 -0.00001 -0.00001 -0.01235 D52 3.13484 -0.00001 0.00000 -0.00040 -0.00040 3.13444 D53 -0.00577 0.00000 0.00000 0.00021 0.00021 -0.00556 D54 -3.13935 0.00000 0.00000 0.00019 0.00019 -3.13915 D55 3.12048 0.00000 0.00000 0.00009 0.00009 3.12057 D56 -0.01310 0.00000 0.00000 0.00008 0.00008 -0.01302 D57 -0.00294 0.00000 0.00000 -0.00017 -0.00017 -0.00311 D58 -3.13782 0.00000 0.00000 -0.00019 -0.00019 -3.13801 D59 3.13061 0.00000 0.00000 -0.00016 -0.00016 3.13045 D60 -0.00427 0.00000 0.00000 -0.00018 -0.00018 -0.00445 D61 0.00382 0.00000 0.00000 0.00005 0.00005 0.00386 D62 -3.13647 0.00000 0.00000 0.00035 0.00035 -3.13612 D63 3.13870 -0.00001 0.00000 0.00006 0.00006 3.13876 D64 -0.00159 0.00000 0.00000 0.00037 0.00037 -0.00122 D65 0.00400 0.00001 0.00000 0.00004 0.00004 0.00404 D66 3.13997 0.00001 0.00000 0.00043 0.00043 3.14041 D67 -3.13890 0.00000 0.00000 -0.00026 -0.00026 -3.13915 D68 -0.00292 0.00000 0.00000 0.00013 0.00013 -0.00279 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.040560 0.001800 NO RMS Displacement 0.009835 0.001200 NO Predicted change in Energy=-3.635214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276634 0.786068 -0.048311 2 6 0 0.290839 0.885965 1.341778 3 6 0 1.219126 0.166549 2.116100 4 6 0 2.128266 -0.672039 1.442728 5 6 0 2.115755 -0.771819 0.054803 6 6 0 1.191307 -0.042471 -0.699378 7 1 0 1.182084 -0.125396 -1.782775 8 1 0 2.825656 -1.427603 -0.442719 9 1 0 2.841716 -1.261221 2.011814 10 6 0 1.197147 0.323430 3.575760 11 6 0 2.114582 -0.120032 4.458088 12 6 0 2.048819 0.108978 5.904495 13 6 0 1.052565 -0.328947 6.699721 14 6 0 0.941911 -0.168542 8.154901 15 6 0 1.784373 0.674376 8.905175 16 6 0 1.646083 0.778134 10.285991 17 6 0 0.658884 0.048645 10.955670 18 6 0 -0.191574 -0.783735 10.226967 19 6 0 -0.051507 -0.887519 8.844214 20 1 0 -0.716974 -1.539007 8.282182 21 1 0 -0.966339 -1.352227 10.734830 22 1 0 0.551436 0.134503 12.033534 23 1 0 2.306638 1.437164 10.843578 24 1 0 2.544627 1.264318 8.401067 25 1 0 0.233228 -0.871859 6.228859 26 1 0 2.937512 0.553690 6.355435 27 1 0 3.038905 -0.568542 4.090248 28 1 0 0.340642 0.869318 3.970949 29 1 0 -0.423479 1.535213 1.843137 30 1 0 -0.450183 1.354609 -0.622640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393746 0.000000 3 C 2.440649 1.406716 0.000000 4 C 2.788873 2.411163 1.408259 0.000000 5 C 2.412469 2.781163 2.435862 1.391563 0.000000 6 C 1.395346 2.416434 2.823363 2.421336 1.398335 7 H 2.158466 3.402940 3.909966 3.405576 2.160161 8 H 3.399030 3.868116 3.416111 2.147589 1.086987 9 H 3.874938 3.400930 2.163839 1.086280 2.143927 10 C 3.767660 2.475583 1.468231 2.531357 3.800072 11 C 4.950424 3.748261 2.523664 3.065501 4.451263 12 C 6.247798 4.951019 3.878613 4.530305 5.916010 13 C 6.883405 5.546512 4.613333 5.376879 6.743994 14 C 8.285322 6.924920 6.054440 6.834780 8.206914 15 C 9.080235 7.712353 6.831467 7.590732 8.973872 16 C 10.424646 9.046948 8.203868 8.974341 10.358579 17 C 11.035285 9.657302 8.858091 9.652696 11.028352 18 C 10.405039 9.053574 8.287296 9.086088 10.430572 19 C 9.054588 7.716799 6.927704 7.718797 9.053405 20 H 8.705765 7.420605 6.684158 7.458227 8.735141 21 H 11.063155 9.737527 9.020279 9.817453 11.131000 22 H 12.102522 10.721299 9.939936 10.737880 12.114393 23 H 11.098563 9.728899 8.886283 9.636210 11.014251 24 H 8.761535 7.419991 6.516353 7.234730 8.601738 25 H 6.492570 5.193922 4.354890 5.151519 6.455453 26 H 6.938461 5.679088 4.590718 5.127571 6.490780 27 H 5.156818 4.149884 2.783741 2.801667 4.144676 28 H 4.020631 2.629695 2.169351 3.458798 4.602234 29 H 2.151500 1.087720 2.155436 3.397601 3.868882 30 H 1.086902 2.151204 3.420348 3.875751 3.400686 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157675 2.488538 0.000000 9 H 3.399965 4.294575 2.460218 0.000000 10 C 4.290771 5.377320 4.676145 2.767969 0.000000 11 C 5.240029 6.310147 5.121843 2.795584 1.347906 12 C 6.661036 7.739527 6.576601 4.202272 2.488844 13 C 7.405943 8.485927 7.440790 5.103594 3.194626 14 C 8.858687 9.940672 8.891164 6.522325 4.612561 15 C 9.649510 10.734742 9.637724 7.237606 5.373143 16 C 11.025359 12.111432 11.016437 8.605261 6.740586 17 C 11.667558 12.750373 11.696046 9.299090 7.404614 18 C 11.038426 12.105960 11.106775 8.770267 6.884252 19 C 9.661202 10.725459 9.737396 7.429137 5.548165 20 H 9.303202 10.339636 9.417353 7.215189 5.411371 21 H 11.709483 12.759752 11.803495 9.518433 7.664253 22 H 12.750208 13.833137 12.777681 10.374406 8.484491 23 H 11.690728 12.772276 11.655762 9.250279 7.435897 24 H 9.292861 10.368147 9.248674 6.876711 5.097505 25 H 7.043171 8.102087 7.179100 4.973859 3.065418 26 H 7.292121 8.353033 7.081874 4.708516 3.287627 27 H 5.160512 6.175481 4.618577 2.199676 2.110067 28 H 4.833937 5.899392 5.561619 3.825281 1.089848 29 H 3.400147 4.299151 4.955834 4.302324 2.663987 30 H 2.156898 2.490105 4.301650 4.961805 4.626401 11 12 13 14 15 11 C 0.000000 12 C 1.465900 0.000000 13 C 2.489266 1.347845 0.000000 14 C 3.878651 2.523211 1.468169 0.000000 15 C 4.529537 3.064913 2.531052 1.408249 0.000000 16 C 5.915289 4.450559 3.799897 2.435898 1.391597 17 C 6.660787 5.239268 4.290764 2.823399 2.421320 18 C 6.248106 4.949754 3.767781 2.440637 2.788833 19 C 4.951674 3.747842 2.475848 1.406754 2.411159 20 H 4.965369 4.002357 2.664525 2.155522 3.397635 21 H 7.099850 5.878642 4.626573 3.420316 3.875715 22 H 7.739225 6.309353 5.377311 3.910000 3.405617 23 H 6.575426 5.121045 4.675831 3.416103 2.147560 24 H 4.201005 2.795265 2.767547 2.163882 1.086345 25 H 2.690793 2.088929 1.089853 2.169453 3.458261 26 H 2.175096 1.091280 2.109646 2.782467 2.800976 27 H 1.091256 2.175039 3.288207 4.591164 5.128569 28 H 2.088776 2.689719 3.064127 4.352486 5.144799 29 H 4.002445 4.963974 5.407422 6.678730 7.449030 30 H 5.879319 7.099303 7.662219 9.016826 9.809956 16 17 18 19 20 16 C 0.000000 17 C 1.398280 0.000000 18 C 2.412448 1.395402 0.000000 19 C 2.781175 2.416466 1.393699 0.000000 20 H 3.868906 3.400171 2.151434 1.087733 0.000000 21 H 3.400682 2.156980 1.086907 2.151116 2.472358 22 H 2.160190 1.086603 2.158451 3.402915 4.299086 23 H 1.086995 2.157694 3.399069 3.868134 4.955863 24 H 2.143991 3.399984 3.874950 3.400985 4.302419 25 H 4.602061 4.834383 4.021579 2.630856 2.358836 26 H 4.143360 5.158428 5.154478 4.147931 4.631091 27 H 6.491588 7.292423 6.938417 5.679135 5.711457 28 H 6.449205 7.039965 6.492581 5.195091 5.050278 29 H 8.725712 9.296218 8.701719 7.417754 7.141307 30 H 11.123169 11.704394 11.061346 9.736909 9.366966 21 22 23 24 25 21 H 0.000000 22 H 2.490108 0.000000 23 H 4.301733 2.488706 0.000000 24 H 4.961818 4.294661 2.460158 0.000000 25 H 4.687589 5.899854 5.561138 3.824174 0.000000 26 H 6.168603 6.173320 4.617570 2.200899 3.059635 27 H 7.797859 8.353297 7.082835 4.710291 3.540830 28 H 7.238339 8.098745 7.170818 4.963821 2.853313 29 H 9.364519 10.332311 9.405908 7.203436 5.045772 30 H 11.686980 12.754240 11.793263 9.508119 7.236522 26 27 28 29 30 26 H 0.000000 27 H 2.529972 0.000000 28 H 3.539652 3.059787 0.000000 29 H 5.711435 4.632860 2.356880 0.000000 30 H 7.798172 6.171188 4.686360 2.472527 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381690 0.1487360 0.1463281 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.4135419465 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001256 0.001333 -0.000025 Rot= 1.000000 -0.000071 0.000014 0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107177826 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024468 -0.000001243 -0.000006407 2 6 0.000008740 -0.000016086 -0.000001621 3 6 0.000010555 0.000017355 0.000010747 4 6 0.000017704 -0.000024639 0.000014771 5 6 -0.000045876 0.000013329 -0.000016125 6 6 0.000025407 -0.000003608 0.000016745 7 1 -0.000004366 -0.000002988 0.000002398 8 1 0.000011144 -0.000002720 0.000008959 9 1 0.000000559 0.000009379 -0.000007101 10 6 -0.002760221 -0.004580170 0.000573412 11 6 0.002824149 0.009381970 -0.001344078 12 6 0.002641669 -0.009378719 0.001604819 13 6 -0.002714764 0.004592002 -0.000855400 14 6 -0.000001833 -0.000023739 0.000050888 15 6 0.000004326 0.000006127 -0.000009756 16 6 -0.000015471 -0.000018528 0.000002398 17 6 0.000001001 -0.000004118 -0.000011741 18 6 0.000003401 -0.000000067 0.000040075 19 6 0.000010149 0.000042092 -0.000063135 20 1 0.000003491 -0.000006466 0.000009547 21 1 0.000010298 -0.000007073 -0.000008066 22 1 0.000001086 0.000014638 -0.000000325 23 1 0.000004614 0.000000596 -0.000002344 24 1 -0.000004674 0.000003031 0.000010916 25 1 0.000002706 -0.000002739 0.000008290 26 1 0.000013248 0.000028263 -0.000034462 27 1 -0.000017631 -0.000027483 0.000003466 28 1 0.000000477 -0.000013455 -0.000001758 29 1 -0.000008010 -0.000001486 -0.000008307 30 1 0.000002589 0.000006544 0.000013196 ------------------------------------------------------------------- Cartesian Forces: Max 0.009381970 RMS 0.001678142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005580400 RMS 0.000655893 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-05 DEPred=-3.64D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 9.4145D-01 2.0967D-01 Trust test= 1.01D+00 RLast= 6.99D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00217 0.01286 0.01791 0.01900 Eigenvalues --- 0.02011 0.02034 0.02059 0.02075 0.02082 Eigenvalues --- 0.02096 0.02110 0.02129 0.02130 0.02136 Eigenvalues --- 0.02158 0.02165 0.02175 0.02202 0.02240 Eigenvalues --- 0.02360 0.02393 0.02586 0.02705 0.02820 Eigenvalues --- 0.02897 0.12652 0.14275 0.14979 0.15731 Eigenvalues --- 0.15827 0.15951 0.15980 0.15999 0.16001 Eigenvalues --- 0.16004 0.16018 0.16030 0.16081 0.16167 Eigenvalues --- 0.17994 0.20466 0.21686 0.21809 0.21939 Eigenvalues --- 0.22042 0.22347 0.22515 0.23040 0.23828 Eigenvalues --- 0.26826 0.27229 0.34349 0.34804 0.34871 Eigenvalues --- 0.35014 0.35070 0.35074 0.35109 0.35162 Eigenvalues --- 0.35167 0.35180 0.35189 0.35221 0.35229 Eigenvalues --- 0.35386 0.35572 0.37133 0.39413 0.41203 Eigenvalues --- 0.41430 0.42006 0.42183 0.44013 0.44659 Eigenvalues --- 0.45251 0.45378 0.45777 0.46431 0.47112 Eigenvalues --- 0.47519 0.55462 0.560431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94194699D-07 EMin= 1.94290164D-03 Quartic linear search produced a step of 0.02433. Iteration 1 RMS(Cart)= 0.00232137 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 -0.00002 0.00000 -0.00003 -0.00003 2.63377 R2 2.63682 0.00000 0.00000 0.00001 0.00000 2.63683 R3 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05393 R4 2.65831 0.00000 -0.00001 -0.00001 -0.00002 2.65829 R5 2.05549 0.00000 0.00000 0.00001 0.00000 2.05550 R6 2.66122 0.00000 -0.00001 0.00002 0.00001 2.66124 R7 2.77455 -0.00003 0.00002 -0.00007 -0.00005 2.77450 R8 2.62967 0.00000 0.00000 -0.00001 -0.00001 2.62967 R9 2.05277 -0.00001 0.00000 -0.00003 -0.00003 2.05274 R10 2.64247 -0.00001 0.00000 -0.00004 -0.00004 2.64243 R11 2.05411 0.00000 0.00000 0.00002 0.00002 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54717 -0.00003 -0.00003 -0.00005 -0.00008 2.54709 R14 2.05951 -0.00001 0.00000 -0.00002 -0.00002 2.05950 R15 2.77015 -0.00001 0.00008 0.00000 0.00008 2.77023 R16 2.06217 0.00000 0.00001 -0.00002 -0.00001 2.06216 R17 2.54706 0.00002 -0.00003 0.00003 0.00000 2.54706 R18 2.06222 0.00001 0.00001 0.00001 0.00002 2.06224 R19 2.77444 0.00002 0.00002 0.00004 0.00006 2.77450 R20 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05951 R21 2.66121 0.00000 -0.00001 -0.00002 -0.00002 2.66118 R22 2.65838 -0.00004 -0.00001 -0.00007 -0.00008 2.65830 R23 2.62974 0.00000 0.00000 -0.00001 -0.00001 2.62973 R24 2.05289 -0.00001 0.00000 -0.00002 -0.00002 2.05287 R25 2.64237 -0.00001 0.00000 -0.00002 -0.00002 2.64234 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63693 -0.00001 0.00000 -0.00004 -0.00004 2.63689 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63371 0.00002 0.00000 0.00005 0.00005 2.63376 R30 2.05396 -0.00001 0.00000 -0.00002 -0.00002 2.05394 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09584 -0.00001 0.00000 -0.00006 -0.00006 2.09578 A2 2.09018 -0.00001 0.00000 -0.00007 -0.00007 2.09011 A3 2.09716 0.00002 0.00000 0.00013 0.00013 2.09729 A4 2.11656 0.00001 0.00000 0.00006 0.00006 2.11662 A5 2.08956 -0.00002 0.00000 -0.00010 -0.00010 2.08946 A6 2.07705 0.00001 0.00000 0.00004 0.00004 2.07709 A7 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 A8 2.07454 -0.00002 -0.00001 -0.00011 -0.00012 2.07443 A9 2.15156 0.00001 0.00000 0.00011 0.00012 2.15167 A10 2.11041 -0.00002 0.00000 -0.00007 -0.00007 2.11034 A11 2.09034 0.00001 0.00000 0.00010 0.00010 2.09043 A12 2.08235 0.00001 0.00000 -0.00002 -0.00002 2.08232 A13 2.10189 0.00001 0.00000 0.00007 0.00007 2.10196 A14 2.08736 -0.00002 0.00000 -0.00013 -0.00013 2.08723 A15 2.09390 0.00001 0.00000 0.00007 0.00006 2.09397 A16 2.08451 0.00000 0.00000 0.00000 0.00000 2.08452 A17 2.10015 0.00000 0.00000 0.00000 0.00000 2.10014 A18 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A19 2.22110 0.00001 0.00001 0.00016 0.00017 2.22127 A20 2.01062 -0.00001 0.00000 -0.00010 -0.00010 2.01052 A21 2.05143 -0.00001 0.00000 -0.00006 -0.00006 2.05136 A22 2.16996 0.00012 0.00000 0.00012 0.00012 2.17009 A23 2.08414 0.00032 0.00010 0.00000 0.00010 2.08423 A24 2.02062 -0.00011 -0.00003 -0.00009 -0.00012 2.02049 A25 2.17069 0.00010 0.00002 0.00001 0.00003 2.17072 A26 2.02068 -0.00014 -0.00003 -0.00030 -0.00034 2.02034 A27 2.08350 0.00036 0.00009 0.00027 0.00036 2.08386 A28 2.22055 0.00003 -0.00001 0.00021 0.00021 2.22075 A29 2.05175 -0.00001 0.00001 -0.00005 -0.00004 2.05171 A30 2.01085 -0.00002 0.00000 -0.00017 -0.00017 2.01068 A31 2.15120 0.00003 -0.00001 0.00018 0.00017 2.15138 A32 2.07493 -0.00004 0.00000 -0.00018 -0.00017 2.07476 A33 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 A34 2.11043 -0.00001 0.00000 -0.00005 -0.00005 2.11038 A35 2.09034 0.00001 0.00000 0.00012 0.00012 2.09046 A36 2.08231 -0.00001 0.00000 -0.00007 -0.00007 2.08225 A37 2.10190 0.00001 0.00000 0.00007 0.00007 2.10197 A38 2.08726 -0.00001 0.00000 -0.00006 -0.00006 2.08719 A39 2.09401 0.00000 0.00000 -0.00001 -0.00001 2.09400 A40 2.08448 0.00000 0.00000 -0.00003 -0.00003 2.08446 A41 2.09864 -0.00001 0.00000 -0.00006 -0.00006 2.09858 A42 2.10004 0.00001 0.00000 0.00009 0.00009 2.10013 A43 2.09588 -0.00001 0.00000 -0.00004 -0.00004 2.09584 A44 2.09721 0.00001 0.00000 0.00010 0.00010 2.09731 A45 2.09010 0.00000 0.00000 -0.00006 -0.00006 2.09004 A46 2.11655 0.00000 0.00000 0.00005 0.00005 2.11660 A47 2.07712 0.00001 0.00000 0.00004 0.00004 2.07716 A48 2.08950 -0.00001 0.00000 -0.00010 -0.00010 2.08941 D1 0.00372 0.00000 0.00000 -0.00001 -0.00001 0.00371 D2 3.13936 0.00000 0.00000 0.00003 0.00003 3.13939 D3 -3.13941 0.00001 -0.00001 0.00023 0.00023 -3.13919 D4 -0.00377 0.00000 -0.00001 0.00027 0.00027 -0.00351 D5 0.00355 0.00000 0.00000 0.00010 0.00010 0.00365 D6 3.13875 0.00000 0.00000 0.00005 0.00005 3.13880 D7 -3.13649 0.00000 0.00000 -0.00014 -0.00014 -3.13663 D8 -0.00129 0.00000 0.00001 -0.00019 -0.00019 -0.00148 D9 -0.01153 0.00000 0.00001 0.00000 0.00000 -0.01152 D10 3.12918 0.00000 -0.00001 0.00012 0.00011 3.12928 D11 3.13597 0.00000 0.00001 -0.00004 -0.00003 3.13594 D12 -0.00651 0.00000 -0.00001 0.00008 0.00007 -0.00644 D13 0.01237 0.00000 -0.00001 -0.00008 -0.00009 0.01228 D14 -3.11437 0.00000 -0.00001 -0.00037 -0.00038 -3.11475 D15 -3.12829 0.00000 0.00001 -0.00021 -0.00020 -3.12849 D16 0.02816 -0.00001 0.00000 -0.00050 -0.00049 0.02767 D17 -2.95925 -0.00001 -0.00003 -0.00208 -0.00211 -2.96136 D18 0.17229 0.00000 0.00002 -0.00187 -0.00185 0.17044 D19 0.18140 0.00000 -0.00004 -0.00195 -0.00199 0.17941 D20 -2.97024 0.00000 0.00001 -0.00175 -0.00174 -2.97198 D21 -0.00546 0.00000 0.00000 0.00018 0.00018 -0.00528 D22 -3.13901 0.00000 0.00000 -0.00021 -0.00020 -3.13921 D23 3.12134 0.00001 0.00001 0.00047 0.00047 3.12181 D24 -0.01221 0.00000 0.00001 0.00008 0.00009 -0.01212 D25 -0.00269 0.00000 0.00000 -0.00019 -0.00018 -0.00287 D26 -3.13789 0.00000 0.00000 -0.00013 -0.00014 -3.13803 D27 3.13083 0.00000 0.00000 0.00020 0.00020 3.13103 D28 -0.00437 0.00000 0.00000 0.00025 0.00025 -0.00413 D29 3.10730 0.00140 0.00021 -0.00013 0.00007 3.10738 D30 0.11130 -0.00142 -0.00037 -0.00037 -0.00074 0.11056 D31 -0.02404 0.00140 0.00015 -0.00034 -0.00019 -0.02422 D32 -3.02004 -0.00142 -0.00042 -0.00058 -0.00100 -3.02104 D33 1.06814 -0.00558 0.00000 0.00000 0.00000 1.06814 D34 -2.21309 -0.00282 0.00060 -0.00014 0.00046 -2.21263 D35 -2.21425 -0.00282 0.00057 0.00023 0.00080 -2.21345 D36 0.78771 -0.00006 0.00117 0.00010 0.00126 0.78897 D37 3.10963 0.00139 0.00026 -0.00059 -0.00034 3.10930 D38 -0.02237 0.00140 0.00018 -0.00030 -0.00011 -0.02248 D39 0.11237 -0.00142 -0.00035 -0.00041 -0.00076 0.11161 D40 -3.01963 -0.00141 -0.00042 -0.00011 -0.00054 -3.02017 D41 0.18825 0.00000 0.00004 -0.00196 -0.00192 0.18634 D42 -2.95354 0.00000 0.00004 -0.00202 -0.00198 -2.95552 D43 -2.96274 -0.00001 0.00012 -0.00225 -0.00213 -2.96487 D44 0.17866 -0.00001 0.00011 -0.00231 -0.00220 0.17646 D45 -3.12871 0.00000 -0.00001 -0.00006 -0.00007 -3.12878 D46 0.02841 0.00000 -0.00001 -0.00026 -0.00027 0.02814 D47 0.01308 0.00000 0.00000 0.00000 0.00000 0.01308 D48 -3.11299 0.00000 0.00000 -0.00020 -0.00020 -3.11319 D49 3.12943 0.00000 0.00001 -0.00004 -0.00004 3.12939 D50 -0.00697 0.00000 0.00000 0.00028 0.00028 -0.00669 D51 -0.01235 -0.00001 0.00000 -0.00010 -0.00010 -0.01245 D52 3.13444 0.00000 -0.00001 0.00022 0.00021 3.13465 D53 -0.00556 0.00000 0.00001 -0.00002 -0.00001 -0.00558 D54 -3.13915 0.00000 0.00000 -0.00011 -0.00010 -3.13926 D55 3.12057 0.00000 0.00000 0.00018 0.00019 3.12076 D56 -0.01302 0.00000 0.00000 0.00010 0.00010 -0.01292 D57 -0.00311 0.00000 0.00000 0.00014 0.00013 -0.00298 D58 -3.13801 0.00000 0.00000 0.00013 0.00012 -3.13789 D59 3.13045 0.00000 0.00000 0.00022 0.00022 3.13067 D60 -0.00445 0.00000 0.00000 0.00022 0.00021 -0.00424 D61 0.00386 0.00000 0.00000 -0.00024 -0.00024 0.00363 D62 -3.13612 -0.00001 0.00001 -0.00031 -0.00030 -3.13642 D63 3.13876 -0.00001 0.00000 -0.00023 -0.00023 3.13853 D64 -0.00122 -0.00001 0.00001 -0.00030 -0.00029 -0.00151 D65 0.00404 0.00001 0.00000 0.00022 0.00023 0.00427 D66 3.14041 0.00000 0.00001 -0.00010 -0.00009 3.14031 D67 -3.13915 0.00001 -0.00001 0.00029 0.00029 -3.13887 D68 -0.00279 0.00000 0.00000 -0.00003 -0.00003 -0.00282 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007144 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-1.328128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274734 0.783895 -0.048107 2 6 0 0.289417 0.884002 1.341946 3 6 0 1.219448 0.166552 2.115980 4 6 0 2.129950 -0.670360 1.442351 5 6 0 2.116889 -0.770416 0.054455 6 6 0 1.190758 -0.042945 -0.699437 7 1 0 1.181252 -0.126034 -1.782815 8 1 0 2.828020 -1.424762 -0.443225 9 1 0 2.845072 -1.257798 2.011110 10 6 0 1.197578 0.323639 3.575593 11 6 0 2.114898 -0.119648 4.458062 12 6 0 2.049141 0.109534 5.904483 13 6 0 1.052902 -0.328276 6.699792 14 6 0 0.942214 -0.168169 8.155036 15 6 0 1.786116 0.672648 8.906026 16 6 0 1.647403 0.776050 10.286823 17 6 0 0.658397 0.048373 10.955782 18 6 0 -0.193386 -0.782001 10.226374 19 6 0 -0.052973 -0.885340 8.843595 20 1 0 -0.719460 -1.535351 8.281065 21 1 0 -0.969414 -1.349333 10.733584 22 1 0 0.550661 0.134131 12.033625 23 1 0 2.309170 1.433384 10.844980 24 1 0 2.547973 1.261116 8.402640 25 1 0 0.233517 -0.871135 6.228969 26 1 0 2.937843 0.554715 6.354969 27 1 0 3.038949 -0.568928 4.090497 28 1 0 0.340972 0.869425 3.970678 29 1 0 -0.426002 1.531914 1.843470 30 1 0 -0.453360 1.351120 -0.622103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393730 0.000000 3 C 2.440670 1.406706 0.000000 4 C 2.788933 2.411158 1.408265 0.000000 5 C 2.412454 2.781076 2.435815 1.391559 0.000000 6 C 1.395348 2.416380 2.823347 2.421360 1.398315 7 H 2.158462 3.402892 3.909945 3.405585 2.160140 8 H 3.399051 3.868040 3.416038 2.147515 1.086996 9 H 3.874986 3.400950 2.163890 1.086264 2.143897 10 C 3.767582 2.475467 1.468204 2.531418 3.800066 11 C 4.950570 3.748315 2.523705 3.065620 4.451433 12 C 6.247928 4.951077 3.878710 4.530495 5.916226 13 C 6.883067 5.546083 4.613450 5.377522 6.744484 14 C 8.285137 6.924695 6.054675 6.835426 8.207434 15 C 9.081473 7.713630 6.832421 7.591333 8.974528 16 C 10.425692 9.048017 8.204713 8.974946 10.359215 17 C 11.035115 9.657135 8.858377 9.653364 11.028896 18 C 10.403659 9.052166 8.286998 9.086772 10.430985 19 C 9.052960 7.715084 6.927217 7.719442 9.053755 20 H 8.703012 7.417713 6.683121 7.458912 8.735394 21 H 11.060896 9.735261 9.019541 9.818049 11.131227 22 H 12.102338 10.721126 9.940222 10.738550 12.114941 23 H 11.100455 9.730821 8.887508 9.636768 11.014951 24 H 8.764159 7.422714 6.518063 7.235397 8.602625 25 H 6.491726 5.192940 4.354944 5.152522 6.456149 26 H 6.938591 5.679171 4.590488 5.127116 6.490487 27 H 5.157427 4.150357 2.783923 2.801651 4.144928 28 H 4.020240 2.629277 2.169252 3.458875 4.602148 29 H 2.151425 1.087722 2.155454 3.397616 3.868797 30 H 1.086894 2.151141 3.420320 3.875802 3.400710 6 7 8 9 10 6 C 0.000000 7 H 1.086601 0.000000 8 H 2.157704 2.488581 0.000000 9 H 3.399954 4.294537 2.460067 0.000000 10 C 4.290724 5.377267 4.676125 2.768174 0.000000 11 C 5.240202 6.310331 5.121961 2.795731 1.347862 12 C 6.661218 7.739720 6.576786 4.202553 2.488921 13 C 7.406012 8.485988 7.441507 5.104862 3.194768 14 C 8.858846 9.940814 8.891872 6.523494 4.612850 15 C 9.650464 10.735692 9.638112 7.237947 5.374170 16 C 11.026205 12.112275 11.016868 8.605718 6.741486 17 C 11.667729 12.750516 11.696784 9.300257 7.404977 18 C 11.037908 12.105393 11.107762 8.772067 6.884047 19 C 9.660536 10.724758 9.738384 7.431031 5.547734 20 H 9.301915 10.338305 9.418603 7.217704 5.410393 21 H 11.708415 12.758608 11.804544 9.520516 7.663650 22 H 12.750371 13.833269 12.778431 10.375576 8.484853 23 H 11.692047 12.773613 11.655976 9.250238 7.437147 24 H 9.294644 10.369937 9.248876 6.876398 5.099295 25 H 7.043083 8.101979 7.180259 4.975948 3.065502 26 H 7.292061 8.352997 7.081372 4.707751 3.287378 27 H 5.161001 6.176000 4.618612 2.199086 2.110083 28 H 4.833687 5.899126 5.561586 3.825637 1.089838 29 H 3.400069 4.299070 4.955761 4.302385 2.663867 30 H 2.156971 2.490219 4.301741 4.961846 4.626226 11 12 13 14 15 11 C 0.000000 12 C 1.465940 0.000000 13 C 2.489320 1.347846 0.000000 14 C 3.878809 2.523370 1.468203 0.000000 15 C 4.529925 3.065215 2.531190 1.408237 0.000000 16 C 5.915681 4.450904 3.799969 2.435849 1.391594 17 C 6.661081 5.239613 4.290799 2.823406 2.421357 18 C 6.248224 4.950001 3.767742 2.440659 2.788861 19 C 4.951651 3.747938 2.475716 1.406714 2.411114 20 H 4.965194 4.002367 2.664342 2.155511 3.397609 21 H 7.099809 5.878792 4.626424 3.420290 3.875735 22 H 7.739535 6.309710 5.377345 3.910007 3.405616 23 H 6.575893 5.121397 4.675921 3.416042 2.147521 24 H 4.201638 2.795669 2.767869 2.163937 1.086332 25 H 2.690807 2.088898 1.089845 2.169365 3.458391 26 H 2.174916 1.091291 2.109877 2.783045 2.801478 27 H 1.091250 2.174988 3.287966 4.591011 5.128394 28 H 2.088689 2.689773 3.064212 4.352809 5.146341 29 H 4.002488 4.964002 5.406600 6.678185 7.450604 30 H 5.879386 7.099322 7.661550 9.016321 9.811260 16 17 18 19 20 16 C 0.000000 17 C 1.398268 0.000000 18 C 2.412401 1.395382 0.000000 19 C 2.781080 2.416444 1.393727 0.000000 20 H 3.868809 3.400115 2.151399 1.087731 0.000000 21 H 3.400674 2.157017 1.086899 2.151096 2.472232 22 H 2.160143 1.086603 2.158485 3.402939 4.299080 23 H 1.086996 2.157680 3.399027 3.868041 4.955769 24 H 2.143936 3.399967 3.874968 3.400975 4.302456 25 H 4.602008 4.834127 4.021124 2.630313 2.358060 26 H 4.144117 5.159432 5.155500 4.148735 4.631856 27 H 6.491520 7.292478 6.938471 5.679088 5.711434 28 H 6.450518 7.040353 6.492032 5.194200 5.048456 29 H 8.727001 9.295754 8.699505 7.415120 7.137006 30 H 11.124235 11.703871 11.059261 9.734552 9.363169 21 22 23 24 25 21 H 0.000000 22 H 2.490261 0.000000 23 H 4.301748 2.488631 0.000000 24 H 4.961830 4.294578 2.460026 0.000000 25 H 4.686926 5.899591 5.561178 3.824663 0.000000 26 H 6.169630 6.174355 4.618169 2.200899 3.059789 27 H 7.797860 8.353392 7.082716 4.710063 3.540458 28 H 7.237189 8.099120 7.172718 4.966545 2.853240 29 H 9.361143 10.331840 9.408403 7.206980 5.044027 30 H 11.683766 12.753689 11.795437 9.511156 7.235151 26 27 28 29 30 26 H 0.000000 27 H 2.529947 0.000000 28 H 3.539439 3.059787 0.000000 29 H 5.711741 4.633416 2.356300 0.000000 30 H 7.798337 6.171824 4.685790 2.472345 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3379504 0.1487455 0.1463062 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.4059468723 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000003 -0.000134 0.000009 Rot= 1.000000 0.000007 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.107177959 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001371 0.000000403 -0.000003361 2 6 -0.000003177 -0.000001953 -0.000001746 3 6 0.000002642 -0.000002126 0.000009785 4 6 -0.000000366 -0.000000180 0.000005612 5 6 -0.000001847 0.000007093 -0.000007276 6 6 0.000000003 -0.000005742 0.000002492 7 1 -0.000002147 -0.000002823 -0.000001672 8 1 -0.000001749 -0.000001746 0.000001009 9 1 -0.000000506 0.000000485 -0.000000501 10 6 -0.002776193 -0.004565189 0.000580757 11 6 0.002817803 0.009314966 -0.001321577 12 6 0.002635059 -0.009337773 0.001581406 13 6 -0.002674640 0.004582282 -0.000838217 14 6 -0.000011422 0.000003363 -0.000001048 15 6 0.000007106 0.000000193 0.000007039 16 6 0.000001346 0.000004073 -0.000004567 17 6 -0.000000179 -0.000004854 -0.000002663 18 6 -0.000000748 0.000002440 0.000009751 19 6 0.000007405 -0.000003221 -0.000014435 20 1 0.000001733 -0.000000134 0.000002098 21 1 0.000002838 0.000000947 0.000000094 22 1 0.000001496 0.000002801 0.000000995 23 1 0.000000416 0.000002656 -0.000000104 24 1 -0.000001325 0.000003007 -0.000000641 25 1 0.000001449 -0.000000320 -0.000001079 26 1 -0.000000182 0.000008005 -0.000001180 27 1 -0.000000916 -0.000002972 -0.000002838 28 1 0.000000459 0.000001189 0.000000954 29 1 -0.000001572 -0.000002498 -0.000000060 30 1 -0.000001416 -0.000002373 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.009337773 RMS 0.001669444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005563614 RMS 0.000653872 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-07 DEPred=-1.33D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.29D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00199 0.00218 0.01253 0.01793 0.01895 Eigenvalues --- 0.02010 0.02037 0.02055 0.02061 0.02083 Eigenvalues --- 0.02096 0.02110 0.02127 0.02132 0.02151 Eigenvalues --- 0.02160 0.02166 0.02195 0.02208 0.02273 Eigenvalues --- 0.02362 0.02387 0.02610 0.02706 0.02825 Eigenvalues --- 0.02918 0.12647 0.14270 0.14982 0.15588 Eigenvalues --- 0.15828 0.15950 0.15981 0.15998 0.16001 Eigenvalues --- 0.16005 0.16018 0.16032 0.16080 0.16145 Eigenvalues --- 0.18002 0.20469 0.21443 0.21821 0.21943 Eigenvalues --- 0.22048 0.22291 0.22517 0.23038 0.23878 Eigenvalues --- 0.26138 0.27204 0.34296 0.34804 0.34881 Eigenvalues --- 0.35018 0.35072 0.35074 0.35102 0.35163 Eigenvalues --- 0.35168 0.35177 0.35185 0.35221 0.35230 Eigenvalues --- 0.35379 0.35592 0.37049 0.39422 0.41151 Eigenvalues --- 0.41433 0.42014 0.42183 0.43753 0.44634 Eigenvalues --- 0.45257 0.45377 0.45777 0.46422 0.47114 Eigenvalues --- 0.47581 0.55604 0.562121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.99005794D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04842 -0.04842 Iteration 1 RMS(Cart)= 0.00022670 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63377 0.00000 0.00000 0.00000 0.00000 2.63377 R2 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65829 0.00000 0.00000 0.00001 0.00001 2.65830 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66124 0.00000 0.00000 -0.00001 -0.00001 2.66123 R7 2.77450 -0.00001 0.00000 -0.00001 -0.00001 2.77449 R8 2.62967 0.00001 0.00000 0.00001 0.00001 2.62968 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64243 0.00000 0.00000 -0.00001 -0.00001 2.64242 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R13 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R14 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R15 2.77023 -0.00001 0.00000 -0.00004 -0.00004 2.77019 R16 2.06216 0.00000 0.00000 0.00001 0.00001 2.06217 R17 2.54706 -0.00001 0.00000 -0.00002 -0.00002 2.54704 R18 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 R19 2.77450 0.00000 0.00000 -0.00001 -0.00001 2.77449 R20 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R21 2.66118 0.00001 0.00000 0.00001 0.00001 2.66119 R22 2.65830 -0.00001 0.00000 -0.00001 -0.00002 2.65829 R23 2.62973 0.00000 0.00000 -0.00001 -0.00001 2.62972 R24 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R25 2.64234 0.00000 0.00000 0.00001 0.00001 2.64235 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63689 0.00000 0.00000 0.00000 -0.00001 2.63688 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63376 0.00001 0.00000 0.00002 0.00002 2.63378 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09578 0.00000 0.00000 0.00000 -0.00001 2.09578 A2 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A3 2.09729 0.00000 0.00001 0.00000 0.00001 2.09730 A4 2.11662 0.00000 0.00000 0.00001 0.00001 2.11664 A5 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A6 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07708 A7 2.05709 0.00000 0.00000 -0.00001 -0.00001 2.05708 A8 2.07443 0.00000 -0.00001 0.00000 0.00000 2.07443 A9 2.15167 0.00000 0.00001 0.00000 0.00001 2.15168 A10 2.11034 0.00000 0.00000 0.00000 -0.00001 2.11033 A11 2.09043 0.00000 0.00000 0.00000 0.00000 2.09044 A12 2.08232 0.00000 0.00000 0.00001 0.00001 2.08233 A13 2.10196 0.00000 0.00000 0.00001 0.00001 2.10197 A14 2.08723 0.00000 -0.00001 -0.00001 -0.00001 2.08722 A15 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A16 2.08452 0.00000 0.00000 0.00000 0.00000 2.08451 A17 2.10014 0.00000 0.00000 0.00000 0.00000 2.10015 A18 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A19 2.22127 0.00000 0.00001 0.00000 0.00001 2.22127 A20 2.01052 0.00000 0.00000 0.00001 0.00000 2.01052 A21 2.05136 0.00000 0.00000 -0.00001 -0.00001 2.05135 A22 2.17009 0.00011 0.00001 0.00005 0.00005 2.17014 A23 2.08423 0.00032 0.00000 -0.00004 -0.00004 2.08420 A24 2.02049 -0.00010 -0.00001 0.00002 0.00001 2.02050 A25 2.17072 0.00010 0.00000 0.00001 0.00001 2.17073 A26 2.02034 -0.00010 -0.00002 0.00001 -0.00001 2.02033 A27 2.08386 0.00033 0.00002 0.00000 0.00002 2.08388 A28 2.22075 0.00001 0.00001 0.00005 0.00006 2.22081 A29 2.05171 -0.00001 0.00000 -0.00004 -0.00004 2.05167 A30 2.01068 -0.00001 -0.00001 -0.00001 -0.00002 2.01066 A31 2.15138 0.00001 0.00001 0.00001 0.00002 2.15139 A32 2.07476 -0.00001 -0.00001 -0.00002 -0.00003 2.07473 A33 2.05705 0.00000 0.00000 0.00001 0.00001 2.05706 A34 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A35 2.09046 0.00000 0.00001 -0.00001 0.00000 2.09046 A36 2.08225 0.00000 0.00000 0.00001 0.00001 2.08225 A37 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A38 2.08719 0.00000 0.00000 0.00001 0.00000 2.08720 A39 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A40 2.08446 0.00000 0.00000 0.00001 0.00001 2.08446 A41 2.09858 0.00000 0.00000 -0.00001 -0.00001 2.09857 A42 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A43 2.09584 0.00000 0.00000 0.00000 -0.00001 2.09583 A44 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A45 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A46 2.11660 0.00000 0.00000 -0.00001 -0.00001 2.11660 A47 2.07716 0.00000 0.00000 0.00001 0.00001 2.07718 A48 2.08941 0.00000 0.00000 0.00000 -0.00001 2.08940 D1 0.00371 0.00000 0.00000 0.00004 0.00004 0.00375 D2 3.13939 0.00000 0.00000 0.00004 0.00005 3.13944 D3 -3.13919 0.00000 0.00001 -0.00001 0.00000 -3.13919 D4 -0.00351 0.00000 0.00001 -0.00001 0.00001 -0.00350 D5 0.00365 0.00000 0.00000 -0.00007 -0.00007 0.00358 D6 3.13880 0.00000 0.00000 -0.00007 -0.00006 3.13874 D7 -3.13663 0.00000 -0.00001 -0.00002 -0.00003 -3.13666 D8 -0.00148 0.00000 -0.00001 -0.00001 -0.00002 -0.00150 D9 -0.01152 0.00000 0.00000 0.00000 0.00000 -0.01152 D10 3.12928 0.00000 0.00001 0.00002 0.00002 3.12931 D11 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D12 -0.00644 0.00000 0.00000 0.00002 0.00002 -0.00642 D13 0.01228 0.00000 0.00000 -0.00001 -0.00002 0.01226 D14 -3.11475 0.00000 -0.00002 0.00004 0.00002 -3.11473 D15 -3.12849 0.00000 -0.00001 -0.00003 -0.00004 -3.12853 D16 0.02767 0.00000 -0.00002 0.00002 0.00000 0.02766 D17 -2.96136 0.00000 -0.00010 0.00020 0.00010 -2.96126 D18 0.17044 0.00000 -0.00009 0.00013 0.00004 0.17048 D19 0.17941 0.00000 -0.00010 0.00022 0.00012 0.17953 D20 -2.97198 0.00000 -0.00008 0.00014 0.00006 -2.97192 D21 -0.00528 0.00000 0.00001 -0.00002 -0.00001 -0.00529 D22 -3.13921 0.00000 -0.00001 0.00008 0.00007 -3.13915 D23 3.12181 0.00000 0.00002 -0.00007 -0.00005 3.12177 D24 -0.01212 0.00000 0.00000 0.00003 0.00003 -0.01209 D25 -0.00287 0.00000 -0.00001 0.00006 0.00005 -0.00282 D26 -3.13803 0.00000 -0.00001 0.00006 0.00005 -3.13798 D27 3.13103 0.00000 0.00001 -0.00003 -0.00002 3.13101 D28 -0.00413 0.00000 0.00001 -0.00004 -0.00003 -0.00416 D29 3.10738 0.00140 0.00000 0.00009 0.00009 3.10747 D30 0.11056 -0.00140 -0.00004 -0.00008 -0.00011 0.11045 D31 -0.02422 0.00140 -0.00001 0.00017 0.00016 -0.02407 D32 -3.02104 -0.00140 -0.00005 0.00000 -0.00004 -3.02109 D33 1.06814 -0.00556 0.00000 0.00000 0.00000 1.06814 D34 -2.21263 -0.00282 0.00002 0.00020 0.00022 -2.21241 D35 -2.21345 -0.00282 0.00004 0.00015 0.00019 -2.21326 D36 0.78897 -0.00008 0.00006 0.00035 0.00041 0.78938 D37 3.10930 0.00140 -0.00002 0.00009 0.00007 3.10937 D38 -0.02248 0.00140 -0.00001 0.00013 0.00012 -0.02236 D39 0.11161 -0.00140 -0.00004 -0.00012 -0.00015 0.11146 D40 -3.02017 -0.00140 -0.00003 -0.00008 -0.00010 -3.02027 D41 0.18634 0.00000 -0.00009 0.00018 0.00009 0.18642 D42 -2.95552 0.00000 -0.00010 0.00027 0.00017 -2.95535 D43 -2.96487 0.00000 -0.00010 0.00014 0.00004 -2.96483 D44 0.17646 0.00000 -0.00011 0.00023 0.00012 0.17658 D45 -3.12878 0.00000 0.00000 0.00003 0.00003 -3.12875 D46 0.02814 0.00000 -0.00001 0.00011 0.00010 0.02824 D47 0.01308 0.00000 0.00000 -0.00006 -0.00006 0.01302 D48 -3.11319 0.00000 -0.00001 0.00003 0.00002 -3.11317 D49 3.12939 0.00000 0.00000 -0.00002 -0.00003 3.12936 D50 -0.00669 0.00000 0.00001 -0.00006 -0.00004 -0.00674 D51 -0.01245 0.00000 -0.00001 0.00006 0.00005 -0.01240 D52 3.13465 0.00000 0.00001 0.00002 0.00004 3.13468 D53 -0.00558 0.00000 0.00000 0.00005 0.00005 -0.00553 D54 -3.13926 0.00000 0.00000 0.00004 0.00004 -3.13922 D55 3.12076 0.00000 0.00001 -0.00004 -0.00003 3.12073 D56 -0.01292 0.00000 0.00000 -0.00004 -0.00004 -0.01296 D57 -0.00298 0.00000 0.00001 -0.00004 -0.00003 -0.00301 D58 -3.13789 0.00000 0.00001 0.00002 0.00002 -3.13786 D59 3.13067 0.00000 0.00001 -0.00003 -0.00002 3.13065 D60 -0.00424 0.00000 0.00001 0.00003 0.00004 -0.00420 D61 0.00363 0.00000 -0.00001 0.00004 0.00003 0.00365 D62 -3.13642 0.00000 -0.00001 0.00003 0.00002 -3.13640 D63 3.13853 0.00000 -0.00001 -0.00002 -0.00003 3.13850 D64 -0.00151 0.00000 -0.00001 -0.00003 -0.00004 -0.00155 D65 0.00427 0.00000 0.00001 -0.00005 -0.00004 0.00423 D66 3.14031 0.00000 0.00000 -0.00002 -0.00002 3.14029 D67 -3.13887 0.00000 0.00001 -0.00004 -0.00003 -3.13890 D68 -0.00282 0.00000 0.00000 -0.00001 -0.00001 -0.00283 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-2.959689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4067 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4083 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4682 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3479 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4659 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0913 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3478 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0913 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4682 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4082 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4067 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0795 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7546 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1658 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2736 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.717 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0086 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8624 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8559 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2817 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9134 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.773 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3083 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4332 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5898 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9756 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.434 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3294 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2356 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2692 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.194 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5345 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3367 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.4178 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7658 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3728 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7568 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3965 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.2399 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5546 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.2034 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2648 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8749 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8603 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9158 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7746 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3039 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4338 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5874 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9773 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4306 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2397 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3286 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0827 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1669 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7503 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2724 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0126 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7143 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2127 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8739 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8621 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.2009 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2092 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8402 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7156 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0847 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6602 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.2948 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6762 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3688 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7035 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.462 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.2494 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.5851 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -169.6733 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 9.7657 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 10.2792 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -170.2819 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3026 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8637 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.8666 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.6944 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1645 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7958 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.3948 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2365 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.0395 -DE/DX = 0.0014 ! ! D30 D(3,10,11,27) 6.3344 -DE/DX = -0.0014 ! ! D31 D(28,10,11,12) -1.3879 -DE/DX = 0.0014 ! ! D32 D(28,10,11,27) -173.0931 -DE/DX = -0.0014 ! ! D33 D(10,11,12,13) 61.2001 -DE/DX = -0.0056 ! ! D34 D(10,11,12,26) -126.7742 -DE/DX = -0.0028 ! ! D35 D(27,11,12,13) -126.8211 -DE/DX = -0.0028 ! ! D36 D(27,11,12,26) 45.2046 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 178.1497 -DE/DX = 0.0014 ! ! D38 D(11,12,13,25) -1.2881 -DE/DX = 0.0014 ! ! D39 D(26,12,13,14) 6.3949 -DE/DX = -0.0014 ! ! D40 D(26,12,13,25) -173.0429 -DE/DX = -0.0014 ! ! D41 D(12,13,14,15) 10.6764 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -169.3388 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -169.8745 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 10.1103 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.2659 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.6125 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7491 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.3725 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3008 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3835 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.7135 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6021 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3195 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8661 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8062 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7404 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1705 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7877 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.3743 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2428 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.2078 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7033 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8247 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0865 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2446 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9268 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8439 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01512629 RMS(Int)= 0.00369111 Iteration 2 RMS(Cart)= 0.00012850 RMS(Int)= 0.00369071 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369071 Iteration 1 RMS(Cart)= 0.00771831 RMS(Int)= 0.00187090 Iteration 2 RMS(Cart)= 0.00392514 RMS(Int)= 0.00209144 Iteration 3 RMS(Cart)= 0.00199191 RMS(Int)= 0.00234204 Iteration 4 RMS(Cart)= 0.00100976 RMS(Int)= 0.00249389 Iteration 5 RMS(Cart)= 0.00051159 RMS(Int)= 0.00257593 Iteration 6 RMS(Cart)= 0.00025912 RMS(Int)= 0.00261865 Iteration 7 RMS(Cart)= 0.00013123 RMS(Int)= 0.00264057 Iteration 8 RMS(Cart)= 0.00006645 RMS(Int)= 0.00265174 Iteration 9 RMS(Cart)= 0.00003365 RMS(Int)= 0.00265741 Iteration 10 RMS(Cart)= 0.00001704 RMS(Int)= 0.00266029 Iteration 11 RMS(Cart)= 0.00000863 RMS(Int)= 0.00266174 Iteration 12 RMS(Cart)= 0.00000437 RMS(Int)= 0.00266248 Iteration 13 RMS(Cart)= 0.00000221 RMS(Int)= 0.00266286 Iteration 14 RMS(Cart)= 0.00000112 RMS(Int)= 0.00266305 Iteration 15 RMS(Cart)= 0.00000057 RMS(Int)= 0.00266314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304188 0.806001 -0.066159 2 6 0 0.308118 0.907994 1.323835 3 6 0 1.215261 0.171906 2.107532 4 6 0 2.113750 -0.685515 1.443603 5 6 0 2.111406 -0.787501 0.055777 6 6 0 1.208177 -0.041475 -0.707749 7 1 0 1.206909 -0.126127 -1.791052 8 1 0 2.812838 -1.457870 -0.434317 9 1 0 2.810734 -1.287334 2.019836 10 6 0 1.183196 0.331754 3.566652 11 6 0 2.082575 -0.129685 4.458270 12 6 0 2.017081 0.119911 5.901314 13 6 0 1.037808 -0.336133 6.707397 14 6 0 0.937275 -0.173389 8.163082 15 6 0 1.770040 0.687788 8.903405 16 6 0 1.641998 0.792941 10.285100 17 6 0 0.675002 0.046613 10.965655 18 6 0 -0.165644 -0.804224 10.246958 19 6 0 -0.035927 -0.909284 8.863250 20 1 0 -0.693606 -1.575296 8.309106 21 1 0 -0.924651 -1.386238 10.763255 22 1 0 0.575482 0.133774 12.044179 23 1 0 2.294759 1.466155 10.834902 24 1 0 2.514434 1.290672 8.390984 25 1 0 0.225781 -0.897900 6.246056 26 1 0 2.905251 0.571405 6.346558 27 1 0 3.005556 -0.585252 4.095769 28 1 0 0.334869 0.896462 3.952963 29 1 0 -0.397816 1.571977 1.817752 30 1 0 -0.406167 1.387872 -0.647713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393736 0.000000 3 C 2.440709 1.406739 0.000000 4 C 2.788999 2.411207 1.408281 0.000000 5 C 2.412499 2.781100 2.435823 1.391571 0.000000 6 C 1.395368 2.416388 2.823365 2.421397 1.398337 7 H 2.158478 3.402904 3.909968 3.405623 2.160164 8 H 3.399114 3.868078 3.416053 2.147520 1.087011 9 H 3.875074 3.401025 2.163933 1.086286 2.143926 10 C 3.767609 2.475489 1.468200 2.531423 3.800072 11 C 4.950619 3.748354 2.523720 3.065638 4.451460 12 C 6.246235 4.949236 3.877937 4.530920 5.916299 13 C 6.908236 5.573422 4.631236 5.383980 6.752806 14 C 8.311462 6.952735 6.071753 6.840889 8.214871 15 C 9.089321 7.722408 6.837968 7.592940 8.976276 16 C 10.437359 9.060725 8.212211 8.976661 10.361331 17 C 11.064135 9.687170 8.875467 9.657923 11.035599 18 C 10.448633 9.098256 8.313241 9.094437 10.442481 19 C 9.099023 7.762966 6.955154 7.728023 9.066281 20 H 8.764201 7.480922 6.719822 7.470481 8.752494 21 H 11.117201 9.792133 9.051440 9.827451 11.145681 22 H 12.132014 10.751590 9.957295 10.742891 12.121452 23 H 11.100960 9.732353 8.888610 9.636335 11.013725 24 H 8.754619 7.413425 6.513161 7.234084 8.599821 25 H 6.538615 5.243691 4.387589 5.164599 6.472042 26 H 6.924124 5.664463 4.580940 5.123016 6.484654 27 H 5.153117 4.146031 2.780563 2.799885 4.142698 28 H 4.020257 2.629289 2.169260 3.458895 4.602159 29 H 2.151430 1.087737 2.155502 3.397679 3.868836 30 H 1.086914 2.151160 3.420377 3.875889 3.400781 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157747 2.488629 0.000000 9 H 3.400010 4.294592 2.460072 0.000000 10 C 4.290738 5.377287 4.676135 2.768206 0.000000 11 C 5.240239 6.310375 5.121989 2.795770 1.347884 12 C 6.660336 7.738825 6.577450 4.204295 2.488149 13 C 7.422953 8.502725 7.443998 5.101106 3.214263 14 C 8.875947 9.957898 8.892857 6.518451 4.630639 15 C 9.655143 10.740158 9.637652 7.236552 5.380713 16 C 11.033004 12.118887 11.015576 8.602795 6.749869 17 C 11.685906 12.768960 11.695861 9.293463 7.421914 18 C 11.066832 12.134966 11.108026 8.762292 6.909146 19 C 9.690454 10.755098 9.739669 7.421504 5.574979 20 H 9.342005 10.379077 9.421061 7.205432 5.445190 21 H 11.744840 12.796173 11.805065 9.508431 7.693218 22 H 12.768817 13.852071 12.777009 10.368383 8.501587 23 H 11.691296 12.772373 11.653911 9.249505 7.439751 24 H 9.288050 10.362954 9.248215 6.879349 5.095675 25 H 7.074883 8.133471 7.185667 4.969364 3.099661 26 H 7.281410 8.342159 7.078614 4.710029 3.278838 27 H 5.157523 6.172567 4.617389 2.200085 2.107571 28 H 4.833697 5.899140 5.561603 3.825684 1.089858 29 H 3.400088 4.299090 4.955814 4.302476 2.663908 30 H 2.157022 2.490267 4.301833 4.961955 4.626266 11 12 13 14 15 11 C 0.000000 12 C 1.465934 0.000000 13 C 2.488519 1.347858 0.000000 14 C 3.878048 2.523411 1.468200 0.000000 15 C 4.530470 3.065300 2.531211 1.408262 0.000000 16 C 5.915851 4.450981 3.799975 2.435855 1.391594 17 C 6.660210 5.239666 4.290791 2.823403 2.421381 18 C 6.246471 4.950044 3.767745 2.440681 2.788926 19 C 4.949714 3.747953 2.475704 1.406733 2.411175 20 H 4.962450 4.002376 2.664356 2.155560 3.397689 21 H 7.097546 5.878838 4.626440 3.420331 3.875820 22 H 7.738653 6.309770 5.377342 3.910007 3.405637 23 H 6.576714 5.121501 4.675946 3.416064 2.147526 24 H 4.203588 2.795800 2.767921 2.163988 1.086355 25 H 2.689613 2.088909 1.089865 2.169361 3.458416 26 H 2.175765 1.091300 2.107408 2.779821 2.799949 27 H 1.091257 2.175852 3.279434 4.581534 5.124499 28 H 2.088729 2.688668 3.098438 4.385496 5.158501 29 H 4.002541 4.961421 5.441555 6.715056 7.462430 30 H 5.879446 7.097155 7.691222 9.048341 9.820888 16 17 18 19 20 16 C 0.000000 17 C 1.398300 0.000000 18 C 2.412460 1.395398 0.000000 19 C 2.781126 2.416457 1.393740 0.000000 20 H 3.868869 3.400137 2.151410 1.087745 0.000000 21 H 3.400756 2.157062 1.086919 2.151124 2.472240 22 H 2.160166 1.086608 2.158498 3.402955 4.299102 23 H 1.087013 2.157732 3.399101 3.868103 4.955845 24 H 2.143957 3.400018 3.875055 3.401056 4.302557 25 H 4.602009 4.834099 4.021095 2.630271 2.358032 26 H 4.142100 5.156110 5.151298 4.144479 4.627277 27 H 6.485871 7.281900 6.923986 5.664317 5.693522 28 H 6.466472 7.072183 6.538900 5.244914 5.113055 29 H 8.744353 9.336048 8.760807 7.478413 7.220145 30 H 11.138910 11.740452 11.115619 9.791446 9.438622 21 22 23 24 25 21 H 0.000000 22 H 2.490301 0.000000 23 H 4.301846 2.488675 0.000000 24 H 4.961937 4.294622 2.460038 0.000000 25 H 4.686902 5.899565 5.561199 3.824722 0.000000 26 H 6.165040 6.171080 4.617197 2.202217 3.057534 27 H 7.780969 8.342630 7.080213 4.712660 3.528262 28 H 7.292268 8.130644 7.178218 4.960034 2.913745 29 H 9.436663 10.372827 9.411172 7.194978 5.108723 30 H 11.754773 12.791424 11.796253 9.499337 7.290279 26 27 28 29 30 26 H 0.000000 27 H 2.532581 0.000000 28 H 3.527297 3.057521 0.000000 29 H 5.693986 4.628816 2.356326 0.000000 30 H 7.781512 6.167146 4.685813 2.472344 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3569386 0.1480091 0.1460103 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.0150575965 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001650 0.002762 -0.000070 Rot= 1.000000 -0.000143 0.000000 -0.000005 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106413219 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029219 -0.000007110 -0.000022084 2 6 0.000026758 -0.000032321 0.000050251 3 6 -0.000045040 -0.000108563 -0.000149478 4 6 -0.000020327 0.000042117 0.000035116 5 6 -0.000008192 0.000016698 -0.000031613 6 6 -0.000016998 0.000015405 0.000019798 7 1 -0.000003307 -0.000005046 0.000002427 8 1 -0.000007746 0.000006703 0.000002041 9 1 -0.000016739 -0.000008172 0.000000586 10 6 -0.003093484 -0.004798967 0.000881058 11 6 0.003478841 0.011634520 -0.002618766 12 6 0.003167707 -0.011657859 0.002924845 13 6 -0.002957524 0.004821869 -0.001154950 14 6 -0.000071510 0.000090899 0.000135043 15 6 -0.000031769 -0.000042102 -0.000040205 16 6 -0.000021438 -0.000019207 0.000025993 17 6 0.000008286 0.000006700 -0.000011689 18 6 0.000037021 0.000000741 0.000029284 19 6 0.000043871 0.000031696 -0.000052654 20 1 0.000000506 0.000013593 0.000005387 21 1 0.000012587 0.000009249 -0.000008183 22 1 0.000000280 0.000005020 -0.000003470 23 1 -0.000007182 -0.000003751 -0.000005579 24 1 -0.000009864 0.000011308 0.000006618 25 1 -0.000128990 0.000171406 -0.000001754 26 1 -0.000110658 0.000790322 -0.000323206 27 1 -0.000143367 -0.000783454 0.000307430 28 1 -0.000116951 -0.000176319 -0.000008401 29 1 -0.000002262 -0.000015297 -0.000001430 30 1 0.000008273 -0.000010078 0.000007585 ------------------------------------------------------------------- Cartesian Forces: Max 0.011657859 RMS 0.002047167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006443322 RMS 0.000764703 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00218 0.01252 0.01793 0.01895 Eigenvalues --- 0.02010 0.02042 0.02055 0.02061 0.02085 Eigenvalues --- 0.02097 0.02111 0.02128 0.02133 0.02153 Eigenvalues --- 0.02160 0.02166 0.02195 0.02208 0.02273 Eigenvalues --- 0.02362 0.02388 0.02610 0.02708 0.02827 Eigenvalues --- 0.02918 0.12625 0.14248 0.14981 0.15581 Eigenvalues --- 0.15827 0.15945 0.15978 0.15998 0.16001 Eigenvalues --- 0.16004 0.16017 0.16030 0.16078 0.16140 Eigenvalues --- 0.17996 0.20474 0.21443 0.21821 0.21943 Eigenvalues --- 0.22048 0.22291 0.22519 0.23038 0.23878 Eigenvalues --- 0.26138 0.27204 0.34294 0.34804 0.34881 Eigenvalues --- 0.35018 0.35072 0.35074 0.35102 0.35163 Eigenvalues --- 0.35168 0.35177 0.35185 0.35221 0.35230 Eigenvalues --- 0.35379 0.35591 0.37048 0.39421 0.41151 Eigenvalues --- 0.41433 0.42014 0.42183 0.43753 0.44634 Eigenvalues --- 0.45257 0.45377 0.45777 0.46422 0.47114 Eigenvalues --- 0.47581 0.55604 0.562121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.97763670D-05 EMin= 1.99213796D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00812038 RMS(Int)= 0.00006267 Iteration 2 RMS(Cart)= 0.00021053 RMS(Int)= 0.00002030 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002030 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000239 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000254 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 0.00000 0.00000 0.00011 0.00011 2.63389 R2 2.63686 -0.00005 0.00000 -0.00016 -0.00016 2.63670 R3 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R4 2.65835 -0.00007 0.00000 -0.00023 -0.00023 2.65812 R5 2.05552 -0.00001 0.00000 -0.00003 -0.00003 2.05549 R6 2.66126 -0.00005 0.00000 -0.00033 -0.00033 2.66093 R7 2.77450 0.00010 0.00000 0.00078 0.00078 2.77527 R8 2.62969 0.00002 0.00000 0.00019 0.00019 2.62988 R9 2.05278 -0.00001 0.00000 -0.00003 -0.00003 2.05275 R10 2.64247 -0.00002 0.00000 -0.00014 -0.00014 2.64233 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05339 0.00000 0.00000 0.00004 0.00004 2.05343 R13 2.54713 -0.00009 0.00000 -0.00126 -0.00126 2.54587 R14 2.05953 0.00000 0.00000 -0.00002 -0.00002 2.05952 R15 2.77021 0.00052 0.00000 0.00309 0.00309 2.77331 R16 2.06218 0.00010 0.00000 0.00044 0.00044 2.06261 R17 2.54708 -0.00008 0.00000 -0.00142 -0.00142 2.54566 R18 2.06226 0.00010 0.00000 0.00048 0.00048 2.06274 R19 2.77450 0.00009 0.00000 0.00084 0.00084 2.77534 R20 2.05955 0.00001 0.00000 0.00002 0.00002 2.05956 R21 2.66123 -0.00005 0.00000 -0.00020 -0.00020 2.66103 R22 2.65834 -0.00007 0.00000 -0.00047 -0.00047 2.65787 R23 2.62973 0.00001 0.00000 0.00000 0.00000 2.62974 R24 2.05291 0.00000 0.00000 -0.00003 -0.00003 2.05288 R25 2.64240 -0.00005 0.00000 -0.00006 -0.00006 2.64234 R26 2.05416 -0.00001 0.00000 -0.00001 -0.00001 2.05415 R27 2.63692 -0.00003 0.00000 -0.00017 -0.00017 2.63675 R28 2.05339 0.00000 0.00000 0.00002 0.00002 2.05341 R29 2.63379 0.00001 0.00000 0.00027 0.00027 2.63406 R30 2.05398 -0.00002 0.00000 -0.00008 -0.00008 2.05390 R31 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 A1 2.09576 0.00000 0.00000 -0.00010 -0.00010 2.09566 A2 2.09011 0.00000 0.00000 -0.00004 -0.00004 2.09007 A3 2.09732 0.00000 0.00000 0.00014 0.00014 2.09745 A4 2.11663 0.00001 0.00000 0.00016 0.00016 2.11679 A5 2.08944 0.00000 0.00000 -0.00012 -0.00012 2.08931 A6 2.07710 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A7 2.05710 0.00001 0.00000 0.00000 0.00000 2.05710 A8 2.07442 -0.00004 0.00000 -0.00051 -0.00051 2.07391 A9 2.15167 0.00004 0.00000 0.00051 0.00051 2.15217 A10 2.11032 -0.00001 0.00000 -0.00011 -0.00011 2.11020 A11 2.09045 0.00000 0.00000 0.00021 0.00021 2.09066 A12 2.08233 0.00001 0.00000 -0.00009 -0.00009 2.08224 A13 2.10197 0.00000 0.00000 0.00016 0.00016 2.10212 A14 2.08721 0.00000 0.00000 -0.00016 -0.00016 2.08705 A15 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A16 2.08453 -0.00001 0.00000 -0.00009 -0.00009 2.08443 A17 2.10013 0.00001 0.00000 0.00009 0.00009 2.10022 A18 2.09851 0.00000 0.00000 0.00001 0.00001 2.09851 A19 2.22126 0.00001 0.00000 0.00061 0.00061 2.22188 A20 2.01051 -0.00003 0.00000 -0.00043 -0.00043 2.01008 A21 2.05137 0.00002 0.00000 -0.00017 -0.00017 2.05120 A22 2.16889 0.00033 0.00000 0.00122 0.00113 2.17002 A23 2.08006 0.00068 0.00000 0.00385 0.00376 2.08382 A24 2.02180 -0.00050 0.00000 -0.00138 -0.00147 2.02033 A25 2.16949 0.00037 0.00000 0.00119 0.00109 2.17058 A26 2.02162 -0.00053 0.00000 -0.00175 -0.00185 2.01977 A27 2.07978 0.00066 0.00000 0.00435 0.00426 2.08404 A28 2.22081 -0.00003 0.00000 0.00081 0.00081 2.22161 A29 2.05169 0.00005 0.00000 -0.00028 -0.00028 2.05141 A30 2.01065 -0.00002 0.00000 -0.00050 -0.00051 2.01015 A31 2.15138 0.00000 0.00000 0.00039 0.00039 2.15177 A32 2.07472 0.00000 0.00000 -0.00049 -0.00049 2.07423 A33 2.05708 -0.00001 0.00000 0.00010 0.00010 2.05719 A34 2.11036 0.00001 0.00000 -0.00004 -0.00004 2.11032 A35 2.09048 0.00000 0.00000 0.00025 0.00025 2.09073 A36 2.08225 -0.00001 0.00000 -0.00022 -0.00022 2.08203 A37 2.10196 0.00000 0.00000 0.00004 0.00004 2.10200 A38 2.08718 0.00000 0.00000 -0.00005 -0.00005 2.08713 A39 2.09402 0.00000 0.00000 0.00002 0.00002 2.09403 A40 2.08448 -0.00002 0.00000 -0.00006 -0.00006 2.08442 A41 2.09856 0.00001 0.00000 -0.00006 -0.00006 2.09850 A42 2.10012 0.00001 0.00000 0.00012 0.00012 2.10024 A43 2.09582 0.00001 0.00000 -0.00003 -0.00003 2.09579 A44 2.09733 0.00000 0.00000 0.00011 0.00011 2.09744 A45 2.09004 -0.00001 0.00000 -0.00008 -0.00008 2.08996 A46 2.11659 0.00000 0.00000 0.00000 0.00000 2.11659 A47 2.07719 0.00000 0.00000 0.00018 0.00018 2.07737 A48 2.08939 0.00000 0.00000 -0.00018 -0.00018 2.08921 D1 0.00375 0.00001 0.00000 0.00026 0.00026 0.00401 D2 3.13944 0.00000 0.00000 0.00053 0.00053 3.13997 D3 -3.13919 0.00000 0.00000 -0.00007 -0.00007 -3.13926 D4 -0.00350 0.00000 0.00000 0.00021 0.00021 -0.00329 D5 0.00358 0.00000 0.00000 -0.00070 -0.00070 0.00289 D6 3.13874 0.00000 0.00000 -0.00047 -0.00047 3.13826 D7 -3.13666 0.00000 0.00000 -0.00037 -0.00037 -3.13703 D8 -0.00150 0.00000 0.00000 -0.00015 -0.00015 -0.00165 D9 -0.01152 -0.00001 0.00000 0.00041 0.00041 -0.01111 D10 3.12931 -0.00002 0.00000 0.00023 0.00023 3.12954 D11 3.13594 0.00000 0.00000 0.00014 0.00014 3.13608 D12 -0.00642 -0.00001 0.00000 -0.00005 -0.00004 -0.00646 D13 0.01226 0.00000 0.00000 -0.00066 -0.00066 0.01160 D14 -3.11473 0.00001 0.00000 -0.00086 -0.00086 -3.11558 D15 -3.12853 0.00002 0.00000 -0.00046 -0.00046 -3.12900 D16 0.02766 0.00002 0.00000 -0.00066 -0.00066 0.02700 D17 -2.96126 -0.00005 0.00000 -0.00566 -0.00566 -2.96692 D18 0.17048 0.00007 0.00000 -0.00361 -0.00361 0.16687 D19 0.17953 -0.00007 0.00000 -0.00586 -0.00586 0.17367 D20 -2.97192 0.00006 0.00000 -0.00381 -0.00381 -2.97573 D21 -0.00529 0.00000 0.00000 0.00023 0.00023 -0.00506 D22 -3.13915 0.00000 0.00000 0.00050 0.00050 -3.13864 D23 3.12177 0.00000 0.00000 0.00043 0.00043 3.12219 D24 -0.01209 0.00000 0.00000 0.00070 0.00070 -0.01138 D25 -0.00282 0.00000 0.00000 0.00046 0.00046 -0.00236 D26 -3.13798 0.00000 0.00000 0.00024 0.00024 -3.13774 D27 3.13100 0.00000 0.00000 0.00018 0.00018 3.13118 D28 -0.00416 0.00000 0.00000 -0.00004 -0.00004 -0.00420 D29 3.09170 0.00176 0.00000 0.00923 0.00926 3.10096 D30 0.12621 -0.00176 0.00000 -0.01658 -0.01661 0.10959 D31 -0.03983 0.00163 0.00000 0.00713 0.00716 -0.03267 D32 -3.00533 -0.00189 0.00000 -0.01868 -0.01871 -3.02403 D33 1.13097 -0.00644 0.00000 0.00000 0.00000 1.13097 D34 -2.18055 -0.00290 0.00000 0.02640 0.02638 -2.15417 D35 -2.18140 -0.00292 0.00000 0.02550 0.02549 -2.15591 D36 0.79026 0.00062 0.00000 0.05191 0.05187 0.84214 D37 3.09361 0.00180 0.00000 0.01040 0.01044 3.10404 D38 -0.03812 0.00165 0.00000 0.00755 0.00758 -0.03055 D39 0.12722 -0.00175 0.00000 -0.01626 -0.01629 0.11094 D40 -3.00451 -0.00189 0.00000 -0.01911 -0.01914 -3.02365 D41 0.18642 -0.00007 0.00000 -0.00509 -0.00509 0.18133 D42 -2.95535 -0.00006 0.00000 -0.00451 -0.00451 -2.95986 D43 -2.96483 0.00008 0.00000 -0.00229 -0.00229 -2.96712 D44 0.17658 0.00008 0.00000 -0.00171 -0.00171 0.17487 D45 -3.12875 0.00001 0.00000 -0.00034 -0.00034 -3.12910 D46 0.02824 0.00001 0.00000 -0.00016 -0.00016 0.02809 D47 0.01302 0.00000 0.00000 -0.00092 -0.00092 0.01210 D48 -3.11317 0.00001 0.00000 -0.00073 -0.00073 -3.11390 D49 3.12936 -0.00001 0.00000 0.00020 0.00020 3.12957 D50 -0.00674 -0.00001 0.00000 -0.00020 -0.00020 -0.00693 D51 -0.01240 -0.00001 0.00000 0.00075 0.00075 -0.01165 D52 3.13468 -0.00001 0.00000 0.00035 0.00035 3.13504 D53 -0.00553 0.00000 0.00000 0.00067 0.00067 -0.00486 D54 -3.13922 0.00000 0.00000 0.00031 0.00031 -3.13892 D55 3.12073 0.00000 0.00000 0.00049 0.00049 3.12122 D56 -0.01296 0.00000 0.00000 0.00012 0.00012 -0.01284 D57 -0.00301 0.00000 0.00000 -0.00023 -0.00023 -0.00323 D58 -3.13786 0.00000 0.00000 0.00015 0.00015 -3.13772 D59 3.13065 0.00000 0.00000 0.00014 0.00014 3.13079 D60 -0.00420 0.00000 0.00000 0.00051 0.00051 -0.00369 D61 0.00365 0.00000 0.00000 0.00006 0.00006 0.00372 D62 -3.13640 0.00000 0.00000 0.00008 0.00008 -3.13632 D63 3.13850 -0.00001 0.00000 -0.00031 -0.00031 3.13819 D64 -0.00155 0.00000 0.00000 -0.00030 -0.00030 -0.00185 D65 0.00423 0.00001 0.00000 -0.00034 -0.00034 0.00389 D66 3.14029 0.00001 0.00000 0.00007 0.00007 3.14036 D67 -3.13890 0.00000 0.00000 -0.00035 -0.00035 -3.13925 D68 -0.00283 0.00000 0.00000 0.00005 0.00005 -0.00278 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.036824 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-4.048485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300158 0.806411 -0.063081 2 6 0 0.309947 0.910524 1.326787 3 6 0 1.219422 0.174869 2.107962 4 6 0 2.114609 -0.684041 1.441874 5 6 0 2.106263 -0.788398 0.054144 6 6 0 1.200424 -0.043175 -0.706931 7 1 0 1.194443 -0.129947 -1.790073 8 1 0 2.805010 -1.460319 -0.437620 9 1 0 2.813933 -1.285095 2.016036 10 6 0 1.192624 0.337440 3.567301 11 6 0 2.090706 -0.127730 4.457279 12 6 0 2.025436 0.115290 5.903116 13 6 0 1.047275 -0.343278 6.707861 14 6 0 0.941137 -0.176732 8.163168 15 6 0 1.770208 0.686754 8.904746 16 6 0 1.636198 0.795353 10.285611 17 6 0 0.667288 0.049646 10.964051 18 6 0 -0.169381 -0.803833 10.244025 19 6 0 -0.033746 -0.912156 8.860993 20 1 0 -0.688490 -1.580239 8.305911 21 1 0 -0.929911 -1.385415 10.758477 22 1 0 0.563093 0.139671 12.041907 23 1 0 2.286055 1.470564 10.836395 24 1 0 2.516388 1.288966 8.394173 25 1 0 0.238289 -0.908803 6.245750 26 1 0 2.904918 0.587925 6.344276 27 1 0 3.004048 -0.604738 4.097257 28 1 0 0.347862 0.906623 3.954832 29 1 0 -0.393481 1.575803 1.822495 30 1 0 -0.412046 1.388059 -0.642522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393796 0.000000 3 C 2.440762 1.406616 0.000000 4 C 2.789009 2.410951 1.408105 0.000000 5 C 2.412296 2.780774 2.435680 1.391673 0.000000 6 C 1.395284 2.416298 2.823389 2.421530 1.398262 7 H 2.158474 3.402899 3.910014 3.405761 2.160117 8 H 3.398915 3.867733 3.415833 2.147501 1.086994 9 H 3.875073 3.400845 2.163888 1.086269 2.143951 10 C 3.767772 2.475368 1.468611 2.531980 3.800595 11 C 4.950993 3.748206 2.523884 3.066385 4.452451 12 C 6.248980 4.951575 3.880258 4.533163 5.918924 13 C 6.908373 5.574193 4.632189 5.383859 6.752150 14 C 8.309548 6.951016 6.071785 6.841797 8.215103 15 C 9.088305 7.720616 6.838250 7.595535 8.978985 16 C 10.434584 9.057192 8.211738 8.979374 10.363983 17 C 11.059165 9.682234 8.874167 9.659445 11.036260 18 C 10.442691 9.093180 8.311567 9.094439 10.440904 19 C 9.094178 7.759159 6.953810 7.727276 9.063970 20 H 8.758628 7.477229 6.718266 7.468302 8.748104 21 H 11.109604 9.785978 9.049062 9.826500 11.142599 22 H 12.126187 10.745794 9.955665 10.744599 12.122258 23 H 11.098805 9.728890 8.888311 9.639955 11.017811 24 H 8.756123 7.413471 6.514582 7.238000 8.604634 25 H 6.538129 5.245120 4.388422 5.162200 6.468369 26 H 6.920024 5.658016 4.577976 5.126015 6.488287 27 H 5.158563 4.150867 2.783877 2.801508 4.145661 28 H 4.019446 2.628322 2.169334 3.459273 4.602221 29 H 2.151395 1.087720 2.155357 3.397394 3.868492 30 H 1.086877 2.151160 3.420334 3.875860 3.400616 6 7 8 9 10 6 C 0.000000 7 H 1.086629 0.000000 8 H 2.157665 2.488562 0.000000 9 H 3.400047 4.294598 2.459921 0.000000 10 C 4.291152 5.377724 4.676657 2.769059 0.000000 11 C 5.241070 6.311315 5.123091 2.796823 1.347217 12 C 6.663218 7.741825 6.579910 4.206209 2.489771 13 C 7.422442 8.501884 7.442802 5.101109 3.216771 14 C 8.874892 9.956573 8.893547 6.520971 4.631372 15 C 9.656178 10.741399 9.641605 7.240986 5.379957 16 C 11.033086 12.119136 11.020066 8.608205 6.748490 17 C 11.683521 12.766276 11.698203 9.298204 7.420964 18 C 11.062477 12.129866 11.107454 8.765363 6.909139 19 C 9.686252 10.750140 9.737722 7.423059 5.575719 20 H 9.336053 10.371966 9.416383 7.205318 5.447064 21 H 11.738633 12.788869 11.802874 9.510873 7.693269 22 H 12.766068 13.849006 12.779858 10.373733 8.500256 23 H 11.692663 12.774229 11.660309 9.255865 7.437693 24 H 9.291741 10.367242 9.254320 6.884400 5.094747 25 H 7.072113 8.129901 7.180505 4.966489 3.104507 26 H 7.281696 8.343182 7.085153 4.717005 3.272045 27 H 5.162231 6.177438 4.619171 2.197842 2.109457 28 H 4.833323 5.898738 5.561801 3.826757 1.089850 29 H 3.399944 4.299039 4.955452 4.302290 2.663385 30 H 2.156998 2.490386 4.301707 4.961917 4.626162 11 12 13 14 15 11 C 0.000000 12 C 1.467571 0.000000 13 C 2.490045 1.347107 0.000000 14 C 3.880402 2.523651 1.468646 0.000000 15 C 4.532777 3.066186 2.531779 1.408157 0.000000 16 C 5.918455 4.451994 3.800475 2.435739 1.391596 17 C 6.663007 5.240414 4.291146 2.823329 2.421379 18 C 6.249123 4.950303 3.767867 2.440589 2.788821 19 C 4.951901 3.747654 2.475522 1.406487 2.410950 20 H 4.964442 4.001704 2.663967 2.155433 3.397507 21 H 7.100070 5.878836 4.626317 3.420141 3.875674 22 H 7.741556 6.310609 5.377706 3.909942 3.405614 23 H 6.579197 5.122688 4.676472 3.415924 2.147492 24 H 4.205636 2.797126 2.768784 2.164036 1.086337 25 H 2.690753 2.088075 1.089873 2.169427 3.458734 26 H 2.176203 1.091556 2.109543 2.783794 2.802382 27 H 1.091488 2.176522 3.273007 4.579348 5.128574 28 H 2.088024 2.690033 3.103321 4.385855 5.154907 29 H 4.001911 4.963439 5.442926 6.712429 7.458568 30 H 5.879571 7.099764 7.691246 9.045432 9.818574 16 17 18 19 20 16 C 0.000000 17 C 1.398266 0.000000 18 C 2.412311 1.395306 0.000000 19 C 2.780978 2.416478 1.393882 0.000000 20 H 3.868698 3.400054 2.151410 1.087722 0.000000 21 H 3.400628 2.157014 1.086878 2.151169 2.472108 22 H 2.160104 1.086616 2.158494 3.403053 4.299094 23 H 1.087008 2.157710 3.398964 3.867951 4.955670 24 H 2.143810 3.399905 3.874934 3.400889 4.302484 25 H 4.602041 4.833739 4.020376 2.629356 2.356695 26 H 4.145697 5.161304 5.157165 4.149682 4.632660 27 H 6.490531 7.282962 6.920481 5.658258 5.683240 28 H 6.461498 7.068634 6.538130 5.246332 5.117656 29 H 8.738022 9.328581 8.754145 7.473941 7.216808 30 H 11.134213 11.733237 11.107663 9.785239 9.431950 21 22 23 24 25 21 H 0.000000 22 H 2.490410 0.000000 23 H 4.301759 2.488601 0.000000 24 H 4.961776 4.294439 2.459772 0.000000 25 H 4.685782 5.899172 5.561363 3.825657 0.000000 26 H 6.171318 6.176413 4.619651 2.201021 3.059545 27 H 7.775432 8.344452 7.087904 4.720955 3.515381 28 H 7.292169 8.126212 7.171508 4.955446 2.925078 29 H 9.429121 10.364067 9.404328 7.192813 5.112492 30 H 11.744919 12.782962 11.792035 9.499863 7.290185 26 27 28 29 30 26 H 0.000000 27 H 2.545853 0.000000 28 H 3.514192 3.059383 0.000000 29 H 5.683471 4.633843 2.354623 0.000000 30 H 7.775462 6.173041 4.684539 2.472226 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3497888 0.1480414 0.1460458 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.9693534647 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001316 0.001108 0.000064 Rot= 1.000000 -0.000059 0.000005 0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106453922 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013261 -0.000026701 0.000044797 2 6 -0.000003083 0.000006058 -0.000006140 3 6 -0.000015591 0.000015222 -0.000048744 4 6 -0.000015239 0.000004561 -0.000057177 5 6 0.000017141 -0.000070017 0.000060562 6 6 -0.000002951 0.000034618 -0.000023475 7 1 0.000006254 0.000008225 0.000015776 8 1 0.000009775 0.000010219 -0.000008611 9 1 0.000008951 -0.000000052 -0.000003317 10 6 -0.003053562 -0.004593684 0.000748746 11 6 0.003137415 0.009426033 -0.001671734 12 6 0.002979101 -0.009402608 0.001862797 13 6 -0.003022041 0.004631835 -0.000964231 14 6 0.000100576 -0.000033521 -0.000012632 15 6 -0.000057613 0.000019245 -0.000030681 16 6 0.000020941 -0.000012577 0.000010498 17 6 -0.000017809 0.000045575 0.000013163 18 6 0.000028162 -0.000017626 -0.000062253 19 6 -0.000052728 0.000015701 0.000115046 20 1 0.000002451 0.000002186 -0.000010413 21 1 -0.000001596 -0.000006995 0.000010885 22 1 0.000005737 -0.000015059 -0.000005606 23 1 -0.000003997 -0.000003768 -0.000001808 24 1 0.000009031 -0.000007653 -0.000007348 25 1 -0.000015330 -0.000004239 0.000018327 26 1 -0.000018209 0.000009676 -0.000021673 27 1 -0.000003431 -0.000024396 0.000054888 28 1 -0.000019301 -0.000014137 -0.000013223 29 1 -0.000000794 0.000005388 0.000002580 30 1 -0.000008998 -0.000001509 -0.000009001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009426033 RMS 0.001715334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005788855 RMS 0.000680669 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.07D-05 DEPred=-4.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 9.4145D-01 2.2873D-01 Trust test= 1.01D+00 RLast= 7.62D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00218 0.01243 0.01794 0.01894 Eigenvalues --- 0.02009 0.02038 0.02056 0.02061 0.02084 Eigenvalues --- 0.02097 0.02110 0.02128 0.02132 0.02152 Eigenvalues --- 0.02159 0.02165 0.02192 0.02210 0.02286 Eigenvalues --- 0.02356 0.02388 0.02597 0.02706 0.02825 Eigenvalues --- 0.02918 0.12715 0.14223 0.14980 0.15591 Eigenvalues --- 0.15829 0.15955 0.15981 0.15999 0.16001 Eigenvalues --- 0.16005 0.16018 0.16036 0.16082 0.16146 Eigenvalues --- 0.18024 0.20471 0.21446 0.21821 0.21943 Eigenvalues --- 0.22049 0.22291 0.22517 0.23038 0.23879 Eigenvalues --- 0.26156 0.27198 0.34235 0.34804 0.34883 Eigenvalues --- 0.35018 0.35072 0.35074 0.35103 0.35163 Eigenvalues --- 0.35168 0.35177 0.35185 0.35220 0.35231 Eigenvalues --- 0.35379 0.35590 0.37038 0.39408 0.41152 Eigenvalues --- 0.41433 0.42015 0.42182 0.43758 0.44636 Eigenvalues --- 0.45258 0.45377 0.45781 0.46422 0.47114 Eigenvalues --- 0.47584 0.55602 0.562151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.56373466D-07 EMin= 1.98844625D-03 Quartic linear search produced a step of 0.01922. Iteration 1 RMS(Cart)= 0.00198040 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63389 -0.00003 0.00000 -0.00004 -0.00004 2.63386 R2 2.63670 0.00001 0.00000 0.00001 0.00001 2.63671 R3 2.05390 0.00001 0.00000 0.00003 0.00003 2.05393 R4 2.65812 -0.00002 0.00000 -0.00004 -0.00005 2.65807 R5 2.05549 0.00000 0.00000 0.00001 0.00001 2.05551 R6 2.66093 0.00002 -0.00001 0.00006 0.00006 2.66099 R7 2.77527 0.00003 0.00001 0.00010 0.00012 2.77539 R8 2.62988 -0.00005 0.00000 -0.00013 -0.00012 2.62976 R9 2.05275 0.00000 0.00000 0.00001 0.00001 2.05276 R10 2.64233 0.00003 0.00000 0.00009 0.00009 2.64242 R11 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R12 2.05343 -0.00002 0.00000 -0.00005 -0.00005 2.05338 R13 2.54587 -0.00001 -0.00002 -0.00001 -0.00004 2.54583 R14 2.05952 0.00000 0.00000 0.00001 0.00001 2.05952 R15 2.77331 0.00011 0.00006 0.00037 0.00043 2.77374 R16 2.06261 -0.00001 0.00001 -0.00005 -0.00004 2.06257 R17 2.54566 0.00007 -0.00003 0.00012 0.00009 2.54575 R18 2.06274 -0.00002 0.00001 -0.00009 -0.00008 2.06266 R19 2.77534 0.00001 0.00002 0.00006 0.00008 2.77542 R20 2.05956 0.00001 0.00000 0.00001 0.00001 2.05957 R21 2.66103 -0.00003 0.00000 -0.00008 -0.00008 2.66095 R22 2.65787 0.00005 -0.00001 0.00015 0.00014 2.65802 R23 2.62974 0.00001 0.00000 0.00003 0.00003 2.62976 R24 2.05288 0.00000 0.00000 0.00001 0.00001 2.05289 R25 2.64234 0.00000 0.00000 0.00000 0.00000 2.64233 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63675 0.00000 0.00000 0.00002 0.00001 2.63676 R28 2.05341 -0.00001 0.00000 -0.00002 -0.00002 2.05339 R29 2.63406 -0.00005 0.00001 -0.00013 -0.00012 2.63393 R30 2.05390 0.00001 0.00000 0.00004 0.00003 2.05394 R31 2.05550 0.00000 0.00000 0.00001 0.00001 2.05551 A1 2.09566 0.00001 0.00000 0.00006 0.00006 2.09572 A2 2.09007 0.00000 0.00000 0.00002 0.00002 2.09009 A3 2.09745 -0.00001 0.00000 -0.00008 -0.00008 2.09737 A4 2.11679 -0.00002 0.00000 -0.00009 -0.00009 2.11670 A5 2.08931 0.00001 0.00000 0.00005 0.00005 2.08936 A6 2.07707 0.00001 0.00000 0.00004 0.00003 2.07710 A7 2.05710 0.00001 0.00000 0.00002 0.00002 2.05712 A8 2.07391 0.00000 -0.00001 -0.00003 -0.00004 2.07387 A9 2.15217 -0.00001 0.00001 0.00001 0.00002 2.15220 A10 2.11020 0.00002 0.00000 0.00010 0.00010 2.11030 A11 2.09066 0.00000 0.00000 0.00003 0.00003 2.09069 A12 2.08224 -0.00001 0.00000 -0.00012 -0.00013 2.08211 A13 2.10212 -0.00003 0.00000 -0.00013 -0.00013 2.10199 A14 2.08705 0.00002 0.00000 0.00013 0.00012 2.08717 A15 2.09399 0.00001 0.00000 0.00001 0.00001 2.09400 A16 2.08443 0.00001 0.00000 0.00004 0.00004 2.08447 A17 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A18 2.09851 -0.00001 0.00000 -0.00002 -0.00002 2.09849 A19 2.22188 -0.00002 0.00001 0.00004 0.00005 2.22193 A20 2.01008 -0.00001 -0.00001 -0.00013 -0.00014 2.00994 A21 2.05120 0.00003 0.00000 0.00009 0.00009 2.05129 A22 2.17002 0.00004 0.00002 -0.00037 -0.00035 2.16967 A23 2.08382 0.00044 0.00007 0.00061 0.00068 2.08450 A24 2.02033 -0.00013 -0.00003 -0.00024 -0.00027 2.02006 A25 2.17058 0.00009 0.00002 -0.00010 -0.00008 2.17050 A26 2.01977 -0.00011 -0.00004 0.00001 -0.00003 2.01974 A27 2.08404 0.00037 0.00008 0.00008 0.00016 2.08419 A28 2.22161 -0.00009 0.00002 -0.00034 -0.00032 2.22129 A29 2.05141 0.00007 -0.00001 0.00034 0.00034 2.05175 A30 2.01015 0.00002 -0.00001 -0.00001 -0.00002 2.01013 A31 2.15177 -0.00005 0.00001 -0.00011 -0.00010 2.15167 A32 2.07423 0.00006 -0.00001 0.00020 0.00019 2.07442 A33 2.05719 -0.00002 0.00000 -0.00009 -0.00009 2.05710 A34 2.11032 0.00001 0.00000 0.00006 0.00006 2.11037 A35 2.09073 -0.00001 0.00000 -0.00002 -0.00002 2.09071 A36 2.08203 0.00000 0.00000 -0.00002 -0.00003 2.08200 A37 2.10200 0.00000 0.00000 -0.00001 0.00000 2.10199 A38 2.08713 0.00000 0.00000 0.00002 0.00002 2.08715 A39 2.09403 0.00000 0.00000 -0.00002 -0.00001 2.09402 A40 2.08442 -0.00001 0.00000 -0.00003 -0.00003 2.08440 A41 2.09850 0.00001 0.00000 0.00007 0.00007 2.09857 A42 2.10024 -0.00001 0.00000 -0.00004 -0.00004 2.10020 A43 2.09579 0.00001 0.00000 0.00002 0.00002 2.09580 A44 2.09744 -0.00001 0.00000 -0.00005 -0.00005 2.09739 A45 2.08996 0.00000 0.00000 0.00003 0.00003 2.08999 A46 2.11659 0.00001 0.00000 0.00005 0.00005 2.11664 A47 2.07737 -0.00001 0.00000 -0.00012 -0.00011 2.07726 A48 2.08921 0.00001 0.00000 0.00007 0.00007 2.08928 D1 0.00401 -0.00001 0.00000 -0.00045 -0.00044 0.00357 D2 3.13997 -0.00001 0.00001 -0.00051 -0.00050 3.13947 D3 -3.13926 0.00000 0.00000 0.00004 0.00004 -3.13922 D4 -0.00329 0.00000 0.00000 -0.00002 -0.00002 -0.00331 D5 0.00289 0.00002 -0.00001 0.00067 0.00065 0.00354 D6 3.13826 0.00001 -0.00001 0.00064 0.00063 3.13890 D7 -3.13703 0.00000 -0.00001 0.00018 0.00017 -3.13685 D8 -0.00165 0.00000 0.00000 0.00016 0.00015 -0.00149 D9 -0.01111 0.00000 0.00001 0.00004 0.00005 -0.01106 D10 3.12954 0.00000 0.00000 -0.00003 -0.00003 3.12951 D11 3.13608 0.00000 0.00000 0.00010 0.00011 3.13618 D12 -0.00646 0.00000 0.00000 0.00003 0.00003 -0.00644 D13 0.01160 0.00001 -0.00001 0.00014 0.00012 0.01173 D14 -3.11558 0.00000 -0.00002 -0.00036 -0.00037 -3.11596 D15 -3.12900 0.00001 -0.00001 0.00022 0.00021 -3.12879 D16 0.02700 0.00000 -0.00001 -0.00028 -0.00029 0.02671 D17 -2.96692 -0.00001 -0.00011 -0.00201 -0.00212 -2.96904 D18 0.16687 0.00000 -0.00007 -0.00164 -0.00171 0.16516 D19 0.17367 -0.00001 -0.00011 -0.00210 -0.00221 0.17146 D20 -2.97573 0.00000 -0.00007 -0.00172 -0.00179 -2.97752 D21 -0.00506 0.00000 0.00000 0.00009 0.00009 -0.00497 D22 -3.13864 -0.00001 0.00001 -0.00057 -0.00057 -3.13921 D23 3.12219 0.00001 0.00001 0.00058 0.00059 3.12278 D24 -0.01138 0.00000 0.00001 -0.00008 -0.00007 -0.01145 D25 -0.00236 -0.00001 0.00001 -0.00049 -0.00048 -0.00284 D26 -3.13774 -0.00001 0.00000 -0.00047 -0.00046 -3.13821 D27 3.13118 0.00000 0.00000 0.00018 0.00018 3.13136 D28 -0.00420 0.00001 0.00000 0.00020 0.00020 -0.00400 D29 3.10096 0.00145 0.00018 -0.00025 -0.00007 3.10089 D30 0.10959 -0.00146 -0.00032 -0.00023 -0.00055 0.10904 D31 -0.03267 0.00144 0.00014 -0.00064 -0.00050 -0.03317 D32 -3.02403 -0.00147 -0.00036 -0.00062 -0.00098 -3.02501 D33 1.13097 -0.00579 0.00000 0.00000 0.00000 1.13097 D34 -2.15417 -0.00293 0.00051 -0.00009 0.00041 -2.15376 D35 -2.15591 -0.00293 0.00049 0.00005 0.00054 -2.15537 D36 0.84214 -0.00007 0.00100 -0.00004 0.00095 0.84309 D37 3.10404 0.00145 0.00020 -0.00018 0.00002 3.10407 D38 -0.03055 0.00145 0.00015 -0.00019 -0.00004 -0.03059 D39 0.11094 -0.00146 -0.00031 -0.00007 -0.00039 0.11055 D40 -3.02365 -0.00146 -0.00037 -0.00008 -0.00045 -3.02411 D41 0.18133 0.00000 -0.00010 -0.00049 -0.00059 0.18074 D42 -2.95986 -0.00001 -0.00009 -0.00122 -0.00131 -2.96117 D43 -2.96712 0.00000 -0.00004 -0.00048 -0.00053 -2.96765 D44 0.17487 -0.00001 -0.00003 -0.00121 -0.00124 0.17362 D45 -3.12910 0.00000 -0.00001 -0.00021 -0.00022 -3.12931 D46 0.02809 -0.00002 0.00000 -0.00087 -0.00087 0.02722 D47 0.01210 0.00001 -0.00002 0.00051 0.00050 0.01260 D48 -3.11390 0.00000 -0.00001 -0.00014 -0.00016 -3.11406 D49 3.12957 0.00000 0.00000 0.00024 0.00024 3.12981 D50 -0.00693 0.00001 0.00000 0.00031 0.00031 -0.00662 D51 -0.01165 -0.00001 0.00001 -0.00045 -0.00044 -0.01208 D52 3.13504 -0.00001 0.00001 -0.00038 -0.00037 3.13467 D53 -0.00486 -0.00001 0.00001 -0.00048 -0.00047 -0.00533 D54 -3.13892 -0.00001 0.00001 -0.00034 -0.00033 -3.13925 D55 3.12122 0.00000 0.00001 0.00017 0.00018 3.12140 D56 -0.01284 0.00000 0.00000 0.00032 0.00032 -0.01252 D57 -0.00323 0.00001 0.00000 0.00036 0.00036 -0.00288 D58 -3.13772 0.00000 0.00000 -0.00027 -0.00026 -3.13798 D59 3.13079 0.00000 0.00000 0.00022 0.00022 3.13102 D60 -0.00369 -0.00001 0.00001 -0.00041 -0.00040 -0.00409 D61 0.00372 -0.00001 0.00000 -0.00030 -0.00030 0.00342 D62 -3.13632 0.00000 0.00000 -0.00017 -0.00016 -3.13649 D63 3.13819 0.00001 -0.00001 0.00033 0.00033 3.13852 D64 -0.00185 0.00001 -0.00001 0.00046 0.00046 -0.00139 D65 0.00389 0.00001 -0.00001 0.00035 0.00034 0.00423 D66 3.14036 0.00000 0.00000 0.00027 0.00027 3.14063 D67 -3.13925 0.00001 -0.00001 0.00022 0.00021 -3.13904 D68 -0.00278 0.00000 0.00000 0.00014 0.00014 -0.00264 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006996 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-2.566995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298489 0.805075 -0.062466 2 6 0 0.308571 0.908902 1.327402 3 6 0 1.219620 0.174625 2.107994 4 6 0 2.116097 -0.682529 1.441313 5 6 0 2.107633 -0.786471 0.053618 6 6 0 1.200334 -0.042386 -0.706914 7 1 0 1.194470 -0.128435 -1.790090 8 1 0 2.807732 -1.456617 -0.438654 9 1 0 2.816943 -1.282273 2.015001 10 6 0 1.193110 0.336827 3.567442 11 6 0 2.091094 -0.128892 4.457199 12 6 0 2.025683 0.114194 5.903250 13 6 0 1.047134 -0.344050 6.707783 14 6 0 0.941122 -0.177250 8.163111 15 6 0 1.771076 0.685495 8.904485 16 6 0 1.637131 0.794700 10.285323 17 6 0 0.666981 0.050728 10.963891 18 6 0 -0.170690 -0.801938 10.244050 19 6 0 -0.035061 -0.910902 8.861134 20 1 0 -0.690735 -1.578138 8.306118 21 1 0 -0.932090 -1.382284 10.758648 22 1 0 0.562948 0.140983 12.041732 23 1 0 2.287920 1.469112 10.835963 24 1 0 2.518384 1.286262 8.393845 25 1 0 0.237853 -0.909258 6.245791 26 1 0 2.905099 0.586832 6.344431 27 1 0 3.004170 -0.606736 4.097674 28 1 0 0.348356 0.905909 3.955147 29 1 0 -0.395792 1.572879 1.823544 30 1 0 -0.414904 1.385636 -0.641564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393777 0.000000 3 C 2.440665 1.406590 0.000000 4 C 2.788909 2.410970 1.408136 0.000000 5 C 2.412363 2.780906 2.435720 1.391608 0.000000 6 C 1.395288 2.416326 2.823326 2.421422 1.398307 7 H 2.158450 3.402886 3.909927 3.405639 2.160123 8 H 3.398980 3.867872 3.415913 2.147521 1.086998 9 H 3.874984 3.400878 2.163941 1.086276 2.143821 10 C 3.767736 2.475370 1.468673 2.532078 3.800673 11 C 4.951070 3.748337 2.523956 3.066383 4.452438 12 C 6.249022 4.951608 3.880381 4.533412 5.919131 13 C 6.907766 5.573497 4.632153 5.384511 6.752653 14 C 8.308915 6.950308 6.071724 6.842401 8.215582 15 C 9.087850 7.720169 6.837937 7.595358 8.978742 16 C 10.434021 9.056625 8.211426 8.979317 10.363844 17 C 11.058271 9.681262 8.873989 9.660077 11.036777 18 C 10.441594 9.091935 8.311561 9.095704 10.442026 19 C 9.093210 7.758021 6.953955 7.728737 9.065261 20 H 8.757366 7.475725 6.718510 7.470340 8.749935 21 H 11.108347 9.784538 9.049179 9.828216 11.144172 22 H 12.125286 10.744825 9.955476 10.745200 12.122751 23 H 11.098403 9.728536 8.887880 9.639426 11.017220 24 H 8.756065 7.413522 6.514174 7.237105 8.603740 25 H 6.537333 5.244164 4.388626 5.163547 6.469480 26 H 6.920287 5.658292 4.578008 5.125853 6.488162 27 H 5.159523 4.151845 2.784595 2.801905 4.146139 28 H 4.019187 2.628048 2.169298 3.459394 4.602297 29 H 2.151414 1.087727 2.155362 3.397434 3.868632 30 H 1.086893 2.151167 3.420276 3.875777 3.400665 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157717 2.488586 0.000000 9 H 3.399936 4.294470 2.459858 0.000000 10 C 4.291150 5.377696 4.676777 2.769186 0.000000 11 C 5.241087 6.311303 5.123064 2.796689 1.347196 12 C 6.663331 7.741915 6.580181 4.206505 2.489727 13 C 7.422412 8.501885 7.443727 5.102420 3.216620 14 C 8.874837 9.956545 8.894458 6.522196 4.631194 15 C 9.655803 10.740990 9.641448 7.240920 5.379558 16 C 11.032714 12.118734 11.020091 8.608367 6.748091 17 C 11.683356 12.766141 11.699270 9.299562 7.420655 18 C 11.062560 12.130036 11.109444 8.767777 6.908967 19 C 9.686488 10.750468 9.739883 7.425724 5.575698 20 H 9.336457 10.372514 9.419399 7.208987 5.447111 21 H 11.738895 12.789261 11.805565 9.514021 7.693196 22 H 12.765886 13.848851 12.780900 10.375041 8.499944 23 H 11.692112 12.773605 11.659634 9.255234 7.437209 24 H 9.291199 10.366612 9.253115 6.883034 5.094306 25 H 7.072336 8.130202 7.182317 4.968946 3.104641 26 H 7.281731 8.343158 7.084871 4.716491 3.271862 27 H 5.162981 6.178150 4.619432 2.197482 2.109833 28 H 4.833212 5.898603 5.561973 3.827039 1.089853 29 H 3.399988 4.299041 4.955598 4.302350 2.663384 30 H 2.156968 2.490303 4.301739 4.961846 4.626169 11 12 13 14 15 11 C 0.000000 12 C 1.467799 0.000000 13 C 2.490237 1.347153 0.000000 14 C 3.880537 2.523527 1.468687 0.000000 15 C 4.532548 3.065717 2.531709 1.408115 0.000000 16 C 5.918288 4.451587 3.800478 2.435754 1.391611 17 C 6.663138 5.240247 4.291249 2.823383 2.421386 18 C 6.249504 4.950343 3.768015 2.440628 2.788789 19 C 4.952446 3.747876 2.475760 1.406561 2.410912 20 H 4.965186 4.002086 2.664176 2.155434 3.397439 21 H 7.100627 5.879010 4.626528 3.420210 3.875660 22 H 7.741654 6.310410 5.377797 3.909985 3.405640 23 H 6.578829 5.122132 4.676427 3.415920 2.147508 24 H 4.205048 2.796348 2.768628 2.163993 1.086344 25 H 2.691196 2.088331 1.089877 2.169456 3.458708 26 H 2.176353 1.091513 2.109645 2.783636 2.801717 27 H 1.091467 2.176530 3.272869 4.579128 5.127944 28 H 2.088063 2.689860 3.102853 4.385382 5.154480 29 H 4.002096 4.963397 5.441732 6.711215 7.458049 30 H 5.879728 7.099832 7.690402 9.044542 9.818134 16 17 18 19 20 16 C 0.000000 17 C 1.398263 0.000000 18 C 2.412295 1.395314 0.000000 19 C 2.780938 2.416440 1.393817 0.000000 20 H 3.868665 3.400051 2.151398 1.087729 0.000000 21 H 3.400616 2.157006 1.086896 2.151144 2.472147 22 H 2.160136 1.086605 2.158468 3.402981 4.299059 23 H 1.086997 2.157689 3.398939 3.867901 4.955626 24 H 2.143812 3.399908 3.874913 3.400878 4.302433 25 H 4.602094 4.833858 4.020510 2.629544 2.356825 26 H 4.145067 5.161007 5.157149 4.149885 4.633070 27 H 6.489979 7.282833 6.920678 5.658622 5.683921 28 H 6.460994 7.067910 6.537312 5.245619 5.116752 29 H 8.737279 9.326970 8.751877 7.471745 7.213853 30 H 11.133594 11.731967 11.105931 9.783641 9.429796 21 22 23 24 25 21 H 0.000000 22 H 2.490338 0.000000 23 H 4.301732 2.488641 0.000000 24 H 4.961774 4.294470 2.459774 0.000000 25 H 4.685979 5.899290 5.561394 3.825607 0.000000 26 H 6.171446 6.176058 4.618786 2.199738 3.059774 27 H 7.775873 8.344262 7.087080 4.719801 3.515458 28 H 7.291296 8.125517 7.171105 4.955375 2.924738 29 H 9.426383 10.362474 9.404084 7.193291 5.110654 30 H 11.742815 12.781680 11.791771 9.500141 7.288916 26 27 28 29 30 26 H 0.000000 27 H 2.546044 0.000000 28 H 3.513890 3.059699 0.000000 29 H 5.683889 4.634882 2.354217 0.000000 30 H 7.775901 6.174139 4.684278 2.472283 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3494773 0.1480576 0.1460371 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.9674364734 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000043 -0.000092 -0.000040 Rot= 1.000000 0.000004 0.000003 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106454176 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006847 0.000007911 -0.000003919 2 6 -0.000002930 -0.000006170 0.000004409 3 6 -0.000005458 -0.000003635 -0.000013114 4 6 0.000006800 0.000001937 -0.000000560 5 6 0.000000975 0.000000853 0.000007120 6 6 -0.000012846 -0.000004110 0.000000261 7 1 -0.000003865 -0.000000593 -0.000000527 8 1 -0.000000696 0.000002400 -0.000001183 9 1 -0.000003034 -0.000000683 0.000004102 10 6 -0.003032168 -0.004629584 0.000667522 11 6 0.003094357 0.009445407 -0.001480134 12 6 0.002878479 -0.009461336 0.001742318 13 6 -0.002943098 0.004649622 -0.000930491 14 6 0.000001587 0.000005129 0.000001637 15 6 0.000004954 -0.000004752 -0.000002037 16 6 -0.000007558 0.000001471 0.000007022 17 6 0.000019518 0.000005086 0.000005052 18 6 -0.000000623 -0.000003100 -0.000015924 19 6 -0.000001969 0.000005311 0.000013327 20 1 0.000004528 -0.000004786 -0.000001692 21 1 0.000003400 -0.000000208 0.000001582 22 1 -0.000000329 0.000001143 -0.000000409 23 1 -0.000000157 0.000003538 -0.000000866 24 1 -0.000002298 0.000000707 0.000000834 25 1 0.000005221 -0.000001032 0.000001458 26 1 0.000000203 0.000002897 -0.000007917 27 1 -0.000006286 -0.000001330 0.000007262 28 1 0.000002155 -0.000003190 -0.000002824 29 1 -0.000002698 -0.000003844 -0.000000813 30 1 -0.000003013 -0.000005059 -0.000001493 ------------------------------------------------------------------- Cartesian Forces: Max 0.009461336 RMS 0.001712831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772202 RMS 0.000678424 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.54D-07 DEPred=-2.57D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.48D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00204 0.00219 0.01236 0.01795 0.01891 Eigenvalues --- 0.02008 0.02038 0.02058 0.02075 0.02084 Eigenvalues --- 0.02095 0.02111 0.02128 0.02133 0.02154 Eigenvalues --- 0.02163 0.02170 0.02202 0.02237 0.02321 Eigenvalues --- 0.02385 0.02409 0.02592 0.02722 0.02825 Eigenvalues --- 0.02933 0.12629 0.13745 0.14967 0.15513 Eigenvalues --- 0.15830 0.15963 0.15989 0.15998 0.16001 Eigenvalues --- 0.16005 0.16019 0.16036 0.16082 0.16209 Eigenvalues --- 0.17801 0.20470 0.21245 0.21821 0.21943 Eigenvalues --- 0.22051 0.22194 0.22512 0.23046 0.23683 Eigenvalues --- 0.25819 0.27322 0.34065 0.34804 0.34890 Eigenvalues --- 0.35028 0.35062 0.35077 0.35098 0.35163 Eigenvalues --- 0.35169 0.35182 0.35189 0.35215 0.35239 Eigenvalues --- 0.35381 0.35578 0.37047 0.39424 0.41105 Eigenvalues --- 0.41434 0.42015 0.42192 0.43518 0.44643 Eigenvalues --- 0.45263 0.45378 0.46012 0.46399 0.47113 Eigenvalues --- 0.47581 0.55675 0.561741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.14330216D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01830 -0.01830 Iteration 1 RMS(Cart)= 0.00026946 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 0.00000 0.00000 0.00000 0.00000 2.63386 R2 2.63671 -0.00001 0.00000 -0.00001 -0.00001 2.63670 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65807 0.00000 0.00000 -0.00001 -0.00001 2.65806 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66099 0.00000 0.00000 -0.00001 -0.00001 2.66098 R7 2.77539 0.00001 0.00000 0.00003 0.00003 2.77542 R8 2.62976 0.00000 0.00000 -0.00001 -0.00001 2.62975 R9 2.05276 0.00000 0.00000 0.00000 0.00000 2.05277 R10 2.64242 0.00001 0.00000 0.00001 0.00002 2.64243 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54583 -0.00002 0.00000 -0.00004 -0.00004 2.54579 R14 2.05952 0.00000 0.00000 -0.00001 -0.00001 2.05951 R15 2.77374 0.00001 0.00001 0.00004 0.00005 2.77379 R16 2.06257 -0.00001 0.00000 -0.00002 -0.00002 2.06255 R17 2.54575 0.00000 0.00000 -0.00001 -0.00001 2.54574 R18 2.06266 0.00000 0.00000 -0.00001 -0.00001 2.06265 R19 2.77542 0.00001 0.00000 0.00003 0.00003 2.77545 R20 2.05957 0.00000 0.00000 -0.00001 -0.00001 2.05956 R21 2.66095 0.00000 0.00000 0.00000 0.00000 2.66095 R22 2.65802 0.00000 0.00000 0.00000 0.00000 2.65801 R23 2.62976 0.00000 0.00000 0.00001 0.00001 2.62978 R24 2.05289 0.00000 0.00000 -0.00001 -0.00001 2.05288 R25 2.64233 -0.00001 0.00000 -0.00002 -0.00002 2.64231 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63676 0.00001 0.00000 0.00002 0.00002 2.63678 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63393 -0.00001 0.00000 -0.00002 -0.00002 2.63391 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05551 0.00000 0.00000 0.00001 0.00001 2.05552 A1 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09572 A2 2.09009 0.00000 0.00000 0.00002 0.00002 2.09011 A3 2.09737 0.00000 0.00000 -0.00002 -0.00002 2.09736 A4 2.11670 0.00000 0.00000 0.00000 0.00000 2.11670 A5 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A6 2.07710 0.00000 0.00000 0.00001 0.00001 2.07711 A7 2.05712 0.00000 0.00000 0.00002 0.00002 2.05713 A8 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 A9 2.15220 -0.00001 0.00000 -0.00003 -0.00003 2.15217 A10 2.11030 0.00000 0.00000 -0.00002 -0.00001 2.11029 A11 2.09069 0.00000 0.00000 -0.00002 -0.00002 2.09067 A12 2.08211 0.00001 0.00000 0.00003 0.00003 2.08214 A13 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A14 2.08717 0.00000 0.00000 0.00001 0.00001 2.08718 A15 2.09400 0.00000 0.00000 -0.00001 -0.00001 2.09399 A16 2.08447 0.00000 0.00000 0.00000 0.00001 2.08448 A17 2.10021 0.00000 0.00000 -0.00001 -0.00001 2.10020 A18 2.09849 0.00000 0.00000 0.00001 0.00001 2.09850 A19 2.22193 0.00000 0.00000 -0.00002 -0.00002 2.22192 A20 2.00994 0.00000 0.00000 0.00000 0.00000 2.00994 A21 2.05129 0.00000 0.00000 0.00002 0.00002 2.05131 A22 2.16967 0.00010 -0.00001 -0.00004 -0.00005 2.16962 A23 2.08450 0.00036 0.00001 0.00009 0.00010 2.08460 A24 2.02006 -0.00011 0.00000 -0.00001 -0.00002 2.02004 A25 2.17050 0.00010 0.00000 -0.00001 -0.00001 2.17049 A26 2.01974 -0.00011 0.00000 -0.00003 -0.00003 2.01971 A27 2.08419 0.00036 0.00000 0.00005 0.00006 2.08425 A28 2.22129 -0.00001 -0.00001 -0.00006 -0.00006 2.22122 A29 2.05175 0.00000 0.00001 0.00003 0.00003 2.05178 A30 2.01013 0.00001 0.00000 0.00003 0.00003 2.01016 A31 2.15167 0.00000 0.00000 0.00000 -0.00001 2.15166 A32 2.07442 0.00000 0.00000 0.00001 0.00002 2.07444 A33 2.05710 0.00000 0.00000 -0.00001 -0.00001 2.05708 A34 2.11037 0.00000 0.00000 0.00001 0.00002 2.11039 A35 2.09071 0.00000 0.00000 -0.00001 -0.00001 2.09070 A36 2.08200 0.00000 0.00000 -0.00001 -0.00001 2.08200 A37 2.10199 0.00000 0.00000 -0.00001 -0.00001 2.10198 A38 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A39 2.09402 0.00000 0.00000 0.00001 0.00000 2.09402 A40 2.08440 0.00000 0.00000 -0.00001 -0.00001 2.08439 A41 2.09857 0.00000 0.00000 0.00002 0.00002 2.09859 A42 2.10020 0.00000 0.00000 -0.00001 -0.00001 2.10019 A43 2.09580 0.00000 0.00000 0.00002 0.00002 2.09582 A44 2.09739 0.00000 0.00000 -0.00002 -0.00002 2.09738 A45 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A46 2.11664 0.00000 0.00000 0.00000 0.00000 2.11663 A47 2.07726 0.00000 0.00000 -0.00002 -0.00002 2.07724 A48 2.08928 0.00000 0.00000 0.00002 0.00002 2.08930 D1 0.00357 0.00000 -0.00001 0.00014 0.00014 0.00370 D2 3.13947 0.00000 -0.00001 0.00012 0.00011 3.13959 D3 -3.13922 0.00000 0.00000 -0.00003 -0.00003 -3.13925 D4 -0.00331 0.00000 0.00000 -0.00005 -0.00005 -0.00336 D5 0.00354 0.00000 0.00001 -0.00018 -0.00017 0.00337 D6 3.13890 0.00000 0.00001 -0.00010 -0.00009 3.13881 D7 -3.13685 0.00000 0.00000 -0.00001 0.00000 -3.13686 D8 -0.00149 0.00000 0.00000 0.00007 0.00008 -0.00142 D9 -0.01106 0.00000 0.00000 -0.00002 -0.00002 -0.01108 D10 3.12951 0.00000 0.00000 -0.00006 -0.00006 3.12945 D11 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D12 -0.00644 0.00000 0.00000 -0.00003 -0.00003 -0.00647 D13 0.01173 0.00000 0.00000 -0.00006 -0.00005 0.01167 D14 -3.11596 0.00000 -0.00001 0.00006 0.00005 -3.11590 D15 -3.12879 0.00000 0.00000 -0.00002 -0.00002 -3.12881 D16 0.02671 0.00000 -0.00001 0.00009 0.00009 0.02680 D17 -2.96904 0.00000 -0.00004 0.00009 0.00005 -2.96900 D18 0.16516 0.00000 -0.00003 0.00006 0.00003 0.16520 D19 0.17146 0.00000 -0.00004 0.00006 0.00001 0.17148 D20 -2.97752 0.00000 -0.00003 0.00003 0.00000 -2.97752 D21 -0.00497 0.00000 0.00000 0.00002 0.00002 -0.00495 D22 -3.13921 0.00000 -0.00001 0.00004 0.00003 -3.13917 D23 3.12278 0.00000 0.00001 -0.00010 -0.00009 3.12270 D24 -0.01145 0.00000 0.00000 -0.00007 -0.00008 -0.01153 D25 -0.00284 0.00000 -0.00001 0.00010 0.00009 -0.00275 D26 -3.13821 0.00000 -0.00001 0.00002 0.00001 -3.13820 D27 3.13136 0.00000 0.00000 0.00008 0.00008 3.13144 D28 -0.00400 0.00000 0.00000 -0.00001 0.00000 -0.00400 D29 3.10089 0.00145 0.00000 0.00013 0.00013 3.10101 D30 0.10904 -0.00145 -0.00001 -0.00013 -0.00013 0.10890 D31 -0.03317 0.00145 -0.00001 0.00015 0.00014 -0.03302 D32 -3.02501 -0.00145 -0.00002 -0.00010 -0.00012 -3.02513 D33 1.13097 -0.00577 0.00000 0.00000 0.00000 1.13097 D34 -2.15376 -0.00293 0.00001 0.00010 0.00011 -2.15365 D35 -2.15537 -0.00293 0.00001 0.00025 0.00026 -2.15511 D36 0.84309 -0.00008 0.00002 0.00035 0.00037 0.84346 D37 3.10407 0.00145 0.00000 0.00001 0.00001 3.10408 D38 -0.03059 0.00145 0.00000 0.00014 0.00014 -0.03045 D39 0.11055 -0.00145 -0.00001 -0.00009 -0.00010 0.11045 D40 -3.02411 -0.00145 -0.00001 0.00003 0.00003 -3.02408 D41 0.18074 0.00000 -0.00001 0.00029 0.00028 0.18102 D42 -2.96117 0.00000 -0.00002 0.00033 0.00031 -2.96086 D43 -2.96765 0.00000 -0.00001 0.00017 0.00016 -2.96749 D44 0.17362 0.00000 -0.00002 0.00021 0.00019 0.17381 D45 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D46 0.02722 0.00000 -0.00002 0.00009 0.00007 0.02729 D47 0.01260 0.00000 0.00001 -0.00004 -0.00003 0.01257 D48 -3.11406 0.00000 0.00000 0.00005 0.00004 -3.11401 D49 3.12981 0.00000 0.00000 -0.00007 -0.00007 3.12975 D50 -0.00662 0.00000 0.00001 0.00005 0.00005 -0.00657 D51 -0.01208 0.00000 -0.00001 -0.00003 -0.00004 -0.01212 D52 3.13467 0.00000 -0.00001 0.00009 0.00008 3.13475 D53 -0.00533 0.00000 -0.00001 0.00010 0.00010 -0.00523 D54 -3.13925 0.00000 -0.00001 0.00009 0.00008 -3.13917 D55 3.12140 0.00000 0.00000 0.00002 0.00002 3.12143 D56 -0.01252 0.00000 0.00001 0.00000 0.00001 -0.01251 D57 -0.00288 0.00000 0.00001 -0.00010 -0.00009 -0.00297 D58 -3.13798 0.00000 0.00000 0.00000 -0.00001 -3.13799 D59 3.13102 0.00000 0.00000 -0.00008 -0.00008 3.13094 D60 -0.00409 0.00000 -0.00001 0.00001 0.00001 -0.00408 D61 0.00342 0.00000 -0.00001 0.00003 0.00003 0.00345 D62 -3.13649 0.00000 0.00000 0.00003 0.00002 -3.13646 D63 3.13852 0.00000 0.00001 -0.00006 -0.00006 3.13846 D64 -0.00139 0.00000 0.00001 -0.00007 -0.00006 -0.00145 D65 0.00423 0.00000 0.00001 0.00003 0.00004 0.00427 D66 3.14063 0.00000 0.00001 -0.00009 -0.00008 3.14055 D67 -3.13904 0.00000 0.00000 0.00004 0.00004 -3.13899 D68 -0.00264 0.00000 0.00000 -0.00008 -0.00008 -0.00272 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.081391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4066 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4687 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3472 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4678 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0915 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3472 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0915 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4687 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4081 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4066 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3938 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.076 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7532 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1707 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2782 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7117 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0092 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8641 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8241 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3118 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9114 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7877 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2962 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4353 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.586 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9773 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4314 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3332 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2345 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3074 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1612 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5301 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3127 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.4333 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 115.7408 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3605 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7224 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4156 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.2704 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5564 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.172 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2814 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8557 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8629 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9155 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7891 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.29 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4353 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5847 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9785 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4271 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2393 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3326 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0807 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1718 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7474 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2744 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0182 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7067 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2045 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8786 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.864 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1898 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2028 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8456 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7285 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0857 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6335 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3076 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6901 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3687 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.672 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.5313 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.2663 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.5304 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.1137 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 9.4631 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.8241 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -170.5992 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2848 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8633 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.9223 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.6561 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1629 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8061 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4139 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2292 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.6678 -DE/DX = 0.0015 ! ! D30 D(3,10,11,27) 6.2475 -DE/DX = -0.0015 ! ! D31 D(28,10,11,12) -1.9002 -DE/DX = 0.0015 ! ! D32 D(28,10,11,27) -173.3205 -DE/DX = -0.0015 ! ! D33 D(10,11,12,13) 64.8001 -DE/DX = -0.0058 ! ! D34 D(10,11,12,26) -123.4011 -DE/DX = -0.0029 ! ! D35 D(27,11,12,13) -123.4934 -DE/DX = -0.0029 ! ! D36 D(27,11,12,26) 48.3054 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.8499 -DE/DX = 0.0015 ! ! D38 D(11,12,13,25) -1.7526 -DE/DX = 0.0015 ! ! D39 D(26,12,13,14) 6.3339 -DE/DX = -0.0015 ! ! D40 D(26,12,13,25) -173.2685 -DE/DX = -0.0015 ! ! D41 D(12,13,14,15) 10.3556 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -169.6626 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -170.0338 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 9.948 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.2963 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.5595 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.7217 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4224 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.325 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3795 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6922 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6033 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.3051 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8657 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.8432 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.7173 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1648 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7931 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.394 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2343 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.196 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7075 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.824 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0796 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2426 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9451 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8535 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01532273 RMS(Int)= 0.00369136 Iteration 2 RMS(Cart)= 0.00012638 RMS(Int)= 0.00369096 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369096 Iteration 1 RMS(Cart)= 0.00781783 RMS(Int)= 0.00187120 Iteration 2 RMS(Cart)= 0.00397578 RMS(Int)= 0.00209175 Iteration 3 RMS(Cart)= 0.00201769 RMS(Int)= 0.00234242 Iteration 4 RMS(Cart)= 0.00102288 RMS(Int)= 0.00249433 Iteration 5 RMS(Cart)= 0.00051827 RMS(Int)= 0.00257641 Iteration 6 RMS(Cart)= 0.00026253 RMS(Int)= 0.00261915 Iteration 7 RMS(Cart)= 0.00013296 RMS(Int)= 0.00264108 Iteration 8 RMS(Cart)= 0.00006734 RMS(Int)= 0.00265226 Iteration 9 RMS(Cart)= 0.00003410 RMS(Int)= 0.00265793 Iteration 10 RMS(Cart)= 0.00001727 RMS(Int)= 0.00266081 Iteration 11 RMS(Cart)= 0.00000874 RMS(Int)= 0.00266227 Iteration 12 RMS(Cart)= 0.00000443 RMS(Int)= 0.00266301 Iteration 13 RMS(Cart)= 0.00000224 RMS(Int)= 0.00266339 Iteration 14 RMS(Cart)= 0.00000114 RMS(Int)= 0.00266358 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.00266367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329124 0.826890 -0.080900 2 6 0 0.327735 0.932441 1.308880 3 6 0 1.215153 0.179939 2.099320 4 6 0 2.099613 -0.697169 1.442587 5 6 0 2.102532 -0.802935 0.055007 6 6 0 1.218843 -0.040704 -0.715360 7 1 0 1.221747 -0.128191 -1.798436 8 1 0 2.792923 -1.488638 -0.429519 9 1 0 2.781751 -1.310989 2.023934 10 6 0 1.177811 0.344771 3.558255 11 6 0 2.056887 -0.138762 4.457346 12 6 0 1.991688 0.124269 5.899952 13 6 0 1.030902 -0.351782 6.715513 14 6 0 0.935784 -0.182463 8.171323 15 6 0 1.754532 0.700171 8.901698 16 6 0 1.631997 0.811087 10.283469 17 6 0 0.684722 0.048843 10.974009 18 6 0 -0.141745 -0.823815 10.265203 19 6 0 -0.017607 -0.934400 8.881345 20 1 0 -0.664374 -1.617309 8.334973 21 1 0 -0.885465 -1.418545 10.789196 22 1 0 0.589474 0.140418 12.052553 23 1 0 2.273694 1.501052 10.825474 24 1 0 2.483765 1.315034 8.381748 25 1 0 0.229203 -0.935443 6.263317 26 1 0 2.870604 0.602815 6.335723 27 1 0 2.968819 -0.622729 4.103177 28 1 0 0.341652 0.932349 3.936926 29 1 0 -0.367114 1.612056 1.797231 30 1 0 -0.365970 1.421739 -0.667743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393782 0.000000 3 C 2.440686 1.406615 0.000000 4 C 2.788978 2.411029 1.408150 0.000000 5 C 2.412421 2.780941 2.435713 1.391608 0.000000 6 C 1.395299 2.416326 2.823317 2.421454 1.398344 7 H 2.158445 3.402882 3.909922 3.405674 2.160165 8 H 3.399046 3.867920 3.415923 2.147529 1.087012 9 H 3.875078 3.400952 2.163972 1.086301 2.143859 10 C 3.767779 2.475414 1.468692 2.532076 3.800669 11 C 4.951093 3.748371 2.523960 3.066336 4.452392 12 C 6.247270 4.949730 3.879550 4.533708 5.919069 13 C 6.933469 5.601371 4.650367 5.391214 6.761233 14 C 8.335827 6.978959 6.089220 6.848015 8.223191 15 C 9.095873 7.729203 6.843531 7.596708 8.980221 16 C 10.445950 9.069680 8.219028 8.980796 10.365708 17 C 11.087958 9.711998 8.891493 9.664702 11.043564 18 C 10.487535 9.138959 8.338485 9.103751 10.453961 19 C 9.140251 7.806830 6.982644 7.737830 9.078354 20 H 8.819754 7.539993 6.756189 7.482731 8.767942 21 H 11.165850 9.842530 9.081944 9.838200 11.159297 22 H 12.155645 10.776007 9.972958 10.749579 12.129318 23 H 11.098867 9.730141 8.888848 9.638520 11.015472 24 H 8.746266 7.404074 6.508973 7.235226 8.600335 25 H 6.585203 5.295768 4.422109 5.176355 6.486142 26 H 6.905242 5.643048 4.567981 5.121246 6.481779 27 H 5.155180 4.147527 2.781198 2.799964 4.143743 28 H 4.019230 2.628084 2.169314 3.459406 4.602305 29 H 2.151420 1.087740 2.155409 3.397505 3.868679 30 H 1.086916 2.151203 3.420330 3.875870 3.400742 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157764 2.488643 0.000000 9 H 3.400005 4.294547 2.459902 0.000000 10 C 4.291161 5.377710 4.676785 2.769170 0.000000 11 C 5.241071 6.311290 5.123023 2.796612 1.347198 12 C 6.662346 7.740912 6.580703 4.208049 2.488887 13 C 7.439756 8.519022 7.446384 5.098672 3.236518 14 C 8.892320 9.974007 8.895479 6.517020 4.649403 15 C 9.660417 10.745367 9.640578 7.239031 5.386214 16 C 11.039497 12.125303 11.018376 8.604944 6.756645 17 C 11.701908 12.784955 11.698240 9.292498 7.438018 18 C 11.092215 12.160361 11.109966 8.758006 6.934693 19 C 9.717214 10.781637 9.741583 7.416354 5.603623 20 H 9.377672 10.414456 9.422621 7.197140 5.482740 21 H 11.776306 12.827854 11.806567 9.502098 7.723529 22 H 12.784698 13.868014 12.779324 10.367538 8.517100 23 H 11.691047 12.772006 11.656875 9.253800 7.439787 24 H 9.284150 10.359138 9.251735 6.885245 5.090483 25 H 7.105061 8.162639 7.188376 4.962752 3.139454 26 H 7.270502 8.331725 7.081575 4.718268 3.262892 27 H 5.159406 6.174614 4.618016 2.198169 2.107298 28 H 4.833226 5.898618 5.561992 3.827033 1.089864 29 H 3.399999 4.299042 4.955659 4.302434 2.663459 30 H 2.156998 2.490300 4.301819 4.961963 4.626249 11 12 13 14 15 11 C 0.000000 12 C 1.467838 0.000000 13 C 2.489446 1.347172 0.000000 14 C 3.879743 2.523518 1.468706 0.000000 15 C 4.532934 3.065678 2.531728 1.408132 0.000000 16 C 5.918316 4.451553 3.800512 2.435778 1.391621 17 C 6.662201 5.240220 4.291285 2.823399 2.421403 18 C 6.247758 4.950335 3.768052 2.440642 2.788824 19 C 4.950589 3.747899 2.475812 1.406590 2.410957 20 H 4.962596 4.002135 2.664239 2.155475 3.397498 21 H 7.098423 5.879030 4.626591 3.420250 3.875718 22 H 7.740698 6.310385 5.377835 3.910004 3.405667 23 H 6.579442 5.122093 4.676463 3.415955 2.147524 24 H 4.206742 2.796315 2.768651 2.164029 1.086363 25 H 2.690105 2.088391 1.089891 2.169498 3.458744 26 H 2.177239 1.091511 2.107131 2.780219 2.799879 27 H 1.091458 2.177428 3.263929 4.569122 5.123511 28 H 2.088096 2.688695 3.137611 4.418813 5.167116 29 H 4.002169 4.960824 5.477281 6.748843 7.470365 30 H 5.879791 7.097647 7.720693 9.077286 9.828092 16 17 18 19 20 16 C 0.000000 17 C 1.398281 0.000000 18 C 2.412343 1.395344 0.000000 19 C 2.780984 2.416459 1.393808 0.000000 20 H 3.868729 3.400093 2.151409 1.087748 0.000000 21 H 3.400682 2.157052 1.086920 2.151156 2.472165 22 H 2.160164 1.086607 2.158482 3.402990 4.299086 23 H 1.087012 2.157731 3.399008 3.867961 4.955706 24 H 2.143831 3.399942 3.874967 3.400943 4.302511 25 H 4.602154 4.833935 4.020591 2.629636 2.356942 26 H 4.142732 5.157389 5.152701 4.145478 4.628393 27 H 6.483744 7.271619 6.905549 5.643294 5.665455 28 H 6.477523 7.100620 6.585200 5.297272 5.182244 29 H 8.755240 9.368204 8.814239 7.535998 7.297893 30 H 11.148714 11.769417 11.163427 9.841637 9.506511 21 22 23 24 25 21 H 0.000000 22 H 2.490358 0.000000 23 H 4.301819 2.488703 0.000000 24 H 4.961852 4.294515 2.459782 0.000000 25 H 4.686091 5.899366 5.561450 3.825630 0.000000 26 H 6.166635 6.172480 4.617467 2.200710 3.057529 27 H 7.758330 8.332842 7.083991 4.721904 3.502784 28 H 7.347525 8.157938 7.176928 4.948893 2.985529 29 H 9.503087 10.404441 9.407197 7.181337 5.176029 30 H 11.815183 12.820319 11.792717 9.488186 7.345076 26 27 28 29 30 26 H 0.000000 27 H 2.548698 0.000000 28 H 3.501202 3.057436 0.000000 29 H 5.665624 4.630346 2.354283 0.000000 30 H 7.758517 6.169469 4.684358 2.472311 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3694746 0.1473133 0.1457311 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.5743263883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001729 0.002825 -0.000087 Rot= 1.000000 -0.000145 0.000001 -0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105665265 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025050 -0.000005112 -0.000023740 2 6 0.000023839 -0.000031427 0.000051704 3 6 -0.000053382 -0.000094759 -0.000145557 4 6 -0.000010994 0.000033631 0.000031520 5 6 -0.000007400 0.000018064 -0.000030035 6 6 -0.000015604 0.000013733 0.000023774 7 1 -0.000004502 -0.000005340 0.000001576 8 1 -0.000007116 0.000009092 0.000000326 9 1 -0.000023658 -0.000007402 0.000002252 10 6 -0.003339947 -0.004823411 0.000896374 11 6 0.003786932 0.011714938 -0.002744203 12 6 0.003434817 -0.011750416 0.003079406 13 6 -0.003196321 0.004858440 -0.001194661 14 6 -0.000070174 0.000096323 0.000121879 15 6 -0.000024392 -0.000045080 -0.000039177 16 6 -0.000019489 -0.000024501 0.000029932 17 6 0.000008556 0.000002499 -0.000010212 18 6 0.000031002 0.000003086 0.000021361 19 6 0.000039620 0.000034929 -0.000045932 20 1 0.000001775 0.000012172 0.000004773 21 1 0.000013413 0.000008869 -0.000007957 22 1 -0.000000660 0.000004425 -0.000003718 23 1 -0.000005917 -0.000003877 -0.000006163 24 1 -0.000012261 0.000010453 0.000007127 25 1 -0.000131157 0.000162725 0.000013577 26 1 -0.000142806 0.000808142 -0.000346546 27 1 -0.000179903 -0.000801098 0.000327600 28 1 -0.000121742 -0.000170402 -0.000021766 29 1 -0.000006191 -0.000018672 -0.000000753 30 1 0.000008611 -0.000010025 0.000007238 ------------------------------------------------------------------- Cartesian Forces: Max 0.011750416 RMS 0.002083497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006612990 RMS 0.000785279 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.00219 0.01236 0.01795 0.01891 Eigenvalues --- 0.02008 0.02042 0.02058 0.02075 0.02087 Eigenvalues --- 0.02096 0.02112 0.02129 0.02134 0.02155 Eigenvalues --- 0.02163 0.02170 0.02202 0.02237 0.02321 Eigenvalues --- 0.02385 0.02410 0.02592 0.02723 0.02827 Eigenvalues --- 0.02933 0.12600 0.13730 0.14966 0.15508 Eigenvalues --- 0.15829 0.15957 0.15988 0.15998 0.16001 Eigenvalues --- 0.16005 0.16019 0.16034 0.16079 0.16202 Eigenvalues --- 0.17795 0.20476 0.21244 0.21821 0.21943 Eigenvalues --- 0.22051 0.22194 0.22515 0.23046 0.23683 Eigenvalues --- 0.25819 0.27322 0.34061 0.34804 0.34890 Eigenvalues --- 0.35028 0.35062 0.35077 0.35097 0.35163 Eigenvalues --- 0.35169 0.35182 0.35189 0.35215 0.35239 Eigenvalues --- 0.35381 0.35577 0.37046 0.39423 0.41105 Eigenvalues --- 0.41434 0.42015 0.42192 0.43518 0.44643 Eigenvalues --- 0.45263 0.45378 0.46012 0.46399 0.47113 Eigenvalues --- 0.47581 0.55675 0.561741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.81263391D-05 EMin= 2.03940202D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00872299 RMS(Int)= 0.00007037 Iteration 2 RMS(Cart)= 0.00023582 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002276 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000294 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000313 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 0.00000 0.00000 0.00010 0.00010 2.63396 R2 2.63673 -0.00004 0.00000 -0.00022 -0.00022 2.63652 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65812 -0.00006 0.00000 -0.00032 -0.00032 2.65780 R5 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 R6 2.66102 -0.00005 0.00000 -0.00030 -0.00030 2.66072 R7 2.77543 0.00009 0.00000 0.00102 0.00102 2.77645 R8 2.62976 0.00002 0.00000 0.00002 0.00002 2.62978 R9 2.05281 -0.00001 0.00000 -0.00001 -0.00001 2.05280 R10 2.64249 -0.00002 0.00000 0.00002 0.00002 2.64251 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54584 -0.00006 0.00000 -0.00146 -0.00146 2.54437 R14 2.05954 -0.00001 0.00000 -0.00008 -0.00008 2.05946 R15 2.77381 0.00056 0.00000 0.00383 0.00383 2.77765 R16 2.06256 0.00010 0.00000 0.00028 0.00028 2.06283 R17 2.54579 -0.00007 0.00000 -0.00134 -0.00134 2.54445 R18 2.06266 0.00010 0.00000 0.00035 0.00035 2.06300 R19 2.77545 0.00008 0.00000 0.00104 0.00104 2.77650 R20 2.05960 0.00000 0.00000 -0.00004 -0.00004 2.05956 R21 2.66098 -0.00005 0.00000 -0.00028 -0.00028 2.66071 R22 2.65807 -0.00007 0.00000 -0.00031 -0.00031 2.65776 R23 2.62978 0.00001 0.00000 0.00010 0.00010 2.62988 R24 2.05293 -0.00001 0.00000 -0.00007 -0.00007 2.05286 R25 2.64237 -0.00004 0.00000 -0.00016 -0.00016 2.64221 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63682 -0.00003 0.00000 -0.00007 -0.00007 2.63675 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63392 0.00001 0.00000 0.00001 0.00001 2.63393 R30 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R31 2.05555 -0.00001 0.00000 0.00000 0.00000 2.05555 A1 2.09570 0.00000 0.00000 -0.00008 -0.00008 2.09563 A2 2.09011 0.00000 0.00000 0.00010 0.00010 2.09020 A3 2.09738 0.00000 0.00000 -0.00002 -0.00002 2.09735 A4 2.11670 0.00001 0.00000 0.00005 0.00005 2.11674 A5 2.08935 0.00000 0.00000 -0.00008 -0.00008 2.08927 A6 2.07713 -0.00001 0.00000 0.00003 0.00003 2.07716 A7 2.05715 0.00001 0.00000 0.00011 0.00011 2.05726 A8 2.07388 -0.00004 0.00000 -0.00048 -0.00048 2.07340 A9 2.15215 0.00003 0.00000 0.00037 0.00037 2.15252 A10 2.11027 -0.00001 0.00000 -0.00009 -0.00009 2.11019 A11 2.09069 0.00000 0.00000 0.00013 0.00013 2.09082 A12 2.08214 0.00001 0.00000 -0.00005 -0.00005 2.08210 A13 2.10199 0.00000 0.00000 0.00003 0.00003 2.10202 A14 2.08717 0.00000 0.00000 0.00003 0.00003 2.08719 A15 2.09400 0.00000 0.00000 -0.00006 -0.00006 2.09394 A16 2.08449 -0.00001 0.00000 -0.00002 -0.00002 2.08447 A17 2.10018 0.00001 0.00000 0.00000 0.00000 2.10018 A18 2.09850 0.00000 0.00000 0.00003 0.00003 2.09852 A19 2.22191 0.00001 0.00000 0.00060 0.00060 2.22251 A20 2.00993 -0.00004 0.00000 -0.00067 -0.00067 2.00925 A21 2.05132 0.00004 0.00000 0.00009 0.00009 2.05141 A22 2.16833 0.00039 0.00000 0.00092 0.00081 2.16914 A23 2.08034 0.00070 0.00000 0.00481 0.00471 2.08506 A24 2.02137 -0.00055 0.00000 -0.00165 -0.00177 2.01961 A25 2.16922 0.00042 0.00000 0.00124 0.00113 2.17035 A26 2.02102 -0.00056 0.00000 -0.00186 -0.00197 2.01905 A27 2.08004 0.00068 0.00000 0.00465 0.00455 2.08459 A28 2.22122 -0.00002 0.00000 0.00034 0.00034 2.22156 A29 2.05180 0.00006 0.00000 0.00023 0.00023 2.05203 A30 2.01015 -0.00004 0.00000 -0.00056 -0.00056 2.00959 A31 2.15165 0.00002 0.00000 0.00043 0.00043 2.15208 A32 2.07444 -0.00002 0.00000 -0.00035 -0.00035 2.07408 A33 2.05710 -0.00001 0.00000 -0.00008 -0.00008 2.05703 A34 2.11037 0.00001 0.00000 0.00009 0.00009 2.11046 A35 2.09072 0.00000 0.00000 0.00024 0.00024 2.09096 A36 2.08199 -0.00001 0.00000 -0.00032 -0.00032 2.08167 A37 2.10198 0.00000 0.00000 0.00002 0.00002 2.10200 A38 2.08714 0.00000 0.00000 -0.00004 -0.00004 2.08710 A39 2.09404 0.00000 0.00000 0.00002 0.00002 2.09407 A40 2.08440 -0.00002 0.00000 -0.00015 -0.00015 2.08426 A41 2.09859 0.00001 0.00000 0.00011 0.00011 2.09869 A42 2.10018 0.00001 0.00000 0.00004 0.00004 2.10021 A43 2.09580 0.00001 0.00000 0.00005 0.00005 2.09585 A44 2.09739 0.00000 0.00000 -0.00001 -0.00001 2.09738 A45 2.08999 0.00000 0.00000 -0.00004 -0.00004 2.08995 A46 2.11663 0.00001 0.00000 0.00008 0.00008 2.11671 A47 2.07726 0.00000 0.00000 -0.00005 -0.00005 2.07721 A48 2.08928 0.00000 0.00000 -0.00003 -0.00003 2.08925 D1 0.00370 0.00001 0.00000 0.00041 0.00041 0.00412 D2 3.13959 0.00000 0.00000 0.00068 0.00068 3.14027 D3 -3.13925 0.00000 0.00000 -0.00022 -0.00022 -3.13947 D4 -0.00336 0.00000 0.00000 0.00005 0.00005 -0.00331 D5 0.00337 0.00000 0.00000 -0.00078 -0.00078 0.00259 D6 3.13881 0.00000 0.00000 -0.00023 -0.00023 3.13859 D7 -3.13686 0.00000 0.00000 -0.00015 -0.00015 -3.13700 D8 -0.00142 0.00000 0.00000 0.00041 0.00041 -0.00101 D9 -0.01108 -0.00001 0.00000 0.00034 0.00034 -0.01074 D10 3.12945 -0.00002 0.00000 0.00004 0.00004 3.12949 D11 3.13618 -0.00001 0.00000 0.00008 0.00008 3.13626 D12 -0.00647 -0.00002 0.00000 -0.00023 -0.00023 -0.00670 D13 0.01167 0.00001 0.00000 -0.00074 -0.00074 0.01094 D14 -3.11590 0.00001 0.00000 -0.00088 -0.00088 -3.11679 D15 -3.12881 0.00002 0.00000 -0.00042 -0.00042 -3.12923 D16 0.02680 0.00002 0.00000 -0.00056 -0.00056 0.02624 D17 -2.96900 -0.00006 0.00000 -0.00837 -0.00837 -2.97737 D18 0.16519 0.00007 0.00000 -0.00578 -0.00578 0.15941 D19 0.17148 -0.00007 0.00000 -0.00869 -0.00869 0.16278 D20 -2.97752 0.00006 0.00000 -0.00610 -0.00610 -2.98362 D21 -0.00495 0.00000 0.00000 0.00038 0.00038 -0.00457 D22 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D23 3.12270 -0.00001 0.00000 0.00052 0.00052 3.12322 D24 -0.01153 0.00000 0.00000 0.00015 0.00015 -0.01138 D25 -0.00275 0.00000 0.00000 0.00039 0.00039 -0.00236 D26 -3.13820 0.00000 0.00000 -0.00016 -0.00016 -3.13836 D27 3.13144 0.00000 0.00000 0.00077 0.00077 3.13221 D28 -0.00400 0.00000 0.00000 0.00022 0.00022 -0.00379 D29 3.08526 0.00182 0.00000 0.01002 0.01006 3.09532 D30 0.12466 -0.00180 0.00000 -0.01765 -0.01769 0.10697 D31 -0.04878 0.00168 0.00000 0.00738 0.00742 -0.04136 D32 -3.00938 -0.00194 0.00000 -0.02029 -0.02033 -3.02971 D33 1.19380 -0.00661 0.00000 0.00000 0.00000 1.19381 D34 -2.12178 -0.00298 0.00000 0.02739 0.02737 -2.09441 D35 -2.12325 -0.00299 0.00000 0.02743 0.02741 -2.09584 D36 0.84435 0.00065 0.00000 0.05482 0.05478 0.89913 D37 3.08832 0.00184 0.00000 0.01029 0.01032 3.09864 D38 -0.04621 0.00170 0.00000 0.00788 0.00792 -0.03829 D39 0.12621 -0.00180 0.00000 -0.01735 -0.01739 0.10882 D40 -3.00832 -0.00194 0.00000 -0.01976 -0.01979 -3.02812 D41 0.18102 -0.00007 0.00000 -0.00716 -0.00716 0.17386 D42 -2.96086 -0.00007 0.00000 -0.00707 -0.00707 -2.96794 D43 -2.96749 0.00007 0.00000 -0.00480 -0.00480 -2.97229 D44 0.17381 0.00007 0.00000 -0.00472 -0.00472 0.16910 D45 -3.12931 0.00001 0.00000 -0.00056 -0.00056 -3.12987 D46 0.02729 0.00001 0.00000 -0.00088 -0.00088 0.02642 D47 0.01257 0.00000 0.00000 -0.00064 -0.00064 0.01192 D48 -3.11401 0.00001 0.00000 -0.00096 -0.00096 -3.11498 D49 3.12975 -0.00001 0.00000 0.00021 0.00021 3.12996 D50 -0.00657 -0.00001 0.00000 0.00043 0.00043 -0.00614 D51 -0.01212 -0.00001 0.00000 0.00029 0.00029 -0.01183 D52 3.13475 0.00000 0.00000 0.00051 0.00051 3.13526 D53 -0.00523 0.00000 0.00000 0.00063 0.00063 -0.00460 D54 -3.13917 0.00000 0.00000 0.00028 0.00028 -3.13889 D55 3.12143 0.00000 0.00000 0.00095 0.00095 3.12238 D56 -0.01251 0.00000 0.00000 0.00060 0.00060 -0.01191 D57 -0.00297 0.00000 0.00000 -0.00025 -0.00025 -0.00322 D58 -3.13799 0.00000 0.00000 -0.00014 -0.00014 -3.13813 D59 3.13094 0.00000 0.00000 0.00010 0.00010 3.13104 D60 -0.00408 0.00000 0.00000 0.00021 0.00021 -0.00387 D61 0.00345 0.00000 0.00000 -0.00010 -0.00010 0.00335 D62 -3.13646 0.00000 0.00000 -0.00005 -0.00005 -3.13651 D63 3.13846 -0.00001 0.00000 -0.00021 -0.00021 3.13826 D64 -0.00145 0.00000 0.00000 -0.00016 -0.00016 -0.00161 D65 0.00427 0.00001 0.00000 0.00007 0.00007 0.00434 D66 3.14055 0.00000 0.00000 -0.00015 -0.00015 3.14040 D67 -3.13899 0.00000 0.00000 0.00002 0.00002 -3.13897 D68 -0.00272 0.00000 0.00000 -0.00020 -0.00020 -0.00291 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.038806 0.001800 NO RMS Displacement 0.008867 0.001200 NO Predicted change in Energy=-4.483389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322903 0.825194 -0.077500 2 6 0 0.327828 0.933053 1.312146 3 6 0 1.219721 0.183095 2.099659 4 6 0 2.102509 -0.693641 1.440519 5 6 0 2.098875 -0.802113 0.053139 6 6 0 1.210396 -0.042656 -0.714473 7 1 0 1.208300 -0.132146 -1.797385 8 1 0 2.788117 -1.487499 -0.433423 9 1 0 2.788680 -1.305013 2.019680 10 6 0 1.188324 0.350844 3.558946 11 6 0 2.066021 -0.136610 4.456105 12 6 0 2.000555 0.119718 5.901967 13 6 0 1.040626 -0.359057 6.715772 14 6 0 0.939828 -0.186012 8.171319 15 6 0 1.756443 0.697045 8.903284 16 6 0 1.627680 0.811645 10.284240 17 6 0 0.676584 0.052137 10.972367 18 6 0 -0.147565 -0.821265 10.261856 19 6 0 -0.017391 -0.935153 8.878815 20 1 0 -0.662345 -1.618772 8.331184 21 1 0 -0.894243 -1.414009 10.783846 22 1 0 0.576502 0.146418 12.050232 23 1 0 2.267785 1.502155 10.827402 24 1 0 2.489331 1.309349 8.385535 25 1 0 0.242259 -0.946762 6.262963 26 1 0 2.869567 0.620015 6.333611 27 1 0 2.967009 -0.643264 4.105217 28 1 0 0.355920 0.942888 3.938809 29 1 0 -0.365797 1.612427 1.802524 30 1 0 -0.375745 1.417987 -0.662158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393834 0.000000 3 C 2.440614 1.406445 0.000000 4 C 2.788950 2.410830 1.407993 0.000000 5 C 2.412317 2.780738 2.435527 1.391619 0.000000 6 C 1.395185 2.416219 2.823188 2.421495 1.398355 7 H 2.158340 3.402802 3.909791 3.405718 2.160190 8 H 3.398898 3.867699 3.415736 2.147540 1.086992 9 H 3.875049 3.400784 2.163906 1.086293 2.143834 10 C 3.767984 2.475385 1.469233 2.532670 3.801197 11 C 4.951475 3.748329 2.524137 3.066818 4.453098 12 C 6.250300 4.952372 3.882173 4.536129 5.921843 13 C 6.932974 5.601500 4.651290 5.391459 6.760685 14 C 8.333436 6.976755 6.089305 6.849320 8.223613 15 C 9.095381 7.728003 6.844087 7.599120 8.982750 16 C 10.443577 9.066578 8.218812 8.983471 10.368301 17 C 11.082521 9.706570 8.890280 9.666724 11.044554 18 C 10.480193 9.132411 8.336646 9.104675 10.452978 19 C 9.134014 7.801529 6.981252 7.738253 9.076830 20 H 8.811904 7.533866 6.754316 7.482081 8.764547 21 H 11.156358 9.834392 9.079355 9.838558 11.157117 22 H 12.149360 10.769732 9.971408 10.751763 12.130440 23 H 11.097646 9.727662 8.888861 9.641701 11.019207 24 H 8.749331 7.405845 6.510960 7.238429 8.604624 25 H 6.583905 5.296378 4.423246 5.174994 6.483044 26 H 6.901446 5.636803 4.565002 5.124102 6.485426 27 H 5.161665 4.153468 2.785345 2.801876 4.147074 28 H 4.018169 2.626832 2.169311 3.459805 4.602320 29 H 2.151403 1.087721 2.155261 3.397283 3.868457 30 H 1.086893 2.151290 3.420249 3.875818 3.400623 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157721 2.488613 0.000000 9 H 3.400017 4.294556 2.459882 0.000000 10 C 4.291555 5.378101 4.677377 2.769899 0.000000 11 C 5.241735 6.312040 5.123847 2.797063 1.346424 12 C 6.665433 7.744103 6.583355 4.209887 2.490559 13 C 7.438915 8.517831 7.445676 5.099392 3.239031 14 C 8.891066 9.972464 8.896720 6.520205 4.650155 15 C 9.661603 10.746737 9.644205 7.242772 5.385588 16 C 11.039730 12.125688 11.022748 8.609942 6.755364 17 C 11.699408 12.782146 11.701328 9.298032 7.437063 18 C 11.087384 12.154775 11.110854 8.762933 6.934510 19 C 9.712630 10.776289 9.741342 7.420146 5.604332 20 H 9.370976 10.406598 9.420257 7.200214 5.484397 21 H 11.769514 12.819955 11.806452 9.507177 7.723404 22 H 12.781833 13.864821 12.782901 10.373637 8.515753 23 H 11.692706 12.774142 11.662545 9.258914 7.437822 24 H 9.288366 10.363919 9.256655 6.888295 5.089923 25 H 7.102063 8.158802 7.184384 4.961658 3.144921 26 H 7.271002 8.332987 7.088089 4.724646 3.255426 27 H 5.164864 6.180211 4.619955 2.195262 2.109594 28 H 4.832645 5.897981 5.562263 3.828111 1.089820 29 H 3.399847 4.298914 4.955418 4.302248 2.663063 30 H 2.156863 2.490151 4.301650 4.961912 4.626319 11 12 13 14 15 11 C 0.000000 12 C 1.469867 0.000000 13 C 2.491388 1.346465 0.000000 14 C 3.882469 2.523602 1.469259 0.000000 15 C 4.535221 3.066073 2.532382 1.407985 0.000000 16 C 5.921021 4.452203 3.801203 2.435753 1.391672 17 C 6.665420 5.240841 4.291877 2.823452 2.421384 18 C 6.251037 4.950606 3.768308 2.440556 2.788589 19 C 4.953649 3.747864 2.475892 1.406425 2.410634 20 H 4.965583 4.001809 2.663934 2.155299 3.397181 21 H 7.101776 5.879194 4.626648 3.420102 3.875461 22 H 7.744000 6.311085 5.378418 3.910049 3.405691 23 H 6.581770 5.122739 4.677129 3.415868 2.147534 24 H 4.208374 2.796826 2.769556 2.164013 1.086327 25 H 2.692060 2.087894 1.089872 2.169601 3.459213 26 H 2.177889 1.091694 2.109421 2.784015 2.801464 27 H 1.091605 2.178185 3.256797 4.566370 5.126729 28 H 2.087428 2.690060 3.142516 4.419220 5.164099 29 H 4.001795 4.963188 5.477662 6.745412 7.467437 30 H 5.880102 7.100707 7.719963 9.073800 9.826681 16 17 18 19 20 16 C 0.000000 17 C 1.398196 0.000000 18 C 2.412134 1.395306 0.000000 19 C 2.780787 2.416464 1.393814 0.000000 20 H 3.868535 3.400076 2.151397 1.087750 0.000000 21 H 3.400476 2.156994 1.086898 2.151120 2.472096 22 H 2.160146 1.086600 2.158465 3.402997 4.299064 23 H 1.086998 2.157658 3.398829 3.867750 4.955497 24 H 2.143650 3.399754 3.874702 3.400701 4.302314 25 H 4.602397 4.833728 4.019808 2.628733 2.355301 26 H 4.145657 5.162336 5.158632 4.151041 4.634314 27 H 6.487750 7.272371 6.901918 5.637294 5.655318 28 H 6.472951 7.096985 6.583817 5.298119 5.185742 29 H 8.749555 9.359865 8.805156 7.528974 7.290541 30 H 11.144729 11.761594 11.153492 9.833405 9.496538 21 22 23 24 25 21 H 0.000000 22 H 2.490332 0.000000 23 H 4.301666 2.488730 0.000000 24 H 4.961567 4.294337 2.459465 0.000000 25 H 4.684906 5.899088 5.561839 3.826837 0.000000 26 H 6.173177 6.177556 4.618925 2.197761 3.059825 27 H 7.752897 8.334350 7.090805 4.728848 3.488874 28 H 7.346592 8.153416 7.170824 4.945615 2.997564 29 H 9.492246 10.394837 9.401933 7.181898 5.178291 30 H 11.802544 12.811265 11.790052 9.491112 7.343791 26 27 28 29 30 26 H 0.000000 27 H 2.563418 0.000000 28 H 3.486796 3.059633 0.000000 29 H 5.655371 4.636608 2.352206 0.000000 30 H 7.753038 6.176619 4.682942 2.472359 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3617724 0.1473638 0.1457514 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.5230220610 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001452 0.001126 0.000015 Rot= 1.000000 -0.000056 0.000007 0.000012 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105710869 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052036 -0.000044410 0.000009031 2 6 0.000004767 0.000014526 -0.000004565 3 6 0.000004158 0.000022830 0.000049885 4 6 -0.000016608 -0.000021123 -0.000002533 5 6 -0.000014610 0.000003329 -0.000028486 6 6 0.000051050 0.000012577 0.000002788 7 1 0.000004456 -0.000005733 -0.000000213 8 1 -0.000001305 -0.000007275 -0.000000325 9 1 0.000009539 0.000013128 -0.000012945 10 6 -0.003290222 -0.004616786 0.000564832 11 6 0.003323793 0.009453108 -0.001420752 12 6 0.003108072 -0.009515985 0.001776769 13 6 -0.003102070 0.004663541 -0.000903709 14 6 0.000006794 0.000001678 -0.000022046 15 6 -0.000012146 0.000019441 0.000000309 16 6 0.000021361 -0.000006366 -0.000020256 17 6 -0.000045988 -0.000005487 -0.000013777 18 6 -0.000001289 0.000002868 0.000049144 19 6 0.000018098 -0.000034004 -0.000039000 20 1 -0.000007205 0.000013591 0.000011104 21 1 0.000002880 -0.000001662 -0.000000093 22 1 0.000007636 -0.000001807 0.000002281 23 1 0.000008295 -0.000003249 -0.000003259 24 1 0.000008206 0.000008836 -0.000006327 25 1 -0.000012447 -0.000000498 0.000002698 26 1 -0.000013719 0.000040925 -0.000006949 27 1 0.000004821 -0.000033973 -0.000000105 28 1 -0.000013085 0.000013477 0.000004133 29 1 -0.000000521 0.000006839 0.000004621 30 1 -0.000000675 0.000007660 0.000007745 ------------------------------------------------------------------- Cartesian Forces: Max 0.009515985 RMS 0.001733568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005890393 RMS 0.000692511 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.56D-05 DEPred=-4.48D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 9.4145D-01 2.4547D-01 Trust test= 1.02D+00 RLast= 8.18D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00218 0.01202 0.01796 0.01891 Eigenvalues --- 0.02008 0.02039 0.02058 0.02075 0.02085 Eigenvalues --- 0.02095 0.02111 0.02129 0.02133 0.02154 Eigenvalues --- 0.02163 0.02170 0.02199 0.02232 0.02327 Eigenvalues --- 0.02385 0.02404 0.02598 0.02721 0.02824 Eigenvalues --- 0.02933 0.12737 0.13785 0.14968 0.15508 Eigenvalues --- 0.15831 0.15963 0.15990 0.15998 0.16001 Eigenvalues --- 0.16006 0.16019 0.16040 0.16084 0.16211 Eigenvalues --- 0.17783 0.20476 0.21245 0.21820 0.21944 Eigenvalues --- 0.22051 0.22195 0.22513 0.23046 0.23684 Eigenvalues --- 0.25816 0.27320 0.34104 0.34804 0.34897 Eigenvalues --- 0.35028 0.35061 0.35078 0.35097 0.35163 Eigenvalues --- 0.35169 0.35182 0.35189 0.35215 0.35239 Eigenvalues --- 0.35380 0.35582 0.37044 0.39417 0.41105 Eigenvalues --- 0.41434 0.42015 0.42190 0.43518 0.44643 Eigenvalues --- 0.45265 0.45378 0.46019 0.46399 0.47113 Eigenvalues --- 0.47581 0.55676 0.561681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.73299694D-07 EMin= 2.03128456D-03 Quartic linear search produced a step of 0.03443. Iteration 1 RMS(Cart)= 0.00249573 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63396 0.00000 0.00000 0.00001 0.00002 2.63398 R2 2.63652 0.00002 -0.00001 0.00005 0.00004 2.63656 R3 2.05393 0.00000 0.00000 0.00000 -0.00001 2.05392 R4 2.65780 0.00000 -0.00001 0.00002 0.00001 2.65780 R5 2.05549 0.00001 0.00000 0.00002 0.00002 2.05551 R6 2.66072 0.00002 -0.00001 0.00006 0.00005 2.66078 R7 2.77645 -0.00003 0.00004 -0.00012 -0.00009 2.77636 R8 2.62978 0.00001 0.00000 0.00003 0.00003 2.62981 R9 2.05280 -0.00001 0.00000 -0.00002 -0.00002 2.05277 R10 2.64251 -0.00003 0.00000 -0.00007 -0.00007 2.64244 R11 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R12 2.05339 0.00000 0.00000 0.00001 0.00001 2.05340 R13 2.54437 0.00009 -0.00005 0.00019 0.00014 2.54451 R14 2.05946 0.00002 0.00000 0.00005 0.00005 2.05951 R15 2.77765 -0.00003 0.00013 -0.00019 -0.00006 2.77759 R16 2.06283 0.00002 0.00001 0.00006 0.00007 2.06290 R17 2.54445 0.00001 -0.00005 0.00002 -0.00003 2.54442 R18 2.06300 0.00000 0.00001 0.00001 0.00002 2.06303 R19 2.77650 -0.00004 0.00004 -0.00016 -0.00012 2.77637 R20 2.05956 0.00001 0.00000 0.00002 0.00002 2.05958 R21 2.66071 -0.00001 -0.00001 0.00000 -0.00001 2.66070 R22 2.65776 0.00001 -0.00001 0.00003 0.00002 2.65778 R23 2.62988 -0.00001 0.00000 -0.00004 -0.00003 2.62985 R24 2.05286 0.00001 0.00000 0.00003 0.00003 2.05289 R25 2.64221 0.00003 -0.00001 0.00008 0.00007 2.64228 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63675 -0.00002 0.00000 -0.00005 -0.00005 2.63669 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R29 2.63393 0.00003 0.00000 0.00008 0.00008 2.63400 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 A1 2.09563 0.00001 0.00000 0.00002 0.00001 2.09564 A2 2.09020 -0.00001 0.00000 -0.00008 -0.00008 2.09013 A3 2.09735 0.00001 0.00000 0.00007 0.00007 2.09742 A4 2.11674 0.00000 0.00000 0.00003 0.00003 2.11677 A5 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A6 2.07716 0.00000 0.00000 -0.00003 -0.00003 2.07713 A7 2.05726 -0.00001 0.00000 -0.00007 -0.00007 2.05719 A8 2.07340 -0.00001 -0.00002 -0.00007 -0.00009 2.07331 A9 2.15252 0.00002 0.00001 0.00015 0.00016 2.15268 A10 2.11019 0.00001 0.00000 0.00004 0.00004 2.11023 A11 2.09082 0.00000 0.00000 0.00006 0.00007 2.09089 A12 2.08210 -0.00001 0.00000 -0.00010 -0.00010 2.08200 A13 2.10202 0.00000 0.00000 0.00001 0.00001 2.10204 A14 2.08719 0.00000 0.00000 -0.00003 -0.00003 2.08716 A15 2.09394 0.00000 0.00000 0.00002 0.00002 2.09397 A16 2.08447 0.00000 0.00000 -0.00002 -0.00002 2.08445 A17 2.10018 0.00001 0.00000 0.00007 0.00007 2.10025 A18 2.09852 -0.00001 0.00000 -0.00005 -0.00005 2.09848 A19 2.22251 0.00001 0.00002 0.00014 0.00016 2.22267 A20 2.00925 -0.00001 -0.00002 -0.00006 -0.00009 2.00917 A21 2.05141 0.00000 0.00000 -0.00007 -0.00007 2.05134 A22 2.16914 0.00014 0.00003 0.00016 0.00018 2.16933 A23 2.08506 0.00036 0.00016 -0.00017 -0.00001 2.08505 A24 2.01961 -0.00013 -0.00006 0.00000 -0.00006 2.01955 A25 2.17035 0.00012 0.00004 0.00000 0.00003 2.17038 A26 2.01905 -0.00012 -0.00007 0.00006 -0.00001 2.01904 A27 2.08459 0.00036 0.00016 -0.00001 0.00015 2.08473 A28 2.22156 0.00004 0.00001 0.00030 0.00031 2.22186 A29 2.05203 -0.00001 0.00001 -0.00013 -0.00012 2.05191 A30 2.00959 -0.00003 -0.00002 -0.00016 -0.00018 2.00941 A31 2.15208 0.00000 0.00001 0.00009 0.00010 2.15218 A32 2.07408 -0.00002 -0.00001 -0.00013 -0.00014 2.07395 A33 2.05703 0.00001 0.00000 0.00004 0.00003 2.05706 A34 2.11046 -0.00001 0.00000 -0.00007 -0.00007 2.11039 A35 2.09096 0.00001 0.00001 0.00008 0.00008 2.09105 A36 2.08167 0.00001 -0.00001 0.00000 -0.00001 2.08166 A37 2.10200 0.00001 0.00000 0.00006 0.00006 2.10206 A38 2.08710 -0.00001 0.00000 -0.00006 -0.00007 2.08703 A39 2.09407 0.00000 0.00000 0.00001 0.00001 2.09407 A40 2.08426 0.00001 -0.00001 0.00003 0.00002 2.08428 A41 2.09869 -0.00001 0.00000 -0.00005 -0.00005 2.09865 A42 2.10021 0.00000 0.00000 0.00002 0.00002 2.10024 A43 2.09585 -0.00002 0.00000 -0.00007 -0.00007 2.09578 A44 2.09738 0.00001 0.00000 0.00007 0.00007 2.09745 A45 2.08995 0.00001 0.00000 0.00000 0.00000 2.08995 A46 2.11671 0.00000 0.00000 0.00003 0.00003 2.11674 A47 2.07721 0.00001 0.00000 0.00007 0.00006 2.07728 A48 2.08925 -0.00001 0.00000 -0.00009 -0.00009 2.08916 D1 0.00412 -0.00002 0.00001 -0.00073 -0.00071 0.00340 D2 3.14027 -0.00001 0.00002 -0.00055 -0.00052 3.13975 D3 -3.13947 0.00000 -0.00001 0.00006 0.00005 -3.13941 D4 -0.00331 0.00000 0.00000 0.00024 0.00024 -0.00307 D5 0.00259 0.00002 -0.00003 0.00077 0.00074 0.00333 D6 3.13859 0.00001 -0.00001 0.00042 0.00041 3.13900 D7 -3.13700 0.00000 -0.00001 -0.00003 -0.00003 -3.13703 D8 -0.00101 -0.00001 0.00001 -0.00037 -0.00036 -0.00137 D9 -0.01074 0.00000 0.00001 0.00027 0.00028 -0.01045 D10 3.12949 0.00001 0.00000 0.00043 0.00043 3.12992 D11 3.13626 0.00000 0.00000 0.00009 0.00009 3.13635 D12 -0.00670 0.00000 -0.00001 0.00025 0.00024 -0.00645 D13 0.01094 0.00001 -0.00003 0.00013 0.00011 0.01105 D14 -3.11679 0.00000 -0.00003 -0.00050 -0.00053 -3.11731 D15 -3.12923 0.00000 -0.00001 -0.00003 -0.00005 -3.12927 D16 0.02624 -0.00001 -0.00002 -0.00066 -0.00068 0.02555 D17 -2.97737 0.00000 -0.00029 -0.00205 -0.00233 -2.97970 D18 0.15941 -0.00001 -0.00020 -0.00216 -0.00236 0.15706 D19 0.16278 0.00000 -0.00030 -0.00188 -0.00218 0.16061 D20 -2.98362 0.00000 -0.00021 -0.00199 -0.00220 -2.98582 D21 -0.00457 0.00000 0.00001 -0.00009 -0.00007 -0.00464 D22 -3.13917 0.00000 0.00000 -0.00018 -0.00018 -3.13935 D23 3.12322 0.00001 0.00002 0.00054 0.00056 3.12378 D24 -0.01138 0.00001 0.00001 0.00045 0.00046 -0.01093 D25 -0.00236 -0.00001 0.00001 -0.00037 -0.00035 -0.00271 D26 -3.13836 0.00000 -0.00001 -0.00002 -0.00002 -3.13839 D27 3.13221 -0.00001 0.00003 -0.00027 -0.00025 3.13197 D28 -0.00379 0.00000 0.00001 0.00007 0.00008 -0.00371 D29 3.09532 0.00148 0.00035 -0.00014 0.00021 3.09553 D30 0.10697 -0.00149 -0.00061 -0.00008 -0.00069 0.10628 D31 -0.04136 0.00149 0.00026 -0.00002 0.00023 -0.04113 D32 -3.02971 -0.00149 -0.00070 0.00003 -0.00067 -3.03038 D33 1.19381 -0.00589 0.00000 0.00000 0.00000 1.19381 D34 -2.09441 -0.00297 0.00094 0.00035 0.00130 -2.09312 D35 -2.09584 -0.00298 0.00094 -0.00007 0.00087 -2.09496 D36 0.89913 -0.00006 0.00189 0.00029 0.00217 0.90130 D37 3.09864 0.00150 0.00036 0.00031 0.00066 3.09931 D38 -0.03829 0.00149 0.00027 -0.00005 0.00022 -0.03807 D39 0.10882 -0.00149 -0.00060 -0.00006 -0.00066 0.10815 D40 -3.02812 -0.00150 -0.00068 -0.00042 -0.00110 -3.02922 D41 0.17386 -0.00001 -0.00025 -0.00206 -0.00231 0.17155 D42 -2.96794 -0.00001 -0.00024 -0.00212 -0.00237 -2.97030 D43 -2.97229 0.00000 -0.00017 -0.00171 -0.00188 -2.97417 D44 0.16910 0.00000 -0.00016 -0.00177 -0.00194 0.16716 D45 -3.12987 0.00000 -0.00002 -0.00006 -0.00008 -3.12994 D46 0.02642 0.00000 -0.00003 -0.00038 -0.00041 0.02600 D47 0.01192 0.00000 -0.00002 0.00001 -0.00001 0.01191 D48 -3.11498 0.00000 -0.00003 -0.00032 -0.00035 -3.11533 D49 3.12996 0.00001 0.00001 0.00041 0.00042 3.13037 D50 -0.00614 -0.00001 0.00001 -0.00024 -0.00022 -0.00636 D51 -0.01183 0.00000 0.00001 0.00035 0.00036 -0.01147 D52 3.13526 -0.00001 0.00002 -0.00030 -0.00028 3.13498 D53 -0.00460 -0.00001 0.00002 -0.00036 -0.00034 -0.00494 D54 -3.13889 -0.00001 0.00001 -0.00036 -0.00035 -3.13924 D55 3.12238 0.00000 0.00003 -0.00003 0.00000 3.12238 D56 -0.01191 0.00000 0.00002 -0.00004 -0.00002 -0.01193 D57 -0.00322 0.00001 -0.00001 0.00036 0.00035 -0.00287 D58 -3.13813 0.00000 0.00000 0.00010 0.00009 -3.13804 D59 3.13104 0.00001 0.00000 0.00036 0.00036 3.13140 D60 -0.00387 0.00000 0.00001 0.00010 0.00011 -0.00376 D61 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D62 -3.13651 0.00000 0.00000 -0.00007 -0.00007 -3.13658 D63 3.13826 0.00001 -0.00001 0.00025 0.00025 3.13850 D64 -0.00161 0.00001 -0.00001 0.00019 0.00018 -0.00142 D65 0.00434 0.00000 0.00000 -0.00035 -0.00035 0.00399 D66 3.14040 0.00001 -0.00001 0.00030 0.00029 3.14070 D67 -3.13897 0.00000 0.00000 -0.00029 -0.00029 -3.13926 D68 -0.00291 0.00001 -0.00001 0.00036 0.00036 -0.00256 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.002496 0.001200 NO Predicted change in Energy=-2.130754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320383 0.823023 -0.076891 2 6 0 0.326226 0.931220 1.312734 3 6 0 1.220131 0.183124 2.099743 4 6 0 2.104250 -0.691870 1.440011 5 6 0 2.100014 -0.800332 0.052616 6 6 0 1.209562 -0.042704 -0.714452 7 1 0 1.207068 -0.132210 -1.797367 8 1 0 2.790447 -1.484248 -0.434341 9 1 0 2.792405 -1.301503 2.018628 10 6 0 1.189092 0.350865 3.558993 11 6 0 2.066822 -0.136718 4.456158 12 6 0 2.001616 0.119377 5.902044 13 6 0 1.041811 -0.359429 6.715952 14 6 0 0.940514 -0.186188 8.171374 15 6 0 1.758336 0.695257 8.903926 16 6 0 1.628762 0.810012 10.284775 17 6 0 0.675402 0.052618 10.972173 18 6 0 -0.149931 -0.819157 10.261094 19 6 0 -0.018670 -0.933514 8.878153 20 1 0 -0.664760 -1.615667 8.330057 21 1 0 -0.898312 -1.410297 10.782460 22 1 0 0.574718 0.147161 12.049962 23 1 0 2.270057 1.499020 10.828445 24 1 0 2.493032 1.305955 8.386809 25 1 0 0.243475 -0.947171 6.263113 26 1 0 2.870215 0.620673 6.333391 27 1 0 2.967382 -0.644166 4.105208 28 1 0 0.356858 0.943127 3.938963 29 1 0 -0.368395 1.609296 1.803522 30 1 0 -0.379831 1.414447 -0.661054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393842 0.000000 3 C 2.440646 1.406449 0.000000 4 C 2.788920 2.410808 1.408022 0.000000 5 C 2.412290 2.780737 2.435592 1.391635 0.000000 6 C 1.395209 2.416257 2.823261 2.421486 1.398320 7 H 2.158407 3.402866 3.909869 3.405698 2.160134 8 H 3.398895 3.867705 3.415787 2.147540 1.086999 9 H 3.875010 3.400791 2.163964 1.086281 2.143777 10 C 3.767922 2.475284 1.469187 2.532764 3.801277 11 C 4.951735 3.748504 2.524257 3.067040 4.453388 12 C 6.250545 4.952554 3.882303 4.536341 5.922107 13 C 6.932630 5.601125 4.651403 5.392109 6.761230 14 C 8.332883 6.976167 6.089276 6.849908 8.224101 15 C 9.096103 7.728701 6.844622 7.599592 8.983274 16 C 10.443952 9.066908 8.219168 8.983962 10.368816 17 C 11.081577 9.705598 8.890094 9.667366 11.045078 18 C 10.478161 9.130372 8.336023 9.105440 10.453498 19 C 9.131987 7.799472 6.980570 7.738937 9.077261 20 H 8.808773 7.530705 6.753168 7.482884 8.764974 21 H 11.153405 9.831476 9.078346 9.839353 11.157579 22 H 12.148334 10.768685 9.971194 10.752418 12.130976 23 H 11.098854 9.728805 8.889554 9.642105 11.019729 24 H 8.751448 7.407970 6.512160 7.238816 8.605212 25 H 6.582944 5.295419 4.423243 5.175903 6.483716 26 H 6.901761 5.636960 4.564866 5.123928 6.485414 27 H 5.162286 4.153970 2.785531 2.801883 4.147314 28 H 4.017815 2.626435 2.169234 3.459964 4.602383 29 H 2.151416 1.087730 2.155256 3.397275 3.868465 30 H 1.086890 2.151247 3.420239 3.875785 3.400618 6 7 8 9 10 6 C 0.000000 7 H 1.086611 0.000000 8 H 2.157709 2.488561 0.000000 9 H 3.399955 4.294457 2.459768 0.000000 10 C 4.291579 5.378130 4.677467 2.770136 0.000000 11 C 5.242036 6.312351 5.124105 2.797275 1.346496 12 C 6.665706 7.744387 6.583589 4.210126 2.490717 13 C 7.439043 8.517954 7.446451 5.100680 3.239228 14 C 8.891057 9.972451 8.897503 6.521481 4.650191 15 C 9.662243 10.747384 9.644621 7.243181 5.386181 16 C 11.040193 12.126161 11.023275 8.610560 6.755758 17 C 11.699214 12.781940 11.702305 9.299533 7.436939 18 C 11.086646 12.154005 11.112178 8.765172 6.933981 19 C 9.711858 10.775494 9.742536 7.422307 5.603730 20 H 9.369656 10.405244 9.421805 7.203112 5.483345 21 H 11.768281 12.818666 11.808008 9.509889 7.722528 22 H 12.781602 13.864575 12.783927 10.375183 8.515604 23 H 11.693590 12.775054 11.662807 9.258977 7.438527 24 H 9.289733 10.365301 9.256694 6.887829 5.091195 25 H 7.101958 8.158678 7.185500 4.963693 3.145053 26 H 7.271171 8.333194 7.087966 4.724192 3.255189 27 H 5.165347 6.180712 4.620016 2.194658 2.109680 28 H 4.832519 5.897855 5.562400 3.828568 1.089846 29 H 3.399889 4.298992 4.955434 4.302287 2.662910 30 H 2.156922 2.490302 4.301685 4.961871 4.626178 11 12 13 14 15 11 C 0.000000 12 C 1.469838 0.000000 13 C 2.491368 1.346450 0.000000 14 C 3.882506 2.523721 1.469193 0.000000 15 C 4.535414 3.066287 2.532390 1.407981 0.000000 16 C 5.921230 4.452452 3.801132 2.435685 1.391655 17 C 6.665609 5.241136 4.291789 2.823435 2.421441 18 C 6.251160 4.950890 3.768240 2.440624 2.788698 19 C 4.953605 3.747981 2.475744 1.406437 2.410666 20 H 4.965473 4.001898 2.663804 2.155340 3.397217 21 H 7.101840 5.879452 4.626542 3.420160 3.875568 22 H 7.744212 6.311395 5.378334 3.910035 3.405716 23 H 6.582020 5.122978 4.677074 3.415793 2.147480 24 H 4.208679 2.797055 2.769713 2.164074 1.086342 25 H 2.691936 2.087812 1.089883 2.169428 3.459229 26 H 2.177863 1.091706 2.109505 2.784413 2.801693 27 H 1.091640 2.178146 3.256514 4.566360 5.126747 28 H 2.087470 2.690256 3.142845 4.419198 5.164923 29 H 4.001914 4.963334 5.476908 6.744371 7.468211 30 H 5.880313 7.100898 7.719321 9.072879 9.827402 16 17 18 19 20 16 C 0.000000 17 C 1.398233 0.000000 18 C 2.412157 1.395278 0.000000 19 C 2.780737 2.416425 1.393855 0.000000 20 H 3.868473 3.399998 2.151367 1.087738 0.000000 21 H 3.400525 2.157010 1.086897 2.151157 2.472045 22 H 2.160154 1.086603 2.158457 3.402990 4.299018 23 H 1.087000 2.157698 3.398849 3.867704 4.955438 24 H 2.143641 3.399814 3.874829 3.400778 4.302411 25 H 4.602225 4.833361 4.019329 2.628182 2.354577 26 H 4.146141 5.163156 5.159577 4.151743 4.635076 27 H 6.487957 7.272818 6.902405 5.637485 5.655583 28 H 6.473391 7.096514 6.582691 5.297018 5.183901 29 H 8.749808 9.358253 8.802024 7.525862 7.285868 30 H 11.144997 11.760105 11.150568 9.830557 9.492253 21 22 23 24 25 21 H 0.000000 22 H 2.490393 0.000000 23 H 4.301721 2.488734 0.000000 24 H 4.961692 4.294347 2.459386 0.000000 25 H 4.684299 5.898721 5.561758 3.827163 0.000000 26 H 6.174209 6.178406 4.619220 2.197363 3.059876 27 H 7.753467 8.334876 7.090940 4.728646 3.488271 28 H 7.344897 8.152872 7.171772 4.947546 2.997959 29 H 9.487891 10.393114 9.403341 7.184667 5.176665 30 H 11.798391 12.809649 11.791423 9.493627 7.342332 26 27 28 29 30 26 H 0.000000 27 H 2.563993 0.000000 28 H 3.486291 3.059734 0.000000 29 H 5.655588 4.637160 2.351570 0.000000 30 H 7.753396 6.177296 4.682415 2.472293 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3609457 0.1473830 0.1457373 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.5165850636 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000035 -0.000142 0.000032 Rot= 1.000000 0.000003 -0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105711072 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005801 0.000006614 0.000006539 2 6 -0.000012576 -0.000004793 -0.000010981 3 6 0.000004606 -0.000002828 0.000009981 4 6 -0.000005283 0.000007257 -0.000005685 5 6 0.000006785 -0.000002125 0.000004904 6 6 -0.000011458 -0.000005624 -0.000000971 7 1 -0.000002221 0.000000062 0.000002396 8 1 -0.000000975 0.000000152 0.000000783 9 1 0.000001395 -0.000001061 -0.000003387 10 6 -0.003229863 -0.004605047 0.000671177 11 6 0.003287425 0.009381361 -0.001521547 12 6 0.003075959 -0.009407533 0.001800841 13 6 -0.003123487 0.004643699 -0.000957544 14 6 -0.000000365 -0.000011318 -0.000000974 15 6 0.000000795 0.000001340 0.000008909 16 6 0.000008568 0.000004300 -0.000004780 17 6 -0.000008302 0.000001449 -0.000005577 18 6 0.000011232 -0.000002554 0.000005304 19 6 -0.000005730 0.000004393 -0.000002056 20 1 0.000004709 -0.000000481 0.000000080 21 1 0.000004641 -0.000001077 0.000001944 22 1 0.000005345 -0.000000392 0.000000520 23 1 -0.000001581 0.000000978 0.000001484 24 1 -0.000001077 0.000000270 -0.000002564 25 1 -0.000001896 -0.000005205 0.000000613 26 1 -0.000002436 0.000007251 -0.000001385 27 1 -0.000000673 -0.000005226 0.000001212 28 1 -0.000002668 -0.000001288 0.000001065 29 1 -0.000002053 -0.000001533 -0.000000320 30 1 -0.000004617 -0.000001042 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009407533 RMS 0.001721324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005863138 RMS 0.000689191 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.03D-07 DEPred=-2.13D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.41D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00218 0.01143 0.01796 0.01890 Eigenvalues --- 0.02009 0.02040 0.02060 0.02076 0.02080 Eigenvalues --- 0.02106 0.02111 0.02130 0.02133 0.02153 Eigenvalues --- 0.02162 0.02167 0.02206 0.02311 0.02326 Eigenvalues --- 0.02386 0.02478 0.02602 0.02715 0.02831 Eigenvalues --- 0.02932 0.12743 0.13773 0.14967 0.15495 Eigenvalues --- 0.15866 0.15966 0.15983 0.15998 0.16001 Eigenvalues --- 0.16006 0.16019 0.16041 0.16086 0.16177 Eigenvalues --- 0.17753 0.20485 0.21209 0.21856 0.21936 Eigenvalues --- 0.22051 0.22123 0.22507 0.23043 0.23612 Eigenvalues --- 0.25833 0.27292 0.34117 0.34807 0.34871 Eigenvalues --- 0.35010 0.35048 0.35078 0.35096 0.35162 Eigenvalues --- 0.35169 0.35179 0.35187 0.35214 0.35235 Eigenvalues --- 0.35378 0.35552 0.37036 0.39405 0.41103 Eigenvalues --- 0.41435 0.42021 0.42190 0.43481 0.44653 Eigenvalues --- 0.45257 0.45390 0.45983 0.46393 0.47115 Eigenvalues --- 0.47614 0.55670 0.566391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21009385D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01743 -0.01743 Iteration 1 RMS(Cart)= 0.00010698 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00001 0.00000 -0.00002 -0.00002 2.63397 R2 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65780 0.00001 0.00000 0.00002 0.00002 2.65782 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66078 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.77636 0.00000 0.00000 -0.00001 -0.00001 2.77635 R8 2.62981 -0.00001 0.00000 -0.00001 -0.00001 2.62979 R9 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R10 2.64244 0.00000 0.00000 0.00001 0.00001 2.64245 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05339 R13 2.54451 -0.00001 0.00000 -0.00003 -0.00003 2.54448 R14 2.05951 0.00000 0.00000 0.00000 0.00000 2.05952 R15 2.77759 0.00000 0.00000 0.00002 0.00002 2.77761 R16 2.06290 0.00000 0.00000 0.00001 0.00001 2.06291 R17 2.54442 0.00001 0.00000 0.00000 0.00000 2.54442 R18 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R19 2.77637 0.00000 0.00000 0.00001 0.00000 2.77638 R20 2.05958 0.00000 0.00000 0.00001 0.00001 2.05960 R21 2.66070 0.00000 0.00000 0.00000 0.00000 2.66070 R22 2.65778 0.00000 0.00000 0.00000 0.00000 2.65778 R23 2.62985 0.00000 0.00000 -0.00001 -0.00001 2.62984 R24 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R25 2.64228 0.00000 0.00000 0.00000 0.00000 2.64228 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63669 0.00000 0.00000 -0.00001 -0.00001 2.63668 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63400 0.00000 0.00000 0.00000 0.00001 2.63401 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A2 2.09013 0.00000 0.00000 0.00000 0.00000 2.09012 A3 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A4 2.11677 0.00000 0.00000 0.00000 0.00000 2.11678 A5 2.08927 0.00000 0.00000 0.00000 0.00000 2.08926 A6 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A7 2.05719 0.00000 0.00000 -0.00001 -0.00001 2.05718 A8 2.07331 0.00000 0.00000 0.00000 -0.00001 2.07330 A9 2.15268 0.00000 0.00000 0.00001 0.00002 2.15270 A10 2.11023 0.00000 0.00000 0.00002 0.00002 2.11024 A11 2.09089 0.00000 0.00000 0.00002 0.00002 2.09091 A12 2.08200 -0.00001 0.00000 -0.00004 -0.00004 2.08196 A13 2.10204 0.00000 0.00000 -0.00001 -0.00001 2.10203 A14 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A15 2.09397 0.00000 0.00000 0.00001 0.00001 2.09398 A16 2.08445 0.00000 0.00000 0.00001 0.00000 2.08445 A17 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A18 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A19 2.22267 0.00000 0.00000 0.00002 0.00002 2.22269 A20 2.00917 0.00000 0.00000 -0.00001 -0.00001 2.00916 A21 2.05134 0.00000 0.00000 -0.00001 -0.00001 2.05133 A22 2.16933 0.00011 0.00000 0.00000 0.00000 2.16932 A23 2.08505 0.00037 0.00000 0.00004 0.00004 2.08509 A24 2.01955 -0.00011 0.00000 -0.00001 -0.00001 2.01954 A25 2.17038 0.00011 0.00000 0.00001 0.00001 2.17039 A26 2.01904 -0.00011 0.00000 0.00000 0.00000 2.01904 A27 2.08473 0.00036 0.00000 0.00001 0.00001 2.08475 A28 2.22186 0.00000 0.00001 0.00001 0.00002 2.22188 A29 2.05191 0.00000 0.00000 0.00001 0.00001 2.05191 A30 2.00941 0.00000 0.00000 -0.00002 -0.00002 2.00938 A31 2.15218 0.00000 0.00000 -0.00002 -0.00002 2.15216 A32 2.07395 0.00000 0.00000 0.00002 0.00001 2.07396 A33 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 A34 2.11039 0.00000 0.00000 0.00001 0.00001 2.11040 A35 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09102 A36 2.08166 0.00000 0.00000 0.00001 0.00001 2.08168 A37 2.10206 0.00000 0.00000 -0.00002 -0.00002 2.10204 A38 2.08703 0.00000 0.00000 0.00003 0.00003 2.08706 A39 2.09407 0.00000 0.00000 -0.00001 -0.00001 2.09406 A40 2.08428 0.00000 0.00000 0.00001 0.00001 2.08429 A41 2.09865 0.00000 0.00000 -0.00001 -0.00002 2.09863 A42 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A43 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A44 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A45 2.08995 0.00000 0.00000 0.00001 0.00001 2.08996 A46 2.11674 0.00000 0.00000 -0.00001 -0.00001 2.11673 A47 2.07728 0.00000 0.00000 -0.00001 0.00000 2.07727 A48 2.08916 0.00000 0.00000 0.00002 0.00002 2.08917 D1 0.00340 0.00000 -0.00001 0.00016 0.00014 0.00355 D2 3.13975 0.00000 -0.00001 0.00006 0.00005 3.13980 D3 -3.13941 0.00000 0.00000 0.00004 0.00005 -3.13937 D4 -0.00307 0.00000 0.00000 -0.00005 -0.00004 -0.00311 D5 0.00333 0.00000 0.00001 -0.00018 -0.00017 0.00317 D6 3.13900 0.00000 0.00001 -0.00006 -0.00005 3.13894 D7 -3.13703 0.00000 0.00000 -0.00007 -0.00007 -3.13710 D8 -0.00137 0.00000 -0.00001 0.00005 0.00005 -0.00132 D9 -0.01045 0.00000 0.00000 -0.00004 -0.00003 -0.01049 D10 3.12992 0.00000 0.00001 -0.00006 -0.00005 3.12988 D11 3.13635 0.00000 0.00000 0.00006 0.00006 3.13641 D12 -0.00645 0.00000 0.00000 0.00004 0.00004 -0.00641 D13 0.01105 0.00000 0.00000 -0.00006 -0.00006 0.01099 D14 -3.11731 0.00000 -0.00001 -0.00003 -0.00004 -3.11735 D15 -3.12927 0.00000 0.00000 -0.00004 -0.00004 -3.12931 D16 0.02555 0.00000 -0.00001 -0.00001 -0.00002 0.02553 D17 -2.97970 0.00000 -0.00004 -0.00015 -0.00019 -2.97990 D18 0.15706 0.00000 -0.00004 -0.00016 -0.00020 0.15685 D19 0.16061 0.00000 -0.00004 -0.00017 -0.00021 0.16040 D20 -2.98582 0.00000 -0.00004 -0.00018 -0.00022 -2.98604 D21 -0.00464 0.00000 0.00000 0.00004 0.00003 -0.00461 D22 -3.13935 0.00000 0.00000 0.00005 0.00005 -3.13930 D23 3.12378 0.00000 0.00001 0.00001 0.00002 3.12380 D24 -0.01093 0.00000 0.00001 0.00002 0.00003 -0.01089 D25 -0.00271 0.00000 -0.00001 0.00008 0.00008 -0.00264 D26 -3.13839 0.00000 0.00000 -0.00003 -0.00003 -3.13842 D27 3.13197 0.00000 0.00000 0.00007 0.00006 3.13203 D28 -0.00371 0.00000 0.00000 -0.00005 -0.00005 -0.00376 D29 3.09553 0.00147 0.00000 0.00003 0.00003 3.09556 D30 0.10628 -0.00148 -0.00001 -0.00019 -0.00021 0.10607 D31 -0.04113 0.00147 0.00000 0.00004 0.00004 -0.04109 D32 -3.03038 -0.00148 -0.00001 -0.00019 -0.00020 -3.03058 D33 1.19381 -0.00586 0.00000 0.00000 0.00000 1.19380 D34 -2.09312 -0.00298 0.00002 0.00020 0.00022 -2.09289 D35 -2.09496 -0.00297 0.00002 0.00021 0.00023 -2.09473 D36 0.90130 -0.00009 0.00004 0.00042 0.00046 0.90175 D37 3.09931 0.00147 0.00001 -0.00005 -0.00004 3.09927 D38 -0.03807 0.00148 0.00000 0.00014 0.00014 -0.03793 D39 0.10815 -0.00148 -0.00001 -0.00026 -0.00027 0.10789 D40 -3.02922 -0.00148 -0.00002 -0.00007 -0.00009 -3.02931 D41 0.17155 0.00000 -0.00004 0.00021 0.00017 0.17173 D42 -2.97030 0.00000 -0.00004 0.00020 0.00016 -2.97014 D43 -2.97417 0.00000 -0.00003 0.00003 0.00000 -2.97417 D44 0.16716 0.00000 -0.00003 0.00002 -0.00002 0.16714 D45 -3.12994 0.00000 0.00000 -0.00001 -0.00001 -3.12995 D46 0.02600 0.00000 -0.00001 0.00001 0.00001 0.02601 D47 0.01191 0.00000 0.00000 0.00001 0.00001 0.01192 D48 -3.11533 0.00000 -0.00001 0.00003 0.00002 -3.11531 D49 3.13037 0.00000 0.00001 -0.00009 -0.00008 3.13029 D50 -0.00636 0.00000 0.00000 0.00004 0.00003 -0.00633 D51 -0.01147 0.00000 0.00001 -0.00010 -0.00010 -0.01156 D52 3.13498 0.00000 0.00000 0.00002 0.00002 3.13500 D53 -0.00494 0.00000 -0.00001 0.00003 0.00002 -0.00491 D54 -3.13924 0.00000 -0.00001 0.00003 0.00002 -3.13922 D55 3.12238 0.00000 0.00000 0.00001 0.00001 3.12239 D56 -0.01193 0.00000 0.00000 0.00001 0.00000 -0.01192 D57 -0.00287 0.00000 0.00001 0.00003 0.00003 -0.00284 D58 -3.13804 0.00000 0.00000 -0.00009 -0.00009 -3.13813 D59 3.13140 0.00000 0.00001 0.00003 0.00004 3.13144 D60 -0.00376 0.00000 0.00000 -0.00008 -0.00008 -0.00385 D61 0.00334 0.00000 0.00000 -0.00012 -0.00012 0.00322 D62 -3.13658 0.00000 0.00000 -0.00006 -0.00006 -3.13664 D63 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D64 -0.00142 0.00000 0.00000 0.00006 0.00006 -0.00136 D65 0.00399 0.00000 -0.00001 0.00016 0.00015 0.00415 D66 3.14070 0.00000 0.00001 0.00003 0.00004 3.14074 D67 -3.13926 0.00000 -0.00001 0.00010 0.00009 -3.13917 D68 -0.00256 0.00000 0.00001 -0.00003 -0.00002 -0.00258 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-3.293521D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.408 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4692 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3465 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4698 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3464 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0917 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4692 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.408 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4064 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3982 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0713 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7554 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1733 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2822 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7062 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.011 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8685 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7919 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3395 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9071 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7991 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2896 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4378 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5856 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9754 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.43 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3353 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2339 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3494 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1169 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5331 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2932 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.4643 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 115.7115 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3536 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.6825 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4465 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3034 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5656 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1306 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3107 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8284 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8609 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9164 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8081 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2705 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4389 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5782 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9816 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4205 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2437 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3348 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0794 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1751 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7454 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2804 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0191 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6999 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.195 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8941 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8751 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1759 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1909 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8513 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7388 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0784 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.599 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3314 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6997 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3698 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.633 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.6088 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.2941 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.4642 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -170.7244 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.9986 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 9.202 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.075 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2661 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8716 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.9794 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.626 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1555 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8163 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4485 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2123 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.3606 -DE/DX = 0.0015 ! ! D30 D(3,10,11,27) 6.0893 -DE/DX = -0.0015 ! ! D31 D(28,10,11,12) -2.3565 -DE/DX = 0.0015 ! ! D32 D(28,10,11,27) -173.6279 -DE/DX = -0.0015 ! ! D33 D(10,11,12,13) 68.4001 -DE/DX = -0.0059 ! ! D34 D(10,11,12,26) -119.9267 -DE/DX = -0.003 ! ! D35 D(27,11,12,13) -120.0326 -DE/DX = -0.003 ! ! D36 D(27,11,12,26) 51.6406 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.5772 -DE/DX = 0.0015 ! ! D38 D(11,12,13,25) -2.1812 -DE/DX = 0.0015 ! ! D39 D(26,12,13,14) 6.1968 -DE/DX = -0.0015 ! ! D40 D(26,12,13,25) -173.5615 -DE/DX = -0.0015 ! ! D41 D(12,13,14,15) 9.8292 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.1858 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -170.4074 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 9.5775 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.3325 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.4899 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.6824 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.4951 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3571 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3646 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6571 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6212 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.2828 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8653 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.899 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.6834 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1645 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.7964 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4162 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2156 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1915 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7129 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.823 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0814 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2289 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9487 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8664 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01551833 RMS(Int)= 0.00369172 Iteration 2 RMS(Cart)= 0.00012469 RMS(Int)= 0.00369131 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00369131 Iteration 1 RMS(Cart)= 0.00791746 RMS(Int)= 0.00187177 Iteration 2 RMS(Cart)= 0.00402679 RMS(Int)= 0.00209238 Iteration 3 RMS(Cart)= 0.00204385 RMS(Int)= 0.00234318 Iteration 4 RMS(Cart)= 0.00103631 RMS(Int)= 0.00249520 Iteration 5 RMS(Cart)= 0.00052517 RMS(Int)= 0.00257736 Iteration 6 RMS(Cart)= 0.00026606 RMS(Int)= 0.00262015 Iteration 7 RMS(Cart)= 0.00013478 RMS(Int)= 0.00264211 Iteration 8 RMS(Cart)= 0.00006827 RMS(Int)= 0.00265330 Iteration 9 RMS(Cart)= 0.00003458 RMS(Int)= 0.00265899 Iteration 10 RMS(Cart)= 0.00001751 RMS(Int)= 0.00266188 Iteration 11 RMS(Cart)= 0.00000887 RMS(Int)= 0.00266334 Iteration 12 RMS(Cart)= 0.00000449 RMS(Int)= 0.00266408 Iteration 13 RMS(Cart)= 0.00000228 RMS(Int)= 0.00266445 Iteration 14 RMS(Cart)= 0.00000115 RMS(Int)= 0.00266465 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.00266474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351837 0.844281 -0.095664 2 6 0 0.345582 0.954057 1.293831 3 6 0 1.215423 0.188325 2.090849 4 6 0 2.087736 -0.705888 1.441213 5 6 0 2.095501 -0.816042 0.053970 6 6 0 1.229088 -0.040846 -0.723071 7 1 0 1.235875 -0.131658 -1.805859 8 1 0 2.776387 -1.514969 -0.425086 9 1 0 2.756973 -1.329110 2.027537 10 6 0 1.172860 0.358545 3.549522 11 6 0 2.030718 -0.146387 4.456274 12 6 0 1.965793 0.129198 5.898608 13 6 0 1.024643 -0.366904 6.723904 14 6 0 0.934905 -0.191311 8.179810 15 6 0 1.741704 0.709336 8.901183 16 6 0 1.624165 0.825664 10.282976 17 6 0 0.694085 0.050605 10.982531 18 6 0 -0.120154 -0.840511 10.282699 19 6 0 -0.001029 -0.956337 8.898775 20 1 0 -0.638370 -1.653573 8.359462 21 1 0 -0.850476 -1.445604 10.813629 22 1 0 0.602745 0.146325 12.061052 23 1 0 2.256518 1.529640 10.817903 24 1 0 2.458021 1.333661 8.374591 25 1 0 0.234084 -0.972635 6.281175 26 1 0 2.833867 0.636203 6.324310 27 1 0 2.930087 -0.659724 4.110860 28 1 0 0.349472 0.968824 3.920201 29 1 0 -0.339644 1.647243 1.776684 30 1 0 -0.329718 1.449590 -0.687669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393839 0.000000 3 C 2.440676 1.406487 0.000000 4 C 2.788972 2.410859 1.408039 0.000000 5 C 2.412350 2.780778 2.435605 1.391632 0.000000 6 C 1.395228 2.416260 2.823270 2.421504 1.398354 7 H 2.158413 3.402863 3.909877 3.405713 2.160162 8 H 3.398974 3.867761 3.415808 2.147538 1.087013 9 H 3.875086 3.400880 2.164023 1.086305 2.143771 10 C 3.767943 2.475311 1.469187 2.532781 3.801290 11 C 4.951789 3.748561 2.524277 3.067065 4.453417 12 C 6.248800 4.950702 3.881440 4.536586 5.922001 13 C 6.958890 5.629543 4.670104 5.399250 6.770265 14 C 8.360376 7.005417 6.107230 6.855836 8.232044 15 C 9.104570 7.738271 6.850479 7.600904 8.984716 16 C 10.456354 9.080528 8.227041 8.985395 10.370628 17 C 11.111861 9.736970 8.908016 9.672191 11.052081 18 C 10.524814 9.178079 8.363532 9.113988 10.465975 19 C 9.179688 7.848880 7.009840 7.748606 9.090968 20 H 8.871806 7.595462 6.791513 7.496128 8.783890 21 H 11.211681 9.890171 9.111781 9.849997 11.173424 22 H 12.179320 10.800537 9.989098 10.756972 12.137730 23 H 11.099706 9.730925 8.890695 9.640974 11.017731 24 H 8.741895 7.398896 6.507016 7.236616 8.601476 25 H 6.631676 5.347726 4.457542 5.189645 6.501345 26 H 6.886207 5.621238 4.554355 5.118843 6.478531 27 H 5.157931 4.149651 2.782032 2.799767 4.144795 28 H 4.017797 2.626414 2.169234 3.460001 4.602403 29 H 2.151413 1.087744 2.155313 3.397343 3.868520 30 H 1.086915 2.151262 3.420295 3.875863 3.400707 6 7 8 9 10 6 C 0.000000 7 H 1.086610 0.000000 8 H 2.157769 2.488626 0.000000 9 H 3.399986 4.294479 2.459732 0.000000 10 C 4.291587 5.378138 4.677484 2.770204 0.000000 11 C 5.242077 6.312393 5.124131 2.797328 1.346506 12 C 6.664704 7.743361 6.584030 4.211629 2.489890 13 C 7.456913 8.535620 7.449477 5.097320 3.259594 14 C 8.909010 9.990381 8.898727 6.516515 4.668890 15 C 9.667048 10.751924 9.643515 7.241066 5.393229 16 C 11.047171 12.132896 11.021287 8.606891 6.764709 17 C 11.718178 12.801158 11.701312 9.292525 7.454775 18 C 11.116964 12.185012 11.113123 8.755814 6.960266 19 C 9.743266 10.807368 9.744767 7.413463 5.632179 20 H 9.411732 10.448099 9.425925 7.192142 5.519484 21 H 11.806497 12.858101 11.809642 9.498561 7.753457 22 H 12.800826 13.884140 12.782341 10.367691 8.533242 23 H 11.692566 12.773448 11.659532 9.257074 7.441447 24 H 9.282618 10.357720 9.254748 6.889471 5.087611 25 H 7.135666 8.192127 7.192451 4.958374 3.180451 26 H 7.259428 8.321228 7.084150 4.725529 3.245842 27 H 5.161714 6.177116 4.618427 2.195057 2.107088 28 H 4.832508 5.897841 5.562432 3.828673 1.089867 29 H 3.399903 4.298995 4.955503 4.302399 2.662961 30 H 2.156972 2.490336 4.301795 4.961973 4.626219 11 12 13 14 15 11 C 0.000000 12 C 1.469860 0.000000 13 C 2.490574 1.346474 0.000000 14 C 3.881693 2.523754 1.469199 0.000000 15 C 4.535747 3.066306 2.532392 1.408002 0.000000 16 C 5.921201 4.452466 3.801136 2.435699 1.391654 17 C 6.664639 5.241153 4.291792 2.823431 2.421454 18 C 6.249423 4.950936 3.768274 2.440646 2.788750 19 C 4.951750 3.748036 2.475782 1.406466 2.410723 20 H 4.962914 4.001967 2.663866 2.155383 3.397286 21 H 7.099662 5.879524 4.626609 3.420210 3.875643 22 H 7.743218 6.311411 5.378340 3.910034 3.405728 23 H 6.582580 5.123009 4.677095 3.415826 2.147498 24 H 4.210265 2.797054 2.769704 2.164108 1.086366 25 H 2.690881 2.087872 1.089910 2.169431 3.459246 26 H 2.178773 1.091710 2.106939 2.780956 2.799722 27 H 1.091646 2.179061 3.247224 4.555932 5.121892 28 H 2.087500 2.689156 3.178172 4.453416 5.178399 29 H 4.001990 4.960822 5.512990 6.782682 7.481321 30 H 5.880387 7.098722 7.750185 9.106262 9.837929 16 17 18 19 20 16 C 0.000000 17 C 1.398264 0.000000 18 C 2.412217 1.395291 0.000000 19 C 2.780790 2.416434 1.393862 0.000000 20 H 3.868538 3.400022 2.151385 1.087750 0.000000 21 H 3.400603 2.157044 1.086920 2.151188 2.472078 22 H 2.160174 1.086606 2.158464 3.402999 4.299042 23 H 1.087013 2.157740 3.398915 3.867770 4.955517 24 H 2.143667 3.399860 3.874904 3.400850 4.302491 25 H 4.602240 4.833360 4.019345 2.628188 2.354598 26 H 4.143707 5.159517 5.155170 4.147371 4.630481 27 H 6.481268 7.261139 6.886818 5.621703 5.636687 28 H 6.490781 7.130104 6.631412 5.349326 5.249747 29 H 8.768611 9.400291 8.865066 7.590617 7.370047 30 H 11.160735 11.798258 11.208812 9.889208 9.569508 21 22 23 24 25 21 H 0.000000 22 H 2.490413 0.000000 23 H 4.301803 2.488763 0.000000 24 H 4.961791 4.294392 2.459427 0.000000 25 H 4.684347 5.898725 5.561791 3.827177 0.000000 26 H 6.169465 6.174795 4.617785 2.198036 3.057629 27 H 7.735462 8.322968 7.087414 4.730311 3.475142 28 H 7.401938 8.186214 7.178414 4.941728 3.058885 29 H 9.565199 10.435951 9.407312 7.173398 5.242458 30 H 11.871529 12.849042 11.792930 9.482062 7.399313 26 27 28 29 30 26 H 0.000000 27 H 2.566720 0.000000 28 H 3.473125 3.057465 0.000000 29 H 5.636868 4.632668 2.351553 0.000000 30 H 7.735485 6.172634 4.682404 2.472287 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3818521 0.1466318 0.1454167 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.1179953567 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001819 0.002816 -0.000090 Rot= 1.000000 -0.000144 0.000001 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104913272 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025622 0.000000053 -0.000019810 2 6 0.000018004 -0.000027362 0.000042720 3 6 -0.000057642 -0.000083634 -0.000129300 4 6 -0.000010123 0.000030933 0.000029156 5 6 -0.000004738 0.000015854 -0.000028715 6 6 -0.000013611 0.000008391 0.000024387 7 1 -0.000005544 -0.000004598 0.000001650 8 1 -0.000007225 0.000010538 0.000000514 9 1 -0.000028235 -0.000009154 0.000001681 10 6 -0.003521731 -0.004748296 0.000886195 11 6 0.004033349 0.011587232 -0.002812677 12 6 0.003659580 -0.011630188 0.003165064 13 6 -0.003378891 0.004794923 -0.001206132 14 6 -0.000075907 0.000089610 0.000108279 15 6 -0.000014423 -0.000041272 -0.000027398 16 6 -0.000007883 -0.000022309 0.000024290 17 6 -0.000001178 -0.000008618 -0.000013401 18 6 0.000029544 0.000008302 0.000021838 19 6 0.000032854 0.000037031 -0.000043811 20 1 0.000002372 0.000012604 0.000003162 21 1 0.000013764 0.000008734 -0.000007659 22 1 0.000000885 0.000004471 -0.000003343 23 1 -0.000007648 -0.000004786 -0.000003968 24 1 -0.000016326 0.000007880 0.000004295 25 1 -0.000133978 0.000152657 0.000023468 26 1 -0.000182356 0.000822926 -0.000365467 27 1 -0.000221020 -0.000816598 0.000345147 28 1 -0.000127121 -0.000163965 -0.000026596 29 1 -0.000009124 -0.000021682 -0.000000087 30 1 0.000008732 -0.000009676 0.000006517 ------------------------------------------------------------------- Cartesian Forces: Max 0.011630188 RMS 0.002083131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006659363 RMS 0.000791409 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00218 0.01142 0.01796 0.01890 Eigenvalues --- 0.02009 0.02044 0.02060 0.02076 0.02082 Eigenvalues --- 0.02108 0.02111 0.02130 0.02134 0.02154 Eigenvalues --- 0.02162 0.02167 0.02206 0.02311 0.02326 Eigenvalues --- 0.02386 0.02478 0.02602 0.02716 0.02833 Eigenvalues --- 0.02932 0.12713 0.13756 0.14966 0.15492 Eigenvalues --- 0.15865 0.15959 0.15982 0.15998 0.16001 Eigenvalues --- 0.16006 0.16018 0.16038 0.16083 0.16168 Eigenvalues --- 0.17747 0.20491 0.21209 0.21856 0.21936 Eigenvalues --- 0.22051 0.22123 0.22510 0.23044 0.23612 Eigenvalues --- 0.25833 0.27292 0.34113 0.34807 0.34871 Eigenvalues --- 0.35010 0.35048 0.35078 0.35096 0.35162 Eigenvalues --- 0.35169 0.35179 0.35187 0.35214 0.35235 Eigenvalues --- 0.35378 0.35552 0.37036 0.39404 0.41103 Eigenvalues --- 0.41435 0.42021 0.42190 0.43481 0.44653 Eigenvalues --- 0.45257 0.45390 0.45983 0.46393 0.47115 Eigenvalues --- 0.47614 0.55671 0.566391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00888154D-04 EMin= 2.10357991D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01018946 RMS(Int)= 0.00008847 Iteration 2 RMS(Cart)= 0.00028334 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002804 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000301 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000321 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 0.00000 0.00000 -0.00003 -0.00003 2.63395 R2 2.63660 -0.00004 0.00000 -0.00012 -0.00012 2.63648 R3 2.05397 -0.00002 0.00000 -0.00001 -0.00001 2.05396 R4 2.65788 -0.00006 0.00000 -0.00014 -0.00014 2.65774 R5 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05551 R6 2.66081 -0.00005 0.00000 -0.00023 -0.00023 2.66058 R7 2.77636 0.00008 0.00000 0.00077 0.00077 2.77713 R8 2.62980 0.00001 0.00000 -0.00005 -0.00005 2.62975 R9 2.05282 -0.00001 0.00000 -0.00004 -0.00004 2.05278 R10 2.64251 -0.00003 0.00000 -0.00004 -0.00004 2.64247 R11 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05340 0.00000 0.00000 -0.00005 -0.00005 2.05334 R13 2.54453 -0.00004 0.00000 -0.00143 -0.00143 2.54310 R14 2.05955 -0.00001 0.00000 0.00005 0.00005 2.05960 R15 2.77763 0.00057 0.00000 0.00382 0.00382 2.78145 R16 2.06291 0.00009 0.00000 0.00044 0.00044 2.06336 R17 2.54447 -0.00004 0.00000 -0.00130 -0.00130 2.54316 R18 2.06303 0.00009 0.00000 0.00040 0.00040 2.06344 R19 2.77638 0.00008 0.00000 0.00083 0.00083 2.77722 R20 2.05963 0.00000 0.00000 0.00014 0.00014 2.05977 R21 2.66074 -0.00004 0.00000 -0.00022 -0.00022 2.66051 R22 2.65784 -0.00007 0.00000 -0.00031 -0.00031 2.65753 R23 2.62984 0.00001 0.00000 -0.00006 -0.00006 2.62978 R24 2.05293 -0.00001 0.00000 -0.00004 -0.00004 2.05290 R25 2.64234 -0.00003 0.00000 -0.00002 -0.00002 2.64232 R26 2.05416 -0.00001 0.00000 -0.00005 -0.00005 2.05411 R27 2.63672 -0.00004 0.00000 -0.00027 -0.00027 2.63645 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63402 0.00000 0.00000 0.00019 0.00019 2.63421 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05555 -0.00001 0.00000 -0.00008 -0.00008 2.05547 A1 2.09562 0.00000 0.00000 -0.00005 -0.00005 2.09558 A2 2.09012 0.00000 0.00000 -0.00006 -0.00006 2.09006 A3 2.09744 0.00000 0.00000 0.00011 0.00011 2.09755 A4 2.11677 0.00000 0.00000 0.00008 0.00008 2.11685 A5 2.08925 0.00000 0.00000 -0.00009 -0.00009 2.08916 A6 2.07715 0.00000 0.00000 0.00001 0.00001 2.07716 A7 2.05720 0.00001 0.00000 -0.00008 -0.00008 2.05712 A8 2.07330 -0.00003 0.00000 -0.00056 -0.00056 2.07274 A9 2.15268 0.00002 0.00000 0.00063 0.00063 2.15332 A10 2.11023 0.00000 0.00000 0.00012 0.00012 2.11034 A11 2.09093 -0.00001 0.00000 0.00038 0.00038 2.09131 A12 2.08196 0.00001 0.00000 -0.00049 -0.00049 2.08147 A13 2.10202 0.00000 0.00000 -0.00007 -0.00007 2.10195 A14 2.08714 0.00001 0.00000 -0.00003 -0.00003 2.08712 A15 2.09400 0.00000 0.00000 0.00010 0.00010 2.09410 A16 2.08447 0.00000 0.00000 0.00001 0.00001 2.08448 A17 2.10023 0.00000 0.00000 0.00007 0.00007 2.10030 A18 2.09847 0.00000 0.00000 -0.00008 -0.00008 2.09840 A19 2.22268 0.00000 0.00000 0.00087 0.00087 2.22356 A20 2.00914 -0.00005 0.00000 -0.00084 -0.00084 2.00830 A21 2.05135 0.00004 0.00000 -0.00002 -0.00002 2.05133 A22 2.16802 0.00043 0.00000 0.00146 0.00133 2.16935 A23 2.08076 0.00070 0.00000 0.00465 0.00452 2.08528 A24 2.02089 -0.00058 0.00000 -0.00152 -0.00165 2.01924 A25 2.16911 0.00045 0.00000 0.00156 0.00143 2.17053 A26 2.02038 -0.00059 0.00000 -0.00152 -0.00166 2.01872 A27 2.08047 0.00068 0.00000 0.00456 0.00443 2.08490 A28 2.22187 0.00000 0.00000 0.00101 0.00101 2.22288 A29 2.05193 0.00006 0.00000 0.00013 0.00013 2.05207 A30 2.00937 -0.00006 0.00000 -0.00114 -0.00114 2.00824 A31 2.15215 0.00003 0.00000 0.00043 0.00043 2.15257 A32 2.07396 -0.00003 0.00000 -0.00046 -0.00046 2.07349 A33 2.05708 0.00000 0.00000 0.00004 0.00004 2.05712 A34 2.11038 0.00000 0.00000 0.00005 0.00005 2.11043 A35 2.09104 0.00000 0.00000 0.00011 0.00011 2.09115 A36 2.08168 0.00000 0.00000 -0.00015 -0.00015 2.08153 A37 2.10204 0.00000 0.00000 -0.00007 -0.00007 2.10197 A38 2.08705 0.00000 0.00000 0.00015 0.00015 2.08719 A39 2.09408 0.00000 0.00000 -0.00008 -0.00008 2.09400 A40 2.08431 -0.00002 0.00000 0.00004 0.00004 2.08435 A41 2.09863 0.00001 0.00000 -0.00011 -0.00011 2.09852 A42 2.10023 0.00001 0.00000 0.00008 0.00008 2.10030 A43 2.09577 0.00001 0.00000 -0.00005 -0.00006 2.09571 A44 2.09746 0.00000 0.00000 -0.00001 -0.00001 2.09744 A45 2.08996 0.00000 0.00000 0.00007 0.00007 2.09003 A46 2.11673 0.00001 0.00000 0.00000 0.00000 2.11672 A47 2.07729 -0.00001 0.00000 0.00001 0.00001 2.07730 A48 2.08916 0.00000 0.00000 -0.00001 -0.00001 2.08915 D1 0.00355 0.00001 0.00000 0.00069 0.00069 0.00424 D2 3.13980 0.00001 0.00000 0.00041 0.00041 3.14021 D3 -3.13937 0.00000 0.00000 0.00035 0.00035 -3.13902 D4 -0.00311 0.00000 0.00000 0.00007 0.00007 -0.00304 D5 0.00317 0.00000 0.00000 -0.00099 -0.00099 0.00217 D6 3.13894 -0.00001 0.00000 -0.00011 -0.00011 3.13884 D7 -3.13710 0.00000 0.00000 -0.00065 -0.00065 -3.13775 D8 -0.00132 0.00000 0.00000 0.00024 0.00024 -0.00108 D9 -0.01049 -0.00001 0.00000 0.00020 0.00020 -0.01029 D10 3.12988 -0.00002 0.00000 0.00019 0.00019 3.13006 D11 3.13641 -0.00001 0.00000 0.00047 0.00047 3.13688 D12 -0.00641 -0.00002 0.00000 0.00046 0.00046 -0.00595 D13 0.01099 0.00001 0.00000 -0.00078 -0.00078 0.01021 D14 -3.11735 0.00001 0.00000 -0.00149 -0.00149 -3.11884 D15 -3.12931 0.00001 0.00000 -0.00077 -0.00077 -3.13008 D16 0.02553 0.00002 0.00000 -0.00148 -0.00148 0.02406 D17 -2.97990 -0.00006 0.00000 -0.01062 -0.01062 -2.99052 D18 0.15685 0.00007 0.00000 -0.00821 -0.00821 0.14865 D19 0.16040 -0.00007 0.00000 -0.01064 -0.01064 0.14976 D20 -2.98604 0.00006 0.00000 -0.00822 -0.00822 -2.99426 D21 -0.00461 0.00000 0.00000 0.00048 0.00048 -0.00413 D22 -3.13930 0.00000 0.00000 0.00018 0.00018 -3.13912 D23 3.12380 -0.00001 0.00000 0.00119 0.00119 3.12499 D24 -0.01089 -0.00001 0.00000 0.00089 0.00089 -0.01001 D25 -0.00264 0.00000 0.00000 0.00041 0.00041 -0.00222 D26 -3.13842 0.00000 0.00000 -0.00047 -0.00047 -3.13890 D27 3.13203 0.00000 0.00000 0.00072 0.00072 3.13275 D28 -0.00376 0.00000 0.00000 -0.00017 -0.00017 -0.00392 D29 3.07980 0.00184 0.00000 0.01087 0.01091 3.09071 D30 0.12182 -0.00182 0.00000 -0.01990 -0.01994 0.10188 D31 -0.05684 0.00171 0.00000 0.00840 0.00844 -0.04840 D32 -3.01483 -0.00195 0.00000 -0.02237 -0.02241 -3.03723 D33 1.25664 -0.00666 0.00000 0.00000 0.00000 1.25664 D34 -2.06102 -0.00299 0.00000 0.03079 0.03077 -2.03025 D35 -2.06287 -0.00299 0.00000 0.03040 0.03038 -2.03249 D36 0.90266 0.00068 0.00000 0.06119 0.06114 0.96380 D37 3.08351 0.00185 0.00000 0.01070 0.01074 3.09425 D38 -0.05368 0.00172 0.00000 0.00940 0.00944 -0.04424 D39 0.12364 -0.00182 0.00000 -0.02050 -0.02054 0.10310 D40 -3.01356 -0.00195 0.00000 -0.02180 -0.02183 -3.03539 D41 0.17173 -0.00007 0.00000 -0.00858 -0.00858 0.16315 D42 -2.97015 -0.00007 0.00000 -0.00870 -0.00870 -2.97885 D43 -2.97417 0.00006 0.00000 -0.00731 -0.00731 -2.98148 D44 0.16714 0.00007 0.00000 -0.00743 -0.00743 0.15971 D45 -3.12995 0.00001 0.00000 -0.00057 -0.00057 -3.13052 D46 0.02601 0.00001 0.00000 -0.00122 -0.00122 0.02479 D47 0.01192 0.00000 0.00000 -0.00045 -0.00045 0.01147 D48 -3.11531 0.00001 0.00000 -0.00110 -0.00110 -3.11640 D49 3.13029 -0.00001 0.00000 -0.00002 -0.00002 3.13027 D50 -0.00633 -0.00001 0.00000 0.00031 0.00031 -0.00602 D51 -0.01156 -0.00001 0.00000 -0.00014 -0.00014 -0.01170 D52 3.13500 0.00000 0.00000 0.00020 0.00020 3.13519 D53 -0.00491 0.00000 0.00000 0.00020 0.00020 -0.00471 D54 -3.13922 0.00000 0.00000 -0.00012 -0.00012 -3.13935 D55 3.12239 0.00000 0.00000 0.00085 0.00085 3.12323 D56 -0.01192 0.00000 0.00000 0.00052 0.00052 -0.01140 D57 -0.00284 0.00000 0.00000 0.00064 0.00064 -0.00220 D58 -3.13813 0.00000 0.00000 -0.00075 -0.00075 -3.13888 D59 3.13144 0.00000 0.00000 0.00097 0.00097 3.13241 D60 -0.00385 0.00000 0.00000 -0.00042 -0.00042 -0.00427 D61 0.00322 0.00000 0.00000 -0.00122 -0.00122 0.00200 D62 -3.13664 0.00000 0.00000 -0.00074 -0.00074 -3.13738 D63 3.13850 0.00000 0.00000 0.00017 0.00017 3.13868 D64 -0.00136 0.00000 0.00000 0.00065 0.00065 -0.00071 D65 0.00415 0.00000 0.00000 0.00098 0.00098 0.00513 D66 3.14074 0.00000 0.00000 0.00064 0.00064 3.14138 D67 -3.13917 0.00000 0.00000 0.00050 0.00050 -3.13867 D68 -0.00258 0.00000 0.00000 0.00016 0.00016 -0.00241 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.041761 0.001800 NO RMS Displacement 0.010350 0.001200 NO Predicted change in Energy=-5.133777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343641 0.840894 -0.091962 2 6 0 0.344712 0.953537 1.297302 3 6 0 1.220819 0.191814 2.091161 4 6 0 2.091987 -0.701220 1.438637 5 6 0 2.092069 -0.814844 0.051680 6 6 0 1.219161 -0.043828 -0.722208 7 1 0 1.220275 -0.137029 -1.804786 8 1 0 2.772217 -1.512997 -0.429516 9 1 0 2.767170 -1.320629 2.022137 10 6 0 1.184953 0.365464 3.550019 11 6 0 2.041104 -0.143441 4.455041 12 6 0 1.976113 0.125136 5.900750 13 6 0 1.035919 -0.373522 6.724469 14 6 0 0.939656 -0.194597 8.179995 15 6 0 1.744985 0.705238 8.903788 16 6 0 1.620304 0.824885 10.284639 17 6 0 0.684411 0.053754 10.980753 18 6 0 -0.127753 -0.837213 10.278605 19 6 0 -0.001859 -0.955792 8.895412 20 1 0 -0.638050 -1.652491 8.354131 21 1 0 -0.862019 -1.439731 10.806957 22 1 0 0.588028 0.151593 12.058644 23 1 0 2.251739 1.528090 10.821608 24 1 0 2.466358 1.326028 8.379968 25 1 0 0.249359 -0.984259 6.281308 26 1 0 2.832107 0.656259 6.322029 27 1 0 2.927281 -0.681823 4.112931 28 1 0 0.366024 0.981115 3.921770 29 1 0 -0.339514 1.646147 1.782365 30 1 0 -0.342519 1.443460 -0.681427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393824 0.000000 3 C 2.440650 1.406413 0.000000 4 C 2.788828 2.410636 1.407918 0.000000 5 C 2.412282 2.780648 2.435554 1.391603 0.000000 6 C 1.395163 2.416159 2.823221 2.421412 1.398333 7 H 2.158376 3.402778 3.909801 3.405581 2.160074 8 H 3.398931 3.867619 3.415704 2.147485 1.087000 9 H 3.874931 3.400812 2.164128 1.086284 2.143428 10 C 3.768006 2.475191 1.469594 2.533468 3.801889 11 C 4.952326 3.748656 2.524518 3.067964 4.454545 12 C 6.252189 4.953731 3.884312 4.539465 5.925253 13 C 6.958289 5.629653 4.671331 5.400249 6.770253 14 C 8.357796 7.003116 6.107558 6.857875 8.232999 15 C 9.105256 7.738284 6.852024 7.604408 8.988378 16 C 10.454854 9.078321 8.227602 8.989062 10.374234 17 C 11.105888 9.731096 8.906831 9.674877 11.053534 18 C 10.516032 9.170268 8.361326 9.115415 10.465090 19 C 9.171714 7.841997 7.007836 7.749354 9.089334 20 H 8.860992 7.586569 6.788346 7.495470 8.779857 21 H 11.200059 9.880155 9.108526 9.850735 11.171084 22 H 12.172596 10.793924 9.987630 10.759821 12.139330 23 H 11.100409 9.730327 8.892082 9.645491 11.022984 24 H 8.747279 7.402992 6.510522 7.240992 8.607195 25 H 6.630132 5.348314 4.459171 5.189109 6.498657 26 H 6.882284 5.614569 4.551066 5.122309 6.482984 27 H 5.164783 4.155939 2.786181 2.801775 4.148377 28 H 4.016243 2.624699 2.169054 3.460513 4.602423 29 H 2.151333 1.087731 2.155244 3.397128 3.868378 30 H 1.086909 2.151204 3.420218 3.875712 3.400677 6 7 8 9 10 6 C 0.000000 7 H 1.086583 0.000000 8 H 2.157802 2.488610 0.000000 9 H 3.399703 4.294081 2.459194 0.000000 10 C 4.291924 5.378446 4.678111 2.771415 0.000000 11 C 5.243035 6.313417 5.125340 2.798565 1.345750 12 C 6.668215 7.746954 6.587073 4.214219 2.491912 13 C 7.456224 8.534524 7.449338 5.099624 3.262736 14 C 8.907866 9.988890 8.900570 6.521271 4.670174 15 C 9.669405 10.754454 9.648126 7.246110 5.393693 16 C 11.048360 12.134228 11.026591 8.613215 6.764296 17 C 11.715579 12.798185 11.705037 9.299657 7.454094 18 C 11.111324 12.178496 11.114422 8.762622 6.960137 19 C 9.737617 10.800843 9.744755 7.419065 5.632714 20 H 9.403029 10.438083 9.423472 7.197207 5.520414 21 H 11.798369 12.848698 11.809800 9.505696 7.753191 22 H 12.797918 13.880840 12.786544 10.375335 8.532219 23 H 11.696018 12.777416 11.666486 9.263452 7.440816 24 H 9.288790 10.364481 9.260703 6.893279 5.088526 25 H 7.132613 8.188125 7.188848 4.959138 3.187009 26 H 7.260371 8.323006 7.091729 4.733009 3.237548 27 H 5.167521 6.183044 4.620467 2.192060 2.109357 28 H 4.831655 5.896900 5.562738 3.830422 1.089895 29 H 3.399761 4.298873 4.955349 4.302411 2.662471 30 H 2.156974 2.490424 4.301823 4.961816 4.626055 11 12 13 14 15 11 C 0.000000 12 C 1.471880 0.000000 13 C 2.492717 1.345785 0.000000 14 C 3.884725 2.524170 1.469639 0.000000 15 C 4.538644 3.067275 2.532969 1.407883 0.000000 16 C 5.924436 4.453620 3.801644 2.435601 1.391621 17 C 6.668165 5.242139 4.292095 2.823309 2.421370 18 C 6.252932 4.951564 3.768425 2.440590 2.788624 19 C 4.954847 3.748170 2.475685 1.406303 2.410509 20 H 4.965682 4.001609 2.663406 2.155210 3.397037 21 H 7.103191 5.880023 4.626627 3.420134 3.875489 22 H 7.746823 6.312459 5.378641 3.909912 3.405612 23 H 6.585709 5.124363 4.677702 3.415747 2.147538 24 H 4.212509 2.798036 2.770434 2.164050 1.086346 25 H 2.693060 2.087405 1.089985 2.169122 3.459581 26 H 2.179645 1.091923 2.109195 2.785206 2.801734 27 H 1.091882 2.179955 3.239203 4.552918 5.125825 28 H 2.086839 2.690993 3.184167 4.454642 5.176692 29 H 4.001645 4.963537 5.513190 6.778959 7.479646 30 H 5.880750 7.102048 7.749116 9.102308 9.837631 16 17 18 19 20 16 C 0.000000 17 C 1.398254 0.000000 18 C 2.412117 1.395150 0.000000 19 C 2.780679 2.416361 1.393964 0.000000 20 H 3.868387 3.399900 2.151438 1.087710 0.000000 21 H 3.400475 2.156884 1.086890 2.151297 2.472203 22 H 2.160095 1.086606 2.158383 3.402985 4.299001 23 H 1.086988 2.157663 3.398748 3.867636 4.955342 24 H 2.143530 3.399720 3.874770 3.400659 4.302277 25 H 4.602081 4.832342 4.017738 2.626302 2.351728 26 H 4.147189 5.165203 5.161950 4.153598 4.636999 27 H 6.486011 7.262130 6.882799 5.614895 5.625083 28 H 6.487197 7.126753 6.630195 5.350146 5.252605 29 H 8.763790 9.391192 8.854266 7.581526 7.359228 30 H 11.157504 11.789500 11.196870 9.878679 9.555812 21 22 23 24 25 21 H 0.000000 22 H 2.490315 0.000000 23 H 4.301589 2.488561 0.000000 24 H 4.961632 4.294191 2.459369 0.000000 25 H 4.682320 5.897667 5.561991 3.828431 0.000000 26 H 6.176919 6.180562 4.619862 2.194875 3.059991 27 H 7.729373 8.324726 7.095521 4.738304 3.458987 28 H 7.400972 8.182060 7.173762 4.940233 3.073064 29 H 9.551907 10.425735 9.404065 7.176612 5.244644 30 H 11.856038 12.839169 11.792249 9.487490 7.397554 26 27 28 29 30 26 H 0.000000 27 H 2.584500 0.000000 28 H 3.456637 3.059729 0.000000 29 H 5.625621 4.639281 2.348852 0.000000 30 H 7.729575 6.180153 4.680301 2.472117 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3730975 0.1466864 0.1454213 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0503398649 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001628 0.000902 0.000027 Rot= 1.000000 -0.000047 0.000007 -0.000013 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104964160 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037748 -0.000045308 -0.000039074 2 6 0.000071077 0.000020245 0.000064791 3 6 -0.000039350 -0.000003719 -0.000067283 4 6 0.000023248 -0.000021450 0.000048047 5 6 -0.000050008 0.000012149 -0.000027680 6 6 0.000036560 0.000034731 -0.000008628 7 1 -0.000012701 -0.000001395 -0.000020273 8 1 -0.000002053 0.000011590 -0.000007128 9 1 -0.000010469 0.000008445 0.000030116 10 6 -0.003446951 -0.004413964 0.000708830 11 6 0.003518778 0.009052313 -0.001577971 12 6 0.003178876 -0.009101304 0.001948484 13 6 -0.003291635 0.004382495 -0.001050036 14 6 -0.000016273 0.000078363 -0.000008146 15 6 0.000017513 -0.000001859 -0.000035201 16 6 -0.000045539 -0.000001042 0.000017226 17 6 0.000105545 -0.000041725 0.000055499 18 6 -0.000064937 0.000039442 -0.000061492 19 6 0.000062453 -0.000025297 0.000049509 20 1 -0.000007031 -0.000016142 -0.000003170 21 1 -0.000008862 0.000000495 -0.000008005 22 1 -0.000016634 0.000010037 -0.000001629 23 1 0.000004399 0.000012208 -0.000008940 24 1 0.000009407 -0.000001799 0.000009944 25 1 0.000033121 0.000028865 0.000004897 26 1 -0.000001417 -0.000006043 -0.000039884 27 1 -0.000024467 0.000015225 0.000038283 28 1 0.000021946 0.000002808 -0.000013925 29 1 -0.000009997 -0.000010749 0.000006142 30 1 0.000003147 -0.000017616 -0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101304 RMS 0.001688674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005835104 RMS 0.000686193 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.09D-05 DEPred=-5.13D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 9.4145D-01 2.7686D-01 Trust test= 9.91D-01 RLast= 9.23D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00217 0.01156 0.01796 0.01890 Eigenvalues --- 0.02008 0.02041 0.02060 0.02076 0.02080 Eigenvalues --- 0.02106 0.02111 0.02131 0.02134 0.02151 Eigenvalues --- 0.02161 0.02167 0.02206 0.02291 0.02331 Eigenvalues --- 0.02387 0.02466 0.02614 0.02716 0.02831 Eigenvalues --- 0.02934 0.12790 0.13768 0.14973 0.15503 Eigenvalues --- 0.15869 0.15965 0.15983 0.15998 0.16001 Eigenvalues --- 0.16006 0.16019 0.16044 0.16084 0.16176 Eigenvalues --- 0.17769 0.20492 0.21212 0.21854 0.21935 Eigenvalues --- 0.22051 0.22128 0.22505 0.23045 0.23613 Eigenvalues --- 0.25836 0.27295 0.34112 0.34809 0.34866 Eigenvalues --- 0.35015 0.35051 0.35078 0.35097 0.35162 Eigenvalues --- 0.35169 0.35179 0.35187 0.35214 0.35235 Eigenvalues --- 0.35378 0.35549 0.37037 0.39405 0.41102 Eigenvalues --- 0.41437 0.42021 0.42190 0.43481 0.44652 Eigenvalues --- 0.45255 0.45393 0.45982 0.46393 0.47115 Eigenvalues --- 0.47620 0.55675 0.566331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.87629939D-07 EMin= 2.08982806D-03 Quartic linear search produced a step of 0.00874. Iteration 1 RMS(Cart)= 0.00341693 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 0.00005 0.00000 0.00011 0.00011 2.63405 R2 2.63648 -0.00002 0.00000 -0.00006 -0.00006 2.63642 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R4 2.65774 -0.00004 0.00000 -0.00010 -0.00010 2.65763 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66058 -0.00002 0.00000 -0.00003 -0.00004 2.66054 R7 2.77713 0.00002 0.00001 0.00008 0.00008 2.77721 R8 2.62975 0.00005 0.00000 0.00010 0.00010 2.62985 R9 2.05278 0.00001 0.00000 0.00001 0.00001 2.05279 R10 2.64247 0.00000 0.00000 0.00001 0.00001 2.64248 R11 2.05413 0.00000 0.00000 -0.00002 -0.00002 2.05412 R12 2.05334 0.00002 0.00000 0.00005 0.00005 2.05340 R13 2.54310 0.00006 -0.00001 0.00009 0.00008 2.54318 R14 2.05960 -0.00002 0.00000 -0.00007 -0.00007 2.05953 R15 2.78145 0.00001 0.00003 0.00009 0.00012 2.78157 R16 2.06336 -0.00004 0.00000 -0.00013 -0.00013 2.06323 R17 2.54316 -0.00003 -0.00001 -0.00004 -0.00005 2.54312 R18 2.06344 -0.00002 0.00000 -0.00009 -0.00008 2.06335 R19 2.77722 0.00001 0.00001 0.00004 0.00004 2.77726 R20 2.05977 -0.00004 0.00000 -0.00014 -0.00014 2.05964 R21 2.66051 0.00000 0.00000 0.00003 0.00002 2.66054 R22 2.65753 0.00000 0.00000 0.00000 0.00000 2.65753 R23 2.62978 0.00003 0.00000 0.00006 0.00006 2.62984 R24 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05288 R25 2.64232 0.00000 0.00000 -0.00001 -0.00001 2.64231 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63645 0.00004 0.00000 0.00007 0.00007 2.63652 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63421 -0.00003 0.00000 -0.00009 -0.00008 2.63412 R30 2.05393 0.00000 0.00000 0.00001 0.00001 2.05393 R31 2.05547 0.00002 0.00000 0.00006 0.00006 2.05553 A1 2.09558 0.00000 0.00000 0.00002 0.00002 2.09560 A2 2.09006 0.00001 0.00000 0.00007 0.00007 2.09013 A3 2.09755 -0.00001 0.00000 -0.00009 -0.00009 2.09746 A4 2.11685 0.00001 0.00000 0.00004 0.00004 2.11689 A5 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A6 2.07716 -0.00001 0.00000 -0.00004 -0.00004 2.07712 A7 2.05712 0.00001 0.00000 0.00001 0.00001 2.05713 A8 2.07274 0.00001 0.00000 0.00004 0.00004 2.07278 A9 2.15332 -0.00002 0.00001 -0.00005 -0.00005 2.15327 A10 2.11034 -0.00002 0.00000 -0.00008 -0.00008 2.11026 A11 2.09131 -0.00002 0.00000 -0.00013 -0.00012 2.09118 A12 2.08147 0.00004 0.00000 0.00021 0.00020 2.08167 A13 2.10195 0.00002 0.00000 0.00011 0.00011 2.10206 A14 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 A15 2.09410 -0.00002 0.00000 -0.00010 -0.00010 2.09399 A16 2.08448 -0.00002 0.00000 -0.00010 -0.00010 2.08437 A17 2.10030 0.00000 0.00000 -0.00002 -0.00002 2.10029 A18 2.09840 0.00002 0.00000 0.00012 0.00012 2.09851 A19 2.22356 -0.00003 0.00001 -0.00002 -0.00001 2.22355 A20 2.00830 0.00001 -0.00001 -0.00001 -0.00001 2.00829 A21 2.05133 0.00002 0.00000 0.00003 0.00003 2.05135 A22 2.16935 0.00008 0.00001 -0.00022 -0.00021 2.16914 A23 2.08528 0.00040 0.00004 0.00036 0.00039 2.08567 A24 2.01924 -0.00012 -0.00001 -0.00012 -0.00013 2.01911 A25 2.17053 0.00008 0.00001 -0.00025 -0.00024 2.17029 A26 2.01872 -0.00013 -0.00001 -0.00014 -0.00015 2.01857 A27 2.08490 0.00040 0.00004 0.00039 0.00043 2.08533 A28 2.22288 -0.00006 0.00001 -0.00013 -0.00012 2.22276 A29 2.05207 0.00002 0.00000 -0.00002 -0.00002 2.05204 A30 2.00824 0.00004 -0.00001 0.00016 0.00015 2.00838 A31 2.15257 0.00001 0.00000 0.00021 0.00021 2.15278 A32 2.07349 -0.00001 0.00000 -0.00010 -0.00010 2.07339 A33 2.05712 -0.00001 0.00000 -0.00011 -0.00011 2.05701 A34 2.11043 -0.00001 0.00000 0.00000 0.00000 2.11043 A35 2.09115 0.00001 0.00000 0.00016 0.00016 2.09131 A36 2.08153 -0.00001 0.00000 -0.00015 -0.00015 2.08138 A37 2.10197 0.00001 0.00000 0.00010 0.00010 2.10207 A38 2.08719 -0.00002 0.00000 -0.00012 -0.00012 2.08708 A39 2.09400 0.00001 0.00000 0.00002 0.00002 2.09402 A40 2.08435 -0.00002 0.00000 -0.00013 -0.00013 2.08422 A41 2.09852 0.00002 0.00000 0.00007 0.00007 2.09859 A42 2.10030 0.00000 0.00000 0.00005 0.00005 2.10036 A43 2.09571 0.00001 0.00000 0.00003 0.00003 2.09574 A44 2.09744 0.00001 0.00000 0.00009 0.00009 2.09753 A45 2.09003 -0.00001 0.00000 -0.00012 -0.00012 2.08991 A46 2.11672 0.00002 0.00000 0.00012 0.00012 2.11684 A47 2.07730 0.00000 0.00000 -0.00004 -0.00004 2.07725 A48 2.08915 -0.00001 0.00000 -0.00007 -0.00007 2.08908 D1 0.00424 -0.00002 0.00001 -0.00090 -0.00089 0.00335 D2 3.14021 0.00000 0.00000 0.00002 0.00003 3.14024 D3 -3.13902 -0.00001 0.00000 -0.00063 -0.00063 -3.13965 D4 -0.00304 0.00001 0.00000 0.00029 0.00029 -0.00276 D5 0.00217 0.00002 -0.00001 0.00076 0.00075 0.00292 D6 3.13884 0.00001 0.00000 0.00023 0.00023 3.13907 D7 -3.13775 0.00001 -0.00001 0.00049 0.00049 -3.13726 D8 -0.00108 0.00000 0.00000 -0.00003 -0.00003 -0.00112 D9 -0.01029 0.00001 0.00000 0.00050 0.00050 -0.00979 D10 3.13006 0.00001 0.00000 0.00053 0.00054 3.13060 D11 3.13688 -0.00001 0.00000 -0.00041 -0.00041 3.13647 D12 -0.00595 -0.00001 0.00000 -0.00038 -0.00038 -0.00633 D13 0.01021 0.00000 -0.00001 0.00001 0.00001 0.01022 D14 -3.11884 0.00000 -0.00001 -0.00009 -0.00010 -3.11894 D15 -3.13008 0.00000 -0.00001 -0.00002 -0.00002 -3.13011 D16 0.02406 0.00000 -0.00001 -0.00012 -0.00014 0.02392 D17 -2.99052 -0.00001 -0.00009 -0.00217 -0.00227 -2.99278 D18 0.14865 -0.00001 -0.00007 -0.00204 -0.00211 0.14654 D19 0.14976 -0.00001 -0.00009 -0.00214 -0.00223 0.14753 D20 -2.99426 0.00000 -0.00007 -0.00201 -0.00208 -2.99634 D21 -0.00413 0.00000 0.00000 -0.00014 -0.00013 -0.00426 D22 -3.13912 -0.00001 0.00000 -0.00031 -0.00031 -3.13943 D23 3.12499 0.00000 0.00001 -0.00004 -0.00002 3.12497 D24 -0.01001 0.00000 0.00001 -0.00021 -0.00020 -0.01021 D25 -0.00222 -0.00001 0.00000 -0.00025 -0.00025 -0.00247 D26 -3.13890 0.00001 0.00000 0.00028 0.00028 -3.13862 D27 3.13275 -0.00001 0.00001 -0.00007 -0.00007 3.13268 D28 -0.00392 0.00001 0.00000 0.00045 0.00045 -0.00347 D29 3.09071 0.00148 0.00010 0.00062 0.00071 3.09143 D30 0.10188 -0.00146 -0.00017 0.00049 0.00032 0.10220 D31 -0.04840 0.00148 0.00007 0.00048 0.00056 -0.04784 D32 -3.03723 -0.00146 -0.00020 0.00036 0.00016 -3.03707 D33 1.25664 -0.00584 0.00000 0.00000 0.00000 1.25664 D34 -2.03025 -0.00296 0.00027 0.00002 0.00029 -2.02996 D35 -2.03249 -0.00295 0.00027 0.00016 0.00043 -2.03207 D36 0.96380 -0.00008 0.00053 0.00018 0.00072 0.96452 D37 3.09425 0.00149 0.00009 0.00103 0.00112 3.09537 D38 -0.04424 0.00147 0.00008 -0.00032 -0.00023 -0.04448 D39 0.10310 -0.00144 -0.00018 0.00105 0.00087 0.10397 D40 -3.03539 -0.00147 -0.00019 -0.00030 -0.00049 -3.03588 D41 0.16315 -0.00002 -0.00008 -0.00428 -0.00436 0.15879 D42 -2.97885 -0.00002 -0.00008 -0.00411 -0.00419 -2.98303 D43 -2.98148 0.00000 -0.00006 -0.00297 -0.00303 -2.98451 D44 0.15971 0.00001 -0.00006 -0.00280 -0.00286 0.15685 D45 -3.13052 0.00000 0.00000 -0.00019 -0.00019 -3.13072 D46 0.02479 0.00000 -0.00001 -0.00047 -0.00048 0.02431 D47 0.01147 0.00000 0.00000 -0.00036 -0.00036 0.01110 D48 -3.11640 0.00000 -0.00001 -0.00064 -0.00065 -3.11705 D49 3.13027 0.00001 0.00000 0.00075 0.00075 3.13102 D50 -0.00602 0.00000 0.00000 -0.00003 -0.00003 -0.00604 D51 -0.01170 0.00002 0.00000 0.00091 0.00091 -0.01079 D52 3.13519 0.00000 0.00000 0.00014 0.00014 3.13533 D53 -0.00471 0.00000 0.00000 0.00028 0.00028 -0.00443 D54 -3.13935 0.00000 0.00000 0.00016 0.00016 -3.13919 D55 3.12323 0.00000 0.00001 0.00056 0.00057 3.12380 D56 -0.01140 0.00001 0.00000 0.00044 0.00045 -0.01096 D57 -0.00220 -0.00002 0.00001 -0.00074 -0.00073 -0.00293 D58 -3.13888 0.00001 -0.00001 0.00050 0.00049 -3.13838 D59 3.13241 -0.00002 0.00001 -0.00062 -0.00061 3.13180 D60 -0.00427 0.00001 0.00000 0.00062 0.00062 -0.00365 D61 0.00200 0.00003 -0.00001 0.00128 0.00127 0.00327 D62 -3.13738 0.00002 -0.00001 0.00067 0.00066 -3.13672 D63 3.13868 0.00000 0.00000 0.00004 0.00004 3.13872 D64 -0.00071 -0.00001 0.00001 -0.00057 -0.00057 -0.00127 D65 0.00513 -0.00003 0.00001 -0.00139 -0.00138 0.00374 D66 3.14138 -0.00001 0.00001 -0.00061 -0.00060 3.14078 D67 -3.13867 -0.00002 0.00000 -0.00078 -0.00078 -3.13944 D68 -0.00241 0.00000 0.00000 0.00001 0.00001 -0.00241 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011854 0.001800 NO RMS Displacement 0.003418 0.001200 NO Predicted change in Energy=-3.698154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340360 0.838223 -0.091041 2 6 0 0.342668 0.951473 1.298230 3 6 0 1.221215 0.192049 2.091500 4 6 0 2.094068 -0.698932 1.438461 5 6 0 2.093308 -0.812691 0.051465 6 6 0 1.217833 -0.044065 -0.721913 7 1 0 1.218119 -0.137551 -1.804495 8 1 0 2.774974 -1.509010 -0.430223 9 1 0 2.771235 -1.316471 2.021658 10 6 0 1.186048 0.365764 3.550411 11 6 0 2.042803 -0.142932 4.455042 12 6 0 1.977724 0.125196 5.900896 13 6 0 1.037833 -0.374524 6.724277 14 6 0 0.940684 -0.195115 8.179709 15 6 0 1.747778 0.702424 8.904409 16 6 0 1.621736 0.822586 10.285122 17 6 0 0.682983 0.054108 10.980314 18 6 0 -0.131309 -0.834147 10.277125 19 6 0 -0.003608 -0.953710 8.894227 20 1 0 -0.641138 -1.648723 8.352294 21 1 0 -0.868292 -1.434233 10.804471 22 1 0 0.585255 0.152698 12.058015 23 1 0 2.254533 1.524128 10.822678 24 1 0 2.471860 1.320898 8.381603 25 1 0 0.251729 -0.985446 6.280742 26 1 0 2.833272 0.657054 6.322041 27 1 0 2.929140 -0.680909 4.112924 28 1 0 0.367109 0.981109 3.922533 29 1 0 -0.343136 1.642180 1.783780 30 1 0 -0.348104 1.438572 -0.680054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393881 0.000000 3 C 2.440683 1.406359 0.000000 4 C 2.788855 2.410581 1.407899 0.000000 5 C 2.412188 2.780546 2.435528 1.391654 0.000000 6 C 1.395131 2.416193 2.823306 2.421540 1.398341 7 H 2.158361 3.402836 3.909914 3.405760 2.160175 8 H 3.398807 3.867510 3.415678 2.147520 1.086992 9 H 3.874965 3.400713 2.164041 1.086291 2.143605 10 C 3.768100 2.475210 1.469637 2.533458 3.801908 11 C 4.952559 3.748818 2.524588 3.067820 4.454505 12 C 6.252413 4.953854 3.884362 4.539388 5.925271 13 C 6.957426 5.628810 4.670894 5.400066 6.769966 14 C 8.356642 7.001931 6.106953 6.857736 8.232757 15 C 9.105899 7.738884 6.852261 7.604216 8.988303 16 C 10.454995 9.078373 8.227602 8.988966 10.374211 17 C 11.104374 9.729533 8.906162 9.674976 11.053510 18 C 10.512761 9.166986 8.359835 9.115512 10.464870 19 C 9.168662 7.838928 7.006429 7.749425 9.089080 20 H 8.856531 7.582131 6.786334 7.495634 8.779516 21 H 11.195404 9.875558 9.106410 9.850806 11.170700 22 H 12.170845 10.792120 9.986861 10.759958 12.139334 23 H 11.101522 9.731303 8.892449 9.645272 11.022965 24 H 8.749969 7.405681 6.511821 7.240833 8.607364 25 H 6.628215 5.346527 4.458266 5.188832 6.498088 26 H 6.882954 5.615021 4.551091 5.121959 6.482887 27 H 5.165546 4.156562 2.786614 2.801861 4.148667 28 H 4.016205 2.624583 2.169053 3.460568 4.602461 29 H 2.151387 1.087733 2.155171 3.397059 3.868277 30 H 1.086894 2.151289 3.420248 3.875724 3.400558 6 7 8 9 10 6 C 0.000000 7 H 1.086610 0.000000 8 H 2.157738 2.488638 0.000000 9 H 3.399891 4.294353 2.459432 0.000000 10 C 4.292054 5.378603 4.678131 2.771248 0.000000 11 C 5.243206 6.313630 5.125237 2.798064 1.345792 12 C 6.668410 7.747198 6.587056 4.213852 2.491867 13 C 7.455693 8.533968 7.449267 5.099663 3.262425 14 C 8.907216 9.988223 8.900666 6.521498 4.669602 15 C 9.669756 10.754847 9.647846 7.245389 5.393902 16 C 11.048486 12.134398 11.026555 8.612882 6.764232 17 C 11.714855 12.797438 11.705559 9.300365 7.453432 18 C 11.109602 12.176688 11.115269 8.764138 6.958727 19 C 9.735991 10.799138 9.745473 7.420481 5.631399 20 H 9.400635 10.435556 9.424539 7.199419 5.518590 21 H 11.795848 12.846032 11.810899 9.507777 7.751238 22 H 12.797087 13.879983 12.787190 10.376195 8.531451 23 H 11.696648 12.778139 11.666129 9.262501 7.441057 24 H 9.290303 10.366076 9.260051 6.891607 5.089795 25 H 7.131391 8.186812 7.188736 4.959564 3.186444 26 H 7.260751 8.323503 7.091424 4.732012 3.237303 27 H 5.168152 6.183743 4.620574 2.191408 2.109577 28 H 4.831727 5.896987 5.562822 3.830407 1.089856 29 H 3.399786 4.298916 4.955241 4.302267 2.662447 30 H 2.156878 2.490298 4.301659 4.961833 4.626163 11 12 13 14 15 11 C 0.000000 12 C 1.471945 0.000000 13 C 2.492595 1.345760 0.000000 14 C 3.884654 2.524091 1.469662 0.000000 15 C 4.538561 3.067109 2.533144 1.407895 0.000000 16 C 5.924471 4.453596 3.801793 2.435634 1.391651 17 C 6.668366 5.242317 4.292260 2.823457 2.421462 18 C 6.253095 4.951741 3.768405 2.440632 2.788614 19 C 4.954949 3.748299 2.475629 1.406304 2.410443 20 H 4.965835 4.001822 2.663262 2.155208 3.397005 21 H 7.103323 5.880194 4.626476 3.420115 3.875482 22 H 7.747067 6.312673 5.378805 3.910059 3.405714 23 H 6.585644 5.124214 4.677834 3.415741 2.147499 24 H 4.212455 2.797817 2.770852 2.164153 1.086338 25 H 2.692760 2.087311 1.089912 2.169184 3.459870 26 H 2.179565 1.091878 2.109395 2.785500 2.801603 27 H 1.091814 2.179872 3.238839 4.552877 5.125188 28 H 2.086860 2.690834 3.183926 4.453767 5.177162 29 H 4.001870 4.963695 5.512048 6.777296 7.480536 30 H 5.881054 7.102347 7.748049 9.100841 9.838526 16 17 18 19 20 16 C 0.000000 17 C 1.398251 0.000000 18 C 2.412052 1.395186 0.000000 19 C 2.780569 2.416374 1.393919 0.000000 20 H 3.868306 3.399914 2.151379 1.087740 0.000000 21 H 3.400470 2.156974 1.086895 2.151189 2.471999 22 H 2.160137 1.086605 2.158448 3.403006 4.299014 23 H 1.086996 2.157678 3.398725 3.867533 4.955269 24 H 2.143457 3.399725 3.874753 3.400672 4.302355 25 H 4.602278 4.832456 4.017547 2.626121 2.351271 26 H 4.147437 5.165926 5.162858 4.154346 4.637893 27 H 6.485817 7.262679 6.883836 5.615718 5.626349 28 H 6.487046 7.125404 6.627550 5.347775 5.249320 29 H 8.763861 9.388882 8.849517 7.577095 7.352837 30 H 11.157724 11.787454 11.192498 9.874642 9.549899 21 22 23 24 25 21 H 0.000000 22 H 2.490486 0.000000 23 H 4.301659 2.488648 0.000000 24 H 4.961618 4.294179 2.459142 0.000000 25 H 4.681879 5.897753 5.562227 3.829076 0.000000 26 H 6.177964 6.181371 4.619793 2.193879 3.060045 27 H 7.730769 8.325452 7.094933 4.736872 3.458425 28 H 7.397376 8.180460 7.174207 4.942544 3.072751 29 H 9.545311 10.423068 9.405503 7.180438 5.242227 30 H 11.849808 12.836784 11.793808 9.491032 7.395157 26 27 28 29 30 26 H 0.000000 27 H 2.584479 0.000000 28 H 3.456098 3.059829 0.000000 29 H 5.626353 4.639983 2.348558 0.000000 30 H 7.730541 6.181033 4.680236 2.472239 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3717503 0.1467303 0.1454202 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0608946367 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000048 0.000112 0.000039 Rot= 1.000000 -0.000005 -0.000006 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104964490 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014402 0.000002949 -0.000001855 2 6 -0.000006716 -0.000005266 0.000016635 3 6 -0.000010137 0.000011607 -0.000024540 4 6 0.000016208 -0.000017465 -0.000005422 5 6 -0.000008111 0.000005438 -0.000000988 6 6 0.000009406 -0.000007292 0.000009672 7 1 -0.000000340 -0.000001972 0.000001494 8 1 0.000001193 -0.000000912 -0.000003426 9 1 -0.000003496 0.000005809 0.000000534 10 6 -0.003367901 -0.004457833 0.000686713 11 6 0.003436318 0.009084223 -0.001532540 12 6 0.003187028 -0.009119514 0.001842524 13 6 -0.003255237 0.004500773 -0.000985627 14 6 0.000016756 0.000002299 0.000010546 15 6 0.000000118 -0.000001156 -0.000015710 16 6 -0.000005027 -0.000015092 0.000007852 17 6 -0.000000224 0.000029164 0.000001053 18 6 0.000004646 -0.000021866 -0.000001788 19 6 -0.000003676 0.000005544 -0.000001129 20 1 0.000000718 -0.000000304 0.000004027 21 1 0.000005590 -0.000002649 0.000003641 22 1 -0.000002099 -0.000003304 -0.000001120 23 1 0.000009303 -0.000001431 -0.000004406 24 1 -0.000002013 0.000005827 0.000000391 25 1 0.000002034 -0.000000288 0.000000836 26 1 0.000002136 0.000008694 -0.000004516 27 1 -0.000005033 -0.000007331 -0.000004346 28 1 -0.000005398 -0.000003213 -0.000000106 29 1 -0.000000474 0.000003104 -0.000000737 30 1 -0.000001169 0.000001453 0.000002338 ------------------------------------------------------------------- Cartesian Forces: Max 0.009119514 RMS 0.001689558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005822150 RMS 0.000684481 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-07 DEPred=-3.70D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 9.54D-03 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00215 0.00223 0.01150 0.01796 0.01889 Eigenvalues --- 0.02006 0.02041 0.02057 0.02066 0.02083 Eigenvalues --- 0.02099 0.02111 0.02131 0.02139 0.02159 Eigenvalues --- 0.02164 0.02180 0.02206 0.02326 0.02372 Eigenvalues --- 0.02430 0.02504 0.02613 0.02763 0.02832 Eigenvalues --- 0.02959 0.12784 0.13693 0.14987 0.15522 Eigenvalues --- 0.15760 0.15906 0.15976 0.15998 0.16000 Eigenvalues --- 0.16004 0.16017 0.16041 0.16069 0.16151 Eigenvalues --- 0.17703 0.20500 0.21118 0.21729 0.21936 Eigenvalues --- 0.22059 0.22172 0.22506 0.23003 0.23548 Eigenvalues --- 0.25812 0.27238 0.34113 0.34789 0.34854 Eigenvalues --- 0.35022 0.35055 0.35078 0.35107 0.35158 Eigenvalues --- 0.35169 0.35175 0.35191 0.35214 0.35238 Eigenvalues --- 0.35387 0.35549 0.37035 0.39406 0.41101 Eigenvalues --- 0.41414 0.42019 0.42217 0.43431 0.44626 Eigenvalues --- 0.45274 0.45356 0.46123 0.46359 0.47116 Eigenvalues --- 0.47668 0.55664 0.565451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.18419406D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92156 0.07844 Iteration 1 RMS(Cart)= 0.00024401 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.00000 -0.00001 0.00001 0.00001 2.63406 R2 2.63642 0.00001 0.00000 0.00002 0.00002 2.63644 R3 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R4 2.65763 -0.00001 0.00001 -0.00003 -0.00002 2.65761 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66054 0.00001 0.00000 0.00002 0.00003 2.66057 R7 2.77721 0.00001 -0.00001 0.00003 0.00003 2.77724 R8 2.62985 -0.00001 -0.00001 0.00000 -0.00001 2.62983 R9 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R10 2.64248 -0.00001 0.00000 -0.00002 -0.00002 2.64246 R11 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54318 0.00000 -0.00001 0.00000 0.00000 2.54318 R14 2.05953 0.00000 0.00001 0.00000 0.00000 2.05953 R15 2.78157 0.00000 -0.00001 0.00003 0.00002 2.78159 R16 2.06323 0.00000 0.00001 -0.00001 0.00000 2.06323 R17 2.54312 0.00000 0.00000 -0.00002 -0.00001 2.54311 R18 2.06335 0.00000 0.00001 0.00000 0.00001 2.06336 R19 2.77726 0.00000 0.00000 0.00002 0.00001 2.77727 R20 2.05964 0.00000 0.00001 -0.00002 -0.00001 2.05963 R21 2.66054 -0.00001 0.00000 -0.00002 -0.00003 2.66051 R22 2.65753 0.00001 0.00000 0.00001 0.00001 2.65754 R23 2.62984 0.00000 0.00000 0.00001 0.00001 2.62985 R24 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R25 2.64231 0.00000 0.00000 -0.00001 -0.00001 2.64230 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63652 0.00001 -0.00001 0.00002 0.00002 2.63654 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63412 0.00000 0.00001 -0.00001 0.00000 2.63412 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09560 0.00000 0.00000 -0.00001 -0.00002 2.09558 A2 2.09013 0.00000 -0.00001 0.00001 0.00000 2.09013 A3 2.09746 0.00000 0.00001 0.00001 0.00001 2.09747 A4 2.11689 -0.00001 0.00000 -0.00003 -0.00003 2.11686 A5 2.08916 0.00000 0.00000 0.00001 0.00001 2.08917 A6 2.07712 0.00001 0.00000 0.00002 0.00002 2.07715 A7 2.05713 0.00001 0.00000 0.00005 0.00005 2.05719 A8 2.07278 -0.00001 0.00000 -0.00002 -0.00002 2.07276 A9 2.15327 -0.00001 0.00000 -0.00003 -0.00003 2.15324 A10 2.11026 -0.00001 0.00001 -0.00004 -0.00003 2.11023 A11 2.09118 0.00000 0.00001 -0.00002 -0.00002 2.09117 A12 2.08167 0.00001 -0.00002 0.00006 0.00005 2.08172 A13 2.10206 0.00000 -0.00001 0.00000 -0.00001 2.10205 A14 2.08711 0.00000 0.00000 0.00002 0.00002 2.08713 A15 2.09399 0.00000 0.00001 -0.00001 -0.00001 2.09399 A16 2.08437 0.00001 0.00001 0.00003 0.00004 2.08441 A17 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A18 2.09851 -0.00001 -0.00001 -0.00003 -0.00004 2.09848 A19 2.22355 -0.00001 0.00000 -0.00002 -0.00002 2.22352 A20 2.00829 0.00000 0.00000 0.00000 0.00000 2.00829 A21 2.05135 0.00000 0.00000 0.00002 0.00002 2.05137 A22 2.16914 0.00010 0.00002 -0.00004 -0.00003 2.16911 A23 2.08567 0.00036 -0.00003 0.00005 0.00001 2.08569 A24 2.01911 -0.00010 0.00001 0.00004 0.00005 2.01915 A25 2.17029 0.00011 0.00002 0.00000 0.00002 2.17031 A26 2.01857 -0.00011 0.00001 -0.00004 -0.00003 2.01854 A27 2.08533 0.00036 -0.00003 0.00007 0.00003 2.08537 A28 2.22276 0.00000 0.00001 -0.00004 -0.00003 2.22272 A29 2.05204 0.00000 0.00000 0.00002 0.00002 2.05206 A30 2.00838 0.00000 -0.00001 0.00003 0.00002 2.00840 A31 2.15278 0.00000 -0.00002 0.00000 -0.00002 2.15277 A32 2.07339 0.00000 0.00001 0.00000 0.00000 2.07339 A33 2.05701 0.00000 0.00001 0.00001 0.00001 2.05703 A34 2.11043 0.00000 0.00000 -0.00002 -0.00002 2.11041 A35 2.09131 0.00000 -0.00001 0.00003 0.00002 2.09132 A36 2.08138 0.00000 0.00001 -0.00001 0.00000 2.08138 A37 2.10207 0.00000 -0.00001 0.00003 0.00002 2.10209 A38 2.08708 -0.00001 0.00001 -0.00006 -0.00005 2.08703 A39 2.09402 0.00000 0.00000 0.00003 0.00003 2.09405 A40 2.08422 0.00000 0.00001 -0.00001 0.00000 2.08422 A41 2.09859 0.00001 -0.00001 0.00005 0.00004 2.09863 A42 2.10036 -0.00001 0.00000 -0.00004 -0.00004 2.10032 A43 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09573 A44 2.09753 0.00000 -0.00001 -0.00001 -0.00001 2.09752 A45 2.08991 0.00000 0.00001 0.00002 0.00003 2.08994 A46 2.11684 0.00000 -0.00001 0.00001 0.00000 2.11684 A47 2.07725 0.00000 0.00000 0.00001 0.00002 2.07727 A48 2.08908 0.00000 0.00001 -0.00003 -0.00002 2.08906 D1 0.00335 0.00000 0.00007 -0.00008 -0.00001 0.00334 D2 3.14024 0.00000 0.00000 -0.00014 -0.00014 3.14010 D3 -3.13965 0.00000 0.00005 0.00006 0.00011 -3.13953 D4 -0.00276 0.00000 -0.00002 0.00000 -0.00002 -0.00278 D5 0.00292 0.00000 -0.00006 0.00010 0.00004 0.00296 D6 3.13907 0.00000 -0.00002 0.00006 0.00004 3.13911 D7 -3.13726 0.00000 -0.00004 -0.00004 -0.00008 -3.13734 D8 -0.00112 0.00000 0.00000 -0.00008 -0.00008 -0.00120 D9 -0.00979 0.00000 -0.00004 0.00001 -0.00003 -0.00982 D10 3.13060 0.00000 -0.00004 -0.00002 -0.00006 3.13054 D11 3.13647 0.00000 0.00003 0.00007 0.00010 3.13658 D12 -0.00633 0.00000 0.00003 0.00004 0.00007 -0.00625 D13 0.01022 0.00000 0.00000 0.00003 0.00003 0.01025 D14 -3.11894 0.00000 0.00001 -0.00003 -0.00002 -3.11896 D15 -3.13011 0.00000 0.00000 0.00006 0.00006 -3.13005 D16 0.02392 0.00000 0.00001 0.00000 0.00001 0.02393 D17 -2.99278 0.00000 0.00018 -0.00007 0.00011 -2.99268 D18 0.14654 0.00000 0.00017 -0.00008 0.00009 0.14662 D19 0.14753 0.00000 0.00018 -0.00010 0.00008 0.14761 D20 -2.99634 0.00000 0.00016 -0.00011 0.00006 -2.99628 D21 -0.00426 0.00000 0.00001 0.00000 0.00001 -0.00425 D22 -3.13943 0.00000 0.00002 -0.00006 -0.00003 -3.13947 D23 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D24 -0.01021 0.00000 0.00002 0.00000 0.00001 -0.01020 D25 -0.00247 0.00000 0.00002 -0.00006 -0.00004 -0.00251 D26 -3.13862 0.00000 -0.00002 -0.00002 -0.00004 -3.13866 D27 3.13268 0.00000 0.00001 -0.00001 0.00000 3.13268 D28 -0.00347 0.00000 -0.00004 0.00003 0.00000 -0.00347 D29 3.09143 0.00146 -0.00006 0.00005 -0.00001 3.09142 D30 0.10220 -0.00147 -0.00002 -0.00025 -0.00027 0.10193 D31 -0.04784 0.00146 -0.00004 0.00006 0.00001 -0.04783 D32 -3.03707 -0.00147 -0.00001 -0.00024 -0.00025 -3.03732 D33 1.25664 -0.00582 0.00000 0.00000 0.00000 1.25664 D34 -2.02996 -0.00296 -0.00002 0.00018 0.00016 -2.02980 D35 -2.03207 -0.00295 -0.00003 0.00028 0.00025 -2.03182 D36 0.96452 -0.00009 -0.00006 0.00047 0.00041 0.96493 D37 3.09537 0.00146 -0.00009 0.00001 -0.00008 3.09529 D38 -0.04448 0.00146 0.00002 0.00007 0.00008 -0.04439 D39 0.10397 -0.00147 -0.00007 -0.00017 -0.00024 0.10373 D40 -3.03588 -0.00147 0.00004 -0.00012 -0.00008 -3.03596 D41 0.15879 0.00000 0.00034 -0.00002 0.00032 0.15911 D42 -2.98303 0.00000 0.00033 -0.00001 0.00032 -2.98271 D43 -2.98451 0.00000 0.00024 -0.00008 0.00016 -2.98435 D44 0.15685 0.00000 0.00022 -0.00007 0.00016 0.15701 D45 -3.13072 0.00000 0.00002 0.00000 0.00002 -3.13070 D46 0.02431 0.00000 0.00004 0.00002 0.00006 0.02437 D47 0.01110 0.00000 0.00003 -0.00001 0.00002 0.01112 D48 -3.11705 0.00000 0.00005 0.00001 0.00006 -3.11699 D49 3.13102 0.00000 -0.00006 0.00003 -0.00003 3.13099 D50 -0.00604 0.00000 0.00000 0.00001 0.00001 -0.00603 D51 -0.01079 0.00000 -0.00007 0.00004 -0.00003 -0.01082 D52 3.13533 0.00000 -0.00001 0.00002 0.00001 3.13534 D53 -0.00443 0.00000 -0.00002 -0.00011 -0.00013 -0.00455 D54 -3.13919 0.00000 -0.00001 -0.00008 -0.00010 -3.13928 D55 3.12380 0.00000 -0.00004 -0.00013 -0.00017 3.12363 D56 -0.01096 0.00000 -0.00004 -0.00010 -0.00014 -0.01109 D57 -0.00293 0.00001 0.00006 0.00019 0.00025 -0.00268 D58 -3.13838 0.00000 -0.00004 0.00010 0.00006 -3.13832 D59 3.13180 0.00001 0.00005 0.00017 0.00022 3.13202 D60 -0.00365 0.00000 -0.00005 0.00008 0.00003 -0.00362 D61 0.00327 -0.00001 -0.00010 -0.00016 -0.00026 0.00301 D62 -3.13672 0.00000 -0.00005 -0.00011 -0.00016 -3.13688 D63 3.13872 0.00000 0.00000 -0.00007 -0.00007 3.13865 D64 -0.00127 0.00000 0.00004 -0.00002 0.00002 -0.00125 D65 0.00374 0.00000 0.00011 0.00005 0.00016 0.00390 D66 3.14078 0.00000 0.00005 0.00007 0.00011 3.14089 D67 -3.13944 0.00000 0.00006 0.00000 0.00006 -3.13938 D68 -0.00241 0.00000 0.00000 0.00002 0.00001 -0.00239 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.622252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4079 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4696 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3458 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4719 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3458 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0919 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4697 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4079 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4063 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0688 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7557 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1754 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.289 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0104 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.865 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7616 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3734 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9092 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8158 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2711 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4394 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5826 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.977 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4257 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3376 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2359 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3998 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.0664 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5337 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2827 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.5003 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 115.6862 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3486 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.6554 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4807 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3546 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5735 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0718 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3454 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7964 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8582 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9186 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.823 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.254 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4396 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5806 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9786 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4171 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2404 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3415 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0771 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1797 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7431 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2861 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0179 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1918 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9224 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8885 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1579 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1674 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8554 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7519 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.064 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5609 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3699 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7067 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3625 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5855 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.7021 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3419 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.3705 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -171.4739 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.3959 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 8.4528 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.6774 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.244 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8763 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.0474 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.585 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1414 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8297 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.4895 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1988 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.1257 -DE/DX = 0.0015 ! ! D30 D(3,10,11,27) 5.8555 -DE/DX = -0.0015 ! ! D31 D(28,10,11,12) -2.7413 -DE/DX = 0.0015 ! ! D32 D(28,10,11,27) -174.0115 -DE/DX = -0.0015 ! ! D33 D(10,11,12,13) 72.0001 -DE/DX = -0.0058 ! ! D34 D(10,11,12,26) -116.3083 -DE/DX = -0.003 ! ! D35 D(27,11,12,13) -116.4289 -DE/DX = -0.003 ! ! D36 D(27,11,12,26) 55.2628 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.3515 -DE/DX = 0.0015 ! ! D38 D(11,12,13,25) -2.5484 -DE/DX = 0.0015 ! ! D39 D(26,12,13,14) 5.9569 -DE/DX = -0.0015 ! ! D40 D(26,12,13,25) -173.943 -DE/DX = -0.0015 ! ! D41 D(12,13,14,15) 9.0979 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -170.9152 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.0 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 8.9869 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.3768 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.3931 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.6362 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.5939 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3942 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3463 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.6182 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6412 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.2536 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8621 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 178.9808 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.6277 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.168 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8162 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.4389 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2093 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1876 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7208 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8354 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.073 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2144 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9532 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8768 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01571473 RMS(Int)= 0.00369227 Iteration 2 RMS(Cart)= 0.00012344 RMS(Int)= 0.00369186 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00369186 Iteration 1 RMS(Cart)= 0.00801757 RMS(Int)= 0.00187254 Iteration 2 RMS(Cart)= 0.00407827 RMS(Int)= 0.00209324 Iteration 3 RMS(Cart)= 0.00207041 RMS(Int)= 0.00234423 Iteration 4 RMS(Cart)= 0.00105002 RMS(Int)= 0.00249641 Iteration 5 RMS(Cart)= 0.00053226 RMS(Int)= 0.00257867 Iteration 6 RMS(Cart)= 0.00026973 RMS(Int)= 0.00262153 Iteration 7 RMS(Cart)= 0.00013667 RMS(Int)= 0.00264353 Iteration 8 RMS(Cart)= 0.00006925 RMS(Int)= 0.00265475 Iteration 9 RMS(Cart)= 0.00003508 RMS(Int)= 0.00266045 Iteration 10 RMS(Cart)= 0.00001777 RMS(Int)= 0.00266335 Iteration 11 RMS(Cart)= 0.00000901 RMS(Int)= 0.00266481 Iteration 12 RMS(Cart)= 0.00000456 RMS(Int)= 0.00266556 Iteration 13 RMS(Cart)= 0.00000231 RMS(Int)= 0.00266593 Iteration 14 RMS(Cart)= 0.00000117 RMS(Int)= 0.00266613 Iteration 15 RMS(Cart)= 0.00000059 RMS(Int)= 0.00266622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372952 0.859314 -0.110195 2 6 0 0.362441 0.974019 1.278927 3 6 0 1.216117 0.197138 2.082413 4 6 0 2.077143 -0.712773 1.439791 5 6 0 2.089159 -0.828009 0.052969 6 6 0 1.238565 -0.041943 -0.730618 7 1 0 1.248768 -0.136588 -1.813054 8 1 0 2.761269 -1.539039 -0.420631 9 1 0 2.734758 -1.343751 2.030956 10 6 0 1.168711 0.373207 3.540714 11 6 0 2.004748 -0.152325 4.455087 12 6 0 1.939940 0.134787 5.897327 13 6 0 1.019638 -0.381827 6.732356 14 6 0 0.934789 -0.200181 8.188291 15 6 0 1.730834 0.716228 8.901514 16 6 0 1.617533 0.837799 10.283217 17 6 0 0.702725 0.051976 10.990880 18 6 0 -0.100381 -0.855357 10.299222 19 6 0 0.014528 -0.976289 8.915318 20 1 0 -0.614230 -1.686134 8.382411 21 1 0 -0.818727 -1.469226 10.836382 22 1 0 0.614782 0.151697 12.069322 23 1 0 2.241459 1.553998 10.811771 24 1 0 2.435951 1.348239 8.369013 25 1 0 0.241586 -1.010278 6.299197 26 1 0 2.794974 0.672094 6.312577 27 1 0 2.889873 -0.695869 4.118671 28 1 0 0.358837 1.006022 3.903312 29 1 0 -0.313880 1.679625 1.756322 30 1 0 -0.296185 1.473443 -0.707261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393889 0.000000 3 C 2.440682 1.406377 0.000000 4 C 2.788939 2.410674 1.407930 0.000000 5 C 2.412270 2.780617 2.435523 1.391654 0.000000 6 C 1.395161 2.416204 2.823261 2.421549 1.398363 7 H 2.158380 3.402847 3.909872 3.405758 2.160175 8 H 3.398900 3.867600 3.415704 2.147537 1.087011 9 H 3.875067 3.400808 2.164084 1.086309 2.143647 10 C 3.768112 2.475223 1.469657 2.533472 3.801909 11 C 4.952572 3.748843 2.524609 3.067793 4.454472 12 C 6.250657 4.952013 3.883475 4.539472 5.925012 13 C 6.984206 5.657749 4.689966 5.407318 6.779172 14 C 8.384692 7.031760 6.125256 6.863671 8.240765 15 C 9.114560 7.748728 6.858172 7.605214 8.989428 16 C 10.467687 9.092363 8.235580 8.990089 10.375709 17 C 11.135277 9.761557 8.924429 9.679729 11.060491 18 C 10.560308 9.215560 8.387900 9.124224 10.477621 19 C 9.217255 7.889184 7.036288 7.759338 9.103149 20 H 8.920661 7.647862 6.825457 7.509388 8.799108 21 H 11.254765 9.935268 9.140532 9.861754 11.186999 22 H 12.202452 10.824625 10.005100 10.764420 12.146042 23 H 11.102399 9.733561 8.893486 9.643613 11.020390 24 H 8.740250 7.396540 6.506487 7.238137 8.603075 25 H 6.677794 5.399551 4.493198 5.203038 6.516296 26 H 6.866822 5.598752 4.540118 5.116365 6.475429 27 H 5.161084 4.152178 2.783032 2.799502 4.145906 28 H 4.016212 2.624583 2.169077 3.460602 4.602481 29 H 2.151403 1.087748 2.155224 3.397168 3.868363 30 H 1.086916 2.151314 3.420276 3.875830 3.400661 6 7 8 9 10 6 C 0.000000 7 H 1.086614 0.000000 8 H 2.157780 2.488647 0.000000 9 H 3.399939 4.294393 2.459496 0.000000 10 C 4.292028 5.378581 4.678160 2.771249 0.000000 11 C 5.243163 6.313584 5.125225 2.798004 1.345816 12 C 6.667294 7.746052 6.587326 4.215049 2.491036 13 C 7.473917 8.551998 7.452359 5.096087 3.283120 14 C 8.925483 10.006474 8.901804 6.516166 4.688653 15 C 9.674457 10.759258 9.646265 7.242648 5.401094 16 C 11.055412 12.141054 11.024059 8.608552 6.773377 17 C 11.734115 12.816958 11.704338 9.292871 7.471633 18 C 11.140547 12.208360 11.116282 8.754472 6.985513 19 C 9.768078 10.831731 9.747883 7.411419 5.660358 20 H 9.443702 10.479473 9.429167 7.188459 5.555340 21 H 11.834909 12.886375 11.812772 9.496238 7.782752 22 H 12.816593 13.899834 12.785340 10.368194 8.549447 23 H 11.695280 12.776139 11.662073 9.259753 7.444013 24 H 9.282759 10.358020 9.257432 6.892537 5.086163 25 H 7.165887 8.221092 7.196144 4.954291 3.222238 26 H 7.248370 8.310872 7.087055 4.732816 3.227583 27 H 5.164304 6.179917 4.618738 2.191430 2.106978 28 H 4.831714 5.896980 5.562868 3.830425 1.089875 29 H 3.399816 4.298947 4.955347 4.302374 2.662491 30 H 2.156942 2.490353 4.301770 4.961958 4.626200 11 12 13 14 15 11 C 0.000000 12 C 1.471967 0.000000 13 C 2.491800 1.345779 0.000000 14 C 3.883801 2.524094 1.469674 0.000000 15 C 4.538736 3.067073 2.533134 1.407899 0.000000 16 C 5.924304 4.453561 3.801787 2.435623 1.391661 17 C 6.667352 5.242313 4.292277 2.823462 2.421505 18 C 6.251379 4.951765 3.768449 2.440669 2.788694 19 C 4.953136 3.748330 2.475673 1.406340 2.410500 20 H 4.963416 4.001898 2.663349 2.155273 3.397078 21 H 7.101208 5.880252 4.626559 3.420187 3.875588 22 H 7.746031 6.312674 5.378825 3.910067 3.405770 23 H 6.585970 5.124143 4.677809 3.415726 2.147483 24 H 4.213839 2.797807 2.770869 2.164198 1.086363 25 H 2.691759 2.087362 1.089928 2.169208 3.459875 26 H 2.180457 1.091886 2.106842 2.781988 2.799453 27 H 1.091816 2.180821 3.229203 4.542011 5.119861 28 H 2.086923 2.689802 3.219670 4.488618 5.191182 29 H 4.001926 4.961265 5.548763 6.816383 7.494182 30 H 5.881093 7.100199 7.779545 9.134942 9.849402 16 17 18 19 20 16 C 0.000000 17 C 1.398277 0.000000 18 C 2.412108 1.395214 0.000000 19 C 2.780592 2.416382 1.393922 0.000000 20 H 3.868342 3.399927 2.151371 1.087753 0.000000 21 H 3.400547 2.157021 1.086920 2.151229 2.472011 22 H 2.160188 1.086607 2.158441 3.402998 4.299000 23 H 1.087012 2.157743 3.398811 3.867572 4.955322 24 H 2.143487 3.399787 3.874858 3.400760 4.302465 25 H 4.602286 4.832486 4.017604 2.626176 2.351380 26 H 4.144853 5.162225 5.158442 4.149977 4.633371 27 H 6.478628 7.250527 6.867770 5.599470 5.607036 28 H 6.505060 7.159754 6.677071 5.400770 5.315722 29 H 8.783335 9.431850 8.913634 7.642837 7.437984 30 H 11.173942 11.826448 11.251858 9.934373 9.628407 21 22 23 24 25 21 H 0.000000 22 H 2.490478 0.000000 23 H 4.301770 2.488767 0.000000 24 H 4.961748 4.294258 2.459112 0.000000 25 H 4.681981 5.897779 5.562224 3.829096 0.000000 26 H 6.173240 6.177714 4.618103 2.194310 3.057834 27 H 7.712291 8.313077 7.090835 4.738125 3.444847 28 H 7.455264 8.214566 7.181320 4.937003 3.133604 29 H 9.623805 10.466850 9.409926 7.169314 5.308656 30 H 11.924262 12.877031 11.795517 9.479398 7.453088 26 27 28 29 30 26 H 0.000000 27 H 2.587191 0.000000 28 H 3.442504 3.057606 0.000000 29 H 5.607099 4.635482 2.348586 0.000000 30 H 7.712040 6.176285 4.680269 2.472259 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3935836 0.1459734 0.1450920 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6613131924 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001947 0.002820 -0.000087 Rot= 1.000000 -0.000145 0.000000 -0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104174691 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025808 0.000009029 -0.000022436 2 6 0.000014521 -0.000025401 0.000043735 3 6 -0.000070318 -0.000065990 -0.000123981 4 6 0.000000291 0.000017097 0.000023759 5 6 -0.000005964 0.000017209 -0.000024092 6 6 -0.000009439 -0.000000596 0.000029199 7 1 -0.000005374 -0.000004968 0.000002175 8 1 -0.000006739 0.000011075 -0.000000982 9 1 -0.000034958 -0.000008279 0.000002191 10 6 -0.003624484 -0.004571697 0.000860402 11 6 0.004201688 0.011243690 -0.002812604 12 6 0.003828976 -0.011288271 0.003180307 13 6 -0.003495907 0.004617538 -0.001183574 14 6 -0.000073079 0.000088535 0.000096472 15 6 -0.000005420 -0.000040407 -0.000030571 16 6 -0.000010915 -0.000026036 0.000032032 17 6 0.000002804 -0.000002190 -0.000015951 18 6 0.000023146 0.000002192 0.000015934 19 6 0.000022628 0.000036553 -0.000037852 20 1 0.000001396 0.000013523 0.000002923 21 1 0.000014801 0.000008895 -0.000006975 22 1 0.000000002 0.000003379 -0.000003780 23 1 -0.000004380 -0.000006315 -0.000004430 24 1 -0.000021555 0.000007527 0.000003796 25 1 -0.000135641 0.000143708 0.000023998 26 1 -0.000228260 0.000835619 -0.000382681 27 1 -0.000268686 -0.000828963 0.000356403 28 1 -0.000134003 -0.000154389 -0.000029281 29 1 -0.000010720 -0.000023194 -0.000000645 30 1 0.000009782 -0.000008873 0.000006510 ------------------------------------------------------------------- Cartesian Forces: Max 0.011288271 RMS 0.002043524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006570182 RMS 0.000781694 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00215 0.00223 0.01150 0.01796 0.01889 Eigenvalues --- 0.02006 0.02046 0.02057 0.02065 0.02086 Eigenvalues --- 0.02100 0.02112 0.02131 0.02139 0.02160 Eigenvalues --- 0.02164 0.02181 0.02206 0.02326 0.02372 Eigenvalues --- 0.02430 0.02505 0.02613 0.02763 0.02834 Eigenvalues --- 0.02959 0.12750 0.13678 0.14986 0.15520 Eigenvalues --- 0.15756 0.15899 0.15971 0.15997 0.16000 Eigenvalues --- 0.16004 0.16017 0.16037 0.16069 0.16145 Eigenvalues --- 0.17699 0.20506 0.21117 0.21729 0.21936 Eigenvalues --- 0.22059 0.22172 0.22510 0.23004 0.23548 Eigenvalues --- 0.25812 0.27237 0.34109 0.34789 0.34854 Eigenvalues --- 0.35022 0.35055 0.35078 0.35107 0.35158 Eigenvalues --- 0.35169 0.35175 0.35191 0.35214 0.35238 Eigenvalues --- 0.35387 0.35549 0.37035 0.39404 0.41101 Eigenvalues --- 0.41414 0.42019 0.42217 0.43431 0.44626 Eigenvalues --- 0.45274 0.45356 0.46123 0.46359 0.47116 Eigenvalues --- 0.47668 0.55664 0.565451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09157495D-04 EMin= 2.14864167D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01168792 RMS(Int)= 0.00009801 Iteration 2 RMS(Cart)= 0.00031844 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003073 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000315 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000336 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00000 0.00000 0.00013 0.00013 2.63420 R2 2.63647 -0.00003 0.00000 -0.00011 -0.00011 2.63637 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65767 -0.00005 0.00000 -0.00034 -0.00034 2.65732 R5 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R6 2.66060 -0.00004 0.00000 -0.00019 -0.00019 2.66041 R7 2.77725 0.00007 0.00000 0.00094 0.00094 2.77819 R8 2.62984 0.00000 0.00000 0.00004 0.00004 2.62988 R9 2.05283 -0.00001 0.00000 -0.00007 -0.00007 2.05276 R10 2.64252 -0.00003 0.00000 -0.00010 -0.00010 2.64243 R11 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05414 R12 2.05340 0.00000 0.00000 0.00001 0.00001 2.05341 R13 2.54322 -0.00002 0.00000 -0.00127 -0.00127 2.54195 R14 2.05957 0.00000 0.00000 -0.00001 -0.00001 2.05955 R15 2.78162 0.00057 0.00000 0.00394 0.00394 2.78555 R16 2.06323 0.00009 0.00000 0.00027 0.00027 2.06350 R17 2.54315 -0.00002 0.00000 -0.00135 -0.00135 2.54181 R18 2.06337 0.00009 0.00000 0.00032 0.00032 2.06369 R19 2.77728 0.00006 0.00000 0.00090 0.00090 2.77818 R20 2.05967 0.00000 0.00000 -0.00004 -0.00004 2.05963 R21 2.66054 -0.00004 0.00000 -0.00028 -0.00028 2.66027 R22 2.65760 -0.00006 0.00000 -0.00026 -0.00026 2.65734 R23 2.62986 0.00002 0.00000 0.00005 0.00005 2.62991 R24 2.05293 -0.00001 0.00000 -0.00006 -0.00006 2.05287 R25 2.64236 -0.00004 0.00000 -0.00006 -0.00006 2.64230 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R27 2.63657 -0.00003 0.00000 -0.00011 -0.00011 2.63647 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63413 0.00000 0.00000 0.00007 0.00007 2.63420 R30 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R31 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 A1 2.09557 0.00000 0.00000 -0.00008 -0.00008 2.09549 A2 2.09013 0.00000 0.00000 0.00005 0.00005 2.09018 A3 2.09749 0.00000 0.00000 0.00003 0.00003 2.09752 A4 2.11686 0.00000 0.00000 -0.00002 -0.00002 2.11684 A5 2.08915 0.00000 0.00000 -0.00003 -0.00003 2.08912 A6 2.07716 0.00000 0.00000 0.00005 0.00005 2.07722 A7 2.05720 0.00001 0.00000 0.00016 0.00016 2.05736 A8 2.07276 -0.00001 0.00000 -0.00045 -0.00045 2.07230 A9 2.15323 -0.00001 0.00000 0.00030 0.00030 2.15352 A10 2.11022 0.00000 0.00000 -0.00010 -0.00010 2.11012 A11 2.09118 -0.00001 0.00000 0.00010 0.00010 2.09128 A12 2.08172 0.00001 0.00000 0.00001 0.00001 2.08173 A13 2.10205 0.00000 0.00000 0.00001 0.00001 2.10206 A14 2.08711 0.00001 0.00000 0.00005 0.00005 2.08716 A15 2.09400 0.00000 0.00000 -0.00005 -0.00005 2.09395 A16 2.08443 0.00000 0.00000 0.00003 0.00003 2.08445 A17 2.10027 0.00000 0.00000 0.00003 0.00003 2.10030 A18 2.09848 0.00000 0.00000 -0.00006 -0.00006 2.09842 A19 2.22352 -0.00001 0.00000 0.00056 0.00056 2.22408 A20 2.00827 -0.00004 0.00000 -0.00075 -0.00075 2.00753 A21 2.05139 0.00005 0.00000 0.00019 0.00019 2.05158 A22 2.16782 0.00046 0.00000 0.00125 0.00110 2.16892 A23 2.08136 0.00068 0.00000 0.00475 0.00461 2.08597 A24 2.02050 -0.00059 0.00000 -0.00113 -0.00129 2.01922 A25 2.16903 0.00046 0.00000 0.00132 0.00118 2.17021 A26 2.01987 -0.00059 0.00000 -0.00145 -0.00160 2.01827 A27 2.08109 0.00068 0.00000 0.00490 0.00476 2.08585 A28 2.22272 0.00001 0.00000 0.00074 0.00074 2.22345 A29 2.05208 0.00006 0.00000 0.00014 0.00014 2.05222 A30 2.00839 -0.00006 0.00000 -0.00088 -0.00088 2.00751 A31 2.15275 0.00003 0.00000 0.00059 0.00059 2.15334 A32 2.07339 -0.00003 0.00000 -0.00057 -0.00057 2.07282 A33 2.05704 0.00000 0.00000 -0.00003 -0.00003 2.05702 A34 2.11039 0.00000 0.00000 -0.00003 -0.00003 2.11037 A35 2.09134 0.00000 0.00000 0.00033 0.00033 2.09167 A36 2.08138 0.00000 0.00000 -0.00030 -0.00030 2.08108 A37 2.10209 0.00000 0.00000 0.00010 0.00010 2.10219 A38 2.08701 0.00000 0.00000 -0.00016 -0.00016 2.08685 A39 2.09407 0.00000 0.00000 0.00006 0.00006 2.09413 A40 2.08423 -0.00001 0.00000 -0.00012 -0.00012 2.08412 A41 2.09863 0.00001 0.00000 0.00014 0.00014 2.09877 A42 2.10030 0.00001 0.00000 -0.00002 -0.00002 2.10028 A43 2.09571 0.00000 0.00000 -0.00006 -0.00006 2.09565 A44 2.09753 0.00000 0.00000 0.00003 0.00003 2.09756 A45 2.08994 0.00000 0.00000 0.00003 0.00003 2.08997 A46 2.11684 0.00001 0.00000 0.00014 0.00014 2.11698 A47 2.07729 -0.00001 0.00000 0.00002 0.00002 2.07731 A48 2.08904 0.00000 0.00000 -0.00016 -0.00016 2.08889 D1 0.00334 0.00001 0.00000 -0.00039 -0.00039 0.00295 D2 3.14010 0.00001 0.00000 0.00004 0.00004 3.14013 D3 -3.13953 0.00000 0.00000 -0.00003 -0.00003 -3.13956 D4 -0.00278 0.00000 0.00000 0.00039 0.00039 -0.00238 D5 0.00296 0.00000 0.00000 0.00023 0.00023 0.00320 D6 3.13911 -0.00001 0.00000 0.00028 0.00028 3.13939 D7 -3.13734 0.00000 0.00000 -0.00013 -0.00013 -3.13747 D8 -0.00120 0.00000 0.00000 -0.00008 -0.00008 -0.00128 D9 -0.00982 -0.00001 0.00000 0.00048 0.00048 -0.00934 D10 3.13054 -0.00002 0.00000 0.00059 0.00059 3.13113 D11 3.13658 -0.00001 0.00000 0.00006 0.00006 3.13664 D12 -0.00625 -0.00002 0.00000 0.00017 0.00017 -0.00608 D13 0.01025 0.00001 0.00000 -0.00043 -0.00043 0.00982 D14 -3.11896 0.00002 0.00000 -0.00115 -0.00115 -3.12010 D15 -3.13005 0.00001 0.00000 -0.00055 -0.00055 -3.13060 D16 0.02393 0.00002 0.00000 -0.00127 -0.00127 0.02267 D17 -2.99268 -0.00006 0.00000 -0.00991 -0.00991 -3.00259 D18 0.14662 0.00007 0.00000 -0.00756 -0.00756 0.13907 D19 0.14761 -0.00007 0.00000 -0.00979 -0.00979 0.13782 D20 -2.99628 0.00007 0.00000 -0.00744 -0.00744 -3.00371 D21 -0.00425 0.00000 0.00000 0.00029 0.00029 -0.00396 D22 -3.13947 0.00000 0.00000 -0.00032 -0.00032 -3.13979 D23 3.12502 -0.00001 0.00000 0.00101 0.00101 3.12603 D24 -0.01020 -0.00001 0.00000 0.00040 0.00040 -0.00980 D25 -0.00251 0.00000 0.00000 -0.00019 -0.00019 -0.00270 D26 -3.13866 0.00000 0.00000 -0.00023 -0.00023 -3.13890 D27 3.13268 0.00000 0.00000 0.00043 0.00043 3.13311 D28 -0.00347 0.00000 0.00000 0.00038 0.00038 -0.00309 D29 3.07566 0.00184 0.00000 0.01242 0.01246 3.08812 D30 0.11768 -0.00179 0.00000 -0.02026 -0.02030 0.09738 D31 -0.06359 0.00170 0.00000 0.01002 0.01006 -0.05353 D32 -3.02157 -0.00193 0.00000 -0.02266 -0.02270 -3.04427 D33 1.31947 -0.00657 0.00000 0.00000 0.00000 1.31947 D34 -1.99792 -0.00293 0.00000 0.03199 0.03197 -1.96595 D35 -1.99994 -0.00293 0.00000 0.03220 0.03218 -1.96776 D36 0.96585 0.00071 0.00000 0.06419 0.06415 1.03000 D37 3.07953 0.00184 0.00000 0.01206 0.01210 3.09163 D38 -0.06015 0.00170 0.00000 0.00977 0.00981 -0.05034 D39 0.11948 -0.00180 0.00000 -0.02037 -0.02041 0.09907 D40 -3.02020 -0.00194 0.00000 -0.02266 -0.02270 -3.04289 D41 0.15911 -0.00007 0.00000 -0.01215 -0.01215 0.14696 D42 -2.98272 -0.00007 0.00000 -0.01208 -0.01208 -2.99479 D43 -2.98435 0.00006 0.00000 -0.00991 -0.00992 -2.99427 D44 0.15701 0.00006 0.00000 -0.00984 -0.00984 0.14717 D45 -3.13070 0.00001 0.00000 -0.00064 -0.00064 -3.13134 D46 0.02437 0.00002 0.00000 -0.00140 -0.00140 0.02297 D47 0.01112 0.00001 0.00000 -0.00071 -0.00071 0.01041 D48 -3.11699 0.00001 0.00000 -0.00147 -0.00147 -3.11846 D49 3.13099 -0.00001 0.00000 0.00071 0.00071 3.13170 D50 -0.00603 -0.00001 0.00000 0.00029 0.00029 -0.00574 D51 -0.01082 -0.00001 0.00000 0.00078 0.00078 -0.01004 D52 3.13534 0.00000 0.00000 0.00036 0.00036 3.13570 D53 -0.00455 0.00000 0.00000 0.00007 0.00007 -0.00448 D54 -3.13928 0.00000 0.00000 -0.00030 -0.00030 -3.13958 D55 3.12363 -0.00001 0.00000 0.00083 0.00083 3.12447 D56 -0.01109 0.00000 0.00000 0.00046 0.00046 -0.01063 D57 -0.00268 0.00000 0.00000 0.00052 0.00052 -0.00216 D58 -3.13832 0.00000 0.00000 0.00011 0.00011 -3.13821 D59 3.13202 0.00000 0.00000 0.00090 0.00090 3.13291 D60 -0.00362 0.00000 0.00000 0.00048 0.00048 -0.00314 D61 0.00301 0.00000 0.00000 -0.00046 -0.00046 0.00256 D62 -3.13688 0.00000 0.00000 -0.00045 -0.00045 -3.13733 D63 3.13865 0.00000 0.00000 -0.00004 -0.00004 3.13861 D64 -0.00125 0.00000 0.00000 -0.00003 -0.00003 -0.00128 D65 0.00390 0.00001 0.00000 -0.00021 -0.00021 0.00369 D66 3.14089 0.00000 0.00000 0.00022 0.00022 3.14111 D67 -3.13938 0.00000 0.00000 -0.00021 -0.00021 -3.13960 D68 -0.00239 0.00000 0.00000 0.00021 0.00021 -0.00218 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.043862 0.001800 NO RMS Displacement 0.011879 0.001200 NO Predicted change in Energy=-5.559153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363184 0.854994 -0.105889 2 6 0 0.361193 0.973667 1.283006 3 6 0 1.221615 0.201135 2.083166 4 6 0 2.081080 -0.708219 1.437891 5 6 0 2.084668 -0.827407 0.051335 6 6 0 1.227256 -0.045724 -0.729109 7 1 0 1.231103 -0.143349 -1.811328 8 1 0 2.755937 -1.537709 -0.424530 9 1 0 2.744615 -1.335185 2.026637 10 6 0 1.182021 0.381246 3.541709 11 6 0 2.017571 -0.147382 4.453750 12 6 0 1.952349 0.132000 5.899612 13 6 0 1.033817 -0.389299 6.732528 14 6 0 0.941060 -0.204023 8.188002 15 6 0 1.735631 0.710915 8.904460 16 6 0 1.613527 0.835921 10.285133 17 6 0 0.691219 0.055045 10.988458 18 6 0 -0.110048 -0.851298 10.293493 19 6 0 0.013811 -0.975660 8.910629 20 1 0 -0.613772 -1.684617 8.375177 21 1 0 -0.833899 -1.461699 10.827162 22 1 0 0.596328 0.157491 12.066050 23 1 0 2.236813 1.550808 10.816192 24 1 0 2.447211 1.338774 8.375722 25 1 0 0.261417 -1.024033 6.298466 26 1 0 2.792894 0.695305 6.310416 27 1 0 2.888483 -0.715354 4.120145 28 1 0 0.376707 1.019019 3.905753 29 1 0 -0.314003 1.678816 1.762643 30 1 0 -0.311108 1.465821 -0.700480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393957 0.000000 3 C 2.440573 1.406196 0.000000 4 C 2.788917 2.410548 1.407830 0.000000 5 C 2.412198 2.780512 2.435384 1.391673 0.000000 6 C 1.395105 2.416160 2.823094 2.421529 1.398312 7 H 2.158354 3.402847 3.909711 3.405725 2.160098 8 H 3.398798 3.867491 3.415591 2.147579 1.087004 9 H 3.875018 3.400659 2.164025 1.086272 2.143639 10 C 3.768276 2.475169 1.470156 2.534027 3.802410 11 C 4.952985 3.748860 2.524813 3.068221 4.455131 12 C 6.254135 4.955121 3.886388 4.541971 5.927926 13 C 6.982977 5.657507 4.690464 5.406631 6.777504 14 C 8.381174 7.028667 6.124695 6.864245 8.240254 15 C 9.115413 7.748850 6.859602 7.608083 8.992557 16 C 10.465996 9.089863 8.235825 8.993146 10.378789 17 C 11.127985 9.754413 8.922269 9.681302 11.060790 18 C 10.549053 9.205511 8.383938 9.123771 10.474691 19 C 9.207114 7.880430 7.032630 7.758024 9.099313 20 H 8.906881 7.636485 6.820125 7.506099 8.792197 21 H 11.239736 9.922205 9.134967 9.860185 11.182075 22 H 12.194136 10.816444 10.002543 10.766230 12.146544 23 H 11.103445 9.733071 8.894829 9.647797 11.025479 24 H 8.747281 7.402120 6.510958 7.242771 8.609250 25 H 6.675093 5.399592 4.493526 5.199626 6.510726 26 H 6.862796 5.591557 4.536824 5.120358 6.480457 27 H 5.167446 4.158046 2.787057 2.801149 4.148962 28 H 4.015016 2.623184 2.169015 3.461008 4.602494 29 H 2.151435 1.087739 2.155087 3.397031 3.868249 30 H 1.086884 2.151377 3.420139 3.875776 3.400568 6 7 8 9 10 6 C 0.000000 7 H 1.086620 0.000000 8 H 2.157696 2.488487 0.000000 9 H 3.399886 4.294318 2.459546 0.000000 10 C 4.292346 5.378905 4.678745 2.771873 0.000000 11 C 5.243754 6.314250 5.125993 2.798275 1.345143 12 C 6.670629 7.749491 6.590027 4.216664 2.493037 13 C 7.472047 8.549672 7.450371 5.095777 3.285883 14 C 8.923107 10.003720 8.902146 6.518800 4.689204 15 C 9.676601 10.761618 9.650253 7.246311 5.401320 16 C 11.056221 12.142059 11.028876 8.613699 6.772495 17 C 11.730254 12.812703 11.707101 9.298570 7.470031 18 C 11.132613 12.199449 11.115801 8.759232 6.983923 19 C 9.760213 10.822888 9.745785 7.414572 5.659611 20 H 9.432039 10.466325 9.423978 7.190606 5.554734 21 H 11.823736 12.873760 11.810726 9.501105 7.780629 22 H 12.812316 13.895145 12.788752 10.374633 8.547367 23 H 11.698807 12.780293 11.668858 9.265154 7.443021 24 H 9.289944 10.365886 9.263579 6.895606 5.087754 25 H 7.160778 8.214905 7.189240 4.950920 3.228317 26 H 7.249501 8.312958 7.095577 4.740884 3.218584 27 H 5.169462 6.185182 4.620379 2.188072 2.109298 28 H 4.831051 5.896279 5.563177 3.831493 1.089867 29 H 3.399756 4.298942 4.955228 4.302213 2.662114 30 H 2.156885 2.490346 4.301639 4.961879 4.626219 11 12 13 14 15 11 C 0.000000 12 C 1.474051 0.000000 13 C 2.493818 1.345066 0.000000 14 C 3.886737 2.524351 1.470148 0.000000 15 C 4.541474 3.067771 2.533832 1.407752 0.000000 16 C 5.927493 4.454560 3.802398 2.435499 1.391688 17 C 6.671026 5.243350 4.292756 2.823489 2.421571 18 C 6.254987 4.952428 3.768599 2.440673 2.788629 19 C 4.956296 3.748474 2.475551 1.406202 2.410236 20 H 4.966352 4.001686 2.662835 2.155155 3.396823 21 H 7.104835 5.880799 4.626492 3.420145 3.875502 22 H 7.749838 6.313825 5.379296 3.910087 3.405868 23 H 6.588822 5.125104 4.678411 3.415522 2.147399 24 H 4.216054 2.798626 2.772004 2.164244 1.086332 25 H 2.693617 2.086803 1.089907 2.169027 3.460427 26 H 2.181389 1.092057 2.109241 2.786290 2.801270 27 H 1.091959 2.181940 3.220349 4.538875 5.123767 28 H 2.086439 2.691640 3.225804 4.489096 5.189285 29 H 4.001662 4.964223 5.549187 6.812159 7.492889 30 H 5.881433 7.103769 7.778168 9.130247 9.849563 16 17 18 19 20 16 C 0.000000 17 C 1.398243 0.000000 18 C 2.411947 1.395158 0.000000 19 C 2.780321 2.416322 1.393959 0.000000 20 H 3.868062 3.399804 2.151301 1.087745 0.000000 21 H 3.400404 2.156969 1.086900 2.151266 2.471918 22 H 2.160237 1.086602 2.158375 3.402946 4.298866 23 H 1.087002 2.157740 3.398689 3.867293 4.955034 24 H 2.143302 3.399684 3.874769 3.400612 4.302384 25 H 4.602298 4.831683 4.015976 2.624317 2.348415 26 H 4.148380 5.168273 5.165651 4.156505 4.640327 27 H 6.483753 7.252256 6.864394 5.592874 5.595584 28 H 6.500750 7.154920 6.673698 5.399928 5.316620 29 H 8.778308 9.421400 8.900476 7.631999 7.424833 30 H 11.170707 11.816354 11.237300 9.921684 9.611681 21 22 23 24 25 21 H 0.000000 22 H 2.490415 0.000000 23 H 4.301696 2.488909 0.000000 24 H 4.961641 4.294149 2.458682 0.000000 25 H 4.679781 5.896879 5.562539 3.830867 0.000000 26 H 6.181204 6.183968 4.619862 2.190670 3.060170 27 H 7.706960 8.315843 7.099099 4.745956 3.426638 28 H 7.451539 8.208588 7.176139 4.936583 3.148401 29 H 9.607217 10.454823 9.406902 7.174451 5.311327 30 H 11.905050 12.865436 11.795459 9.486933 7.450665 26 27 28 29 30 26 H 0.000000 27 H 2.606988 0.000000 28 H 3.424202 3.059908 0.000000 29 H 5.594851 4.641744 2.346345 0.000000 30 H 7.705919 6.183311 4.678686 2.472316 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3831128 0.1460681 0.1451267 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6170389315 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001625 0.001060 0.000113 Rot= 1.000000 -0.000054 -0.000007 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104231722 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037771 0.000015244 0.000008378 2 6 -0.000018779 -0.000007177 -0.000040198 3 6 0.000015980 -0.000008830 0.000062783 4 6 -0.000023272 0.000024219 -0.000015183 5 6 0.000030444 -0.000002996 0.000017992 6 6 -0.000048755 -0.000004270 -0.000011115 7 1 -0.000004316 0.000002657 0.000004252 8 1 -0.000005224 0.000000846 0.000004102 9 1 0.000003108 -0.000006093 -0.000008170 10 6 -0.003413726 -0.004263438 0.000644869 11 6 0.003462799 0.008698499 -0.001545328 12 6 0.003344327 -0.008711679 0.001824729 13 6 -0.003330453 0.004282845 -0.000932552 14 6 -0.000012695 -0.000011588 -0.000039103 15 6 0.000000731 -0.000007972 0.000019787 16 6 0.000000702 0.000023362 0.000002735 17 6 0.000005167 -0.000025621 -0.000013039 18 6 0.000005364 0.000022221 0.000005833 19 6 -0.000013114 -0.000007971 0.000003469 20 1 0.000008123 0.000000828 -0.000003613 21 1 0.000002344 0.000002015 -0.000004217 22 1 0.000017554 0.000002207 0.000001429 23 1 -0.000009131 0.000002741 0.000006356 24 1 0.000006782 -0.000008914 -0.000001288 25 1 -0.000008511 -0.000020761 0.000002597 26 1 -0.000030694 0.000030684 -0.000022077 27 1 -0.000011771 -0.000027435 0.000031812 28 1 0.000001967 0.000013602 -0.000002041 29 1 -0.000004589 -0.000006965 -0.000000913 30 1 -0.000008135 -0.000000260 -0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.008711679 RMS 0.001636475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682047 RMS 0.000668137 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.70D-05 DEPred=-5.56D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 9.4145D-01 2.9112D-01 Trust test= 1.03D+00 RLast= 9.70D-02 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00221 0.01110 0.01796 0.01889 Eigenvalues --- 0.02006 0.02040 0.02058 0.02066 0.02083 Eigenvalues --- 0.02100 0.02111 0.02131 0.02139 0.02160 Eigenvalues --- 0.02164 0.02181 0.02206 0.02325 0.02373 Eigenvalues --- 0.02435 0.02502 0.02611 0.02763 0.02832 Eigenvalues --- 0.02961 0.12869 0.13709 0.14991 0.15522 Eigenvalues --- 0.15762 0.15911 0.15976 0.15998 0.16000 Eigenvalues --- 0.16005 0.16017 0.16046 0.16069 0.16151 Eigenvalues --- 0.17700 0.20503 0.21118 0.21730 0.21936 Eigenvalues --- 0.22059 0.22172 0.22506 0.23003 0.23548 Eigenvalues --- 0.25813 0.27238 0.34126 0.34790 0.34862 Eigenvalues --- 0.35022 0.35055 0.35078 0.35108 0.35158 Eigenvalues --- 0.35169 0.35175 0.35191 0.35214 0.35238 Eigenvalues --- 0.35387 0.35549 0.37032 0.39402 0.41101 Eigenvalues --- 0.41413 0.42019 0.42218 0.43431 0.44627 Eigenvalues --- 0.45274 0.45356 0.46122 0.46359 0.47116 Eigenvalues --- 0.47667 0.55657 0.565461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51227702D-07 EMin= 2.14440281D-03 Quartic linear search produced a step of 0.04806. Iteration 1 RMS(Cart)= 0.00308851 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63420 -0.00001 0.00001 -0.00003 -0.00002 2.63417 R2 2.63637 -0.00002 -0.00001 -0.00004 -0.00005 2.63632 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.65732 0.00003 -0.00002 0.00008 0.00006 2.65738 R5 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05552 R6 2.66041 -0.00001 -0.00001 0.00000 0.00000 2.66041 R7 2.77819 -0.00002 0.00005 -0.00011 -0.00006 2.77813 R8 2.62988 -0.00001 0.00000 -0.00004 -0.00004 2.62984 R9 2.05276 0.00000 0.00000 0.00001 0.00000 2.05276 R10 2.64243 0.00002 0.00000 0.00005 0.00005 2.64247 R11 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05341 0.00000 0.00000 -0.00002 -0.00002 2.05340 R13 2.54195 0.00001 -0.00006 0.00002 -0.00004 2.54191 R14 2.05955 0.00001 0.00000 0.00002 0.00002 2.05957 R15 2.78555 0.00000 0.00019 -0.00008 0.00011 2.78567 R16 2.06350 0.00000 0.00001 -0.00002 0.00000 2.06350 R17 2.54181 0.00005 -0.00006 0.00011 0.00005 2.54185 R18 2.06369 -0.00002 0.00002 -0.00007 -0.00005 2.06363 R19 2.77818 -0.00002 0.00004 -0.00009 -0.00005 2.77813 R20 2.05963 0.00002 0.00000 0.00005 0.00005 2.05968 R21 2.66027 0.00001 -0.00001 0.00004 0.00003 2.66030 R22 2.65734 0.00000 -0.00001 0.00003 0.00001 2.65735 R23 2.62991 0.00000 0.00000 -0.00002 -0.00001 2.62990 R24 2.05287 0.00000 0.00000 -0.00001 -0.00001 2.05286 R25 2.64230 -0.00001 0.00000 -0.00002 -0.00002 2.64227 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63647 -0.00001 -0.00001 -0.00003 -0.00003 2.63644 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63420 0.00000 0.00000 0.00001 0.00001 2.63421 R30 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05553 A1 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A2 2.09018 0.00000 0.00000 -0.00002 -0.00002 2.09016 A3 2.09752 0.00000 0.00000 0.00001 0.00001 2.09753 A4 2.11684 0.00001 0.00000 0.00007 0.00007 2.11692 A5 2.08912 -0.00001 0.00000 -0.00005 -0.00005 2.08907 A6 2.07722 -0.00001 0.00000 -0.00002 -0.00002 2.07719 A7 2.05736 -0.00002 0.00001 -0.00013 -0.00012 2.05724 A8 2.07230 0.00001 -0.00002 0.00002 0.00000 2.07230 A9 2.15352 0.00001 0.00001 0.00011 0.00012 2.15364 A10 2.11012 0.00001 0.00000 0.00008 0.00007 2.11019 A11 2.09128 0.00000 0.00000 0.00007 0.00008 2.09136 A12 2.08173 -0.00002 0.00000 -0.00015 -0.00015 2.08158 A13 2.10206 0.00000 0.00000 0.00001 0.00001 2.10207 A14 2.08716 0.00000 0.00000 -0.00004 -0.00003 2.08713 A15 2.09395 0.00000 0.00000 0.00003 0.00002 2.09397 A16 2.08445 -0.00001 0.00000 -0.00004 -0.00004 2.08441 A17 2.10030 0.00000 0.00000 0.00001 0.00001 2.10031 A18 2.09842 0.00001 0.00000 0.00003 0.00003 2.09845 A19 2.22408 0.00001 0.00003 0.00015 0.00018 2.22425 A20 2.00753 -0.00001 -0.00004 -0.00007 -0.00010 2.00742 A21 2.05158 0.00000 0.00001 -0.00008 -0.00007 2.05151 A22 2.16892 0.00011 0.00005 -0.00007 -0.00002 2.16889 A23 2.08597 0.00037 0.00022 0.00013 0.00035 2.08632 A24 2.01922 -0.00014 -0.00006 -0.00007 -0.00014 2.01908 A25 2.17021 0.00010 0.00006 -0.00016 -0.00011 2.17009 A26 2.01827 -0.00011 -0.00008 0.00011 0.00003 2.01830 A27 2.08585 0.00036 0.00023 0.00009 0.00031 2.08617 A28 2.22345 0.00001 0.00004 0.00018 0.00021 2.22367 A29 2.05222 0.00001 0.00001 -0.00005 -0.00005 2.05218 A30 2.00751 -0.00001 -0.00004 -0.00013 -0.00017 2.00734 A31 2.15334 0.00000 0.00003 0.00010 0.00013 2.15348 A32 2.07282 0.00001 -0.00003 -0.00004 -0.00007 2.07275 A33 2.05702 -0.00001 0.00000 -0.00006 -0.00006 2.05695 A34 2.11037 0.00001 0.00000 0.00006 0.00006 2.11042 A35 2.09167 -0.00001 0.00002 0.00002 0.00003 2.09171 A36 2.08108 0.00000 -0.00001 -0.00007 -0.00009 2.08099 A37 2.10219 -0.00001 0.00001 -0.00003 -0.00003 2.10216 A38 2.08685 0.00002 -0.00001 0.00007 0.00007 2.08692 A39 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09409 A40 2.08412 0.00001 -0.00001 0.00001 0.00001 2.08412 A41 2.09877 -0.00002 0.00001 -0.00011 -0.00010 2.09867 A42 2.10028 0.00001 0.00000 0.00010 0.00010 2.10038 A43 2.09565 0.00001 0.00000 0.00002 0.00002 2.09567 A44 2.09756 0.00000 0.00000 0.00003 0.00003 2.09759 A45 2.08997 -0.00001 0.00000 -0.00005 -0.00005 2.08992 A46 2.11698 -0.00001 0.00001 0.00000 0.00001 2.11699 A47 2.07731 0.00000 0.00000 -0.00005 -0.00005 2.07726 A48 2.08889 0.00001 -0.00001 0.00004 0.00003 2.08892 D1 0.00295 0.00001 -0.00002 0.00043 0.00041 0.00336 D2 3.14013 0.00001 0.00000 0.00047 0.00047 3.14061 D3 -3.13956 0.00000 0.00000 -0.00012 -0.00012 -3.13968 D4 -0.00238 0.00000 0.00002 -0.00007 -0.00005 -0.00243 D5 0.00320 -0.00001 0.00001 -0.00070 -0.00069 0.00251 D6 3.13939 -0.00001 0.00001 -0.00027 -0.00025 3.13914 D7 -3.13747 0.00000 -0.00001 -0.00015 -0.00016 -3.13763 D8 -0.00128 0.00001 0.00000 0.00028 0.00027 -0.00100 D9 -0.00934 0.00000 0.00002 0.00008 0.00010 -0.00924 D10 3.13113 0.00000 0.00003 0.00012 0.00015 3.13128 D11 3.13664 0.00000 0.00000 0.00003 0.00003 3.13667 D12 -0.00608 0.00000 0.00001 0.00008 0.00008 -0.00600 D13 0.00982 0.00000 -0.00002 -0.00030 -0.00032 0.00949 D14 -3.12010 0.00000 -0.00006 -0.00025 -0.00031 -3.12041 D15 -3.13060 0.00000 -0.00003 -0.00035 -0.00038 -3.13097 D16 0.02267 0.00000 -0.00006 -0.00030 -0.00036 0.02231 D17 -3.00259 0.00000 -0.00048 -0.00204 -0.00251 -3.00510 D18 0.13907 -0.00001 -0.00036 -0.00223 -0.00259 0.13647 D19 0.13782 0.00000 -0.00047 -0.00199 -0.00246 0.13536 D20 -3.00371 0.00000 -0.00036 -0.00218 -0.00254 -3.00625 D21 -0.00396 0.00000 0.00001 0.00003 0.00004 -0.00391 D22 -3.13979 0.00000 -0.00002 0.00021 0.00019 -3.13960 D23 3.12603 0.00000 0.00005 -0.00002 0.00003 3.12606 D24 -0.00980 0.00000 0.00002 0.00016 0.00018 -0.00962 D25 -0.00270 0.00001 -0.00001 0.00047 0.00046 -0.00223 D26 -3.13890 0.00000 -0.00001 0.00004 0.00003 -3.13886 D27 3.13311 0.00000 0.00002 0.00030 0.00032 3.13343 D28 -0.00309 0.00000 0.00002 -0.00013 -0.00011 -0.00321 D29 3.08812 0.00144 0.00060 0.00010 0.00070 3.08882 D30 0.09738 -0.00143 -0.00098 0.00014 -0.00084 0.09655 D31 -0.05353 0.00144 0.00048 0.00029 0.00078 -0.05276 D32 -3.04427 -0.00143 -0.00109 0.00034 -0.00075 -3.04502 D33 1.31947 -0.00568 0.00000 0.00000 0.00000 1.31947 D34 -1.96595 -0.00286 0.00154 0.00036 0.00189 -1.96406 D35 -1.96776 -0.00287 0.00155 -0.00003 0.00152 -1.96625 D36 1.03000 -0.00005 0.00308 0.00033 0.00341 1.03341 D37 3.09163 0.00144 0.00058 0.00017 0.00075 3.09238 D38 -0.05034 0.00144 0.00047 0.00028 0.00076 -0.04958 D39 0.09907 -0.00144 -0.00098 -0.00020 -0.00118 0.09789 D40 -3.04289 -0.00144 -0.00109 -0.00009 -0.00118 -3.04407 D41 0.14696 -0.00001 -0.00058 -0.00302 -0.00360 0.14335 D42 -2.99479 -0.00001 -0.00058 -0.00299 -0.00357 -2.99836 D43 -2.99427 -0.00001 -0.00048 -0.00313 -0.00361 -2.99788 D44 0.14717 -0.00001 -0.00047 -0.00310 -0.00358 0.14359 D45 -3.13134 0.00000 -0.00003 -0.00022 -0.00025 -3.13159 D46 0.02297 0.00000 -0.00007 -0.00049 -0.00056 0.02242 D47 0.01041 0.00000 -0.00003 -0.00025 -0.00028 0.01013 D48 -3.11846 0.00000 -0.00007 -0.00052 -0.00059 -3.11905 D49 3.13170 0.00000 0.00003 0.00004 0.00007 3.13177 D50 -0.00574 0.00000 0.00001 0.00011 0.00012 -0.00562 D51 -0.01004 0.00000 0.00004 0.00007 0.00010 -0.00994 D52 3.13570 0.00000 0.00002 0.00013 0.00015 3.13585 D53 -0.00448 0.00001 0.00000 0.00041 0.00041 -0.00407 D54 -3.13958 0.00000 -0.00001 0.00006 0.00005 -3.13953 D55 3.12447 0.00001 0.00004 0.00068 0.00072 3.12518 D56 -0.01063 0.00000 0.00002 0.00033 0.00035 -0.01028 D57 -0.00216 -0.00001 0.00003 -0.00038 -0.00036 -0.00251 D58 -3.13821 -0.00001 0.00001 -0.00044 -0.00043 -3.13865 D59 3.13291 -0.00001 0.00004 -0.00003 0.00001 3.13292 D60 -0.00314 0.00000 0.00002 -0.00009 -0.00007 -0.00321 D61 0.00256 0.00001 -0.00002 0.00020 0.00018 0.00273 D62 -3.13733 0.00000 -0.00002 0.00010 0.00008 -3.13726 D63 3.13861 0.00000 0.00000 0.00026 0.00025 3.13886 D64 -0.00128 0.00000 0.00000 0.00016 0.00016 -0.00113 D65 0.00369 0.00000 -0.00001 -0.00004 -0.00005 0.00364 D66 3.14111 0.00000 0.00001 -0.00011 -0.00010 3.14101 D67 -3.13960 0.00000 -0.00001 0.00006 0.00005 -3.13955 D68 -0.00218 0.00000 0.00001 -0.00001 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009893 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-2.760134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360342 0.852705 -0.105135 2 6 0 0.359345 0.971704 1.283721 3 6 0 1.222265 0.201385 2.083379 4 6 0 2.083302 -0.706024 1.437469 5 6 0 2.085736 -0.825749 0.050978 6 6 0 1.225565 -0.046491 -0.728899 7 1 0 1.228482 -0.144536 -1.811075 8 1 0 2.758175 -1.534679 -0.425266 9 1 0 2.749082 -1.331162 2.025629 10 6 0 1.183373 0.381687 3.541884 11 6 0 2.019171 -0.146779 4.453759 12 6 0 1.953887 0.132326 5.899733 13 6 0 1.035516 -0.389577 6.732488 14 6 0 0.941841 -0.204183 8.187862 15 6 0 1.738065 0.708542 8.905338 16 6 0 1.614669 0.833892 10.285859 17 6 0 0.689713 0.055214 10.988116 18 6 0 -0.113168 -0.848941 10.292195 19 6 0 0.011843 -0.973497 8.909446 20 1 0 -0.616941 -1.680808 8.373236 21 1 0 -0.839134 -1.457577 10.824994 22 1 0 0.594169 0.157699 12.065645 23 1 0 2.239238 1.547067 10.817711 24 1 0 2.452233 1.334262 8.377566 25 1 0 0.263831 -1.025121 6.298275 26 1 0 2.793287 0.697469 6.310279 27 1 0 2.889597 -0.715622 4.120373 28 1 0 0.378293 1.019664 3.906115 29 1 0 -0.317105 1.675371 1.763760 30 1 0 -0.315994 1.461761 -0.699235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393945 0.000000 3 C 2.440640 1.406227 0.000000 4 C 2.788881 2.410485 1.407827 0.000000 5 C 2.412169 2.780453 2.435414 1.391653 0.000000 6 C 1.395079 2.416133 2.823183 2.421539 1.398337 7 H 2.158330 3.402815 3.909792 3.405734 2.160133 8 H 3.398778 3.867426 3.415588 2.147535 1.086999 9 H 3.874985 3.400656 2.164072 1.086274 2.143529 10 C 3.768287 2.475166 1.470122 2.534078 3.802445 11 C 4.953200 3.749022 2.524872 3.068366 4.455324 12 C 6.254340 4.955269 3.886463 4.542178 5.928172 13 C 6.982278 5.656797 4.690237 5.406960 6.777594 14 C 8.380271 7.027743 6.124363 6.864588 8.240371 15 C 9.116333 7.749785 6.860203 7.608499 8.993032 16 C 10.466444 9.090287 8.236183 8.993606 10.379263 17 C 11.126756 9.753173 8.921845 9.681757 11.061011 18 C 10.546293 9.202751 8.382793 9.124203 10.474648 19 C 9.204299 7.877578 7.031404 7.758409 9.099193 20 H 8.902615 7.632181 6.818183 7.506422 8.791790 21 H 11.235829 9.918349 9.133309 9.860582 11.181837 22 H 12.192850 10.815158 10.002102 10.766692 12.146776 23 H 11.104996 9.734578 8.895709 9.648299 11.026167 24 H 8.750092 7.405016 6.512527 7.243191 8.609996 25 H 6.673770 5.398350 4.493134 5.199974 6.510592 26 H 6.863006 5.591562 4.536617 5.120366 6.480715 27 H 5.168337 4.158827 2.787516 2.801460 4.149494 28 H 4.014763 2.622901 2.168924 3.461108 4.602498 29 H 2.151391 1.087736 2.155099 3.396979 3.868186 30 H 1.086893 2.151361 3.420195 3.875748 3.400563 6 7 8 9 10 6 C 0.000000 7 H 1.086612 0.000000 8 H 2.157729 2.488558 0.000000 9 H 3.399840 4.294252 2.459348 0.000000 10 C 4.292401 5.378951 4.678755 2.772061 0.000000 11 C 5.244027 6.314533 5.126137 2.798454 1.345121 12 C 6.670922 7.749801 6.590251 4.216967 2.493055 13 C 7.471688 8.549254 7.450655 5.096804 3.285827 14 C 8.922667 10.003222 8.902542 6.519916 4.688996 15 C 9.677358 10.762385 9.650536 7.246582 5.401959 16 C 11.056734 12.142580 11.029322 8.614276 6.772865 17 C 11.729703 12.812082 11.707758 9.299958 7.469716 18 C 11.131067 12.197760 11.116602 8.761343 6.982991 19 C 9.758594 10.821134 9.746493 7.416693 5.658597 20 H 9.429459 10.463551 9.424776 7.193363 5.553105 21 H 11.821446 12.871260 11.811644 9.503688 7.779274 22 H 12.811742 13.894497 12.789447 10.376044 8.547037 23 H 11.700050 12.781603 11.669233 9.265249 7.443830 24 H 9.291873 10.367873 9.263600 6.894904 5.089324 25 H 7.159876 8.213862 7.189396 4.952336 3.228367 26 H 7.249914 8.313481 7.095864 4.740836 3.218004 27 H 5.170318 6.186074 4.620711 2.187827 2.109487 28 H 4.830933 5.896137 5.563216 3.831873 1.089877 29 H 3.399704 4.298877 4.955160 4.302246 2.662101 30 H 2.156875 2.490339 4.301655 4.961854 4.626204 11 12 13 14 15 11 C 0.000000 12 C 1.474111 0.000000 13 C 2.493819 1.345091 0.000000 14 C 3.886831 2.524482 1.470122 0.000000 15 C 4.541713 3.067942 2.533914 1.407769 0.000000 16 C 5.927793 4.454813 3.802465 2.435548 1.391681 17 C 6.671288 5.243636 4.292760 2.823523 2.421537 18 C 6.255177 4.952709 3.768555 2.440692 2.788581 19 C 4.956407 3.748700 2.475483 1.406209 2.410210 20 H 4.966350 4.001853 2.662695 2.155130 3.396789 21 H 7.104979 5.881067 4.626396 3.420136 3.875448 22 H 7.750107 6.314107 5.379300 3.910120 3.405799 23 H 6.589190 5.125370 4.678524 3.415585 2.147433 24 H 4.216312 2.798688 2.772181 2.164275 1.086327 25 H 2.693500 2.086818 1.089933 2.168911 3.460597 26 H 2.181439 1.092028 2.109428 2.786780 2.801419 27 H 1.091957 2.181901 3.219793 4.538699 5.123491 28 H 2.086381 2.691539 3.225877 4.488735 5.190184 29 H 4.001813 4.964340 5.548139 6.810782 7.494039 30 H 5.881645 7.103953 7.777181 9.128965 9.850601 16 17 18 19 20 16 C 0.000000 17 C 1.398231 0.000000 18 C 2.411927 1.395142 0.000000 19 C 2.780328 2.416325 1.393965 0.000000 20 H 3.868065 3.399811 2.151324 1.087740 0.000000 21 H 3.400389 2.156969 1.086894 2.151237 2.471906 22 H 2.160162 1.086601 2.158419 3.402985 4.298928 23 H 1.087001 2.157705 3.398652 3.867300 4.955037 24 H 2.143237 3.399620 3.874722 3.400611 4.302383 25 H 4.602339 4.831471 4.015541 2.623809 2.347584 26 H 4.148853 5.169108 5.166674 4.157430 4.641298 27 H 6.483799 7.252556 6.864820 5.593137 5.595913 28 H 6.501098 7.154152 6.671975 5.398175 5.313964 29 H 8.778725 9.419519 8.896513 7.627944 7.418828 30 H 11.171122 11.814567 11.233522 9.917898 9.606042 21 22 23 24 25 21 H 0.000000 22 H 2.490519 0.000000 23 H 4.301664 2.488762 0.000000 24 H 4.961589 4.294023 2.458650 0.000000 25 H 4.679181 5.896673 5.562705 3.831350 0.000000 26 H 6.182342 6.184797 4.620144 2.189862 3.060328 27 H 7.707520 8.316191 7.099089 4.745208 3.425448 28 H 7.449143 8.207772 7.177147 4.939036 3.149076 29 H 9.601762 10.452875 9.408792 7.178301 5.309611 30 H 11.899751 12.863559 11.797310 9.490398 7.448888 26 27 28 29 30 26 H 0.000000 27 H 2.608024 0.000000 28 H 3.422866 3.060029 0.000000 29 H 5.594789 4.642565 2.345893 0.000000 30 H 7.706170 6.184290 4.678326 2.472241 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3818266 0.1460992 0.1451183 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6175933475 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000134 0.000030 0.000001 Rot= 1.000000 0.000001 0.000000 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104231998 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010985 -0.000013050 0.000005746 2 6 0.000000957 0.000004510 -0.000006082 3 6 0.000003781 -0.000001832 0.000008142 4 6 -0.000012226 0.000004534 0.000001233 5 6 -0.000002522 -0.000005834 -0.000002373 6 6 0.000006073 0.000010731 -0.000004465 7 1 -0.000002291 0.000000557 -0.000001121 8 1 -0.000002788 0.000000903 -0.000000272 9 1 0.000004394 0.000001676 -0.000000496 10 6 -0.003391162 -0.004219762 0.000660082 11 6 0.003439402 0.008580642 -0.001504133 12 6 0.003240567 -0.008605784 0.001812381 13 6 -0.003280131 0.004250752 -0.000969558 14 6 -0.000006461 -0.000007305 -0.000003848 15 6 -0.000000041 0.000006851 0.000008702 16 6 0.000016806 0.000001076 -0.000007725 17 6 -0.000005659 -0.000007534 -0.000002131 18 6 0.000003220 0.000004546 0.000001025 19 6 0.000004032 -0.000004017 0.000002723 20 1 0.000001279 0.000000342 -0.000000576 21 1 0.000002272 -0.000000489 0.000001930 22 1 0.000002069 -0.000000326 0.000001537 23 1 -0.000003014 0.000001262 0.000000434 24 1 0.000001376 -0.000000872 -0.000005221 25 1 0.000001835 0.000000305 0.000000118 26 1 -0.000002960 0.000003921 0.000000900 27 1 -0.000004380 -0.000004014 0.000001024 28 1 -0.000001249 -0.000001787 -0.000000673 29 1 -0.000000650 0.000000424 0.000002156 30 1 -0.000001545 -0.000000429 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008605784 RMS 0.001616158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005637386 RMS 0.000662857 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-07 DEPred=-2.76D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.03D-02 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00214 0.00217 0.01072 0.01796 0.01888 Eigenvalues --- 0.02006 0.02040 0.02059 0.02065 0.02083 Eigenvalues --- 0.02100 0.02112 0.02131 0.02139 0.02163 Eigenvalues --- 0.02171 0.02181 0.02209 0.02332 0.02374 Eigenvalues --- 0.02491 0.02513 0.02636 0.02768 0.02832 Eigenvalues --- 0.02978 0.12946 0.13743 0.15003 0.15530 Eigenvalues --- 0.15681 0.15908 0.15977 0.15998 0.16001 Eigenvalues --- 0.16004 0.16017 0.16046 0.16069 0.16150 Eigenvalues --- 0.17699 0.20500 0.21117 0.21674 0.21944 Eigenvalues --- 0.22061 0.22169 0.22507 0.23005 0.23489 Eigenvalues --- 0.25839 0.27185 0.34123 0.34788 0.34856 Eigenvalues --- 0.35022 0.35056 0.35077 0.35106 0.35156 Eigenvalues --- 0.35169 0.35178 0.35190 0.35212 0.35241 Eigenvalues --- 0.35387 0.35549 0.37013 0.39397 0.41101 Eigenvalues --- 0.41427 0.42021 0.42217 0.43440 0.44596 Eigenvalues --- 0.45273 0.45365 0.46150 0.46343 0.47127 Eigenvalues --- 0.47679 0.55875 0.565481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.04479457D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07672 -0.07672 Iteration 1 RMS(Cart)= 0.00048732 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 0.00000 0.00000 0.00000 0.00000 2.63417 R2 2.63632 0.00000 0.00000 0.00000 0.00000 2.63631 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65738 0.00000 0.00000 0.00000 0.00001 2.65739 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66041 0.00000 0.00000 -0.00001 -0.00001 2.66040 R7 2.77813 0.00000 0.00000 0.00000 -0.00001 2.77812 R8 2.62984 0.00000 0.00000 0.00001 0.00001 2.62985 R9 2.05276 0.00000 0.00000 0.00001 0.00001 2.05277 R10 2.64247 0.00000 0.00000 0.00000 0.00000 2.64248 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.54191 0.00000 0.00000 -0.00001 -0.00001 2.54190 R14 2.05957 0.00000 0.00000 -0.00001 0.00000 2.05957 R15 2.78567 0.00000 0.00001 0.00001 0.00002 2.78569 R16 2.06350 0.00000 0.00000 -0.00001 -0.00001 2.06349 R17 2.54185 -0.00001 0.00000 -0.00003 -0.00002 2.54183 R18 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R19 2.77813 0.00000 0.00000 -0.00001 -0.00001 2.77812 R20 2.05968 0.00000 0.00000 -0.00001 0.00000 2.05967 R21 2.66030 0.00000 0.00000 0.00001 0.00001 2.66031 R22 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R23 2.62990 -0.00001 0.00000 -0.00001 -0.00001 2.62988 R24 2.05286 0.00000 0.00000 0.00001 0.00000 2.05287 R25 2.64227 0.00001 0.00000 0.00002 0.00002 2.64229 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63644 0.00000 0.00000 -0.00001 -0.00001 2.63642 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63421 0.00000 0.00000 0.00000 0.00000 2.63421 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A2 2.09016 0.00000 0.00000 0.00000 0.00000 2.09016 A3 2.09753 0.00000 0.00000 -0.00001 -0.00001 2.09752 A4 2.11692 0.00000 0.00001 0.00000 0.00001 2.11693 A5 2.08907 0.00000 0.00000 0.00001 0.00001 2.08907 A6 2.07719 0.00000 0.00000 -0.00001 -0.00002 2.07718 A7 2.05724 0.00000 -0.00001 -0.00001 -0.00002 2.05722 A8 2.07230 0.00000 0.00000 -0.00001 -0.00001 2.07229 A9 2.15364 0.00000 0.00001 0.00002 0.00003 2.15368 A10 2.11019 0.00000 0.00001 0.00001 0.00002 2.11021 A11 2.09136 0.00000 0.00001 0.00000 0.00001 2.09137 A12 2.08158 0.00000 -0.00001 -0.00002 -0.00003 2.08155 A13 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A14 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A15 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A16 2.08441 0.00000 0.00000 -0.00001 -0.00002 2.08440 A17 2.10031 0.00000 0.00000 0.00001 0.00001 2.10032 A18 2.09845 0.00000 0.00000 0.00001 0.00001 2.09846 A19 2.22425 0.00000 0.00001 0.00001 0.00003 2.22428 A20 2.00742 0.00000 -0.00001 -0.00001 -0.00002 2.00740 A21 2.05151 0.00000 -0.00001 0.00000 -0.00001 2.05150 A22 2.16889 0.00010 0.00000 0.00000 0.00000 2.16889 A23 2.08632 0.00034 0.00003 0.00001 0.00003 2.08635 A24 2.01908 -0.00011 -0.00001 0.00001 0.00000 2.01908 A25 2.17009 0.00010 -0.00001 0.00000 -0.00001 2.17008 A26 2.01830 -0.00010 0.00000 0.00003 0.00003 2.01833 A27 2.08617 0.00034 0.00002 -0.00001 0.00001 2.08618 A28 2.22367 0.00000 0.00002 0.00000 0.00001 2.22368 A29 2.05218 0.00000 0.00000 -0.00001 -0.00001 2.05217 A30 2.00734 0.00000 -0.00001 0.00001 0.00000 2.00734 A31 2.15348 -0.00001 0.00001 -0.00004 -0.00003 2.15345 A32 2.07275 0.00001 -0.00001 0.00003 0.00002 2.07277 A33 2.05695 0.00000 0.00000 0.00001 0.00001 2.05696 A34 2.11042 0.00000 0.00000 0.00000 0.00000 2.11043 A35 2.09171 0.00000 0.00000 -0.00003 -0.00003 2.09168 A36 2.08099 0.00000 -0.00001 0.00003 0.00002 2.08101 A37 2.10216 0.00000 0.00000 -0.00001 -0.00002 2.10215 A38 2.08692 0.00000 0.00001 0.00002 0.00003 2.08694 A39 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09408 A40 2.08412 0.00000 0.00000 0.00001 0.00001 2.08414 A41 2.09867 0.00000 -0.00001 0.00000 -0.00001 2.09866 A42 2.10038 0.00000 0.00001 -0.00001 -0.00001 2.10037 A43 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A44 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A45 2.08992 0.00000 0.00000 0.00001 0.00001 2.08993 A46 2.11699 0.00000 0.00000 -0.00001 -0.00001 2.11698 A47 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A48 2.08892 0.00000 0.00000 0.00001 0.00001 2.08894 D1 0.00336 0.00000 0.00003 -0.00020 -0.00017 0.00320 D2 3.14061 0.00000 0.00004 -0.00017 -0.00013 3.14048 D3 -3.13968 0.00000 -0.00001 0.00001 0.00000 -3.13968 D4 -0.00243 0.00000 0.00000 0.00004 0.00004 -0.00240 D5 0.00251 0.00001 -0.00005 0.00025 0.00019 0.00270 D6 3.13914 0.00000 -0.00002 0.00013 0.00011 3.13924 D7 -3.13763 0.00000 -0.00001 0.00004 0.00002 -3.13760 D8 -0.00100 0.00000 0.00002 -0.00008 -0.00006 -0.00107 D9 -0.00924 0.00000 0.00001 0.00006 0.00006 -0.00918 D10 3.13128 0.00000 0.00001 0.00007 0.00008 3.13136 D11 3.13667 0.00000 0.00000 0.00003 0.00003 3.13670 D12 -0.00600 0.00000 0.00001 0.00004 0.00004 -0.00595 D13 0.00949 0.00000 -0.00002 0.00004 0.00001 0.00950 D14 -3.12041 0.00000 -0.00002 -0.00012 -0.00014 -3.12056 D15 -3.13097 0.00000 -0.00003 0.00002 0.00000 -3.13098 D16 0.02231 0.00000 -0.00003 -0.00013 -0.00016 0.02215 D17 -3.00510 0.00000 -0.00019 -0.00039 -0.00058 -3.00568 D18 0.13647 0.00000 -0.00020 -0.00033 -0.00053 0.13594 D19 0.13536 0.00000 -0.00019 -0.00038 -0.00056 0.13479 D20 -3.00625 0.00000 -0.00019 -0.00032 -0.00051 -3.00677 D21 -0.00391 0.00000 0.00000 0.00001 0.00002 -0.00390 D22 -3.13960 0.00000 0.00001 -0.00006 -0.00005 -3.13964 D23 3.12606 0.00000 0.00000 0.00017 0.00017 3.12623 D24 -0.00962 0.00000 0.00001 0.00009 0.00011 -0.00952 D25 -0.00223 0.00000 0.00004 -0.00016 -0.00012 -0.00235 D26 -3.13886 0.00000 0.00000 -0.00004 -0.00003 -3.13890 D27 3.13343 0.00000 0.00002 -0.00008 -0.00005 3.13337 D28 -0.00321 0.00000 -0.00001 0.00004 0.00003 -0.00317 D29 3.08882 0.00142 0.00005 0.00004 0.00009 3.08891 D30 0.09655 -0.00142 -0.00006 -0.00014 -0.00020 0.09635 D31 -0.05276 0.00142 0.00006 -0.00002 0.00004 -0.05272 D32 -3.04502 -0.00142 -0.00006 -0.00020 -0.00025 -3.04528 D33 1.31947 -0.00564 0.00000 0.00000 0.00000 1.31947 D34 -1.96406 -0.00286 0.00015 0.00008 0.00022 -1.96384 D35 -1.96625 -0.00286 0.00012 0.00016 0.00028 -1.96596 D36 1.03341 -0.00009 0.00026 0.00024 0.00051 1.03391 D37 3.09238 0.00142 0.00006 0.00005 0.00011 3.09249 D38 -0.04958 0.00142 0.00006 0.00002 0.00008 -0.04950 D39 0.09789 -0.00142 -0.00009 -0.00004 -0.00013 0.09776 D40 -3.04407 -0.00142 -0.00009 -0.00006 -0.00015 -3.04423 D41 0.14335 0.00000 -0.00028 -0.00006 -0.00033 0.14302 D42 -2.99836 0.00000 -0.00027 -0.00008 -0.00035 -2.99872 D43 -2.99788 0.00000 -0.00028 -0.00003 -0.00031 -2.99818 D44 0.14359 0.00000 -0.00027 -0.00005 -0.00033 0.14326 D45 -3.13159 0.00000 -0.00002 0.00001 -0.00001 -3.13160 D46 0.02242 0.00000 -0.00004 -0.00002 -0.00006 0.02236 D47 0.01013 0.00000 -0.00002 0.00004 0.00002 0.01014 D48 -3.11905 0.00000 -0.00005 0.00001 -0.00004 -3.11909 D49 3.13177 0.00000 0.00001 0.00006 0.00007 3.13184 D50 -0.00562 0.00000 0.00001 -0.00002 -0.00001 -0.00563 D51 -0.00994 0.00000 0.00001 0.00004 0.00005 -0.00989 D52 3.13585 0.00000 0.00001 -0.00005 -0.00003 3.13582 D53 -0.00407 0.00000 0.00003 -0.00010 -0.00007 -0.00414 D54 -3.13953 0.00000 0.00000 0.00006 0.00006 -3.13947 D55 3.12518 0.00000 0.00006 -0.00007 -0.00001 3.12517 D56 -0.01028 0.00000 0.00003 0.00008 0.00011 -0.01017 D57 -0.00251 0.00000 -0.00003 0.00008 0.00005 -0.00246 D58 -3.13865 0.00000 -0.00003 0.00009 0.00006 -3.13859 D59 3.13292 0.00000 0.00000 -0.00008 -0.00008 3.13285 D60 -0.00321 0.00000 -0.00001 -0.00006 -0.00007 -0.00328 D61 0.00273 0.00000 0.00001 0.00000 0.00001 0.00275 D62 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D63 3.13886 0.00000 0.00002 -0.00002 0.00000 3.13886 D64 -0.00113 0.00000 0.00001 -0.00001 0.00000 -0.00113 D65 0.00364 0.00000 0.00000 -0.00006 -0.00007 0.00358 D66 3.14101 0.00000 -0.00001 0.00003 0.00002 3.14102 D67 -3.13955 0.00000 0.00000 -0.00006 -0.00006 -3.13961 D68 -0.00219 0.00000 0.00000 0.00002 0.00002 -0.00216 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-3.530008D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4062 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4701 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3451 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4741 -DE/DX = 0.0 ! ! R16 R(11,27) 1.092 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3451 -DE/DX = 0.0 ! ! R18 R(12,26) 1.092 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4701 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4078 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4062 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3982 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0631 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7572 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2904 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6947 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0144 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8712 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7341 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3947 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9051 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8261 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2655 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4397 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5836 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9759 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4282 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.339 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2322 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4403 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.0169 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5428 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2683 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.5372 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.6847 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3372 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.6401 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.5285 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.4068 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5812 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.012 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3852 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7601 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8547 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9184 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8459 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2319 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4451 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5715 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9824 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4115 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2448 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.343 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.073 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1831 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7438 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2946 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0185 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6865 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1926 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9435 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8903 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1395 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1438 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8592 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7729 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0575 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5296 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.409 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7179 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3435 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.544 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.7865 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3916 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.278 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -172.1796 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.8193 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 7.7554 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.2457 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2243 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8856 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.1099 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5514 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1279 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8436 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.532 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1836 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 176.9763 -DE/DX = 0.0014 ! ! D30 D(3,10,11,27) 5.5318 -DE/DX = -0.0014 ! ! D31 D(28,10,11,12) -3.0226 -DE/DX = 0.0014 ! ! D32 D(28,10,11,27) -174.4671 -DE/DX = -0.0014 ! ! D33 D(10,11,12,13) 75.6001 -DE/DX = -0.0056 ! ! D34 D(10,11,12,26) -112.5325 -DE/DX = -0.0029 ! ! D35 D(27,11,12,13) -112.6576 -DE/DX = -0.0029 ! ! D36 D(27,11,12,26) 59.2098 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.1803 -DE/DX = 0.0014 ! ! D38 D(11,12,13,25) -2.8409 -DE/DX = 0.0014 ! ! D39 D(26,12,13,14) 5.6087 -DE/DX = -0.0014 ! ! D40 D(26,12,13,25) -174.4126 -DE/DX = -0.0014 ! ! D41 D(12,13,14,15) 8.2135 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -171.7936 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -171.7656 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 8.2272 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4269 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.2844 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.5802 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.7085 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4373 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.322 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5694 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.6712 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.2332 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.882 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.0599 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5889 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1441 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8314 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5033 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.184 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1565 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7515 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8434 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0645 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2086 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9663 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8831 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01591253 RMS(Int)= 0.00369280 Iteration 2 RMS(Cart)= 0.00012264 RMS(Int)= 0.00369238 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369238 Iteration 1 RMS(Cart)= 0.00811859 RMS(Int)= 0.00187346 Iteration 2 RMS(Cart)= 0.00413034 RMS(Int)= 0.00209426 Iteration 3 RMS(Cart)= 0.00209738 RMS(Int)= 0.00234546 Iteration 4 RMS(Cart)= 0.00106402 RMS(Int)= 0.00249783 Iteration 5 RMS(Cart)= 0.00053952 RMS(Int)= 0.00258023 Iteration 6 RMS(Cart)= 0.00027350 RMS(Int)= 0.00262318 Iteration 7 RMS(Cart)= 0.00013863 RMS(Int)= 0.00264523 Iteration 8 RMS(Cart)= 0.00007026 RMS(Int)= 0.00265648 Iteration 9 RMS(Cart)= 0.00003561 RMS(Int)= 0.00266220 Iteration 10 RMS(Cart)= 0.00001805 RMS(Int)= 0.00266510 Iteration 11 RMS(Cart)= 0.00000915 RMS(Int)= 0.00266657 Iteration 12 RMS(Cart)= 0.00000464 RMS(Int)= 0.00266732 Iteration 13 RMS(Cart)= 0.00000235 RMS(Int)= 0.00266770 Iteration 14 RMS(Cart)= 0.00000119 RMS(Int)= 0.00266789 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.00266799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393169 0.872929 -0.124402 2 6 0 0.379028 0.993355 1.264263 3 6 0 1.217080 0.206442 2.074206 4 6 0 2.066711 -0.718925 1.438723 5 6 0 2.082313 -0.840046 0.052430 6 6 0 1.246992 -0.044205 -0.737705 7 1 0 1.260109 -0.143331 -1.819712 8 1 0 2.745562 -1.562947 -0.415658 9 1 0 2.713113 -1.356811 2.034809 10 6 0 1.165432 0.388951 3.532042 11 6 0 1.979611 -0.155952 4.453777 12 6 0 1.914606 0.141525 5.896119 13 6 0 1.016717 -0.396808 6.740688 14 6 0 0.935802 -0.209263 8.196550 15 6 0 1.721470 0.721446 8.902515 16 6 0 1.611238 0.848185 10.284020 17 6 0 0.710203 0.052956 10.998800 18 6 0 -0.082056 -0.869238 10.314448 19 6 0 0.029807 -0.995209 8.930695 20 1 0 -0.590584 -1.716609 8.403527 21 1 0 -0.789500 -1.490896 10.857085 22 1 0 0.624790 0.156573 12.077078 23 1 0 2.227176 1.575408 10.806862 24 1 0 2.416811 1.359970 8.364971 25 1 0 0.253373 -1.049319 6.316982 26 1 0 2.753450 0.711844 6.300601 27 1 0 2.848793 -0.730120 4.126327 28 1 0 0.369725 1.043935 3.886604 29 1 0 -0.288326 1.711128 1.736111 30 1 0 -0.263937 1.495028 -0.726557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393949 0.000000 3 C 2.440678 1.406261 0.000000 4 C 2.788925 2.410521 1.407841 0.000000 5 C 2.412211 2.780481 2.435435 1.391662 0.000000 6 C 1.395095 2.416147 2.823218 2.421575 1.398370 7 H 2.158343 3.402831 3.909832 3.405777 2.160173 8 H 3.398835 3.867467 3.415614 2.147544 1.087011 9 H 3.875058 3.400731 2.164123 1.086302 2.143544 10 C 3.768316 2.475188 1.470123 2.534103 3.802473 11 C 4.953294 3.749103 2.524904 3.068399 4.455377 12 C 6.252711 4.953554 3.885585 4.542233 5.927925 13 C 7.009315 5.685985 4.709576 5.414524 6.787101 14 C 8.408557 7.057825 6.142884 6.870730 8.248580 15 C 9.125380 7.760089 6.866254 7.609340 8.994024 16 C 10.479483 9.104693 8.244285 8.994585 10.380629 17 C 11.157889 9.785461 8.940294 9.686640 11.068114 18 C 10.593893 9.251362 8.411089 9.133360 10.487819 19 C 9.252932 7.927832 7.061517 7.768845 9.113750 20 H 8.966551 7.697606 6.857556 7.520975 8.812125 21 H 11.295107 9.977936 9.167676 9.872154 11.198727 22 H 12.224685 10.847930 10.020516 10.771269 12.153591 23 H 11.106286 9.737331 8.896833 9.646332 11.023302 24 H 8.740812 7.396420 6.507204 7.239978 8.605248 25 H 6.723542 5.451448 4.528446 5.214860 6.529428 26 H 6.846717 5.575107 4.525293 5.114349 6.472899 27 H 5.164161 4.154698 2.784033 2.799106 4.146832 28 H 4.014718 2.622846 2.168915 3.461150 4.602524 29 H 2.151400 1.087750 2.155141 3.397028 3.868230 30 H 1.086916 2.151382 3.420254 3.875816 3.400630 6 7 8 9 10 6 C 0.000000 7 H 1.086617 0.000000 8 H 2.157777 2.488623 0.000000 9 H 3.399894 4.294309 2.459337 0.000000 10 C 4.292437 5.378992 4.678788 2.772130 0.000000 11 C 5.244111 6.314626 5.126179 2.798480 1.345141 12 C 6.669919 7.748777 6.590466 4.218096 2.492256 13 C 7.490241 8.567609 7.453997 5.093590 3.306802 14 C 8.941197 10.021728 8.903810 6.514810 4.708315 15 C 9.682210 10.766933 9.648605 7.243472 5.409410 16 C 11.063790 12.149351 11.026485 8.609623 6.782245 17 C 11.749176 12.831803 11.706566 9.292590 7.488164 18 C 11.162308 12.229725 11.118085 8.752320 7.010014 19 C 9.791011 10.854059 9.749460 7.408382 5.687794 20 H 9.472895 10.507848 9.430350 7.183622 5.590021 21 H 11.860833 12.911933 11.814254 9.493094 7.811008 22 H 12.831450 13.914537 12.787607 10.368153 8.565275 23 H 11.698757 12.779657 11.664602 9.261908 7.447012 24 H 9.284336 10.359809 9.260182 6.894900 5.085866 25 H 7.194869 8.248644 7.197449 4.947917 3.264409 26 H 7.237318 8.300654 7.091042 4.741090 3.207955 27 H 5.166726 6.182525 4.618862 2.187601 2.106941 28 H 4.830930 5.896137 5.563263 3.831996 1.089893 29 H 3.399730 4.298901 4.955215 4.302337 2.662129 30 H 2.156912 2.490366 4.301739 4.961951 4.626248 11 12 13 14 15 11 C 0.000000 12 C 1.474133 0.000000 13 C 2.493018 1.345104 0.000000 14 C 3.885966 2.524499 1.470121 0.000000 15 C 4.541777 3.067903 2.533903 1.407792 0.000000 16 C 5.927540 4.454782 3.802456 2.435557 1.391679 17 C 6.670260 5.243643 4.292757 2.823519 2.421560 18 C 6.253536 4.952770 3.768588 2.440715 2.788643 19 C 4.954683 3.748771 2.475522 1.406238 2.410274 20 H 4.964078 4.001966 2.662766 2.155176 3.396865 21 H 7.102986 5.881171 4.626465 3.420190 3.875535 22 H 7.749060 6.314120 5.379303 3.910123 3.405824 23 H 6.589429 5.125341 4.678527 3.415614 2.147446 24 H 4.217417 2.798580 2.772152 2.164312 1.086354 25 H 2.692497 2.086847 1.089950 2.168912 3.460621 26 H 2.182351 1.092030 2.106900 2.783327 2.799113 27 H 1.091957 2.182804 3.209748 4.527421 5.117604 28 H 2.086420 2.690567 3.261921 4.524001 5.204861 29 H 4.001904 4.962078 5.585008 6.850085 7.508401 30 H 5.881761 7.101961 7.808896 9.163287 9.862013 16 17 18 19 20 16 C 0.000000 17 C 1.398272 0.000000 18 C 2.411993 1.395154 0.000000 19 C 2.780380 2.416329 1.393970 0.000000 20 H 3.868132 3.399831 2.151339 1.087754 0.000000 21 H 3.400478 2.157006 1.086919 2.151267 2.471935 22 H 2.160200 1.086607 2.158422 3.402989 4.298945 23 H 1.087012 2.157755 3.398723 3.867364 4.955115 24 H 2.143273 3.399684 3.874811 3.400691 4.302470 25 H 4.602359 4.831472 4.015553 2.623815 2.347595 26 H 4.146187 5.165469 5.162449 4.153270 4.637051 27 H 6.476092 7.240004 6.848508 5.576639 5.576460 28 H 6.519709 7.188970 6.721719 5.451285 5.380091 29 H 8.798850 9.462769 8.960396 7.693341 7.503010 30 H 11.187828 11.853798 11.292769 9.977479 9.683994 21 22 23 24 25 21 H 0.000000 22 H 2.490533 0.000000 23 H 4.301753 2.488812 0.000000 24 H 4.961704 4.294094 2.458700 0.000000 25 H 4.679221 5.896680 5.562743 3.831370 0.000000 26 H 6.177873 6.181198 4.618343 2.189753 3.058161 27 H 7.688892 8.303424 7.094463 4.745649 3.411314 28 H 7.507115 8.242350 7.184883 4.934188 3.209671 29 H 9.679685 10.496953 9.414068 7.168184 5.375675 30 H 11.973835 12.904045 11.799655 9.479480 7.506848 26 27 28 29 30 26 H 0.000000 27 H 2.610712 0.000000 28 H 3.408784 3.057862 0.000000 29 H 5.575440 4.638355 2.345804 0.000000 30 H 7.687584 6.179876 4.678277 2.472252 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4042345 0.1453455 0.1447785 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.2171654157 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002008 0.002847 -0.000087 Rot= 1.000000 -0.000147 0.000000 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103468995 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025933 0.000014801 -0.000015905 2 6 0.000011410 -0.000019357 0.000032989 3 6 -0.000078322 -0.000056058 -0.000100225 4 6 -0.000001161 0.000014848 0.000022278 5 6 -0.000006398 0.000015226 -0.000023376 6 6 -0.000000497 -0.000009646 0.000026079 7 1 -0.000005534 -0.000004306 0.000002395 8 1 -0.000006792 0.000010973 0.000000054 9 1 -0.000036764 -0.000010985 0.000000870 10 6 -0.003629561 -0.004295098 0.000802092 11 6 0.004259618 0.010680403 -0.002734879 12 6 0.003933892 -0.010710367 0.003109170 13 6 -0.003520408 0.004324775 -0.001126218 14 6 -0.000083725 0.000074763 0.000082430 15 6 0.000005620 -0.000028702 -0.000016344 16 6 0.000001582 -0.000020396 0.000020127 17 6 -0.000007560 -0.000010085 -0.000018845 18 6 0.000022273 0.000003150 0.000018086 19 6 0.000017282 0.000033990 -0.000034368 20 1 -0.000000674 0.000015267 0.000001261 21 1 0.000014480 0.000009005 -0.000005905 22 1 0.000000646 0.000003265 -0.000003100 23 1 -0.000006130 -0.000008109 -0.000001600 24 1 -0.000026895 0.000004854 -0.000000949 25 1 -0.000137785 0.000136343 0.000018696 26 1 -0.000282741 0.000840175 -0.000393915 27 1 -0.000320668 -0.000836793 0.000365798 28 1 -0.000140228 -0.000140078 -0.000033589 29 1 -0.000011565 -0.000023735 0.000000183 30 1 0.000010673 -0.000008125 0.000006707 ------------------------------------------------------------------- Cartesian Forces: Max 0.010710367 RMS 0.001961262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006331513 RMS 0.000754517 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.00217 0.01071 0.01796 0.01888 Eigenvalues --- 0.02006 0.02045 0.02059 0.02065 0.02086 Eigenvalues --- 0.02100 0.02113 0.02131 0.02139 0.02163 Eigenvalues --- 0.02171 0.02181 0.02210 0.02332 0.02374 Eigenvalues --- 0.02492 0.02514 0.02636 0.02768 0.02834 Eigenvalues --- 0.02977 0.12913 0.13723 0.15001 0.15528 Eigenvalues --- 0.15675 0.15902 0.15972 0.15998 0.16000 Eigenvalues --- 0.16004 0.16017 0.16042 0.16069 0.16144 Eigenvalues --- 0.17695 0.20506 0.21116 0.21675 0.21944 Eigenvalues --- 0.22061 0.22169 0.22511 0.23005 0.23489 Eigenvalues --- 0.25839 0.27185 0.34120 0.34788 0.34856 Eigenvalues --- 0.35022 0.35056 0.35077 0.35105 0.35156 Eigenvalues --- 0.35169 0.35178 0.35190 0.35212 0.35241 Eigenvalues --- 0.35387 0.35548 0.37012 0.39396 0.41101 Eigenvalues --- 0.41427 0.42021 0.42217 0.43440 0.44596 Eigenvalues --- 0.45273 0.45365 0.46150 0.46343 0.47127 Eigenvalues --- 0.47679 0.55875 0.565481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24358827D-04 EMin= 2.13954709D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01469021 RMS(Int)= 0.00012561 Iteration 2 RMS(Cart)= 0.00040506 RMS(Int)= 0.00003820 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003820 Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000307 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63418 0.00000 0.00000 0.00004 0.00004 2.63422 R2 2.63635 -0.00002 0.00000 -0.00016 -0.00016 2.63618 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65745 -0.00005 0.00000 -0.00018 -0.00018 2.65727 R5 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R6 2.66043 -0.00003 0.00000 -0.00030 -0.00030 2.66013 R7 2.77813 0.00005 0.00000 0.00072 0.00072 2.77886 R8 2.62986 0.00000 0.00000 0.00008 0.00008 2.62994 R9 2.05281 -0.00001 0.00000 0.00002 0.00002 2.05283 R10 2.64254 -0.00004 0.00000 -0.00003 -0.00003 2.64251 R11 2.05415 -0.00001 0.00000 -0.00007 -0.00007 2.05408 R12 2.05341 0.00000 0.00000 0.00003 0.00003 2.05343 R13 2.54195 0.00001 0.00000 -0.00131 -0.00131 2.54064 R14 2.05960 0.00001 0.00000 -0.00001 -0.00001 2.05959 R15 2.78571 0.00054 0.00000 0.00400 0.00400 2.78971 R16 2.06350 0.00008 0.00000 0.00019 0.00019 2.06369 R17 2.54188 0.00000 0.00000 -0.00144 -0.00144 2.54044 R18 2.06364 0.00008 0.00000 0.00023 0.00023 2.06387 R19 2.77813 0.00005 0.00000 0.00065 0.00065 2.77878 R20 2.05971 0.00001 0.00000 0.00002 0.00002 2.05972 R21 2.66034 -0.00003 0.00000 -0.00009 -0.00009 2.66026 R22 2.65741 -0.00005 0.00000 -0.00030 -0.00030 2.65711 R23 2.62989 0.00001 0.00000 -0.00013 -0.00013 2.62976 R24 2.05291 -0.00001 0.00000 -0.00002 -0.00002 2.05290 R25 2.64235 -0.00003 0.00000 0.00012 0.00012 2.64247 R26 2.05416 -0.00001 0.00000 -0.00008 -0.00008 2.05408 R27 2.63646 -0.00004 0.00000 -0.00025 -0.00025 2.63621 R28 2.05339 0.00000 0.00000 0.00004 0.00004 2.05343 R29 2.63422 0.00000 0.00000 0.00008 0.00008 2.63431 R30 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R31 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 A1 2.09549 0.00000 0.00000 0.00009 0.00009 2.09558 A2 2.09016 0.00000 0.00000 0.00000 0.00000 2.09016 A3 2.09754 0.00000 0.00000 -0.00009 -0.00009 2.09745 A4 2.11693 -0.00001 0.00000 0.00011 0.00011 2.11703 A5 2.08906 0.00001 0.00000 0.00003 0.00003 2.08909 A6 2.07719 0.00000 0.00000 -0.00014 -0.00014 2.07706 A7 2.05723 0.00001 0.00000 -0.00019 -0.00019 2.05704 A8 2.07229 0.00002 0.00000 -0.00036 -0.00036 2.07193 A9 2.15366 -0.00003 0.00000 0.00055 0.00055 2.15421 A10 2.11019 0.00000 0.00000 0.00019 0.00019 2.11039 A11 2.09138 -0.00001 0.00000 0.00021 0.00021 2.09160 A12 2.08155 0.00001 0.00000 -0.00039 -0.00039 2.08116 A13 2.10207 -0.00001 0.00000 -0.00002 -0.00002 2.10205 A14 2.08711 0.00001 0.00000 0.00005 0.00005 2.08716 A15 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A16 2.08441 0.00000 0.00000 -0.00018 -0.00018 2.08423 A17 2.10030 0.00000 0.00000 0.00010 0.00010 2.10040 A18 2.09846 0.00000 0.00000 0.00008 0.00008 2.09854 A19 2.22427 -0.00003 0.00000 0.00067 0.00067 2.22494 A20 2.00739 -0.00004 0.00000 -0.00091 -0.00091 2.00648 A21 2.05152 0.00007 0.00000 0.00024 0.00024 2.05176 A22 2.16762 0.00048 0.00000 0.00139 0.00120 2.16882 A23 2.08209 0.00064 0.00000 0.00471 0.00453 2.08662 A24 2.02041 -0.00059 0.00000 -0.00069 -0.00089 2.01952 A25 2.16883 0.00044 0.00000 0.00103 0.00085 2.16968 A26 2.01964 -0.00058 0.00000 -0.00041 -0.00060 2.01904 A27 2.08198 0.00065 0.00000 0.00463 0.00445 2.08643 A28 2.22368 0.00001 0.00000 0.00095 0.00095 2.22463 A29 2.05219 0.00005 0.00000 -0.00001 -0.00001 2.05217 A30 2.00732 -0.00006 0.00000 -0.00094 -0.00094 2.00638 A31 2.15343 0.00002 0.00000 0.00018 0.00018 2.15362 A32 2.07277 -0.00002 0.00000 -0.00025 -0.00025 2.07252 A33 2.05698 0.00000 0.00000 0.00007 0.00007 2.05705 A34 2.11041 0.00000 0.00000 0.00007 0.00007 2.11048 A35 2.09169 -0.00001 0.00000 -0.00009 -0.00009 2.09160 A36 2.08102 0.00001 0.00000 0.00004 0.00004 2.08105 A37 2.10215 0.00000 0.00000 -0.00016 -0.00016 2.10198 A38 2.08693 0.00000 0.00000 0.00027 0.00027 2.08719 A39 2.09409 0.00000 0.00000 -0.00011 -0.00011 2.09398 A40 2.08415 -0.00001 0.00000 0.00009 0.00009 2.08424 A41 2.09866 0.00000 0.00000 -0.00006 -0.00006 2.09860 A42 2.10036 0.00001 0.00000 -0.00003 -0.00003 2.10033 A43 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09564 A44 2.09760 0.00000 0.00000 -0.00008 -0.00008 2.09752 A45 2.08993 0.00000 0.00000 0.00010 0.00010 2.09003 A46 2.11698 0.00001 0.00000 -0.00004 -0.00004 2.11694 A47 2.07728 -0.00001 0.00000 -0.00004 -0.00004 2.07724 A48 2.08892 0.00000 0.00000 0.00009 0.00009 2.08901 D1 0.00320 0.00001 0.00000 -0.00164 -0.00164 0.00155 D2 3.14048 0.00001 0.00000 -0.00085 -0.00085 3.13962 D3 -3.13968 0.00000 0.00000 -0.00007 -0.00007 -3.13975 D4 -0.00240 0.00000 0.00000 0.00073 0.00073 -0.00167 D5 0.00270 0.00000 0.00000 0.00180 0.00180 0.00450 D6 3.13924 -0.00001 0.00000 0.00111 0.00111 3.14035 D7 -3.13760 0.00000 0.00000 0.00022 0.00022 -3.13739 D8 -0.00107 0.00000 0.00000 -0.00047 -0.00047 -0.00154 D9 -0.00918 -0.00001 0.00000 0.00086 0.00086 -0.00832 D10 3.13136 -0.00002 0.00000 0.00138 0.00138 3.13274 D11 3.13670 -0.00001 0.00000 0.00007 0.00007 3.13676 D12 -0.00595 -0.00002 0.00000 0.00059 0.00059 -0.00536 D13 0.00950 0.00001 0.00000 -0.00026 -0.00026 0.00925 D14 -3.12056 0.00002 0.00000 -0.00225 -0.00225 -3.12280 D15 -3.13098 0.00001 0.00000 -0.00081 -0.00081 -3.13178 D16 0.02215 0.00002 0.00000 -0.00280 -0.00280 0.01935 D17 -3.00568 -0.00006 0.00000 -0.01327 -0.01327 -3.01895 D18 0.13594 0.00008 0.00000 -0.01083 -0.01083 0.12511 D19 0.13479 -0.00006 0.00000 -0.01271 -0.01271 0.12208 D20 -3.00677 0.00008 0.00000 -0.01028 -0.01028 -3.01705 D21 -0.00390 0.00000 0.00000 0.00045 0.00045 -0.00345 D22 -3.13964 0.00000 0.00000 -0.00059 -0.00059 -3.14023 D23 3.12623 -0.00001 0.00000 0.00243 0.00243 3.12866 D24 -0.00952 -0.00001 0.00000 0.00139 0.00139 -0.00813 D25 -0.00235 0.00000 0.00000 -0.00121 -0.00121 -0.00357 D26 -3.13890 0.00000 0.00000 -0.00052 -0.00052 -3.13942 D27 3.13337 0.00000 0.00000 -0.00017 -0.00017 3.13320 D28 -0.00317 0.00000 0.00000 0.00052 0.00052 -0.00265 D29 3.07314 0.00181 0.00000 0.01456 0.01460 3.08774 D30 0.11211 -0.00174 0.00000 -0.02243 -0.02247 0.08965 D31 -0.06848 0.00167 0.00000 0.01207 0.01211 -0.05637 D32 -3.02951 -0.00187 0.00000 -0.02492 -0.02496 -3.05447 D33 1.38230 -0.00633 0.00000 0.00000 0.00000 1.38230 D34 -1.93195 -0.00280 0.00000 0.03574 0.03572 -1.89623 D35 -1.93408 -0.00279 0.00000 0.03630 0.03628 -1.89780 D36 1.03486 0.00074 0.00000 0.07204 0.07200 1.10686 D37 3.07671 0.00178 0.00000 0.01411 0.01415 3.09086 D38 -0.06528 0.00166 0.00000 0.01190 0.01194 -0.05334 D39 0.11353 -0.00175 0.00000 -0.02234 -0.02238 0.09116 D40 -3.02846 -0.00188 0.00000 -0.02455 -0.02459 -3.05305 D41 0.14302 -0.00007 0.00000 -0.01470 -0.01470 0.12832 D42 -2.99872 -0.00006 0.00000 -0.01493 -0.01493 -3.01365 D43 -2.99818 0.00006 0.00000 -0.01254 -0.01254 -3.01072 D44 0.14326 0.00006 0.00000 -0.01277 -0.01277 0.13049 D45 -3.13160 0.00001 0.00000 -0.00067 -0.00067 -3.13226 D46 0.02236 0.00002 0.00000 -0.00198 -0.00198 0.02038 D47 0.01014 0.00001 0.00000 -0.00043 -0.00043 0.00971 D48 -3.11909 0.00001 0.00000 -0.00174 -0.00174 -3.12083 D49 3.13184 -0.00002 0.00000 0.00122 0.00122 3.13306 D50 -0.00563 -0.00001 0.00000 0.00014 0.00014 -0.00549 D51 -0.00989 -0.00001 0.00000 0.00100 0.00100 -0.00889 D52 3.13582 0.00000 0.00000 -0.00008 -0.00008 3.13574 D53 -0.00414 0.00000 0.00000 -0.00032 -0.00032 -0.00445 D54 -3.13947 0.00000 0.00000 0.00046 0.00046 -3.13901 D55 3.12517 -0.00001 0.00000 0.00099 0.00099 3.12616 D56 -0.01017 0.00000 0.00000 0.00177 0.00177 -0.00840 D57 -0.00246 0.00000 0.00000 0.00052 0.00052 -0.00194 D58 -3.13859 0.00000 0.00000 0.00032 0.00032 -3.13827 D59 3.13285 0.00000 0.00000 -0.00026 -0.00026 3.13259 D60 -0.00328 0.00000 0.00000 -0.00047 -0.00047 -0.00374 D61 0.00275 0.00000 0.00000 0.00003 0.00003 0.00278 D62 -3.13725 0.00000 0.00000 -0.00012 -0.00012 -3.13737 D63 3.13886 0.00000 0.00000 0.00024 0.00024 3.13910 D64 -0.00113 0.00000 0.00000 0.00008 0.00008 -0.00104 D65 0.00358 0.00001 0.00000 -0.00081 -0.00081 0.00277 D66 3.14102 0.00000 0.00000 0.00028 0.00028 3.14130 D67 -3.13961 0.00000 0.00000 -0.00065 -0.00065 -3.14026 D68 -0.00216 0.00000 0.00000 0.00043 0.00043 -0.00173 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.047127 0.001800 NO RMS Displacement 0.014934 0.001200 NO Predicted change in Energy=-6.334760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379592 0.866332 -0.118368 2 6 0 0.376709 0.992033 1.269919 3 6 0 1.224142 0.211227 2.075834 4 6 0 2.072215 -0.712769 1.436637 5 6 0 2.077189 -0.838754 0.050655 6 6 0 1.232708 -0.048728 -0.735542 7 1 0 1.237823 -0.151228 -1.817316 8 1 0 2.739958 -1.560201 -0.420263 9 1 0 2.727473 -1.344805 2.029291 10 6 0 1.182366 0.398427 3.533778 11 6 0 1.996013 -0.150339 4.452676 12 6 0 1.930757 0.138394 5.898945 13 6 0 1.034463 -0.405257 6.740585 14 6 0 0.943374 -0.214000 8.195714 15 6 0 1.727897 0.714508 8.905748 16 6 0 1.607122 0.845317 10.285920 17 6 0 0.695966 0.056567 10.995151 18 6 0 -0.095050 -0.863454 10.306721 19 6 0 0.027947 -0.993900 8.924284 20 1 0 -0.591729 -1.713420 8.393745 21 1 0 -0.810091 -1.480037 10.845137 22 1 0 0.602057 0.163494 12.072419 23 1 0 2.221995 1.570978 10.812089 24 1 0 2.431639 1.347297 8.372388 25 1 0 0.278312 -1.065040 6.315226 26 1 0 2.751836 0.736763 6.299668 27 1 0 2.847626 -0.751722 4.127583 28 1 0 0.392743 1.059742 3.890172 29 1 0 -0.289649 1.708777 1.744712 30 1 0 -0.284726 1.483799 -0.717311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393970 0.000000 3 C 2.440687 1.406165 0.000000 4 C 2.788651 2.410163 1.407683 0.000000 5 C 2.411996 2.780291 2.435467 1.391705 0.000000 6 C 1.395007 2.416153 2.823382 2.421587 1.398354 7 H 2.158335 3.402878 3.910009 3.405840 2.160218 8 H 3.398607 3.867242 3.415575 2.147580 1.086974 9 H 3.874805 3.400522 2.164118 1.086310 2.143352 10 C 3.768495 2.475178 1.470507 2.534678 3.803087 11 C 4.953876 3.749280 2.525053 3.068978 4.456264 12 C 6.256522 4.956979 3.888546 4.544962 5.931168 13 C 7.006500 5.684474 4.709133 5.413258 6.784568 14 C 8.402912 7.052819 6.141057 6.870820 8.247292 15 C 9.125549 7.759420 6.866934 7.612049 8.997071 16 C 10.476474 9.100754 8.243438 8.997431 10.383531 17 C 11.147472 9.775334 8.936281 9.687680 11.067582 18 C 10.578277 9.237379 8.404922 9.132258 10.483612 19 C 9.238706 7.915483 7.055812 7.766784 9.108499 20 H 8.947327 7.681552 6.849646 7.516599 8.803142 21 H 11.274717 9.960141 9.159648 9.869968 11.192339 22 H 12.213058 10.836571 10.016037 10.772608 12.153326 23 H 11.107019 9.736183 8.897572 9.650754 11.028882 24 H 8.748438 7.402298 6.511167 7.244149 8.611370 25 H 6.718005 5.449436 4.527239 5.209877 6.521657 26 H 6.843648 5.568192 4.522257 5.119775 6.479781 27 H 5.170822 4.160812 2.787947 2.800709 4.149999 28 H 4.013225 2.621176 2.168645 3.461539 4.602557 29 H 2.151433 1.087742 2.154962 3.396645 3.868031 30 H 1.086884 2.151375 3.420202 3.875510 3.400392 6 7 8 9 10 6 C 0.000000 7 H 1.086631 0.000000 8 H 2.157719 2.488648 0.000000 9 H 3.399770 4.294190 2.459038 0.000000 10 C 4.292968 5.379535 4.679397 2.773030 0.000000 11 C 5.245052 6.315667 5.127056 2.799032 1.344448 12 C 6.673732 7.752723 6.593362 4.220054 2.494338 13 C 7.487249 8.564085 7.451198 5.093655 3.309290 14 C 8.937469 10.017554 8.903652 6.518167 4.708060 15 C 9.684121 10.769111 9.652619 7.247453 5.408842 16 C 11.064002 12.149807 11.031419 8.615320 6.780233 17 C 11.743438 12.825603 11.709121 9.299329 7.485021 18 C 11.151605 12.217859 11.117145 8.758663 7.006918 19 C 9.780442 10.842318 9.746603 7.412929 5.685843 20 H 9.457465 10.490637 9.423924 7.187437 5.588076 21 H 11.846257 12.895634 11.811795 9.500094 7.807335 22 H 12.825234 13.907839 12.790968 10.375779 8.561562 23 H 11.702561 12.784227 11.672117 9.267947 7.445100 24 H 9.291970 10.368261 9.266030 6.897087 5.086569 25 H 7.187286 8.239778 7.188303 4.944279 3.270398 26 H 7.240091 8.304588 7.101665 4.750751 3.198101 27 H 5.172248 6.188205 4.620404 2.183807 2.109157 28 H 4.830266 5.895423 5.563575 3.833495 1.089889 29 H 3.399714 4.298933 4.954982 4.302136 2.661691 30 H 2.156752 2.490277 4.301498 4.961670 4.626246 11 12 13 14 15 11 C 0.000000 12 C 1.476251 0.000000 13 C 2.494812 1.344343 0.000000 14 C 3.888757 2.524729 1.470468 0.000000 15 C 4.544193 3.068212 2.534295 1.407747 0.000000 16 C 5.930371 4.455338 3.802798 2.435504 1.391608 17 C 6.673598 5.244304 4.292924 2.823343 2.421441 18 C 6.257069 4.953391 3.768696 2.440587 2.788516 19 C 4.957838 3.749061 2.475503 1.406082 2.410151 20 H 4.967057 4.002022 2.662466 2.154998 3.396710 21 H 7.106748 5.881869 4.626540 3.420078 3.875389 22 H 7.752554 6.314892 5.379490 3.909968 3.405722 23 H 6.592127 5.126022 4.678983 3.415617 2.147513 24 H 4.218628 2.798258 2.772422 2.164207 1.086346 25 H 2.693746 2.086174 1.089959 2.168597 3.461054 26 H 2.183940 1.092151 2.109025 2.787378 2.800107 27 H 1.092059 2.184188 3.199278 4.523827 5.121961 28 H 2.085948 2.692497 3.268468 4.523639 5.201714 29 H 4.001704 4.965275 5.584010 6.843453 7.505964 30 H 5.882257 7.105865 7.805704 9.156024 9.861325 16 17 18 19 20 16 C 0.000000 17 C 1.398335 0.000000 18 C 2.411995 1.395020 0.000000 19 C 2.780389 2.416241 1.394014 0.000000 20 H 3.868127 3.399753 2.151420 1.087740 0.000000 21 H 3.400429 2.156818 1.086900 2.151351 2.472139 22 H 2.160236 1.086627 2.158303 3.402928 4.298904 23 H 1.086971 2.157711 3.398610 3.867331 4.955068 24 H 2.143226 3.399622 3.874689 3.400518 4.302231 25 H 4.602349 4.830543 4.013985 2.622009 2.344698 26 H 4.148779 5.170767 5.169326 4.159733 4.644134 27 H 6.481859 7.241993 6.844967 5.569343 5.563647 28 H 6.513547 7.181855 6.716303 5.449111 5.379757 29 H 8.791789 9.448379 8.942161 7.677994 7.484139 30 H 11.182927 11.839786 11.272749 9.959775 9.660632 21 22 23 24 25 21 H 0.000000 22 H 2.490298 0.000000 23 H 4.301550 2.488703 0.000000 24 H 4.961564 4.294064 2.458887 0.000000 25 H 4.677279 5.895709 5.563118 3.832506 0.000000 26 H 6.185695 6.186667 4.619372 2.184365 3.060239 27 H 7.683415 8.306662 7.104152 4.753661 3.389001 28 H 7.501255 8.233848 7.177776 4.932550 3.226249 29 H 9.656973 10.480677 9.409818 7.173714 5.376452 30 H 11.947826 12.888243 11.799081 9.487882 7.501345 26 27 28 29 30 26 H 0.000000 27 H 2.634903 0.000000 28 H 3.387522 3.060101 0.000000 29 H 5.562649 4.644850 2.343054 0.000000 30 H 7.682237 6.187260 4.676290 2.472286 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3909778 0.1454997 0.1448456 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.2060084398 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001948 0.001068 0.000178 Rot= 1.000000 -0.000059 -0.000012 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103532374 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093248 0.000148535 -0.000034145 2 6 -0.000044485 -0.000052452 0.000052158 3 6 -0.000046605 0.000014997 -0.000060599 4 6 0.000112958 -0.000033091 -0.000016172 5 6 0.000017209 0.000076282 0.000009140 6 6 -0.000087350 -0.000134593 0.000036906 7 1 -0.000006569 -0.000002855 0.000013357 8 1 0.000015816 -0.000004032 0.000000581 9 1 -0.000048323 -0.000015148 -0.000003354 10 6 -0.003362544 -0.003863339 0.000631418 11 6 0.003435793 0.007892347 -0.001431198 12 6 0.003295687 -0.007880813 0.001711885 13 6 -0.003380839 0.003807857 -0.000911205 14 6 0.000045711 0.000050630 0.000031092 15 6 0.000035875 -0.000048874 -0.000054642 16 6 -0.000131984 0.000005119 0.000031731 17 6 0.000045093 0.000050032 0.000031621 18 6 0.000000705 -0.000038901 0.000010628 19 6 -0.000013253 0.000045631 -0.000030438 20 1 0.000006164 -0.000012651 0.000010701 21 1 0.000006057 -0.000008195 -0.000009682 22 1 0.000008369 -0.000002955 -0.000012942 23 1 0.000045192 -0.000014237 -0.000001537 24 1 -0.000004571 0.000003509 0.000039542 25 1 -0.000007470 -0.000016486 0.000006194 26 1 -0.000001027 0.000024022 -0.000078738 27 1 0.000006007 -0.000015508 0.000038880 28 1 0.000000620 0.000029689 0.000000280 29 1 -0.000020384 -0.000008811 -0.000014665 30 1 -0.000015103 0.000004292 0.000003200 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892347 RMS 0.001511382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005324731 RMS 0.000626651 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.34D-05 DEPred=-6.33D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 9.4145D-01 3.3072D-01 Trust test= 1.00D+00 RLast= 1.10D-01 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00216 0.01062 0.01796 0.01888 Eigenvalues --- 0.02006 0.02039 0.02058 0.02064 0.02082 Eigenvalues --- 0.02100 0.02112 0.02131 0.02139 0.02163 Eigenvalues --- 0.02172 0.02181 0.02208 0.02324 0.02375 Eigenvalues --- 0.02494 0.02546 0.02611 0.02769 0.02831 Eigenvalues --- 0.02982 0.12948 0.13739 0.15016 0.15527 Eigenvalues --- 0.15683 0.15911 0.15977 0.15998 0.16001 Eigenvalues --- 0.16005 0.16017 0.16052 0.16070 0.16152 Eigenvalues --- 0.17720 0.20499 0.21118 0.21676 0.21945 Eigenvalues --- 0.22063 0.22168 0.22505 0.23005 0.23493 Eigenvalues --- 0.25838 0.27187 0.34140 0.34788 0.34861 Eigenvalues --- 0.35022 0.35055 0.35077 0.35105 0.35157 Eigenvalues --- 0.35169 0.35179 0.35190 0.35212 0.35241 Eigenvalues --- 0.35386 0.35549 0.37031 0.39413 0.41101 Eigenvalues --- 0.41427 0.42021 0.42216 0.43439 0.44596 Eigenvalues --- 0.45275 0.45364 0.46149 0.46343 0.47127 Eigenvalues --- 0.47679 0.55859 0.565461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11571688D-06 EMin= 2.12852121D-03 Quartic linear search produced a step of 0.02342. Iteration 1 RMS(Cart)= 0.00255301 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00000 0.00000 0.00002 0.00002 2.63424 R2 2.63618 0.00003 0.00000 0.00006 0.00006 2.63624 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.65727 -0.00001 0.00000 -0.00003 -0.00004 2.65723 R5 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 R6 2.66013 0.00004 -0.00001 0.00011 0.00010 2.66023 R7 2.77886 0.00001 0.00002 0.00001 0.00003 2.77889 R8 2.62994 -0.00004 0.00000 -0.00008 -0.00007 2.62987 R9 2.05283 -0.00002 0.00000 -0.00005 -0.00005 2.05278 R10 2.64251 -0.00001 0.00000 -0.00002 -0.00002 2.64248 R11 2.05408 0.00001 0.00000 0.00004 0.00004 2.05412 R12 2.05343 -0.00001 0.00000 -0.00003 -0.00003 2.05340 R13 2.54064 0.00005 -0.00003 0.00010 0.00007 2.54070 R14 2.05959 0.00002 0.00000 0.00005 0.00005 2.05964 R15 2.78971 -0.00003 0.00009 -0.00003 0.00006 2.78977 R16 2.06369 0.00000 0.00000 0.00001 0.00001 2.06370 R17 2.54044 0.00015 -0.00003 0.00026 0.00023 2.54067 R18 2.06387 -0.00002 0.00001 -0.00006 -0.00006 2.06381 R19 2.77878 0.00005 0.00002 0.00012 0.00013 2.77891 R20 2.05972 0.00001 0.00000 0.00002 0.00002 2.05974 R21 2.66026 -0.00001 0.00000 -0.00004 -0.00004 2.66021 R22 2.65711 0.00000 -0.00001 0.00003 0.00002 2.65713 R23 2.62976 0.00004 0.00000 0.00007 0.00007 2.62982 R24 2.05290 -0.00002 0.00000 -0.00006 -0.00006 2.05284 R25 2.64247 -0.00005 0.00000 -0.00008 -0.00008 2.64239 R26 2.05408 0.00001 0.00000 0.00004 0.00004 2.05412 R27 2.63621 0.00002 -0.00001 0.00003 0.00003 2.63623 R28 2.05343 -0.00001 0.00000 -0.00004 -0.00004 2.05339 R29 2.63431 0.00002 0.00000 0.00003 0.00004 2.63434 R30 2.05394 0.00000 0.00000 0.00000 -0.00001 2.05394 R31 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 A1 2.09558 -0.00003 0.00000 -0.00010 -0.00010 2.09548 A2 2.09016 0.00000 0.00000 -0.00003 -0.00003 2.09013 A3 2.09745 0.00002 0.00000 0.00013 0.00012 2.09757 A4 2.11703 -0.00001 0.00000 -0.00004 -0.00004 2.11700 A5 2.08909 -0.00001 0.00000 -0.00010 -0.00010 2.08899 A6 2.07706 0.00003 0.00000 0.00014 0.00014 2.07720 A7 2.05704 0.00004 0.00000 0.00015 0.00014 2.05718 A8 2.07193 -0.00001 -0.00001 -0.00003 -0.00004 2.07190 A9 2.15421 -0.00003 0.00001 -0.00012 -0.00010 2.15410 A10 2.11039 -0.00003 0.00000 -0.00013 -0.00013 2.11026 A11 2.09160 0.00001 0.00000 0.00002 0.00002 2.09162 A12 2.08116 0.00002 -0.00001 0.00010 0.00009 2.08126 A13 2.10205 0.00000 0.00000 0.00002 0.00002 2.10207 A14 2.08716 -0.00001 0.00000 -0.00008 -0.00008 2.08708 A15 2.09397 0.00001 0.00000 0.00006 0.00005 2.09402 A16 2.08423 0.00003 0.00000 0.00012 0.00011 2.08435 A17 2.10040 -0.00002 0.00000 -0.00005 -0.00005 2.10035 A18 2.09854 -0.00002 0.00000 -0.00006 -0.00006 2.09848 A19 2.22494 -0.00001 0.00002 -0.00003 -0.00001 2.22493 A20 2.00648 0.00000 -0.00002 0.00001 -0.00002 2.00647 A21 2.05176 0.00001 0.00001 0.00002 0.00003 2.05179 A22 2.16882 0.00007 0.00003 -0.00019 -0.00017 2.16865 A23 2.08662 0.00037 0.00011 0.00035 0.00045 2.08708 A24 2.01952 -0.00012 -0.00002 -0.00015 -0.00017 2.01935 A25 2.16968 0.00008 0.00002 -0.00018 -0.00017 2.16952 A26 2.01904 -0.00016 -0.00001 -0.00040 -0.00042 2.01862 A27 2.08643 0.00039 0.00010 0.00062 0.00072 2.08715 A28 2.22463 0.00000 0.00002 0.00012 0.00014 2.22477 A29 2.05217 0.00001 0.00000 0.00001 0.00001 2.05218 A30 2.00638 -0.00001 -0.00002 -0.00013 -0.00015 2.00623 A31 2.15362 0.00008 0.00000 0.00043 0.00044 2.15405 A32 2.07252 -0.00005 -0.00001 -0.00028 -0.00029 2.07223 A33 2.05705 -0.00003 0.00000 -0.00015 -0.00015 2.05690 A34 2.11048 0.00000 0.00000 -0.00003 -0.00003 2.11045 A35 2.09160 0.00004 0.00000 0.00032 0.00032 2.09192 A36 2.08105 -0.00003 0.00000 -0.00029 -0.00029 2.08076 A37 2.10198 0.00003 0.00000 0.00020 0.00019 2.10218 A38 2.08719 -0.00003 0.00001 -0.00022 -0.00021 2.08698 A39 2.09398 0.00000 0.00000 0.00003 0.00003 2.09401 A40 2.08424 -0.00003 0.00000 -0.00015 -0.00015 2.08409 A41 2.09860 0.00001 0.00000 0.00004 0.00003 2.09863 A42 2.10033 0.00002 0.00000 0.00012 0.00012 2.10045 A43 2.09564 0.00000 0.00000 -0.00004 -0.00004 2.09560 A44 2.09752 0.00001 0.00000 0.00013 0.00013 2.09764 A45 2.09003 -0.00001 0.00000 -0.00009 -0.00009 2.08994 A46 2.11694 0.00003 0.00000 0.00018 0.00018 2.11711 A47 2.07724 0.00000 0.00000 -0.00001 -0.00001 2.07722 A48 2.08901 -0.00002 0.00000 -0.00017 -0.00017 2.08884 D1 0.00155 0.00004 -0.00004 0.00170 0.00166 0.00321 D2 3.13962 0.00004 -0.00002 0.00151 0.00149 3.14111 D3 -3.13975 0.00000 0.00000 -0.00011 -0.00011 -3.13986 D4 -0.00167 -0.00001 0.00002 -0.00030 -0.00029 -0.00196 D5 0.00450 -0.00006 0.00004 -0.00237 -0.00233 0.00217 D6 3.14035 -0.00003 0.00003 -0.00114 -0.00111 3.13924 D7 -3.13739 -0.00001 0.00001 -0.00055 -0.00055 -3.13794 D8 -0.00154 0.00002 -0.00001 0.00068 0.00067 -0.00087 D9 -0.00832 -0.00001 0.00002 -0.00020 -0.00018 -0.00851 D10 3.13274 -0.00001 0.00003 -0.00042 -0.00039 3.13235 D11 3.13676 0.00000 0.00000 -0.00001 -0.00001 3.13676 D12 -0.00536 0.00000 0.00001 -0.00023 -0.00021 -0.00558 D13 0.00925 -0.00001 -0.00001 -0.00061 -0.00061 0.00864 D14 -3.12280 0.00001 -0.00005 0.00066 0.00061 -3.12220 D15 -3.13178 -0.00001 -0.00002 -0.00038 -0.00040 -3.13218 D16 0.01935 0.00002 -0.00007 0.00089 0.00083 0.02018 D17 -3.01895 0.00000 -0.00031 -0.00010 -0.00041 -3.01936 D18 0.12511 0.00000 -0.00025 -0.00051 -0.00076 0.12435 D19 0.12208 0.00000 -0.00030 -0.00033 -0.00062 0.12145 D20 -3.01705 -0.00001 -0.00024 -0.00074 -0.00098 -3.01803 D21 -0.00345 0.00000 0.00001 -0.00008 -0.00007 -0.00352 D22 -3.14023 0.00001 -0.00001 0.00055 0.00054 -3.13970 D23 3.12866 -0.00003 0.00006 -0.00134 -0.00128 3.12738 D24 -0.00813 -0.00001 0.00003 -0.00071 -0.00068 -0.00881 D25 -0.00357 0.00004 -0.00003 0.00157 0.00155 -0.00202 D26 -3.13942 0.00001 -0.00001 0.00034 0.00033 -3.13909 D27 3.13320 0.00002 0.00000 0.00094 0.00094 3.13414 D28 -0.00265 -0.00001 0.00001 -0.00029 -0.00028 -0.00293 D29 3.08774 0.00135 0.00034 0.00029 0.00063 3.08837 D30 0.08965 -0.00134 -0.00053 0.00017 -0.00036 0.08928 D31 -0.05637 0.00136 0.00028 0.00071 0.00099 -0.05538 D32 -3.05447 -0.00133 -0.00058 0.00059 0.00000 -3.05447 D33 1.38230 -0.00532 0.00000 0.00000 0.00000 1.38230 D34 -1.89623 -0.00269 0.00084 0.00034 0.00117 -1.89505 D35 -1.89780 -0.00269 0.00085 0.00016 0.00101 -1.89679 D36 1.10686 -0.00006 0.00169 0.00049 0.00218 1.10903 D37 3.09086 0.00134 0.00033 -0.00024 0.00009 3.09096 D38 -0.05334 0.00135 0.00028 -0.00015 0.00013 -0.05321 D39 0.09116 -0.00135 -0.00052 -0.00051 -0.00104 0.09012 D40 -3.05305 -0.00134 -0.00058 -0.00043 -0.00100 -3.05405 D41 0.12832 0.00000 -0.00034 -0.00366 -0.00400 0.12432 D42 -3.01365 0.00000 -0.00035 -0.00330 -0.00365 -3.01730 D43 -3.01072 -0.00001 -0.00029 -0.00374 -0.00404 -3.01476 D44 0.13049 0.00000 -0.00030 -0.00339 -0.00368 0.12681 D45 -3.13226 0.00000 -0.00002 -0.00036 -0.00038 -3.13264 D46 0.02038 0.00000 -0.00005 -0.00039 -0.00043 0.01995 D47 0.00971 -0.00001 -0.00001 -0.00071 -0.00072 0.00899 D48 -3.12083 0.00000 -0.00004 -0.00074 -0.00078 -3.12161 D49 3.13306 -0.00001 0.00003 -0.00029 -0.00026 3.13280 D50 -0.00549 0.00001 0.00000 0.00030 0.00030 -0.00519 D51 -0.00889 -0.00001 0.00002 0.00005 0.00007 -0.00882 D52 3.13574 0.00001 0.00000 0.00064 0.00063 3.13637 D53 -0.00445 0.00002 -0.00001 0.00084 0.00083 -0.00362 D54 -3.13901 -0.00001 0.00001 -0.00070 -0.00069 -3.13970 D55 3.12616 0.00001 0.00002 0.00087 0.00090 3.12705 D56 -0.00840 -0.00002 0.00004 -0.00067 -0.00063 -0.00903 D57 -0.00194 -0.00001 0.00001 -0.00029 -0.00027 -0.00221 D58 -3.13827 -0.00002 0.00001 -0.00080 -0.00079 -3.13906 D59 3.13259 0.00002 -0.00001 0.00126 0.00126 3.13384 D60 -0.00374 0.00001 -0.00001 0.00076 0.00074 -0.00300 D61 0.00278 -0.00001 0.00000 -0.00037 -0.00037 0.00241 D62 -3.13737 -0.00001 0.00000 -0.00036 -0.00036 -3.13773 D63 3.13910 0.00000 0.00001 0.00014 0.00014 3.13925 D64 -0.00104 0.00000 0.00000 0.00015 0.00015 -0.00089 D65 0.00277 0.00002 -0.00002 0.00049 0.00047 0.00324 D66 3.14130 0.00000 0.00001 -0.00010 -0.00009 3.14121 D67 -3.14026 0.00001 -0.00002 0.00048 0.00047 -3.13980 D68 -0.00173 0.00000 0.00001 -0.00011 -0.00010 -0.00183 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009003 0.001800 NO RMS Displacement 0.002554 0.001200 NO Predicted change in Energy=-6.120350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378144 0.864887 -0.118266 2 6 0 0.375364 0.990809 1.270011 3 6 0 1.224216 0.211465 2.075812 4 6 0 2.073536 -0.711525 1.436702 5 6 0 2.077710 -0.838363 0.050835 6 6 0 1.231221 -0.050391 -0.735242 7 1 0 1.235558 -0.153833 -1.816911 8 1 0 2.741079 -1.559329 -0.420025 9 1 0 2.729461 -1.342774 2.029406 10 6 0 1.182816 0.399190 3.533716 11 6 0 1.997370 -0.148465 4.452526 12 6 0 1.931720 0.140330 5.898797 13 6 0 1.036031 -0.404661 6.740409 14 6 0 0.944262 -0.213570 8.195587 15 6 0 1.730208 0.712637 8.907007 16 6 0 1.607891 0.843219 10.287100 17 6 0 0.694556 0.055975 10.995121 18 6 0 -0.097447 -0.862239 10.305387 19 6 0 0.026541 -0.991921 8.922949 20 1 0 -0.593909 -1.710125 8.391526 21 1 0 -0.814037 -1.478020 10.842655 22 1 0 0.600099 0.162326 12.072378 23 1 0 2.224482 1.566712 10.814287 24 1 0 2.436403 1.343901 8.375146 25 1 0 0.280944 -1.065635 6.314981 26 1 0 2.751525 0.740864 6.298803 27 1 0 2.849365 -0.749517 4.127801 28 1 0 0.392886 1.060177 3.890121 29 1 0 -0.291948 1.706724 1.744722 30 1 0 -0.287372 1.481150 -0.717140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393979 0.000000 3 C 2.440651 1.406144 0.000000 4 C 2.788791 2.410294 1.407735 0.000000 5 C 2.412091 2.780332 2.435391 1.391666 0.000000 6 C 1.395039 2.416118 2.823233 2.421556 1.398342 7 H 2.158320 3.402826 3.909843 3.405764 2.160157 8 H 3.398726 3.867303 3.415522 2.147515 1.086995 9 H 3.874913 3.400597 2.164157 1.086283 2.143351 10 C 3.768467 2.475147 1.470523 2.534667 3.803003 11 C 4.953879 3.749300 2.525091 3.068881 4.456153 12 C 6.256487 4.956937 3.888552 4.544894 5.931089 13 C 7.006139 5.684107 4.708873 5.412937 6.784069 14 C 8.402602 7.052502 6.140902 6.870644 8.246943 15 C 9.127256 7.761230 6.868218 7.612592 8.997674 16 C 10.477804 9.102132 8.244487 8.997977 10.384102 17 C 11.147279 9.775151 8.936375 9.687828 11.067537 18 C 10.576469 9.235549 8.403900 9.131783 10.482735 19 C 9.236608 7.913303 7.054491 7.766125 9.107430 20 H 8.943832 7.677923 6.847358 7.515453 8.801400 21 H 11.271748 9.957174 9.157858 9.869019 11.190833 22 H 12.212889 10.836421 10.016149 10.772754 12.153280 23 H 11.109556 9.738794 8.899335 9.651541 11.029861 24 H 8.752367 7.406450 6.514093 7.245581 8.613077 25 H 6.717368 5.448816 4.526731 5.209259 6.520701 26 H 6.843032 5.567527 4.521790 5.119485 6.479590 27 H 5.171298 4.161296 2.788415 2.800958 4.150301 28 H 4.013169 2.621087 2.168672 3.461615 4.602522 29 H 2.151381 1.087746 2.155034 3.396810 3.868075 30 H 1.086895 2.151377 3.420172 3.875661 3.400520 6 7 8 9 10 6 C 0.000000 7 H 1.086613 0.000000 8 H 2.157759 2.488635 0.000000 9 H 3.399743 4.294122 2.459012 0.000000 10 C 4.292839 5.379389 4.679321 2.772994 0.000000 11 C 5.244954 6.315554 5.126928 2.798900 1.344483 12 C 6.673646 7.752634 6.593286 4.219974 2.494288 13 C 7.486586 8.563320 7.450655 5.093261 3.309169 14 C 8.936928 10.016913 8.903280 6.517962 4.708017 15 C 9.685255 10.770230 9.652834 7.247387 5.410188 16 C 11.064919 12.150713 11.031721 8.615451 6.781301 17 C 11.743115 12.825166 11.709100 9.299537 7.485236 18 C 11.149886 12.215927 11.116548 8.758664 7.006126 19 C 9.778465 10.840143 9.745862 7.412814 5.684715 20 H 9.454295 10.487191 9.422755 7.187232 5.586078 21 H 11.843517 12.892592 11.810733 9.499896 7.805891 22 H 12.824924 13.907412 12.790935 10.375972 8.561799 23 H 11.704409 12.786141 11.672565 9.267915 7.446804 24 H 9.294928 10.371271 9.266963 6.897284 5.089538 25 H 7.186055 8.238346 7.187232 4.943500 3.270247 26 H 7.239834 8.304424 7.101665 4.750767 3.197389 27 H 5.172654 6.188604 4.620632 2.183940 2.109467 28 H 4.830130 5.895264 5.563559 3.833539 1.089917 29 H 3.399665 4.298858 4.955046 4.302255 2.661780 30 H 2.156866 2.490377 4.301662 4.961788 4.626215 11 12 13 14 15 11 C 0.000000 12 C 1.476283 0.000000 13 C 2.494838 1.344465 0.000000 14 C 3.888931 2.524988 1.470538 0.000000 15 C 4.544807 3.068789 2.534637 1.407724 0.000000 16 C 5.931053 4.456021 3.803057 2.435494 1.391643 17 C 6.674180 5.245018 4.293177 2.823544 2.421570 18 C 6.257293 4.953857 3.768716 2.440734 2.788552 19 C 4.957849 3.749293 2.475364 1.406093 2.410032 20 H 4.966813 4.002085 2.662165 2.155003 3.396618 21 H 7.106721 5.882174 4.626367 3.420148 3.875422 22 H 7.753135 6.315599 5.379721 3.910147 3.405813 23 H 6.592830 5.126628 4.679232 3.415546 2.147433 24 H 4.219817 2.799213 2.773243 2.164357 1.086316 25 H 2.693707 2.086294 1.089968 2.168567 3.461389 26 H 2.183665 1.092120 2.109542 2.788358 2.801181 27 H 1.092065 2.184108 3.198879 4.523665 5.121642 28 H 2.086021 2.692380 3.268567 4.523658 5.203686 29 H 4.001863 4.965343 5.583759 6.843202 7.508372 30 H 5.882273 7.105828 7.805301 9.155638 9.863338 16 17 18 19 20 16 C 0.000000 17 C 1.398295 0.000000 18 C 2.411866 1.395033 0.000000 19 C 2.780165 2.416243 1.394033 0.000000 20 H 3.867905 3.399700 2.151337 1.087743 0.000000 21 H 3.400371 2.156905 1.086897 2.151310 2.471915 22 H 2.160202 1.086606 2.158370 3.402963 4.298884 23 H 1.086993 2.157708 3.398549 3.867132 4.954872 24 H 2.143055 3.399567 3.874697 3.400528 4.302340 25 H 4.602417 4.830403 4.013464 2.621383 2.343667 26 H 4.150288 5.172582 5.171006 4.161037 4.645295 27 H 6.481900 7.242383 6.845362 5.569609 5.564014 28 H 6.514955 7.181953 6.715039 5.447446 5.376893 29 H 8.793591 9.448177 8.939932 7.675354 7.479708 30 H 11.184466 11.839442 11.270477 9.957205 9.656396 21 22 23 24 25 21 H 0.000000 22 H 2.490529 0.000000 23 H 4.301604 2.488717 0.000000 24 H 4.961572 4.293909 2.458447 0.000000 25 H 4.676417 5.895538 5.563303 3.833555 0.000000 26 H 6.187348 6.188498 4.620540 2.184984 3.060633 27 H 7.683781 8.307042 7.103836 4.753197 3.388285 28 H 7.499122 8.233978 7.180208 4.936791 3.226694 29 H 9.653370 10.480524 9.413237 7.179001 5.376006 30 H 11.944159 12.887927 11.802141 9.492494 7.500655 26 27 28 29 30 26 H 0.000000 27 H 2.635158 0.000000 28 H 3.386279 3.060356 0.000000 29 H 5.561948 4.645432 2.343023 0.000000 30 H 7.681560 6.187766 4.676198 2.472179 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3900105 0.1455187 0.1448372 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.1971832981 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000051 0.000050 -0.000015 Rot= 1.000000 0.000005 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103532961 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013540 -0.000012737 -0.000014848 2 6 0.000004719 0.000000347 0.000016477 3 6 -0.000004708 0.000009203 -0.000022968 4 6 0.000009261 -0.000018536 0.000002662 5 6 -0.000014915 -0.000000206 0.000001736 6 6 0.000007296 0.000015758 0.000009681 7 1 -0.000001506 0.000001294 -0.000001414 8 1 -0.000001609 0.000002918 -0.000004209 9 1 -0.000005192 0.000010195 0.000002415 10 6 -0.003301495 -0.003869560 0.000637311 11 6 0.003338866 0.007847153 -0.001421961 12 6 0.003179745 -0.007864317 0.001729826 13 6 -0.003228145 0.003878507 -0.000925074 14 6 0.000017216 0.000015380 0.000002342 15 6 -0.000004248 -0.000010839 -0.000023004 16 6 -0.000018234 -0.000017114 0.000024801 17 6 0.000031846 0.000019864 0.000001771 18 6 -0.000009551 -0.000010686 -0.000012361 19 6 -0.000003096 -0.000003614 -0.000001315 20 1 0.000000538 -0.000001659 0.000003071 21 1 0.000002560 0.000000233 -0.000002026 22 1 -0.000001563 0.000001299 -0.000002096 23 1 0.000005999 0.000002927 -0.000004428 24 1 0.000002171 0.000003834 0.000003824 25 1 0.000004829 -0.000000978 -0.000001027 26 1 -0.000000935 0.000004941 0.000000584 27 1 -0.000005633 0.000001101 0.000001115 28 1 0.000004870 -0.000003695 0.000002319 29 1 0.000003596 0.000000338 -0.000001765 30 1 0.000000855 -0.000001350 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.007864317 RMS 0.001499276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292377 RMS 0.000622407 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.88D-07 DEPred=-6.12D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.01D-02 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00212 0.00216 0.01048 0.01795 0.01888 Eigenvalues --- 0.02005 0.02039 0.02056 0.02063 0.02085 Eigenvalues --- 0.02100 0.02111 0.02131 0.02139 0.02163 Eigenvalues --- 0.02174 0.02181 0.02216 0.02340 0.02376 Eigenvalues --- 0.02494 0.02578 0.02720 0.02786 0.02834 Eigenvalues --- 0.02987 0.13002 0.13625 0.14988 0.15529 Eigenvalues --- 0.15578 0.15908 0.15977 0.15998 0.16000 Eigenvalues --- 0.16004 0.16017 0.16053 0.16076 0.16148 Eigenvalues --- 0.17750 0.20491 0.21096 0.21567 0.21926 Eigenvalues --- 0.22039 0.22181 0.22483 0.23006 0.23459 Eigenvalues --- 0.25898 0.27096 0.34159 0.34788 0.34871 Eigenvalues --- 0.35025 0.35055 0.35077 0.35108 0.35151 Eigenvalues --- 0.35169 0.35178 0.35193 0.35211 0.35246 Eigenvalues --- 0.35382 0.35557 0.37159 0.39374 0.41093 Eigenvalues --- 0.41423 0.42020 0.42220 0.43397 0.44516 Eigenvalues --- 0.45296 0.45374 0.46146 0.46330 0.47096 Eigenvalues --- 0.47714 0.56346 0.565741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.80793293D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97794 0.02206 Iteration 1 RMS(Cart)= 0.00020561 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00001 0.00000 0.00003 0.00002 2.63426 R2 2.63624 -0.00001 0.00000 -0.00002 -0.00002 2.63622 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65723 -0.00001 0.00000 -0.00002 -0.00002 2.65721 R5 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05553 R6 2.66023 0.00000 0.00000 0.00001 0.00000 2.66024 R7 2.77889 0.00001 0.00000 0.00004 0.00004 2.77893 R8 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R9 2.05278 -0.00001 0.00000 -0.00002 -0.00002 2.05276 R10 2.64248 0.00000 0.00000 -0.00001 -0.00001 2.64248 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.54070 -0.00001 0.00000 -0.00002 -0.00002 2.54069 R14 2.05964 -0.00001 0.00000 -0.00001 -0.00002 2.05963 R15 2.78977 0.00000 0.00000 0.00002 0.00002 2.78979 R16 2.06370 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R17 2.54067 -0.00002 -0.00001 -0.00003 -0.00003 2.54064 R18 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R19 2.77891 -0.00001 0.00000 -0.00001 -0.00001 2.77890 R20 2.05974 0.00000 0.00000 -0.00001 -0.00001 2.05973 R21 2.66021 -0.00001 0.00000 -0.00003 -0.00003 2.66018 R22 2.65713 0.00000 0.00000 0.00001 0.00001 2.65714 R23 2.62982 0.00001 0.00000 0.00003 0.00002 2.62985 R24 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R25 2.64239 -0.00002 0.00000 -0.00006 -0.00005 2.64234 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63623 0.00002 0.00000 0.00005 0.00004 2.63628 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63434 0.00000 0.00000 -0.00001 -0.00001 2.63433 R30 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09548 0.00000 0.00000 -0.00003 -0.00002 2.09546 A2 2.09013 0.00001 0.00000 0.00003 0.00003 2.09017 A3 2.09757 0.00000 0.00000 -0.00001 -0.00001 2.09756 A4 2.11700 0.00000 0.00000 -0.00001 0.00000 2.11699 A5 2.08899 0.00000 0.00000 -0.00001 0.00000 2.08898 A6 2.07720 0.00000 0.00000 0.00001 0.00001 2.07720 A7 2.05718 0.00000 0.00000 0.00003 0.00003 2.05721 A8 2.07190 0.00000 0.00000 0.00002 0.00002 2.07191 A9 2.15410 -0.00001 0.00000 -0.00005 -0.00005 2.15406 A10 2.11026 -0.00001 0.00000 -0.00004 -0.00004 2.11022 A11 2.09162 0.00000 0.00000 -0.00004 -0.00004 2.09158 A12 2.08126 0.00001 0.00000 0.00008 0.00008 2.08134 A13 2.10207 0.00000 0.00000 0.00001 0.00001 2.10208 A14 2.08708 0.00000 0.00000 0.00002 0.00002 2.08710 A15 2.09402 -0.00001 0.00000 -0.00003 -0.00003 2.09399 A16 2.08435 0.00000 0.00000 0.00003 0.00002 2.08437 A17 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10034 A18 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A19 2.22493 0.00000 0.00000 0.00000 0.00000 2.22493 A20 2.00647 0.00000 0.00000 0.00003 0.00003 2.00650 A21 2.05179 0.00000 0.00000 -0.00003 -0.00003 2.05176 A22 2.16865 0.00009 0.00000 -0.00003 -0.00002 2.16863 A23 2.08708 0.00031 -0.00001 0.00003 0.00002 2.08710 A24 2.01935 -0.00009 0.00000 0.00001 0.00001 2.01937 A25 2.16952 0.00009 0.00000 0.00001 0.00001 2.16952 A26 2.01862 -0.00009 0.00001 -0.00001 0.00000 2.01862 A27 2.08715 0.00030 -0.00002 0.00004 0.00002 2.08717 A28 2.22477 -0.00002 0.00000 -0.00005 -0.00006 2.22471 A29 2.05218 0.00001 0.00000 0.00001 0.00001 2.05220 A30 2.00623 0.00001 0.00000 0.00004 0.00004 2.00627 A31 2.15405 0.00000 -0.00001 0.00003 0.00002 2.15408 A32 2.07223 0.00000 0.00001 -0.00003 -0.00003 2.07221 A33 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 A34 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A35 2.09192 0.00001 -0.00001 0.00006 0.00005 2.09197 A36 2.08076 -0.00001 0.00001 -0.00006 -0.00005 2.08071 A37 2.10218 0.00000 0.00000 0.00001 0.00001 2.10219 A38 2.08698 -0.00001 0.00000 -0.00006 -0.00005 2.08693 A39 2.09401 0.00001 0.00000 0.00004 0.00004 2.09405 A40 2.08409 0.00000 0.00000 -0.00002 -0.00001 2.08408 A41 2.09863 0.00000 0.00000 0.00002 0.00002 2.09865 A42 2.10045 0.00000 0.00000 0.00000 -0.00001 2.10045 A43 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A44 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A45 2.08994 0.00000 0.00000 -0.00001 -0.00001 2.08993 A46 2.11711 0.00000 0.00000 -0.00001 -0.00001 2.11710 A47 2.07722 0.00001 0.00000 0.00002 0.00002 2.07724 A48 2.08884 0.00000 0.00000 -0.00002 -0.00001 2.08883 D1 0.00321 0.00000 -0.00004 -0.00009 -0.00013 0.00309 D2 3.14111 0.00000 -0.00003 -0.00015 -0.00018 3.14093 D3 -3.13986 0.00000 0.00000 0.00004 0.00004 -3.13981 D4 -0.00196 0.00000 0.00001 -0.00001 -0.00001 -0.00197 D5 0.00217 0.00001 0.00005 0.00018 0.00023 0.00240 D6 3.13924 0.00000 0.00002 0.00009 0.00012 3.13936 D7 -3.13794 0.00000 0.00001 0.00004 0.00006 -3.13788 D8 -0.00087 0.00000 -0.00001 -0.00004 -0.00005 -0.00093 D9 -0.00851 0.00000 0.00000 -0.00004 -0.00004 -0.00854 D10 3.13235 0.00000 0.00001 -0.00001 0.00000 3.13235 D11 3.13676 0.00000 0.00000 0.00001 0.00002 3.13677 D12 -0.00558 0.00000 0.00000 0.00005 0.00005 -0.00552 D13 0.00864 0.00000 0.00001 0.00008 0.00010 0.00873 D14 -3.12220 0.00000 -0.00001 0.00002 0.00001 -3.12219 D15 -3.13218 0.00000 0.00001 0.00005 0.00006 -3.13212 D16 0.02018 0.00000 -0.00002 -0.00002 -0.00003 0.02014 D17 -3.01936 0.00000 0.00001 0.00026 0.00027 -3.01909 D18 0.12435 0.00000 0.00002 0.00019 0.00021 0.12456 D19 0.12145 0.00000 0.00001 0.00030 0.00031 0.12176 D20 -3.01803 0.00000 0.00002 0.00023 0.00025 -3.01778 D21 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00351 D22 -3.13970 0.00000 -0.00001 -0.00010 -0.00011 -3.13981 D23 3.12738 0.00000 0.00003 0.00007 0.00009 3.12747 D24 -0.00881 0.00000 0.00001 -0.00004 -0.00002 -0.00883 D25 -0.00202 0.00000 -0.00003 -0.00013 -0.00017 -0.00219 D26 -3.13909 0.00000 -0.00001 -0.00005 -0.00006 -3.13915 D27 3.13414 0.00000 -0.00002 -0.00003 -0.00005 3.13409 D28 -0.00293 0.00000 0.00001 0.00006 0.00006 -0.00287 D29 3.08837 0.00133 -0.00001 0.00008 0.00006 3.08843 D30 0.08928 -0.00133 0.00001 -0.00009 -0.00009 0.08920 D31 -0.05538 0.00133 -0.00002 0.00015 0.00012 -0.05526 D32 -3.05447 -0.00133 0.00000 -0.00002 -0.00002 -3.05449 D33 1.38230 -0.00529 0.00000 0.00000 0.00000 1.38230 D34 -1.89505 -0.00269 -0.00003 0.00030 0.00028 -1.89478 D35 -1.89679 -0.00269 -0.00002 0.00016 0.00014 -1.89665 D36 1.10903 -0.00008 -0.00005 0.00047 0.00042 1.10945 D37 3.09096 0.00134 0.00000 0.00014 0.00014 3.09109 D38 -0.05321 0.00134 0.00000 0.00018 0.00017 -0.05304 D39 0.09012 -0.00134 0.00002 -0.00018 -0.00015 0.08997 D40 -3.05405 -0.00133 0.00002 -0.00014 -0.00012 -3.05416 D41 0.12432 0.00000 0.00009 -0.00049 -0.00040 0.12392 D42 -3.01730 0.00000 0.00008 -0.00050 -0.00042 -3.01773 D43 -3.01476 0.00000 0.00009 -0.00053 -0.00044 -3.01519 D44 0.12681 0.00000 0.00008 -0.00054 -0.00046 0.12635 D45 -3.13264 0.00000 0.00001 -0.00004 -0.00003 -3.13267 D46 0.01995 0.00000 0.00001 -0.00004 -0.00003 0.01992 D47 0.00899 0.00000 0.00002 -0.00003 -0.00001 0.00897 D48 -3.12161 0.00000 0.00002 -0.00003 -0.00001 -3.12163 D49 3.13280 0.00000 0.00001 0.00005 0.00005 3.13285 D50 -0.00519 0.00000 -0.00001 0.00005 0.00004 -0.00515 D51 -0.00882 0.00000 0.00000 0.00004 0.00003 -0.00879 D52 3.13637 0.00000 -0.00001 0.00004 0.00003 3.13640 D53 -0.00362 0.00000 -0.00002 0.00002 0.00000 -0.00362 D54 -3.13970 0.00000 0.00002 -0.00001 0.00000 -3.13970 D55 3.12705 0.00000 -0.00002 0.00002 0.00000 3.12705 D56 -0.00903 0.00000 0.00001 -0.00002 0.00000 -0.00903 D57 -0.00221 0.00000 0.00001 -0.00001 -0.00001 -0.00222 D58 -3.13906 0.00000 0.00002 0.00008 0.00010 -3.13896 D59 3.13384 0.00000 -0.00003 0.00002 -0.00001 3.13384 D60 -0.00300 0.00000 -0.00002 0.00012 0.00010 -0.00290 D61 0.00241 0.00000 0.00001 0.00002 0.00003 0.00243 D62 -3.13773 0.00000 0.00001 0.00002 0.00002 -3.13771 D63 3.13925 0.00000 0.00000 -0.00008 -0.00008 3.13916 D64 -0.00089 0.00000 0.00000 -0.00008 -0.00008 -0.00098 D65 0.00324 0.00000 -0.00001 -0.00003 -0.00004 0.00320 D66 3.14121 0.00000 0.00000 -0.00003 -0.00003 3.14118 D67 -3.13980 0.00000 -0.00001 -0.00003 -0.00004 -3.13984 D68 -0.00183 0.00000 0.00000 -0.00003 -0.00003 -0.00186 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.377388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3445 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4763 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0921 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3445 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0921 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4705 -DE/DX = 0.0 ! ! R20 R(13,25) 1.09 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4077 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4061 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0623 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7557 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.182 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2949 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6902 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0146 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8679 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.711 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4211 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9089 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8411 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2471 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4398 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5809 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4242 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3414 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.234 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4791 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.9621 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5587 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2547 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.5806 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7004 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3041 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.6585 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.5849 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.4699 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5814 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.9486 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4182 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7303 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8515 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9199 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8582 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.219 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.446 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5753 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9779 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4096 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2428 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3471 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0691 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.186 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7448 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3017 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0161 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1841 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9724 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9005 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1122 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1246 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8652 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7905 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4873 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4702 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.723 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3195 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4948 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.8886 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4606 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.156 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -172.9963 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.1248 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 6.9587 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.9202 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2015 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8915 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.1855 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5045 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1157 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8566 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.573 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1678 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 176.9507 -DE/DX = 0.0013 ! ! D30 D(3,10,11,27) 5.1156 -DE/DX = -0.0013 ! ! D31 D(28,10,11,12) -3.1731 -DE/DX = 0.0013 ! ! D32 D(28,10,11,27) -175.0082 -DE/DX = -0.0013 ! ! D33 D(10,11,12,13) 79.2001 -DE/DX = -0.0053 ! ! D34 D(10,11,12,26) -108.5786 -DE/DX = -0.0027 ! ! D35 D(27,11,12,13) -108.6783 -DE/DX = -0.0027 ! ! D36 D(27,11,12,26) 63.543 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.0988 -DE/DX = 0.0013 ! ! D38 D(11,12,13,25) -3.0488 -DE/DX = 0.0013 ! ! D39 D(26,12,13,14) 5.1635 -DE/DX = -0.0013 ! ! D40 D(26,12,13,25) -174.9841 -DE/DX = -0.0013 ! ! D41 D(12,13,14,15) 7.123 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -172.8788 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.7328 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.2654 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4868 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.1428 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.515 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.8554 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4963 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2975 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5054 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7008 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.2074 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8916 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.1669 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5173 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1269 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8548 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.556 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1719 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1379 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7789 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8655 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0512 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1857 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9781 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8972 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01611422 RMS(Int)= 0.00369346 Iteration 2 RMS(Cart)= 0.00012234 RMS(Int)= 0.00369304 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00369304 Iteration 1 RMS(Cart)= 0.00822121 RMS(Int)= 0.00187445 Iteration 2 RMS(Cart)= 0.00418325 RMS(Int)= 0.00209538 Iteration 3 RMS(Cart)= 0.00212485 RMS(Int)= 0.00234682 Iteration 4 RMS(Cart)= 0.00107832 RMS(Int)= 0.00249940 Iteration 5 RMS(Cart)= 0.00054698 RMS(Int)= 0.00258195 Iteration 6 RMS(Cart)= 0.00027739 RMS(Int)= 0.00262499 Iteration 7 RMS(Cart)= 0.00014065 RMS(Int)= 0.00264710 Iteration 8 RMS(Cart)= 0.00007132 RMS(Int)= 0.00265838 Iteration 9 RMS(Cart)= 0.00003616 RMS(Int)= 0.00266412 Iteration 10 RMS(Cart)= 0.00001833 RMS(Int)= 0.00266703 Iteration 11 RMS(Cart)= 0.00000930 RMS(Int)= 0.00266851 Iteration 12 RMS(Cart)= 0.00000471 RMS(Int)= 0.00266926 Iteration 13 RMS(Cart)= 0.00000239 RMS(Int)= 0.00266964 Iteration 14 RMS(Cart)= 0.00000121 RMS(Int)= 0.00266984 Iteration 15 RMS(Cart)= 0.00000061 RMS(Int)= 0.00266993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412364 0.885287 -0.137959 2 6 0 0.395636 1.012399 1.250131 3 6 0 1.218579 0.216374 2.066472 4 6 0 2.056234 -0.724529 1.438134 5 6 0 2.074350 -0.852523 0.052479 6 6 0 1.253802 -0.047817 -0.744131 7 1 0 1.268983 -0.152163 -1.825623 8 1 0 2.728323 -1.587364 -0.410032 9 1 0 2.691861 -1.368654 2.039067 10 6 0 1.163706 0.406109 3.523699 11 6 0 1.955988 -0.157263 4.452452 12 6 0 1.890468 0.149339 5.895078 13 6 0 1.016387 -0.411837 6.748703 14 6 0 0.938037 -0.218623 8.204385 15 6 0 1.713304 0.725380 8.904034 16 6 0 1.604705 0.857273 10.285169 17 6 0 0.716079 0.053557 11.006017 18 6 0 -0.065175 -0.882538 10.328080 19 6 0 0.045058 -1.013522 8.944601 20 1 0 -0.566866 -1.745723 8.422447 21 1 0 -0.762667 -1.511297 10.875401 22 1 0 0.632166 0.161008 12.084038 23 1 0 2.212649 1.594671 10.803089 24 1 0 2.400150 1.369464 8.362245 25 1 0 0.270222 -1.089581 6.334020 26 1 0 2.709495 0.755110 6.288742 27 1 0 2.807015 -0.762952 4.133883 28 1 0 0.383261 1.083384 3.870319 29 1 0 -0.262352 1.742364 1.716404 30 1 0 -0.233081 1.514668 -0.745142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393998 0.000000 3 C 2.440685 1.406167 0.000000 4 C 2.788885 2.410363 1.407754 0.000000 5 C 2.412146 2.780357 2.435374 1.391671 0.000000 6 C 1.395043 2.416110 2.823212 2.421594 1.398371 7 H 2.158311 3.402822 3.909828 3.405800 2.160182 8 H 3.398778 3.867342 3.415533 2.147535 1.087009 9 H 3.875022 3.400660 2.164168 1.086297 2.143418 10 C 3.768536 2.475203 1.470551 2.534666 3.802998 11 C 4.953944 3.749356 2.525130 3.068869 4.456137 12 C 6.254914 4.955293 3.887693 4.544830 5.930725 13 C 7.033739 5.713849 4.728511 5.420443 6.793592 14 C 8.431467 7.083168 6.159700 6.876660 8.255095 15 C 9.136501 7.771800 6.874307 7.613114 8.998342 16 C 10.491142 9.116898 8.252686 8.998667 10.385177 17 C 11.179097 9.808128 8.955137 9.692565 11.074559 18 C 10.625028 9.285058 8.432663 9.140924 10.496020 19 C 9.286188 7.964429 7.085087 7.776593 9.122158 20 H 9.008976 7.744402 6.887384 7.530214 8.822142 21 H 11.332184 10.017811 9.192792 9.880649 11.207956 22 H 12.245412 10.869884 10.034869 10.777172 12.159998 23 H 11.110841 9.741643 8.900358 9.649122 11.026491 24 H 8.742951 7.397820 6.508648 7.241989 8.607879 25 H 6.768073 5.502725 4.562551 5.224252 6.539788 26 H 6.826144 5.550472 4.510059 5.113167 6.471388 27 H 5.167173 4.157240 2.785031 2.798609 4.147611 28 H 4.013275 2.621179 2.168715 3.461634 4.602544 29 H 2.151391 1.087753 2.155075 3.396886 3.868108 30 H 1.086918 2.151434 3.420242 3.875778 3.400593 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157786 2.488648 0.000000 9 H 3.399826 4.294212 2.459116 0.000000 10 C 4.292848 5.379404 4.679338 2.772936 0.000000 11 C 5.244952 6.315554 5.126933 2.798822 1.344501 12 C 6.672580 7.751540 6.593372 4.220824 2.493502 13 C 7.505427 8.581975 7.453863 5.089536 3.330374 14 C 8.955714 10.035686 8.904311 6.512266 4.727583 15 C 9.689999 10.774648 9.650434 7.243640 5.417749 16 C 11.071937 12.157423 11.028422 8.610160 6.790840 17 C 11.762883 12.845193 11.707601 9.291533 7.503982 18 C 11.181696 12.248507 11.117890 8.749017 7.033518 19 C 9.811482 10.873713 9.748762 7.403923 5.714272 20 H 9.498625 10.532459 9.428469 7.176978 5.623433 21 H 11.883663 12.934096 11.813289 9.488672 7.838041 22 H 12.844920 13.927752 12.788763 10.367432 8.580328 23 H 11.702797 12.783830 11.667277 9.263856 7.449999 24 H 9.287028 10.362796 9.263011 6.896736 5.086096 25 H 7.221699 8.273817 7.195296 4.938506 3.306555 26 H 7.226689 8.291027 7.096556 4.750834 3.186962 27 H 5.169034 6.185007 4.618767 2.183664 2.107011 28 H 4.830177 5.895322 5.563597 3.833485 1.089926 29 H 3.399662 4.298857 4.955094 4.302316 2.661866 30 H 2.156891 2.490374 4.301722 4.961920 4.626328 11 12 13 14 15 11 C 0.000000 12 C 1.476302 0.000000 13 C 2.494078 1.344474 0.000000 14 C 3.888057 2.524959 1.470537 0.000000 15 C 4.544726 3.068717 2.534642 1.407725 0.000000 16 C 5.930706 4.455977 3.803071 2.435501 1.391662 17 C 6.673157 5.245003 4.293192 2.823560 2.421598 18 C 6.255728 4.953869 3.768724 2.440758 2.788601 19 C 4.956231 3.749316 2.475373 1.406128 2.410078 20 H 4.964761 4.002167 2.662210 2.155069 3.396683 21 H 7.104841 5.882215 4.626390 3.420194 3.875493 22 H 7.752090 6.315591 5.379738 3.910165 3.405848 23 H 6.592855 5.126535 4.679227 3.415544 2.147423 24 H 4.220741 2.799177 2.773328 2.164420 1.086341 25 H 2.692827 2.086334 1.089982 2.168596 3.461436 26 H 2.184527 1.092124 2.107117 2.784943 2.798756 27 H 1.092059 2.184981 3.188560 4.512024 5.115240 28 H 2.086038 2.691424 3.304788 4.559290 5.218762 29 H 4.001947 4.963233 5.621369 6.883335 7.523264 30 H 5.882377 7.103950 7.837748 9.190747 9.875120 16 17 18 19 20 16 C 0.000000 17 C 1.398298 0.000000 18 C 2.411905 1.395074 0.000000 19 C 2.780198 2.416271 1.394031 0.000000 20 H 3.867951 3.399734 2.151330 1.087756 0.000000 21 H 3.400434 2.156970 1.086918 2.151322 2.471898 22 H 2.160220 1.086608 2.158393 3.402982 4.298901 23 H 1.087011 2.157761 3.398630 3.867183 4.954937 24 H 2.143060 3.399593 3.874771 3.400620 4.302464 25 H 4.602463 4.830435 4.013462 2.621376 2.343665 26 H 4.147581 5.169001 5.166908 4.157027 4.641272 27 H 6.473716 7.229448 6.828752 5.552855 5.544429 28 H 6.534015 7.217306 6.765251 5.500885 5.443203 29 H 8.814365 9.492434 9.004997 7.741850 7.565084 30 H 11.201669 11.879625 11.330977 10.017995 9.735822 21 22 23 24 25 21 H 0.000000 22 H 2.490575 0.000000 23 H 4.301717 2.488805 0.000000 24 H 4.961667 4.293935 2.458372 0.000000 25 H 4.676414 5.895565 5.563345 3.833691 0.000000 26 H 6.183037 6.184959 4.618555 2.184615 3.058592 27 H 7.664901 8.293892 7.098590 4.753082 3.373812 28 H 7.557559 8.269094 7.188281 4.932249 3.287001 29 H 9.732618 10.525621 9.418880 7.169043 5.442971 30 H 12.019731 12.929381 11.804645 9.481534 7.559759 26 27 28 29 30 26 H 0.000000 27 H 2.637696 0.000000 28 H 3.371631 3.058268 0.000000 29 H 5.541915 4.641317 2.343165 0.000000 30 H 7.662323 6.183415 4.676362 2.472227 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4133067 0.1447587 0.1444919 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7967806876 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002162 0.002891 -0.000084 Rot= 1.000000 -0.000149 -0.000002 0.000008 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102817030 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024907 0.000018154 -0.000016948 2 6 0.000013123 -0.000015187 0.000032389 3 6 -0.000094560 -0.000039945 -0.000085134 4 6 0.000003687 0.000002735 0.000016793 5 6 -0.000008228 0.000015122 -0.000017265 6 6 0.000008089 -0.000014520 0.000026359 7 1 -0.000004443 -0.000004766 0.000002189 8 1 -0.000007372 0.000010649 -0.000001306 9 1 -0.000039471 -0.000010196 0.000000802 10 6 -0.003516826 -0.003919118 0.000722933 11 6 0.004196546 0.009899543 -0.002578541 12 6 0.003944598 -0.009905654 0.002952363 13 6 -0.003438725 0.003921624 -0.001031191 14 6 -0.000082602 0.000073460 0.000063821 15 6 0.000010315 -0.000025039 -0.000023682 16 6 -0.000000456 -0.000025211 0.000030223 17 6 -0.000000686 -0.000000705 -0.000022175 18 6 0.000014915 -0.000004910 0.000010691 19 6 0.000008252 0.000026209 -0.000021922 20 1 -0.000003333 0.000017105 0.000001385 21 1 0.000014097 0.000009626 -0.000005889 22 1 -0.000000627 0.000002624 -0.000002845 23 1 -0.000004651 -0.000008202 -0.000002902 24 1 -0.000031064 0.000005210 -0.000001962 25 1 -0.000138923 0.000128485 0.000014162 26 1 -0.000345336 0.000838551 -0.000399399 27 1 -0.000380056 -0.000839798 0.000368260 28 1 -0.000143418 -0.000124438 -0.000039048 29 1 -0.000010215 -0.000023039 0.000000667 30 1 0.000012463 -0.000008370 0.000007172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009905654 RMS 0.001835652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005932224 RMS 0.000708756 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.00216 0.01048 0.01795 0.01888 Eigenvalues --- 0.02005 0.02043 0.02056 0.02063 0.02089 Eigenvalues --- 0.02100 0.02111 0.02131 0.02139 0.02163 Eigenvalues --- 0.02174 0.02181 0.02217 0.02340 0.02376 Eigenvalues --- 0.02496 0.02578 0.02720 0.02786 0.02836 Eigenvalues --- 0.02987 0.12967 0.13612 0.14987 0.15521 Eigenvalues --- 0.15577 0.15903 0.15973 0.15998 0.16000 Eigenvalues --- 0.16004 0.16016 0.16048 0.16075 0.16143 Eigenvalues --- 0.17746 0.20496 0.21095 0.21567 0.21926 Eigenvalues --- 0.22040 0.22181 0.22486 0.23006 0.23459 Eigenvalues --- 0.25898 0.27095 0.34156 0.34788 0.34871 Eigenvalues --- 0.35025 0.35055 0.35077 0.35108 0.35151 Eigenvalues --- 0.35169 0.35178 0.35193 0.35211 0.35246 Eigenvalues --- 0.35382 0.35556 0.37158 0.39373 0.41093 Eigenvalues --- 0.41423 0.42020 0.42220 0.43397 0.44516 Eigenvalues --- 0.45296 0.45374 0.46146 0.46330 0.47096 Eigenvalues --- 0.47714 0.56346 0.565741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35265631D-04 EMin= 2.11566163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01534715 RMS(Int)= 0.00014548 Iteration 2 RMS(Cart)= 0.00044825 RMS(Int)= 0.00004311 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004311 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000302 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000322 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 0.00001 0.00000 0.00016 0.00016 2.63443 R2 2.63625 -0.00001 0.00000 -0.00017 -0.00017 2.63608 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R4 2.65727 -0.00005 0.00000 -0.00030 -0.00030 2.65697 R5 2.05556 -0.00001 0.00000 -0.00006 -0.00006 2.05550 R6 2.66027 -0.00002 0.00000 -0.00017 -0.00017 2.66010 R7 2.77894 0.00004 0.00000 0.00090 0.00090 2.77984 R8 2.62988 -0.00001 0.00000 -0.00001 -0.00001 2.62987 R9 2.05280 -0.00002 0.00000 -0.00013 -0.00013 2.05267 R10 2.64254 -0.00004 0.00000 -0.00010 -0.00010 2.64244 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05342 R13 2.54074 0.00004 0.00000 -0.00119 -0.00119 2.53954 R14 2.05966 0.00001 0.00000 0.00001 0.00001 2.05967 R15 2.78981 0.00050 0.00000 0.00388 0.00388 2.79368 R16 2.06369 0.00006 0.00000 0.00012 0.00012 2.06381 R17 2.54069 0.00003 0.00000 -0.00120 -0.00120 2.53949 R18 2.06382 0.00006 0.00000 0.00016 0.00016 2.06398 R19 2.77891 0.00004 0.00000 0.00071 0.00071 2.77962 R20 2.05977 0.00001 0.00000 0.00003 0.00003 2.05979 R21 2.66022 -0.00003 0.00000 -0.00027 -0.00027 2.65994 R22 2.65720 -0.00004 0.00000 -0.00023 -0.00023 2.65697 R23 2.62986 0.00001 0.00000 0.00007 0.00007 2.62993 R24 2.05289 -0.00002 0.00000 -0.00008 -0.00008 2.05280 R25 2.64240 -0.00003 0.00000 -0.00022 -0.00022 2.64218 R26 2.05415 -0.00001 0.00000 0.00000 0.00000 2.05416 R27 2.63631 -0.00003 0.00000 0.00000 0.00000 2.63631 R28 2.05339 0.00000 0.00000 -0.00003 -0.00003 2.05336 R29 2.63434 -0.00001 0.00000 0.00006 0.00006 2.63440 R30 2.05398 -0.00002 0.00000 -0.00007 -0.00007 2.05391 R31 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 A1 2.09544 0.00000 0.00000 -0.00012 -0.00012 2.09532 A2 2.09017 0.00000 0.00000 0.00013 0.00013 2.09030 A3 2.09758 0.00000 0.00000 -0.00001 -0.00001 2.09757 A4 2.11699 -0.00001 0.00000 -0.00001 -0.00001 2.11698 A5 2.08897 0.00001 0.00000 -0.00006 -0.00006 2.08890 A6 2.07722 0.00000 0.00000 0.00007 0.00007 2.07729 A7 2.05723 0.00001 0.00000 0.00016 0.00016 2.05739 A8 2.07191 0.00004 0.00000 -0.00017 -0.00017 2.07174 A9 2.15404 -0.00005 0.00000 0.00001 0.00001 2.15406 A10 2.11020 0.00000 0.00000 -0.00013 -0.00013 2.11008 A11 2.09159 -0.00001 0.00000 -0.00002 -0.00002 2.09157 A12 2.08134 0.00001 0.00000 0.00015 0.00015 2.08149 A13 2.10208 -0.00001 0.00000 0.00003 0.00003 2.10211 A14 2.08709 0.00001 0.00000 0.00008 0.00008 2.08717 A15 2.09400 0.00000 0.00000 -0.00011 -0.00011 2.09390 A16 2.08438 0.00000 0.00000 0.00008 0.00008 2.08446 A17 2.10032 0.00000 0.00000 -0.00003 -0.00003 2.10030 A18 2.09847 0.00000 0.00000 -0.00005 -0.00005 2.09842 A19 2.22493 -0.00005 0.00000 0.00034 0.00034 2.22527 A20 2.00648 -0.00004 0.00000 -0.00065 -0.00065 2.00584 A21 2.05177 0.00009 0.00000 0.00030 0.00030 2.05208 A22 2.16741 0.00049 0.00000 0.00114 0.00093 2.16835 A23 2.08301 0.00057 0.00000 0.00466 0.00446 2.08746 A24 2.02065 -0.00059 0.00000 -0.00030 -0.00051 2.02014 A25 2.16832 0.00042 0.00000 0.00079 0.00059 2.16891 A26 2.01989 -0.00055 0.00000 -0.00032 -0.00053 2.01936 A27 2.08313 0.00060 0.00000 0.00496 0.00475 2.08789 A28 2.22471 0.00001 0.00000 0.00067 0.00067 2.22538 A29 2.05221 0.00004 0.00000 0.00010 0.00010 2.05231 A30 2.00626 -0.00005 0.00000 -0.00077 -0.00077 2.00548 A31 2.15406 0.00001 0.00000 0.00059 0.00059 2.15465 A32 2.07221 -0.00001 0.00000 -0.00056 -0.00056 2.07165 A33 2.05692 0.00000 0.00000 -0.00003 -0.00003 2.05688 A34 2.11043 0.00000 0.00000 0.00003 0.00003 2.11046 A35 2.09199 -0.00001 0.00000 0.00040 0.00040 2.09239 A36 2.08071 0.00001 0.00000 -0.00042 -0.00042 2.08029 A37 2.10219 0.00000 0.00000 0.00008 0.00008 2.10227 A38 2.08691 0.00000 0.00000 -0.00019 -0.00019 2.08672 A39 2.09407 0.00000 0.00000 0.00012 0.00012 2.09419 A40 2.08409 0.00000 0.00000 -0.00011 -0.00011 2.08398 A41 2.09865 0.00000 0.00000 0.00008 0.00008 2.09874 A42 2.10043 0.00000 0.00000 0.00003 0.00003 2.10046 A43 2.09559 0.00000 0.00000 -0.00002 -0.00002 2.09558 A44 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A45 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A46 2.11711 0.00000 0.00000 0.00007 0.00007 2.11717 A47 2.07726 0.00000 0.00000 0.00006 0.00006 2.07732 A48 2.08881 0.00000 0.00000 -0.00013 -0.00013 2.08869 D1 0.00309 0.00001 0.00000 -0.00011 -0.00011 0.00297 D2 3.14093 0.00001 0.00000 0.00016 0.00016 3.14109 D3 -3.13981 0.00000 0.00000 0.00003 0.00003 -3.13978 D4 -0.00197 0.00000 0.00000 0.00030 0.00030 -0.00166 D5 0.00240 0.00000 0.00000 0.00014 0.00014 0.00254 D6 3.13936 -0.00001 0.00000 0.00023 0.00023 3.13959 D7 -3.13788 0.00001 0.00000 0.00000 0.00000 -3.13788 D8 -0.00093 0.00000 0.00000 0.00009 0.00009 -0.00084 D9 -0.00854 -0.00002 0.00000 0.00018 0.00018 -0.00837 D10 3.13235 -0.00002 0.00000 0.00073 0.00073 3.13307 D11 3.13677 -0.00002 0.00000 -0.00010 -0.00010 3.13667 D12 -0.00552 -0.00002 0.00000 0.00045 0.00045 -0.00507 D13 0.00873 0.00001 0.00000 -0.00028 -0.00028 0.00846 D14 -3.12219 0.00002 0.00000 -0.00089 -0.00089 -3.12308 D15 -3.13212 0.00001 0.00000 -0.00085 -0.00085 -3.13298 D16 0.02014 0.00002 0.00000 -0.00147 -0.00147 0.01867 D17 -3.01909 -0.00005 0.00000 -0.00811 -0.00811 -3.02719 D18 0.12456 0.00008 0.00000 -0.00685 -0.00685 0.11771 D19 0.12176 -0.00005 0.00000 -0.00752 -0.00752 0.11424 D20 -3.01778 0.00008 0.00000 -0.00627 -0.00627 -3.02404 D21 -0.00351 0.00000 0.00000 0.00031 0.00031 -0.00320 D22 -3.13981 0.00000 0.00000 -0.00041 -0.00041 -3.14022 D23 3.12747 -0.00001 0.00000 0.00092 0.00092 3.12840 D24 -0.00883 -0.00001 0.00000 0.00021 0.00021 -0.00862 D25 -0.00219 0.00000 0.00000 -0.00024 -0.00024 -0.00243 D26 -3.13915 0.00000 0.00000 -0.00033 -0.00033 -3.13948 D27 3.13409 0.00000 0.00000 0.00048 0.00048 3.13457 D28 -0.00287 0.00000 0.00000 0.00039 0.00039 -0.00247 D29 3.07265 0.00173 0.00000 0.01615 0.01619 3.08883 D30 0.10498 -0.00164 0.00000 -0.02304 -0.02308 0.08190 D31 -0.07104 0.00160 0.00000 0.01486 0.01490 -0.05614 D32 -3.03871 -0.00178 0.00000 -0.02433 -0.02437 -3.06308 D33 1.44513 -0.00593 0.00000 0.00000 0.00000 1.44513 D34 -1.86287 -0.00259 0.00000 0.03832 0.03830 -1.82457 D35 -1.86476 -0.00257 0.00000 0.03837 0.03835 -1.82642 D36 1.11042 0.00078 0.00000 0.07668 0.07664 1.18706 D37 3.07530 0.00170 0.00000 0.01511 0.01515 3.09045 D38 -0.06883 0.00157 0.00000 0.01359 0.01363 -0.05520 D39 0.10575 -0.00166 0.00000 -0.02402 -0.02406 0.08169 D40 -3.03838 -0.00178 0.00000 -0.02554 -0.02559 -3.06396 D41 0.12392 -0.00006 0.00000 -0.01612 -0.01612 0.10780 D42 -3.01773 -0.00005 0.00000 -0.01610 -0.01610 -3.03383 D43 -3.01519 0.00006 0.00000 -0.01463 -0.01463 -3.02983 D44 0.12635 0.00007 0.00000 -0.01462 -0.01462 0.11173 D45 -3.13267 0.00002 0.00000 -0.00095 -0.00095 -3.13362 D46 0.01992 0.00002 0.00000 -0.00196 -0.00196 0.01796 D47 0.00897 0.00001 0.00000 -0.00097 -0.00097 0.00800 D48 -3.12163 0.00001 0.00000 -0.00198 -0.00198 -3.12360 D49 3.13285 -0.00002 0.00000 0.00078 0.00078 3.13364 D50 -0.00515 -0.00001 0.00000 0.00056 0.00056 -0.00459 D51 -0.00879 -0.00001 0.00000 0.00080 0.00080 -0.00799 D52 3.13640 -0.00001 0.00000 0.00057 0.00057 3.13697 D53 -0.00362 0.00000 0.00000 0.00056 0.00056 -0.00306 D54 -3.13970 0.00000 0.00000 -0.00037 -0.00037 -3.14007 D55 3.12705 -0.00001 0.00000 0.00157 0.00157 3.12862 D56 -0.00903 -0.00001 0.00000 0.00064 0.00064 -0.00839 D57 -0.00222 0.00000 0.00000 0.00005 0.00005 -0.00217 D58 -3.13896 0.00000 0.00000 -0.00017 -0.00017 -3.13913 D59 3.13384 0.00000 0.00000 0.00098 0.00098 3.13482 D60 -0.00290 0.00000 0.00000 0.00076 0.00076 -0.00214 D61 0.00243 0.00000 0.00000 -0.00022 -0.00022 0.00221 D62 -3.13771 0.00000 0.00000 -0.00035 -0.00035 -3.13806 D63 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D64 -0.00098 0.00000 0.00000 -0.00013 -0.00013 -0.00111 D65 0.00320 0.00001 0.00000 -0.00022 -0.00022 0.00298 D66 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D67 -3.13984 0.00001 0.00000 -0.00009 -0.00009 -3.13993 D68 -0.00186 0.00000 0.00000 0.00014 0.00014 -0.00172 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.059145 0.001800 NO RMS Displacement 0.015654 0.001200 NO Predicted change in Energy=-6.895148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401161 0.881218 -0.132101 2 6 0 0.395674 1.014028 1.255630 3 6 0 1.225292 0.221582 2.068420 4 6 0 2.058192 -0.721597 1.437378 5 6 0 2.065019 -0.855371 0.052172 6 6 0 1.237947 -0.054114 -0.741067 7 1 0 1.244601 -0.162819 -1.822217 8 1 0 2.715743 -1.591583 -0.412709 9 1 0 2.699323 -1.362446 2.035835 10 6 0 1.181351 0.416877 3.525764 11 6 0 1.974907 -0.148620 4.451219 12 6 0 1.908419 0.148867 5.897804 13 6 0 1.037267 -0.420302 6.748123 14 6 0 0.947147 -0.223259 8.202990 15 6 0 1.718595 0.720042 8.907497 16 6 0 1.597350 0.855831 10.287238 17 6 0 0.700046 0.056366 11.001810 18 6 0 -0.077121 -0.879555 10.318953 19 6 0 0.045685 -1.014251 8.936858 20 1 0 -0.563165 -1.746309 8.410955 21 1 0 -0.781086 -1.505346 10.861291 22 1 0 0.606385 0.166735 12.078717 23 1 0 2.202995 1.592505 10.808874 24 1 0 2.413308 1.360138 8.371127 25 1 0 0.301520 -1.108273 6.331635 26 1 0 2.705318 0.786089 6.287447 27 1 0 2.807669 -0.780266 4.134585 28 1 0 0.407220 1.100291 3.874503 29 1 0 -0.258850 1.745605 1.724172 30 1 0 -0.249235 1.507931 -0.736703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394082 0.000000 3 C 2.440616 1.406010 0.000000 4 C 2.788913 2.410269 1.407666 0.000000 5 C 2.412079 2.780230 2.435206 1.391668 0.000000 6 C 1.394955 2.416019 2.823010 2.421562 1.398317 7 H 2.158216 3.402761 3.909628 3.405749 2.160104 8 H 3.398644 3.867206 3.415409 2.147574 1.086998 9 H 3.874988 3.400463 2.164019 1.086226 2.143452 10 C 3.768857 2.475356 1.471027 2.535020 3.803331 11 C 4.954196 3.749335 2.525213 3.068953 4.456369 12 C 6.258428 4.958497 3.890518 4.547036 5.933332 13 C 7.031078 5.712830 4.727260 5.416371 6.788322 14 C 8.425658 7.078193 6.156963 6.874319 8.251365 15 C 9.136517 7.770947 6.874939 7.615532 9.001040 16 C 10.487809 9.112574 8.251646 9.001148 10.387661 17 C 11.168423 9.797846 8.950342 9.691653 11.071991 18 C 10.609128 9.271085 8.424967 9.136021 10.487904 19 C 9.271741 7.952212 7.077725 7.770329 9.112661 20 H 8.989862 7.729005 6.877421 7.520127 8.807404 21 H 11.311413 10.000037 9.182723 9.873494 11.196420 22 H 12.233424 10.858247 10.029561 10.776593 12.157717 23 H 11.111141 9.739893 8.901172 9.654064 11.032577 24 H 8.751171 7.404117 6.513970 7.248214 8.615962 25 H 6.763719 5.502623 4.560359 5.214323 6.527292 26 H 6.821202 5.541264 4.506588 5.120064 6.479432 27 H 5.172661 4.162403 2.788665 2.800014 4.150092 28 H 4.012593 2.620319 2.168710 3.461873 4.602513 29 H 2.151401 1.087722 2.154954 3.396766 3.867949 30 H 1.086889 2.151566 3.420181 3.875777 3.400485 6 7 8 9 10 6 C 0.000000 7 H 1.086621 0.000000 8 H 2.157663 2.488441 0.000000 9 H 3.399785 4.294169 2.459297 0.000000 10 C 4.293120 5.379679 4.679727 2.773106 0.000000 11 C 5.245176 6.315817 5.127258 2.798612 1.343869 12 C 6.675728 7.754774 6.595720 4.221895 2.495402 13 C 7.500822 8.576713 7.447597 5.084853 3.332450 14 C 8.950381 10.029800 8.901152 6.511656 4.726634 15 C 9.691498 10.776403 9.654230 7.246953 5.416972 16 C 11.071616 12.157342 11.033109 8.615146 6.788465 17 C 11.755709 12.837454 11.707690 9.295097 7.500192 18 C 11.168473 12.233914 11.111959 8.749392 7.029360 19 C 9.798244 10.859098 9.740478 7.401834 5.711199 20 H 9.479822 10.511577 9.414469 7.171703 5.620303 21 H 11.865803 12.914223 11.804166 9.488010 7.833011 22 H 12.837231 13.919478 12.789714 10.371994 8.575906 23 H 11.706571 12.788437 11.675840 9.270614 7.447788 24 H 9.295895 10.372538 9.271457 6.901463 5.087731 25 H 7.211884 8.262481 7.179711 4.926253 3.312567 26 H 7.229048 8.294623 7.109538 4.763659 3.175797 27 H 5.173326 6.189338 4.620018 2.180693 2.109200 28 H 4.829725 5.894851 5.563780 3.833994 1.089933 29 H 3.399528 4.298758 4.954926 4.302081 2.661847 30 H 2.156784 2.490240 4.301518 4.961858 4.626619 11 12 13 14 15 11 C 0.000000 12 C 1.478353 0.000000 13 C 2.495746 1.343839 0.000000 14 C 3.890713 2.525154 1.470913 0.000000 15 C 4.547382 3.069287 2.535249 1.407580 0.000000 16 C 5.933851 4.456870 3.803622 2.435424 1.391698 17 C 6.676641 5.245912 4.293574 2.823587 2.421581 18 C 6.259024 4.954450 3.768766 2.440727 2.788460 19 C 4.959049 3.749462 2.475191 1.406009 2.409826 20 H 4.967286 4.002043 2.661707 2.154987 3.396450 21 H 7.108110 5.882691 4.626216 3.420102 3.875315 22 H 7.755709 6.316589 5.380102 3.910176 3.405847 23 H 6.595705 5.127326 4.679745 3.415375 2.147340 24 H 4.223060 2.799896 2.774455 2.164497 1.086297 25 H 2.693905 2.085842 1.089995 2.168421 3.462066 26 H 2.186074 1.092210 2.109502 2.789132 2.800472 27 H 1.092120 2.186522 3.177181 4.508183 5.120322 28 H 2.085671 2.693057 3.311624 4.558411 5.214914 29 H 4.001817 4.966471 5.622380 6.877931 7.520786 30 H 5.882644 7.107687 7.835547 9.184033 9.874397 16 17 18 19 20 16 C 0.000000 17 C 1.398182 0.000000 18 C 2.411726 1.395073 0.000000 19 C 2.779999 2.416285 1.394063 0.000000 20 H 3.867738 3.399686 2.151269 1.087742 0.000000 21 H 3.400242 2.156951 1.086882 2.151318 2.471781 22 H 2.160153 1.086592 2.158395 3.402997 4.298844 23 H 1.087014 2.157731 3.398534 3.866989 4.954729 24 H 2.142800 3.399350 3.874594 3.400502 4.302440 25 H 4.602572 4.829672 4.011780 2.619442 2.340585 26 H 4.150997 5.174826 5.173913 4.163442 4.648151 27 H 6.480495 7.231929 6.824827 5.544829 5.530199 28 H 6.526817 7.209302 6.759091 5.498130 5.442809 29 H 8.807001 9.478796 8.988590 7.728672 7.549777 30 H 11.196534 11.865954 11.311818 10.001308 9.714333 21 22 23 24 25 21 H 0.000000 22 H 2.490593 0.000000 23 H 4.301647 2.488873 0.000000 24 H 4.961458 4.293647 2.457811 0.000000 25 H 4.674129 5.894704 5.563764 3.835652 0.000000 26 H 6.190778 6.190955 4.620166 2.180946 3.060851 27 H 7.658555 8.297692 7.109276 4.762892 3.348940 28 H 7.550935 8.259559 7.180013 4.930674 3.305515 29 H 9.712278 10.509903 9.413603 7.174331 5.448610 30 H 11.994839 12.913786 11.803429 9.490182 7.557067 26 27 28 29 30 26 H 0.000000 27 H 2.664350 0.000000 28 H 3.346981 3.060440 0.000000 29 H 5.525436 4.646897 2.341794 0.000000 30 H 7.654354 6.189504 4.675502 2.472345 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3985243 0.1449257 0.1446158 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8107366793 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001910 0.001305 0.000215 Rot= 1.000000 -0.000059 -0.000023 0.000023 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102888293 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016577 0.000014385 0.000045443 2 6 -0.000004519 0.000006912 -0.000042521 3 6 -0.000005485 -0.000001378 0.000091990 4 6 -0.000038628 0.000037282 -0.000027008 5 6 0.000045181 -0.000005101 0.000006707 6 6 -0.000016936 -0.000022110 -0.000035017 7 1 -0.000001025 -0.000003462 0.000000390 8 1 -0.000006246 -0.000006563 0.000005697 9 1 0.000016132 -0.000024056 -0.000006098 10 6 -0.003142423 -0.003431515 0.000493562 11 6 0.003202069 0.007034892 -0.001281699 12 6 0.003152157 -0.006986898 0.001543485 13 6 -0.003086142 0.003417365 -0.000801943 14 6 -0.000033359 -0.000024346 -0.000050820 15 6 0.000008419 0.000028114 0.000034748 16 6 0.000071832 0.000022026 -0.000036406 17 6 -0.000076882 -0.000046797 -0.000011332 18 6 0.000016631 0.000028078 0.000012742 19 6 0.000001618 -0.000014368 0.000046584 20 1 -0.000001655 0.000007500 -0.000007259 21 1 -0.000003908 -0.000002810 0.000005787 22 1 0.000010466 -0.000007083 0.000009906 23 1 -0.000016618 -0.000004319 0.000004991 24 1 0.000004478 -0.000013057 -0.000019313 25 1 -0.000004894 -0.000004217 0.000007421 26 1 -0.000045374 0.000024610 -0.000024928 27 1 -0.000029017 -0.000049281 0.000032714 28 1 -0.000016891 0.000016675 -0.000016916 29 1 -0.000012225 0.000003234 0.000011349 30 1 -0.000003333 0.000006288 0.000007743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034892 RMS 0.001359401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004841945 RMS 0.000569712 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.13D-05 DEPred=-6.90D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 9.4145D-01 3.4619D-01 Trust test= 1.03D+00 RLast= 1.15D-01 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00216 0.01005 0.01795 0.01888 Eigenvalues --- 0.02006 0.02038 0.02056 0.02063 0.02084 Eigenvalues --- 0.02100 0.02110 0.02130 0.02139 0.02163 Eigenvalues --- 0.02173 0.02181 0.02216 0.02337 0.02375 Eigenvalues --- 0.02494 0.02577 0.02720 0.02785 0.02834 Eigenvalues --- 0.02988 0.13085 0.13650 0.14980 0.15536 Eigenvalues --- 0.15574 0.15914 0.15978 0.15998 0.16000 Eigenvalues --- 0.16004 0.16016 0.16058 0.16076 0.16149 Eigenvalues --- 0.17752 0.20499 0.21096 0.21568 0.21926 Eigenvalues --- 0.22039 0.22180 0.22483 0.23006 0.23459 Eigenvalues --- 0.25899 0.27099 0.34183 0.34788 0.34879 Eigenvalues --- 0.35025 0.35056 0.35079 0.35109 0.35151 Eigenvalues --- 0.35169 0.35178 0.35193 0.35212 0.35246 Eigenvalues --- 0.35382 0.35558 0.37163 0.39361 0.41093 Eigenvalues --- 0.41423 0.42019 0.42222 0.43398 0.44519 Eigenvalues --- 0.45298 0.45374 0.46150 0.46329 0.47096 Eigenvalues --- 0.47714 0.56339 0.565621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30326842D-07 EMin= 2.10577650D-03 Quartic linear search produced a step of 0.06264. Iteration 1 RMS(Cart)= 0.00353603 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 -0.00002 0.00001 -0.00006 -0.00005 2.63439 R2 2.63608 0.00003 -0.00001 0.00007 0.00006 2.63614 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65697 0.00001 -0.00002 0.00004 0.00002 2.65699 R5 2.05550 0.00001 0.00000 0.00004 0.00004 2.05554 R6 2.66010 0.00001 -0.00001 0.00004 0.00003 2.66013 R7 2.77984 -0.00006 0.00006 -0.00021 -0.00016 2.77968 R8 2.62987 -0.00001 0.00000 -0.00002 -0.00002 2.62985 R9 2.05267 0.00002 -0.00001 0.00007 0.00006 2.05273 R10 2.64244 0.00001 -0.00001 0.00004 0.00003 2.64247 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R13 2.53954 0.00006 -0.00007 0.00012 0.00004 2.53959 R14 2.05967 0.00002 0.00000 0.00005 0.00005 2.05972 R15 2.79368 -0.00002 0.00024 -0.00014 0.00010 2.79378 R16 2.06381 0.00000 0.00001 -0.00002 -0.00001 2.06380 R17 2.53949 0.00007 -0.00008 0.00015 0.00007 2.53956 R18 2.06398 -0.00003 0.00001 -0.00010 -0.00009 2.06389 R19 2.77962 -0.00001 0.00004 -0.00008 -0.00004 2.77958 R20 2.05979 0.00000 0.00000 0.00000 0.00001 2.05980 R21 2.65994 0.00002 -0.00002 0.00008 0.00006 2.66000 R22 2.65697 0.00003 -0.00001 0.00007 0.00006 2.65703 R23 2.62993 -0.00001 0.00000 -0.00004 -0.00004 2.62989 R24 2.05280 0.00000 -0.00001 0.00001 0.00001 2.05281 R25 2.64218 0.00006 -0.00001 0.00016 0.00014 2.64232 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63631 -0.00004 0.00000 -0.00011 -0.00011 2.63619 R28 2.05336 0.00001 0.00000 0.00003 0.00002 2.05339 R29 2.63440 -0.00001 0.00000 -0.00001 0.00000 2.63439 R30 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09532 0.00002 -0.00001 0.00010 0.00009 2.09541 A2 2.09030 -0.00002 0.00001 -0.00012 -0.00011 2.09019 A3 2.09757 0.00000 0.00000 0.00002 0.00002 2.09759 A4 2.11698 0.00000 0.00000 0.00002 0.00002 2.11700 A5 2.08890 0.00001 0.00000 0.00003 0.00002 2.08893 A6 2.07729 0.00000 0.00000 -0.00005 -0.00004 2.07725 A7 2.05739 -0.00002 0.00001 -0.00013 -0.00012 2.05727 A8 2.07174 0.00000 -0.00001 -0.00003 -0.00004 2.07170 A9 2.15406 0.00002 0.00000 0.00016 0.00016 2.15422 A10 2.11008 0.00003 -0.00001 0.00014 0.00013 2.11021 A11 2.09157 0.00001 0.00000 0.00012 0.00012 2.09169 A12 2.08149 -0.00003 0.00001 -0.00026 -0.00025 2.08124 A13 2.10211 -0.00001 0.00000 -0.00003 -0.00003 2.10208 A14 2.08717 0.00000 0.00001 -0.00004 -0.00003 2.08714 A15 2.09390 0.00001 -0.00001 0.00007 0.00006 2.09396 A16 2.08446 -0.00002 0.00000 -0.00009 -0.00009 2.08437 A17 2.10030 0.00001 0.00000 0.00007 0.00007 2.10036 A18 2.09842 0.00000 0.00000 0.00003 0.00002 2.09844 A19 2.22527 -0.00001 0.00002 0.00004 0.00006 2.22532 A20 2.00584 -0.00002 -0.00004 -0.00015 -0.00019 2.00565 A21 2.05208 0.00003 0.00002 0.00011 0.00013 2.05221 A22 2.16835 0.00010 0.00006 0.00001 0.00006 2.16840 A23 2.08746 0.00028 0.00028 0.00006 0.00033 2.08779 A24 2.02014 -0.00012 -0.00003 -0.00001 -0.00006 2.02008 A25 2.16891 0.00006 0.00004 -0.00025 -0.00023 2.16868 A26 2.01936 -0.00008 -0.00003 0.00020 0.00016 2.01951 A27 2.08789 0.00028 0.00030 0.00004 0.00032 2.08821 A28 2.22538 0.00002 0.00004 0.00023 0.00028 2.22566 A29 2.05231 0.00000 0.00001 -0.00009 -0.00009 2.05223 A30 2.00548 -0.00002 -0.00005 -0.00014 -0.00019 2.00529 A31 2.15465 -0.00003 0.00004 -0.00003 0.00001 2.15466 A32 2.07165 0.00003 -0.00003 0.00008 0.00004 2.07170 A33 2.05688 0.00000 0.00000 -0.00005 -0.00005 2.05683 A34 2.11046 -0.00001 0.00000 0.00000 0.00000 2.11046 A35 2.09239 -0.00002 0.00002 -0.00010 -0.00007 2.09231 A36 2.08029 0.00002 -0.00003 0.00010 0.00007 2.08037 A37 2.10227 -0.00001 0.00000 -0.00001 -0.00001 2.10226 A38 2.08672 0.00002 -0.00001 0.00010 0.00009 2.08681 A39 2.09419 -0.00001 0.00001 -0.00009 -0.00008 2.09411 A40 2.08398 0.00001 -0.00001 0.00004 0.00003 2.08401 A41 2.09874 -0.00001 0.00001 -0.00006 -0.00005 2.09868 A42 2.10046 0.00000 0.00000 0.00002 0.00003 2.10048 A43 2.09558 0.00000 0.00000 -0.00004 -0.00004 2.09554 A44 2.09768 0.00000 0.00000 0.00003 0.00003 2.09771 A45 2.08993 0.00000 0.00000 0.00001 0.00001 2.08994 A46 2.11717 0.00001 0.00000 0.00007 0.00007 2.11724 A47 2.07732 -0.00001 0.00000 -0.00008 -0.00008 2.07724 A48 2.08869 0.00000 -0.00001 0.00002 0.00001 2.08870 D1 0.00297 0.00000 -0.00001 0.00004 0.00003 0.00300 D2 3.14109 0.00001 0.00001 0.00033 0.00034 3.14144 D3 -3.13978 0.00000 0.00000 -0.00021 -0.00020 -3.13999 D4 -0.00166 0.00000 0.00002 0.00009 0.00011 -0.00155 D5 0.00254 -0.00001 0.00001 -0.00040 -0.00039 0.00216 D6 3.13959 -0.00001 0.00001 -0.00019 -0.00018 3.13941 D7 -3.13788 0.00000 0.00000 -0.00015 -0.00015 -3.13803 D8 -0.00084 0.00000 0.00001 0.00005 0.00006 -0.00078 D9 -0.00837 0.00000 0.00001 0.00031 0.00032 -0.00805 D10 3.13307 0.00000 0.00005 0.00033 0.00037 3.13344 D11 3.13667 0.00000 -0.00001 0.00001 0.00001 3.13668 D12 -0.00507 0.00000 0.00003 0.00003 0.00006 -0.00501 D13 0.00846 0.00000 -0.00002 -0.00030 -0.00031 0.00815 D14 -3.12308 0.00000 -0.00006 -0.00030 -0.00036 -3.12344 D15 -3.13298 0.00000 -0.00005 -0.00031 -0.00037 -3.13334 D16 0.01867 0.00000 -0.00009 -0.00032 -0.00041 0.01826 D17 -3.02719 -0.00001 -0.00051 -0.00225 -0.00276 -3.02995 D18 0.11771 0.00000 -0.00043 -0.00216 -0.00258 0.11512 D19 0.11424 -0.00001 -0.00047 -0.00224 -0.00271 0.11153 D20 -3.02404 0.00000 -0.00039 -0.00214 -0.00253 -3.02657 D21 -0.00320 0.00000 0.00002 -0.00006 -0.00004 -0.00324 D22 -3.14022 0.00001 -0.00003 0.00029 0.00027 -3.13995 D23 3.12840 -0.00001 0.00006 -0.00005 0.00001 3.12840 D24 -0.00862 0.00000 0.00001 0.00030 0.00031 -0.00831 D25 -0.00243 0.00001 -0.00002 0.00041 0.00039 -0.00204 D26 -3.13948 0.00001 -0.00002 0.00020 0.00018 -3.13929 D27 3.13457 0.00000 0.00003 0.00005 0.00008 3.13466 D28 -0.00247 0.00000 0.00002 -0.00015 -0.00013 -0.00260 D29 3.08883 0.00125 0.00101 0.00048 0.00150 3.09034 D30 0.08190 -0.00123 -0.00145 -0.00005 -0.00150 0.08040 D31 -0.05614 0.00124 0.00093 0.00038 0.00132 -0.05482 D32 -3.06308 -0.00124 -0.00153 -0.00015 -0.00168 -3.06476 D33 1.44513 -0.00484 0.00000 0.00000 0.00000 1.44513 D34 -1.82457 -0.00244 0.00240 -0.00009 0.00230 -1.82227 D35 -1.82642 -0.00243 0.00240 0.00052 0.00292 -1.82350 D36 1.18706 -0.00003 0.00480 0.00043 0.00522 1.19229 D37 3.09045 0.00123 0.00095 -0.00016 0.00079 3.09124 D38 -0.05520 0.00123 0.00085 -0.00019 0.00066 -0.05454 D39 0.08169 -0.00123 -0.00151 -0.00008 -0.00159 0.08010 D40 -3.06396 -0.00123 -0.00160 -0.00011 -0.00171 -3.06568 D41 0.10780 -0.00001 -0.00101 -0.00314 -0.00415 0.10365 D42 -3.03383 -0.00001 -0.00101 -0.00301 -0.00402 -3.03785 D43 -3.02983 -0.00001 -0.00092 -0.00311 -0.00403 -3.03386 D44 0.11173 0.00000 -0.00092 -0.00298 -0.00390 0.10783 D45 -3.13362 0.00000 -0.00006 -0.00003 -0.00008 -3.13371 D46 0.01796 0.00000 -0.00012 -0.00044 -0.00056 0.01740 D47 0.00800 0.00000 -0.00006 -0.00015 -0.00021 0.00779 D48 -3.12360 0.00000 -0.00012 -0.00056 -0.00069 -3.12429 D49 3.13364 0.00000 0.00005 0.00023 0.00028 3.13391 D50 -0.00459 0.00000 0.00004 -0.00011 -0.00008 -0.00466 D51 -0.00799 0.00000 0.00005 0.00035 0.00040 -0.00759 D52 3.13697 0.00000 0.00004 0.00001 0.00005 3.13702 D53 -0.00306 -0.00001 0.00004 -0.00020 -0.00016 -0.00322 D54 -3.14007 0.00000 -0.00002 0.00011 0.00008 -3.13998 D55 3.12862 0.00000 0.00010 0.00021 0.00031 3.12893 D56 -0.00839 0.00001 0.00004 0.00052 0.00056 -0.00784 D57 -0.00217 0.00001 0.00000 0.00035 0.00036 -0.00182 D58 -3.13913 0.00000 -0.00001 -0.00012 -0.00013 -3.13926 D59 3.13482 0.00000 0.00006 0.00005 0.00011 3.13493 D60 -0.00214 -0.00001 0.00005 -0.00043 -0.00038 -0.00252 D61 0.00221 0.00000 -0.00001 -0.00016 -0.00017 0.00204 D62 -3.13806 0.00000 -0.00002 -0.00020 -0.00023 -3.13828 D63 3.13916 0.00001 0.00000 0.00032 0.00032 3.13948 D64 -0.00111 0.00000 -0.00001 0.00027 0.00027 -0.00084 D65 0.00298 0.00000 -0.00001 -0.00019 -0.00021 0.00278 D66 3.14119 0.00000 0.00000 0.00015 0.00015 3.14133 D67 -3.13993 0.00000 -0.00001 -0.00015 -0.00016 -3.14008 D68 -0.00172 0.00000 0.00001 0.00019 0.00020 -0.00152 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011503 0.001800 NO RMS Displacement 0.003538 0.001200 NO Predicted change in Energy=-4.413812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397779 0.878324 -0.131276 2 6 0 0.393765 1.012251 1.256327 3 6 0 1.226126 0.222275 2.068735 4 6 0 2.060517 -0.719308 1.437241 5 6 0 2.065910 -0.854221 0.052148 6 6 0 1.235770 -0.055695 -0.740671 7 1 0 1.241151 -0.165363 -1.821731 8 1 0 2.717701 -1.589377 -0.412905 9 1 0 2.704150 -1.358164 2.035199 10 6 0 1.183203 0.418389 3.525916 11 6 0 1.977138 -0.146840 4.451241 12 6 0 1.910467 0.150137 5.897976 13 6 0 1.039572 -0.420087 6.747911 14 6 0 0.948190 -0.223372 8.202723 15 6 0 1.721445 0.717469 8.908604 16 6 0 1.598777 0.853110 10.288213 17 6 0 0.698040 0.056065 11.001317 18 6 0 -0.080731 -0.877499 10.317184 19 6 0 0.043676 -1.012189 8.935234 20 1 0 -0.566543 -1.742325 8.408250 21 1 0 -0.787173 -1.501506 10.858376 22 1 0 0.603405 0.166269 12.078168 23 1 0 2.205751 1.587866 10.810977 24 1 0 2.419011 1.355415 8.373368 25 1 0 0.304828 -1.108866 6.330982 26 1 0 2.705573 0.789573 6.287521 27 1 0 2.808723 -0.780151 4.134856 28 1 0 0.409347 1.102177 3.874606 29 1 0 -0.261969 1.742590 1.725158 30 1 0 -0.254922 1.503052 -0.735449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.440617 1.406021 0.000000 4 C 2.788794 2.410205 1.407683 0.000000 5 C 2.412057 2.780258 2.435304 1.391659 0.000000 6 C 1.394985 2.416088 2.823141 2.421547 1.398334 7 H 2.158285 3.402834 3.909759 3.405747 2.160133 8 H 3.398661 3.867232 3.415467 2.147545 1.086996 9 H 3.874899 3.400498 2.164131 1.086257 2.143316 10 C 3.768751 2.475261 1.470945 2.535073 3.803389 11 C 4.954271 3.749405 2.525193 3.069017 4.456489 12 C 6.258623 4.958683 3.890580 4.547154 5.933516 13 C 7.030006 5.711931 4.726745 5.416187 6.787863 14 C 8.424502 7.077186 6.156432 6.874225 8.251008 15 C 9.137691 7.772192 6.875635 7.615810 9.001427 16 C 10.488508 9.113306 8.252069 9.001412 10.387985 17 C 11.166955 9.796515 8.949721 9.691702 11.071766 18 C 10.605763 9.267979 8.423437 9.135829 10.487115 19 C 9.268281 7.948995 7.076079 7.770027 9.111729 20 H 8.984500 7.723981 6.874792 7.519507 8.805849 21 H 11.306642 9.995645 9.180554 9.873143 11.195250 22 H 12.231919 10.856882 10.028942 10.776677 12.157528 23 H 11.113286 9.741969 8.902320 9.654588 11.033393 24 H 8.754540 7.407541 6.515779 7.248645 8.616837 25 H 6.761534 5.500833 4.559328 5.213722 6.526102 26 H 6.821638 5.541386 4.506522 5.120355 6.480055 27 H 5.173304 4.163011 2.788965 2.800115 4.150394 28 H 4.012149 2.619869 2.168531 3.461924 4.602487 29 H 2.151412 1.087743 2.154955 3.396730 3.867998 30 H 1.086889 2.151477 3.420138 3.875657 3.400486 6 7 8 9 10 6 C 0.000000 7 H 1.086622 0.000000 8 H 2.157714 2.488535 0.000000 9 H 3.399709 4.294072 2.459036 0.000000 10 C 4.293167 5.379726 4.679756 2.773383 0.000000 11 C 5.245368 6.316027 5.127305 2.798769 1.343891 12 C 6.676018 7.755089 6.595814 4.222079 2.495504 13 C 7.500009 8.575796 7.447190 5.085318 3.332405 14 C 8.949587 10.028901 8.900909 6.512257 4.726480 15 C 9.692377 10.777298 9.654253 7.246906 5.417793 16 C 11.072217 12.157958 11.033207 8.615324 6.788988 17 C 11.754825 12.836454 11.707731 9.296009 7.499885 18 C 11.166230 12.231426 11.111832 8.750878 7.028384 19 C 9.795872 10.856489 9.740188 7.403262 5.710148 20 H 9.476065 10.507477 9.413949 7.173617 5.618495 21 H 11.862569 12.910634 11.803967 9.489906 7.831561 22 H 12.836347 13.918474 12.789819 10.372958 8.575591 23 H 11.708234 12.790214 11.676151 9.270478 7.448852 24 H 9.298226 10.374978 9.271441 6.900522 5.089503 25 H 7.210000 8.260365 7.178639 4.926727 3.312468 26 H 7.229819 8.295565 7.110222 4.763928 3.175193 27 H 5.173953 6.190006 4.620093 2.180273 2.109412 28 H 4.829537 5.894643 5.563786 3.834425 1.089957 29 H 3.399612 4.298846 4.954972 4.302169 2.661721 30 H 2.156822 2.490352 4.301585 4.961769 4.626438 11 12 13 14 15 11 C 0.000000 12 C 1.478406 0.000000 13 C 2.495674 1.343876 0.000000 14 C 3.890785 2.525340 1.470892 0.000000 15 C 4.547581 3.069442 2.535266 1.407612 0.000000 16 C 5.934080 4.457073 3.803614 2.435436 1.391678 17 C 6.676882 5.246228 4.293579 2.823613 2.421623 18 C 6.259232 4.954826 3.768822 2.440801 2.788522 19 C 4.959163 3.749779 2.475232 1.406040 2.409840 20 H 4.967274 4.002308 2.661700 2.154966 3.396443 21 H 7.108299 5.883090 4.626271 3.420176 3.875386 22 H 7.755979 6.316918 5.380121 3.910214 3.405874 23 H 6.596038 5.127556 4.679781 3.415411 2.147363 24 H 4.223163 2.799800 2.774413 2.164487 1.086302 25 H 2.693611 2.085823 1.089998 2.168278 3.462143 26 H 2.186186 1.092162 2.109690 2.789704 2.800676 27 H 1.092115 2.186525 3.176098 4.507674 5.119932 28 H 2.085790 2.693282 3.312152 4.558511 5.216391 29 H 4.001883 4.966668 5.621319 6.876651 7.522413 30 H 5.882685 7.107856 7.834210 9.182534 9.875774 16 17 18 19 20 16 C 0.000000 17 C 1.398257 0.000000 18 C 2.411761 1.395014 0.000000 19 C 2.779969 2.416207 1.394061 0.000000 20 H 3.867706 3.399614 2.151271 1.087740 0.000000 21 H 3.400302 2.156923 1.086891 2.151329 2.471798 22 H 2.160198 1.086605 2.158369 3.402954 4.298815 23 H 1.086999 2.157738 3.398508 3.866945 4.954683 24 H 2.142832 3.399436 3.874666 3.400508 4.302412 25 H 4.602536 4.829463 4.011483 2.619098 2.340000 26 H 4.151455 5.175721 5.175017 4.164423 4.649166 27 H 6.480379 7.232048 6.824925 5.544633 5.529927 28 H 6.527721 7.208862 6.757670 5.496745 5.440357 29 H 8.807920 9.476977 8.984466 7.724469 7.543283 30 H 11.197310 11.863961 11.307434 9.996884 9.707564 21 22 23 24 25 21 H 0.000000 22 H 2.490596 0.000000 23 H 4.301634 2.488821 0.000000 24 H 4.961540 4.293721 2.457936 0.000000 25 H 4.673749 5.894512 5.563832 3.835856 0.000000 26 H 6.192013 6.191867 4.620471 2.180150 3.060969 27 H 7.658755 8.297912 7.109266 4.762090 3.346716 28 H 7.548766 8.259057 7.181658 4.933735 3.306572 29 H 9.706475 10.508020 9.416246 7.178876 5.446620 30 H 11.988637 12.911719 11.806018 9.494328 7.554461 26 27 28 29 30 26 H 0.000000 27 H 2.666203 0.000000 28 H 3.345525 3.060702 0.000000 29 H 5.525369 4.647582 2.341136 0.000000 30 H 7.654782 6.190219 4.674886 2.472249 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3967263 0.1449659 0.1446142 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8140619112 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000185 0.000052 0.000022 Rot= 1.000000 -0.000001 -0.000002 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102888772 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000337 -0.000002480 0.000007115 2 6 -0.000005333 0.000000939 -0.000013371 3 6 0.000012020 -0.000006052 0.000011825 4 6 -0.000010704 0.000006934 -0.000000445 5 6 0.000000344 -0.000003727 -0.000000138 6 6 -0.000003073 0.000004565 -0.000005293 7 1 -0.000002119 0.000002938 0.000001869 8 1 -0.000001013 0.000000225 0.000001927 9 1 0.000002859 -0.000001100 -0.000002199 10 6 -0.003075161 -0.003407206 0.000560444 11 6 0.003090554 0.006878174 -0.001272929 12 6 0.003025039 -0.006852452 0.001544348 13 6 -0.003033990 0.003383164 -0.000834753 14 6 -0.000017520 -0.000015946 -0.000000154 15 6 0.000006900 0.000005386 0.000021085 16 6 0.000005484 0.000013736 -0.000016704 17 6 -0.000001932 -0.000012663 0.000001100 18 6 0.000002485 0.000008995 0.000000617 19 6 0.000004116 0.000003047 -0.000004165 20 1 0.000000449 -0.000000318 -0.000003991 21 1 0.000000329 0.000000885 0.000001213 22 1 0.000003617 -0.000001271 0.000000171 23 1 -0.000001032 -0.000003393 0.000004431 24 1 0.000003494 -0.000007132 -0.000004310 25 1 -0.000001578 -0.000002299 -0.000000799 26 1 -0.000003638 0.000000472 0.000003185 27 1 -0.000003854 -0.000001863 0.000001402 28 1 0.000002054 0.000002278 -0.000000848 29 1 0.000001073 0.000001623 -0.000000290 30 1 -0.000000205 0.000004543 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.006878174 RMS 0.001332098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004771050 RMS 0.000561169 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.79D-07 DEPred=-4.41D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.24D-02 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00185 0.00214 0.01032 0.01796 0.01889 Eigenvalues --- 0.02006 0.02038 0.02052 0.02063 0.02093 Eigenvalues --- 0.02101 0.02113 0.02135 0.02139 0.02165 Eigenvalues --- 0.02180 0.02193 0.02222 0.02340 0.02378 Eigenvalues --- 0.02498 0.02576 0.02722 0.02786 0.02833 Eigenvalues --- 0.02993 0.13205 0.13626 0.14955 0.15429 Eigenvalues --- 0.15562 0.15914 0.15979 0.15997 0.16000 Eigenvalues --- 0.16005 0.16014 0.16061 0.16078 0.16163 Eigenvalues --- 0.17762 0.20455 0.21100 0.21521 0.21944 Eigenvalues --- 0.22058 0.22221 0.22487 0.23021 0.23439 Eigenvalues --- 0.25874 0.27002 0.34208 0.34784 0.34865 Eigenvalues --- 0.35025 0.35054 0.35086 0.35109 0.35150 Eigenvalues --- 0.35169 0.35182 0.35194 0.35212 0.35246 Eigenvalues --- 0.35382 0.35552 0.37202 0.39394 0.41111 Eigenvalues --- 0.41431 0.42025 0.42219 0.43406 0.44487 Eigenvalues --- 0.45290 0.45371 0.46228 0.46383 0.47094 Eigenvalues --- 0.47708 0.56313 0.566831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.46816134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13221 -0.13221 Iteration 1 RMS(Cart)= 0.00152226 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 -0.00001 -0.00001 -0.00001 -0.00002 2.63437 R2 2.63614 0.00000 0.00001 -0.00002 -0.00001 2.63613 R3 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R4 2.65699 0.00001 0.00000 0.00002 0.00003 2.65702 R5 2.05554 0.00000 0.00001 -0.00001 0.00000 2.05554 R6 2.66013 0.00000 0.00000 -0.00001 0.00000 2.66013 R7 2.77968 0.00000 -0.00002 0.00001 -0.00001 2.77967 R8 2.62985 0.00000 0.00000 0.00000 0.00000 2.62985 R9 2.05273 0.00000 0.00001 0.00000 0.00001 2.05274 R10 2.64247 0.00000 0.00000 0.00001 0.00001 2.64248 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R13 2.53959 0.00000 0.00001 -0.00002 -0.00001 2.53957 R14 2.05972 0.00000 0.00001 -0.00001 0.00000 2.05972 R15 2.79378 0.00000 0.00001 0.00001 0.00002 2.79381 R16 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R17 2.53956 0.00001 0.00001 0.00000 0.00001 2.53957 R18 2.06389 0.00000 -0.00001 0.00000 -0.00001 2.06387 R19 2.77958 0.00000 -0.00001 0.00000 0.00000 2.77958 R20 2.05980 0.00000 0.00000 0.00001 0.00001 2.05980 R21 2.66000 0.00001 0.00001 0.00003 0.00004 2.66004 R22 2.65703 -0.00001 0.00001 -0.00004 -0.00003 2.65700 R23 2.62989 -0.00001 0.00000 -0.00003 -0.00003 2.62986 R24 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R25 2.64232 0.00001 0.00002 0.00000 0.00002 2.64234 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63619 0.00000 -0.00001 0.00000 -0.00002 2.63618 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63439 0.00000 0.00000 0.00001 0.00001 2.63440 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 A1 2.09541 0.00000 0.00001 -0.00001 0.00001 2.09542 A2 2.09019 0.00000 -0.00001 0.00000 -0.00001 2.09017 A3 2.09759 0.00000 0.00000 0.00000 0.00001 2.09759 A4 2.11700 0.00000 0.00000 0.00003 0.00003 2.11703 A5 2.08893 0.00000 0.00000 -0.00002 -0.00002 2.08891 A6 2.07725 0.00000 -0.00001 -0.00001 -0.00001 2.07724 A7 2.05727 -0.00001 -0.00002 -0.00003 -0.00005 2.05722 A8 2.07170 0.00000 -0.00001 -0.00002 -0.00003 2.07167 A9 2.15422 0.00001 0.00002 0.00005 0.00007 2.15429 A10 2.11021 0.00000 0.00002 0.00001 0.00003 2.11023 A11 2.09169 0.00000 0.00002 0.00002 0.00004 2.09173 A12 2.08124 0.00000 -0.00003 -0.00003 -0.00006 2.08118 A13 2.10208 0.00000 0.00000 0.00001 0.00001 2.10208 A14 2.08714 0.00000 0.00000 -0.00002 -0.00002 2.08712 A15 2.09396 0.00000 0.00001 0.00001 0.00002 2.09398 A16 2.08437 0.00000 -0.00001 -0.00001 -0.00002 2.08435 A17 2.10036 0.00000 0.00001 -0.00001 0.00000 2.10037 A18 2.09844 0.00000 0.00000 0.00002 0.00002 2.09846 A19 2.22532 0.00000 0.00001 0.00006 0.00007 2.22539 A20 2.00565 0.00000 -0.00002 -0.00002 -0.00005 2.00560 A21 2.05221 0.00000 0.00002 -0.00004 -0.00002 2.05219 A22 2.16840 0.00007 0.00001 -0.00002 -0.00002 2.16838 A23 2.08779 0.00026 0.00004 0.00001 0.00005 2.08784 A24 2.02008 -0.00008 -0.00001 0.00001 0.00000 2.02008 A25 2.16868 0.00007 -0.00003 -0.00004 -0.00007 2.16861 A26 2.01951 -0.00007 0.00002 0.00004 0.00006 2.01958 A27 2.08821 0.00025 0.00004 0.00000 0.00004 2.08825 A28 2.22566 -0.00001 0.00004 0.00001 0.00005 2.22570 A29 2.05223 0.00000 -0.00001 -0.00001 -0.00002 2.05220 A30 2.00529 0.00000 -0.00003 0.00000 -0.00003 2.00527 A31 2.15466 -0.00001 0.00000 0.00000 0.00000 2.15466 A32 2.07170 0.00001 0.00001 -0.00001 0.00000 2.07170 A33 2.05683 0.00000 -0.00001 0.00000 0.00000 2.05682 A34 2.11046 0.00000 0.00000 0.00002 0.00002 2.11048 A35 2.09231 -0.00001 -0.00001 -0.00002 -0.00003 2.09229 A36 2.08037 0.00000 0.00001 0.00000 0.00001 2.08038 A37 2.10226 -0.00001 0.00000 -0.00002 -0.00002 2.10224 A38 2.08681 0.00001 0.00001 0.00004 0.00005 2.08686 A39 2.09411 0.00000 -0.00001 -0.00002 -0.00003 2.09408 A40 2.08401 0.00000 0.00000 0.00001 0.00001 2.08402 A41 2.09868 0.00000 -0.00001 -0.00001 -0.00002 2.09866 A42 2.10048 0.00000 0.00000 0.00001 0.00001 2.10050 A43 2.09554 0.00000 0.00000 0.00002 0.00001 2.09555 A44 2.09771 0.00000 0.00000 -0.00001 -0.00001 2.09770 A45 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A46 2.11724 0.00000 0.00001 -0.00002 -0.00001 2.11723 A47 2.07724 0.00000 -0.00001 -0.00001 -0.00002 2.07722 A48 2.08870 0.00001 0.00000 0.00003 0.00003 2.08873 D1 0.00300 0.00000 0.00000 -0.00001 -0.00001 0.00299 D2 3.14144 0.00000 0.00005 -0.00008 -0.00003 3.14140 D3 -3.13999 0.00000 -0.00003 0.00008 0.00005 -3.13993 D4 -0.00155 0.00000 0.00001 0.00001 0.00003 -0.00153 D5 0.00216 0.00000 -0.00005 0.00002 -0.00003 0.00213 D6 3.13941 0.00000 -0.00002 0.00006 0.00004 3.13945 D7 -3.13803 0.00000 -0.00002 -0.00007 -0.00009 -3.13812 D8 -0.00078 0.00000 0.00001 -0.00003 -0.00002 -0.00080 D9 -0.00805 0.00000 0.00004 0.00002 0.00006 -0.00799 D10 3.13344 0.00000 0.00005 -0.00001 0.00004 3.13348 D11 3.13668 0.00000 0.00000 0.00008 0.00008 3.13676 D12 -0.00501 0.00000 0.00001 0.00006 0.00006 -0.00495 D13 0.00815 0.00000 -0.00004 -0.00003 -0.00007 0.00807 D14 -3.12344 0.00000 -0.00005 -0.00019 -0.00024 -3.12367 D15 -3.13334 0.00000 -0.00005 0.00000 -0.00005 -3.13340 D16 0.01826 0.00000 -0.00005 -0.00016 -0.00022 0.01804 D17 -3.02995 0.00000 -0.00037 -0.00091 -0.00127 -3.03123 D18 0.11512 0.00000 -0.00034 -0.00091 -0.00125 0.11388 D19 0.11153 0.00000 -0.00036 -0.00093 -0.00129 0.11024 D20 -3.02657 0.00000 -0.00033 -0.00093 -0.00127 -3.02784 D21 -0.00324 0.00000 -0.00001 0.00004 0.00004 -0.00320 D22 -3.13995 0.00000 0.00004 -0.00008 -0.00004 -3.13999 D23 3.12840 0.00000 0.00000 0.00020 0.00020 3.12860 D24 -0.00831 0.00000 0.00004 0.00008 0.00012 -0.00819 D25 -0.00204 0.00000 0.00005 -0.00004 0.00001 -0.00202 D26 -3.13929 0.00000 0.00002 -0.00008 -0.00005 -3.13935 D27 3.13466 0.00000 0.00001 0.00008 0.00009 3.13475 D28 -0.00260 0.00000 -0.00002 0.00004 0.00003 -0.00258 D29 3.09034 0.00120 0.00020 -0.00011 0.00009 3.09042 D30 0.08040 -0.00121 -0.00020 -0.00005 -0.00024 0.08016 D31 -0.05482 0.00120 0.00017 -0.00011 0.00006 -0.05476 D32 -3.06476 -0.00120 -0.00022 -0.00005 -0.00027 -3.06502 D33 1.44513 -0.00477 0.00000 0.00000 0.00000 1.44513 D34 -1.82227 -0.00243 0.00030 0.00002 0.00033 -1.82194 D35 -1.82350 -0.00242 0.00039 -0.00007 0.00032 -1.82318 D36 1.19229 -0.00008 0.00069 -0.00004 0.00065 1.19294 D37 3.09124 0.00121 0.00010 0.00004 0.00014 3.09138 D38 -0.05454 0.00120 0.00009 -0.00008 0.00000 -0.05453 D39 0.08010 -0.00120 -0.00021 0.00001 -0.00020 0.07990 D40 -3.06568 -0.00121 -0.00023 -0.00011 -0.00034 -3.06601 D41 0.10365 0.00000 -0.00055 -0.00104 -0.00159 0.10205 D42 -3.03785 0.00000 -0.00053 -0.00103 -0.00157 -3.03942 D43 -3.03386 0.00000 -0.00053 -0.00093 -0.00146 -3.03531 D44 0.10783 0.00000 -0.00052 -0.00092 -0.00143 0.10640 D45 -3.13371 0.00000 -0.00001 -0.00012 -0.00013 -3.13384 D46 0.01740 0.00000 -0.00007 -0.00020 -0.00028 0.01712 D47 0.00779 0.00000 -0.00003 -0.00013 -0.00016 0.00763 D48 -3.12429 0.00000 -0.00009 -0.00021 -0.00030 -3.12459 D49 3.13391 0.00000 0.00004 0.00004 0.00008 3.13399 D50 -0.00466 0.00000 -0.00001 0.00006 0.00005 -0.00462 D51 -0.00759 0.00000 0.00005 0.00005 0.00010 -0.00749 D52 3.13702 0.00000 0.00001 0.00007 0.00007 3.13709 D53 -0.00322 0.00000 -0.00002 0.00019 0.00017 -0.00305 D54 -3.13998 0.00000 0.00001 -0.00002 -0.00001 -3.13999 D55 3.12893 0.00000 0.00004 0.00027 0.00031 3.12924 D56 -0.00784 0.00000 0.00007 0.00007 0.00014 -0.00770 D57 -0.00182 0.00000 0.00005 -0.00015 -0.00011 -0.00192 D58 -3.13926 0.00000 -0.00002 -0.00013 -0.00015 -3.13941 D59 3.13493 0.00000 0.00001 0.00005 0.00006 3.13499 D60 -0.00252 0.00000 -0.00005 0.00007 0.00002 -0.00249 D61 0.00204 0.00000 -0.00002 0.00007 0.00005 0.00209 D62 -3.13828 0.00000 -0.00003 0.00003 0.00000 -3.13829 D63 3.13948 0.00000 0.00004 0.00005 0.00009 3.13957 D64 -0.00084 0.00000 0.00004 0.00000 0.00004 -0.00080 D65 0.00278 0.00000 -0.00003 -0.00002 -0.00005 0.00273 D66 3.14133 0.00000 0.00002 -0.00004 -0.00002 3.14132 D67 -3.14008 0.00000 -0.00002 0.00002 0.00000 -3.14008 D68 -0.00152 0.00000 0.00003 0.00001 0.00003 -0.00149 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004694 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-3.823900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396365 0.877156 -0.130973 2 6 0 0.392656 1.011112 1.256619 3 6 0 1.226297 0.222230 2.068803 4 6 0 2.061711 -0.718247 1.437019 5 6 0 2.066795 -0.853209 0.051932 6 6 0 1.235336 -0.055798 -0.740639 7 1 0 1.240506 -0.165456 -1.821697 8 1 0 2.719443 -1.587489 -0.413300 9 1 0 2.706550 -1.356141 2.034712 10 6 0 1.183532 0.418347 3.525981 11 6 0 1.977549 -0.146798 4.451277 12 6 0 1.910867 0.150185 5.898024 13 6 0 1.040008 -0.420174 6.747910 14 6 0 0.948396 -0.223440 8.202703 15 6 0 1.722698 0.716311 8.908930 16 6 0 1.599647 0.852142 10.288468 17 6 0 0.697598 0.056237 11.001206 18 6 0 -0.082157 -0.876258 10.316754 19 6 0 0.042591 -1.011091 8.934845 20 1 0 -0.568384 -1.740402 8.407587 21 1 0 -0.789607 -1.499357 10.857674 22 1 0 0.602766 0.166492 12.078035 23 1 0 2.207430 1.586016 10.811530 24 1 0 2.421495 1.353153 8.373988 25 1 0 0.305369 -1.109027 6.330910 26 1 0 2.705699 0.789962 6.287549 27 1 0 2.809015 -0.780277 4.134933 28 1 0 0.409657 1.102094 3.874711 29 1 0 -0.263836 1.740649 1.725638 30 1 0 -0.257311 1.501078 -0.734931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394048 0.000000 3 C 2.440641 1.406035 0.000000 4 C 2.788779 2.410181 1.407681 0.000000 5 C 2.412044 2.780235 2.435318 1.391657 0.000000 6 C 1.394980 2.416081 2.823181 2.421556 1.398341 7 H 2.158278 3.402822 3.909795 3.405758 2.160149 8 H 3.398658 3.867208 3.415465 2.147527 1.086994 9 H 3.874889 3.400503 2.164155 1.086261 2.143279 10 C 3.768746 2.475249 1.470938 2.535115 3.803423 11 C 4.954356 3.749464 2.525222 3.069102 4.456593 12 C 6.258674 4.958709 3.890599 4.547251 5.933625 13 C 7.029678 5.711560 4.726672 5.416483 6.788074 14 C 8.424144 7.076796 6.156344 6.874502 8.251212 15 C 9.138101 7.772630 6.875891 7.615927 9.001567 16 C 10.488721 9.113528 8.252217 9.001543 10.388125 17 C 11.166470 9.796007 8.949576 9.691971 11.071965 18 C 10.604643 9.266804 8.423030 9.136237 10.487378 19 C 9.267130 7.947767 7.075647 7.770457 9.111997 20 H 8.982726 7.722096 6.874081 7.520041 8.806149 21 H 11.305074 9.994021 9.179977 9.873646 11.195562 22 H 12.231416 10.856361 10.028790 10.776943 12.157728 23 H 11.113991 9.742701 8.902685 9.654652 11.033519 24 H 8.755688 7.408786 6.516352 7.248563 8.616871 25 H 6.760853 5.500094 4.559157 5.214174 6.526380 26 H 6.821880 5.541600 4.506525 5.120259 6.480057 27 H 5.173579 4.163239 2.789070 2.800187 4.150555 28 H 4.012017 2.619727 2.168494 3.461974 4.602495 29 H 2.151393 1.087743 2.154961 3.396710 3.867976 30 H 1.086893 2.151464 3.420156 3.875646 3.400484 6 7 8 9 10 6 C 0.000000 7 H 1.086618 0.000000 8 H 2.157731 2.488577 0.000000 9 H 3.399697 4.294055 2.458953 0.000000 10 C 4.293198 5.379752 4.679779 2.773495 0.000000 11 C 5.245490 6.316153 5.127388 2.798882 1.343885 12 C 6.676123 7.755199 6.595916 4.222239 2.495499 13 C 7.499954 8.575737 7.447554 5.086024 3.332349 14 C 8.949514 10.028823 8.901277 6.512928 4.726405 15 C 9.692671 10.777587 9.654272 7.246923 5.418083 16 C 11.072412 12.158150 11.033294 8.615465 6.789151 17 C 11.754686 12.836306 11.708144 9.296705 7.499750 18 C 11.165791 12.230972 11.112555 8.752108 7.027985 19 C 9.795419 10.856026 9.740923 7.404564 5.709716 20 H 9.475302 10.506703 9.414948 7.175401 5.617783 21 H 11.861919 12.909962 11.804916 9.491485 7.831002 22 H 12.836198 13.918314 12.790240 10.373652 8.575451 23 H 11.708678 12.790662 11.676048 9.270272 7.449231 24 H 9.298846 10.375592 9.271061 6.899851 5.090146 25 H 7.209781 8.260134 7.179209 4.927885 3.312351 26 H 7.229987 8.295751 7.110122 4.763652 3.175114 27 H 5.174219 6.190288 4.620177 2.180148 2.109436 28 H 4.829485 5.894579 5.563812 3.834610 1.089956 29 H 3.399598 4.298822 4.954948 4.302189 2.661689 30 H 2.156824 2.490352 4.301600 4.961763 4.626414 11 12 13 14 15 11 C 0.000000 12 C 1.478418 0.000000 13 C 2.495644 1.343880 0.000000 14 C 3.890787 2.525370 1.470890 0.000000 15 C 4.547590 3.069440 2.535285 1.407634 0.000000 16 C 5.934096 4.457085 3.803621 2.435451 1.391660 17 C 6.676905 5.246267 4.293569 2.823604 2.421600 18 C 6.259259 4.954887 3.768808 2.440783 2.788502 19 C 4.959178 3.749840 2.475219 1.406026 2.409844 20 H 4.967266 4.002364 2.661663 2.154941 3.396445 21 H 7.108339 5.883169 4.626260 3.420159 3.875366 22 H 7.756005 6.316957 5.380111 3.910206 3.405845 23 H 6.596082 5.127582 4.679815 3.415446 2.147379 24 H 4.223103 2.799691 2.774405 2.164487 1.086300 25 H 2.693527 2.085817 1.090002 2.168262 3.462206 26 H 2.186233 1.092154 2.109713 2.789787 2.800599 27 H 1.092111 2.186531 3.175959 4.507630 5.119659 28 H 2.085772 2.693242 3.312086 4.558375 5.216921 29 H 4.001921 4.966660 5.620710 6.876010 7.522983 30 H 5.882759 7.107882 7.833719 9.181992 9.876252 16 17 18 19 20 16 C 0.000000 17 C 1.398267 0.000000 18 C 2.411769 1.395005 0.000000 19 C 2.779992 2.416210 1.394064 0.000000 20 H 3.867733 3.399630 2.151298 1.087743 0.000000 21 H 3.400306 2.156909 1.086891 2.151332 2.471835 22 H 2.160194 1.086605 2.158369 3.402961 4.298840 23 H 1.086997 2.157728 3.398499 3.866967 4.954708 24 H 2.142821 3.399425 3.874647 3.400499 4.302393 25 H 4.602566 4.829426 4.011398 2.618993 2.339801 26 H 4.151454 5.175846 5.175222 4.164626 4.649400 27 H 6.480229 7.232119 6.825175 5.544866 5.530302 28 H 6.528004 7.208582 6.756898 5.495930 5.439054 29 H 8.808182 9.476168 8.982677 7.722605 7.540484 30 H 11.197533 11.863234 11.305846 9.995274 9.705132 21 22 23 24 25 21 H 0.000000 22 H 2.490589 0.000000 23 H 4.301614 2.488781 0.000000 24 H 4.961521 4.293706 2.457979 0.000000 25 H 4.673641 5.894476 5.563906 3.835947 0.000000 26 H 6.192268 6.191993 4.620430 2.179720 3.060984 27 H 7.659139 8.297999 7.109022 4.761437 3.346437 28 H 7.547685 8.258763 7.182313 4.934978 3.306485 29 H 9.704028 10.507193 9.417244 7.180648 5.445473 30 H 11.986427 12.910963 11.806901 9.495803 7.553500 26 27 28 29 30 26 H 0.000000 27 H 2.666473 0.000000 28 H 3.345298 3.060711 0.000000 29 H 5.525665 4.647815 2.340910 0.000000 30 H 7.655086 6.190518 4.674702 2.472213 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3963753 0.1449790 0.1446071 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8144918263 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000014 -0.000054 0.000005 Rot= 1.000000 0.000003 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102888814 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001664 0.000001180 0.000001061 2 6 0.000000117 0.000002559 0.000001016 3 6 0.000002337 -0.000004025 -0.000003996 4 6 -0.000001502 0.000002726 0.000003918 5 6 -0.000003346 0.000000985 -0.000004244 6 6 0.000001227 0.000000667 0.000000837 7 1 -0.000001331 0.000001283 -0.000000384 8 1 -0.000001754 -0.000000094 -0.000000265 9 1 -0.000000784 -0.000000054 0.000000124 10 6 -0.003069522 -0.003397445 0.000559678 11 6 0.003088185 0.006861898 -0.001266321 12 6 0.003004315 -0.006844260 0.001543145 13 6 -0.003026614 0.003380544 -0.000837316 14 6 -0.000002740 -0.000003478 0.000004104 15 6 0.000001209 0.000001478 0.000002683 16 6 0.000004521 -0.000001275 -0.000005451 17 6 -0.000002418 -0.000003105 0.000001266 18 6 0.000001550 0.000000989 0.000003679 19 6 0.000002080 0.000001730 -0.000004593 20 1 -0.000000537 0.000000488 0.000000493 21 1 0.000000295 0.000000199 0.000000818 22 1 0.000000174 -0.000000889 -0.000000155 23 1 0.000001538 -0.000001811 0.000000762 24 1 0.000001690 -0.000001620 -0.000001397 25 1 -0.000000373 -0.000000301 -0.000000056 26 1 0.000002372 -0.000001974 0.000001500 27 1 0.000000506 0.000000446 -0.000002444 28 1 0.000000438 0.000000718 0.000000489 29 1 0.000000350 0.000001152 0.000000563 30 1 -0.000000318 0.000001290 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.006861898 RMS 0.001329348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004763092 RMS 0.000560228 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.21D-08 DEPred=-3.82D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.16D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00134 0.00215 0.01095 0.01791 0.01890 Eigenvalues --- 0.02006 0.02040 0.02061 0.02063 0.02095 Eigenvalues --- 0.02108 0.02114 0.02137 0.02143 0.02166 Eigenvalues --- 0.02181 0.02210 0.02242 0.02337 0.02377 Eigenvalues --- 0.02498 0.02579 0.02721 0.02794 0.02841 Eigenvalues --- 0.03006 0.13084 0.13600 0.14939 0.15522 Eigenvalues --- 0.15610 0.15917 0.15967 0.15997 0.16000 Eigenvalues --- 0.16006 0.16026 0.16057 0.16090 0.16167 Eigenvalues --- 0.17703 0.20536 0.21114 0.21593 0.21951 Eigenvalues --- 0.22064 0.22194 0.22511 0.23028 0.23659 Eigenvalues --- 0.25674 0.26807 0.34290 0.34788 0.34914 Eigenvalues --- 0.35026 0.35065 0.35095 0.35117 0.35152 Eigenvalues --- 0.35170 0.35184 0.35195 0.35219 0.35252 Eigenvalues --- 0.35384 0.35537 0.37228 0.39400 0.41022 Eigenvalues --- 0.41451 0.42033 0.42243 0.43154 0.44500 Eigenvalues --- 0.45328 0.45387 0.46256 0.46496 0.47107 Eigenvalues --- 0.47770 0.56408 0.567661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.45890829D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31746 -0.34597 0.02851 Iteration 1 RMS(Cart)= 0.00076011 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 0.00000 0.00000 0.00000 0.00000 2.63437 R2 2.63613 0.00000 0.00000 0.00000 0.00000 2.63613 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65702 0.00000 0.00001 0.00000 0.00000 2.65702 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66013 0.00000 0.00000 0.00000 -0.00001 2.66012 R7 2.77967 0.00000 0.00000 0.00000 0.00000 2.77967 R8 2.62985 0.00000 0.00000 0.00001 0.00000 2.62985 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R14 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R15 2.79381 0.00000 0.00000 0.00000 0.00000 2.79381 R16 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R17 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R18 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R19 2.77958 0.00000 0.00000 0.00000 0.00000 2.77958 R20 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R21 2.66004 0.00000 0.00001 0.00000 0.00001 2.66005 R22 2.65700 0.00000 -0.00001 0.00000 -0.00001 2.65700 R23 2.62986 0.00000 -0.00001 0.00000 -0.00001 2.62984 R24 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R25 2.64234 0.00000 0.00000 0.00001 0.00001 2.64236 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63618 0.00000 0.00000 -0.00001 -0.00001 2.63617 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63440 0.00000 0.00000 0.00001 0.00001 2.63441 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A2 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 2.11703 0.00000 0.00001 0.00000 0.00001 2.11704 A5 2.08891 0.00000 -0.00001 0.00000 0.00000 2.08891 A6 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A7 2.05722 0.00000 -0.00001 0.00001 -0.00001 2.05722 A8 2.07167 0.00000 -0.00001 -0.00002 -0.00003 2.07164 A9 2.15429 0.00000 0.00002 0.00001 0.00003 2.15432 A10 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A11 2.09173 0.00000 0.00001 0.00000 0.00001 2.09174 A12 2.08118 0.00000 -0.00001 0.00000 -0.00001 2.08117 A13 2.10208 0.00000 0.00000 0.00000 0.00000 2.10209 A14 2.08712 0.00000 -0.00001 0.00000 -0.00001 2.08711 A15 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A16 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A17 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A18 2.09846 0.00000 0.00001 0.00000 0.00000 2.09846 A19 2.22539 0.00000 0.00002 0.00001 0.00003 2.22542 A20 2.00560 0.00000 -0.00001 -0.00001 -0.00002 2.00559 A21 2.05219 0.00000 -0.00001 0.00000 -0.00001 2.05217 A22 2.16838 0.00007 -0.00001 -0.00002 -0.00003 2.16835 A23 2.08784 0.00026 0.00001 0.00001 0.00001 2.08786 A24 2.02008 -0.00007 0.00000 0.00001 0.00001 2.02009 A25 2.16861 0.00007 -0.00001 0.00000 -0.00001 2.16860 A26 2.01958 -0.00008 0.00002 -0.00001 0.00001 2.01958 A27 2.08825 0.00025 0.00000 0.00000 0.00000 2.08825 A28 2.22570 0.00000 0.00001 0.00000 0.00001 2.22571 A29 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 A30 2.00527 0.00000 0.00000 0.00000 -0.00001 2.00526 A31 2.15466 0.00000 0.00000 -0.00001 -0.00001 2.15466 A32 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 A33 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 A34 2.11048 0.00000 0.00001 -0.00001 0.00000 2.11048 A35 2.09229 0.00000 -0.00001 0.00000 -0.00001 2.09228 A36 2.08038 0.00000 0.00000 0.00001 0.00001 2.08039 A37 2.10224 0.00000 -0.00001 0.00001 0.00000 2.10224 A38 2.08686 0.00000 0.00001 0.00000 0.00001 2.08687 A39 2.09408 0.00000 -0.00001 0.00000 -0.00001 2.09407 A40 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A41 2.09866 0.00000 -0.00001 0.00001 0.00000 2.09866 A42 2.10050 0.00000 0.00000 -0.00001 0.00000 2.10049 A43 2.09555 0.00000 0.00000 -0.00001 0.00000 2.09555 A44 2.09770 0.00000 0.00000 0.00000 -0.00001 2.09769 A45 2.08994 0.00000 0.00000 0.00001 0.00001 2.08994 A46 2.11723 0.00000 -0.00001 0.00001 0.00000 2.11723 A47 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A48 2.08873 0.00000 0.00001 -0.00001 0.00000 2.08873 D1 0.00299 0.00000 0.00000 -0.00003 -0.00004 0.00296 D2 3.14140 0.00000 -0.00002 0.00003 0.00001 3.14141 D3 -3.13993 0.00000 0.00002 -0.00006 -0.00003 -3.13997 D4 -0.00153 0.00000 0.00001 0.00000 0.00001 -0.00152 D5 0.00213 0.00000 0.00000 -0.00001 0.00000 0.00212 D6 3.13945 0.00000 0.00002 -0.00001 0.00001 3.13945 D7 -3.13812 0.00000 -0.00002 0.00002 -0.00001 -3.13813 D8 -0.00080 0.00000 -0.00001 0.00001 0.00001 -0.00080 D9 -0.00799 0.00000 0.00001 0.00006 0.00007 -0.00792 D10 3.13348 0.00000 0.00000 0.00005 0.00005 3.13353 D11 3.13676 0.00000 0.00003 0.00000 0.00003 3.13679 D12 -0.00495 0.00000 0.00002 -0.00002 0.00000 -0.00494 D13 0.00807 0.00000 -0.00001 -0.00005 -0.00007 0.00801 D14 -3.12367 0.00000 -0.00006 -0.00005 -0.00011 -3.12379 D15 -3.13340 0.00000 -0.00001 -0.00003 -0.00004 -3.13344 D16 0.01804 0.00000 -0.00006 -0.00003 -0.00009 0.01796 D17 -3.03123 0.00000 -0.00033 -0.00042 -0.00074 -3.03197 D18 0.11388 0.00000 -0.00032 -0.00035 -0.00068 0.11320 D19 0.11024 0.00000 -0.00033 -0.00044 -0.00077 0.10947 D20 -3.02784 0.00000 -0.00033 -0.00037 -0.00070 -3.02854 D21 -0.00320 0.00000 0.00001 0.00001 0.00003 -0.00317 D22 -3.13999 0.00000 -0.00002 0.00003 0.00001 -3.13998 D23 3.12860 0.00000 0.00006 0.00001 0.00007 3.12868 D24 -0.00819 0.00000 0.00003 0.00002 0.00005 -0.00813 D25 -0.00202 0.00000 -0.00001 0.00002 0.00001 -0.00201 D26 -3.13935 0.00000 -0.00002 0.00002 0.00000 -3.13935 D27 3.13475 0.00000 0.00003 0.00000 0.00003 3.13478 D28 -0.00258 0.00000 0.00001 0.00000 0.00002 -0.00256 D29 3.09042 0.00120 -0.00002 -0.00003 -0.00004 3.09038 D30 0.08016 -0.00120 -0.00003 0.00002 -0.00001 0.08015 D31 -0.05476 0.00120 -0.00002 -0.00009 -0.00011 -0.05488 D32 -3.06502 -0.00120 -0.00004 -0.00004 -0.00008 -3.06510 D33 1.44513 -0.00476 0.00000 0.00000 0.00000 1.44513 D34 -1.82194 -0.00242 0.00004 -0.00006 -0.00002 -1.82196 D35 -1.82318 -0.00242 0.00002 -0.00005 -0.00003 -1.82321 D36 1.19294 -0.00008 0.00006 -0.00011 -0.00005 1.19288 D37 3.09138 0.00120 0.00002 -0.00001 0.00001 3.09140 D38 -0.05453 0.00120 -0.00002 -0.00004 -0.00006 -0.05459 D39 0.07990 -0.00120 -0.00002 0.00005 0.00003 0.07993 D40 -3.06601 -0.00120 -0.00006 0.00002 -0.00004 -3.06605 D41 0.10205 0.00000 -0.00039 -0.00018 -0.00057 0.10148 D42 -3.03942 0.00000 -0.00038 -0.00019 -0.00058 -3.03999 D43 -3.03531 0.00000 -0.00035 -0.00016 -0.00050 -3.03582 D44 0.10640 0.00000 -0.00034 -0.00017 -0.00051 0.10589 D45 -3.13384 0.00000 -0.00004 0.00000 -0.00004 -3.13388 D46 0.01712 0.00000 -0.00007 -0.00002 -0.00009 0.01703 D47 0.00763 0.00000 -0.00004 0.00001 -0.00003 0.00760 D48 -3.12459 0.00000 -0.00008 -0.00001 -0.00009 -3.12468 D49 3.13399 0.00000 0.00002 0.00004 0.00005 3.13404 D50 -0.00462 0.00000 0.00002 0.00000 0.00002 -0.00460 D51 -0.00749 0.00000 0.00002 0.00003 0.00005 -0.00744 D52 3.13709 0.00000 0.00002 -0.00001 0.00001 3.13710 D53 -0.00305 0.00000 0.00006 -0.00007 -0.00001 -0.00306 D54 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D55 3.12924 0.00000 0.00009 -0.00005 0.00004 3.12928 D56 -0.00770 0.00000 0.00003 0.00003 0.00005 -0.00765 D57 -0.00192 0.00000 -0.00004 0.00008 0.00004 -0.00188 D58 -3.13941 0.00000 -0.00004 0.00007 0.00002 -3.13939 D59 3.13499 0.00000 0.00002 0.00001 0.00003 3.13502 D60 -0.00249 0.00000 0.00002 -0.00001 0.00001 -0.00248 D61 0.00209 0.00000 0.00002 -0.00005 -0.00002 0.00206 D62 -3.13829 0.00000 0.00001 -0.00003 -0.00002 -3.13831 D63 3.13957 0.00000 0.00002 -0.00003 -0.00001 3.13956 D64 -0.00080 0.00000 0.00000 -0.00001 0.00000 -0.00081 D65 0.00273 0.00000 -0.00001 -0.00001 -0.00002 0.00271 D66 3.14132 0.00000 -0.00001 0.00002 0.00001 3.14133 D67 -3.14008 0.00000 0.00001 -0.00003 -0.00002 -3.14010 D68 -0.00149 0.00000 0.00000 0.00001 0.00001 -0.00148 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002428 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-1.450203D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395676 0.876613 -0.130807 2 6 0 0.392111 1.010538 1.256787 3 6 0 1.226404 0.222188 2.068821 4 6 0 2.062393 -0.717663 1.436872 5 6 0 2.067338 -0.852590 0.051779 6 6 0 1.235189 -0.055746 -0.740638 7 1 0 1.240255 -0.165373 -1.821700 8 1 0 2.720438 -1.586391 -0.413574 9 1 0 2.707835 -1.355079 2.034426 10 6 0 1.183678 0.418239 3.526008 11 6 0 1.977663 -0.146970 4.451294 12 6 0 1.910988 0.150047 5.898033 13 6 0 1.040070 -0.420237 6.747912 14 6 0 0.948427 -0.223474 8.202701 15 6 0 1.723255 0.715780 8.909023 16 6 0 1.600117 0.851699 10.288538 17 6 0 0.697447 0.056390 11.001169 18 6 0 -0.082799 -0.875622 10.316632 19 6 0 0.042050 -1.010558 8.934737 20 1 0 -0.569323 -1.739483 8.407408 21 1 0 -0.790714 -1.498263 10.857472 22 1 0 0.602532 0.166726 12.077982 23 1 0 2.208306 1.585176 10.811683 24 1 0 2.422569 1.352125 8.374165 25 1 0 0.305354 -1.108999 6.330896 26 1 0 2.705872 0.789755 6.287565 27 1 0 2.809098 -0.780491 4.134952 28 1 0 0.409796 1.101960 3.874771 29 1 0 -0.264811 1.739605 1.725932 30 1 0 -0.258535 1.500097 -0.734639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394046 0.000000 3 C 2.440645 1.406037 0.000000 4 C 2.788778 2.410176 1.407677 0.000000 5 C 2.412040 2.780229 2.435319 1.391659 0.000000 6 C 1.394980 2.416080 2.823187 2.421560 1.398341 7 H 2.158279 3.402821 3.909801 3.405764 2.160151 8 H 3.398657 3.867202 3.415462 2.147525 1.086994 9 H 3.874889 3.400505 2.164160 1.086262 2.143274 10 C 3.768734 2.475230 1.470937 2.535133 3.803437 11 C 4.954398 3.749490 2.525241 3.069137 4.456644 12 C 6.258673 4.958690 3.890595 4.547285 5.933669 13 C 7.029498 5.711342 4.726661 5.416710 6.788255 14 C 8.423959 7.076581 6.156327 6.874705 8.251381 15 C 9.138209 7.772744 6.875962 7.615957 9.001609 16 C 10.488759 9.113564 8.252254 9.001588 10.388173 17 C 11.166232 9.795745 8.949532 9.692162 11.072127 18 C 10.604162 9.266279 8.422920 9.136571 10.487651 19 C 9.266637 7.947219 7.075533 7.770814 9.112283 20 H 8.981999 7.721292 6.873898 7.520533 8.806538 21 H 11.304417 9.993314 9.179821 9.874070 11.195909 22 H 12.231160 10.856085 10.028739 10.777131 12.157888 23 H 11.114215 9.742937 8.902780 9.654607 11.033500 24 H 8.756081 7.409218 6.516512 7.248432 8.616790 25 H 6.760505 5.499686 4.559131 5.214575 6.526687 26 H 6.822027 5.541747 4.506524 5.120116 6.479973 27 H 5.173713 4.163345 2.789118 2.800205 4.150628 28 H 4.011937 2.619640 2.168479 3.462001 4.602497 29 H 2.151390 1.087743 2.154960 3.396705 3.867969 30 H 1.086893 2.151461 3.420159 3.875645 3.400481 6 7 8 9 10 6 C 0.000000 7 H 1.086618 0.000000 8 H 2.157733 2.488584 0.000000 9 H 3.399696 4.294053 2.458937 0.000000 10 C 4.293202 5.379757 4.679795 2.773540 0.000000 11 C 5.245545 6.316213 5.127435 2.798915 1.343885 12 C 6.676153 7.755234 6.595970 4.222301 2.495478 13 C 7.499954 8.575737 7.447848 5.086484 3.332316 14 C 8.949507 10.028816 8.901559 6.513344 4.726372 15 C 9.692751 10.777668 9.654283 7.246926 5.418166 16 C 11.072459 12.158199 11.033341 8.615525 6.789192 17 C 11.754649 12.836268 11.708441 9.297117 7.499692 18 C 11.165684 12.230863 11.113084 8.752853 7.027845 19 C 9.795312 10.855918 9.741472 7.405363 5.709564 20 H 9.475124 10.506524 9.415715 7.176519 5.617548 21 H 11.861758 12.909796 11.805610 9.492444 7.830809 22 H 12.836151 13.918266 12.790540 10.374064 8.575387 23 H 11.708787 12.790774 11.675937 9.270106 7.449340 24 H 9.299011 10.375756 9.270812 6.899465 5.090345 25 H 7.209752 8.260102 7.179722 4.928704 3.312296 26 H 7.230036 8.295811 7.109961 4.763350 3.175105 27 H 5.174343 6.190423 4.620219 2.180049 2.109444 28 H 4.829447 5.894538 5.563830 3.834695 1.089956 29 H 3.399596 4.298821 4.954942 4.302193 2.661655 30 H 2.156824 2.490353 4.301601 4.961763 4.626393 11 12 13 14 15 11 C 0.000000 12 C 1.478418 0.000000 13 C 2.495638 1.343881 0.000000 14 C 3.890788 2.525378 1.470892 0.000000 15 C 4.547572 3.069423 2.535287 1.407639 0.000000 16 C 5.934080 4.457072 3.803618 2.435450 1.391653 17 C 6.676914 5.246279 4.293572 2.823604 2.421601 18 C 6.259283 4.954916 3.768816 2.440784 2.788504 19 C 4.959198 3.749867 2.475223 1.406022 2.409845 20 H 4.967300 4.002403 2.661669 2.154937 3.396446 21 H 7.108377 5.883210 4.626272 3.420162 3.875369 22 H 7.756015 6.316970 5.380113 3.910205 3.405845 23 H 6.596065 5.127567 4.679818 3.415450 2.147379 24 H 4.223049 2.799631 2.774396 2.164488 1.086301 25 H 2.693515 2.085817 1.090002 2.168260 3.462225 26 H 2.186238 1.092154 2.109715 2.789801 2.800545 27 H 1.092111 2.186540 3.175973 4.507654 5.119535 28 H 2.085764 2.693196 3.311988 4.558275 5.217087 29 H 4.001931 4.966611 5.620313 6.875621 7.523126 30 H 5.882798 7.107870 7.833430 9.181694 9.876379 16 17 18 19 20 16 C 0.000000 17 C 1.398275 0.000000 18 C 2.411770 1.394999 0.000000 19 C 2.779991 2.416208 1.394069 0.000000 20 H 3.867731 3.399627 2.151301 1.087743 0.000000 21 H 3.400306 2.156900 1.086892 2.151340 2.471845 22 H 2.160202 1.086605 2.158362 3.402959 4.298836 23 H 1.086997 2.157727 3.398495 3.866966 4.954707 24 H 2.142821 3.399431 3.874650 3.400498 4.302391 25 H 4.602574 4.829422 4.011386 2.618971 2.339759 26 H 4.151424 5.175873 5.175282 4.164684 4.649482 27 H 6.480147 7.232177 6.825342 5.545036 5.530577 28 H 6.528086 7.208433 6.756556 5.495564 5.438499 29 H 8.808210 9.475715 8.981796 7.721686 7.539158 30 H 11.197564 11.862857 11.305110 9.994528 9.704046 21 22 23 24 25 21 H 0.000000 22 H 2.490576 0.000000 23 H 4.301606 2.488780 0.000000 24 H 4.961524 4.293713 2.457990 0.000000 25 H 4.673627 5.894472 5.563925 3.835972 0.000000 26 H 6.192350 6.192022 4.620380 2.179546 3.060986 27 H 7.659382 8.298065 7.108873 4.761132 3.346465 28 H 7.547218 8.258601 7.182540 4.935421 3.306327 29 H 9.702855 10.506721 9.417591 7.181306 5.444752 30 H 11.985426 12.910561 11.807205 9.496343 7.552956 26 27 28 29 30 26 H 0.000000 27 H 2.666472 0.000000 28 H 3.345296 3.060713 0.000000 29 H 5.525909 4.647922 2.340768 0.000000 30 H 7.655302 6.190668 4.674596 2.472209 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3962689 0.1449849 0.1446028 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8145765045 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000027 -0.000016 -0.000004 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102888829 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001470 0.000001617 -0.000000335 2 6 -0.000001070 0.000001127 0.000001314 3 6 0.000000515 -0.000000560 -0.000003498 4 6 -0.000000218 -0.000000113 0.000001880 5 6 -0.000002688 0.000000721 -0.000001881 6 6 0.000000040 0.000000601 0.000001297 7 1 -0.000000994 0.000001286 -0.000000141 8 1 -0.000001530 0.000000307 -0.000000698 9 1 -0.000001332 0.000000378 -0.000000122 10 6 -0.003069530 -0.003399649 0.000558513 11 6 0.003090235 0.006867881 -0.001267045 12 6 0.003004407 -0.006852397 0.001545186 13 6 -0.003026765 0.003382254 -0.000835678 14 6 0.000000259 -0.000000044 0.000002370 15 6 0.000001176 -0.000001564 -0.000000852 16 6 -0.000000310 -0.000001078 0.000000332 17 6 0.000001917 -0.000000257 0.000000224 18 6 0.000000370 -0.000000604 0.000001143 19 6 0.000000472 0.000000757 -0.000002764 20 1 -0.000000408 -0.000000033 0.000000570 21 1 0.000000261 -0.000000098 -0.000000188 22 1 0.000001064 -0.000000845 -0.000000008 23 1 0.000002343 -0.000001645 -0.000000019 24 1 0.000001132 -0.000000886 0.000000565 25 1 -0.000000624 0.000000127 -0.000000107 26 1 0.000001729 -0.000000914 -0.000000185 27 1 -0.000000122 -0.000000185 -0.000001336 28 1 0.000000457 0.000000751 0.000000703 29 1 0.000000739 0.000001469 0.000000395 30 1 -0.000000059 0.000001594 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006867881 RMS 0.001330343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004764204 RMS 0.000560358 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.51D-08 DEPred=-1.45D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.84D-03 DXMaxT set to 5.60D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00113 0.00223 0.00976 0.01793 0.01887 Eigenvalues --- 0.02009 0.02040 0.02063 0.02066 0.02097 Eigenvalues --- 0.02107 0.02115 0.02137 0.02143 0.02166 Eigenvalues --- 0.02181 0.02212 0.02284 0.02353 0.02375 Eigenvalues --- 0.02495 0.02581 0.02725 0.02780 0.02840 Eigenvalues --- 0.02996 0.13058 0.13631 0.14978 0.15560 Eigenvalues --- 0.15737 0.15920 0.15976 0.15997 0.16001 Eigenvalues --- 0.16007 0.16046 0.16060 0.16087 0.16167 Eigenvalues --- 0.17613 0.20639 0.21079 0.21636 0.21960 Eigenvalues --- 0.22068 0.22175 0.22506 0.23002 0.23610 Eigenvalues --- 0.25783 0.27168 0.34341 0.34792 0.34935 Eigenvalues --- 0.35029 0.35070 0.35098 0.35120 0.35155 Eigenvalues --- 0.35171 0.35185 0.35196 0.35221 0.35254 Eigenvalues --- 0.35385 0.35520 0.37271 0.39329 0.40974 Eigenvalues --- 0.41471 0.42026 0.42241 0.42976 0.44544 Eigenvalues --- 0.45323 0.45388 0.46333 0.46608 0.47143 Eigenvalues --- 0.47747 0.56433 0.567301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.45897971D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17437 -0.14989 -0.03924 0.01475 Iteration 1 RMS(Cart)= 0.00019134 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 0.00000 0.00000 0.00000 0.00000 2.63437 R2 2.63613 0.00000 0.00000 0.00000 0.00000 2.63613 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65702 0.00000 0.00000 0.00000 0.00000 2.65703 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R7 2.77967 0.00000 0.00000 0.00000 0.00000 2.77967 R8 2.62985 0.00000 0.00000 0.00000 0.00000 2.62986 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R14 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R15 2.79381 0.00000 0.00000 0.00000 0.00000 2.79380 R16 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R17 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R18 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R19 2.77958 0.00000 0.00000 0.00000 0.00000 2.77959 R20 2.05980 0.00000 0.00000 0.00000 0.00000 2.05981 R21 2.66005 0.00000 0.00000 0.00000 0.00000 2.66005 R22 2.65700 0.00000 0.00000 0.00000 0.00000 2.65699 R23 2.62984 0.00000 0.00000 0.00000 0.00000 2.62984 R24 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R25 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63617 0.00000 0.00000 0.00000 0.00000 2.63617 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63441 0.00000 0.00000 0.00000 0.00000 2.63441 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09542 0.00000 0.00000 0.00000 0.00000 2.09541 A2 2.09017 0.00000 0.00000 0.00000 0.00000 2.09018 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A5 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A6 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A7 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 A8 2.07164 0.00000 0.00000 0.00000 -0.00001 2.07164 A9 2.15432 0.00000 0.00001 0.00000 0.00001 2.15433 A10 2.11024 0.00000 0.00000 0.00000 0.00000 2.11023 A11 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A12 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A13 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A14 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A15 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A16 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A17 2.10037 0.00000 0.00000 0.00000 0.00000 2.10036 A18 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A19 2.22542 0.00000 0.00001 0.00001 0.00001 2.22543 A20 2.00559 0.00000 0.00000 0.00000 0.00000 2.00558 A21 2.05217 0.00000 0.00000 0.00000 -0.00001 2.05217 A22 2.16835 0.00007 -0.00001 -0.00001 -0.00002 2.16834 A23 2.08786 0.00026 0.00000 0.00001 0.00000 2.08786 A24 2.02009 -0.00008 0.00000 0.00000 0.00001 2.02010 A25 2.16860 0.00008 0.00000 0.00001 0.00001 2.16861 A26 2.01958 -0.00008 0.00000 -0.00001 -0.00001 2.01958 A27 2.08825 0.00025 0.00000 0.00000 0.00000 2.08825 A28 2.22571 0.00000 0.00000 0.00000 0.00000 2.22571 A29 2.05220 0.00000 0.00000 0.00000 0.00000 2.05221 A30 2.00526 0.00000 0.00000 0.00000 0.00000 2.00526 A31 2.15466 0.00000 0.00000 0.00000 0.00000 2.15466 A32 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A33 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 A34 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A35 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A36 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A37 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A38 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A39 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A40 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A41 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A42 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A43 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A44 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A45 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A46 2.11723 0.00000 0.00000 0.00000 0.00000 2.11723 A47 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A48 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 D1 0.00296 0.00000 -0.00001 0.00000 -0.00001 0.00295 D2 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D3 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D4 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D5 0.00212 0.00000 0.00000 0.00000 0.00000 0.00213 D6 3.13945 0.00000 0.00000 0.00001 0.00001 3.13947 D7 -3.13813 0.00000 0.00000 -0.00001 -0.00001 -3.13814 D8 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D9 -0.00792 0.00000 0.00001 0.00001 0.00002 -0.00790 D10 3.13353 0.00000 0.00000 0.00000 0.00001 3.13354 D11 3.13679 0.00000 0.00001 0.00001 0.00002 3.13681 D12 -0.00494 0.00000 0.00000 0.00001 0.00001 -0.00493 D13 0.00801 0.00000 -0.00001 -0.00001 -0.00002 0.00799 D14 -3.12379 0.00000 -0.00002 -0.00002 -0.00004 -3.12383 D15 -3.13344 0.00000 0.00000 0.00000 -0.00001 -3.13344 D16 0.01796 0.00000 -0.00001 -0.00002 -0.00003 0.01792 D17 -3.03197 0.00000 -0.00012 -0.00015 -0.00027 -3.03224 D18 0.11320 0.00000 -0.00011 -0.00014 -0.00025 0.11295 D19 0.10947 0.00000 -0.00013 -0.00015 -0.00028 0.10919 D20 -3.02854 0.00000 -0.00012 -0.00014 -0.00026 -3.02881 D21 -0.00317 0.00000 0.00001 0.00000 0.00001 -0.00316 D22 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D23 3.12868 0.00000 0.00002 0.00002 0.00004 3.12871 D24 -0.00813 0.00000 0.00001 0.00001 0.00002 -0.00812 D25 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00202 D26 -3.13935 0.00000 0.00000 -0.00001 -0.00001 -3.13936 D27 3.13478 0.00000 0.00001 0.00001 0.00002 3.13479 D28 -0.00256 0.00000 0.00001 0.00000 0.00001 -0.00255 D29 3.09038 0.00120 -0.00003 0.00000 -0.00003 3.09034 D30 0.08015 -0.00120 0.00001 -0.00001 0.00000 0.08015 D31 -0.05488 0.00120 -0.00004 -0.00001 -0.00005 -0.05493 D32 -3.06510 -0.00120 0.00000 -0.00002 -0.00002 -3.06512 D33 1.44513 -0.00476 0.00000 0.00000 0.00000 1.44513 D34 -1.82196 -0.00242 -0.00003 0.00001 -0.00001 -1.82197 D35 -1.82321 -0.00242 -0.00004 0.00000 -0.00004 -1.82325 D36 1.19288 -0.00008 -0.00007 0.00002 -0.00005 1.19283 D37 3.09140 0.00120 -0.00001 0.00002 0.00001 3.09141 D38 -0.05459 0.00120 -0.00002 0.00002 0.00000 -0.05459 D39 0.07993 -0.00120 0.00002 0.00000 0.00003 0.07996 D40 -3.06605 -0.00120 0.00001 0.00000 0.00001 -3.06604 D41 0.10148 0.00000 -0.00008 0.00007 -0.00001 0.10148 D42 -3.03999 0.00000 -0.00008 0.00007 -0.00001 -3.04000 D43 -3.03582 0.00000 -0.00006 0.00007 0.00001 -3.03581 D44 0.10589 0.00000 -0.00007 0.00007 0.00001 0.10590 D45 -3.13388 0.00000 -0.00001 0.00000 0.00000 -3.13388 D46 0.01703 0.00000 -0.00001 0.00001 0.00000 0.01702 D47 0.00760 0.00000 -0.00001 0.00000 0.00000 0.00759 D48 -3.12468 0.00000 -0.00001 0.00001 0.00000 -3.12469 D49 3.13404 0.00000 0.00001 -0.00001 0.00000 3.13404 D50 -0.00460 0.00000 0.00001 0.00000 0.00001 -0.00459 D51 -0.00744 0.00000 0.00001 -0.00001 0.00000 -0.00744 D52 3.13710 0.00000 0.00000 0.00000 0.00001 3.13711 D53 -0.00306 0.00000 0.00000 0.00000 0.00001 -0.00305 D54 -3.13999 0.00000 0.00000 -0.00001 -0.00001 -3.14000 D55 3.12928 0.00000 0.00001 0.00000 0.00001 3.12929 D56 -0.00765 0.00000 0.00000 -0.00001 -0.00001 -0.00766 D57 -0.00188 0.00000 0.00000 -0.00001 -0.00001 -0.00189 D58 -3.13939 0.00000 0.00000 -0.00001 0.00000 -3.13939 D59 3.13502 0.00000 0.00001 0.00000 0.00001 3.13503 D60 -0.00248 0.00000 0.00001 0.00001 0.00001 -0.00247 D61 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D62 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D63 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D64 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D65 0.00271 0.00000 0.00000 0.00001 0.00000 0.00271 D66 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14133 D67 -3.14010 0.00000 0.00000 0.00001 0.00000 -3.14010 D68 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-6.275284D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.406 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4709 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3439 -DE/DX = 0.0 ! ! R14 R(10,28) 1.09 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4784 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0921 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3439 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0922 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4709 -DE/DX = 0.0 ! ! R20 R(13,25) 1.09 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.406 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0586 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7581 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1833 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2973 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6856 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0168 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8698 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6965 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9076 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8479 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2422 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4407 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5825 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9762 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4243 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3421 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2332 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5073 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.9116 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5808 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2374 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.6255 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7426 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2516 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7136 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.648 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.5239 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5825 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8931 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4527 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8473 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9216 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8788 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1975 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4492 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5691 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9811 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4056 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2446 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3494 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0662 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1889 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7449 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3085 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0159 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6754 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1695 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9896 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.907 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0869 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1217 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8775 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8015 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0457 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4538 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5381 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7249 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2833 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4587 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.9797 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5327 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.0289 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -173.7192 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.4859 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 6.2722 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.5228 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1818 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9077 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.26 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4659 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1154 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8715 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6094 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1466 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.0656 -DE/DX = 0.0012 ! ! D30 D(3,10,11,27) 4.5923 -DE/DX = -0.0012 ! ! D31 D(28,10,11,12) -3.1442 -DE/DX = 0.0012 ! ! D32 D(28,10,11,27) -175.6175 -DE/DX = -0.0012 ! ! D33 D(10,11,12,13) 82.7999 -DE/DX = -0.0048 ! ! D34 D(10,11,12,26) -104.3905 -DE/DX = -0.0024 ! ! D35 D(27,11,12,13) -104.4623 -DE/DX = -0.0024 ! ! D36 D(27,11,12,26) 68.3472 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.124 -DE/DX = 0.0012 ! ! D38 D(11,12,13,25) -3.1276 -DE/DX = 0.0012 ! ! D39 D(26,12,13,14) 4.5798 -DE/DX = -0.0012 ! ! D40 D(26,12,13,25) -175.6718 -DE/DX = -0.0012 ! ! D41 D(12,13,14,15) 5.8145 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -174.1788 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.9396 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.0671 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.558 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.9755 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.4353 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.0312 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.5674 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2636 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4262 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7428 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1755 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9082 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.2945 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4381 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1079 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8737 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6236 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1421 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1182 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8117 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8837 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0462 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1551 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.985 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9147 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01632151 RMS(Int)= 0.00369423 Iteration 2 RMS(Cart)= 0.00012253 RMS(Int)= 0.00369380 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00369380 Iteration 1 RMS(Cart)= 0.00832547 RMS(Int)= 0.00187534 Iteration 2 RMS(Cart)= 0.00423683 RMS(Int)= 0.00209640 Iteration 3 RMS(Cart)= 0.00215264 RMS(Int)= 0.00234806 Iteration 4 RMS(Cart)= 0.00109280 RMS(Int)= 0.00250084 Iteration 5 RMS(Cart)= 0.00055453 RMS(Int)= 0.00258353 Iteration 6 RMS(Cart)= 0.00028133 RMS(Int)= 0.00262666 Iteration 7 RMS(Cart)= 0.00014271 RMS(Int)= 0.00264883 Iteration 8 RMS(Cart)= 0.00007239 RMS(Int)= 0.00266015 Iteration 9 RMS(Cart)= 0.00003672 RMS(Int)= 0.00266591 Iteration 10 RMS(Cart)= 0.00001862 RMS(Int)= 0.00266883 Iteration 11 RMS(Cart)= 0.00000945 RMS(Int)= 0.00267032 Iteration 12 RMS(Cart)= 0.00000479 RMS(Int)= 0.00267107 Iteration 13 RMS(Cart)= 0.00000243 RMS(Int)= 0.00267145 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.00267165 Iteration 15 RMS(Cart)= 0.00000063 RMS(Int)= 0.00267175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430677 0.896666 -0.150756 2 6 0 0.412615 1.031562 1.236637 3 6 0 1.220649 0.227003 2.059315 4 6 0 2.045233 -0.730012 1.438202 5 6 0 2.064625 -0.865936 0.053326 6 6 0 1.258658 -0.052921 -0.749712 7 1 0 1.274923 -0.163343 -1.830588 8 1 0 2.708479 -1.613120 -0.403568 9 1 0 2.670212 -1.379955 2.044003 10 6 0 1.163816 0.424857 3.515785 11 6 0 1.934462 -0.155914 4.451151 12 6 0 1.867917 0.158435 5.894238 13 6 0 1.019304 -0.427071 6.756287 14 6 0 0.941777 -0.228340 8.211636 15 6 0 1.706198 0.728243 8.905973 16 6 0 1.597475 0.865311 10.286591 17 6 0 0.719964 0.053823 11.012349 18 6 0 -0.049748 -0.895572 10.339845 19 6 0 0.060631 -1.031624 8.956821 20 1 0 -0.542401 -1.774151 8.438921 21 1 0 -0.738178 -1.530950 10.890978 22 1 0 0.636217 0.165076 12.089999 23 1 0 2.197189 1.612303 10.800340 24 1 0 2.385832 1.377161 8.360897 25 1 0 0.293512 -1.131628 6.350124 26 1 0 2.662412 0.802574 6.277217 27 1 0 2.764835 -0.794009 4.141269 28 1 0 0.399815 1.124542 3.854584 29 1 0 -0.235183 1.774113 1.697276 30 1 0 -0.203240 1.532880 -0.762942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394053 0.000000 3 C 2.440681 1.406070 0.000000 4 C 2.788847 2.410231 1.407693 0.000000 5 C 2.412094 2.780262 2.435324 1.391666 0.000000 6 C 1.394997 2.416087 2.823197 2.421595 1.398372 7 H 2.158287 3.402828 3.909816 3.405801 2.160184 8 H 3.398724 3.867248 3.415478 2.147532 1.087008 9 H 3.874983 3.400588 2.164205 1.086287 2.143303 10 C 3.768769 2.475259 1.470945 2.535146 3.803449 11 C 4.954478 3.749562 2.525279 3.069156 4.456674 12 C 6.257204 4.957167 3.889767 4.547201 5.933320 13 C 7.057337 5.741272 4.746566 5.424604 6.798160 14 C 8.453193 7.107600 6.175448 6.881039 8.259864 15 C 9.147659 7.783577 6.882131 7.616367 9.002180 16 C 10.502411 9.128702 8.260599 9.002196 10.389185 17 C 11.198616 9.829292 8.968695 9.697165 11.079452 18 C 10.653433 9.316438 8.452293 9.146344 10.501616 19 C 9.316823 7.998866 7.106713 7.781982 9.127742 20 H 9.047800 7.788258 6.914646 7.536321 8.828343 21 H 11.365714 10.054705 9.215513 9.886549 11.213949 22 H 12.264321 10.890191 10.047886 10.781803 12.164902 23 H 11.115719 9.746096 8.903831 9.651899 11.029849 24 H 8.746528 7.400548 6.510795 7.244300 8.611063 25 H 6.811332 5.553497 4.595269 5.230373 6.546534 26 H 6.805023 5.524623 4.494514 5.113295 6.471329 27 H 5.169928 4.159631 2.785948 2.797944 4.148102 28 H 4.011936 2.619629 2.168487 3.462033 4.602517 29 H 2.151397 1.087756 2.155010 3.396772 3.868016 30 H 1.086918 2.151491 3.420221 3.875739 3.400562 6 7 8 9 10 6 C 0.000000 7 H 1.086623 0.000000 8 H 2.157781 2.488639 0.000000 9 H 3.399757 4.294116 2.458950 0.000000 10 C 4.293219 5.379779 4.679815 2.773575 0.000000 11 C 5.245598 6.316272 5.127461 2.798923 1.343913 12 C 6.675174 7.754232 6.596008 4.223107 2.494751 13 C 7.519129 8.594725 7.451413 5.083218 3.353732 14 C 8.968665 10.047959 8.902843 6.507950 4.746260 15 C 9.697565 10.782145 9.651638 7.242959 5.425896 16 C 11.079618 12.165040 11.029799 8.610008 6.798962 17 C 11.774875 12.856756 11.707094 9.289264 7.518853 18 C 11.198226 12.264190 11.115018 8.743787 7.055783 19 C 9.829034 10.890207 9.745057 7.397182 5.739619 20 H 9.520369 10.552733 9.422514 7.167374 5.655447 21 H 11.902840 12.952265 11.809021 9.482030 7.863602 22 H 12.856638 13.939101 12.788490 10.365630 8.594358 23 H 11.707157 12.788426 11.670147 9.265571 7.452693 24 H 9.290794 10.366949 9.266161 6.898240 5.086779 25 H 7.245881 8.296071 7.188621 4.924739 3.348664 26 H 7.216656 8.282187 7.104266 4.762730 3.164486 27 H 5.171023 6.187136 4.618406 2.179636 2.107161 28 H 4.829449 5.894543 5.563865 3.834764 1.089973 29 H 3.399613 4.298835 4.955002 4.302288 2.661703 30 H 2.156870 2.490383 4.301695 4.961882 4.626452 11 12 13 14 15 11 C 0.000000 12 C 1.478426 0.000000 13 C 2.494933 1.343908 0.000000 14 C 3.889976 2.525404 1.470900 0.000000 15 C 4.547447 3.069427 2.535296 1.407656 0.000000 16 C 5.933702 4.457082 3.803627 2.435457 1.391659 17 C 6.675950 5.246313 4.293592 2.823616 2.421636 18 C 6.257867 4.954977 3.768854 2.440818 2.788568 19 C 4.957738 3.749925 2.475256 1.406052 2.409898 20 H 4.965465 4.002491 2.661730 2.154988 3.396515 21 H 7.106694 5.883296 4.626334 3.420222 3.875458 22 H 7.755028 6.317007 5.380138 3.910223 3.405883 23 H 6.596046 5.127571 4.679832 3.415467 2.147385 24 H 4.223762 2.799631 2.774423 2.164534 1.086326 25 H 2.692737 2.085868 1.090019 2.168271 3.462248 26 H 2.187036 1.092158 2.107447 2.786637 2.798254 27 H 1.092113 2.187353 3.165413 4.495710 5.112765 28 H 2.085810 2.692373 3.348305 4.594335 5.232611 29 H 4.002023 4.964668 5.657962 6.916063 7.538442 30 H 5.882904 7.106113 7.866055 9.217158 9.888443 16 17 18 19 20 16 C 0.000000 17 C 1.398307 0.000000 18 C 2.411823 1.395016 0.000000 19 C 2.780025 2.416218 1.394077 0.000000 20 H 3.867779 3.399645 2.151307 1.087757 0.000000 21 H 3.400386 2.156946 1.086917 2.151369 2.471854 22 H 2.160237 1.086610 2.158370 3.402969 4.298850 23 H 1.087011 2.157777 3.398562 3.867014 4.954768 24 H 2.142847 3.399491 3.874739 3.400578 4.302488 25 H 4.602592 4.829440 4.011411 2.618988 2.339799 26 H 4.148868 5.172543 5.171504 4.160988 4.645783 27 H 6.471557 7.218868 6.808416 5.527994 5.510744 28 H 6.547695 7.244483 6.807465 5.549497 5.505118 29 H 8.829546 9.520624 9.047408 7.788495 7.624587 30 H 11.215186 11.903671 11.366302 10.055849 9.783954 21 22 23 24 25 21 H 0.000000 22 H 2.490606 0.000000 23 H 4.301702 2.488839 0.000000 24 H 4.961639 4.293775 2.457999 0.000000 25 H 4.673671 5.894493 5.563952 3.836017 0.000000 26 H 6.188387 6.188724 4.618521 2.179075 3.059107 27 H 7.640207 8.284513 7.103223 4.760554 3.331736 28 H 7.606412 8.294487 7.191105 4.931018 3.365906 29 H 9.782668 10.552584 9.423820 7.171550 5.511065 30 H 12.061802 12.952747 11.810075 9.485356 7.611969 26 27 28 29 30 26 H 0.000000 27 H 2.668677 0.000000 28 H 3.330489 3.058814 0.000000 29 H 5.505978 4.644185 2.340757 0.000000 30 H 7.636043 6.186693 4.674608 2.472223 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4204391 0.1442441 0.1442187 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4083322806 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002196 0.002849 -0.000104 Rot= 1.000000 -0.000148 0.000001 -0.000005 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102242988 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026232 0.000022346 -0.000012131 2 6 0.000010819 -0.000012002 0.000020866 3 6 -0.000104191 -0.000035496 -0.000057066 4 6 0.000003608 0.000001719 0.000016399 5 6 -0.000011918 0.000015217 -0.000015566 6 6 0.000017028 -0.000021648 0.000022127 7 1 -0.000003954 -0.000003671 0.000003125 8 1 -0.000007214 0.000009558 0.000000232 9 1 -0.000039073 -0.000011834 -0.000001636 10 6 -0.003266248 -0.003435871 0.000614275 11 6 0.003992406 0.008888385 -0.002335416 12 6 0.003831376 -0.008861212 0.002692320 13 6 -0.003226999 0.003409664 -0.000905899 14 6 -0.000095819 0.000057578 0.000046792 15 6 0.000019859 -0.000013009 -0.000009870 16 6 0.000003907 -0.000019311 0.000019020 17 6 -0.000003322 -0.000002641 -0.000023047 18 6 0.000014296 -0.000007267 0.000011344 19 6 0.000003496 0.000023354 -0.000019643 20 1 -0.000005942 0.000018451 -0.000000268 21 1 0.000013038 0.000010656 -0.000005853 22 1 -0.000000662 0.000003229 -0.000003034 23 1 -0.000005053 -0.000009927 -0.000000316 24 1 -0.000035866 0.000003152 -0.000003921 25 1 -0.000138234 0.000114514 0.000017724 26 1 -0.000413675 0.000827983 -0.000402630 27 1 -0.000445326 -0.000836913 0.000366528 28 1 -0.000139024 -0.000106309 -0.000042290 29 1 -0.000007356 -0.000021217 0.000000306 30 1 0.000013812 -0.000007478 0.000007532 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888385 RMS 0.001662381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005350714 RMS 0.000641948 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00113 0.00223 0.00976 0.01793 0.01887 Eigenvalues --- 0.02009 0.02045 0.02063 0.02067 0.02098 Eigenvalues --- 0.02108 0.02116 0.02137 0.02143 0.02166 Eigenvalues --- 0.02181 0.02212 0.02284 0.02354 0.02375 Eigenvalues --- 0.02497 0.02582 0.02725 0.02780 0.02842 Eigenvalues --- 0.02996 0.13022 0.13617 0.14977 0.15559 Eigenvalues --- 0.15732 0.15914 0.15973 0.15997 0.16001 Eigenvalues --- 0.16006 0.16044 0.16054 0.16087 0.16162 Eigenvalues --- 0.17609 0.20645 0.21078 0.21636 0.21960 Eigenvalues --- 0.22068 0.22175 0.22508 0.23003 0.23610 Eigenvalues --- 0.25783 0.27168 0.34338 0.34792 0.34934 Eigenvalues --- 0.35029 0.35070 0.35098 0.35120 0.35155 Eigenvalues --- 0.35171 0.35185 0.35196 0.35221 0.35254 Eigenvalues --- 0.35385 0.35519 0.37270 0.39328 0.40974 Eigenvalues --- 0.41471 0.42026 0.42241 0.42976 0.44544 Eigenvalues --- 0.45323 0.45388 0.46333 0.46608 0.47143 Eigenvalues --- 0.47747 0.56433 0.567291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53550043D-04 EMin= 1.12545342D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01793439 RMS(Int)= 0.00018281 Iteration 2 RMS(Cart)= 0.00054822 RMS(Int)= 0.00005320 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005320 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000271 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00001 0.00000 0.00006 0.00006 2.63444 R2 2.63616 0.00000 0.00000 -0.00013 -0.00013 2.63603 R3 2.05398 -0.00002 0.00000 -0.00003 -0.00003 2.05394 R4 2.65709 -0.00004 0.00000 -0.00019 -0.00019 2.65690 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R6 2.66015 -0.00002 0.00000 -0.00015 -0.00015 2.66000 R7 2.77968 0.00002 0.00000 0.00068 0.00068 2.78036 R8 2.62987 -0.00001 0.00000 -0.00003 -0.00003 2.62983 R9 2.05278 -0.00002 0.00000 -0.00006 -0.00006 2.05272 R10 2.64254 -0.00004 0.00000 -0.00005 -0.00005 2.64249 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05342 0.00000 0.00000 -0.00002 -0.00002 2.05340 R13 2.53963 0.00006 0.00000 -0.00112 -0.00112 2.53851 R14 2.05975 0.00002 0.00000 0.00006 0.00006 2.05981 R15 2.79382 0.00044 0.00000 0.00379 0.00379 2.79761 R16 2.06379 0.00005 0.00000 0.00006 0.00006 2.06385 R17 2.53962 0.00005 0.00000 -0.00103 -0.00103 2.53858 R18 2.06388 0.00005 0.00000 0.00004 0.00004 2.06392 R19 2.77960 0.00003 0.00000 0.00061 0.00061 2.78021 R20 2.05984 0.00001 0.00000 0.00007 0.00007 2.05991 R21 2.66008 -0.00002 0.00000 -0.00012 -0.00012 2.65997 R22 2.65705 -0.00004 0.00000 -0.00024 -0.00024 2.65681 R23 2.62985 0.00000 0.00000 -0.00004 -0.00004 2.62982 R24 2.05286 -0.00002 0.00000 -0.00008 -0.00008 2.05278 R25 2.64242 -0.00002 0.00000 -0.00008 -0.00008 2.64234 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63620 -0.00002 0.00000 -0.00010 -0.00010 2.63610 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05339 R29 2.63442 -0.00001 0.00000 0.00005 0.00005 2.63448 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 A1 2.09540 0.00000 0.00000 -0.00001 -0.00001 2.09539 A2 2.09018 0.00000 0.00000 0.00001 0.00001 2.09019 A3 2.09761 -0.00001 0.00000 0.00000 0.00000 2.09761 A4 2.11704 -0.00001 0.00000 0.00005 0.00005 2.11709 A5 2.08889 0.00001 0.00000 -0.00006 -0.00006 2.08883 A6 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 A7 2.05723 0.00001 0.00000 -0.00006 -0.00006 2.05718 A8 2.07164 0.00006 0.00000 -0.00008 -0.00008 2.07156 A9 2.15431 -0.00006 0.00000 0.00013 0.00013 2.15445 A10 2.11022 0.00001 0.00000 0.00007 0.00007 2.11028 A11 2.09176 -0.00001 0.00000 0.00011 0.00011 2.09186 A12 2.08117 0.00000 0.00000 -0.00017 -0.00017 2.08101 A13 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A14 2.08709 0.00001 0.00000 0.00002 0.00002 2.08711 A15 2.09400 0.00000 0.00000 -0.00001 -0.00001 2.09399 A16 2.08436 0.00000 0.00000 -0.00004 -0.00004 2.08432 A17 2.10035 0.00000 0.00000 0.00002 0.00002 2.10036 A18 2.09846 0.00000 0.00000 0.00003 0.00003 2.09849 A19 2.22543 -0.00007 0.00000 0.00025 0.00025 2.22568 A20 2.00557 -0.00003 0.00000 -0.00075 -0.00075 2.00482 A21 2.05218 0.00010 0.00000 0.00050 0.00050 2.05268 A22 2.16720 0.00048 0.00000 0.00118 0.00091 2.16811 A23 2.08404 0.00049 0.00000 0.00438 0.00412 2.08816 A24 2.02130 -0.00056 0.00000 0.00026 -0.00001 2.02129 A25 2.16748 0.00039 0.00000 0.00033 0.00008 2.16756 A26 2.02077 -0.00051 0.00000 0.00065 0.00039 2.02116 A27 2.08446 0.00053 0.00000 0.00467 0.00442 2.08889 A28 2.22570 0.00001 0.00000 0.00079 0.00079 2.22650 A29 2.05222 0.00004 0.00000 0.00007 0.00007 2.05229 A30 2.00525 -0.00006 0.00000 -0.00087 -0.00087 2.00438 A31 2.15464 0.00000 0.00000 0.00038 0.00038 2.15502 A32 2.07171 -0.00001 0.00000 -0.00036 -0.00036 2.07134 A33 2.05684 0.00001 0.00000 -0.00002 -0.00002 2.05682 A34 2.11046 0.00000 0.00000 0.00008 0.00008 2.11054 A35 2.09230 -0.00001 0.00000 0.00011 0.00011 2.09241 A36 2.08039 0.00001 0.00000 -0.00018 -0.00018 2.08021 A37 2.10224 0.00000 0.00000 -0.00006 -0.00006 2.10218 A38 2.08686 0.00001 0.00000 0.00008 0.00008 2.08694 A39 2.09408 0.00000 0.00000 -0.00002 -0.00002 2.09406 A40 2.08404 0.00000 0.00000 -0.00001 -0.00001 2.08403 A41 2.09867 0.00000 0.00000 -0.00002 -0.00002 2.09865 A42 2.10047 0.00000 0.00000 0.00003 0.00003 2.10050 A43 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A44 2.09771 0.00000 0.00000 -0.00005 -0.00005 2.09766 A45 2.08994 0.00000 0.00000 0.00005 0.00005 2.08999 A46 2.11723 0.00000 0.00000 0.00001 0.00001 2.11724 A47 2.07724 0.00000 0.00000 -0.00006 -0.00006 2.07718 A48 2.08871 0.00000 0.00000 0.00005 0.00005 2.08876 D1 0.00295 0.00001 0.00000 0.00004 0.00004 0.00299 D2 3.14140 0.00001 0.00000 0.00033 0.00033 -3.14146 D3 -3.13997 0.00000 0.00000 0.00012 0.00012 -3.13984 D4 -0.00152 0.00000 0.00000 0.00041 0.00041 -0.00111 D5 0.00213 0.00000 0.00000 -0.00008 -0.00008 0.00205 D6 3.13947 -0.00001 0.00000 0.00013 0.00013 3.13959 D7 -3.13814 0.00001 0.00000 -0.00016 -0.00016 -3.13830 D8 -0.00080 0.00000 0.00000 0.00004 0.00004 -0.00075 D9 -0.00790 -0.00002 0.00000 0.00017 0.00017 -0.00773 D10 3.13354 -0.00002 0.00000 0.00081 0.00081 3.13435 D11 3.13681 -0.00001 0.00000 -0.00012 -0.00012 3.13669 D12 -0.00493 -0.00002 0.00000 0.00052 0.00052 -0.00441 D13 0.00799 0.00001 0.00000 -0.00034 -0.00034 0.00765 D14 -3.12383 0.00002 0.00000 -0.00109 -0.00109 -3.12492 D15 -3.13344 0.00001 0.00000 -0.00102 -0.00102 -3.13446 D16 0.01792 0.00002 0.00000 -0.00176 -0.00176 0.01616 D17 -3.03224 -0.00004 0.00000 -0.00808 -0.00808 -3.04032 D18 0.11295 0.00008 0.00000 -0.00736 -0.00736 0.10559 D19 0.10919 -0.00005 0.00000 -0.00740 -0.00740 0.10179 D20 -3.02881 0.00008 0.00000 -0.00668 -0.00668 -3.03549 D21 -0.00316 0.00000 0.00000 0.00031 0.00031 -0.00285 D22 -3.13999 0.00000 0.00000 -0.00026 -0.00026 -3.14026 D23 3.12871 -0.00001 0.00000 0.00105 0.00105 3.12977 D24 -0.00812 -0.00001 0.00000 0.00048 0.00048 -0.00764 D25 -0.00202 0.00000 0.00000 -0.00009 -0.00009 -0.00211 D26 -3.13936 0.00000 0.00000 -0.00030 -0.00030 -3.13966 D27 3.13479 0.00000 0.00000 0.00049 0.00049 3.13528 D28 -0.00255 0.00000 0.00000 0.00028 0.00028 -0.00227 D29 3.07453 0.00161 0.00000 0.01869 0.01873 3.09326 D30 0.09596 -0.00150 0.00000 -0.02555 -0.02558 0.07038 D31 -0.07074 0.00148 0.00000 0.01795 0.01799 -0.05275 D32 -3.04931 -0.00163 0.00000 -0.02628 -0.02632 -3.07563 D33 1.50796 -0.00535 0.00000 0.00000 0.00000 1.50797 D34 -1.79005 -0.00228 0.00000 0.04237 0.04236 -1.74770 D35 -1.79134 -0.00226 0.00000 0.04314 0.04312 -1.74822 D36 1.19382 0.00081 0.00000 0.08551 0.08548 1.27930 D37 3.07559 0.00157 0.00000 0.01701 0.01704 3.09264 D38 -0.07040 0.00145 0.00000 0.01585 0.01589 -0.05451 D39 0.09577 -0.00152 0.00000 -0.02646 -0.02650 0.06927 D40 -3.05023 -0.00163 0.00000 -0.02762 -0.02765 -3.07788 D41 0.10148 -0.00005 0.00000 -0.01701 -0.01701 0.08446 D42 -3.04000 -0.00004 0.00000 -0.01694 -0.01694 -3.05694 D43 -3.03581 0.00006 0.00000 -0.01589 -0.01589 -3.05170 D44 0.10590 0.00007 0.00000 -0.01582 -0.01582 0.09008 D45 -3.13388 0.00002 0.00000 -0.00101 -0.00101 -3.13490 D46 0.01702 0.00003 0.00000 -0.00233 -0.00233 0.01469 D47 0.00759 0.00001 0.00000 -0.00108 -0.00108 0.00651 D48 -3.12469 0.00002 0.00000 -0.00240 -0.00240 -3.12709 D49 3.13404 -0.00002 0.00000 0.00074 0.00074 3.13478 D50 -0.00459 -0.00001 0.00000 0.00045 0.00045 -0.00415 D51 -0.00744 -0.00001 0.00000 0.00081 0.00081 -0.00663 D52 3.13711 -0.00001 0.00000 0.00051 0.00051 3.13763 D53 -0.00305 0.00000 0.00000 0.00080 0.00080 -0.00225 D54 -3.14000 0.00000 0.00000 -0.00027 -0.00027 -3.14027 D55 3.12929 -0.00001 0.00000 0.00211 0.00211 3.13140 D56 -0.00766 -0.00001 0.00000 0.00104 0.00104 -0.00662 D57 -0.00189 0.00000 0.00000 -0.00021 -0.00021 -0.00210 D58 -3.13939 0.00000 0.00000 -0.00072 -0.00072 -3.14011 D59 3.13503 0.00000 0.00000 0.00087 0.00087 3.13590 D60 -0.00247 0.00000 0.00000 0.00036 0.00036 -0.00211 D61 0.00206 0.00000 0.00000 -0.00006 -0.00006 0.00200 D62 -3.13831 0.00000 0.00000 -0.00033 -0.00033 -3.13864 D63 3.13956 0.00000 0.00000 0.00044 0.00044 3.14000 D64 -0.00081 0.00000 0.00000 0.00017 0.00017 -0.00064 D65 0.00271 0.00001 0.00000 -0.00025 -0.00025 0.00246 D66 3.14133 0.00000 0.00000 0.00005 0.00005 3.14137 D67 -3.14010 0.00001 0.00000 0.00002 0.00002 -3.14008 D68 -0.00148 0.00000 0.00000 0.00032 0.00032 -0.00117 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.071423 0.001800 NO RMS Displacement 0.018322 0.001200 NO Predicted change in Energy=-7.833318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418484 0.892621 -0.143655 2 6 0 0.413818 1.034417 1.243194 3 6 0 1.228602 0.233021 2.062122 4 6 0 2.046173 -0.727897 1.437956 5 6 0 2.052093 -0.870908 0.053688 6 6 0 1.239494 -0.060953 -0.745705 7 1 0 1.245421 -0.176691 -1.826120 8 1 0 2.690971 -1.620876 -0.405581 9 1 0 2.676899 -1.374961 2.040813 10 6 0 1.184991 0.437648 3.518474 11 6 0 1.957398 -0.145421 4.450103 12 6 0 1.889812 0.159093 5.897303 13 6 0 1.044247 -0.435588 6.755202 14 6 0 0.952335 -0.233193 8.209535 15 6 0 1.711028 0.723610 8.909702 16 6 0 1.587431 0.864677 10.288644 17 6 0 0.700984 0.056347 11.006945 18 6 0 -0.062722 -0.893691 10.328637 19 6 0 0.062384 -1.033468 8.947211 20 1 0 -0.536065 -1.776452 8.424690 21 1 0 -0.757727 -1.526835 10.874001 22 1 0 0.606091 0.170234 12.083393 23 1 0 2.183189 1.611607 10.807030 24 1 0 2.398919 1.368845 8.370732 25 1 0 0.331308 -1.151778 6.346535 26 1 0 2.657508 0.836899 6.276872 27 1 0 2.765755 -0.811897 4.141646 28 1 0 0.429104 1.145060 3.859520 29 1 0 -0.228872 1.779877 1.706243 30 1 0 -0.220373 1.526655 -0.752929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394086 0.000000 3 C 2.440658 1.405969 0.000000 4 C 2.788717 2.410034 1.407612 0.000000 5 C 2.411983 2.780132 2.435284 1.391649 0.000000 6 C 1.394928 2.416049 2.823195 2.421554 1.398347 7 H 2.158227 3.402798 3.909805 3.405764 2.160170 8 H 3.398599 3.867100 3.415409 2.147511 1.086989 9 H 3.874825 3.400417 2.164169 1.086252 2.143156 10 C 3.769047 2.475427 1.471304 2.535485 3.803805 11 C 4.954634 3.749523 2.525236 3.069232 4.456878 12 C 6.260674 4.960391 3.892464 4.549393 5.935914 13 C 7.053364 5.739390 4.744052 5.418709 6.790844 14 C 8.445604 7.101179 6.171253 6.877172 8.254332 15 C 9.146720 7.781690 6.882061 7.618804 9.004876 16 C 10.497623 9.122848 8.258536 9.004523 10.391463 17 C 11.185484 9.816819 8.962112 9.694851 11.075159 18 C 10.634442 9.299998 8.442290 9.138880 10.490355 19 C 9.299487 7.984455 7.097077 7.772882 9.114830 20 H 9.025057 7.770274 6.901761 7.522093 8.808647 21 H 11.341339 10.034190 9.202815 9.876188 11.198415 22 H 12.249805 10.876290 10.040783 10.779880 12.160950 23 H 11.115243 9.743243 8.904221 9.657722 11.036958 24 H 8.754638 7.406367 6.516003 7.251493 8.620325 25 H 6.805125 5.552508 4.591187 5.216760 6.529924 26 H 6.799962 5.514623 4.491164 5.122248 6.481601 27 H 5.174830 4.164314 2.789106 2.799070 4.150205 28 H 4.011140 2.618709 2.168329 3.462203 4.602454 29 H 2.151375 1.087739 2.154911 3.396577 3.867868 30 H 1.086900 2.151512 3.420165 3.875592 3.400447 6 7 8 9 10 6 C 0.000000 7 H 1.086613 0.000000 8 H 2.157738 2.488618 0.000000 9 H 3.399623 4.293967 2.458763 0.000000 10 C 4.293576 5.380126 4.680139 2.773955 0.000000 11 C 5.245850 6.316555 5.127646 2.798951 1.343322 12 C 6.678389 7.757529 6.598218 4.224374 2.496636 13 C 7.512795 8.587584 7.442676 5.076755 3.355408 14 C 8.961498 10.040093 8.897681 6.506219 4.744492 15 C 9.698699 10.783562 9.655640 7.246967 5.424373 16 C 11.078570 12.164249 11.034592 8.615663 6.795552 17 C 11.765566 12.846723 11.705506 9.292170 7.513778 18 C 11.181693 12.245956 11.105631 8.742149 7.050360 19 C 9.812441 10.871904 9.732894 7.392607 5.735470 20 H 9.496931 10.526730 9.402747 7.158088 5.651127 21 H 11.880878 12.927821 11.795394 9.478656 7.857297 22 H 12.846805 13.928519 12.787856 10.369633 8.588625 23 H 11.711264 12.793510 11.680301 9.274152 7.449673 24 H 9.300431 10.377622 9.276173 6.904609 5.087746 25 H 7.232881 8.281225 7.167923 4.908243 3.354546 26 H 7.220352 8.287330 7.120179 4.778796 3.152216 27 H 5.174900 6.191053 4.619232 2.176795 2.109152 28 H 4.829005 5.894056 5.563949 3.835464 1.090004 29 H 3.399530 4.298754 4.954837 4.302144 2.661722 30 H 2.156794 2.490317 4.301573 4.961709 4.626647 11 12 13 14 15 11 C 0.000000 12 C 1.480434 0.000000 13 C 2.496303 1.343361 0.000000 14 C 3.892452 2.525701 1.471222 0.000000 15 C 4.550158 3.070047 2.535785 1.407594 0.000000 16 C 5.936813 4.457933 3.804071 2.435439 1.391639 17 C 6.679182 5.247125 4.293850 2.823565 2.421541 18 C 6.260827 4.955549 3.768909 2.440736 2.788410 19 C 4.960211 3.750151 2.475160 1.405923 2.409721 20 H 4.967391 4.002362 2.661295 2.154826 3.396317 21 H 7.109618 5.883820 4.626276 3.420117 3.875270 22 H 7.758401 6.317893 5.380392 3.910168 3.405793 23 H 6.599140 5.128478 4.680332 3.415446 2.147401 24 H 4.226024 2.800097 2.775077 2.164512 1.086283 25 H 2.693210 2.085456 1.090055 2.168004 3.462735 26 H 2.189108 1.092178 2.109653 2.790681 2.800081 27 H 1.092143 2.189162 3.152123 4.491226 5.119042 28 H 2.085621 2.694134 3.355865 4.593036 5.227359 29 H 4.001914 4.967971 5.658719 6.909450 7.534502 30 H 5.883032 7.109760 7.862677 9.208586 9.886436 16 17 18 19 20 16 C 0.000000 17 C 1.398264 0.000000 18 C 2.411735 1.394963 0.000000 19 C 2.779959 2.416198 1.394104 0.000000 20 H 3.867703 3.399630 2.151356 1.087747 0.000000 21 H 3.400255 2.156844 1.086887 2.151397 2.471955 22 H 2.160186 1.086607 2.158336 3.402962 4.298861 23 H 1.086994 2.157715 3.398455 3.866932 4.954677 24 H 2.142682 3.399302 3.874550 3.400416 4.302317 25 H 4.602626 4.828629 4.009864 2.617219 2.336939 26 H 4.152127 5.177919 5.177972 4.166972 4.652058 27 H 6.479579 7.221459 6.803369 5.518221 5.493346 28 H 6.538653 7.234978 6.800579 5.546627 5.505231 29 H 8.820099 9.504643 9.028911 7.773760 7.607849 30 H 11.208154 11.887192 11.343898 10.036278 9.759040 21 22 23 24 25 21 H 0.000000 22 H 2.490516 0.000000 23 H 4.301545 2.488754 0.000000 24 H 4.961424 4.293571 2.457849 0.000000 25 H 4.671682 5.893621 5.564331 3.837438 0.000000 26 H 6.195536 6.194227 4.620334 2.175796 3.061192 27 H 7.632212 8.288551 7.116186 4.772355 3.302058 28 H 7.599377 8.283339 7.180695 4.927605 3.386779 29 H 9.760215 10.534388 9.416510 7.175628 5.517310 30 H 12.033205 12.934221 11.807496 9.493513 7.607939 26 27 28 29 30 26 H 0.000000 27 H 2.699895 0.000000 28 H 3.302172 3.060917 0.000000 29 H 5.487352 4.649330 2.339342 0.000000 30 H 7.627323 6.192144 4.673555 2.472190 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4027005 0.1444342 0.1444219 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4556820649 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002264 0.001300 0.000257 Rot= 1.000000 -0.000057 -0.000026 0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102323764 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002981 0.000019639 0.000001810 2 6 0.000004076 0.000007106 0.000017809 3 6 -0.000022445 0.000004104 0.000013523 4 6 0.000017274 -0.000007162 0.000006358 5 6 -0.000003430 0.000018627 -0.000014280 6 6 0.000011984 -0.000027927 0.000002425 7 1 0.000000434 -0.000002320 -0.000004465 8 1 -0.000002538 -0.000004499 -0.000001070 9 1 -0.000006424 -0.000005129 0.000003231 10 6 -0.002792319 -0.002823287 0.000418215 11 6 0.002844224 0.005807500 -0.001026115 12 6 0.002799725 -0.005768698 0.001288266 13 6 -0.002787437 0.002792531 -0.000693967 14 6 0.000010076 0.000016977 -0.000028540 15 6 0.000008230 0.000012799 -0.000018891 16 6 0.000026248 -0.000032313 -0.000003532 17 6 -0.000028637 0.000002793 0.000006228 18 6 -0.000001477 -0.000004944 0.000014415 19 6 -0.000007742 -0.000004497 0.000007341 20 1 -0.000006468 0.000003218 0.000008896 21 1 -0.000003775 -0.000003173 -0.000002342 22 1 -0.000004608 0.000001526 -0.000000050 23 1 0.000003311 0.000001275 -0.000003671 24 1 0.000002265 0.000002163 -0.000004159 25 1 0.000012167 -0.000017459 0.000014322 26 1 -0.000037905 0.000019993 -0.000042070 27 1 -0.000033962 -0.000033294 0.000043613 28 1 0.000004055 0.000022862 -0.000011083 29 1 -0.000003568 0.000002923 0.000002908 30 1 0.000001647 -0.000001335 0.000004873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807500 RMS 0.001143366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117615 RMS 0.000484603 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.08D-05 DEPred=-7.83D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 9.4145D-01 3.8395D-01 Trust test= 1.03D+00 RLast= 1.28D-01 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00223 0.00935 0.01793 0.01887 Eigenvalues --- 0.02009 0.02038 0.02063 0.02065 0.02097 Eigenvalues --- 0.02108 0.02115 0.02137 0.02143 0.02166 Eigenvalues --- 0.02181 0.02211 0.02284 0.02354 0.02373 Eigenvalues --- 0.02495 0.02586 0.02725 0.02780 0.02839 Eigenvalues --- 0.02998 0.13117 0.13641 0.14977 0.15562 Eigenvalues --- 0.15738 0.15924 0.15977 0.15998 0.16001 Eigenvalues --- 0.16007 0.16047 0.16066 0.16089 0.16169 Eigenvalues --- 0.17615 0.20639 0.21081 0.21636 0.21960 Eigenvalues --- 0.22068 0.22175 0.22505 0.23003 0.23611 Eigenvalues --- 0.25784 0.27167 0.34370 0.34792 0.34942 Eigenvalues --- 0.35029 0.35070 0.35099 0.35125 0.35155 Eigenvalues --- 0.35171 0.35185 0.35196 0.35222 0.35254 Eigenvalues --- 0.35386 0.35522 0.37277 0.39331 0.40974 Eigenvalues --- 0.41472 0.42026 0.42239 0.42975 0.44544 Eigenvalues --- 0.45323 0.45388 0.46333 0.46611 0.47143 Eigenvalues --- 0.47747 0.56430 0.567131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.92922864D-07 EMin= 1.11913995D-03 Quartic linear search produced a step of 0.06429. Iteration 1 RMS(Cart)= 0.00603592 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 0.00001 0.00000 0.00001 0.00002 2.63446 R2 2.63603 0.00003 -0.00001 0.00004 0.00003 2.63607 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.65690 -0.00001 -0.00001 0.00001 0.00000 2.65689 R5 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 R6 2.66000 0.00001 -0.00001 0.00003 0.00002 2.66002 R7 2.78036 -0.00003 0.00004 -0.00011 -0.00006 2.78030 R8 2.62983 0.00000 0.00000 0.00002 0.00001 2.62985 R9 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R10 2.64249 -0.00001 0.00000 -0.00002 -0.00003 2.64247 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.05340 0.00000 0.00000 0.00001 0.00001 2.05341 R13 2.53851 0.00009 -0.00007 0.00018 0.00011 2.53862 R14 2.05981 0.00001 0.00000 0.00002 0.00002 2.05983 R15 2.79761 -0.00008 0.00024 -0.00030 -0.00005 2.79756 R16 2.06385 -0.00002 0.00000 -0.00007 -0.00007 2.06378 R17 2.53858 0.00007 -0.00007 0.00014 0.00008 2.53866 R18 2.06392 -0.00003 0.00000 -0.00010 -0.00010 2.06381 R19 2.78021 -0.00002 0.00004 -0.00007 -0.00003 2.78018 R20 2.05991 0.00000 0.00000 -0.00002 -0.00001 2.05989 R21 2.65997 -0.00001 -0.00001 0.00004 0.00003 2.66000 R22 2.65681 0.00003 -0.00002 0.00005 0.00004 2.65684 R23 2.62982 0.00001 0.00000 -0.00003 -0.00003 2.62978 R24 2.05278 0.00001 -0.00001 0.00001 0.00000 2.05278 R25 2.64234 0.00002 -0.00001 0.00008 0.00007 2.64241 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63610 -0.00001 -0.00001 -0.00004 -0.00004 2.63605 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63448 0.00000 0.00000 0.00003 0.00004 2.63451 R30 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09539 0.00000 0.00000 0.00000 0.00000 2.09539 A2 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09017 A3 2.09761 0.00000 0.00000 0.00001 0.00001 2.09762 A4 2.11709 -0.00001 0.00000 0.00000 0.00000 2.11710 A5 2.08883 0.00001 0.00000 0.00000 0.00000 2.08883 A6 2.07726 0.00001 0.00000 0.00000 0.00000 2.07726 A7 2.05718 0.00001 0.00000 0.00001 0.00000 2.05718 A8 2.07156 0.00000 -0.00001 -0.00012 -0.00013 2.07143 A9 2.15445 -0.00001 0.00001 0.00012 0.00012 2.15457 A10 2.11028 0.00000 0.00000 -0.00002 -0.00001 2.11027 A11 2.09186 0.00000 0.00001 0.00006 0.00006 2.09193 A12 2.08101 0.00000 -0.00001 -0.00004 -0.00005 2.08096 A13 2.10208 0.00000 0.00000 0.00003 0.00003 2.10211 A14 2.08711 0.00000 0.00000 -0.00003 -0.00003 2.08708 A15 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A16 2.08432 0.00000 0.00000 -0.00001 -0.00002 2.08431 A17 2.10036 0.00000 0.00000 0.00002 0.00002 2.10038 A18 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A19 2.22568 -0.00002 0.00002 0.00016 0.00017 2.22585 A20 2.00482 0.00000 -0.00005 -0.00012 -0.00017 2.00465 A21 2.05268 0.00002 0.00003 -0.00004 -0.00001 2.05267 A22 2.16811 0.00005 0.00006 -0.00033 -0.00029 2.16783 A23 2.08816 0.00024 0.00026 0.00029 0.00054 2.08870 A24 2.02129 -0.00009 0.00000 0.00009 0.00007 2.02135 A25 2.16756 0.00006 0.00000 -0.00018 -0.00020 2.16736 A26 2.02116 -0.00009 0.00003 0.00005 0.00006 2.02122 A27 2.08889 0.00023 0.00028 0.00017 0.00044 2.08932 A28 2.22650 -0.00003 0.00005 0.00000 0.00005 2.22655 A29 2.05229 0.00003 0.00000 0.00004 0.00004 2.05234 A30 2.00438 0.00000 -0.00006 -0.00004 -0.00010 2.00428 A31 2.15502 -0.00002 0.00002 0.00004 0.00006 2.15508 A32 2.07134 0.00002 -0.00002 0.00000 -0.00002 2.07132 A33 2.05682 0.00000 0.00000 -0.00004 -0.00004 2.05678 A34 2.11054 -0.00001 0.00000 -0.00004 -0.00004 2.11050 A35 2.09241 0.00001 0.00001 0.00008 0.00009 2.09250 A36 2.08021 0.00001 -0.00001 -0.00004 -0.00005 2.08016 A37 2.10218 0.00001 0.00000 0.00008 0.00008 2.10226 A38 2.08694 -0.00001 0.00001 -0.00006 -0.00005 2.08688 A39 2.09406 0.00000 0.00000 -0.00002 -0.00003 2.09404 A40 2.08403 0.00000 0.00000 -0.00003 -0.00003 2.08400 A41 2.09865 0.00000 0.00000 0.00001 0.00001 2.09866 A42 2.10050 0.00000 0.00000 0.00002 0.00002 2.10052 A43 2.09554 -0.00001 0.00000 -0.00004 -0.00004 2.09550 A44 2.09766 0.00001 0.00000 0.00006 0.00006 2.09772 A45 2.08999 0.00000 0.00000 -0.00003 -0.00002 2.08997 A46 2.11724 0.00001 0.00000 0.00007 0.00007 2.11731 A47 2.07718 0.00001 0.00000 0.00003 0.00003 2.07721 A48 2.08876 -0.00001 0.00000 -0.00011 -0.00010 2.08866 D1 0.00299 0.00000 0.00000 -0.00022 -0.00022 0.00277 D2 -3.14146 0.00000 0.00002 0.00008 0.00010 -3.14136 D3 -3.13984 0.00000 0.00001 -0.00029 -0.00028 -3.14013 D4 -0.00111 0.00000 0.00003 0.00001 0.00003 -0.00107 D5 0.00205 0.00000 -0.00001 -0.00014 -0.00015 0.00190 D6 3.13959 0.00000 0.00001 0.00003 0.00004 3.13964 D7 -3.13830 0.00000 -0.00001 -0.00008 -0.00009 -3.13839 D8 -0.00075 0.00000 0.00000 0.00010 0.00010 -0.00065 D9 -0.00773 0.00000 0.00001 0.00053 0.00054 -0.00719 D10 3.13435 0.00000 0.00005 0.00046 0.00051 3.13486 D11 3.13669 0.00000 -0.00001 0.00024 0.00023 3.13692 D12 -0.00441 0.00000 0.00003 0.00017 0.00020 -0.00421 D13 0.00765 0.00000 -0.00002 -0.00049 -0.00051 0.00714 D14 -3.12492 0.00000 -0.00007 -0.00068 -0.00075 -3.12567 D15 -3.13446 0.00000 -0.00007 -0.00041 -0.00048 -3.13494 D16 0.01616 0.00000 -0.00011 -0.00061 -0.00072 0.01544 D17 -3.04032 -0.00001 -0.00052 -0.00540 -0.00592 -3.04624 D18 0.10559 -0.00001 -0.00047 -0.00527 -0.00575 0.09984 D19 0.10179 -0.00001 -0.00048 -0.00547 -0.00595 0.09584 D20 -3.03549 0.00000 -0.00043 -0.00535 -0.00578 -3.04127 D21 -0.00285 0.00000 0.00002 0.00013 0.00015 -0.00270 D22 -3.14026 0.00000 -0.00002 0.00008 0.00006 -3.14019 D23 3.12977 -0.00001 0.00007 0.00033 0.00040 3.13016 D24 -0.00764 0.00000 0.00003 0.00028 0.00031 -0.00733 D25 -0.00211 0.00000 -0.00001 0.00019 0.00018 -0.00193 D26 -3.13966 0.00000 -0.00002 0.00001 -0.00001 -3.13967 D27 3.13528 0.00000 0.00003 0.00024 0.00027 3.13555 D28 -0.00227 0.00000 0.00002 0.00006 0.00008 -0.00219 D29 3.09326 0.00107 0.00120 0.00053 0.00174 3.09500 D30 0.07038 -0.00104 -0.00164 0.00002 -0.00162 0.06876 D31 -0.05275 0.00107 0.00116 0.00041 0.00157 -0.05118 D32 -3.07563 -0.00104 -0.00169 -0.00010 -0.00180 -3.07743 D33 1.50797 -0.00412 0.00000 0.00000 0.00000 1.50797 D34 -1.74770 -0.00207 0.00272 0.00037 0.00309 -1.74460 D35 -1.74822 -0.00206 0.00277 0.00051 0.00328 -1.74494 D36 1.27930 -0.00001 0.00550 0.00088 0.00637 1.28568 D37 3.09264 0.00105 0.00110 0.00027 0.00137 3.09401 D38 -0.05451 0.00106 0.00102 0.00047 0.00150 -0.05302 D39 0.06927 -0.00105 -0.00170 -0.00010 -0.00181 0.06746 D40 -3.07788 -0.00104 -0.00178 0.00009 -0.00169 -3.07957 D41 0.08446 -0.00001 -0.00109 -0.00500 -0.00610 0.07837 D42 -3.05694 0.00000 -0.00109 -0.00491 -0.00600 -3.06294 D43 -3.05170 -0.00001 -0.00102 -0.00520 -0.00622 -3.05792 D44 0.09008 -0.00001 -0.00102 -0.00510 -0.00612 0.08396 D45 -3.13490 0.00000 -0.00007 -0.00019 -0.00026 -3.13515 D46 0.01469 0.00000 -0.00015 -0.00058 -0.00073 0.01396 D47 0.00651 0.00000 -0.00007 -0.00028 -0.00035 0.00616 D48 -3.12709 0.00000 -0.00015 -0.00068 -0.00083 -3.12792 D49 3.13478 0.00000 0.00005 0.00038 0.00043 3.13521 D50 -0.00415 0.00000 0.00003 0.00014 0.00017 -0.00397 D51 -0.00663 0.00000 0.00005 0.00046 0.00052 -0.00611 D52 3.13763 0.00000 0.00003 0.00023 0.00026 3.13789 D53 -0.00225 -0.00001 0.00005 -0.00022 -0.00017 -0.00242 D54 -3.14027 0.00000 -0.00002 -0.00003 -0.00004 -3.14031 D55 3.13140 -0.00001 0.00014 0.00017 0.00030 3.13171 D56 -0.00662 0.00000 0.00007 0.00036 0.00043 -0.00619 D57 -0.00210 0.00001 -0.00001 0.00055 0.00054 -0.00156 D58 -3.14011 0.00001 -0.00005 0.00028 0.00024 -3.13987 D59 3.13590 0.00000 0.00006 0.00036 0.00041 3.13631 D60 -0.00211 0.00000 0.00002 0.00009 0.00011 -0.00200 D61 0.00200 -0.00001 0.00000 -0.00037 -0.00038 0.00162 D62 -3.13864 0.00000 -0.00002 -0.00031 -0.00033 -3.13897 D63 3.14000 0.00000 0.00003 -0.00010 -0.00007 3.13993 D64 -0.00064 0.00000 0.00001 -0.00004 -0.00003 -0.00066 D65 0.00246 0.00000 -0.00002 -0.00014 -0.00016 0.00230 D66 3.14137 0.00000 0.00000 0.00010 0.00010 3.14147 D67 -3.14008 0.00000 0.00000 -0.00021 -0.00020 -3.14028 D68 -0.00117 0.00000 0.00002 0.00003 0.00005 -0.00111 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020084 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-5.541226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412204 0.888100 -0.141795 2 6 0 0.409893 1.030779 1.244978 3 6 0 1.230028 0.233585 2.062662 4 6 0 2.051058 -0.723614 1.437302 5 6 0 2.054652 -0.867463 0.053105 6 6 0 1.236390 -0.062005 -0.745031 7 1 0 1.240550 -0.178408 -1.825390 8 1 0 2.696251 -1.614547 -0.407077 9 1 0 2.686543 -1.366987 2.039108 10 6 0 1.188025 0.438649 3.518967 11 6 0 1.960626 -0.144890 4.450224 12 6 0 1.892783 0.159002 5.897514 13 6 0 1.047094 -0.436368 6.754879 14 6 0 0.953613 -0.233676 8.209053 15 6 0 1.715725 0.719305 8.910748 16 6 0 1.590072 0.860938 10.289430 17 6 0 0.697993 0.057209 11.005997 18 6 0 -0.068801 -0.889264 10.326238 19 6 0 0.058508 -1.029756 8.945066 20 1 0 -0.542478 -1.769912 8.421450 21 1 0 -0.767964 -1.519045 10.870184 22 1 0 0.601401 0.171734 12.082225 23 1 0 2.188587 1.604837 10.809003 24 1 0 2.408271 1.360820 8.373299 25 1 0 0.335378 -1.153567 6.345869 26 1 0 2.658418 0.839137 6.276927 27 1 0 2.767177 -0.813592 4.141985 28 1 0 0.433043 1.146864 3.860384 29 1 0 -0.235360 1.773451 1.708956 30 1 0 -0.231002 1.518683 -0.750062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394095 0.000000 3 C 2.440667 1.405968 0.000000 4 C 2.788729 2.410043 1.407621 0.000000 5 C 2.411975 2.780129 2.435289 1.391656 0.000000 6 C 1.394946 2.416073 2.823217 2.421567 1.398333 7 H 2.158260 3.402835 3.909833 3.405779 2.160162 8 H 3.398600 3.867101 3.415408 2.147503 1.086992 9 H 3.874838 3.400450 2.164214 1.086251 2.143133 10 C 3.768962 2.475304 1.471271 2.535549 3.803836 11 C 4.954928 3.749743 2.525365 3.069332 4.457085 12 C 6.260747 4.960348 3.892416 4.549457 5.936072 13 C 7.051340 5.737381 4.743332 5.419139 6.790787 14 C 8.443232 7.098789 6.170321 6.877575 8.254299 15 C 9.147469 7.782432 6.882449 7.618849 9.005029 16 C 10.497550 9.122707 8.258506 9.004637 10.391610 17 C 11.182366 9.813681 8.960882 9.695380 11.075260 18 C 10.628739 9.294352 8.440049 9.139716 10.490318 19 C 9.293778 7.978761 7.094785 7.773706 9.114708 20 H 9.016962 7.762256 6.898548 7.523263 8.808445 21 H 11.333615 10.026641 9.199790 9.877189 11.198255 22 H 12.246454 10.872927 10.039454 10.780424 12.161069 23 H 11.117069 9.744940 8.904922 9.657607 11.037189 24 H 8.758686 7.410493 6.517903 7.251243 8.620668 25 H 6.801771 5.549415 4.590256 5.217513 6.529674 26 H 6.800578 5.514808 4.490771 5.121821 6.481742 27 H 5.176139 4.165470 2.789801 2.799326 4.150847 28 H 4.010589 2.618083 2.168194 3.462367 4.602445 29 H 2.151387 1.087745 2.154915 3.396592 3.867871 30 H 1.086893 2.151507 3.420160 3.875597 3.400438 6 7 8 9 10 6 C 0.000000 7 H 1.086620 0.000000 8 H 2.157729 2.488608 0.000000 9 H 3.399610 4.293944 2.458699 0.000000 10 C 4.293561 5.380117 4.680190 2.774142 0.000000 11 C 5.246147 6.316879 5.127807 2.798921 1.343380 12 C 6.678555 7.757738 6.598402 4.224453 2.496473 13 C 7.511632 8.586324 7.443214 5.078616 3.355092 14 C 8.960192 10.038696 8.898387 6.508123 4.743825 15 C 9.699189 10.784078 9.655577 7.246692 5.424808 16 C 11.078639 12.164344 11.034805 8.615899 6.795524 17 C 11.763959 12.845013 11.706668 9.294503 7.512740 18 C 11.178589 12.242620 11.107456 8.746237 7.048539 19 C 9.809277 10.868520 9.734590 7.396793 5.733636 20 H 9.492401 10.521872 9.405126 7.164023 5.648604 21 H 11.876599 12.923197 11.797734 9.483915 7.854862 22 H 12.845090 13.926695 12.789130 10.372063 8.587477 23 H 11.712418 12.794788 11.680009 9.273120 7.450218 24 H 9.302778 10.380079 9.275276 6.902199 5.089592 25 H 7.230780 8.278873 7.168577 4.911386 3.354629 26 H 7.220949 8.288141 7.120246 4.777749 3.150999 27 H 5.176013 6.192221 4.619580 2.175969 2.109498 28 H 4.828724 5.893762 5.564056 3.835982 1.090014 29 H 3.399559 4.298798 4.954843 4.302194 2.661552 30 H 2.156811 2.490363 4.301578 4.961716 4.626523 11 12 13 14 15 11 C 0.000000 12 C 1.480406 0.000000 13 C 2.496184 1.343402 0.000000 14 C 3.892397 2.525757 1.471206 0.000000 15 C 4.550064 3.069995 2.535827 1.407609 0.000000 16 C 5.936778 4.457945 3.804061 2.435411 1.391622 17 C 6.679315 5.247331 4.293891 2.823624 2.421615 18 C 6.261006 4.955831 3.768944 2.440819 2.788482 19 C 4.960307 3.750371 2.475143 1.405942 2.409722 20 H 4.967581 4.002681 2.661304 2.154860 3.396335 21 H 7.109810 5.884120 4.626269 3.420179 3.875346 22 H 7.758555 6.318107 5.380432 3.910226 3.405850 23 H 6.599059 5.128417 4.680326 3.415411 2.147356 24 H 4.225881 2.799929 2.775242 2.164583 1.086284 25 H 2.693015 2.085514 1.090047 2.167918 3.462891 26 H 2.189079 1.092124 2.109908 2.791128 2.800008 27 H 1.092107 2.189152 3.150904 4.490697 5.118245 28 H 2.085677 2.693810 3.355858 4.592146 5.228218 29 H 4.002116 4.967843 5.655910 6.906046 7.535501 30 H 5.883339 7.109815 7.860018 9.205423 9.887366 16 17 18 19 20 16 C 0.000000 17 C 1.398304 0.000000 18 C 2.411725 1.394940 0.000000 19 C 2.779879 2.416169 1.394123 0.000000 20 H 3.867620 3.399562 2.151308 1.087745 0.000000 21 H 3.400283 2.156862 1.086891 2.151404 2.471857 22 H 2.160228 1.086606 2.158328 3.402951 4.298804 23 H 1.086997 2.157737 3.398441 3.866856 4.954599 24 H 2.142636 3.399345 3.874626 3.400464 4.302408 25 H 4.602625 4.828485 4.009557 2.616832 2.336354 26 H 4.152351 5.178685 5.178996 4.167884 4.653155 27 H 6.479253 7.221806 6.803931 5.518442 5.493832 28 H 6.538586 7.233073 6.797421 5.543640 5.501140 29 H 8.819831 9.500085 9.020828 7.765669 7.596533 30 H 11.208002 11.882923 11.336178 10.028652 9.748256 21 22 23 24 25 21 H 0.000000 22 H 2.490570 0.000000 23 H 4.301579 2.488783 0.000000 24 H 4.961504 4.293580 2.457734 0.000000 25 H 4.671228 5.893468 5.564417 3.837903 0.000000 26 H 6.196703 6.195016 4.620254 2.174742 3.061394 27 H 7.633057 8.289081 7.115666 4.770839 3.299444 28 H 7.595182 8.281177 7.181572 4.930893 3.388090 29 H 9.749477 10.529500 9.418853 7.181401 5.513088 30 H 12.022738 12.929607 11.809903 9.498758 7.603548 26 27 28 29 30 26 H 0.000000 27 H 2.702096 0.000000 28 H 3.299496 3.061187 0.000000 29 H 5.487555 4.650553 2.338379 0.000000 30 H 7.628178 6.193601 4.672838 2.472184 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999978 0.1445051 0.1444245 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4724209625 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000308 0.000031 -0.000007 Rot= 1.000000 0.000000 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 336 IAlg= 4 N= 268 NDim= 268 NE2= 124372 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102324372 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002383 0.000004416 0.000001927 2 6 0.000001821 -0.000001584 -0.000000397 3 6 -0.000002145 0.000010968 0.000001475 4 6 0.000000229 -0.000008907 -0.000005961 5 6 0.000005753 0.000003800 0.000004221 6 6 -0.000006366 -0.000000911 0.000001334 7 1 -0.000000254 0.000000324 0.000000507 8 1 -0.000001665 -0.000001163 -0.000001547 9 1 -0.000002517 -0.000000092 0.000000719 10 6 -0.002671697 -0.002811651 0.000462816 11 6 0.002680623 0.005654305 -0.001068079 12 6 0.002657261 -0.005614026 0.001305216 13 6 -0.002662811 0.002764867 -0.000703898 14 6 0.000006464 0.000009452 -0.000006416 15 6 -0.000002148 -0.000006563 -0.000011847 16 6 -0.000006545 -0.000006959 0.000014842 17 6 0.000006031 0.000004383 -0.000001901 18 6 -0.000006315 0.000002734 -0.000005909 19 6 0.000000504 -0.000004501 0.000008465 20 1 -0.000002601 0.000001921 0.000000628 21 1 -0.000002011 0.000000643 -0.000002323 22 1 0.000002025 -0.000001038 0.000000565 23 1 0.000002934 -0.000001613 -0.000001696 24 1 0.000004027 -0.000002750 0.000000400 25 1 -0.000002036 0.000002230 -0.000000832 26 1 -0.000003593 0.000000370 0.000004994 27 1 -0.000003257 -0.000003424 0.000000431 28 1 0.000002012 -0.000000311 0.000001023 29 1 0.000001524 0.000001868 0.000000599 30 1 0.000002369 0.000003216 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005654305 RMS 0.001110901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034203 RMS 0.000474556 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-07 DEPred=-5.54D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.94D-02 DXMaxT set to 5.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00096 0.00218 0.00967 0.01794 0.01887 Eigenvalues --- 0.02009 0.02037 0.02062 0.02067 0.02097 Eigenvalues --- 0.02108 0.02115 0.02137 0.02143 0.02166 Eigenvalues --- 0.02181 0.02223 0.02284 0.02351 0.02374 Eigenvalues --- 0.02496 0.02586 0.02726 0.02784 0.02843 Eigenvalues --- 0.03023 0.13230 0.13650 0.14992 0.15564 Eigenvalues --- 0.15738 0.15921 0.15978 0.15997 0.16001 Eigenvalues --- 0.16007 0.16049 0.16067 0.16087 0.16166 Eigenvalues --- 0.17613 0.20642 0.21051 0.21623 0.21964 Eigenvalues --- 0.22069 0.22177 0.22512 0.23005 0.23609 Eigenvalues --- 0.25770 0.27168 0.34477 0.34792 0.34984 Eigenvalues --- 0.35029 0.35072 0.35103 0.35131 0.35161 Eigenvalues --- 0.35170 0.35184 0.35196 0.35227 0.35254 Eigenvalues --- 0.35390 0.35550 0.37326 0.39356 0.40972 Eigenvalues --- 0.41472 0.42039 0.42241 0.42966 0.44550 Eigenvalues --- 0.45329 0.45390 0.46333 0.46612 0.47134 Eigenvalues --- 0.47754 0.56447 0.569751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04879625D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11865 -0.11865 Iteration 1 RMS(Cart)= 0.00248474 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 0.00000 0.00000 -0.00001 -0.00001 2.63445 R2 2.63607 0.00000 0.00000 -0.00001 0.00000 2.63606 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66002 0.00001 0.00000 0.00001 0.00002 2.66003 R7 2.78030 0.00000 -0.00001 0.00000 -0.00001 2.78029 R8 2.62985 0.00000 0.00000 -0.00001 -0.00001 2.62984 R9 2.05272 0.00000 0.00000 0.00000 0.00000 2.05271 R10 2.64247 0.00000 0.00000 0.00001 0.00001 2.64247 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53862 -0.00001 0.00001 -0.00003 -0.00002 2.53860 R14 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R15 2.79756 0.00000 -0.00001 0.00004 0.00003 2.79759 R16 2.06378 0.00000 -0.00001 0.00000 -0.00001 2.06377 R17 2.53866 -0.00001 0.00001 -0.00003 -0.00002 2.53864 R18 2.06381 0.00000 -0.00001 0.00000 -0.00001 2.06381 R19 2.78018 0.00000 0.00000 0.00000 0.00000 2.78017 R20 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R21 2.66000 -0.00001 0.00000 0.00000 0.00000 2.66000 R22 2.65684 0.00000 0.00000 0.00000 0.00000 2.65685 R23 2.62978 0.00001 0.00000 0.00001 0.00000 2.62979 R24 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64241 -0.00001 0.00001 -0.00001 0.00000 2.64241 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63605 0.00000 -0.00001 0.00000 -0.00001 2.63605 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63451 0.00000 0.00000 0.00000 0.00000 2.63451 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09539 0.00000 0.00000 -0.00001 -0.00001 2.09538 A2 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A3 2.09762 0.00000 0.00000 0.00001 0.00001 2.09763 A4 2.11710 0.00000 0.00000 0.00001 0.00001 2.11711 A5 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A6 2.07726 0.00000 0.00000 -0.00001 -0.00001 2.07725 A7 2.05718 0.00000 0.00000 -0.00001 -0.00001 2.05717 A8 2.07143 0.00000 -0.00002 -0.00004 -0.00006 2.07137 A9 2.15457 0.00000 0.00001 0.00005 0.00007 2.15464 A10 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A11 2.09193 0.00000 0.00001 0.00002 0.00002 2.09195 A12 2.08096 0.00000 -0.00001 -0.00002 -0.00002 2.08094 A13 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A14 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A15 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A16 2.08431 0.00000 0.00000 0.00001 0.00000 2.08431 A17 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A18 2.09849 0.00000 0.00000 -0.00001 -0.00001 2.09848 A19 2.22585 0.00000 0.00002 0.00010 0.00012 2.22597 A20 2.00465 0.00000 -0.00002 -0.00004 -0.00006 2.00459 A21 2.05267 0.00000 0.00000 -0.00006 -0.00006 2.05262 A22 2.16783 0.00006 -0.00003 -0.00001 -0.00005 2.16778 A23 2.08870 0.00019 0.00006 0.00001 0.00007 2.08877 A24 2.02135 -0.00006 0.00001 -0.00001 0.00000 2.02135 A25 2.16736 0.00006 -0.00002 0.00002 -0.00001 2.16735 A26 2.02122 -0.00005 0.00001 0.00002 0.00003 2.02125 A27 2.08932 0.00018 0.00005 -0.00004 0.00001 2.08933 A28 2.22655 -0.00001 0.00001 0.00002 0.00003 2.22658 A29 2.05234 0.00000 0.00001 -0.00001 -0.00001 2.05233 A30 2.00428 0.00000 -0.00001 -0.00001 -0.00002 2.00426 A31 2.15508 0.00000 0.00001 0.00004 0.00005 2.15513 A32 2.07132 0.00000 0.00000 -0.00002 -0.00002 2.07130 A33 2.05678 0.00000 0.00000 -0.00002 -0.00002 2.05676 A34 2.11050 0.00000 0.00000 0.00001 0.00000 2.11051 A35 2.09250 0.00000 0.00001 0.00002 0.00003 2.09253 A36 2.08016 0.00000 -0.00001 -0.00003 -0.00003 2.08012 A37 2.10226 0.00000 0.00001 0.00000 0.00001 2.10227 A38 2.08688 0.00000 -0.00001 -0.00001 -0.00002 2.08687 A39 2.09404 0.00000 0.00000 0.00001 0.00000 2.09404 A40 2.08400 0.00000 0.00000 -0.00001 -0.00001 2.08398 A41 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A42 2.10052 0.00000 0.00000 0.00001 0.00002 2.10054 A43 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A44 2.09772 0.00000 0.00001 0.00001 0.00002 2.09773 A45 2.08997 0.00000 0.00000 -0.00001 -0.00002 2.08995 A46 2.11731 0.00000 0.00001 0.00001 0.00002 2.11733 A47 2.07721 0.00000 0.00000 0.00000 0.00000 2.07721 A48 2.08866 0.00000 -0.00001 -0.00001 -0.00002 2.08864 D1 0.00277 0.00000 -0.00003 -0.00002 -0.00004 0.00272 D2 -3.14136 0.00000 0.00001 0.00002 0.00003 -3.14133 D3 -3.14013 0.00000 -0.00003 -0.00001 -0.00005 -3.14017 D4 -0.00107 0.00000 0.00000 0.00003 0.00003 -0.00104 D5 0.00190 0.00000 -0.00002 -0.00011 -0.00012 0.00177 D6 3.13964 0.00000 0.00001 0.00001 0.00002 3.13965 D7 -3.13839 0.00000 -0.00001 -0.00011 -0.00012 -3.13851 D8 -0.00065 0.00000 0.00001 0.00001 0.00002 -0.00063 D9 -0.00719 0.00000 0.00006 0.00010 0.00016 -0.00703 D10 3.13486 0.00000 0.00006 0.00012 0.00018 3.13504 D11 3.13692 0.00000 0.00003 0.00006 0.00009 3.13701 D12 -0.00421 0.00000 0.00002 0.00008 0.00010 -0.00411 D13 0.00714 0.00000 -0.00006 -0.00006 -0.00012 0.00702 D14 -3.12567 0.00000 -0.00009 -0.00024 -0.00033 -3.12600 D15 -3.13494 0.00000 -0.00006 -0.00008 -0.00013 -3.13507 D16 0.01544 0.00000 -0.00009 -0.00025 -0.00034 0.01510 D17 -3.04624 0.00000 -0.00070 -0.00168 -0.00238 -3.04862 D18 0.09984 0.00000 -0.00068 -0.00151 -0.00219 0.09765 D19 0.09584 0.00000 -0.00071 -0.00166 -0.00237 0.09348 D20 -3.04127 0.00000 -0.00069 -0.00149 -0.00218 -3.04344 D21 -0.00270 0.00000 0.00002 -0.00006 -0.00004 -0.00274 D22 -3.14019 0.00000 0.00001 -0.00004 -0.00003 -3.14023 D23 3.13016 0.00000 0.00005 0.00011 0.00016 3.13032 D24 -0.00733 0.00000 0.00004 0.00014 0.00017 -0.00716 D25 -0.00193 0.00000 0.00002 0.00015 0.00017 -0.00176 D26 -3.13967 0.00000 0.00000 0.00003 0.00003 -3.13965 D27 3.13555 0.00000 0.00003 0.00012 0.00016 3.13571 D28 -0.00219 0.00000 0.00001 0.00001 0.00002 -0.00218 D29 3.09500 0.00102 0.00021 -0.00015 0.00005 3.09505 D30 0.06876 -0.00102 -0.00019 -0.00008 -0.00027 0.06849 D31 -0.05118 0.00102 0.00019 -0.00033 -0.00014 -0.05132 D32 -3.07743 -0.00102 -0.00021 -0.00025 -0.00047 -3.07789 D33 1.50797 -0.00403 0.00000 0.00000 0.00000 1.50796 D34 -1.74460 -0.00205 0.00037 -0.00001 0.00036 -1.74424 D35 -1.74494 -0.00205 0.00039 -0.00008 0.00031 -1.74463 D36 1.28568 -0.00007 0.00076 -0.00008 0.00068 1.28635 D37 3.09401 0.00102 0.00016 -0.00004 0.00012 3.09413 D38 -0.05302 0.00102 0.00018 -0.00029 -0.00011 -0.05313 D39 0.06746 -0.00102 -0.00021 -0.00004 -0.00025 0.06721 D40 -3.07957 -0.00102 -0.00020 -0.00029 -0.00049 -3.08005 D41 0.07837 0.00000 -0.00072 -0.00147 -0.00219 0.07618 D42 -3.06294 0.00000 -0.00071 -0.00143 -0.00214 -3.06508 D43 -3.05792 0.00000 -0.00074 -0.00123 -0.00196 -3.05988 D44 0.08396 0.00000 -0.00073 -0.00118 -0.00191 0.08205 D45 -3.13515 0.00000 -0.00003 -0.00007 -0.00010 -3.13526 D46 0.01396 0.00000 -0.00009 -0.00021 -0.00030 0.01366 D47 0.00616 0.00000 -0.00004 -0.00011 -0.00016 0.00600 D48 -3.12792 0.00000 -0.00010 -0.00026 -0.00036 -3.12827 D49 3.13521 0.00000 0.00005 0.00012 0.00017 3.13538 D50 -0.00397 0.00000 0.00002 0.00001 0.00003 -0.00394 D51 -0.00611 0.00000 0.00006 0.00016 0.00022 -0.00590 D52 3.13789 0.00000 0.00003 0.00005 0.00008 3.13797 D53 -0.00242 0.00000 -0.00002 0.00005 0.00003 -0.00239 D54 -3.14031 0.00000 -0.00001 -0.00005 -0.00005 -3.14037 D55 3.13171 0.00000 0.00004 0.00019 0.00023 3.13193 D56 -0.00619 0.00000 0.00005 0.00009 0.00015 -0.00604 D57 -0.00156 0.00000 0.00006 -0.00002 0.00004 -0.00152 D58 -3.13987 0.00000 0.00003 -0.00007 -0.00005 -3.13992 D59 3.13631 0.00000 0.00005 0.00007 0.00012 3.13644 D60 -0.00200 0.00000 0.00001 0.00002 0.00004 -0.00196 D61 0.00162 0.00000 -0.00004 0.00007 0.00002 0.00165 D62 -3.13897 0.00000 -0.00004 -0.00003 -0.00006 -3.13903 D63 3.13993 0.00000 -0.00001 0.00012 0.00011 3.14004 D64 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00064 D65 0.00230 0.00000 -0.00002 -0.00014 -0.00015 0.00215 D66 3.14147 0.00000 0.00001 -0.00003 -0.00002 3.14146 D67 -3.14028 0.00000 -0.00002 -0.00004 -0.00007 -3.14035 D68 -0.00111 0.00000 0.00001 0.00006 0.00007 -0.00105 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007815 0.001800 NO RMS Displacement 0.002485 0.001200 NO Predicted change in Energy=-3.563986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409893 0.886249 -0.141315 2 6 0 0.408093 1.028981 1.245449 3 6 0 1.230391 0.233572 2.062697 4 6 0 2.053239 -0.721778 1.436881 5 6 0 2.056365 -0.865644 0.052690 6 6 0 1.235779 -0.062096 -0.744990 7 1 0 1.239571 -0.178535 -1.825346 8 1 0 2.699418 -1.611259 -0.407850 9 1 0 2.690679 -1.363574 2.038299 10 6 0 1.188569 0.438529 3.519018 11 6 0 1.961115 -0.145096 4.450252 12 6 0 1.893242 0.158806 5.897557 13 6 0 1.047479 -0.436498 6.754880 14 6 0 0.953826 -0.233727 8.209031 15 6 0 1.717671 0.717529 8.911183 16 6 0 1.591616 0.859358 10.289810 17 6 0 0.697429 0.057540 11.005886 18 6 0 -0.071033 -0.887256 10.325686 19 6 0 0.056734 -1.027997 8.944583 20 1 0 -0.545561 -1.766856 8.420642 21 1 0 -0.771805 -1.515595 10.869229 22 1 0 0.600576 0.172197 12.082076 23 1 0 2.191545 1.601876 10.809729 24 1 0 2.412052 1.357437 8.374187 25 1 0 0.335658 -1.153562 6.345819 26 1 0 2.658687 0.839155 6.276955 27 1 0 2.767436 -0.814100 4.142085 28 1 0 0.433571 1.146680 3.860525 29 1 0 -0.238516 1.770254 1.709775 30 1 0 -0.235038 1.515410 -0.749226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394091 0.000000 3 C 2.440671 1.405967 0.000000 4 C 2.788735 2.410043 1.407629 0.000000 5 C 2.411978 2.780121 2.435290 1.391651 0.000000 6 C 1.394944 2.416063 2.823217 2.421566 1.398336 7 H 2.158261 3.402826 3.909833 3.405774 2.160160 8 H 3.398604 3.867095 3.415412 2.147499 1.086993 9 H 3.874842 3.400459 2.164235 1.086248 2.143113 10 C 3.768929 2.475255 1.471267 2.535599 3.803862 11 C 4.955043 3.749813 2.525424 3.069439 4.457221 12 C 6.260788 4.960340 3.892443 4.549578 5.936209 13 C 7.050793 5.736747 4.743314 5.419783 6.791271 14 C 8.442658 7.098149 6.170273 6.878147 8.254744 15 C 9.148031 7.783024 6.882834 7.619016 9.005223 16 C 10.497883 9.123045 8.258781 9.004856 10.391835 17 C 11.181660 9.812927 8.960785 9.695949 11.075716 18 C 10.627075 9.292590 8.439606 9.140611 10.490984 19 C 9.292071 7.976921 7.094320 7.774663 9.115407 20 H 9.014376 7.759482 6.897767 7.524551 8.809360 21 H 11.331255 10.024179 9.199096 9.878269 11.199040 22 H 12.245714 10.872148 10.039342 10.780983 12.161520 23 H 11.118082 9.745991 8.905427 9.657576 11.037246 24 H 8.760390 7.412330 6.518765 7.251076 8.620668 25 H 6.800680 5.548199 4.590187 5.218639 6.530483 26 H 6.800991 5.515184 4.490738 5.121465 6.481559 27 H 5.176553 4.165806 2.789978 2.799415 4.151075 28 H 4.010375 2.617847 2.168150 3.462443 4.602447 29 H 2.151380 1.087745 2.154909 3.396592 3.867864 30 H 1.086892 2.151502 3.420161 3.875601 3.400443 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157732 2.488603 0.000000 9 H 3.399599 4.293924 2.458672 0.000000 10 C 4.293555 5.380111 4.680233 2.774245 0.000000 11 C 5.246289 6.317030 5.127951 2.799013 1.343370 12 C 6.678659 7.757855 6.598575 4.224620 2.496449 13 C 7.511570 8.586251 7.444035 5.079932 3.355053 14 C 8.960103 10.038596 8.899175 6.509312 4.743759 15 C 9.699572 10.784459 9.655643 7.246673 5.425240 16 C 11.078921 12.164627 11.034994 8.616078 6.795820 17 C 11.763810 12.844850 11.707528 9.295710 7.512627 18 C 11.178037 12.242040 11.108932 8.748412 7.048052 19 C 9.808717 10.867937 9.736116 7.399124 5.733106 20 H 9.491480 10.520919 9.407251 7.167300 5.647730 21 H 11.875737 12.922290 11.799620 9.486687 7.854125 22 H 12.844921 13.926511 12.790000 10.373263 8.587353 23 H 11.712976 12.795359 11.679736 9.272594 7.450758 24 H 9.303660 10.380963 9.274691 6.901088 5.090577 25 H 7.230566 8.278627 7.169999 4.913752 3.354552 26 H 7.221124 8.288357 7.119888 4.776950 3.150867 27 H 5.176387 6.192620 4.619739 2.175713 2.109529 28 H 4.828607 5.893637 5.564109 3.836199 1.090013 29 H 3.399548 4.298790 4.954838 4.302208 2.661470 30 H 2.156814 2.490372 4.301584 4.961720 4.626471 11 12 13 14 15 11 C 0.000000 12 C 1.480423 0.000000 13 C 2.496188 1.343393 0.000000 14 C 3.892416 2.525766 1.471204 0.000000 15 C 4.550087 3.070006 2.535859 1.407609 0.000000 16 C 5.936825 4.457986 3.804084 2.435416 1.391624 17 C 6.679394 5.247404 4.293910 2.823646 2.421624 18 C 6.261082 4.955901 3.768940 2.440834 2.788479 19 C 4.960362 3.750417 2.475125 1.405943 2.409707 20 H 4.967648 4.002736 2.661277 2.154862 3.396325 21 H 7.109879 5.884184 4.626242 3.420182 3.875342 22 H 7.758639 6.318184 5.380451 3.910248 3.405856 23 H 6.599087 5.128437 4.680348 3.415408 2.147348 24 H 4.225898 2.799925 2.775323 2.164602 1.086284 25 H 2.693007 2.085502 1.090046 2.167899 3.462952 26 H 2.189109 1.092119 2.109903 2.791154 2.799903 27 H 1.092102 2.189165 3.150799 4.490664 5.117831 28 H 2.085631 2.693703 3.355686 4.591916 5.228979 29 H 4.002144 4.967763 5.654787 6.904921 7.536257 30 H 5.883446 7.109829 7.859160 9.204522 9.888032 16 17 18 19 20 16 C 0.000000 17 C 1.398301 0.000000 18 C 2.411711 1.394936 0.000000 19 C 2.779857 2.416165 1.394123 0.000000 20 H 3.867598 3.399549 2.151294 1.087744 0.000000 21 H 3.400277 2.156868 1.086890 2.151393 2.471820 22 H 2.160224 1.086606 2.158334 3.402954 4.298797 23 H 1.086997 2.157738 3.398431 3.866835 4.954578 24 H 2.142617 3.399339 3.874624 3.400466 4.302423 25 H 4.602645 4.828444 4.009446 2.616704 2.336144 26 H 4.152355 5.178826 5.179198 4.168051 4.653375 27 H 6.479007 7.221943 6.804350 5.518844 5.494520 28 H 6.539061 7.232706 6.796310 5.542460 5.499278 29 H 8.820210 9.498793 9.018000 7.762720 7.592178 30 H 11.208362 11.881815 11.333727 10.026164 9.744546 21 22 23 24 25 21 H 0.000000 22 H 2.490597 0.000000 23 H 4.301582 2.488781 0.000000 24 H 4.961501 4.293563 2.457689 0.000000 25 H 4.671058 5.893426 5.564463 3.838073 0.000000 26 H 6.196943 6.195166 4.620173 2.174357 3.061393 27 H 7.633662 8.289242 7.115200 4.769965 3.299276 28 H 7.593588 8.280786 7.182555 4.932743 3.387829 29 H 9.745604 10.528176 9.420334 7.184032 5.511014 30 H 12.019301 12.928448 11.811232 9.500984 7.601892 26 27 28 29 30 26 H 0.000000 27 H 2.702360 0.000000 28 H 3.299219 3.061186 0.000000 29 H 5.488157 4.650888 2.338006 0.000000 30 H 7.628773 6.194060 4.672558 2.472174 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3995567 0.1445239 0.1444108 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4720425123 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000080 -0.000050 -0.000011 Rot= 1.000000 0.000003 0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102324411 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000933 -0.000000374 -0.000001140 2 6 0.000002859 0.000001092 0.000000668 3 6 -0.000004126 0.000001463 0.000001028 4 6 0.000001684 -0.000000384 -0.000001943 5 6 -0.000001477 -0.000003253 0.000003072 6 6 -0.000001283 0.000006459 -0.000000456 7 1 -0.000000064 0.000001040 -0.000000205 8 1 -0.000002255 -0.000000148 -0.000001136 9 1 -0.000001063 -0.000000081 0.000001665 10 6 -0.002672075 -0.002802777 0.000459595 11 6 0.002679228 0.005638752 -0.001056168 12 6 0.002650508 -0.005600444 0.001295911 13 6 -0.002662264 0.002762169 -0.000700436 14 6 0.000006178 0.000005805 -0.000002719 15 6 -0.000001983 -0.000006832 -0.000008643 16 6 -0.000004104 -0.000004175 0.000010780 17 6 0.000004983 0.000005253 -0.000000883 18 6 -0.000001142 -0.000003646 -0.000005791 19 6 -0.000004629 -0.000000137 0.000006993 20 1 -0.000001927 0.000001139 -0.000000598 21 1 -0.000002180 0.000001102 -0.000000883 22 1 0.000000444 -0.000000849 0.000000169 23 1 0.000002414 -0.000001734 -0.000001281 24 1 0.000002803 -0.000001610 0.000000669 25 1 -0.000001006 0.000000080 -0.000000789 26 1 0.000002618 -0.000002705 0.000003072 27 1 0.000001339 -0.000001374 -0.000001948 28 1 0.000001440 0.000001269 0.000000763 29 1 0.000002564 0.000002441 0.000000630 30 1 0.000001583 0.000002459 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005638752 RMS 0.001108423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026305 RMS 0.000473626 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.91D-08 DEPred=-3.56D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.33D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00078 0.00218 0.00980 0.01793 0.01891 Eigenvalues --- 0.02010 0.02038 0.02063 0.02067 0.02098 Eigenvalues --- 0.02108 0.02116 0.02137 0.02143 0.02166 Eigenvalues --- 0.02182 0.02263 0.02295 0.02372 0.02385 Eigenvalues --- 0.02497 0.02588 0.02729 0.02791 0.02847 Eigenvalues --- 0.03040 0.13171 0.13636 0.14977 0.15549 Eigenvalues --- 0.15735 0.15907 0.15982 0.15997 0.16001 Eigenvalues --- 0.16007 0.16044 0.16062 0.16081 0.16171 Eigenvalues --- 0.17564 0.20629 0.20983 0.21591 0.21965 Eigenvalues --- 0.22067 0.22179 0.22475 0.23002 0.23614 Eigenvalues --- 0.25749 0.27219 0.34550 0.34792 0.35014 Eigenvalues --- 0.35031 0.35074 0.35104 0.35152 0.35168 Eigenvalues --- 0.35181 0.35193 0.35196 0.35253 0.35265 Eigenvalues --- 0.35394 0.35591 0.37366 0.39296 0.40867 Eigenvalues --- 0.41469 0.41982 0.42250 0.42812 0.44577 Eigenvalues --- 0.45311 0.45392 0.46312 0.46689 0.47094 Eigenvalues --- 0.47778 0.56458 0.570601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.04260149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23707 -0.25857 0.02150 Iteration 1 RMS(Cart)= 0.00068610 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 0.00000 0.00000 0.00000 0.00000 2.63445 R2 2.63606 0.00000 0.00000 -0.00001 -0.00001 2.63606 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66003 0.00000 0.00000 0.00000 0.00000 2.66004 R7 2.78029 0.00000 0.00000 -0.00001 -0.00001 2.78028 R8 2.62984 0.00000 0.00000 0.00000 0.00000 2.62984 R9 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R10 2.64247 0.00000 0.00000 0.00001 0.00001 2.64248 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53860 0.00000 -0.00001 0.00001 0.00000 2.53860 R14 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R15 2.79759 0.00000 0.00001 -0.00002 -0.00001 2.79759 R16 2.06377 0.00000 0.00000 0.00001 0.00000 2.06378 R17 2.53864 0.00000 -0.00001 0.00001 0.00001 2.53865 R18 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R19 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78017 R20 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R21 2.66000 -0.00001 0.00000 -0.00001 -0.00001 2.65999 R22 2.65685 0.00000 0.00000 0.00001 0.00001 2.65686 R23 2.62979 0.00001 0.00000 0.00001 0.00001 2.62980 R24 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64241 -0.00001 0.00000 -0.00001 -0.00001 2.64240 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63605 0.00000 0.00000 0.00001 0.00001 2.63605 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63451 0.00000 0.00000 -0.00001 -0.00001 2.63450 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A2 2.09017 0.00000 0.00000 0.00000 0.00000 2.09018 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 2.11711 0.00000 0.00000 0.00000 0.00000 2.11711 A5 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A6 2.07725 0.00000 0.00000 0.00000 -0.00001 2.07725 A7 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A8 2.07137 0.00000 -0.00001 0.00000 -0.00001 2.07136 A9 2.15464 0.00000 0.00001 -0.00001 0.00001 2.15465 A10 2.11027 0.00000 0.00000 0.00000 0.00000 2.11026 A11 2.09195 0.00000 0.00000 -0.00001 0.00000 2.09195 A12 2.08094 0.00000 0.00000 0.00001 0.00001 2.08094 A13 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A14 2.08708 0.00000 0.00000 0.00001 0.00001 2.08709 A15 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 A16 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A17 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A18 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A19 2.22597 0.00000 0.00002 0.00000 0.00003 2.22600 A20 2.00459 0.00000 -0.00001 0.00000 -0.00001 2.00458 A21 2.05262 0.00000 -0.00001 0.00000 -0.00002 2.05260 A22 2.16778 0.00006 0.00000 0.00000 0.00000 2.16778 A23 2.08877 0.00019 0.00001 0.00000 0.00000 2.08877 A24 2.02135 -0.00006 0.00000 0.00000 0.00000 2.02135 A25 2.16735 0.00006 0.00000 0.00001 0.00001 2.16737 A26 2.02125 -0.00006 0.00001 0.00000 0.00000 2.02125 A27 2.08933 0.00019 -0.00001 -0.00001 -0.00002 2.08931 A28 2.22658 0.00000 0.00001 -0.00001 0.00000 2.22658 A29 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A30 2.00426 0.00000 0.00000 0.00001 0.00000 2.00426 A31 2.15513 0.00000 0.00001 0.00000 0.00001 2.15514 A32 2.07130 0.00000 -0.00001 0.00000 0.00000 2.07129 A33 2.05676 0.00000 0.00000 0.00000 -0.00001 2.05675 A34 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A35 2.09253 0.00000 0.00001 0.00001 0.00001 2.09254 A36 2.08012 0.00000 -0.00001 -0.00001 -0.00002 2.08011 A37 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A38 2.08687 0.00000 0.00000 -0.00001 -0.00001 2.08685 A39 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A40 2.08398 0.00000 0.00000 0.00000 -0.00001 2.08398 A41 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A42 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A44 2.09773 0.00000 0.00000 0.00000 0.00000 2.09774 A45 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A46 2.11733 0.00000 0.00000 0.00000 0.00001 2.11734 A47 2.07721 0.00000 0.00000 0.00000 0.00000 2.07721 A48 2.08864 0.00000 0.00000 0.00000 0.00000 2.08863 D1 0.00272 0.00000 -0.00001 -0.00003 -0.00003 0.00269 D2 -3.14133 0.00000 0.00001 -0.00003 -0.00002 -3.14135 D3 -3.14017 0.00000 0.00000 -0.00001 -0.00002 -3.14019 D4 -0.00104 0.00000 0.00001 -0.00001 -0.00001 -0.00105 D5 0.00177 0.00000 -0.00003 0.00004 0.00001 0.00178 D6 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D7 -3.13851 0.00000 -0.00003 0.00002 0.00000 -3.13851 D8 -0.00063 0.00000 0.00000 -0.00001 0.00000 -0.00063 D9 -0.00703 0.00000 0.00003 0.00004 0.00007 -0.00696 D10 3.13504 0.00000 0.00003 0.00000 0.00003 3.13507 D11 3.13701 0.00000 0.00002 0.00004 0.00005 3.13706 D12 -0.00411 0.00000 0.00002 0.00000 0.00001 -0.00410 D13 0.00702 0.00000 -0.00002 -0.00006 -0.00008 0.00694 D14 -3.12600 0.00000 -0.00006 -0.00006 -0.00012 -3.12611 D15 -3.13507 0.00000 -0.00002 -0.00002 -0.00004 -3.13511 D16 0.01510 0.00000 -0.00007 -0.00001 -0.00008 0.01502 D17 -3.04862 0.00000 -0.00044 -0.00022 -0.00066 -3.04928 D18 0.09765 0.00000 -0.00040 -0.00020 -0.00059 0.09706 D19 0.09348 0.00000 -0.00043 -0.00027 -0.00070 0.09277 D20 -3.04344 0.00000 -0.00039 -0.00024 -0.00063 -3.04408 D21 -0.00274 0.00000 -0.00001 0.00007 0.00006 -0.00268 D22 -3.14023 0.00000 -0.00001 0.00001 0.00000 -3.14022 D23 3.13032 0.00000 0.00003 0.00007 0.00010 3.13042 D24 -0.00716 0.00000 0.00003 0.00001 0.00004 -0.00712 D25 -0.00176 0.00000 0.00004 -0.00006 -0.00002 -0.00178 D26 -3.13965 0.00000 0.00001 -0.00003 -0.00002 -3.13967 D27 3.13571 0.00000 0.00003 0.00000 0.00003 3.13574 D28 -0.00218 0.00000 0.00000 0.00003 0.00003 -0.00215 D29 3.09505 0.00102 -0.00002 0.00000 -0.00003 3.09503 D30 0.06849 -0.00102 -0.00003 0.00005 0.00002 0.06850 D31 -0.05132 0.00102 -0.00007 -0.00003 -0.00009 -0.05142 D32 -3.07789 -0.00102 -0.00007 0.00002 -0.00005 -3.07794 D33 1.50796 -0.00403 0.00000 0.00000 0.00000 1.50796 D34 -1.74424 -0.00205 0.00002 -0.00006 -0.00004 -1.74428 D35 -1.74463 -0.00205 0.00000 -0.00005 -0.00004 -1.74467 D36 1.28635 -0.00007 0.00002 -0.00011 -0.00008 1.28627 D37 3.09413 0.00102 0.00000 0.00000 0.00000 3.09413 D38 -0.05313 0.00102 -0.00006 0.00000 -0.00006 -0.05319 D39 0.06721 -0.00102 -0.00002 0.00006 0.00004 0.06725 D40 -3.08005 -0.00102 -0.00008 0.00006 -0.00002 -3.08008 D41 0.07618 0.00000 -0.00039 -0.00016 -0.00055 0.07563 D42 -3.06508 0.00000 -0.00038 -0.00017 -0.00054 -3.06562 D43 -3.05988 0.00000 -0.00033 -0.00015 -0.00048 -3.06036 D44 0.08205 0.00000 -0.00032 -0.00016 -0.00048 0.08157 D45 -3.13526 0.00000 -0.00002 -0.00003 -0.00005 -3.13531 D46 0.01366 0.00000 -0.00006 -0.00003 -0.00008 0.01357 D47 0.00600 0.00000 -0.00003 -0.00002 -0.00005 0.00595 D48 -3.12827 0.00000 -0.00007 -0.00002 -0.00009 -3.12836 D49 3.13538 0.00000 0.00003 0.00000 0.00003 3.13540 D50 -0.00394 0.00000 0.00000 0.00002 0.00002 -0.00392 D51 -0.00590 0.00000 0.00004 -0.00001 0.00003 -0.00587 D52 3.13797 0.00000 0.00001 0.00001 0.00002 3.13799 D53 -0.00239 0.00000 0.00001 0.00002 0.00003 -0.00236 D54 -3.14037 0.00000 -0.00001 0.00002 0.00001 -3.14036 D55 3.13193 0.00000 0.00005 0.00002 0.00007 3.13200 D56 -0.00604 0.00000 0.00003 0.00001 0.00004 -0.00600 D57 -0.00152 0.00000 0.00000 0.00001 0.00001 -0.00152 D58 -3.13992 0.00000 -0.00002 0.00000 -0.00002 -3.13994 D59 3.13644 0.00000 0.00002 0.00002 0.00004 3.13647 D60 -0.00196 0.00000 0.00001 0.00001 0.00001 -0.00195 D61 0.00165 0.00000 0.00001 -0.00004 -0.00003 0.00162 D62 -3.13903 0.00000 -0.00001 0.00001 0.00000 -3.13904 D63 3.14004 0.00000 0.00003 -0.00003 -0.00001 3.14003 D64 -0.00064 0.00000 0.00001 0.00002 0.00002 -0.00062 D65 0.00215 0.00000 -0.00003 0.00004 0.00001 0.00216 D66 3.14146 0.00000 -0.00001 0.00002 0.00002 3.14147 D67 -3.14035 0.00000 -0.00001 0.00000 -0.00002 -3.14037 D68 -0.00105 0.00000 0.00002 -0.00002 -0.00001 -0.00105 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002176 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-9.961035D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409292 0.885747 -0.141220 2 6 0 0.407574 1.028470 1.245546 3 6 0 1.230444 0.233553 2.062694 4 6 0 2.053852 -0.721247 1.436771 5 6 0 2.056888 -0.865113 0.052582 6 6 0 1.235702 -0.062070 -0.744997 7 1 0 1.239445 -0.178497 -1.825355 8 1 0 2.700373 -1.610296 -0.408050 9 1 0 2.691830 -1.362585 2.038108 10 6 0 1.188636 0.438463 3.519017 11 6 0 1.961148 -0.145204 4.450256 12 6 0 1.893281 0.158705 5.897556 13 6 0 1.047484 -0.436543 6.754891 14 6 0 0.953849 -0.233747 8.209037 15 6 0 1.718199 0.717028 8.911277 16 6 0 1.592079 0.858934 10.289896 17 6 0 0.697350 0.057648 11.005879 18 6 0 -0.071588 -0.886706 10.325594 19 6 0 0.056227 -1.027505 8.944506 20 1 0 -0.546454 -1.766006 8.420503 21 1 0 -0.772786 -1.514638 10.869058 22 1 0 0.600460 0.172355 12.082060 23 1 0 2.192413 1.601088 10.809868 24 1 0 2.413066 1.356492 8.374377 25 1 0 0.335581 -1.153528 6.345831 26 1 0 2.658783 0.838984 6.276969 27 1 0 2.767463 -0.814221 4.142093 28 1 0 0.433618 1.146584 3.860546 29 1 0 -0.239432 1.769344 1.709956 30 1 0 -0.236101 1.514511 -0.749052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394092 0.000000 3 C 2.440673 1.405965 0.000000 4 C 2.788739 2.410043 1.407631 0.000000 5 C 2.411979 2.780117 2.435288 1.391649 0.000000 6 C 1.394940 2.416057 2.823216 2.421569 1.398340 7 H 2.158259 3.402823 3.909832 3.405775 2.160162 8 H 3.398601 3.867091 3.415413 2.147501 1.086993 9 H 3.874848 3.400459 2.164235 1.086249 2.143116 10 C 3.768923 2.475245 1.471263 2.535602 3.803860 11 C 4.955075 3.749836 2.525438 3.069448 4.457239 12 C 6.260801 4.960344 3.892444 4.549583 5.936219 13 C 7.050680 5.736604 4.743334 5.419984 6.791429 14 C 8.442547 7.098015 6.170284 6.878317 8.254882 15 C 9.148191 7.783198 6.882931 7.619025 9.005241 16 C 10.497995 9.123161 8.258858 9.004890 10.391872 17 C 11.181527 9.812776 8.960786 9.696113 11.075854 18 C 10.626713 9.292189 8.439537 9.140900 10.491218 19 C 9.291696 7.976495 7.094251 7.774985 9.115665 20 H 9.013786 7.758819 6.897632 7.524999 8.809716 21 H 11.330727 10.023604 9.198975 9.878633 11.199335 22 H 12.245573 10.871991 10.039339 10.781144 12.161656 23 H 11.118343 9.746271 8.905537 9.657504 11.037197 24 H 8.760828 7.412815 6.518967 7.250960 8.620596 25 H 6.800434 5.547901 4.590211 5.219022 6.530779 26 H 6.801143 5.515348 4.490748 5.121307 6.481452 27 H 5.176643 4.165882 2.790011 2.799402 4.151098 28 H 4.010331 2.617796 2.168139 3.462461 4.602447 29 H 2.151381 1.087745 2.154904 3.396591 3.867859 30 H 1.086892 2.151505 3.420164 3.875606 3.400444 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157731 2.488597 0.000000 9 H 3.399606 4.293930 2.458682 0.000000 10 C 4.293550 5.380106 4.680237 2.774250 0.000000 11 C 5.246317 6.317061 5.127971 2.798995 1.343372 12 C 6.678673 7.757871 6.598593 4.224612 2.496445 13 C 7.511589 8.586271 7.444290 5.080302 3.355061 14 C 8.960114 10.038607 8.899405 6.509625 4.743761 15 C 9.699661 10.784546 9.655618 7.246599 5.425357 16 C 11.078995 12.164700 11.035011 8.616068 6.795908 17 C 11.763811 12.844851 11.707771 9.296017 7.512621 18 C 11.177971 12.241974 11.109386 8.749021 7.047959 19 C 9.808655 10.867876 9.736604 7.399799 5.733005 20 H 9.491357 10.520799 9.407947 7.168277 5.647546 21 H 11.875616 12.922170 11.800218 9.487485 7.853972 22 H 12.844917 13.926507 12.790243 10.373565 8.587344 23 H 11.713083 12.795465 11.679584 9.272354 7.450890 24 H 9.303843 10.381142 9.274449 6.900682 5.090828 25 H 7.230584 8.278643 7.170480 4.914478 3.354551 26 H 7.221154 8.288392 7.119704 4.776604 3.150880 27 H 5.176454 6.192691 4.619744 2.175587 2.109534 28 H 4.828583 5.893612 5.564124 3.836240 1.090013 29 H 3.399543 4.298789 4.954833 4.302204 2.661451 30 H 2.156809 2.490369 4.301579 4.961725 4.626464 11 12 13 14 15 11 C 0.000000 12 C 1.480420 0.000000 13 C 2.496197 1.343397 0.000000 14 C 3.892419 2.525766 1.471202 0.000000 15 C 4.550074 3.069998 2.535860 1.407604 0.000000 16 C 5.936826 4.457993 3.804091 2.435420 1.391631 17 C 6.679410 5.247421 4.293917 2.823655 2.421626 18 C 6.261105 4.955917 3.768938 2.440838 2.788476 19 C 4.960390 3.750436 2.475125 1.405949 2.409700 20 H 4.967688 4.002758 2.661273 2.154865 3.396317 21 H 7.109906 5.884201 4.626234 3.420184 3.875339 22 H 7.758656 6.318201 5.380458 3.910258 3.405860 23 H 6.599067 5.128426 4.680347 3.415404 2.147345 24 H 4.225878 2.799913 2.775343 2.164605 1.086285 25 H 2.693026 2.085506 1.090047 2.167899 3.462965 26 H 2.189110 1.092121 2.109897 2.791136 2.799848 27 H 1.092104 2.189162 3.150822 4.490676 5.117694 28 H 2.085623 2.693684 3.355646 4.591876 5.229202 29 H 4.002161 4.967757 5.654507 6.904661 7.536492 30 H 5.883482 7.109843 7.858967 9.204332 9.888236 16 17 18 19 20 16 C 0.000000 17 C 1.398295 0.000000 18 C 2.411705 1.394940 0.000000 19 C 2.779851 2.416165 1.394118 0.000000 20 H 3.867592 3.399549 2.151288 1.087744 0.000000 21 H 3.400273 2.156873 1.086890 2.151386 2.471808 22 H 2.160220 1.086606 2.158340 3.402954 4.298797 23 H 1.086997 2.157739 3.398432 3.866829 4.954572 24 H 2.142615 3.399335 3.874621 3.400468 4.302427 25 H 4.602656 4.828444 4.009426 2.616684 2.336103 26 H 4.152330 5.178831 5.179218 4.168074 4.653413 27 H 6.478924 7.221985 6.804495 5.519009 5.494791 28 H 6.539214 7.232643 6.796054 5.542179 5.498812 29 H 8.820354 9.498507 9.017316 7.761990 7.591073 30 H 11.208497 11.881590 11.333168 10.025586 9.743656 21 22 23 24 25 21 H 0.000000 22 H 2.490607 0.000000 23 H 4.301588 2.488788 0.000000 24 H 4.961499 4.293557 2.457668 0.000000 25 H 4.671023 5.893424 5.564473 3.838117 0.000000 26 H 6.196974 6.195173 4.620116 2.174238 3.061391 27 H 7.633872 8.289289 7.115028 4.769677 3.299339 28 H 7.593205 8.280716 7.182828 4.933249 3.387738 29 H 9.744647 10.527884 9.420752 7.184755 5.510458 30 H 12.018496 12.928212 11.811596 9.501579 7.601488 26 27 28 29 30 26 H 0.000000 27 H 2.702331 0.000000 28 H 3.299254 3.061186 0.000000 29 H 5.488427 4.650969 2.337918 0.000000 30 H 7.629001 6.194165 4.672503 2.472179 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3995053 0.1445282 0.1444061 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4715262860 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000009 -0.000016 -0.000003 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102324421 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001188 0.000001405 -0.000000748 2 6 0.000001307 0.000001407 0.000000989 3 6 -0.000000329 0.000001911 -0.000000108 4 6 -0.000000700 -0.000001509 -0.000001273 5 6 -0.000000010 0.000000126 0.000000941 6 6 -0.000001191 0.000001644 -0.000000014 7 1 -0.000000054 0.000001131 0.000000025 8 1 -0.000001892 -0.000000423 -0.000000632 9 1 -0.000001574 -0.000000730 0.000000005 10 6 -0.002674058 -0.002803277 0.000463304 11 6 0.002682518 0.005641853 -0.001059473 12 6 0.002650858 -0.005605891 0.001302145 13 6 -0.002660282 0.002765082 -0.000705395 14 6 0.000002557 0.000002371 -0.000000517 15 6 -0.000000656 -0.000002990 -0.000003268 16 6 -0.000000438 -0.000002981 0.000003925 17 6 0.000002369 0.000001656 -0.000000254 18 6 -0.000002119 -0.000000725 -0.000002517 19 6 -0.000002049 -0.000000785 0.000002549 20 1 -0.000001852 0.000001158 -0.000000548 21 1 -0.000001558 0.000000894 -0.000000319 22 1 0.000000192 -0.000000976 0.000000035 23 1 0.000001987 -0.000002063 -0.000000330 24 1 0.000001723 -0.000001786 0.000000858 25 1 -0.000001290 0.000000995 -0.000000484 26 1 0.000001245 -0.000001780 0.000000412 27 1 -0.000000604 -0.000001746 -0.000000712 28 1 0.000001162 0.000000864 0.000000543 29 1 0.000001864 0.000002269 0.000000455 30 1 0.000001687 0.000002898 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641853 RMS 0.001109262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004027915 RMS 0.000473813 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-08 DEPred=-9.96D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.69D-03 DXMaxT set to 5.60D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00078 0.00224 0.00910 0.01790 0.01892 Eigenvalues --- 0.02009 0.02038 0.02063 0.02068 0.02098 Eigenvalues --- 0.02108 0.02118 0.02136 0.02144 0.02166 Eigenvalues --- 0.02184 0.02281 0.02306 0.02370 0.02421 Eigenvalues --- 0.02500 0.02595 0.02730 0.02795 0.02853 Eigenvalues --- 0.03039 0.13072 0.13599 0.14934 0.15471 Eigenvalues --- 0.15662 0.15905 0.15963 0.15997 0.16000 Eigenvalues --- 0.16007 0.16056 0.16067 0.16095 0.16171 Eigenvalues --- 0.17397 0.20622 0.20959 0.21566 0.21966 Eigenvalues --- 0.22070 0.22184 0.22447 0.22989 0.23615 Eigenvalues --- 0.25877 0.27125 0.34600 0.34799 0.35029 Eigenvalues --- 0.35031 0.35076 0.35106 0.35150 0.35171 Eigenvalues --- 0.35184 0.35191 0.35196 0.35254 0.35268 Eigenvalues --- 0.35394 0.35695 0.37395 0.38720 0.40103 Eigenvalues --- 0.41514 0.41783 0.42236 0.42418 0.44590 Eigenvalues --- 0.45279 0.45393 0.46249 0.46665 0.47059 Eigenvalues --- 0.47783 0.56519 0.571651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.04293359D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01096 0.01947 -0.03929 0.00885 Iteration 1 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 0.00000 0.00000 0.00000 0.00000 2.63445 R2 2.63606 0.00000 0.00000 0.00000 0.00000 2.63605 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66004 0.00000 0.00000 0.00000 0.00000 2.66004 R7 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R8 2.62984 0.00000 0.00000 0.00000 0.00000 2.62983 R9 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R10 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R14 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R15 2.79759 0.00000 0.00000 0.00000 0.00000 2.79759 R16 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R17 2.53865 0.00000 0.00000 0.00000 0.00000 2.53865 R18 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R19 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R20 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R21 2.65999 0.00000 0.00000 -0.00001 -0.00001 2.65998 R22 2.65686 0.00000 0.00000 0.00001 0.00001 2.65686 R23 2.62980 0.00000 0.00000 0.00000 0.00001 2.62981 R24 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64240 0.00000 0.00000 0.00000 -0.00001 2.64239 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63605 0.00000 0.00000 0.00000 0.00000 2.63606 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A2 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 2.11711 0.00000 0.00000 0.00000 0.00000 2.11711 A5 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A6 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A7 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A8 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A9 2.15465 0.00000 0.00000 0.00000 0.00000 2.15465 A10 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A11 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A12 2.08094 0.00000 0.00000 0.00000 0.00000 2.08095 A13 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A14 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A15 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A16 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A17 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A18 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A19 2.22600 0.00000 0.00000 0.00000 0.00000 2.22600 A20 2.00458 0.00000 0.00000 0.00000 0.00000 2.00458 A21 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 A22 2.16778 0.00006 0.00000 0.00000 0.00000 2.16778 A23 2.08877 0.00019 0.00000 0.00000 0.00000 2.08877 A24 2.02135 -0.00006 0.00000 0.00000 0.00000 2.02135 A25 2.16737 0.00006 0.00000 0.00000 0.00001 2.16737 A26 2.02125 -0.00006 0.00000 0.00000 0.00000 2.02125 A27 2.08931 0.00019 0.00000 0.00000 0.00000 2.08931 A28 2.22658 0.00000 0.00000 0.00000 0.00000 2.22658 A29 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A30 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A31 2.15514 0.00000 0.00000 0.00000 0.00000 2.15515 A32 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 A33 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 A34 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A35 2.09254 0.00000 0.00000 0.00000 0.00000 2.09255 A36 2.08011 0.00000 0.00000 0.00000 0.00000 2.08010 A37 2.10227 0.00000 0.00000 0.00000 0.00000 2.10228 A38 2.08685 0.00000 0.00000 -0.00001 -0.00001 2.08685 A39 2.09405 0.00000 0.00000 0.00000 0.00001 2.09406 A40 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A41 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A42 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A44 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A45 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A46 2.11734 0.00000 0.00000 0.00000 0.00000 2.11734 A47 2.07721 0.00000 0.00000 0.00000 0.00000 2.07721 A48 2.08863 0.00000 0.00000 0.00000 0.00000 2.08864 D1 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D2 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D3 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D4 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D5 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D6 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D7 -3.13851 0.00000 0.00000 0.00000 -0.00001 -3.13852 D8 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D9 -0.00696 0.00000 0.00000 0.00000 0.00000 -0.00696 D10 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D11 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D12 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D13 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D14 -3.12611 0.00000 0.00000 -0.00001 -0.00001 -3.12612 D15 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D16 0.01502 0.00000 0.00000 -0.00001 -0.00001 0.01501 D17 -3.04928 0.00000 -0.00003 -0.00003 -0.00005 -3.04933 D18 0.09706 0.00000 -0.00002 -0.00003 -0.00005 0.09701 D19 0.09277 0.00000 -0.00003 -0.00003 -0.00005 0.09272 D20 -3.04408 0.00000 -0.00002 -0.00002 -0.00005 -3.04412 D21 -0.00268 0.00000 0.00000 -0.00001 -0.00001 -0.00269 D22 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14023 D23 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D24 -0.00712 0.00000 0.00000 0.00000 0.00001 -0.00711 D25 -0.00178 0.00000 0.00000 0.00001 0.00001 -0.00177 D26 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13966 D27 3.13574 0.00000 0.00000 0.00000 0.00001 3.13575 D28 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D29 3.09503 0.00102 -0.00001 0.00000 -0.00002 3.09501 D30 0.06850 -0.00102 0.00001 -0.00001 0.00000 0.06850 D31 -0.05142 0.00102 -0.00002 0.00000 -0.00002 -0.05144 D32 -3.07794 -0.00102 0.00000 -0.00001 -0.00001 -3.07795 D33 1.50796 -0.00403 0.00000 0.00000 0.00000 1.50796 D34 -1.74428 -0.00205 -0.00002 0.00000 -0.00002 -1.74430 D35 -1.74467 -0.00205 -0.00002 0.00000 -0.00002 -1.74469 D36 1.28627 -0.00007 -0.00004 0.00000 -0.00004 1.28623 D37 3.09413 0.00102 -0.00001 0.00000 -0.00001 3.09412 D38 -0.05319 0.00102 -0.00002 0.00000 -0.00001 -0.05321 D39 0.06725 -0.00102 0.00001 0.00000 0.00001 0.06725 D40 -3.08008 -0.00102 0.00000 0.00000 0.00001 -3.08007 D41 0.07563 0.00000 -0.00002 0.00005 0.00003 0.07566 D42 -3.06562 0.00000 -0.00002 0.00005 0.00003 -3.06559 D43 -3.06036 0.00000 -0.00001 0.00004 0.00003 -3.06033 D44 0.08157 0.00000 -0.00001 0.00004 0.00003 0.08160 D45 -3.13531 0.00000 0.00000 0.00001 0.00001 -3.13530 D46 0.01357 0.00000 0.00000 0.00001 0.00000 0.01357 D47 0.00595 0.00000 0.00000 0.00001 0.00000 0.00595 D48 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D49 3.13540 0.00000 0.00000 0.00000 0.00000 3.13541 D50 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00393 D51 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00586 D52 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D53 -0.00236 0.00000 0.00000 -0.00001 -0.00001 -0.00236 D54 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D55 3.13200 0.00000 0.00000 -0.00001 0.00000 3.13200 D56 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D57 -0.00152 0.00000 0.00000 0.00001 0.00000 -0.00152 D58 -3.13994 0.00000 0.00000 0.00001 0.00000 -3.13993 D59 3.13647 0.00000 0.00000 -0.00001 0.00000 3.13647 D60 -0.00195 0.00000 0.00000 -0.00001 0.00000 -0.00195 D61 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D63 3.14003 0.00000 0.00000 0.00000 0.00000 3.14004 D64 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D65 0.00216 0.00000 0.00000 0.00000 -0.00001 0.00215 D66 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D67 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D68 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.908266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.406 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4713 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3434 -DE/DX = 0.0 ! ! R14 R(10,28) 1.09 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4804 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0921 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3434 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0921 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4712 -DE/DX = 0.0 ! ! R20 R(13,25) 1.09 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0563 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7584 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1853 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3016 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6808 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0175 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8673 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6804 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4523 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9091 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8598 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2293 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4422 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5812 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9762 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4221 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3435 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2341 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5402 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8539 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6054 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2044 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.678 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 115.8148 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.181 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.8092 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.7089 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.5735 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.59 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8357 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4806 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6763 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8432 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9234 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8939 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1814 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4515 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5677 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9805 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4031 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2444 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3523 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0633 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1915 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7452 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3147 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0152 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1542 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9859 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9199 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0599 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1021 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8895 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8235 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0362 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3988 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6261 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7403 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2348 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3976 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.1131 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.6286 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.8608 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.7107 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.5609 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.3156 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.4128 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1538 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9215 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3599 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4078 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1021 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8897 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6646 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.123 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.3321 -DE/DX = 0.001 ! ! D30 D(3,10,11,27) 3.925 -DE/DX = -0.001 ! ! D31 D(28,10,11,12) -2.946 -DE/DX = 0.001 ! ! D32 D(28,10,11,27) -176.3531 -DE/DX = -0.001 ! ! D33 D(10,11,12,13) 86.3999 -DE/DX = -0.004 ! ! D34 D(10,11,12,26) -99.94 -DE/DX = -0.002 ! ! D35 D(27,11,12,13) -99.9622 -DE/DX = -0.002 ! ! D36 D(27,11,12,26) 73.6978 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.2808 -DE/DX = 0.001 ! ! D38 D(11,12,13,25) -3.0477 -DE/DX = 0.001 ! ! D39 D(26,12,13,14) 3.8531 -DE/DX = -0.001 ! ! D40 D(26,12,13,25) -176.4754 -DE/DX = -0.001 ! ! D41 D(12,13,14,15) 4.3332 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -175.6472 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -175.346 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 4.6735 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6398 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.7776 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.3408 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.2417 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.6454 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2248 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.3361 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7936 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1351 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9295 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.4505 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.344 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0869 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.905 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.7066 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1115 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0926 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8536 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9105 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0357 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1238 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9932 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9298 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01653840 RMS(Int)= 0.00369473 Iteration 2 RMS(Cart)= 0.00012348 RMS(Int)= 0.00369430 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00369430 Iteration 1 RMS(Cart)= 0.00843521 RMS(Int)= 0.00187630 Iteration 2 RMS(Cart)= 0.00429299 RMS(Int)= 0.00209750 Iteration 3 RMS(Cart)= 0.00218172 RMS(Int)= 0.00234939 Iteration 4 RMS(Cart)= 0.00110794 RMS(Int)= 0.00250238 Iteration 5 RMS(Cart)= 0.00056243 RMS(Int)= 0.00258522 Iteration 6 RMS(Cart)= 0.00028545 RMS(Int)= 0.00262845 Iteration 7 RMS(Cart)= 0.00014486 RMS(Int)= 0.00265068 Iteration 8 RMS(Cart)= 0.00007351 RMS(Int)= 0.00266203 Iteration 9 RMS(Cart)= 0.00003730 RMS(Int)= 0.00266781 Iteration 10 RMS(Cart)= 0.00001893 RMS(Int)= 0.00267074 Iteration 11 RMS(Cart)= 0.00000961 RMS(Int)= 0.00267224 Iteration 12 RMS(Cart)= 0.00000487 RMS(Int)= 0.00267299 Iteration 13 RMS(Cart)= 0.00000247 RMS(Int)= 0.00267338 Iteration 14 RMS(Cart)= 0.00000126 RMS(Int)= 0.00267357 Iteration 15 RMS(Cart)= 0.00000064 RMS(Int)= 0.00267367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445297 0.905722 -0.161600 2 6 0 0.428469 1.049239 1.224990 3 6 0 1.224413 0.238273 2.053022 4 6 0 2.036394 -0.733374 1.438152 5 6 0 2.054487 -0.878054 0.054157 6 6 0 1.260130 -0.058990 -0.754288 7 1 0 1.275540 -0.176083 -1.834475 8 1 0 2.688693 -1.636382 -0.397841 9 1 0 2.653414 -1.387161 2.047939 10 6 0 1.167861 0.444812 3.508623 11 6 0 1.916218 -0.153901 4.450019 12 6 0 1.848383 0.166754 5.893712 13 6 0 1.025861 -0.443162 6.763338 14 6 0 0.946958 -0.238530 8.218106 15 6 0 1.701024 0.729255 8.908150 16 6 0 1.589897 0.872152 10.287966 17 6 0 0.720801 0.054867 11.017371 18 6 0 -0.037704 -0.906534 10.349323 19 6 0 0.075068 -1.048301 8.967020 20 1 0 -0.519346 -1.800140 8.452602 21 1 0 -0.719044 -1.547051 10.903308 22 1 0 0.635533 0.170379 12.094455 23 1 0 2.181842 1.627589 10.798367 24 1 0 2.375887 1.381196 8.360788 25 1 0 0.323283 -1.175368 6.365220 26 1 0 2.613485 0.851248 6.266299 27 1 0 2.721543 -0.827194 4.148642 28 1 0 0.422982 1.168313 3.840086 29 1 0 -0.209390 1.803336 1.680720 30 1 0 -0.179300 1.547092 -0.777973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394099 0.000000 3 C 2.440709 1.405998 0.000000 4 C 2.788805 2.410097 1.407648 0.000000 5 C 2.412033 2.780151 2.435296 1.391655 0.000000 6 C 1.394956 2.416065 2.823230 2.421605 1.398374 7 H 2.158267 3.402833 3.909851 3.405813 2.160197 8 H 3.398666 3.867138 3.415432 2.147508 1.087006 9 H 3.874940 3.400539 2.164279 1.086274 2.143145 10 C 3.768963 2.475280 1.471269 2.535611 3.803869 11 C 4.955143 3.749901 2.525469 3.069458 4.457255 12 C 6.259515 4.959022 3.891703 4.549460 5.935866 13 C 7.078934 5.766925 4.763492 5.427983 6.801493 14 C 8.472335 7.129576 6.189717 6.884731 8.263515 15 C 9.157967 7.794404 6.889195 7.619227 9.005641 16 C 10.512121 9.138808 8.267388 9.005348 10.392782 17 C 11.214690 9.847079 8.980358 9.701214 11.083372 18 C 10.676941 9.343223 8.469483 9.151002 10.505642 19 C 9.342751 8.028922 7.125983 7.786516 9.131605 20 H 9.080568 7.826601 6.939053 7.541373 8.832256 21 H 11.393156 10.085998 9.235366 9.891597 11.218027 22 H 12.279569 10.906904 10.058915 10.785915 12.168871 23 H 11.120143 9.749788 8.906624 9.654477 11.033246 24 H 8.751249 7.404204 6.513070 7.246347 8.614385 25 H 6.851657 5.601955 4.626604 5.235084 6.550952 26 H 6.783945 5.498026 4.478501 5.114202 6.472532 27 H 5.173247 4.162562 2.787156 2.797317 4.148778 28 H 4.010355 2.617812 2.168148 3.462484 4.602465 29 H 2.151388 1.087758 2.154953 3.396657 3.867906 30 H 1.086918 2.151535 3.420226 3.875698 3.400526 6 7 8 9 10 6 C 0.000000 7 H 1.086625 0.000000 8 H 2.157780 2.488653 0.000000 9 H 3.399670 4.293995 2.458698 0.000000 10 C 4.293570 5.380131 4.680253 2.774273 0.000000 11 C 5.246358 6.317106 5.127983 2.798995 1.343399 12 C 6.677792 7.756969 6.598565 4.225245 2.495811 13 C 7.531080 8.605583 7.447904 5.076913 3.376659 14 C 8.979653 10.058144 8.900684 6.504022 4.763925 15 C 9.704557 10.789099 9.652626 7.242151 5.433236 16 C 11.086350 12.171738 11.031164 8.610088 6.805897 17 C 11.784558 12.865886 11.706408 9.287903 7.532145 18 C 11.211284 12.276120 11.111591 8.739914 7.076348 19 C 9.843116 10.902944 9.740508 7.391642 5.763478 20 H 9.537555 10.568024 9.415342 7.159376 5.685895 21 H 11.917676 12.965687 11.804094 9.477162 7.887287 22 H 12.865960 13.947930 12.788171 10.364857 8.606695 23 H 11.711445 12.793097 11.673281 9.267205 7.454360 24 H 9.295357 10.372043 9.269153 6.898759 5.087204 25 H 7.267143 8.315068 7.179602 4.910527 3.390934 26 H 7.207548 8.274543 7.113700 4.775629 3.140031 27 H 5.173450 6.189714 4.618048 2.175122 2.107498 28 H 4.828599 5.893633 5.564152 3.836283 1.090030 29 H 3.399561 4.298804 4.954893 4.302298 2.661511 30 H 2.156854 2.490400 4.301673 4.961843 4.626529 11 12 13 14 15 11 C 0.000000 12 C 1.480429 0.000000 13 C 2.495566 1.343424 0.000000 14 C 3.891672 2.525793 1.471207 0.000000 15 C 4.549857 3.070010 2.535868 1.407617 0.000000 16 C 5.936405 4.458013 3.804103 2.435428 1.391640 17 C 6.678527 5.247461 4.293937 2.823670 2.421663 18 C 6.259877 4.955981 3.768976 2.440876 2.788541 19 C 4.959141 3.750497 2.475160 1.405985 2.409752 20 H 4.966160 4.002840 2.661329 2.154916 3.396382 21 H 7.108475 5.884290 4.626297 3.420248 3.875430 22 H 7.757752 6.318246 5.380484 3.910278 3.405900 23 H 6.598923 5.128438 4.680360 3.415419 2.147350 24 H 4.226338 2.799928 2.775373 2.164650 1.086311 25 H 2.692365 2.085555 1.090064 2.167908 3.462983 26 H 2.189836 1.092124 2.107865 2.788275 2.797649 27 H 1.092107 2.189888 3.139977 4.478417 5.110470 28 H 2.085671 2.693003 3.392007 4.628263 5.245134 29 H 4.002250 4.966098 5.692591 6.945774 7.552422 30 H 5.883577 7.108320 7.892077 9.240473 9.900780 16 17 18 19 20 16 C 0.000000 17 C 1.398326 0.000000 18 C 2.411758 1.394959 0.000000 19 C 2.779883 2.416173 1.394123 0.000000 20 H 3.867637 3.399568 2.151293 1.087757 0.000000 21 H 3.400353 2.156921 1.086916 2.151413 2.471820 22 H 2.160254 1.086611 2.158350 3.402963 4.298812 23 H 1.087010 2.157790 3.398500 3.866874 4.954630 24 H 2.142644 3.399396 3.874713 3.400550 4.302523 25 H 4.602672 4.828459 4.009447 2.616700 2.336136 26 H 4.149937 5.175824 5.175875 4.164821 4.650205 27 H 6.469908 7.208359 6.787355 5.501771 5.474857 28 H 6.559311 7.269242 6.847436 5.596416 5.565519 29 H 8.842467 9.544394 9.083917 7.829618 7.677206 30 H 11.226781 11.923383 11.395484 10.087896 9.824618 21 22 23 24 25 21 H 0.000000 22 H 2.490638 0.000000 23 H 4.301685 2.488850 0.000000 24 H 4.961616 4.293621 2.457673 0.000000 25 H 4.671064 5.893443 5.564495 3.838163 0.000000 26 H 6.193500 6.192195 4.618296 2.173518 3.059735 27 H 7.614549 8.275418 7.108874 4.768505 3.284219 28 H 7.652877 8.317191 7.191815 4.929087 3.446604 29 H 9.825527 10.574797 9.427639 7.175316 5.576823 30 H 12.096172 12.971457 11.814953 9.490703 7.660913 26 27 28 29 30 26 H 0.000000 27 H 2.704314 0.000000 28 H 3.284105 3.059516 0.000000 29 H 5.468330 4.647654 2.337950 0.000000 30 H 7.609574 6.190610 4.672546 2.472193 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4246191 0.1440360 0.1437525 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0604997711 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002299 0.002861 -0.000107 Rot= 1.000000 -0.000150 0.000000 -0.000009 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101776231 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026847 0.000023842 -0.000008773 2 6 0.000010388 -0.000009855 0.000012493 3 6 -0.000115940 -0.000030311 -0.000028710 4 6 0.000004705 -0.000001423 0.000012126 5 6 -0.000012758 0.000015483 -0.000010773 6 6 0.000023093 -0.000024983 0.000017996 7 1 -0.000002771 -0.000003455 0.000003903 8 1 -0.000007446 0.000007936 0.000000864 9 1 -0.000037625 -0.000012566 -0.000003955 10 6 -0.002849928 -0.002826951 0.000475271 11 6 0.003630074 0.007613148 -0.001995697 12 6 0.003537734 -0.007561223 0.002320550 13 6 -0.002839724 0.002784086 -0.000735600 14 6 -0.000104613 0.000048132 0.000024122 15 6 0.000025546 -0.000004596 -0.000004711 16 6 0.000003852 -0.000016987 0.000015773 17 6 -0.000001073 0.000001068 -0.000023584 18 6 0.000010935 -0.000011384 0.000007523 19 6 -0.000002288 0.000017802 -0.000010579 20 1 -0.000008034 0.000019956 -0.000001652 21 1 0.000011690 0.000012119 -0.000005631 22 1 -0.000001493 0.000003161 -0.000003189 23 1 -0.000004833 -0.000010813 0.000000468 24 1 -0.000038733 0.000001815 -0.000004605 25 1 -0.000132019 0.000095092 0.000024041 26 1 -0.000488542 0.000809834 -0.000399696 27 1 -0.000517979 -0.000825277 0.000355343 28 1 -0.000130595 -0.000088122 -0.000041955 29 1 -0.000003747 -0.000018517 0.000000400 30 1 0.000015278 -0.000007012 0.000008237 ------------------------------------------------------------------- Cartesian Forces: Max 0.007613148 RMS 0.001434157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555188 RMS 0.000550715 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00078 0.00224 0.00911 0.01790 0.01892 Eigenvalues --- 0.02009 0.02042 0.02063 0.02069 0.02098 Eigenvalues --- 0.02108 0.02119 0.02136 0.02144 0.02166 Eigenvalues --- 0.02184 0.02282 0.02306 0.02370 0.02421 Eigenvalues --- 0.02501 0.02595 0.02730 0.02795 0.02854 Eigenvalues --- 0.03038 0.13044 0.13578 0.14934 0.15471 Eigenvalues --- 0.15659 0.15901 0.15960 0.15997 0.16000 Eigenvalues --- 0.16007 0.16054 0.16062 0.16095 0.16165 Eigenvalues --- 0.17395 0.20627 0.20958 0.21566 0.21966 Eigenvalues --- 0.22070 0.22185 0.22449 0.22989 0.23615 Eigenvalues --- 0.25877 0.27125 0.34599 0.34799 0.35029 Eigenvalues --- 0.35031 0.35076 0.35106 0.35150 0.35171 Eigenvalues --- 0.35184 0.35191 0.35196 0.35254 0.35268 Eigenvalues --- 0.35394 0.35693 0.37393 0.38719 0.40103 Eigenvalues --- 0.41514 0.41783 0.42237 0.42418 0.44590 Eigenvalues --- 0.45279 0.45393 0.46249 0.46665 0.47059 Eigenvalues --- 0.47783 0.56519 0.571651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.75065536D-04 EMin= 7.82818875D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02237905 RMS(Int)= 0.00023939 Iteration 2 RMS(Cart)= 0.00071159 RMS(Int)= 0.00006653 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006653 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00001 0.00000 -0.00002 -0.00002 2.63445 R2 2.63608 0.00000 0.00000 -0.00003 -0.00003 2.63605 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R4 2.65695 -0.00003 0.00000 -0.00015 -0.00015 2.65680 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.66007 -0.00002 0.00000 -0.00016 -0.00016 2.65991 R7 2.78030 0.00000 0.00000 0.00051 0.00051 2.78080 R8 2.62985 -0.00002 0.00000 0.00001 0.00001 2.62986 R9 2.05276 -0.00002 0.00000 -0.00007 -0.00007 2.05269 R10 2.64254 -0.00005 0.00000 -0.00014 -0.00014 2.64241 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R13 2.53866 0.00009 0.00000 -0.00093 -0.00093 2.53772 R14 2.05986 0.00002 0.00000 0.00007 0.00007 2.05993 R15 2.79761 0.00035 0.00000 0.00347 0.00347 2.80107 R16 2.06378 0.00003 0.00000 -0.00011 -0.00011 2.06367 R17 2.53870 0.00008 0.00000 -0.00085 -0.00085 2.53786 R18 2.06382 0.00003 0.00000 -0.00015 -0.00015 2.06366 R19 2.78018 0.00001 0.00000 0.00053 0.00053 2.78071 R20 2.05992 0.00001 0.00000 0.00006 0.00006 2.05999 R21 2.66001 -0.00002 0.00000 0.00009 0.00009 2.66010 R22 2.65693 -0.00003 0.00000 -0.00035 -0.00035 2.65657 R23 2.62982 0.00000 0.00000 -0.00021 -0.00021 2.62960 R24 2.05283 -0.00002 0.00000 -0.00009 -0.00009 2.05274 R25 2.64245 -0.00002 0.00000 0.00012 0.00012 2.64257 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63609 -0.00002 0.00000 -0.00027 -0.00027 2.63582 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63451 -0.00001 0.00000 0.00020 0.00020 2.63471 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05556 -0.00001 0.00000 -0.00004 -0.00004 2.05552 A1 2.09536 0.00001 0.00000 0.00000 0.00000 2.09536 A2 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A3 2.09764 -0.00001 0.00000 0.00000 0.00000 2.09765 A4 2.11711 -0.00001 0.00000 0.00006 0.00005 2.11717 A5 2.08881 0.00001 0.00000 -0.00006 -0.00006 2.08874 A6 2.07726 0.00000 0.00000 0.00001 0.00001 2.07727 A7 2.05719 0.00000 0.00000 -0.00006 -0.00006 2.05712 A8 2.07137 0.00006 0.00000 -0.00019 -0.00019 2.07118 A9 2.15463 -0.00007 0.00000 0.00025 0.00025 2.15488 A10 2.11024 0.00001 0.00000 0.00006 0.00006 2.11030 A11 2.09196 -0.00001 0.00000 0.00023 0.00023 2.09219 A12 2.08095 0.00000 0.00000 -0.00028 -0.00028 2.08067 A13 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A14 2.08707 0.00001 0.00000 -0.00008 -0.00008 2.08699 A15 2.09399 0.00000 0.00000 0.00007 0.00007 2.09406 A16 2.08432 0.00000 0.00000 -0.00006 -0.00006 2.08427 A17 2.10037 0.00000 0.00000 -0.00002 -0.00002 2.10035 A18 2.09848 0.00000 0.00000 0.00008 0.00008 2.09856 A19 2.22600 -0.00007 0.00000 0.00032 0.00032 2.22632 A20 2.00456 -0.00003 0.00000 -0.00085 -0.00085 2.00372 A21 2.05262 0.00010 0.00000 0.00052 0.00052 2.05314 A22 2.16677 0.00044 0.00000 0.00049 0.00016 2.16693 A23 2.08536 0.00039 0.00000 0.00428 0.00395 2.08932 A24 2.02243 -0.00050 0.00000 0.00109 0.00076 2.02318 A25 2.16636 0.00036 0.00000 -0.00023 -0.00055 2.16582 A26 2.02233 -0.00046 0.00000 0.00154 0.00121 2.02354 A27 2.08591 0.00043 0.00000 0.00445 0.00413 2.09004 A28 2.22657 0.00001 0.00000 0.00078 0.00078 2.22735 A29 2.05235 0.00005 0.00000 0.00019 0.00019 2.05254 A30 2.00425 -0.00006 0.00000 -0.00097 -0.00097 2.00328 A31 2.15513 -0.00001 0.00000 0.00025 0.00025 2.15538 A32 2.07129 0.00000 0.00000 -0.00023 -0.00023 2.07106 A33 2.05677 0.00001 0.00000 -0.00002 -0.00002 2.05675 A34 2.11049 0.00000 0.00000 0.00003 0.00003 2.11052 A35 2.09256 -0.00001 0.00000 0.00001 0.00001 2.09257 A36 2.08011 0.00002 0.00000 -0.00003 -0.00003 2.08008 A37 2.10228 -0.00001 0.00000 -0.00002 -0.00002 2.10226 A38 2.08683 0.00001 0.00000 0.00021 0.00021 2.08704 A39 2.09407 0.00000 0.00000 -0.00019 -0.00019 2.09389 A40 2.08399 0.00001 0.00000 0.00000 0.00000 2.08399 A41 2.09867 0.00000 0.00000 -0.00006 -0.00006 2.09861 A42 2.10052 0.00000 0.00000 0.00006 0.00006 2.10059 A43 2.09548 0.00000 0.00000 -0.00002 -0.00002 2.09546 A44 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09774 A45 2.08995 0.00000 0.00000 0.00003 0.00003 2.08998 A46 2.11734 0.00000 0.00000 0.00004 0.00004 2.11738 A47 2.07722 0.00000 0.00000 0.00004 0.00004 2.07726 A48 2.08862 0.00001 0.00000 -0.00008 -0.00008 2.08854 D1 0.00269 0.00001 0.00000 0.00005 0.00005 0.00274 D2 -3.14135 0.00001 0.00000 0.00055 0.00055 -3.14080 D3 -3.14019 0.00000 0.00000 -0.00015 -0.00015 -3.14034 D4 -0.00104 0.00000 0.00000 0.00035 0.00035 -0.00069 D5 0.00178 0.00000 0.00000 -0.00035 -0.00035 0.00142 D6 3.13967 -0.00001 0.00000 0.00000 0.00000 3.13967 D7 -3.13852 0.00001 0.00000 -0.00016 -0.00016 -3.13868 D8 -0.00063 0.00000 0.00000 0.00020 0.00020 -0.00044 D9 -0.00696 -0.00002 0.00000 0.00043 0.00043 -0.00653 D10 3.13507 -0.00002 0.00000 0.00121 0.00121 3.13628 D11 3.13706 -0.00001 0.00000 -0.00007 -0.00007 3.13699 D12 -0.00410 -0.00002 0.00000 0.00072 0.00072 -0.00338 D13 0.00694 0.00001 0.00000 -0.00061 -0.00061 0.00633 D14 -3.12612 0.00002 0.00000 -0.00125 -0.00125 -3.12737 D15 -3.13511 0.00001 0.00000 -0.00144 -0.00144 -3.13655 D16 0.01501 0.00002 0.00000 -0.00208 -0.00208 0.01294 D17 -3.04933 -0.00003 0.00000 -0.01028 -0.01028 -3.05961 D18 0.09701 0.00008 0.00000 -0.01011 -0.01011 0.08690 D19 0.09272 -0.00004 0.00000 -0.00945 -0.00945 0.08328 D20 -3.04412 0.00008 0.00000 -0.00928 -0.00928 -3.05340 D21 -0.00269 0.00000 0.00000 0.00032 0.00032 -0.00237 D22 -3.14023 0.00000 0.00000 -0.00007 -0.00007 -3.14030 D23 3.13042 -0.00001 0.00000 0.00096 0.00096 3.13138 D24 -0.00711 -0.00001 0.00000 0.00057 0.00057 -0.00654 D25 -0.00177 0.00000 0.00000 0.00017 0.00017 -0.00160 D26 -3.13966 0.00000 0.00000 -0.00018 -0.00018 -3.13985 D27 3.13575 0.00000 0.00000 0.00057 0.00057 3.13631 D28 -0.00215 0.00000 0.00000 0.00021 0.00021 -0.00193 D29 3.07917 0.00142 0.00000 0.02169 0.02173 3.10089 D30 0.08435 -0.00131 0.00000 -0.02802 -0.02806 0.05629 D31 -0.06729 0.00131 0.00000 0.02152 0.02155 -0.04574 D32 -3.06211 -0.00143 0.00000 -0.02820 -0.02824 -3.09034 D33 1.57080 -0.00456 0.00000 0.00000 0.00000 1.57080 D34 -1.71237 -0.00186 0.00000 0.04757 0.04756 -1.66481 D35 -1.71277 -0.00184 0.00000 0.04834 0.04833 -1.66445 D36 1.28725 0.00085 0.00000 0.09591 0.09588 1.38313 D37 3.07827 0.00139 0.00000 0.01972 0.01975 3.09802 D38 -0.06905 0.00129 0.00000 0.01901 0.01904 -0.05001 D39 0.08310 -0.00132 0.00000 -0.02925 -0.02928 0.05382 D40 -3.06423 -0.00143 0.00000 -0.02995 -0.02999 -3.09422 D41 0.07566 -0.00004 0.00000 -0.02207 -0.02207 0.05359 D42 -3.06559 -0.00003 0.00000 -0.02193 -0.02193 -3.08753 D43 -3.06033 0.00006 0.00000 -0.02138 -0.02138 -3.08171 D44 0.08160 0.00007 0.00000 -0.02124 -0.02124 0.06036 D45 -3.13530 0.00002 0.00000 -0.00125 -0.00125 -3.13655 D46 0.01357 0.00003 0.00000 -0.00294 -0.00294 0.01064 D47 0.00595 0.00001 0.00000 -0.00138 -0.00138 0.00457 D48 -3.12836 0.00002 0.00000 -0.00307 -0.00307 -3.13143 D49 3.13541 -0.00002 0.00000 0.00113 0.00113 3.13653 D50 -0.00393 -0.00002 0.00000 0.00051 0.00051 -0.00341 D51 -0.00586 -0.00001 0.00000 0.00126 0.00126 -0.00461 D52 3.13799 -0.00001 0.00000 0.00064 0.00064 3.13863 D53 -0.00236 0.00000 0.00000 0.00072 0.00072 -0.00165 D54 -3.14036 0.00000 0.00000 -0.00047 -0.00047 -3.14083 D55 3.13200 -0.00001 0.00000 0.00240 0.00240 3.13440 D56 -0.00600 -0.00001 0.00000 0.00122 0.00122 -0.00478 D57 -0.00152 0.00000 0.00000 0.00012 0.00012 -0.00140 D58 -3.13993 0.00000 0.00000 -0.00066 -0.00065 -3.14059 D59 3.13647 -0.00001 0.00000 0.00130 0.00130 3.13777 D60 -0.00195 0.00000 0.00000 0.00053 0.00053 -0.00142 D61 0.00162 0.00000 0.00000 -0.00024 -0.00024 0.00138 D62 -3.13904 0.00000 0.00000 -0.00057 -0.00057 -3.13961 D63 3.14004 0.00000 0.00000 0.00053 0.00053 3.14056 D64 -0.00062 0.00000 0.00000 0.00020 0.00020 -0.00043 D65 0.00215 0.00001 0.00000 -0.00046 -0.00046 0.00169 D66 3.14147 0.00000 0.00000 0.00016 0.00016 -3.14156 D67 -3.14037 0.00001 0.00000 -0.00013 -0.00013 -3.14050 D68 -0.00105 0.00000 0.00000 0.00048 0.00048 -0.00057 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.090774 0.001800 NO RMS Displacement 0.022881 0.001200 NO Predicted change in Energy=-8.958895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428477 0.899836 -0.151521 2 6 0 0.428663 1.051202 1.234329 3 6 0 1.234437 0.244786 2.057149 4 6 0 2.038960 -0.730143 1.437881 5 6 0 2.039954 -0.882854 0.054623 6 6 0 1.235727 -0.068478 -0.748659 7 1 0 1.237868 -0.191670 -1.828270 8 1 0 2.668819 -1.643618 -0.400708 9 1 0 2.664216 -1.379957 2.043444 10 6 0 1.194347 0.458837 3.512484 11 6 0 1.945725 -0.142176 4.449294 12 6 0 1.876197 0.168067 5.897059 13 6 0 1.057156 -0.452837 6.761489 14 6 0 0.960046 -0.244063 8.214850 15 6 0 1.708209 0.722963 8.912444 16 6 0 1.578374 0.870625 10.290009 17 6 0 0.696531 0.058410 11.009837 18 6 0 -0.055520 -0.902690 10.334400 19 6 0 0.075945 -1.049112 8.954128 20 1 0 -0.513714 -1.800666 8.433904 21 1 0 -0.746158 -1.539603 10.880919 22 1 0 0.597141 0.177264 12.085346 23 1 0 2.166319 1.624985 10.806559 24 1 0 2.394375 1.369468 8.372840 25 1 0 0.371319 -1.199141 6.360278 26 1 0 2.608018 0.889427 6.266705 27 1 0 2.725155 -0.845538 4.148725 28 1 0 0.459430 1.191151 3.846931 29 1 0 -0.203769 1.807744 1.693522 30 1 0 -0.203568 1.537782 -0.763792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394091 0.000000 3 C 2.440673 1.405920 0.000000 4 C 2.788670 2.409913 1.407564 0.000000 5 C 2.411915 2.780024 2.435270 1.391662 0.000000 6 C 1.394940 2.416046 2.823242 2.421557 1.398303 7 H 2.158237 3.402801 3.909857 3.405795 2.160177 8 H 3.398586 3.867002 3.415345 2.147456 1.086996 9 H 3.874772 3.400427 2.164312 1.086237 2.142947 10 C 3.769081 2.475311 1.471539 2.535946 3.804206 11 C 4.955333 3.749884 2.525476 3.069692 4.457647 12 C 6.262324 4.961486 3.893925 4.551653 5.938460 13 C 7.072104 5.762520 4.759088 5.420483 6.792117 14 C 8.460924 7.119533 6.183166 6.879509 8.256122 15 C 9.155570 7.790920 6.888264 7.621680 9.008312 16 C 10.504697 9.130159 8.263774 9.007485 10.394752 17 C 11.196239 9.829444 8.970770 9.697746 11.077341 18 C 10.650723 9.320055 8.455388 9.141372 10.491197 19 C 9.318558 8.008185 7.112285 7.774904 9.115161 20 H 9.049307 7.800968 6.921193 7.523729 8.807721 21 H 11.359813 10.057295 9.217685 9.878415 11.198322 22 H 12.259342 10.887457 10.048654 10.782891 12.163217 23 H 11.118698 9.745577 8.906488 9.661003 11.041256 24 H 8.760709 7.411050 6.519073 7.254539 8.625039 25 H 6.841966 5.598455 4.620262 5.218332 6.530365 26 H 6.778210 5.486399 4.474667 5.124878 6.484877 27 H 5.178144 4.167158 2.790293 2.798724 4.151212 28 H 4.009169 2.616529 2.167847 3.462630 4.602298 29 H 2.151329 1.087743 2.154878 3.396477 3.867764 30 H 1.086891 2.151503 3.420147 3.875536 3.400393 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157751 2.488716 0.000000 9 H 3.399470 4.293793 2.458336 0.000000 10 C 4.293846 5.380400 4.680540 2.774843 0.000000 11 C 5.246736 6.317540 5.128325 2.799365 1.342906 12 C 6.680698 7.759999 6.600934 4.227021 2.497131 13 C 7.522097 8.595628 7.437236 5.069728 3.377277 14 C 8.969466 10.047098 8.894184 6.502362 4.760379 15 C 9.704974 10.789843 9.657033 7.247026 5.430781 16 C 11.083840 12.169515 11.036391 8.616845 6.800874 17 C 11.771536 12.851949 11.704160 9.291765 7.524524 18 C 11.189166 12.251896 11.100160 8.738690 7.067847 19 C 9.820937 10.878666 9.725708 7.386891 5.756407 20 H 9.506865 10.534188 9.391674 7.149421 5.678309 21 H 11.888615 12.933552 11.787620 9.474023 7.877382 22 H 12.852232 13.933246 12.787064 10.370030 8.598249 23 H 11.715668 12.798482 11.684995 9.277379 7.450379 24 H 9.306551 10.384474 9.280579 6.906041 5.088454 25 H 7.250006 8.295675 7.154510 4.891333 3.396498 26 H 7.212218 8.280984 7.132630 4.794705 3.125637 27 H 5.177508 6.193870 4.619247 2.172907 2.109400 28 H 4.827913 5.892882 5.564149 3.837218 1.090065 29 H 3.399501 4.298720 4.954742 4.302235 2.661373 30 H 2.156819 2.490352 4.301598 4.961649 4.626536 11 12 13 14 15 11 C 0.000000 12 C 1.482265 0.000000 13 C 2.496459 1.342977 0.000000 14 C 3.893759 2.526131 1.471488 0.000000 15 C 4.552427 3.070615 2.536333 1.407667 0.000000 16 C 5.939248 4.458733 3.804428 2.435394 1.391527 17 C 6.681426 5.248251 4.294169 2.823630 2.421608 18 C 6.262415 4.956616 3.769100 2.440831 2.788449 19 C 4.961062 3.750746 2.475073 1.405798 2.409621 20 H 4.967550 4.002894 2.661062 2.154754 3.396270 21 H 7.110896 5.884874 4.626306 3.420158 3.875308 22 H 7.760800 6.319095 5.380715 3.910237 3.405814 23 H 6.601995 5.129324 4.680831 3.415463 2.147366 24 H 4.228541 2.800243 2.775860 2.164658 1.086262 25 H 2.692173 2.085303 1.090098 2.167535 3.463425 26 H 2.192218 1.092044 2.109894 2.792111 2.799518 27 H 1.092049 2.191985 3.124575 4.473339 5.117363 28 H 2.085587 2.693874 3.399208 4.624843 5.238136 29 H 4.002099 4.968352 5.690733 6.934846 7.546207 30 H 5.883705 7.111152 7.885546 9.227404 9.896887 16 17 18 19 20 16 C 0.000000 17 C 1.398389 0.000000 18 C 2.411685 1.394815 0.000000 19 C 2.779795 2.416127 1.394229 0.000000 20 H 3.867526 3.399454 2.151323 1.087734 0.000000 21 H 3.400267 2.156760 1.086886 2.151501 2.471855 22 H 2.160278 1.086611 2.158257 3.402964 4.298748 23 H 1.086997 2.157721 3.398330 3.866776 4.954509 24 H 2.142485 3.399310 3.874585 3.400373 4.302378 25 H 4.602575 4.827587 4.007957 2.614920 2.333460 26 H 4.153011 5.180896 5.181917 4.170320 4.656024 27 H 6.478866 7.211609 6.782183 5.491052 5.455759 28 H 6.547368 7.255794 6.836417 5.590107 5.562221 29 H 8.829146 9.521788 9.057218 7.807449 7.651760 30 H 11.216370 11.900297 11.364317 10.060225 9.789741 21 22 23 24 25 21 H 0.000000 22 H 2.490527 0.000000 23 H 4.301473 2.488677 0.000000 24 H 4.961462 4.293496 2.457700 0.000000 25 H 4.669139 5.892528 5.564811 3.839389 0.000000 26 H 6.200133 6.197369 4.620218 2.170688 3.061649 27 H 7.606194 8.280370 7.123380 4.781089 3.249085 28 H 7.641168 8.301711 7.179004 4.925409 3.469607 29 H 9.793221 10.549404 9.417970 7.180231 5.581281 30 H 12.056699 12.945752 11.810885 9.500299 7.653341 26 27 28 29 30 26 H 0.000000 27 H 2.740377 0.000000 28 H 3.250042 3.061485 0.000000 29 H 5.446417 4.652583 2.336063 0.000000 30 H 7.599557 6.196003 4.671026 2.472099 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4019635 0.1442922 0.1440658 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1686051720 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002837 0.001389 0.000277 Rot= 1.000000 -0.000054 -0.000029 0.000037 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101869325 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001277 -0.000017650 -0.000022105 2 6 0.000003566 0.000006759 0.000013101 3 6 -0.000031172 0.000017496 0.000036920 4 6 0.000013236 -0.000026070 -0.000019204 5 6 0.000004826 -0.000012283 0.000024487 6 6 -0.000006209 0.000022239 -0.000011305 7 1 0.000004922 -0.000002303 -0.000000389 8 1 -0.000004904 0.000004026 -0.000005935 9 1 0.000000895 0.000007371 0.000014453 10 6 -0.002205286 -0.002117377 0.000267706 11 6 0.002239379 0.004384996 -0.000709377 12 6 0.002263607 -0.004330537 0.000931654 13 6 -0.002243352 0.002055907 -0.000474467 14 6 0.000056704 0.000069643 -0.000051641 15 6 -0.000018256 -0.000029274 -0.000081298 16 6 -0.000020709 -0.000041035 0.000085135 17 6 0.000045236 0.000061488 0.000001986 18 6 -0.000022440 -0.000036692 -0.000058946 19 6 -0.000046979 -0.000019520 0.000077119 20 1 -0.000004027 -0.000003726 -0.000006742 21 1 -0.000006158 -0.000001378 -0.000004492 22 1 -0.000001947 0.000000681 -0.000002396 23 1 0.000004878 0.000006027 -0.000015793 24 1 0.000014191 -0.000000070 0.000003790 25 1 0.000014677 -0.000026193 0.000009267 26 1 -0.000038357 0.000033866 -0.000031948 27 1 -0.000035370 -0.000046241 0.000033128 28 1 0.000009820 0.000027727 -0.000004678 29 1 0.000004724 0.000006094 0.000003187 30 1 0.000005780 0.000006029 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384996 RMS 0.000872159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154972 RMS 0.000371801 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.31D-05 DEPred=-8.96D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 9.4145D-01 4.3663D-01 Trust test= 1.04D+00 RLast= 1.46D-01 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00223 0.00866 0.01791 0.01892 Eigenvalues --- 0.02009 0.02035 0.02063 0.02067 0.02098 Eigenvalues --- 0.02108 0.02118 0.02137 0.02144 0.02166 Eigenvalues --- 0.02184 0.02281 0.02306 0.02371 0.02422 Eigenvalues --- 0.02499 0.02597 0.02732 0.02795 0.02853 Eigenvalues --- 0.03042 0.13126 0.13617 0.14936 0.15473 Eigenvalues --- 0.15660 0.15907 0.15963 0.15998 0.16000 Eigenvalues --- 0.16007 0.16057 0.16072 0.16097 0.16175 Eigenvalues --- 0.17369 0.20619 0.20965 0.21566 0.21966 Eigenvalues --- 0.22070 0.22185 0.22446 0.22989 0.23614 Eigenvalues --- 0.25878 0.27123 0.34608 0.34799 0.35029 Eigenvalues --- 0.35032 0.35077 0.35106 0.35151 0.35171 Eigenvalues --- 0.35185 0.35193 0.35196 0.35254 0.35275 Eigenvalues --- 0.35395 0.35708 0.37401 0.38709 0.40118 Eigenvalues --- 0.41515 0.41784 0.42233 0.42417 0.44591 Eigenvalues --- 0.45279 0.45393 0.46249 0.46665 0.47059 Eigenvalues --- 0.47783 0.56519 0.571471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.43463419D-07 EMin= 7.78093140D-04 Quartic linear search produced a step of 0.08035. Iteration 1 RMS(Cart)= 0.00987953 RMS(Int)= 0.00002718 Iteration 2 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 0.00003 0.00000 0.00008 0.00008 2.63453 R2 2.63605 0.00000 0.00000 -0.00006 -0.00006 2.63599 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65680 0.00000 -0.00001 0.00001 -0.00001 2.65680 R5 2.05554 0.00000 0.00000 0.00001 0.00001 2.05554 R6 2.65991 0.00001 -0.00001 0.00010 0.00009 2.66000 R7 2.78080 -0.00003 0.00004 -0.00011 -0.00007 2.78073 R8 2.62986 -0.00001 0.00000 -0.00006 -0.00006 2.62980 R9 2.05269 0.00000 -0.00001 0.00000 -0.00001 2.05268 R10 2.64241 0.00001 -0.00001 0.00009 0.00007 2.64248 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53772 0.00010 -0.00007 0.00019 0.00012 2.53784 R14 2.05993 0.00001 0.00001 0.00003 0.00004 2.05996 R15 2.80107 -0.00010 0.00028 -0.00039 -0.00011 2.80096 R16 2.06367 -0.00001 -0.00001 -0.00002 -0.00003 2.06365 R17 2.53786 0.00008 -0.00007 0.00015 0.00008 2.53794 R18 2.06366 -0.00001 -0.00001 -0.00005 -0.00006 2.06361 R19 2.78071 -0.00005 0.00004 -0.00015 -0.00011 2.78060 R20 2.05999 0.00000 0.00001 0.00000 0.00001 2.05999 R21 2.66010 -0.00004 0.00001 -0.00014 -0.00014 2.65997 R22 2.65657 0.00006 -0.00003 0.00022 0.00019 2.65676 R23 2.62960 0.00004 -0.00002 0.00016 0.00014 2.62974 R24 2.05274 0.00001 -0.00001 0.00002 0.00001 2.05275 R25 2.64257 -0.00003 0.00001 -0.00014 -0.00013 2.64244 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63582 0.00005 -0.00002 0.00016 0.00014 2.63596 R28 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05339 R29 2.63471 -0.00004 0.00002 -0.00014 -0.00012 2.63459 R30 2.05392 0.00000 0.00000 0.00001 0.00000 2.05392 R31 2.05552 0.00001 0.00000 0.00003 0.00002 2.05554 A1 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09535 A2 2.09018 0.00000 0.00000 0.00001 0.00001 2.09019 A3 2.09765 0.00000 0.00000 0.00001 0.00001 2.09765 A4 2.11717 -0.00001 0.00000 0.00003 0.00003 2.11720 A5 2.08874 0.00001 -0.00001 0.00001 0.00001 2.08875 A6 2.07727 0.00000 0.00000 -0.00004 -0.00004 2.07723 A7 2.05712 0.00000 -0.00001 -0.00003 -0.00003 2.05709 A8 2.07118 0.00004 -0.00002 -0.00004 -0.00005 2.07113 A9 2.15488 -0.00004 0.00002 0.00006 0.00008 2.15496 A10 2.11030 0.00000 0.00000 -0.00001 0.00000 2.11030 A11 2.09219 -0.00002 0.00002 -0.00005 -0.00003 2.09215 A12 2.08067 0.00002 -0.00002 0.00007 0.00004 2.08071 A13 2.10213 0.00000 0.00000 0.00003 0.00003 2.10215 A14 2.08699 0.00001 -0.00001 0.00008 0.00007 2.08706 A15 2.09406 -0.00001 0.00001 -0.00011 -0.00010 2.09396 A16 2.08427 0.00000 0.00000 0.00000 0.00000 2.08426 A17 2.10035 0.00001 0.00000 0.00007 0.00006 2.10042 A18 2.09856 -0.00001 0.00001 -0.00007 -0.00006 2.09850 A19 2.22632 -0.00004 0.00003 0.00024 0.00026 2.22658 A20 2.00372 0.00001 -0.00007 -0.00009 -0.00015 2.00356 A21 2.05314 0.00003 0.00004 -0.00015 -0.00011 2.05303 A22 2.16693 0.00008 0.00001 -0.00011 -0.00013 2.16680 A23 2.08932 0.00013 0.00032 0.00014 0.00042 2.08974 A24 2.02318 -0.00008 0.00006 0.00002 0.00005 2.02324 A25 2.16582 0.00008 -0.00004 0.00010 0.00003 2.16584 A26 2.02354 -0.00008 0.00010 0.00003 0.00010 2.02364 A27 2.09004 0.00013 0.00033 -0.00007 0.00024 2.09027 A28 2.22735 -0.00006 0.00006 -0.00008 -0.00002 2.22733 A29 2.05254 0.00004 0.00002 0.00006 0.00007 2.05261 A30 2.00328 0.00002 -0.00008 0.00002 -0.00006 2.00323 A31 2.15538 -0.00002 0.00002 0.00018 0.00020 2.15558 A32 2.07106 0.00001 -0.00002 -0.00010 -0.00012 2.07094 A33 2.05675 0.00001 0.00000 -0.00008 -0.00008 2.05666 A34 2.11052 0.00000 0.00000 0.00002 0.00002 2.11054 A35 2.09257 0.00001 0.00000 0.00024 0.00024 2.09281 A36 2.08008 -0.00001 0.00000 -0.00025 -0.00025 2.07983 A37 2.10226 0.00000 0.00000 0.00006 0.00006 2.10232 A38 2.08704 -0.00002 0.00002 -0.00024 -0.00022 2.08681 A39 2.09389 0.00002 -0.00002 0.00018 0.00016 2.09405 A40 2.08399 0.00000 0.00000 -0.00005 -0.00005 2.08393 A41 2.09861 0.00000 0.00000 0.00005 0.00004 2.09865 A42 2.10059 0.00000 0.00000 0.00001 0.00001 2.10060 A43 2.09546 0.00000 0.00000 -0.00001 -0.00001 2.09546 A44 2.09774 0.00001 0.00000 0.00005 0.00005 2.09779 A45 2.08998 0.00000 0.00000 -0.00004 -0.00004 2.08994 A46 2.11738 0.00000 0.00000 0.00006 0.00007 2.11745 A47 2.07726 0.00000 0.00000 -0.00007 -0.00006 2.07720 A48 2.08854 0.00001 -0.00001 0.00000 0.00000 2.08854 D1 0.00274 0.00000 0.00000 -0.00042 -0.00041 0.00232 D2 -3.14080 0.00000 0.00004 -0.00026 -0.00022 -3.14102 D3 -3.14034 0.00000 -0.00001 -0.00008 -0.00009 -3.14043 D4 -0.00069 0.00000 0.00003 0.00008 0.00011 -0.00058 D5 0.00142 0.00000 -0.00003 -0.00003 -0.00006 0.00137 D6 3.13967 0.00000 0.00000 0.00030 0.00030 3.13996 D7 -3.13868 0.00000 -0.00001 -0.00037 -0.00038 -3.13906 D8 -0.00044 0.00000 0.00002 -0.00005 -0.00003 -0.00047 D9 -0.00653 0.00000 0.00003 0.00074 0.00077 -0.00576 D10 3.13628 0.00000 0.00010 0.00047 0.00056 3.13685 D11 3.13699 0.00000 -0.00001 0.00058 0.00057 3.13757 D12 -0.00338 0.00000 0.00006 0.00031 0.00037 -0.00301 D13 0.00633 0.00000 -0.00005 -0.00063 -0.00067 0.00565 D14 -3.12737 0.00000 -0.00010 -0.00158 -0.00168 -3.12905 D15 -3.13655 0.00000 -0.00012 -0.00034 -0.00046 -3.13700 D16 0.01294 0.00000 -0.00017 -0.00129 -0.00146 0.01148 D17 -3.05961 0.00000 -0.00083 -0.00884 -0.00967 -3.06927 D18 0.08690 -0.00001 -0.00081 -0.00868 -0.00950 0.07740 D19 0.08328 0.00000 -0.00076 -0.00913 -0.00988 0.07339 D20 -3.05340 -0.00001 -0.00075 -0.00897 -0.00972 -3.06312 D21 -0.00237 0.00000 0.00003 0.00020 0.00023 -0.00215 D22 -3.14030 0.00000 -0.00001 -0.00024 -0.00024 -3.14054 D23 3.13138 0.00000 0.00008 0.00115 0.00122 3.13260 D24 -0.00654 0.00000 0.00005 0.00071 0.00075 -0.00579 D25 -0.00160 0.00000 0.00001 0.00013 0.00015 -0.00145 D26 -3.13985 0.00000 -0.00001 -0.00019 -0.00020 -3.14005 D27 3.13631 0.00000 0.00005 0.00057 0.00062 3.13693 D28 -0.00193 0.00000 0.00002 0.00025 0.00027 -0.00167 D29 3.10089 0.00083 0.00175 0.00019 0.00194 3.10283 D30 0.05629 -0.00080 -0.00225 -0.00039 -0.00264 0.05365 D31 -0.04574 0.00083 0.00173 0.00003 0.00176 -0.04397 D32 -3.09034 -0.00080 -0.00227 -0.00054 -0.00282 -3.09316 D33 1.57080 -0.00315 0.00000 0.00000 0.00000 1.57080 D34 -1.66481 -0.00157 0.00382 0.00079 0.00461 -1.66020 D35 -1.66445 -0.00157 0.00388 0.00056 0.00444 -1.66001 D36 1.38313 0.00001 0.00770 0.00135 0.00906 1.39219 D37 3.09802 0.00082 0.00159 0.00057 0.00216 3.10018 D38 -0.05001 0.00083 0.00153 0.00047 0.00201 -0.04801 D39 0.05382 -0.00081 -0.00235 -0.00026 -0.00261 0.05121 D40 -3.09422 -0.00080 -0.00241 -0.00036 -0.00277 -3.09698 D41 0.05359 -0.00001 -0.00177 -0.00818 -0.00996 0.04363 D42 -3.08753 0.00000 -0.00176 -0.00807 -0.00983 -3.09736 D43 -3.08171 -0.00001 -0.00172 -0.00808 -0.00980 -3.09152 D44 0.06036 -0.00001 -0.00171 -0.00797 -0.00968 0.05068 D45 -3.13655 0.00000 -0.00010 -0.00046 -0.00056 -3.13711 D46 0.01064 0.00000 -0.00024 -0.00129 -0.00153 0.00911 D47 0.00457 0.00000 -0.00011 -0.00057 -0.00069 0.00389 D48 -3.13143 0.00000 -0.00025 -0.00140 -0.00165 -3.13308 D49 3.13653 0.00000 0.00009 0.00056 0.00065 3.13718 D50 -0.00341 0.00000 0.00004 0.00036 0.00040 -0.00301 D51 -0.00461 0.00000 0.00010 0.00066 0.00077 -0.00384 D52 3.13863 0.00000 0.00005 0.00046 0.00052 3.13915 D53 -0.00165 0.00000 0.00006 0.00007 0.00013 -0.00151 D54 -3.14083 0.00000 -0.00004 -0.00001 -0.00004 -3.14087 D55 3.13440 0.00000 0.00019 0.00090 0.00109 3.13549 D56 -0.00478 0.00001 0.00010 0.00082 0.00092 -0.00387 D57 -0.00140 0.00001 0.00001 0.00036 0.00037 -0.00103 D58 -3.14059 0.00000 -0.00005 0.00004 -0.00001 -3.14060 D59 3.13777 0.00000 0.00010 0.00043 0.00054 3.13831 D60 -0.00142 0.00000 0.00004 0.00012 0.00016 -0.00125 D61 0.00138 0.00000 -0.00002 -0.00027 -0.00029 0.00109 D62 -3.13961 0.00000 -0.00005 -0.00030 -0.00035 -3.13996 D63 3.14056 0.00000 0.00004 0.00005 0.00009 3.14066 D64 -0.00043 0.00000 0.00002 0.00001 0.00003 -0.00040 D65 0.00169 0.00000 -0.00004 -0.00025 -0.00029 0.00140 D66 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14159 D67 -3.14050 0.00000 -0.00001 -0.00022 -0.00023 -3.14073 D68 -0.00057 0.00000 0.00004 -0.00001 0.00003 -0.00054 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.031722 0.001800 NO RMS Displacement 0.009884 0.001200 NO Predicted change in Energy=-9.186973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418543 0.892543 -0.149064 2 6 0 0.421537 1.044802 1.236726 3 6 0 1.236023 0.245337 2.057744 4 6 0 2.047174 -0.722987 1.436657 5 6 0 2.045453 -0.876489 0.053518 6 6 0 1.232057 -0.069387 -0.747940 7 1 0 1.232317 -0.193130 -1.827491 8 1 0 2.679688 -1.631871 -0.403311 9 1 0 2.680483 -1.366359 2.040721 10 6 0 1.197828 0.459599 3.513062 11 6 0 1.949325 -0.142134 4.449402 12 6 0 1.879717 0.167080 5.897322 13 6 0 1.060675 -0.454489 6.761336 14 6 0 0.961793 -0.244921 8.214406 15 6 0 1.716171 0.715680 8.914037 16 6 0 1.583572 0.864699 10.291267 17 6 0 0.692833 0.060216 11.008682 18 6 0 -0.065106 -0.894938 10.331240 19 6 0 0.069196 -1.042778 8.951457 20 1 0 -0.525040 -1.789659 8.429685 21 1 0 -0.762493 -1.526110 10.875850 22 1 0 0.591342 0.180111 12.083873 23 1 0 2.176618 1.614087 10.809223 24 1 0 2.410201 1.355669 8.376715 25 1 0 0.376205 -1.201960 6.359951 26 1 0 2.608503 0.891579 6.266734 27 1 0 2.726015 -0.848526 4.148897 28 1 0 0.464069 1.192833 3.848100 29 1 0 -0.215667 1.796489 1.697304 30 1 0 -0.220355 1.525014 -0.759903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394133 0.000000 3 C 2.440728 1.405917 0.000000 4 C 2.788707 2.409927 1.407610 0.000000 5 C 2.411918 2.780008 2.435281 1.391632 0.000000 6 C 1.394907 2.416041 2.823283 2.421585 1.398343 7 H 2.158247 3.402832 3.909900 3.405790 2.160177 8 H 3.398541 3.866982 3.415388 2.147471 1.086991 9 H 3.874812 3.400433 2.164329 1.086233 2.142945 10 C 3.769070 2.475237 1.471501 2.536011 3.804213 11 C 4.955779 3.750233 2.525661 3.069787 4.457837 12 C 6.262596 4.961637 3.893947 4.551679 5.938564 13 C 7.069686 5.760008 4.758601 5.421944 6.792841 14 C 8.457930 7.116409 6.182236 6.880732 8.256711 15 C 9.157234 7.792658 6.889160 7.621715 9.008453 16 C 10.505170 9.130580 8.264097 9.007763 10.395027 17 C 11.192109 9.825179 8.969315 9.699036 11.078023 18 C 10.642640 9.311799 8.452449 9.143571 10.492205 19 C 9.310585 7.999951 7.109431 7.777331 9.116280 20 H 9.037671 7.789021 6.916949 7.527052 8.809170 21 H 11.348721 10.046105 9.213636 9.881174 11.199528 22 H 12.254884 10.882883 10.047046 10.784166 12.163893 23 H 11.121848 9.748697 8.907669 9.660417 11.041076 24 H 8.767559 7.418279 6.522340 7.253757 8.625031 25 H 6.837837 5.594411 4.619842 5.221147 6.531724 26 H 6.779262 5.487010 4.474028 5.123627 6.484376 27 H 5.179597 4.168459 2.790974 2.798719 4.151635 28 H 4.008687 2.615913 2.167726 3.462895 4.602360 29 H 2.151376 1.087747 2.154853 3.396490 3.867752 30 H 1.086892 2.151547 3.420196 3.875573 3.400405 6 7 8 9 10 6 C 0.000000 7 H 1.086620 0.000000 8 H 2.157721 2.488603 0.000000 9 H 3.399515 4.293800 2.458413 0.000000 10 C 4.293848 5.380404 4.680613 2.774919 0.000000 11 C 5.247106 6.317918 5.128506 2.799118 1.342968 12 C 6.680934 7.760258 6.601072 4.226822 2.497045 13 C 7.521096 8.594517 7.439059 5.073410 3.377226 14 C 8.968137 10.045673 8.896058 6.505836 4.759695 15 C 9.705900 10.790759 9.656725 7.246189 5.431832 16 C 11.084231 12.169909 11.036682 8.616980 6.801248 17 C 11.769694 12.850002 11.706594 9.295708 7.523221 18 C 11.185364 12.247880 11.104394 8.746039 7.065219 19 C 9.817231 10.874763 9.730025 7.394714 5.753876 20 H 9.501343 10.528384 9.397713 7.160546 5.674559 21 H 11.883297 12.927915 11.793188 9.483623 7.873789 22 H 12.850221 13.931124 12.789615 10.374053 8.596787 23 H 11.717264 12.800167 11.683760 9.274888 7.451499 24 H 9.310109 10.388070 9.278301 6.901253 5.091946 25 H 7.248263 8.293665 7.157694 4.898211 3.397149 26 H 7.212746 8.281724 7.131786 4.791936 3.123991 27 H 5.178608 6.194989 4.619349 2.171320 2.109699 28 H 4.827689 5.892659 5.564389 3.837782 1.090085 29 H 3.399502 4.298770 4.954727 4.302235 2.661244 30 H 2.156793 2.490385 4.301550 4.961692 4.626508 11 12 13 14 15 11 C 0.000000 12 C 1.482204 0.000000 13 C 2.496458 1.343018 0.000000 14 C 3.893718 2.526105 1.471431 0.000000 15 C 4.552271 3.070551 2.536354 1.407595 0.000000 16 C 5.939266 4.458826 3.804483 2.435410 1.391601 17 C 6.681607 5.248439 4.294203 2.823726 2.421650 18 C 6.262640 4.956798 3.769031 2.440908 2.788458 19 C 4.961304 3.750931 2.475024 1.405898 2.409585 20 H 4.967844 4.003067 2.660932 2.154816 3.396225 21 H 7.111159 5.885058 4.626180 3.420218 3.875320 22 H 7.760999 6.319296 5.380743 3.910328 3.405868 23 H 6.601764 5.129206 4.680782 3.415375 2.147295 24 H 4.228428 2.800276 2.776209 2.164744 1.086268 25 H 2.692236 2.085388 1.090102 2.167450 3.463554 26 H 2.192208 1.092014 2.110048 2.792260 2.799181 27 H 1.092035 2.191954 3.123052 4.472715 5.115963 28 H 2.085590 2.693611 3.399493 4.623796 5.240148 29 H 4.002436 4.968477 5.686860 6.930107 7.548602 30 H 5.884195 7.111464 7.882163 9.223251 9.899003 16 17 18 19 20 16 C 0.000000 17 C 1.398318 0.000000 18 C 2.411651 1.394890 0.000000 19 C 2.779729 2.416131 1.394164 0.000000 20 H 3.867473 3.399481 2.151273 1.087747 0.000000 21 H 3.400254 2.156860 1.086889 2.151419 2.471753 22 H 2.160235 1.086606 2.158328 3.402959 4.298767 23 H 1.086997 2.157757 3.398382 3.866710 4.954456 24 H 2.142400 3.399235 3.874602 3.400467 4.302502 25 H 4.602615 4.827425 4.007512 2.614478 2.332687 26 H 4.153081 5.181412 5.182667 4.171038 4.656875 27 H 6.478350 7.212231 6.783352 5.491903 5.457127 28 H 6.547928 7.253212 6.831538 5.585529 5.555584 29 H 8.829592 9.515344 9.044960 7.795212 7.634208 30 H 11.216886 11.894500 11.353136 10.049274 9.773864 21 22 23 24 25 21 H 0.000000 22 H 2.490659 0.000000 23 H 4.301586 2.488798 0.000000 24 H 4.961483 4.293391 2.457323 0.000000 25 H 4.668517 5.892342 5.564856 3.840044 0.000000 26 H 6.201031 6.197922 4.619821 2.169498 3.061821 27 H 7.607936 8.281230 7.122235 4.778352 3.245809 28 H 7.634551 8.298781 7.181052 4.931764 3.471621 29 H 9.776728 10.542522 9.422493 7.190552 5.575060 30 H 12.041346 12.939482 11.815163 9.509273 7.647522 26 27 28 29 30 26 H 0.000000 27 H 2.743539 0.000000 28 H 3.246404 3.061703 0.000000 29 H 5.447430 4.654021 2.335030 0.000000 30 H 7.601138 6.197669 4.670382 2.472162 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3986116 0.1442693 0.1441681 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1838432363 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000293 -0.000053 0.000008 Rot= 1.000000 0.000003 -0.000001 0.000014 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101870365 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003687 0.000000295 0.000002769 2 6 0.000003141 0.000003198 -0.000001437 3 6 -0.000000523 -0.000002740 0.000005218 4 6 0.000002407 0.000001732 -0.000004304 5 6 0.000000667 -0.000001574 0.000004594 6 6 -0.000002139 0.000004337 -0.000000940 7 1 0.000000710 0.000000974 0.000000720 8 1 -0.000001446 -0.000002381 0.000000488 9 1 -0.000001252 -0.000002928 0.000001521 10 6 -0.002072820 -0.002051797 0.000333513 11 6 0.002072081 0.004122540 -0.000773375 12 6 0.002084363 -0.004069745 0.000962697 13 6 -0.002087201 0.002000180 -0.000521322 14 6 0.000004290 0.000007626 -0.000005132 15 6 0.000001476 -0.000006241 -0.000009305 16 6 -0.000003620 -0.000005318 0.000008869 17 6 0.000003712 0.000007989 0.000000012 18 6 -0.000002968 -0.000003702 -0.000012816 19 6 -0.000007325 -0.000003782 0.000015362 20 1 -0.000001975 0.000003716 -0.000002390 21 1 -0.000002510 0.000002766 0.000000688 22 1 -0.000001220 -0.000001808 0.000000188 23 1 0.000001418 -0.000002303 0.000000792 24 1 0.000003624 -0.000003834 -0.000003962 25 1 0.000000103 -0.000000853 -0.000001530 26 1 -0.000001070 -0.000002148 0.000002377 27 1 -0.000003049 -0.000001241 -0.000002730 28 1 0.000003998 0.000001175 -0.000001570 29 1 0.000001565 0.000001918 -0.000000866 30 1 0.000001878 0.000003946 0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004122540 RMS 0.000823063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034704 RMS 0.000357017 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-06 DEPred=-9.19D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 9.4145D-01 9.2485D-02 Trust test= 1.13D+00 RLast= 3.08D-02 DXMaxT set to 5.60D-01 ITU= 1 1 0 Eigenvalues --- 0.00067 0.00219 0.00909 0.01791 0.01892 Eigenvalues --- 0.02009 0.02034 0.02063 0.02067 0.02098 Eigenvalues --- 0.02108 0.02118 0.02137 0.02144 0.02166 Eigenvalues --- 0.02185 0.02280 0.02306 0.02371 0.02422 Eigenvalues --- 0.02499 0.02597 0.02732 0.02797 0.02854 Eigenvalues --- 0.03045 0.13160 0.13678 0.14931 0.15467 Eigenvalues --- 0.15662 0.15907 0.15964 0.15997 0.16000 Eigenvalues --- 0.16007 0.16061 0.16076 0.16097 0.16176 Eigenvalues --- 0.17344 0.20611 0.20889 0.21567 0.21964 Eigenvalues --- 0.22070 0.22182 0.22444 0.22989 0.23621 Eigenvalues --- 0.25822 0.27164 0.34596 0.34798 0.35027 Eigenvalues --- 0.35034 0.35078 0.35108 0.35149 0.35172 Eigenvalues --- 0.35186 0.35190 0.35196 0.35254 0.35267 Eigenvalues --- 0.35398 0.35688 0.37420 0.38643 0.40108 Eigenvalues --- 0.41502 0.41774 0.42224 0.42413 0.44583 Eigenvalues --- 0.45282 0.45393 0.46247 0.46666 0.47059 Eigenvalues --- 0.47793 0.56521 0.572441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.95942598D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12953 -0.12953 Iteration 1 RMS(Cart)= 0.00353862 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.00001 0.00001 -0.00002 -0.00001 2.63452 R2 2.63599 0.00000 -0.00001 -0.00001 -0.00002 2.63597 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65680 0.00000 0.00000 0.00000 -0.00001 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66000 0.00000 0.00001 0.00001 0.00002 2.66002 R7 2.78073 -0.00001 -0.00001 -0.00002 -0.00003 2.78071 R8 2.62980 0.00000 -0.00001 -0.00002 -0.00002 2.62978 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.64248 0.00000 0.00001 0.00001 0.00002 2.64251 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53784 0.00000 0.00002 -0.00002 0.00000 2.53784 R14 2.05996 0.00000 0.00000 -0.00001 0.00000 2.05996 R15 2.80096 -0.00001 -0.00001 0.00000 -0.00001 2.80095 R16 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R17 2.53794 0.00000 0.00001 -0.00001 0.00000 2.53794 R18 2.06361 0.00000 -0.00001 0.00000 -0.00001 2.06360 R19 2.78060 -0.00001 -0.00001 0.00000 -0.00002 2.78058 R20 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R21 2.65997 -0.00001 -0.00002 -0.00001 -0.00003 2.65994 R22 2.65676 0.00001 0.00002 0.00001 0.00004 2.65680 R23 2.62974 0.00001 0.00002 0.00001 0.00003 2.62977 R24 2.05275 0.00000 0.00000 0.00000 0.00001 2.05275 R25 2.64244 0.00000 -0.00002 -0.00001 -0.00003 2.64241 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63596 0.00001 0.00002 0.00000 0.00002 2.63598 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63459 -0.00001 -0.00002 -0.00002 -0.00004 2.63455 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09535 0.00000 0.00000 0.00000 -0.00001 2.09534 A2 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09017 A3 2.09765 0.00000 0.00000 0.00002 0.00002 2.09767 A4 2.11720 0.00000 0.00000 0.00001 0.00001 2.11721 A5 2.08875 0.00000 0.00000 -0.00001 -0.00001 2.08874 A6 2.07723 0.00000 -0.00001 0.00000 0.00000 2.07723 A7 2.05709 0.00000 0.00000 0.00000 -0.00001 2.05709 A8 2.07113 0.00000 -0.00001 -0.00006 -0.00007 2.07106 A9 2.15496 0.00000 0.00001 0.00006 0.00007 2.15504 A10 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A11 2.09215 0.00000 0.00000 0.00002 0.00002 2.09217 A12 2.08071 0.00000 0.00001 -0.00002 -0.00001 2.08070 A13 2.10215 0.00000 0.00000 0.00000 0.00000 2.10216 A14 2.08706 0.00000 0.00001 -0.00001 0.00000 2.08707 A15 2.09396 0.00000 -0.00001 0.00001 -0.00001 2.09396 A16 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A17 2.10042 0.00000 0.00001 0.00001 0.00001 2.10043 A18 2.09850 0.00000 -0.00001 -0.00001 -0.00001 2.09849 A19 2.22658 -0.00001 0.00003 0.00006 0.00010 2.22668 A20 2.00356 0.00000 -0.00002 -0.00004 -0.00006 2.00351 A21 2.05303 0.00001 -0.00001 -0.00003 -0.00004 2.05299 A22 2.16680 0.00004 -0.00002 -0.00002 -0.00004 2.16676 A23 2.08974 0.00011 0.00006 -0.00001 0.00004 2.08978 A24 2.02324 -0.00003 0.00001 0.00002 0.00003 2.02326 A25 2.16584 0.00004 0.00000 0.00003 0.00003 2.16587 A26 2.02364 -0.00004 0.00001 -0.00001 0.00001 2.02365 A27 2.09027 0.00011 0.00003 -0.00003 0.00000 2.09027 A28 2.22733 -0.00002 0.00000 -0.00001 -0.00001 2.22732 A29 2.05261 0.00001 0.00001 -0.00001 0.00000 2.05261 A30 2.00323 0.00001 -0.00001 0.00002 0.00001 2.00323 A31 2.15558 -0.00001 0.00003 0.00001 0.00004 2.15562 A32 2.07094 0.00001 -0.00001 0.00000 -0.00001 2.07093 A33 2.05666 0.00000 -0.00001 -0.00001 -0.00002 2.05664 A34 2.11054 0.00000 0.00000 0.00000 0.00001 2.11055 A35 2.09281 0.00000 0.00003 0.00001 0.00004 2.09284 A36 2.07983 0.00000 -0.00003 -0.00001 -0.00004 2.07979 A37 2.10232 0.00000 0.00001 0.00000 0.00001 2.10233 A38 2.08681 0.00000 -0.00003 0.00000 -0.00003 2.08678 A39 2.09405 0.00000 0.00002 0.00000 0.00002 2.09407 A40 2.08393 0.00000 -0.00001 -0.00001 -0.00001 2.08392 A41 2.09865 0.00000 0.00001 0.00001 0.00002 2.09867 A42 2.10060 0.00000 0.00000 -0.00001 0.00000 2.10059 A43 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A44 2.09779 0.00000 0.00001 -0.00001 -0.00001 2.09779 A45 2.08994 0.00000 -0.00001 0.00001 0.00000 2.08994 A46 2.11745 0.00000 0.00001 0.00001 0.00002 2.11746 A47 2.07720 0.00000 -0.00001 -0.00002 -0.00003 2.07717 A48 2.08854 0.00000 0.00000 0.00001 0.00001 2.08855 D1 0.00232 0.00000 -0.00005 -0.00006 -0.00012 0.00221 D2 -3.14102 0.00000 -0.00003 0.00005 0.00002 -3.14099 D3 -3.14043 0.00000 -0.00001 -0.00008 -0.00009 -3.14052 D4 -0.00058 0.00000 0.00001 0.00003 0.00005 -0.00053 D5 0.00137 0.00000 -0.00001 -0.00006 -0.00007 0.00130 D6 3.13996 0.00000 0.00004 0.00000 0.00004 3.14000 D7 -3.13906 0.00000 -0.00005 -0.00004 -0.00009 -3.13915 D8 -0.00047 0.00000 0.00000 0.00002 0.00001 -0.00045 D9 -0.00576 0.00000 0.00010 0.00018 0.00028 -0.00547 D10 3.13685 0.00000 0.00007 0.00015 0.00022 3.13707 D11 3.13757 0.00000 0.00007 0.00007 0.00015 3.13772 D12 -0.00301 0.00000 0.00005 0.00004 0.00008 -0.00293 D13 0.00565 0.00000 -0.00009 -0.00019 -0.00028 0.00538 D14 -3.12905 0.00000 -0.00022 -0.00027 -0.00049 -3.12954 D15 -3.13700 0.00000 -0.00006 -0.00015 -0.00021 -3.13721 D16 0.01148 0.00000 -0.00019 -0.00023 -0.00042 0.01106 D17 -3.06927 0.00000 -0.00125 -0.00215 -0.00341 -3.07268 D18 0.07740 0.00000 -0.00123 -0.00188 -0.00311 0.07430 D19 0.07339 0.00000 -0.00128 -0.00219 -0.00347 0.06992 D20 -3.06312 0.00000 -0.00126 -0.00192 -0.00317 -3.06629 D21 -0.00215 0.00000 0.00003 0.00008 0.00011 -0.00204 D22 -3.14054 0.00000 -0.00003 0.00004 0.00001 -3.14053 D23 3.13260 0.00000 0.00016 0.00015 0.00031 3.13292 D24 -0.00579 0.00000 0.00010 0.00012 0.00022 -0.00557 D25 -0.00145 0.00000 0.00002 0.00005 0.00007 -0.00138 D26 -3.14005 0.00000 -0.00003 -0.00001 -0.00004 -3.14008 D27 3.13693 0.00000 0.00008 0.00008 0.00016 3.13709 D28 -0.00167 0.00000 0.00003 0.00002 0.00006 -0.00161 D29 3.10283 0.00077 0.00025 -0.00008 0.00017 3.10300 D30 0.05365 -0.00077 -0.00034 0.00008 -0.00026 0.05339 D31 -0.04397 0.00077 0.00023 -0.00037 -0.00014 -0.04411 D32 -3.09316 -0.00077 -0.00036 -0.00020 -0.00057 -3.09373 D33 1.57080 -0.00303 0.00000 0.00000 0.00000 1.57080 D34 -1.66020 -0.00154 0.00060 -0.00016 0.00044 -1.65976 D35 -1.66001 -0.00154 0.00058 -0.00016 0.00041 -1.65959 D36 1.39219 -0.00005 0.00117 -0.00032 0.00086 1.39304 D37 3.10018 0.00077 0.00028 -0.00008 0.00020 3.10038 D38 -0.04801 0.00077 0.00026 -0.00034 -0.00008 -0.04809 D39 0.05121 -0.00077 -0.00034 0.00008 -0.00026 0.05095 D40 -3.09698 -0.00077 -0.00036 -0.00018 -0.00054 -3.09752 D41 0.04363 0.00000 -0.00129 -0.00188 -0.00317 0.04047 D42 -3.09736 0.00000 -0.00127 -0.00185 -0.00312 -3.10048 D43 -3.09152 0.00000 -0.00127 -0.00162 -0.00289 -3.09441 D44 0.05068 0.00000 -0.00125 -0.00160 -0.00285 0.04783 D45 -3.13711 0.00000 -0.00007 -0.00016 -0.00023 -3.13734 D46 0.00911 0.00000 -0.00020 -0.00027 -0.00046 0.00865 D47 0.00389 0.00000 -0.00009 -0.00018 -0.00027 0.00361 D48 -3.13308 0.00000 -0.00021 -0.00029 -0.00051 -3.13359 D49 3.13718 0.00000 0.00008 0.00015 0.00024 3.13742 D50 -0.00301 0.00000 0.00005 0.00004 0.00009 -0.00293 D51 -0.00384 0.00000 0.00010 0.00018 0.00028 -0.00356 D52 3.13915 0.00000 0.00007 0.00006 0.00013 3.13928 D53 -0.00151 0.00000 0.00002 0.00007 0.00009 -0.00143 D54 -3.14087 0.00000 -0.00001 0.00000 -0.00001 -3.14088 D55 3.13549 0.00000 0.00014 0.00018 0.00032 3.13581 D56 -0.00387 0.00000 0.00012 0.00011 0.00022 -0.00364 D57 -0.00103 0.00000 0.00005 0.00006 0.00010 -0.00093 D58 -3.14060 0.00000 0.00000 -0.00004 -0.00004 -3.14064 D59 3.13831 0.00000 0.00007 0.00013 0.00020 3.13851 D60 -0.00125 0.00000 0.00002 0.00003 0.00006 -0.00120 D61 0.00109 0.00000 -0.00004 -0.00006 -0.00010 0.00099 D62 -3.13996 0.00000 -0.00005 -0.00005 -0.00010 -3.14006 D63 3.14066 0.00000 0.00001 0.00003 0.00004 3.14070 D64 -0.00040 0.00000 0.00000 0.00004 0.00005 -0.00035 D65 0.00140 0.00000 -0.00004 -0.00006 -0.00010 0.00131 D66 3.14159 0.00000 0.00000 0.00006 0.00006 -3.14154 D67 -3.14073 0.00000 -0.00003 -0.00007 -0.00010 -3.14082 D68 -0.00054 0.00000 0.00000 0.00005 0.00005 -0.00049 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011151 0.001800 NO RMS Displacement 0.003539 0.001200 NO Predicted change in Energy=-4.185568D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415281 0.889912 -0.148404 2 6 0 0.418919 1.042301 1.237367 3 6 0 1.236460 0.245379 2.057816 4 6 0 2.050302 -0.720319 1.436141 5 6 0 2.047947 -0.873944 0.053028 6 6 0 1.231315 -0.069513 -0.747846 7 1 0 1.231131 -0.193339 -1.827386 8 1 0 2.684290 -1.627271 -0.404266 9 1 0 2.686384 -1.361419 2.039708 10 6 0 1.198493 0.459544 3.513139 11 6 0 1.949913 -0.142349 4.449437 12 6 0 1.880260 0.166765 5.897370 13 6 0 1.061135 -0.454770 6.761332 14 6 0 0.962082 -0.245094 8.214366 15 6 0 1.719004 0.713049 8.914589 16 6 0 1.585859 0.862450 10.291742 17 6 0 0.692105 0.060746 11.008488 18 6 0 -0.068225 -0.892116 10.330475 19 6 0 0.066627 -1.040342 8.950806 20 1 0 -0.529514 -1.785382 8.428577 21 1 0 -0.767907 -1.521184 10.874575 22 1 0 0.590223 0.180900 12.083613 23 1 0 2.180938 1.609921 10.810135 24 1 0 2.415651 1.350702 8.377872 25 1 0 0.376554 -1.202103 6.359879 26 1 0 2.608808 0.891494 6.266792 27 1 0 2.726285 -0.849092 4.148945 28 1 0 0.464715 1.192706 3.848288 29 1 0 -0.220281 1.792018 1.698390 30 1 0 -0.226076 1.520349 -0.758769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394130 0.000000 3 C 2.440731 1.405914 0.000000 4 C 2.788714 2.409928 1.407619 0.000000 5 C 2.411921 2.779997 2.435276 1.391620 0.000000 6 C 1.394897 2.416027 2.823282 2.421587 1.398355 7 H 2.158246 3.402823 3.909898 3.405783 2.160178 8 H 3.398541 3.866973 3.415388 2.147464 1.086992 9 H 3.874821 3.400444 2.164349 1.086233 2.142926 10 C 3.769023 2.475172 1.471486 2.536055 3.804225 11 C 4.955886 3.750298 2.525708 3.069867 4.457943 12 C 6.262626 4.961623 3.893948 4.551746 5.938646 13 C 7.068929 5.759154 4.758572 5.422788 6.793441 14 C 8.457136 7.115541 6.182147 6.881452 8.257238 15 C 9.157993 7.793482 6.889623 7.621777 9.008552 16 C 10.505601 9.131035 8.264405 9.007915 10.395183 17 C 11.191086 9.824097 8.969110 9.699721 11.078540 18 C 10.640316 9.309344 8.451804 9.144772 10.493066 19 C 9.308226 7.997416 7.108790 7.778662 9.117224 20 H 9.034071 7.785166 6.915869 7.528876 8.810439 21 H 11.345457 10.042698 9.212680 9.882698 11.200617 22 H 12.253798 10.881747 10.046810 10.784836 12.164400 23 H 11.123198 9.750117 8.908260 9.660168 11.040951 24 H 8.769903 7.420839 6.523445 7.253291 8.624806 25 H 6.836357 5.592788 4.619783 5.222715 6.532811 26 H 6.779846 5.487575 4.473956 5.122993 6.483995 27 H 5.179970 4.168764 2.791105 2.798721 4.151782 28 H 4.008451 2.615650 2.167673 3.462976 4.602354 29 H 2.151367 1.087747 2.154849 3.396492 3.867742 30 H 1.086892 2.151536 3.420191 3.875580 3.400417 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157729 2.488595 0.000000 9 H 3.399515 4.293785 2.458392 0.000000 10 C 4.293829 5.380384 4.680646 2.775018 0.000000 11 C 5.247231 6.318050 5.128619 2.799163 1.342968 12 C 6.681006 7.760341 6.601185 4.226906 2.497015 13 C 7.520979 8.594378 7.440106 5.075153 3.377217 14 C 8.967973 10.045489 8.897034 6.507364 4.759615 15 C 9.706332 10.791181 9.656601 7.245911 5.432390 16 C 11.084527 12.170201 11.036749 8.617007 6.801606 17 C 11.769414 12.849700 11.707653 9.297242 7.523013 18 C 11.184573 12.247049 11.106370 8.748996 7.064533 19 C 9.816458 10.873956 9.732113 7.397938 5.753173 20 H 9.500076 10.527073 9.400673 7.165151 5.673379 21 H 11.882125 12.926684 11.795811 9.487493 7.872785 22 H 12.849904 13.930784 12.790689 10.375580 8.596550 23 H 11.717900 12.800813 11.683131 9.273873 7.452162 24 H 9.311196 10.389150 9.277199 6.899363 5.093257 25 H 7.247974 8.293324 7.159614 4.901487 3.397143 26 H 7.212916 8.281943 7.131121 4.790602 3.123808 27 H 5.178922 6.195324 4.619422 2.170933 2.109722 28 H 4.827558 5.892520 5.564440 3.838011 1.090083 29 H 3.399485 4.298760 4.954718 4.302251 2.661150 30 H 2.156796 2.490406 4.301559 4.961701 4.626435 11 12 13 14 15 11 C 0.000000 12 C 1.482198 0.000000 13 C 2.496475 1.343020 0.000000 14 C 3.893719 2.526094 1.471422 0.000000 15 C 4.552209 3.070512 2.536358 1.407580 0.000000 16 C 5.939249 4.458829 3.804497 2.435414 1.391617 17 C 6.681652 5.248474 4.294214 2.823747 2.421659 18 C 6.262718 4.956839 3.769020 2.440920 2.788454 19 C 4.961399 3.750980 2.475023 1.405918 2.409573 20 H 4.967964 4.003111 2.660901 2.154816 3.396203 21 H 7.111267 5.885111 4.626165 3.420231 3.875315 22 H 7.761050 6.319336 5.380754 3.910349 3.405884 23 H 6.601689 5.129168 4.680781 3.415364 2.147290 24 H 4.228323 2.800221 2.776265 2.164754 1.086271 25 H 2.692271 2.085389 1.090102 2.167447 3.463600 26 H 2.192203 1.092010 2.110045 2.792236 2.799004 27 H 1.092032 2.191965 3.122943 4.472680 5.115297 28 H 2.085561 2.693522 3.399371 4.623557 5.241252 29 H 4.002472 4.968415 5.685373 6.928618 7.549737 30 H 5.884293 7.111471 7.880985 9.222020 9.899945 16 17 18 19 20 16 C 0.000000 17 C 1.398303 0.000000 18 C 2.411638 1.394901 0.000000 19 C 2.779710 2.416127 1.394146 0.000000 20 H 3.867453 3.399482 2.151262 1.087746 0.000000 21 H 3.400238 2.156866 1.086888 2.151405 2.471748 22 H 2.160233 1.086606 2.158335 3.402949 4.298763 23 H 1.086998 2.157756 3.398382 3.866692 4.954437 24 H 2.142392 3.399226 3.874601 3.400479 4.302509 25 H 4.602645 4.827414 4.007437 2.614407 2.332527 26 H 4.153010 5.181465 5.182788 4.171164 4.657042 27 H 6.477954 7.212421 6.783985 5.492561 5.458215 28 H 6.548598 7.252690 6.830026 5.583966 5.553066 29 H 8.830172 9.513553 9.041050 7.791157 7.628161 30 H 11.217385 11.892932 11.349724 10.045828 9.768687 21 22 23 24 25 21 H 0.000000 22 H 2.490659 0.000000 23 H 4.301588 2.488820 0.000000 24 H 4.961481 4.293384 2.457272 0.000000 25 H 4.668413 5.892324 5.564895 3.840185 0.000000 26 H 6.201200 6.197987 4.619651 2.169064 3.061825 27 H 7.608888 8.281461 7.121488 4.776966 3.245625 28 H 7.632383 8.298198 7.182395 4.934394 3.471451 29 H 9.771365 10.540659 9.424591 7.194329 5.572294 30 H 12.036577 12.937822 11.816991 9.512397 7.645263 26 27 28 29 30 26 H 0.000000 27 H 2.743850 0.000000 28 H 3.246079 3.061704 0.000000 29 H 5.448393 4.654346 2.334621 0.000000 30 H 7.602008 6.198092 4.670065 2.472138 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3980018 0.1442522 0.1441957 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1855678883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000096 -0.000042 -0.000009 Rot= 1.000000 0.000002 0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101870412 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001973 0.000002484 0.000001226 2 6 0.000000789 0.000002167 -0.000001179 3 6 0.000004715 -0.000003549 -0.000000102 4 6 -0.000002225 0.000003000 0.000004057 5 6 -0.000002428 0.000000339 -0.000004190 6 6 0.000001735 -0.000000096 -0.000000103 7 1 0.000000370 0.000001910 -0.000000213 8 1 -0.000001032 -0.000001041 0.000000775 9 1 -0.000000822 -0.000001998 0.000000144 10 6 -0.002066679 -0.002047775 0.000340819 11 6 0.002062811 0.004102268 -0.000778659 12 6 0.002074877 -0.004052981 0.000967670 13 6 -0.002073909 0.001997851 -0.000529064 14 6 -0.000005605 -0.000004466 0.000003325 15 6 0.000003168 0.000001267 0.000004784 16 6 0.000002334 0.000001598 -0.000005888 17 6 -0.000002417 -0.000003741 0.000000638 18 6 -0.000001101 0.000001626 0.000000573 19 6 -0.000001041 0.000001838 -0.000003428 20 1 -0.000002220 0.000001859 -0.000000928 21 1 -0.000002319 0.000001764 0.000000622 22 1 -0.000000891 -0.000000911 0.000000076 23 1 0.000000942 -0.000003250 0.000002288 24 1 0.000001467 -0.000003782 -0.000002168 25 1 -0.000001682 0.000000586 -0.000000976 26 1 0.000002249 -0.000003034 0.000002169 27 1 -0.000000256 -0.000000090 -0.000001892 28 1 0.000001995 0.000000711 -0.000000264 29 1 0.000002734 0.000002276 -0.000000409 30 1 0.000002468 0.000003168 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102268 RMS 0.000819972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025369 RMS 0.000355907 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.66D-08 DEPred=-4.19D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.14D-03 DXMaxT set to 5.60D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00057 0.00215 0.00890 0.01790 0.01892 Eigenvalues --- 0.02010 0.02035 0.02063 0.02067 0.02098 Eigenvalues --- 0.02107 0.02119 0.02138 0.02144 0.02166 Eigenvalues --- 0.02185 0.02284 0.02307 0.02378 0.02422 Eigenvalues --- 0.02500 0.02596 0.02735 0.02797 0.02855 Eigenvalues --- 0.03059 0.13107 0.13649 0.14885 0.15490 Eigenvalues --- 0.15699 0.15911 0.15979 0.15998 0.16000 Eigenvalues --- 0.16007 0.16051 0.16073 0.16096 0.16174 Eigenvalues --- 0.17492 0.20638 0.20722 0.21579 0.21959 Eigenvalues --- 0.22062 0.22153 0.22452 0.22973 0.23621 Eigenvalues --- 0.25595 0.27141 0.34636 0.34792 0.35022 Eigenvalues --- 0.35039 0.35081 0.35109 0.35151 0.35172 Eigenvalues --- 0.35187 0.35196 0.35201 0.35254 0.35325 Eigenvalues --- 0.35405 0.35707 0.37458 0.38827 0.40376 Eigenvalues --- 0.41485 0.41808 0.42213 0.42476 0.44561 Eigenvalues --- 0.45276 0.45392 0.46250 0.46669 0.47063 Eigenvalues --- 0.47835 0.56526 0.573001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.88906854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30452 -0.34165 0.03714 Iteration 1 RMS(Cart)= 0.00078562 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R2 2.63597 0.00000 0.00000 0.00000 0.00000 2.63597 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65679 0.00000 0.00000 0.00001 0.00001 2.65680 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66002 0.00000 0.00000 -0.00001 -0.00001 2.66001 R7 2.78071 0.00000 -0.00001 0.00001 0.00000 2.78071 R8 2.62978 0.00000 0.00000 0.00001 0.00001 2.62979 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05269 R10 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53784 0.00000 0.00000 0.00001 0.00000 2.53784 R14 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R15 2.80095 0.00000 0.00000 0.00000 0.00000 2.80095 R16 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R17 2.53794 0.00000 0.00000 0.00000 0.00000 2.53794 R18 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R19 2.78058 0.00000 0.00000 0.00000 0.00000 2.78059 R20 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R21 2.65994 0.00000 0.00000 0.00001 0.00001 2.65995 R22 2.65680 0.00000 0.00000 -0.00001 -0.00001 2.65679 R23 2.62977 0.00000 0.00000 -0.00001 -0.00001 2.62977 R24 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R25 2.64241 0.00000 0.00000 0.00001 0.00001 2.64242 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63455 0.00000 -0.00001 0.00001 0.00000 2.63456 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A2 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A3 2.09767 0.00000 0.00001 0.00000 0.00000 2.09767 A4 2.11721 0.00000 0.00000 0.00000 0.00001 2.11722 A5 2.08874 0.00000 0.00000 0.00000 -0.00001 2.08874 A6 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A7 2.05709 0.00000 0.00000 0.00000 0.00000 2.05708 A8 2.07106 0.00000 -0.00002 0.00000 -0.00001 2.07105 A9 2.15504 0.00000 0.00002 0.00000 0.00002 2.15506 A10 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A11 2.09217 0.00000 0.00001 0.00000 0.00001 2.09218 A12 2.08070 0.00000 -0.00001 0.00000 -0.00001 2.08069 A13 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A14 2.08707 0.00000 0.00000 -0.00001 -0.00001 2.08706 A15 2.09396 0.00000 0.00000 0.00000 0.00001 2.09396 A16 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A17 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A18 2.09849 0.00000 0.00000 0.00001 0.00000 2.09849 A19 2.22668 0.00000 0.00002 -0.00001 0.00001 2.22669 A20 2.00351 0.00000 -0.00001 0.00000 -0.00001 2.00350 A21 2.05299 0.00000 -0.00001 0.00001 0.00000 2.05299 A22 2.16676 0.00003 -0.00001 -0.00001 -0.00002 2.16674 A23 2.08978 0.00011 0.00000 0.00000 0.00000 2.08978 A24 2.02326 -0.00003 0.00001 0.00001 0.00002 2.02328 A25 2.16587 0.00003 0.00001 -0.00002 -0.00001 2.16587 A26 2.02365 -0.00003 0.00000 0.00001 0.00000 2.02365 A27 2.09027 0.00011 -0.00001 0.00001 0.00000 2.09027 A28 2.22732 -0.00001 0.00000 -0.00001 -0.00001 2.22732 A29 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 A30 2.00323 0.00000 0.00000 0.00000 0.00001 2.00324 A31 2.15562 -0.00001 0.00000 -0.00002 -0.00001 2.15560 A32 2.07093 0.00000 0.00000 0.00001 0.00001 2.07094 A33 2.05664 0.00000 0.00000 0.00001 0.00001 2.05665 A34 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A35 2.09284 0.00000 0.00000 -0.00001 -0.00001 2.09283 A36 2.07979 0.00000 0.00000 0.00001 0.00001 2.07980 A37 2.10233 0.00000 0.00000 -0.00001 0.00000 2.10233 A38 2.08678 0.00000 0.00000 0.00002 0.00001 2.08680 A39 2.09407 0.00000 0.00000 -0.00001 -0.00001 2.09406 A40 2.08392 0.00000 0.00000 0.00001 0.00000 2.08392 A41 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A44 2.09779 0.00000 0.00000 -0.00001 -0.00001 2.09778 A45 2.08994 0.00000 0.00000 0.00001 0.00001 2.08995 A46 2.11746 0.00000 0.00000 -0.00001 0.00000 2.11746 A47 2.07717 0.00000 -0.00001 0.00000 0.00000 2.07717 A48 2.08855 0.00000 0.00000 0.00000 0.00001 2.08856 D1 0.00221 0.00000 -0.00002 0.00001 -0.00001 0.00219 D2 -3.14099 0.00000 0.00001 -0.00002 -0.00001 -3.14100 D3 -3.14052 0.00000 -0.00002 0.00002 -0.00001 -3.14052 D4 -0.00053 0.00000 0.00001 -0.00001 0.00000 -0.00053 D5 0.00130 0.00000 -0.00002 0.00001 -0.00001 0.00129 D6 3.14000 0.00000 0.00000 0.00001 0.00002 3.14002 D7 -3.13915 0.00000 -0.00001 -0.00001 -0.00002 -3.13917 D8 -0.00045 0.00000 0.00001 0.00000 0.00001 -0.00045 D9 -0.00547 0.00000 0.00006 -0.00001 0.00005 -0.00543 D10 3.13707 0.00000 0.00005 -0.00002 0.00002 3.13709 D11 3.13772 0.00000 0.00002 0.00001 0.00004 3.13775 D12 -0.00293 0.00000 0.00001 0.00000 0.00001 -0.00291 D13 0.00538 0.00000 -0.00006 0.00001 -0.00005 0.00532 D14 -3.12954 0.00000 -0.00009 -0.00002 -0.00010 -3.12964 D15 -3.13721 0.00000 -0.00005 0.00002 -0.00003 -3.13724 D16 0.01106 0.00000 -0.00007 0.00000 -0.00008 0.01098 D17 -3.07268 0.00000 -0.00068 -0.00001 -0.00068 -3.07336 D18 0.07430 0.00000 -0.00059 -0.00002 -0.00062 0.07368 D19 0.06992 0.00000 -0.00069 -0.00002 -0.00071 0.06921 D20 -3.06629 0.00000 -0.00061 -0.00003 -0.00064 -3.06693 D21 -0.00204 0.00000 0.00002 0.00000 0.00003 -0.00201 D22 -3.14053 0.00000 0.00001 -0.00002 -0.00001 -3.14054 D23 3.13292 0.00000 0.00005 0.00003 0.00008 3.13299 D24 -0.00557 0.00000 0.00004 0.00000 0.00004 -0.00553 D25 -0.00138 0.00000 0.00002 -0.00001 0.00000 -0.00138 D26 -3.14008 0.00000 0.00000 -0.00002 -0.00002 -3.14011 D27 3.13709 0.00000 0.00003 0.00001 0.00004 3.13714 D28 -0.00161 0.00000 0.00001 0.00000 0.00001 -0.00160 D29 3.10300 0.00077 -0.00002 -0.00002 -0.00004 3.10296 D30 0.05339 -0.00077 0.00002 -0.00001 0.00001 0.05340 D31 -0.04411 0.00077 -0.00011 0.00000 -0.00011 -0.04422 D32 -3.09373 -0.00077 -0.00007 0.00001 -0.00006 -3.09378 D33 1.57080 -0.00303 0.00000 0.00000 0.00000 1.57080 D34 -1.65976 -0.00154 -0.00004 0.00000 -0.00003 -1.65979 D35 -1.65959 -0.00154 -0.00004 -0.00002 -0.00006 -1.65965 D36 1.39304 -0.00005 -0.00008 -0.00001 -0.00009 1.39295 D37 3.10038 0.00077 -0.00002 0.00002 0.00000 3.10038 D38 -0.04809 0.00077 -0.00010 0.00001 -0.00009 -0.04818 D39 0.05095 -0.00077 0.00002 0.00001 0.00003 0.05098 D40 -3.09752 -0.00077 -0.00006 0.00000 -0.00006 -3.09758 D41 0.04047 0.00000 -0.00059 -0.00012 -0.00071 0.03976 D42 -3.10048 0.00000 -0.00059 -0.00011 -0.00070 -3.10118 D43 -3.09441 0.00000 -0.00052 -0.00010 -0.00062 -3.09503 D44 0.04783 0.00000 -0.00051 -0.00010 -0.00061 0.04722 D45 -3.13734 0.00000 -0.00005 0.00001 -0.00004 -3.13738 D46 0.00865 0.00000 -0.00008 -0.00002 -0.00010 0.00854 D47 0.00361 0.00000 -0.00006 0.00000 -0.00006 0.00356 D48 -3.13359 0.00000 -0.00009 -0.00002 -0.00012 -3.13370 D49 3.13742 0.00000 0.00005 -0.00002 0.00003 3.13745 D50 -0.00293 0.00000 0.00001 0.00001 0.00002 -0.00291 D51 -0.00356 0.00000 0.00006 -0.00001 0.00005 -0.00352 D52 3.13928 0.00000 0.00002 0.00001 0.00003 3.13931 D53 -0.00143 0.00000 0.00002 0.00002 0.00004 -0.00139 D54 -3.14088 0.00000 0.00000 -0.00001 -0.00001 -3.14089 D55 3.13581 0.00000 0.00006 0.00004 0.00009 3.13590 D56 -0.00364 0.00000 0.00003 0.00001 0.00004 -0.00360 D57 -0.00093 0.00000 0.00002 -0.00002 0.00000 -0.00093 D58 -3.14064 0.00000 -0.00001 -0.00001 -0.00002 -3.14066 D59 3.13851 0.00000 0.00004 0.00001 0.00005 3.13856 D60 -0.00120 0.00000 0.00001 0.00002 0.00003 -0.00117 D61 0.00099 0.00000 -0.00002 0.00001 -0.00001 0.00098 D62 -3.14006 0.00000 -0.00002 0.00000 -0.00002 -3.14008 D63 3.14070 0.00000 0.00001 0.00000 0.00001 3.14071 D64 -0.00035 0.00000 0.00001 -0.00001 0.00000 -0.00035 D65 0.00131 0.00000 -0.00002 0.00001 -0.00001 0.00130 D66 -3.14154 0.00000 0.00002 -0.00002 0.00000 -3.14154 D67 -3.14082 0.00000 -0.00002 0.00002 0.00000 -3.14083 D68 -0.00049 0.00000 0.00001 -0.00001 0.00001 -0.00048 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002389 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-7.513658D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414613 0.889346 -0.148290 2 6 0 0.418314 1.041717 1.237482 3 6 0 1.236504 0.245350 2.057828 4 6 0 2.050976 -0.719738 1.436038 5 6 0 2.048552 -0.873351 0.052921 6 6 0 1.231248 -0.069496 -0.747845 7 1 0 1.231030 -0.193296 -1.827389 8 1 0 2.685401 -1.626201 -0.404456 9 1 0 2.687648 -1.360347 2.039506 10 6 0 1.198525 0.459468 3.513158 11 6 0 1.949954 -0.142429 4.449448 12 6 0 1.880294 0.166704 5.897377 13 6 0 1.061160 -0.454827 6.761337 14 6 0 0.962102 -0.245132 8.214369 15 6 0 1.719632 0.712462 8.914693 16 6 0 1.586422 0.861954 10.291825 17 6 0 0.692024 0.060862 11.008460 18 6 0 -0.068880 -0.891472 10.330353 19 6 0 0.066029 -1.039782 8.950698 20 1 0 -0.530559 -1.784408 8.428389 21 1 0 -0.769047 -1.520065 10.874378 22 1 0 0.590102 0.181070 12.083575 23 1 0 2.181982 1.608978 10.810312 24 1 0 2.416846 1.349569 8.378062 25 1 0 0.376522 -1.202099 6.359869 26 1 0 2.608859 0.891414 6.266804 27 1 0 2.726358 -0.849132 4.148945 28 1 0 0.464678 1.192551 3.848324 29 1 0 -0.221353 1.790983 1.698589 30 1 0 -0.227257 1.519347 -0.758564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394129 0.000000 3 C 2.440736 1.405917 0.000000 4 C 2.788714 2.409923 1.407615 0.000000 5 C 2.411917 2.779991 2.435276 1.391624 0.000000 6 C 1.394897 2.416026 2.823289 2.421593 1.398354 7 H 2.158246 3.402822 3.909904 3.405790 2.160181 8 H 3.398540 3.866966 3.415384 2.147461 1.086992 9 H 3.874823 3.400445 2.164351 1.086234 2.142925 10 C 3.769019 2.475165 1.471486 2.536064 3.804233 11 C 4.955908 3.750313 2.525714 3.069875 4.457962 12 C 6.262629 4.961618 3.893942 4.551753 5.938661 13 C 7.068788 5.758981 4.758569 5.422980 6.793596 14 C 8.457000 7.115381 6.182141 6.881618 8.257377 15 C 9.158167 7.793677 6.889717 7.621762 9.008551 16 C 10.505707 9.131151 8.264463 9.007914 10.395192 17 C 11.190907 9.823899 8.969074 9.699863 11.078662 18 C 10.639879 9.308860 8.451690 9.145060 10.493306 19 C 9.307772 7.996902 7.108672 7.778981 9.117485 20 H 9.033367 7.784374 6.915668 7.529330 8.810806 21 H 11.344845 10.042027 9.212517 9.883082 11.200939 22 H 12.253611 10.881542 10.046769 10.784973 12.164519 23 H 11.123507 9.750455 8.908388 9.660077 11.040889 24 H 8.770372 7.421374 6.523639 7.253109 8.624673 25 H 6.836060 5.592433 4.619765 5.223081 6.533097 26 H 6.779981 5.487727 4.473950 5.122825 6.483878 27 H 5.180028 4.168811 2.791115 2.798704 4.151797 28 H 4.008412 2.615606 2.167667 3.462992 4.602358 29 H 2.151363 1.087747 2.154851 3.396488 3.867735 30 H 1.086892 2.151533 3.420195 3.875581 3.400415 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157732 2.488604 0.000000 9 H 3.399518 4.293789 2.458381 0.000000 10 C 4.293834 5.380390 4.680653 2.775042 0.000000 11 C 5.247258 6.318079 5.128630 2.799167 1.342969 12 C 6.681020 7.760358 6.601197 4.226922 2.497003 13 C 7.520985 8.594385 7.440354 5.075540 3.377199 14 C 8.967975 10.045492 8.897262 6.507699 4.759596 15 C 9.706421 10.791267 9.656531 7.245811 5.432508 16 C 11.084587 12.170259 11.036716 8.616965 6.801676 17 C 11.769386 12.849674 11.707877 9.297552 7.522964 18 C 11.184474 12.246955 11.106846 8.749653 7.064383 19 C 9.816360 10.873864 9.732620 7.398663 5.753012 20 H 9.499903 10.526909 9.401414 7.166206 5.673113 21 H 11.881978 12.926542 11.796464 9.488372 7.872576 22 H 12.849871 13.930752 12.790912 10.375885 8.596496 23 H 11.718027 12.800937 11.682929 9.273598 7.452317 24 H 9.311368 10.389313 9.276850 6.898860 5.093514 25 H 7.247961 8.293314 7.160089 4.902232 3.397096 26 H 7.212936 8.281966 7.130915 4.790269 3.123809 27 H 5.178970 6.195376 4.619412 2.170845 2.109723 28 H 4.827542 5.892503 5.564451 3.838060 1.090082 29 H 3.399481 4.298755 4.954711 4.302254 2.661136 30 H 2.156797 2.490408 4.301562 4.961704 4.626425 11 12 13 14 15 11 C 0.000000 12 C 1.482199 0.000000 13 C 2.496473 1.343021 0.000000 14 C 3.893717 2.526092 1.471424 0.000000 15 C 4.552175 3.070482 2.536354 1.407584 0.000000 16 C 5.939218 4.458801 3.804492 2.435414 1.391613 17 C 6.681643 5.248462 4.294211 2.823741 2.421656 18 C 6.262731 4.956843 3.769022 2.440915 2.788454 19 C 4.961418 3.750991 2.475027 1.405914 2.409576 20 H 4.967999 4.003132 2.660906 2.154811 3.396205 21 H 7.111299 5.885128 4.626175 3.420230 3.875315 22 H 7.761040 6.319324 5.380751 3.910344 3.405882 23 H 6.601655 5.129142 4.680783 3.415370 2.147296 24 H 4.228245 2.800153 2.776244 2.164751 1.086271 25 H 2.692266 2.085390 1.090102 2.167455 3.463613 26 H 2.192206 1.092011 2.110047 2.792232 2.798940 27 H 1.092032 2.191977 3.122972 4.472705 5.115118 28 H 2.085562 2.693501 3.399307 4.623496 5.241516 29 H 4.002485 4.968403 5.685061 6.928328 7.550019 30 H 5.884314 7.111467 7.880755 9.221795 9.900169 16 17 18 19 20 16 C 0.000000 17 C 1.398306 0.000000 18 C 2.411641 1.394899 0.000000 19 C 2.779716 2.416127 1.394147 0.000000 20 H 3.867458 3.399484 2.151267 1.087746 0.000000 21 H 3.400238 2.156859 1.086888 2.151411 2.471763 22 H 2.160237 1.086606 2.158331 3.402948 4.298764 23 H 1.086998 2.157753 3.398380 3.866697 4.954442 24 H 2.142396 3.399230 3.874602 3.400478 4.302503 25 H 4.602658 4.827423 4.007445 2.614411 2.332521 26 H 4.152956 5.181445 5.182799 4.171186 4.657082 27 H 6.477828 7.212458 6.784170 5.492771 5.458561 28 H 6.548764 7.252582 6.829680 5.583587 5.552457 29 H 8.830338 9.513216 9.040253 7.790308 7.626876 30 H 11.217518 11.892650 11.349063 10.045145 9.767646 21 22 23 24 25 21 H 0.000000 22 H 2.490644 0.000000 23 H 4.301580 2.488815 0.000000 24 H 4.961482 4.293391 2.457294 0.000000 25 H 4.668428 5.892333 5.564916 3.840187 0.000000 26 H 6.201227 6.197968 4.619588 2.168914 3.061827 27 H 7.609169 8.281502 7.121269 4.776559 3.245690 28 H 7.631893 8.298083 7.182744 4.934991 3.471308 29 H 9.770267 10.540314 9.425107 7.195159 5.571672 30 H 12.035652 12.937528 11.817418 9.513047 7.644796 26 27 28 29 30 26 H 0.000000 27 H 2.743835 0.000000 28 H 3.246111 3.061705 0.000000 29 H 5.448661 4.654401 2.334550 0.000000 30 H 7.602213 6.198159 4.670010 2.472129 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3979403 0.1442480 0.1442010 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1857855283 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000006 -0.000014 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101870420 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001528 0.000002664 0.000000907 2 6 0.000001666 0.000002170 -0.000000584 3 6 0.000001734 -0.000000329 -0.000000316 4 6 -0.000000926 0.000000212 0.000000792 5 6 -0.000000805 0.000000342 -0.000001370 6 6 0.000001508 0.000000093 0.000000302 7 1 0.000000416 0.000001516 0.000000029 8 1 -0.000001368 -0.000000939 0.000000169 9 1 -0.000001446 -0.000001470 -0.000000575 10 6 -0.002065710 -0.002051979 0.000340094 11 6 0.002063648 0.004110772 -0.000780125 12 6 0.002077047 -0.004061334 0.000968334 13 6 -0.002074715 0.002001222 -0.000528442 14 6 -0.000002445 -0.000002056 0.000001114 15 6 0.000001300 -0.000000466 0.000002328 16 6 0.000001808 -0.000000936 -0.000002120 17 6 -0.000002184 -0.000002238 -0.000000130 18 6 -0.000001248 0.000001420 0.000001553 19 6 -0.000000733 0.000000898 -0.000002674 20 1 -0.000002778 0.000001536 -0.000000528 21 1 -0.000002574 0.000001352 -0.000000427 22 1 -0.000000530 -0.000000648 -0.000000051 23 1 0.000001052 -0.000002641 0.000000949 24 1 0.000001090 -0.000002550 -0.000000069 25 1 -0.000001669 0.000000784 -0.000000295 26 1 0.000000884 -0.000002290 0.000000516 27 1 -0.000001232 -0.000001287 0.000000003 28 1 0.000001711 0.000000822 0.000000287 29 1 0.000002477 0.000002403 0.000000162 30 1 0.000002492 0.000002959 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110772 RMS 0.000821206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003027314 RMS 0.000356133 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.84D-09 DEPred=-7.51D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.91D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00060 0.00205 0.00839 0.01791 0.01892 Eigenvalues --- 0.02010 0.02035 0.02062 0.02068 0.02099 Eigenvalues --- 0.02106 0.02120 0.02138 0.02144 0.02166 Eigenvalues --- 0.02186 0.02287 0.02311 0.02381 0.02424 Eigenvalues --- 0.02500 0.02603 0.02737 0.02797 0.02855 Eigenvalues --- 0.03062 0.13105 0.13449 0.14757 0.15454 Eigenvalues --- 0.15594 0.15880 0.15954 0.15997 0.16000 Eigenvalues --- 0.16007 0.16024 0.16074 0.16105 0.16180 Eigenvalues --- 0.17291 0.20618 0.20807 0.21507 0.21930 Eigenvalues --- 0.22023 0.22109 0.22449 0.22873 0.23621 Eigenvalues --- 0.25361 0.26982 0.34652 0.34792 0.35017 Eigenvalues --- 0.35043 0.35082 0.35111 0.35151 0.35173 Eigenvalues --- 0.35189 0.35196 0.35201 0.35254 0.35325 Eigenvalues --- 0.35403 0.35786 0.37412 0.38807 0.40055 Eigenvalues --- 0.41536 0.41806 0.42229 0.42397 0.44602 Eigenvalues --- 0.45271 0.45396 0.46255 0.46688 0.47066 Eigenvalues --- 0.47859 0.56528 0.573191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.89147138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10362 -0.10945 0.00432 0.00151 Iteration 1 RMS(Cart)= 0.00005241 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R2 2.63597 0.00000 0.00000 0.00000 0.00000 2.63598 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66001 0.00000 0.00000 0.00000 0.00000 2.66001 R7 2.78071 0.00000 0.00000 0.00000 0.00000 2.78071 R8 2.62979 0.00000 0.00000 0.00000 0.00000 2.62979 R9 2.05269 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.64251 0.00000 0.00000 0.00000 0.00000 2.64250 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53784 0.00000 0.00000 0.00000 0.00000 2.53784 R14 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R15 2.80095 0.00000 0.00000 0.00000 0.00000 2.80095 R16 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R17 2.53794 0.00000 0.00000 0.00000 0.00000 2.53794 R18 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R19 2.78059 0.00000 0.00000 0.00000 0.00000 2.78059 R20 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R21 2.65995 0.00000 0.00000 0.00000 0.00000 2.65995 R22 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R23 2.62977 0.00000 0.00000 0.00000 0.00000 2.62976 R24 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R25 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63598 0.00000 0.00000 0.00000 0.00000 2.63597 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A2 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A3 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A4 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A5 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A6 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A7 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 A8 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 A9 2.15506 0.00000 0.00000 0.00000 0.00000 2.15506 A10 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A11 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A12 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A13 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A14 2.08706 0.00000 0.00000 0.00000 0.00000 2.08706 A15 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A16 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A17 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A18 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A19 2.22669 0.00000 0.00000 0.00000 0.00000 2.22669 A20 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A21 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A22 2.16674 0.00003 0.00000 0.00000 0.00000 2.16673 A23 2.08978 0.00012 0.00000 0.00000 0.00000 2.08978 A24 2.02328 -0.00003 0.00000 0.00000 0.00000 2.02329 A25 2.16587 0.00003 0.00000 0.00000 -0.00001 2.16586 A26 2.02365 -0.00003 0.00000 0.00000 0.00000 2.02365 A27 2.09027 0.00012 0.00000 0.00000 0.00000 2.09027 A28 2.22732 0.00000 0.00000 0.00000 0.00000 2.22732 A29 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 A30 2.00324 0.00000 0.00000 0.00000 0.00000 2.00324 A31 2.15560 0.00000 0.00000 0.00000 0.00000 2.15560 A32 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A33 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A34 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A35 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A36 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A37 2.10233 0.00000 0.00000 0.00000 0.00000 2.10233 A38 2.08680 0.00000 0.00000 0.00000 0.00001 2.08680 A39 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A40 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A41 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A44 2.09778 0.00000 0.00000 0.00000 0.00000 2.09777 A45 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A46 2.11746 0.00000 0.00000 0.00000 0.00000 2.11746 A47 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 A48 2.08856 0.00000 0.00000 0.00000 0.00000 2.08855 D1 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D2 -3.14100 0.00000 0.00000 0.00001 0.00000 -3.14100 D3 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14053 D4 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D5 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D6 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D7 -3.13917 0.00000 0.00000 0.00001 0.00000 -3.13917 D8 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00044 D9 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D10 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D11 3.13775 0.00000 0.00000 -0.00001 -0.00001 3.13775 D12 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00292 D13 0.00532 0.00000 0.00000 0.00000 0.00000 0.00533 D14 -3.12964 0.00000 -0.00001 0.00001 0.00001 -3.12963 D15 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D16 0.01098 0.00000 0.00000 0.00001 0.00001 0.01099 D17 -3.07336 0.00000 -0.00004 0.00007 0.00004 -3.07333 D18 0.07368 0.00000 -0.00003 0.00007 0.00004 0.07372 D19 0.06921 0.00000 -0.00004 0.00008 0.00004 0.06925 D20 -3.06693 0.00000 -0.00003 0.00007 0.00004 -3.06689 D21 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D22 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D23 3.13299 0.00000 0.00000 -0.00001 -0.00001 3.13299 D24 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D25 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D26 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D27 3.13714 0.00000 0.00000 -0.00001 -0.00001 3.13713 D28 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D29 3.10296 0.00077 -0.00001 0.00001 0.00000 3.10296 D30 0.05340 -0.00077 0.00001 0.00000 0.00001 0.05341 D31 -0.04422 0.00077 -0.00001 0.00001 0.00000 -0.04423 D32 -3.09378 -0.00077 0.00000 0.00001 0.00001 -3.09377 D33 1.57080 -0.00303 0.00000 0.00000 0.00000 1.57079 D34 -1.65979 -0.00154 -0.00001 0.00000 -0.00001 -1.65980 D35 -1.65965 -0.00154 -0.00001 0.00000 -0.00001 -1.65966 D36 1.39295 -0.00005 -0.00003 0.00001 -0.00002 1.39294 D37 3.10038 0.00077 0.00000 0.00000 -0.00001 3.10037 D38 -0.04818 0.00077 -0.00001 -0.00001 -0.00002 -0.04820 D39 0.05098 -0.00077 0.00001 -0.00001 0.00000 0.05098 D40 -3.09758 -0.00077 0.00000 -0.00001 -0.00001 -3.09759 D41 0.03976 0.00000 -0.00004 -0.00006 -0.00010 0.03966 D42 -3.10118 0.00000 -0.00004 -0.00006 -0.00010 -3.10127 D43 -3.09503 0.00000 -0.00003 -0.00006 -0.00009 -3.09512 D44 0.04722 0.00000 -0.00003 -0.00006 -0.00009 0.04713 D45 -3.13738 0.00000 0.00000 -0.00001 -0.00001 -3.13739 D46 0.00854 0.00000 -0.00001 0.00000 -0.00001 0.00853 D47 0.00356 0.00000 0.00000 0.00000 -0.00001 0.00355 D48 -3.13370 0.00000 -0.00001 0.00000 -0.00001 -3.13371 D49 3.13745 0.00000 0.00000 0.00001 0.00001 3.13746 D50 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D51 -0.00352 0.00000 0.00000 0.00001 0.00001 -0.00351 D52 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D53 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D54 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D55 3.13590 0.00000 0.00001 0.00000 0.00000 3.13590 D56 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D57 -0.00093 0.00000 0.00000 0.00001 0.00000 -0.00093 D58 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D59 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D60 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D61 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D62 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D63 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D64 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D65 0.00130 0.00000 0.00000 0.00000 0.00000 0.00129 D66 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D67 -3.14083 0.00000 0.00000 -0.00001 -0.00001 -3.14083 D68 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.885109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4059 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4715 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.343 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4822 -DE/DX = 0.0 ! ! R16 R(11,27) 1.092 -DE/DX = 0.0 ! ! R17 R(12,13) 1.343 -DE/DX = 0.0 ! ! R18 R(12,26) 1.092 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4714 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0901 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0541 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.758 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3077 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6758 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0164 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8622 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6622 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4756 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9111 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8731 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.445 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5796 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9752 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4192 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3459 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2347 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5799 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.792 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6274 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.1449 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7357 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.9255 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.095 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.9466 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7637 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.6158 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6058 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7773 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.507 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6559 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8371 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9256 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9103 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1637 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4544 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5647 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9808 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3999 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2451 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3549 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.061 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1937 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7453 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3216 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.013 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6654 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1256 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9661 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9388 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0304 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.074 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9098 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8614 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0256 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3111 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.742 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.78 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.167 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3051 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.3151 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.7507 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.6291 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -176.0908 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 4.2217 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 3.9654 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -175.7221 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1153 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9395 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.5074 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.3168 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0789 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.915 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.7446 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0914 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.7865 -DE/DX = 0.0008 ! ! D30 D(3,10,11,27) 3.0596 -DE/DX = -0.0008 ! ! D31 D(28,10,11,12) -2.5337 -DE/DX = 0.0008 ! ! D32 D(28,10,11,27) -177.2606 -DE/DX = -0.0008 ! ! D33 D(10,11,12,13) 89.9999 -DE/DX = -0.003 ! ! D34 D(10,11,12,26) -95.099 -DE/DX = -0.0015 ! ! D35 D(27,11,12,13) -95.0907 -DE/DX = -0.0015 ! ! D36 D(27,11,12,26) 79.8104 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.6387 -DE/DX = 0.0008 ! ! D38 D(11,12,13,25) -2.7606 -DE/DX = 0.0008 ! ! D39 D(26,12,13,14) 2.921 -DE/DX = -0.0008 ! ! D40 D(26,12,13,25) -177.4784 -DE/DX = -0.0008 ! ! D41 D(12,13,14,15) 2.2779 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -177.6843 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -177.3323 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 2.7055 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.7587 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.4895 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.2038 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.548 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.7627 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1665 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.2016 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8692 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0797 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9599 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.6739 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.2063 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0534 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9466 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.8263 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0669 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0561 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9131 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9492 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.02 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0743 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.997 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9563 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01677702 RMS(Int)= 0.00369510 Iteration 2 RMS(Cart)= 0.00012523 RMS(Int)= 0.00369465 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00369465 Iteration 1 RMS(Cart)= 0.00855492 RMS(Int)= 0.00187703 Iteration 2 RMS(Cart)= 0.00435379 RMS(Int)= 0.00209838 Iteration 3 RMS(Cart)= 0.00221306 RMS(Int)= 0.00235046 Iteration 4 RMS(Cart)= 0.00112421 RMS(Int)= 0.00250362 Iteration 5 RMS(Cart)= 0.00057090 RMS(Int)= 0.00258659 Iteration 6 RMS(Cart)= 0.00028987 RMS(Int)= 0.00262991 Iteration 7 RMS(Cart)= 0.00014717 RMS(Int)= 0.00265219 Iteration 8 RMS(Cart)= 0.00007471 RMS(Int)= 0.00266358 Iteration 9 RMS(Cart)= 0.00003793 RMS(Int)= 0.00266937 Iteration 10 RMS(Cart)= 0.00001926 RMS(Int)= 0.00267232 Iteration 11 RMS(Cart)= 0.00000977 RMS(Int)= 0.00267382 Iteration 12 RMS(Cart)= 0.00000496 RMS(Int)= 0.00267458 Iteration 13 RMS(Cart)= 0.00000252 RMS(Int)= 0.00267497 Iteration 14 RMS(Cart)= 0.00000128 RMS(Int)= 0.00267516 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00267526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451338 0.909325 -0.169216 2 6 0 0.439371 1.062226 1.216457 3 6 0 1.230234 0.249925 2.047965 4 6 0 2.033477 -0.731647 1.437441 5 6 0 2.046660 -0.885815 0.054438 6 6 0 1.256571 -0.066037 -0.757479 7 1 0 1.268452 -0.190302 -1.836910 8 1 0 2.674373 -1.651545 -0.394129 9 1 0 2.648929 -1.384672 2.049600 10 6 0 1.176899 0.465432 3.502615 11 6 0 1.903392 -0.151010 4.449109 12 6 0 1.833636 0.174277 5.893499 13 6 0 1.038773 -0.461305 6.769862 14 6 0 0.955004 -0.249863 8.223611 15 6 0 1.702587 0.724475 8.911455 16 6 0 1.584857 0.874855 10.289905 17 6 0 0.716281 0.057935 11.020370 18 6 0 -0.034474 -0.911156 10.354778 19 6 0 0.084898 -1.060328 8.973775 20 1 0 -0.503653 -1.818065 8.461271 21 1 0 -0.714621 -1.552183 10.909636 22 1 0 0.626373 0.178879 12.096481 23 1 0 2.172278 1.634958 10.798601 24 1 0 2.379714 1.373969 8.364008 25 1 0 0.363927 -1.223192 6.379390 26 1 0 2.561778 0.903018 6.255766 27 1 0 2.678913 -0.861677 4.155752 28 1 0 0.453438 1.213262 3.827682 29 1 0 -0.191289 1.824425 1.668719 30 1 0 -0.169440 1.551838 -0.788250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394135 0.000000 3 C 2.440774 1.405952 0.000000 4 C 2.788781 2.409976 1.407630 0.000000 5 C 2.411970 2.780023 2.435284 1.391632 0.000000 6 C 1.394914 2.416033 2.823303 2.421631 1.398387 7 H 2.158254 3.402830 3.909925 3.405832 2.160218 8 H 3.398607 3.867011 3.415399 2.147466 1.087005 9 H 3.874916 3.400527 2.164396 1.086260 2.142956 10 C 3.769061 2.475202 1.471494 2.536073 3.804244 11 C 4.955976 3.750378 2.525744 3.069886 4.457981 12 C 6.261594 4.960559 3.893321 4.551602 5.938334 13 C 7.097501 5.789710 4.778998 5.431136 6.803894 14 C 8.487459 7.147564 6.201947 6.888202 8.266290 15 C 9.168336 7.805304 6.896072 7.621723 9.008783 16 C 10.520422 9.147388 8.273203 9.008231 10.396058 17 C 11.225057 9.859107 8.989164 9.705203 11.086580 18 C 10.691334 9.360965 8.482378 9.155738 10.508509 19 C 9.359920 8.050271 7.141106 7.791104 9.134196 20 H 9.101427 7.853196 6.957977 7.546622 8.834479 21 H 11.408744 10.105669 9.249825 9.896857 11.220697 22 H 12.288674 10.917425 10.066895 10.790001 12.172164 23 H 11.125700 9.754408 8.909512 9.656677 11.036627 24 H 8.760733 7.412800 6.517452 7.247815 8.617802 25 H 6.887635 5.646654 4.656373 5.239454 6.553659 26 H 6.762721 5.470337 4.461517 5.115416 6.474700 27 H 5.177247 4.166102 2.788745 2.796911 4.149832 28 H 4.008438 2.615627 2.167677 3.463011 4.602374 29 H 2.151368 1.087759 2.154902 3.396554 3.867780 30 H 1.086918 2.151563 3.420260 3.875674 3.400496 6 7 8 9 10 6 C 0.000000 7 H 1.086625 0.000000 8 H 2.157782 2.488667 0.000000 9 H 3.399582 4.293856 2.458389 0.000000 10 C 4.293857 5.380418 4.680666 2.775070 0.000000 11 C 5.247300 6.318127 5.128642 2.799177 1.342998 12 C 6.680289 7.759612 6.601116 4.227362 2.496478 13 C 7.540858 8.614100 7.444100 5.072089 3.398945 14 C 8.988032 10.065580 8.898674 6.501969 4.780031 15 C 9.711443 10.795955 9.653172 7.240795 5.440497 16 C 11.092239 12.177616 11.032603 8.610479 6.811855 17 C 11.790887 12.871526 11.706718 9.289293 7.542869 18 C 11.218881 12.282284 11.109682 8.740758 7.093276 19 C 9.851839 10.910025 9.737173 7.390782 5.783943 20 H 9.547426 10.575561 9.409871 7.157941 5.711995 21 H 11.925427 12.971574 11.801282 9.478490 7.906490 22 H 12.871729 13.953062 12.789061 10.367027 8.616248 23 H 11.716437 12.798618 11.676062 9.267707 7.455870 24 H 9.302505 10.379816 9.270681 6.895965 5.089730 25 H 7.284966 8.330223 7.169534 4.898408 3.433397 26 H 7.199184 8.267977 7.124576 4.788837 3.112750 27 H 5.176480 6.192911 4.617936 2.170323 2.108045 28 H 4.827560 5.892524 5.564473 3.838101 1.090098 29 H 3.399497 4.298768 4.954769 4.302350 2.661198 30 H 2.156843 2.490436 4.301659 4.961823 4.626492 11 12 13 14 15 11 C 0.000000 12 C 1.482208 0.000000 13 C 2.495946 1.343050 0.000000 14 C 3.893081 2.526126 1.471432 0.000000 15 C 4.551849 3.070497 2.536364 1.407602 0.000000 16 C 5.938752 4.458822 3.804502 2.435421 1.391618 17 C 6.680896 5.248507 4.294232 2.823754 2.421693 18 C 6.261795 4.956915 3.769064 2.440952 2.788521 19 C 4.960482 3.751057 2.475063 1.405945 2.409631 20 H 4.966929 4.003223 2.660965 2.154860 3.396273 21 H 7.110252 5.885228 4.626244 3.420294 3.875409 22 H 7.760277 6.319374 5.380778 3.910362 3.405921 23 H 6.601367 5.129162 4.680800 3.415389 2.147303 24 H 4.228343 2.800157 2.776266 2.164795 1.086297 25 H 2.691750 2.085439 1.090118 2.167463 3.463635 26 H 2.192820 1.092013 2.108368 2.789851 2.796921 27 H 1.092034 2.192592 3.111901 4.460231 5.107426 28 H 2.085612 2.692960 3.435581 4.660096 5.257759 29 H 4.002574 4.967099 5.723572 6.970170 7.566629 30 H 5.884408 7.110257 7.914391 9.258734 9.913289 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.411695 1.394914 0.000000 19 C 2.779749 2.416135 1.394156 0.000000 20 H 3.867505 3.399501 2.151275 1.087759 0.000000 21 H 3.400320 2.156902 1.086914 2.151444 2.471779 22 H 2.160275 1.086611 2.158338 3.402958 4.298778 23 H 1.087011 2.157802 3.398445 3.866744 4.954502 24 H 2.142427 3.399296 3.874695 3.400558 4.302597 25 H 4.602673 4.827436 4.007467 2.614424 2.332551 26 H 4.150837 5.178945 5.180120 4.168600 4.654611 27 H 6.468411 7.198652 6.767041 5.475556 5.438832 28 H 6.569243 7.289625 6.881438 5.638023 5.619173 29 H 8.853318 9.560207 9.107997 7.858875 7.713888 30 H 11.236610 11.935651 11.412784 10.108671 9.849953 21 22 23 24 25 21 H 0.000000 22 H 2.490671 0.000000 23 H 4.301672 2.488871 0.000000 24 H 4.961602 4.293459 2.457313 0.000000 25 H 4.668471 5.892351 5.564943 3.840228 0.000000 26 H 6.198492 6.195491 4.617878 2.167862 3.060491 27 H 7.589981 8.267457 7.114585 4.774626 3.230236 28 H 7.691951 8.335039 7.192076 4.930986 3.529240 29 H 9.852406 10.588419 9.432767 7.186088 5.637966 30 H 12.114978 12.982088 11.821408 9.502297 7.704566 26 27 28 29 30 26 H 0.000000 27 H 2.745529 0.000000 28 H 3.230626 3.060350 0.000000 29 H 5.428570 4.651724 2.334591 0.000000 30 H 7.582789 6.195267 4.670058 2.472140 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4241247 0.1438593 0.1434142 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.7667986478 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002396 0.002884 -0.000110 Rot= 1.000000 -0.000152 0.000000 -0.000011 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101452903 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025931 0.000025239 -0.000004252 2 6 0.000008883 -0.000007729 0.000002463 3 6 -0.000125659 -0.000026749 0.000000762 4 6 0.000006338 -0.000003858 0.000008435 5 6 -0.000012222 0.000015948 -0.000007369 6 6 0.000026707 -0.000027203 0.000014856 7 1 -0.000001832 -0.000003202 0.000004515 8 1 -0.000007089 0.000007082 0.000001354 9 1 -0.000036034 -0.000012569 -0.000006135 10 6 -0.002220163 -0.002075026 0.000304819 11 6 0.003054933 0.006037552 -0.001548641 12 6 0.003029758 -0.005971226 0.001826103 13 6 -0.002227526 0.002026195 -0.000512612 14 6 -0.000113371 0.000039209 -0.000001545 15 6 0.000029363 0.000002504 0.000002024 16 6 0.000005290 -0.000014750 0.000010531 17 6 -0.000001930 0.000001263 -0.000023050 18 6 0.000008733 -0.000013122 0.000005574 19 6 -0.000005826 0.000014080 -0.000003506 20 1 -0.000008672 0.000020595 -0.000002514 21 1 0.000010915 0.000012731 -0.000005853 22 1 -0.000001899 0.000003260 -0.000003454 23 1 -0.000005342 -0.000011091 0.000001122 24 1 -0.000040352 0.000001395 -0.000003691 25 1 -0.000123253 0.000075461 0.000024821 26 1 -0.000571629 0.000781947 -0.000390140 27 1 -0.000595859 -0.000799826 0.000332685 28 1 -0.000123136 -0.000073786 -0.000036582 29 1 -0.000001096 -0.000016954 0.000000808 30 1 0.000016039 -0.000007370 0.000008472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006037552 RMS 0.001141595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508986 RMS 0.000431699 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00060 0.00205 0.00839 0.01791 0.01892 Eigenvalues --- 0.02010 0.02039 0.02063 0.02068 0.02099 Eigenvalues --- 0.02106 0.02120 0.02138 0.02144 0.02166 Eigenvalues --- 0.02186 0.02288 0.02311 0.02381 0.02424 Eigenvalues --- 0.02501 0.02603 0.02737 0.02797 0.02855 Eigenvalues --- 0.03061 0.13076 0.13436 0.14755 0.15453 Eigenvalues --- 0.15592 0.15877 0.15950 0.15997 0.16000 Eigenvalues --- 0.16007 0.16024 0.16068 0.16105 0.16175 Eigenvalues --- 0.17288 0.20622 0.20806 0.21507 0.21930 Eigenvalues --- 0.22023 0.22110 0.22450 0.22873 0.23621 Eigenvalues --- 0.25361 0.26981 0.34651 0.34792 0.35017 Eigenvalues --- 0.35043 0.35082 0.35111 0.35151 0.35173 Eigenvalues --- 0.35189 0.35196 0.35201 0.35254 0.35325 Eigenvalues --- 0.35403 0.35784 0.37411 0.38806 0.40055 Eigenvalues --- 0.41536 0.41806 0.42229 0.42398 0.44602 Eigenvalues --- 0.45271 0.45396 0.46255 0.46688 0.47066 Eigenvalues --- 0.47859 0.56528 0.573181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01403177D-04 EMin= 5.97850614D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02844383 RMS(Int)= 0.00031646 Iteration 2 RMS(Cart)= 0.00095311 RMS(Int)= 0.00008514 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008514 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000111 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 0.00000 0.00000 0.00008 0.00008 2.63461 R2 2.63601 0.00000 0.00000 -0.00020 -0.00020 2.63581 R3 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.65686 -0.00003 0.00000 -0.00026 -0.00026 2.65661 R5 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05554 R6 2.66004 -0.00001 0.00000 0.00011 0.00011 2.66014 R7 2.78072 -0.00002 0.00000 0.00016 0.00016 2.78088 R8 2.62980 -0.00002 0.00000 -0.00023 -0.00023 2.62957 R9 2.05273 -0.00002 0.00000 -0.00006 -0.00006 2.05267 R10 2.64257 -0.00005 0.00000 0.00010 0.00010 2.64267 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R12 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R13 2.53790 0.00011 0.00000 -0.00068 -0.00068 2.53722 R14 2.05999 0.00002 0.00000 0.00013 0.00013 2.06011 R15 2.80097 0.00024 0.00000 0.00272 0.00272 2.80369 R16 2.06364 0.00001 0.00000 -0.00015 -0.00015 2.06350 R17 2.53800 0.00010 0.00000 -0.00061 -0.00061 2.53739 R18 2.06361 0.00001 0.00000 -0.00024 -0.00024 2.06337 R19 2.78060 -0.00001 0.00000 0.00018 0.00018 2.78078 R20 2.06003 0.00001 0.00000 0.00009 0.00009 2.06011 R21 2.65998 -0.00001 0.00000 -0.00029 -0.00029 2.65970 R22 2.65685 -0.00002 0.00000 0.00016 0.00016 2.65702 R23 2.62978 -0.00001 0.00000 0.00022 0.00022 2.63000 R24 2.05280 -0.00002 0.00000 -0.00005 -0.00005 2.05276 R25 2.64248 -0.00002 0.00000 -0.00029 -0.00029 2.64220 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63601 -0.00002 0.00000 0.00010 0.00010 2.63611 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63457 -0.00001 0.00000 -0.00022 -0.00022 2.63435 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R31 2.05557 -0.00001 0.00000 -0.00004 -0.00004 2.05553 A1 2.09532 0.00001 0.00000 -0.00001 -0.00002 2.09531 A2 2.09017 0.00000 0.00000 -0.00002 -0.00002 2.09015 A3 2.09769 -0.00001 0.00000 0.00004 0.00004 2.09773 A4 2.11722 -0.00001 0.00000 0.00006 0.00006 2.11728 A5 2.08872 0.00001 0.00000 0.00000 0.00000 2.08872 A6 2.07724 0.00000 0.00000 -0.00007 -0.00007 2.07718 A7 2.05710 0.00000 0.00000 -0.00005 -0.00005 2.05705 A8 2.07105 0.00007 0.00000 -0.00017 -0.00017 2.07088 A9 2.15504 -0.00007 0.00000 0.00022 0.00022 2.15526 A10 2.11028 0.00001 0.00000 0.00003 0.00003 2.11030 A11 2.09220 -0.00001 0.00000 0.00006 0.00006 2.09225 A12 2.08069 0.00000 0.00000 -0.00007 -0.00007 2.08062 A13 2.10216 0.00000 0.00000 0.00001 0.00001 2.10217 A14 2.08704 0.00000 0.00000 0.00019 0.00019 2.08722 A15 2.09398 0.00000 0.00000 -0.00019 -0.00019 2.09379 A16 2.08427 0.00000 0.00000 -0.00002 -0.00002 2.08425 A17 2.10041 0.00000 0.00000 0.00014 0.00014 2.10055 A18 2.09850 0.00000 0.00000 -0.00011 -0.00011 2.09838 A19 2.22669 -0.00007 0.00000 0.00059 0.00059 2.22727 A20 2.00348 -0.00002 0.00000 -0.00095 -0.00095 2.00253 A21 2.05300 0.00009 0.00000 0.00037 0.00037 2.05337 A22 2.16589 0.00037 0.00000 0.00020 -0.00022 2.16567 A23 2.08696 0.00028 0.00000 0.00374 0.00331 2.09027 A24 2.02419 -0.00043 0.00000 0.00165 0.00123 2.02542 A25 2.16502 0.00030 0.00000 -0.00021 -0.00062 2.16439 A26 2.02456 -0.00040 0.00000 0.00220 0.00178 2.02634 A27 2.08745 0.00032 0.00000 0.00356 0.00315 2.09059 A28 2.22732 0.00002 0.00000 0.00054 0.00054 2.22786 A29 2.05262 0.00004 0.00000 0.00031 0.00031 2.05294 A30 2.00322 -0.00007 0.00000 -0.00086 -0.00086 2.00237 A31 2.15558 -0.00001 0.00000 0.00056 0.00056 2.15615 A32 2.07094 0.00000 0.00000 -0.00033 -0.00033 2.07061 A33 2.05666 0.00001 0.00000 -0.00024 -0.00024 2.05643 A34 2.11053 0.00000 0.00000 0.00009 0.00009 2.11062 A35 2.09284 -0.00001 0.00000 0.00043 0.00042 2.09327 A36 2.07981 0.00001 0.00000 -0.00051 -0.00051 2.07930 A37 2.10233 0.00000 0.00000 0.00009 0.00009 2.10242 A38 2.08678 0.00001 0.00000 -0.00035 -0.00035 2.08644 A39 2.09407 0.00000 0.00000 0.00026 0.00026 2.09433 A40 2.08394 0.00001 0.00000 -0.00013 -0.00013 2.08380 A41 2.09867 -0.00001 0.00000 0.00014 0.00014 2.09882 A42 2.10057 0.00000 0.00000 -0.00001 -0.00001 2.10056 A43 2.09544 0.00000 0.00000 0.00000 0.00000 2.09545 A44 2.09779 0.00000 0.00000 0.00003 0.00003 2.09782 A45 2.08995 0.00000 0.00000 -0.00003 -0.00003 2.08992 A46 2.11746 0.00000 0.00000 0.00019 0.00019 2.11765 A47 2.07719 0.00000 0.00000 -0.00017 -0.00017 2.07702 A48 2.08854 0.00001 0.00000 -0.00002 -0.00002 2.08852 D1 0.00219 0.00001 0.00000 -0.00046 -0.00046 0.00174 D2 -3.14100 0.00001 0.00000 0.00029 0.00029 -3.14070 D3 -3.14053 0.00001 0.00000 -0.00027 -0.00027 -3.14079 D4 -0.00053 0.00000 0.00000 0.00048 0.00048 -0.00005 D5 0.00129 0.00000 0.00000 -0.00043 -0.00043 0.00086 D6 3.14002 -0.00001 0.00000 0.00026 0.00026 3.14028 D7 -3.13917 0.00000 0.00000 -0.00062 -0.00062 -3.13979 D8 -0.00044 0.00000 0.00000 0.00007 0.00007 -0.00037 D9 -0.00543 -0.00002 0.00000 0.00139 0.00139 -0.00404 D10 3.13709 -0.00002 0.00000 0.00187 0.00187 3.13896 D11 3.13775 -0.00001 0.00000 0.00064 0.00064 3.13839 D12 -0.00292 -0.00002 0.00000 0.00113 0.00113 -0.00179 D13 0.00533 0.00001 0.00000 -0.00147 -0.00147 0.00386 D14 -3.12963 0.00002 0.00000 -0.00303 -0.00303 -3.13266 D15 -3.13724 0.00002 0.00000 -0.00198 -0.00198 -3.13922 D16 0.01099 0.00002 0.00000 -0.00354 -0.00354 0.00744 D17 -3.07333 -0.00002 0.00000 -0.02007 -0.02007 -3.09339 D18 0.07372 0.00008 0.00000 -0.02006 -0.02006 0.05366 D19 0.06925 -0.00003 0.00000 -0.01955 -0.01955 0.04970 D20 -3.06689 0.00007 0.00000 -0.01955 -0.01955 -3.08644 D21 -0.00201 0.00000 0.00000 0.00063 0.00063 -0.00138 D22 -3.14053 0.00000 0.00000 -0.00020 -0.00020 -3.14073 D23 3.13299 -0.00001 0.00000 0.00218 0.00218 3.13517 D24 -0.00553 -0.00001 0.00000 0.00136 0.00136 -0.00418 D25 -0.00138 0.00000 0.00000 0.00034 0.00034 -0.00104 D26 -3.14011 0.00000 0.00000 -0.00035 -0.00035 -3.14045 D27 3.13713 0.00000 0.00000 0.00117 0.00117 3.13830 D28 -0.00160 0.00000 0.00000 0.00048 0.00048 -0.00111 D29 3.08707 0.00118 0.00000 0.02480 0.02483 3.11190 D30 0.06929 -0.00106 0.00000 -0.03142 -0.03144 0.03785 D31 -0.06011 0.00107 0.00000 0.02479 0.02482 -0.03529 D32 -3.07789 -0.00117 0.00000 -0.03143 -0.03145 -3.10934 D33 1.63363 -0.00351 0.00000 0.00000 0.00000 1.63363 D34 -1.62786 -0.00132 0.00000 0.05409 0.05409 -1.57378 D35 -1.62773 -0.00130 0.00000 0.05452 0.05451 -1.57322 D36 1.39397 0.00089 0.00000 0.10861 0.10859 1.50256 D37 3.08449 0.00116 0.00000 0.02336 0.02338 3.10787 D38 -0.06408 0.00105 0.00000 0.02307 0.02309 -0.04099 D39 0.06686 -0.00107 0.00000 -0.03246 -0.03248 0.03438 D40 -3.08171 -0.00117 0.00000 -0.03275 -0.03278 -3.11449 D41 0.03966 -0.00004 0.00000 -0.02855 -0.02855 0.01110 D42 -3.10127 -0.00003 0.00000 -0.02847 -0.02847 -3.12974 D43 -3.09512 0.00006 0.00000 -0.02827 -0.02827 -3.12340 D44 0.04713 0.00007 0.00000 -0.02819 -0.02819 0.01894 D45 -3.13739 0.00002 0.00000 -0.00181 -0.00181 -3.13920 D46 0.00853 0.00003 0.00000 -0.00430 -0.00430 0.00423 D47 0.00355 0.00001 0.00000 -0.00189 -0.00189 0.00165 D48 -3.13371 0.00002 0.00000 -0.00438 -0.00438 -3.13810 D49 3.13746 -0.00002 0.00000 0.00180 0.00180 3.13926 D50 -0.00291 -0.00002 0.00000 0.00096 0.00096 -0.00194 D51 -0.00351 -0.00001 0.00000 0.00188 0.00188 -0.00163 D52 3.13931 -0.00001 0.00000 0.00104 0.00104 3.14035 D53 -0.00139 0.00000 0.00000 0.00073 0.00073 -0.00066 D54 -3.14089 0.00000 0.00000 -0.00050 -0.00050 -3.14139 D55 3.13590 -0.00001 0.00000 0.00321 0.00321 3.13911 D56 -0.00360 -0.00001 0.00000 0.00197 0.00197 -0.00163 D57 -0.00093 0.00000 0.00000 0.00050 0.00050 -0.00043 D58 -3.14066 0.00000 0.00000 -0.00073 -0.00073 -3.14139 D59 3.13857 -0.00001 0.00000 0.00174 0.00174 3.14031 D60 -0.00117 0.00000 0.00000 0.00051 0.00051 -0.00065 D61 0.00098 0.00000 0.00000 -0.00052 -0.00052 0.00046 D62 -3.14008 0.00000 0.00000 -0.00087 -0.00087 -3.14095 D63 3.14071 0.00000 0.00000 0.00071 0.00071 3.14142 D64 -0.00035 0.00000 0.00000 0.00036 0.00035 0.00001 D65 0.00129 0.00001 0.00000 -0.00070 -0.00070 0.00059 D66 -3.14153 0.00000 0.00000 0.00014 0.00014 -3.14139 D67 -3.14083 0.00001 0.00000 -0.00035 -0.00035 -3.14118 D68 -0.00048 0.00000 0.00000 0.00050 0.00050 0.00002 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.106292 0.001800 NO RMS Displacement 0.029069 0.001200 NO Predicted change in Energy=-1.036774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424886 0.898048 -0.154924 2 6 0 0.434603 1.059784 1.229806 3 6 0 1.243111 0.257142 2.053453 4 6 0 2.042921 -0.722985 1.436011 5 6 0 2.034425 -0.886045 0.054114 6 6 0 1.226048 -0.076379 -0.750004 7 1 0 1.221364 -0.207469 -1.828677 8 1 0 2.659968 -1.650254 -0.400023 9 1 0 2.673914 -1.366904 2.041901 10 6 0 1.210225 0.480362 3.507631 11 6 0 1.939244 -0.140608 4.448698 12 6 0 1.868151 0.173159 5.897046 13 6 0 1.075877 -0.473008 6.767497 14 6 0 0.970628 -0.256137 8.219144 15 6 0 1.715083 0.713606 8.916498 16 6 0 1.574530 0.870424 10.292209 17 6 0 0.686276 0.064126 11.010418 18 6 0 -0.060747 -0.901417 10.335421 19 6 0 0.081497 -1.056972 8.957409 20 1 0 -0.504350 -1.811763 8.437553 21 1 0 -0.755513 -1.534881 10.880712 22 1 0 0.579053 0.189572 12.084423 23 1 0 2.160607 1.626679 10.808112 24 1 0 2.409720 1.353236 8.379523 25 1 0 0.420174 -1.249847 6.373755 26 1 0 2.557162 0.940000 6.256824 27 1 0 2.682080 -0.885238 4.155284 28 1 0 0.500463 1.239593 3.836669 29 1 0 -0.193236 1.821058 1.687489 30 1 0 -0.209485 1.533116 -0.767773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394177 0.000000 3 C 2.440734 1.405815 0.000000 4 C 2.788702 2.409870 1.407686 0.000000 5 C 2.411909 2.779917 2.435243 1.391510 0.000000 6 C 1.394809 2.415968 2.823278 2.421578 1.398441 7 H 2.158239 3.402828 3.909893 3.405715 2.160194 8 H 3.398457 3.866897 3.415433 2.147462 1.086995 9 H 3.874813 3.400416 2.164453 1.086226 2.142771 10 C 3.769021 2.475036 1.471578 2.536343 3.804360 11 C 4.956351 3.750487 2.525867 3.070211 4.458374 12 C 6.263770 4.962287 3.894988 4.553510 5.940489 13 C 7.086854 5.781584 4.773186 5.424243 6.794036 14 C 8.470831 7.132308 6.193016 6.883215 8.258096 15 C 9.164568 7.800301 6.894382 7.624235 9.011254 16 C 10.510234 9.135778 8.268195 9.010582 10.397849 17 C 11.199492 9.834382 8.976333 9.702026 11.079753 18 C 10.654635 9.327589 8.463646 9.146407 10.492629 19 C 9.326019 8.020050 7.123261 7.780113 9.116568 20 H 9.057439 7.815308 6.934747 7.529649 8.808199 21 H 11.362119 10.064226 9.226394 9.883966 11.199105 22 H 12.260804 10.890402 10.053154 10.787231 12.165665 23 H 11.123479 9.749073 8.908507 9.662870 11.044373 24 H 8.774027 7.423319 6.525455 7.256555 8.629465 25 H 6.872926 5.638689 4.649005 5.224194 6.532688 26 H 6.757135 5.458069 4.456608 5.125446 6.487010 27 H 5.181980 4.170454 2.791658 2.798088 4.151993 28 H 4.006891 2.613887 2.167163 3.463242 4.602075 29 H 2.151397 1.087747 2.154729 3.396439 3.867661 30 H 1.086886 2.151561 3.420155 3.875563 3.400438 6 7 8 9 10 6 C 0.000000 7 H 1.086619 0.000000 8 H 2.157705 2.488425 0.000000 9 H 3.399486 4.293666 2.458348 0.000000 10 C 4.293910 5.380466 4.680922 2.775453 0.000000 11 C 5.247787 6.318643 5.129187 2.799323 1.342639 12 C 6.682651 7.762087 6.603399 4.228852 2.497308 13 C 7.529455 8.601505 7.434285 5.067942 3.399073 14 C 8.974584 10.051066 8.893113 6.503331 4.774745 15 C 9.711049 10.795875 9.658063 7.246237 5.437382 16 C 11.088207 12.173843 11.038832 8.618692 6.805540 17 C 11.773641 12.853110 11.706098 9.296927 7.532569 18 C 11.190316 12.251149 11.100126 8.745142 7.081201 19 C 9.823718 10.879366 9.724301 7.391950 5.773865 20 H 9.508787 10.533153 9.388383 7.155670 5.700679 21 H 11.888118 12.930531 11.787018 9.482287 7.892253 22 H 12.853476 13.933576 12.789705 10.376093 8.604900 23 H 11.720233 12.803699 11.688026 9.277472 7.450792 24 H 9.316284 10.394967 9.282456 6.901769 5.092743 25 H 7.264599 8.307126 7.145702 4.884465 3.439836 26 H 7.204202 8.275045 7.143780 4.806351 3.095734 27 H 5.180359 6.196841 4.619151 2.167592 2.109662 28 H 4.826575 5.891505 5.564551 3.839128 1.090164 29 H 3.399413 4.298772 4.954643 4.302239 2.660842 30 H 2.156745 2.490479 4.301493 4.961691 4.626331 11 12 13 14 15 11 C 0.000000 12 C 1.483650 0.000000 13 C 2.496543 1.342728 0.000000 14 C 3.894590 2.526259 1.471525 0.000000 15 C 4.554247 3.071254 2.536698 1.407451 0.000000 16 C 5.941534 4.459804 3.804873 2.435454 1.391736 17 C 6.683414 5.249314 4.294494 2.823940 2.421729 18 C 6.263570 4.957271 3.769022 2.441055 2.788407 19 C 4.961797 3.751158 2.474979 1.406032 2.409403 20 H 4.967381 4.002856 2.660539 2.154817 3.395992 21 H 7.111717 5.885401 4.626024 3.420336 3.875265 22 H 7.762953 6.320260 5.381036 3.910546 3.406014 23 H 6.604125 5.129993 4.681014 3.415231 2.147184 24 H 4.231348 2.801530 2.777216 2.164899 1.086273 25 H 2.691436 2.085386 1.090164 2.167007 3.463737 26 H 2.195189 1.091888 2.109877 2.792585 2.798967 27 H 1.091957 2.194634 3.094104 4.454188 5.114738 28 H 2.085575 2.693140 3.442943 4.654498 5.249440 29 H 4.002484 4.968426 5.716631 6.952110 7.558220 30 H 5.884722 7.112374 7.902973 9.238981 9.907606 16 17 18 19 20 16 C 0.000000 17 C 1.398191 0.000000 18 C 2.411518 1.394969 0.000000 19 C 2.779514 2.416085 1.394040 0.000000 20 H 3.867250 3.399440 2.151144 1.087740 0.000000 21 H 3.400137 2.156943 1.086885 2.151296 2.471593 22 H 2.160224 1.086609 2.158381 3.402889 4.298694 23 H 1.086997 2.157812 3.398399 3.866495 4.954234 24 H 2.142199 3.399070 3.874558 3.400541 4.302603 25 H 4.602431 4.826591 4.005932 2.612886 2.330184 26 H 4.153882 5.183052 5.184517 4.172526 4.658394 27 H 6.478493 7.202596 6.761469 5.463784 5.417528 28 H 6.554686 7.271790 6.865323 5.627764 5.611467 29 H 8.835718 9.527715 9.067312 7.823699 7.671867 30 H 11.222525 11.903198 11.367937 10.068386 9.798632 21 22 23 24 25 21 H 0.000000 22 H 2.490728 0.000000 23 H 4.301685 2.489088 0.000000 24 H 4.961438 4.293220 2.456598 0.000000 25 H 4.666492 5.891426 5.564803 3.841541 0.000000 26 H 6.203160 6.199755 4.619850 2.167569 3.061996 27 H 7.580928 8.273403 7.130343 4.788438 3.189164 28 H 7.674225 8.314696 7.176833 4.929067 3.555357 29 H 9.802746 10.552460 9.421471 7.195662 5.636294 30 H 12.058107 12.946268 11.816396 9.516597 7.690434 26 27 28 29 30 26 H 0.000000 27 H 2.786318 0.000000 28 H 3.190128 3.062004 0.000000 29 H 5.405532 4.656338 2.332015 0.000000 30 H 7.573050 6.200489 4.668090 2.472142 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3956838 0.1441639 0.1438682 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9394049277 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003602 0.001159 0.000261 Rot= 1.000000 -0.000044 -0.000024 0.000036 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101561167 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013192 0.000029685 0.000018448 2 6 -0.000024934 0.000019436 -0.000029059 3 6 0.000049047 -0.000055461 0.000021980 4 6 -0.000019286 0.000017808 0.000074652 5 6 -0.000033625 0.000024649 -0.000088532 6 6 0.000051167 -0.000059044 0.000004280 7 1 -0.000003817 0.000009906 -0.000000362 8 1 0.000004697 -0.000002528 0.000016770 9 1 0.000001909 -0.000001119 -0.000006137 10 6 -0.001433738 -0.001176235 0.000154154 11 6 0.001477542 0.002529483 -0.000359661 12 6 0.001480681 -0.002503280 0.000518898 13 6 -0.001413539 0.001158125 -0.000289766 14 6 -0.000102147 -0.000076080 0.000026105 15 6 0.000060094 0.000075775 0.000095881 16 6 0.000058655 0.000034451 -0.000116948 17 6 -0.000051353 -0.000067127 0.000009970 18 6 0.000009249 0.000033722 0.000071109 19 6 0.000024566 0.000020518 -0.000108293 20 1 -0.000008336 -0.000002765 -0.000000890 21 1 -0.000001883 0.000003488 0.000005983 22 1 -0.000000541 0.000007818 -0.000003886 23 1 -0.000010899 -0.000010025 0.000026085 24 1 -0.000005514 -0.000024918 -0.000035207 25 1 0.000008652 -0.000026888 0.000011126 26 1 -0.000051034 0.000036771 -0.000036051 27 1 -0.000066169 -0.000024945 0.000032082 28 1 0.000013712 0.000020719 -0.000004631 29 1 -0.000000675 0.000003404 -0.000006106 30 1 0.000000710 0.000004656 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529483 RMS 0.000521245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908647 RMS 0.000226348 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-04 DEPred=-1.04D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.4145D-01 5.1138D-01 Trust test= 1.04D+00 RLast= 1.70D-01 DXMaxT set to 5.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00205 0.00797 0.01791 0.01892 Eigenvalues --- 0.02010 0.02032 0.02062 0.02068 0.02098 Eigenvalues --- 0.02106 0.02120 0.02138 0.02144 0.02166 Eigenvalues --- 0.02186 0.02287 0.02311 0.02382 0.02424 Eigenvalues --- 0.02499 0.02601 0.02737 0.02797 0.02855 Eigenvalues --- 0.03064 0.13139 0.13488 0.14744 0.15457 Eigenvalues --- 0.15596 0.15881 0.15956 0.15997 0.16000 Eigenvalues --- 0.16007 0.16025 0.16079 0.16107 0.16184 Eigenvalues --- 0.17292 0.20617 0.20814 0.21508 0.21932 Eigenvalues --- 0.22026 0.22110 0.22448 0.22875 0.23621 Eigenvalues --- 0.25366 0.26981 0.34655 0.34792 0.35017 Eigenvalues --- 0.35043 0.35082 0.35111 0.35152 0.35173 Eigenvalues --- 0.35189 0.35196 0.35201 0.35254 0.35329 Eigenvalues --- 0.35404 0.35801 0.37415 0.38830 0.40049 Eigenvalues --- 0.41536 0.41806 0.42227 0.42399 0.44602 Eigenvalues --- 0.45271 0.45396 0.46255 0.46688 0.47066 Eigenvalues --- 0.47861 0.56528 0.572991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95187217D-06 EMin= 5.91809639D-04 Quartic linear search produced a step of 0.09442. Iteration 1 RMS(Cart)= 0.01952679 RMS(Int)= 0.00010473 Iteration 2 RMS(Cart)= 0.00017415 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000923 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 0.00000 0.00001 -0.00004 -0.00003 2.63458 R2 2.63581 0.00004 -0.00002 0.00008 0.00006 2.63587 R3 2.05392 0.00000 -0.00001 0.00002 0.00001 2.05393 R4 2.65661 0.00005 -0.00002 0.00021 0.00018 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66014 -0.00003 0.00001 -0.00010 -0.00009 2.66005 R7 2.78088 0.00000 0.00001 -0.00001 0.00001 2.78089 R8 2.62957 0.00005 -0.00002 0.00016 0.00013 2.62971 R9 2.05267 0.00000 -0.00001 -0.00001 -0.00002 2.05265 R10 2.64267 -0.00004 0.00001 -0.00010 -0.00009 2.64258 R11 2.05412 0.00000 0.00000 0.00000 -0.00001 2.05412 R12 2.05341 0.00000 0.00000 -0.00001 -0.00001 2.05341 R13 2.53722 0.00012 -0.00006 0.00024 0.00017 2.53739 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.80369 -0.00011 0.00026 -0.00035 -0.00009 2.80360 R16 2.06350 -0.00004 -0.00001 -0.00013 -0.00015 2.06335 R17 2.53739 0.00010 -0.00006 0.00018 0.00012 2.53751 R18 2.06337 -0.00002 -0.00002 -0.00009 -0.00011 2.06326 R19 2.78078 -0.00003 0.00002 -0.00002 0.00000 2.78078 R20 2.06011 0.00001 0.00001 0.00002 0.00003 2.06014 R21 2.65970 0.00006 -0.00003 0.00025 0.00022 2.65992 R22 2.65702 -0.00006 0.00002 -0.00020 -0.00019 2.65683 R23 2.63000 -0.00007 0.00002 -0.00025 -0.00023 2.62977 R24 2.05276 0.00000 0.00000 -0.00002 -0.00003 2.05273 R25 2.64220 0.00006 -0.00003 0.00021 0.00018 2.64238 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63611 -0.00003 0.00001 -0.00014 -0.00013 2.63598 R28 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63435 0.00006 -0.00002 0.00020 0.00018 2.63454 R30 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05392 R31 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 A1 2.09531 0.00000 0.00000 -0.00002 -0.00002 2.09529 A2 2.09015 0.00000 0.00000 -0.00003 -0.00003 2.09012 A3 2.09773 0.00000 0.00000 0.00004 0.00005 2.09777 A4 2.11728 0.00000 0.00001 0.00009 0.00010 2.11738 A5 2.08872 -0.00001 0.00000 -0.00010 -0.00010 2.08862 A6 2.07718 0.00001 -0.00001 0.00001 0.00000 2.07718 A7 2.05705 -0.00001 0.00000 -0.00012 -0.00012 2.05692 A8 2.07088 0.00003 -0.00002 -0.00026 -0.00027 2.07061 A9 2.15526 -0.00002 0.00002 0.00038 0.00040 2.15565 A10 2.11030 0.00001 0.00000 0.00002 0.00002 2.11033 A11 2.09225 0.00000 0.00001 0.00021 0.00022 2.09247 A12 2.08062 -0.00001 -0.00001 -0.00023 -0.00023 2.08038 A13 2.10217 0.00001 0.00000 0.00008 0.00008 2.10225 A14 2.08722 -0.00002 0.00002 -0.00023 -0.00022 2.08701 A15 2.09379 0.00001 -0.00002 0.00016 0.00014 2.09392 A16 2.08425 0.00000 0.00000 -0.00005 -0.00006 2.08419 A17 2.10055 -0.00001 0.00001 -0.00004 -0.00003 2.10053 A18 2.09838 0.00001 -0.00001 0.00010 0.00008 2.09847 A19 2.22727 -0.00006 0.00006 0.00024 0.00029 2.22757 A20 2.00253 0.00002 -0.00009 -0.00011 -0.00020 2.00233 A21 2.05337 0.00003 0.00003 -0.00013 -0.00010 2.05327 A22 2.16567 0.00001 -0.00002 -0.00057 -0.00064 2.16503 A23 2.09027 0.00007 0.00031 0.00017 0.00044 2.09071 A24 2.02542 -0.00003 0.00012 0.00045 0.00052 2.02594 A25 2.16439 0.00002 -0.00006 -0.00020 -0.00031 2.16409 A26 2.02634 -0.00004 0.00017 0.00012 0.00024 2.02658 A27 2.09059 0.00007 0.00030 0.00018 0.00043 2.09102 A28 2.22786 -0.00008 0.00005 -0.00003 0.00002 2.22788 A29 2.05294 0.00005 0.00003 0.00001 0.00004 2.05298 A30 2.00237 0.00003 -0.00008 0.00001 -0.00008 2.00229 A31 2.15615 -0.00009 0.00005 -0.00020 -0.00015 2.15600 A32 2.07061 0.00005 -0.00003 0.00007 0.00004 2.07065 A33 2.05643 0.00005 -0.00002 0.00013 0.00011 2.05653 A34 2.11062 -0.00001 0.00001 -0.00004 -0.00004 2.11059 A35 2.09327 -0.00004 0.00004 -0.00018 -0.00014 2.09312 A36 2.07930 0.00005 -0.00005 0.00023 0.00018 2.07948 A37 2.10242 -0.00001 0.00001 -0.00005 -0.00004 2.10239 A38 2.08644 0.00004 -0.00003 0.00031 0.00028 2.08671 A39 2.09433 -0.00002 0.00002 -0.00026 -0.00024 2.09409 A40 2.08380 0.00002 -0.00001 0.00007 0.00006 2.08386 A41 2.09882 -0.00002 0.00001 -0.00009 -0.00008 2.09874 A42 2.10056 0.00000 0.00000 0.00002 0.00002 2.10058 A43 2.09545 0.00000 0.00000 0.00000 0.00000 2.09544 A44 2.09782 -0.00001 0.00000 -0.00007 -0.00007 2.09775 A45 2.08992 0.00001 0.00000 0.00008 0.00007 2.09000 A46 2.11765 -0.00003 0.00002 -0.00011 -0.00009 2.11756 A47 2.07702 0.00002 -0.00002 0.00008 0.00006 2.07708 A48 2.08852 0.00001 0.00000 0.00003 0.00003 2.08855 D1 0.00174 0.00000 -0.00004 -0.00044 -0.00048 0.00125 D2 -3.14070 0.00000 0.00003 -0.00011 -0.00008 -3.14079 D3 -3.14079 0.00000 -0.00003 -0.00025 -0.00027 -3.14107 D4 -0.00005 0.00000 0.00005 0.00008 0.00013 0.00008 D5 0.00086 0.00000 -0.00004 -0.00027 -0.00031 0.00056 D6 3.14028 0.00000 0.00002 0.00036 0.00039 3.14067 D7 -3.13979 0.00000 -0.00006 -0.00046 -0.00052 -3.14030 D8 -0.00037 0.00000 0.00001 0.00017 0.00018 -0.00020 D9 -0.00404 0.00000 0.00013 0.00110 0.00123 -0.00282 D10 3.13896 0.00000 0.00018 0.00070 0.00087 3.13983 D11 3.13839 0.00000 0.00006 0.00077 0.00083 3.13922 D12 -0.00179 0.00000 0.00011 0.00037 0.00047 -0.00132 D13 0.00386 0.00000 -0.00014 -0.00107 -0.00121 0.00265 D14 -3.13266 0.00000 -0.00029 -0.00248 -0.00277 -3.13543 D15 -3.13922 0.00000 -0.00019 -0.00065 -0.00084 -3.14006 D16 0.00744 0.00000 -0.00033 -0.00206 -0.00239 0.00505 D17 -3.09339 0.00000 -0.00189 -0.01556 -0.01746 -3.11085 D18 0.05366 -0.00001 -0.00189 -0.01478 -0.01668 0.03698 D19 0.04970 0.00000 -0.00185 -0.01599 -0.01783 0.03186 D20 -3.08644 -0.00001 -0.00185 -0.01521 -0.01705 -3.10349 D21 -0.00138 0.00000 0.00006 0.00040 0.00046 -0.00092 D22 -3.14073 0.00000 -0.00002 -0.00026 -0.00028 -3.14101 D23 3.13517 0.00000 0.00021 0.00180 0.00200 3.13718 D24 -0.00418 0.00000 0.00013 0.00114 0.00127 -0.00291 D25 -0.00104 0.00000 0.00003 0.00028 0.00032 -0.00072 D26 -3.14045 0.00000 -0.00003 -0.00034 -0.00038 -3.14083 D27 3.13830 0.00000 0.00011 0.00095 0.00106 3.13936 D28 -0.00111 0.00000 0.00005 0.00032 0.00036 -0.00075 D29 3.11190 0.00051 0.00234 0.00017 0.00251 3.11441 D30 0.03785 -0.00049 -0.00297 -0.00078 -0.00375 0.03410 D31 -0.03529 0.00051 0.00234 -0.00063 0.00171 -0.03358 D32 -3.10934 -0.00049 -0.00297 -0.00158 -0.00455 -3.11389 D33 1.63363 -0.00191 0.00000 0.00000 0.00000 1.63363 D34 -1.57378 -0.00093 0.00511 0.00171 0.00682 -1.56696 D35 -1.57322 -0.00094 0.00515 0.00090 0.00605 -1.56717 D36 1.50256 0.00004 0.01025 0.00262 0.01287 1.51543 D37 3.10787 0.00052 0.00221 0.00124 0.00345 3.11132 D38 -0.04099 0.00052 0.00218 -0.00012 0.00206 -0.03893 D39 0.03438 -0.00049 -0.00307 -0.00053 -0.00360 0.03078 D40 -3.11449 -0.00049 -0.00309 -0.00189 -0.00499 -3.11947 D41 0.01110 -0.00002 -0.00270 -0.01780 -0.02050 -0.00939 D42 -3.12974 -0.00001 -0.00269 -0.01760 -0.02028 3.13316 D43 -3.12340 -0.00001 -0.00267 -0.01648 -0.01915 3.14064 D44 0.01894 -0.00001 -0.00266 -0.01627 -0.01893 0.00001 D45 -3.13920 0.00000 -0.00017 -0.00116 -0.00133 -3.14052 D46 0.00423 0.00000 -0.00041 -0.00247 -0.00288 0.00135 D47 0.00165 0.00000 -0.00018 -0.00136 -0.00154 0.00012 D48 -3.13810 0.00000 -0.00041 -0.00268 -0.00309 -3.14119 D49 3.13926 0.00000 0.00017 0.00113 0.00130 3.14056 D50 -0.00194 0.00000 0.00009 0.00053 0.00062 -0.00132 D51 -0.00163 0.00000 0.00018 0.00132 0.00150 -0.00013 D52 3.14035 0.00000 0.00010 0.00073 0.00082 3.14118 D53 -0.00066 0.00000 0.00007 0.00055 0.00062 -0.00004 D54 -3.14139 0.00000 -0.00005 -0.00015 -0.00020 -3.14159 D55 3.13911 0.00000 0.00030 0.00186 0.00216 3.14127 D56 -0.00163 0.00000 0.00019 0.00116 0.00135 -0.00028 D57 -0.00043 0.00000 0.00005 0.00034 0.00039 -0.00004 D58 -3.14139 0.00000 -0.00007 -0.00008 -0.00015 -3.14153 D59 3.14031 0.00000 0.00016 0.00104 0.00121 3.14151 D60 -0.00065 0.00000 0.00005 0.00062 0.00067 0.00002 D61 0.00046 0.00000 -0.00005 -0.00038 -0.00043 0.00003 D62 -3.14095 0.00000 -0.00008 -0.00045 -0.00053 -3.14148 D63 3.14142 0.00000 0.00007 0.00004 0.00011 3.14152 D64 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 D65 0.00059 0.00000 -0.00007 -0.00047 -0.00054 0.00005 D66 -3.14139 0.00000 0.00001 0.00013 0.00014 -3.14125 D67 -3.14118 0.00000 -0.00003 -0.00040 -0.00043 3.14157 D68 0.00002 0.00000 0.00005 0.00020 0.00025 0.00027 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.060981 0.001800 NO RMS Displacement 0.019540 0.001200 NO Predicted change in Energy=-1.689159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406001 0.883936 -0.149888 2 6 0 0.420314 1.046644 1.234670 3 6 0 1.245744 0.257468 2.054702 4 6 0 2.058910 -0.709125 1.433488 5 6 0 2.045858 -0.873133 0.051668 6 6 0 1.219921 -0.077629 -0.748646 7 1 0 1.212000 -0.209177 -1.827240 8 1 0 2.682260 -1.626653 -0.405224 9 1 0 2.705222 -1.340900 2.035987 10 6 0 1.215642 0.480656 3.508950 11 6 0 1.945718 -0.140770 4.449027 12 6 0 1.874286 0.171846 5.897559 13 6 0 1.082505 -0.476061 6.767265 14 6 0 0.973790 -0.258015 8.218479 15 6 0 1.731217 0.698888 8.919825 16 6 0 1.585548 0.858691 10.294539 17 6 0 0.679626 0.067809 11.007992 18 6 0 -0.079444 -0.885539 10.329250 19 6 0 0.067917 -1.044117 8.952023 20 1 0 -0.527506 -1.789282 8.429148 21 1 0 -0.787539 -1.507189 10.870984 22 1 0 0.568579 0.195488 12.081338 23 1 0 2.181838 1.604549 10.813863 24 1 0 2.441039 1.324921 8.386727 25 1 0 0.429149 -1.254617 6.372972 26 1 0 2.557751 0.943759 6.256892 27 1 0 2.685096 -0.888588 4.155276 28 1 0 0.506480 1.239938 3.839158 29 1 0 -0.217489 1.797891 1.695138 30 1 0 -0.241755 1.508311 -0.759726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394159 0.000000 3 C 2.440870 1.405911 0.000000 4 C 2.788733 2.409823 1.407639 0.000000 5 C 2.411856 2.779826 2.435280 1.391580 0.000000 6 C 1.394842 2.415968 2.823423 2.421652 1.398392 7 H 2.158250 3.402815 3.910035 3.405812 2.160197 8 H 3.398472 3.866804 3.415367 2.147391 1.086992 9 H 3.874837 3.400482 2.164534 1.086216 2.142683 10 C 3.768985 2.474922 1.471583 2.536577 3.804577 11 C 4.956891 3.750853 2.526134 3.070719 4.459053 12 C 6.263748 4.962039 3.894861 4.553913 5.941031 13 C 7.081967 5.776394 4.772102 5.427417 6.795952 14 C 8.464986 7.126153 6.191270 6.886006 8.259812 15 C 9.167886 7.803909 6.896408 7.624639 9.011906 16 C 10.510852 9.136428 8.268727 9.011123 10.398437 17 C 11.191033 9.825639 8.973175 9.704493 11.081201 18 C 10.638563 9.310986 8.457584 9.150861 10.495035 19 C 9.310020 8.003312 7.117193 7.784898 9.119091 20 H 9.034234 7.791106 6.925832 7.536281 8.811566 21 H 11.340266 10.041888 9.218193 9.889666 11.202132 22 H 12.251664 10.881023 10.049668 10.789630 12.167057 23 H 11.129992 9.755776 8.911443 9.662279 11.044558 24 H 8.786902 7.437250 6.531671 7.254716 8.629069 25 H 6.864521 5.630100 4.647653 5.229932 6.535914 26 H 6.758730 5.459115 4.455419 5.123094 6.485980 27 H 5.183681 4.171846 2.792416 2.798651 4.153127 28 H 4.006161 2.613072 2.167035 3.463543 4.602156 29 H 2.151319 1.087748 2.154818 3.396407 3.867571 30 H 1.086892 2.151531 3.420272 3.875599 3.400412 6 7 8 9 10 6 C 0.000000 7 H 1.086616 0.000000 8 H 2.157743 2.488581 0.000000 9 H 3.399434 4.293604 2.457985 0.000000 10 C 4.294045 5.380596 4.681077 2.776065 0.000000 11 C 5.248483 6.319379 5.129727 2.799986 1.342731 12 C 6.682998 7.762494 6.603975 4.229727 2.496923 13 C 7.527718 8.599623 7.438258 5.076037 3.398477 14 C 8.972315 10.048661 8.897207 6.511045 4.773237 15 C 9.713070 10.797851 9.657596 7.245457 5.439762 16 C 11.088836 12.174457 11.039231 8.619487 6.806170 17 C 11.769945 12.849254 11.710818 9.305073 7.529501 18 C 11.183060 12.243592 11.108789 8.760133 7.075325 19 C 9.816526 10.871917 9.733048 7.407768 5.767951 20 H 9.498165 10.522172 9.400807 7.178028 5.692058 21 H 11.878103 12.920057 11.798586 9.501800 7.884403 22 H 12.849409 13.929332 12.794612 10.384355 8.601503 23 H 11.723763 12.807330 11.685847 9.273658 7.453753 24 H 9.322731 10.401400 9.277305 6.892627 5.099715 25 H 7.261409 8.303570 7.152543 4.898714 3.439820 26 H 7.204900 8.276080 7.141871 4.801818 3.093042 27 H 5.181973 6.198557 4.619839 2.167113 2.109943 28 H 4.826274 5.891160 5.564723 3.840133 1.090164 29 H 3.399382 4.298710 4.954551 4.302375 2.660618 30 H 2.156808 2.490533 4.301574 4.961722 4.626194 11 12 13 14 15 11 C 0.000000 12 C 1.483602 0.000000 13 C 2.496354 1.342792 0.000000 14 C 3.894503 2.526330 1.471525 0.000000 15 C 4.554017 3.071211 2.536700 1.407567 0.000000 16 C 5.941266 4.459659 3.804770 2.435427 1.391616 17 C 6.683301 5.249245 4.294400 2.823841 2.421683 18 C 6.263624 4.957319 3.769023 2.440992 2.788436 19 C 4.961769 3.751172 2.474923 1.405934 2.409496 20 H 4.967473 4.002945 2.660552 2.154773 3.396113 21 H 7.111914 5.885527 4.626099 3.420306 3.875297 22 H 7.762844 6.320171 5.380936 3.910441 3.405922 23 H 6.604016 5.130037 4.681072 3.415340 2.147246 24 H 4.230730 2.801205 2.777014 2.164905 1.086259 25 H 2.691134 2.085482 1.090178 2.166966 3.463815 26 H 2.195259 1.091831 2.110147 2.793030 2.798987 27 H 1.091879 2.194876 3.092081 4.453741 5.111838 28 H 2.085594 2.692345 3.442422 4.651956 5.254131 29 H 4.002721 4.967885 5.708530 6.942612 7.563158 30 H 5.885203 7.112187 7.896011 9.230689 9.911684 16 17 18 19 20 16 C 0.000000 17 C 1.398287 0.000000 18 C 2.411585 1.394901 0.000000 19 C 2.779610 2.416108 1.394136 0.000000 20 H 3.867356 3.399470 2.151256 1.087749 0.000000 21 H 3.400179 2.156840 1.086887 2.151430 2.471793 22 H 2.160259 1.086602 2.158325 3.402925 4.298745 23 H 1.086998 2.157753 3.398350 3.866593 4.954342 24 H 2.142190 3.399108 3.874578 3.400530 4.302594 25 H 4.602392 4.826485 4.005873 2.612720 2.330003 26 H 4.153914 5.183396 5.185096 4.173087 4.659079 27 H 6.477078 7.203910 6.764662 5.466498 5.421996 28 H 6.556041 7.266089 6.854360 5.616995 5.595829 29 H 8.836443 9.514581 9.042552 7.798772 7.636151 30 H 11.223092 11.891307 11.345583 10.046335 9.766840 21 22 23 24 25 21 H 0.000000 22 H 2.490606 0.000000 23 H 4.301555 2.488885 0.000000 24 H 4.961460 4.293236 2.456902 0.000000 25 H 4.666501 5.891323 5.564914 3.841474 0.000000 26 H 6.203865 6.200071 4.619950 2.166819 3.062233 27 H 7.585683 8.275103 7.127818 4.781670 3.184564 28 H 7.659489 8.308325 7.182359 4.942684 3.556543 29 H 9.769578 10.538441 9.431081 7.215874 5.622995 30 H 12.027657 12.933409 11.825017 9.533552 7.678493 26 27 28 29 30 26 H 0.000000 27 H 2.791147 0.000000 28 H 3.184473 3.062176 0.000000 29 H 5.407504 4.657730 2.330722 0.000000 30 H 7.575545 6.202324 4.667078 2.472004 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3895756 0.1441197 0.1440712 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9734615422 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000534 -0.000119 0.000052 Rot= 1.000000 0.000011 -0.000003 0.000053 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101563066 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003879 0.000010504 0.000019051 2 6 -0.000002320 0.000003133 -0.000010312 3 6 0.000002364 0.000001085 -0.000002119 4 6 -0.000001139 0.000002333 0.000019013 5 6 -0.000003067 0.000006250 -0.000019044 6 6 0.000011045 -0.000014076 0.000003610 7 1 -0.000001628 0.000003971 -0.000001857 8 1 -0.000000787 -0.000000368 0.000000485 9 1 -0.000000435 0.000000791 0.000009239 10 6 -0.001229623 -0.001137715 0.000170967 11 6 0.001224727 0.002276550 -0.000423518 12 6 0.001244211 -0.002235504 0.000528199 13 6 -0.001241828 0.001092138 -0.000291755 14 6 -0.000016186 -0.000012478 0.000002056 15 6 0.000010217 0.000014740 0.000006617 16 6 0.000009562 0.000003639 -0.000011919 17 6 -0.000019740 -0.000019613 -0.000002357 18 6 0.000003335 0.000014339 0.000020310 19 6 0.000007894 0.000003228 -0.000020389 20 1 -0.000002971 -0.000000586 0.000006149 21 1 -0.000003290 -0.000002994 -0.000005193 22 1 0.000003951 0.000000971 0.000001367 23 1 -0.000001001 -0.000002316 0.000002859 24 1 0.000003663 -0.000007739 -0.000019108 25 1 -0.000000305 -0.000002709 0.000000406 26 1 -0.000002573 -0.000001037 0.000017955 27 1 -0.000000281 0.000000724 -0.000002903 28 1 0.000003513 0.000002903 0.000002867 29 1 0.000002280 0.000000348 0.000002096 30 1 0.000004291 -0.000000514 -0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276550 RMS 0.000463656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001737189 RMS 0.000204679 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-06 DEPred=-1.69D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 9.4145D-01 1.6868D-01 Trust test= 1.12D+00 RLast= 5.62D-02 DXMaxT set to 5.60D-01 ITU= 1 1 0 Eigenvalues --- 0.00055 0.00204 0.00813 0.01791 0.01892 Eigenvalues --- 0.02010 0.02031 0.02063 0.02068 0.02099 Eigenvalues --- 0.02106 0.02120 0.02138 0.02144 0.02166 Eigenvalues --- 0.02186 0.02287 0.02311 0.02382 0.02424 Eigenvalues --- 0.02498 0.02602 0.02737 0.02798 0.02856 Eigenvalues --- 0.03060 0.13192 0.13427 0.14674 0.15470 Eigenvalues --- 0.15601 0.15882 0.15957 0.15997 0.16000 Eigenvalues --- 0.16007 0.16024 0.16080 0.16114 0.16187 Eigenvalues --- 0.17283 0.20582 0.20628 0.21509 0.21900 Eigenvalues --- 0.22012 0.22102 0.22456 0.22841 0.23635 Eigenvalues --- 0.25106 0.26981 0.34633 0.34784 0.35008 Eigenvalues --- 0.35034 0.35081 0.35104 0.35152 0.35172 Eigenvalues --- 0.35187 0.35196 0.35200 0.35254 0.35311 Eigenvalues --- 0.35406 0.35662 0.37436 0.38949 0.39995 Eigenvalues --- 0.41534 0.41805 0.42186 0.42397 0.44599 Eigenvalues --- 0.45279 0.45397 0.46255 0.46688 0.47072 Eigenvalues --- 0.47860 0.56529 0.573731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.32297377D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08253 -0.08253 Iteration 1 RMS(Cart)= 0.00241354 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 -0.00001 0.00000 -0.00003 -0.00003 2.63454 R2 2.63587 0.00001 0.00001 0.00002 0.00003 2.63590 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65679 0.00000 0.00001 -0.00001 0.00000 2.65679 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66005 -0.00001 -0.00001 -0.00002 -0.00003 2.66002 R7 2.78089 -0.00002 0.00000 -0.00002 -0.00002 2.78087 R8 2.62971 0.00001 0.00001 0.00002 0.00003 2.62974 R9 2.05265 0.00000 0.00000 0.00001 0.00001 2.05266 R10 2.64258 -0.00001 -0.00001 -0.00002 -0.00002 2.64256 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53739 0.00001 0.00001 0.00002 0.00003 2.53743 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.80360 -0.00001 -0.00001 -0.00004 -0.00005 2.80355 R16 2.06335 0.00000 -0.00001 0.00000 -0.00001 2.06334 R17 2.53751 0.00000 0.00001 0.00002 0.00003 2.53754 R18 2.06326 0.00000 -0.00001 0.00000 -0.00001 2.06325 R19 2.78078 -0.00002 0.00000 -0.00002 -0.00002 2.78076 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R21 2.65992 0.00000 0.00002 0.00001 0.00003 2.65995 R22 2.65683 -0.00001 -0.00002 -0.00003 -0.00004 2.65678 R23 2.62977 -0.00001 -0.00002 -0.00001 -0.00003 2.62974 R24 2.05273 0.00001 0.00000 0.00001 0.00001 2.05274 R25 2.64238 0.00002 0.00001 0.00003 0.00005 2.64243 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63598 -0.00001 -0.00001 -0.00002 -0.00003 2.63595 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63454 0.00001 0.00002 0.00002 0.00003 2.63457 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 -0.00001 0.00000 2.05554 A1 2.09529 0.00000 0.00000 0.00001 0.00001 2.09530 A2 2.09012 0.00000 0.00000 0.00003 0.00003 2.09015 A3 2.09777 -0.00001 0.00000 -0.00004 -0.00004 2.09773 A4 2.11738 -0.00001 0.00001 -0.00003 -0.00003 2.11736 A5 2.08862 0.00001 -0.00001 0.00004 0.00003 2.08865 A6 2.07718 0.00000 0.00000 -0.00001 -0.00001 2.07717 A7 2.05692 0.00001 -0.00001 0.00004 0.00003 2.05696 A8 2.07061 0.00002 -0.00002 0.00004 0.00002 2.07062 A9 2.15565 -0.00003 0.00003 -0.00008 -0.00005 2.15560 A10 2.11033 0.00000 0.00000 -0.00001 -0.00001 2.11032 A11 2.09247 -0.00001 0.00002 -0.00004 -0.00002 2.09245 A12 2.08038 0.00001 -0.00002 0.00005 0.00003 2.08041 A13 2.10225 -0.00001 0.00001 -0.00002 -0.00002 2.10224 A14 2.08701 0.00000 -0.00002 0.00002 0.00000 2.08701 A15 2.09392 0.00000 0.00001 0.00001 0.00002 2.09394 A16 2.08419 0.00000 0.00000 0.00001 0.00001 2.08420 A17 2.10053 0.00000 0.00000 -0.00003 -0.00003 2.10049 A18 2.09847 0.00000 0.00001 0.00002 0.00002 2.09849 A19 2.22757 -0.00003 0.00002 -0.00011 -0.00008 2.22748 A20 2.00233 0.00002 -0.00002 0.00007 0.00005 2.00239 A21 2.05327 0.00001 -0.00001 0.00004 0.00003 2.05330 A22 2.16503 0.00001 -0.00005 0.00000 -0.00005 2.16498 A23 2.09071 0.00004 0.00004 -0.00003 0.00000 2.09071 A24 2.02594 -0.00001 0.00004 0.00002 0.00006 2.02601 A25 2.16409 0.00004 -0.00003 0.00013 0.00011 2.16420 A26 2.02658 -0.00001 0.00002 0.00005 0.00007 2.02665 A27 2.09102 0.00001 0.00004 -0.00019 -0.00016 2.09087 A28 2.22788 -0.00007 0.00000 -0.00028 -0.00028 2.22760 A29 2.05298 0.00003 0.00000 0.00014 0.00014 2.05312 A30 2.00229 0.00003 -0.00001 0.00014 0.00014 2.00243 A31 2.15600 -0.00005 -0.00001 -0.00019 -0.00021 2.15580 A32 2.07065 0.00004 0.00000 0.00016 0.00016 2.07081 A33 2.05653 0.00001 0.00001 0.00004 0.00005 2.05658 A34 2.11059 0.00000 0.00000 -0.00001 -0.00001 2.11057 A35 2.09312 -0.00002 -0.00001 -0.00011 -0.00013 2.09300 A36 2.07948 0.00002 0.00001 0.00012 0.00014 2.07962 A37 2.10239 0.00000 0.00000 -0.00002 -0.00002 2.10236 A38 2.08671 0.00000 0.00002 0.00003 0.00005 2.08677 A39 2.09409 0.00000 -0.00002 -0.00001 -0.00003 2.09406 A40 2.08386 0.00000 0.00000 0.00001 0.00002 2.08388 A41 2.09874 -0.00001 -0.00001 -0.00003 -0.00003 2.09871 A42 2.10058 0.00000 0.00000 0.00001 0.00001 2.10059 A43 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A44 2.09775 0.00001 -0.00001 0.00002 0.00002 2.09776 A45 2.09000 -0.00001 0.00001 -0.00003 -0.00003 2.08997 A46 2.11756 -0.00001 -0.00001 -0.00003 -0.00004 2.11752 A47 2.07708 0.00001 0.00000 0.00005 0.00006 2.07713 A48 2.08855 0.00000 0.00000 -0.00002 -0.00002 2.08853 D1 0.00125 0.00000 -0.00004 -0.00001 -0.00005 0.00120 D2 -3.14079 0.00000 -0.00001 0.00004 0.00003 -3.14075 D3 -3.14107 0.00000 -0.00002 -0.00003 -0.00005 -3.14112 D4 0.00008 0.00000 0.00001 0.00002 0.00003 0.00011 D5 0.00056 0.00000 -0.00003 -0.00006 -0.00009 0.00047 D6 3.14067 0.00000 0.00003 -0.00001 0.00002 3.14069 D7 -3.14030 0.00000 -0.00004 -0.00004 -0.00009 -3.14039 D8 -0.00020 0.00000 0.00001 0.00001 0.00003 -0.00017 D9 -0.00282 0.00000 0.00010 0.00007 0.00017 -0.00264 D10 3.13983 0.00000 0.00007 0.00009 0.00016 3.13999 D11 3.13922 0.00000 0.00007 0.00002 0.00009 3.13931 D12 -0.00132 0.00000 0.00004 0.00004 0.00007 -0.00124 D13 0.00265 0.00000 -0.00010 -0.00006 -0.00016 0.00249 D14 -3.13543 0.00000 -0.00023 -0.00009 -0.00032 -3.13575 D15 -3.14006 0.00000 -0.00007 -0.00007 -0.00014 -3.14020 D16 0.00505 0.00000 -0.00020 -0.00011 -0.00031 0.00475 D17 -3.11085 0.00000 -0.00144 -0.00074 -0.00218 -3.11303 D18 0.03698 0.00000 -0.00138 -0.00069 -0.00206 0.03492 D19 0.03186 0.00000 -0.00147 -0.00073 -0.00220 0.02966 D20 -3.10349 0.00000 -0.00141 -0.00067 -0.00208 -3.10556 D21 -0.00092 0.00000 0.00004 -0.00002 0.00002 -0.00090 D22 -3.14101 0.00000 -0.00002 0.00003 0.00001 -3.14100 D23 3.13718 0.00000 0.00017 0.00002 0.00018 3.13736 D24 -0.00291 0.00000 0.00010 0.00006 0.00017 -0.00274 D25 -0.00072 0.00000 0.00003 0.00008 0.00010 -0.00062 D26 -3.14083 0.00000 -0.00003 0.00002 -0.00001 -3.14084 D27 3.13936 0.00000 0.00009 0.00003 0.00012 3.13948 D28 -0.00075 0.00000 0.00003 -0.00002 0.00001 -0.00074 D29 3.11441 0.00044 0.00021 -0.00010 0.00011 3.11452 D30 0.03410 -0.00044 -0.00031 0.00010 -0.00021 0.03389 D31 -0.03358 0.00044 0.00014 -0.00016 -0.00002 -0.03360 D32 -3.11389 -0.00044 -0.00038 0.00004 -0.00033 -3.11423 D33 1.63363 -0.00174 0.00000 0.00000 0.00000 1.63363 D34 -1.56696 -0.00088 0.00056 -0.00019 0.00038 -1.56658 D35 -1.56717 -0.00088 0.00050 -0.00020 0.00030 -1.56687 D36 1.51543 -0.00003 0.00106 -0.00038 0.00068 1.51611 D37 3.11132 0.00044 0.00028 -0.00005 0.00024 3.11156 D38 -0.03893 0.00044 0.00017 -0.00016 0.00001 -0.03893 D39 0.03078 -0.00044 -0.00030 0.00014 -0.00016 0.03062 D40 -3.11947 -0.00044 -0.00041 0.00002 -0.00039 -3.11987 D41 -0.00939 0.00000 -0.00169 -0.00060 -0.00229 -0.01169 D42 3.13316 0.00000 -0.00167 -0.00060 -0.00227 3.13088 D43 3.14064 0.00000 -0.00158 -0.00049 -0.00207 3.13858 D44 0.00001 0.00000 -0.00156 -0.00048 -0.00205 -0.00204 D45 -3.14052 0.00000 -0.00011 -0.00001 -0.00012 -3.14064 D46 0.00135 0.00000 -0.00024 -0.00014 -0.00038 0.00097 D47 0.00012 0.00000 -0.00013 -0.00001 -0.00014 -0.00002 D48 -3.14119 0.00000 -0.00026 -0.00015 -0.00040 -3.14159 D49 3.14056 0.00000 0.00011 0.00005 0.00016 3.14072 D50 -0.00132 0.00000 0.00005 0.00004 0.00009 -0.00123 D51 -0.00013 0.00000 0.00012 0.00005 0.00017 0.00005 D52 3.14118 0.00000 0.00007 0.00004 0.00011 3.14128 D53 -0.00004 0.00000 0.00005 -0.00002 0.00003 0.00000 D54 -3.14159 0.00000 -0.00002 -0.00004 -0.00006 3.14154 D55 3.14127 0.00000 0.00018 0.00012 0.00029 3.14157 D56 -0.00028 0.00000 0.00011 0.00009 0.00020 -0.00008 D57 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D58 -3.14153 0.00000 -0.00001 -0.00006 -0.00007 3.14158 D59 3.14151 0.00000 0.00010 0.00003 0.00013 -3.14154 D60 0.00002 0.00000 0.00006 -0.00003 0.00002 0.00004 D61 0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00003 D62 -3.14148 0.00000 -0.00004 -0.00003 -0.00008 -3.14156 D63 3.14152 0.00000 0.00001 0.00010 0.00011 -3.14156 D64 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D65 0.00005 0.00000 -0.00004 -0.00006 -0.00010 -0.00005 D66 -3.14125 0.00000 0.00001 -0.00005 -0.00003 -3.14128 D67 3.14157 0.00000 -0.00004 0.00000 -0.00003 3.14154 D68 0.00027 0.00000 0.00002 0.00002 0.00004 0.00031 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007369 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-5.827926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404105 0.882320 -0.149471 2 6 0 0.418520 1.045082 1.235061 3 6 0 1.245874 0.257632 2.054817 4 6 0 2.061014 -0.707117 1.433357 5 6 0 2.047874 -0.871166 0.051525 6 6 0 1.219893 -0.077515 -0.748496 7 1 0 1.211886 -0.209051 -1.827093 8 1 0 2.685823 -1.623253 -0.405571 9 1 0 2.709057 -1.337308 2.035661 10 6 0 1.215662 0.480601 3.509084 11 6 0 1.945743 -0.141019 4.449055 12 6 0 1.874142 0.171252 5.897625 13 6 0 1.082375 -0.476854 6.767221 14 6 0 0.973686 -0.258553 8.218390 15 6 0 1.733029 0.696880 8.919701 16 6 0 1.587370 0.857302 10.294328 17 6 0 0.679567 0.068486 11.007727 18 6 0 -0.081323 -0.883414 10.329028 19 6 0 0.066059 -1.042653 8.951862 20 1 0 -0.530785 -1.786718 8.429045 21 1 0 -0.790826 -1.503492 10.870724 22 1 0 0.568586 0.196607 12.081028 23 1 0 2.185160 1.601929 10.813694 24 1 0 2.444480 1.321021 8.386546 25 1 0 0.429037 -1.255427 6.372933 26 1 0 2.557215 0.943391 6.257205 27 1 0 2.684993 -0.888901 4.155176 28 1 0 0.506391 1.239724 3.839417 29 1 0 -0.220751 1.794939 1.695757 30 1 0 -0.245176 1.505275 -0.759135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394141 0.000000 3 C 2.440839 1.405913 0.000000 4 C 2.788727 2.409835 1.407624 0.000000 5 C 2.411864 2.779849 2.435276 1.391599 0.000000 6 C 1.394856 2.415972 2.823395 2.421645 1.398380 7 H 2.158244 3.402803 3.910009 3.405822 2.160203 8 H 3.398488 3.866827 3.415361 2.147405 1.086991 9 H 3.874836 3.400485 2.164510 1.086219 2.142720 10 C 3.768956 2.474925 1.471570 2.536520 3.804545 11 C 4.956845 3.750867 2.526087 3.070535 4.458904 12 C 6.263705 4.962047 3.894786 4.553695 5.940851 13 C 7.081528 5.775966 4.772102 5.427786 6.796194 14 C 8.464462 7.125626 6.191136 6.886230 8.259955 15 C 9.167896 7.804029 6.896151 7.623918 9.011241 16 C 10.510646 9.136289 8.268359 9.010468 10.397821 17 C 11.190231 9.824809 8.972796 9.704561 11.081226 18 C 10.637311 9.309628 8.457305 9.151701 10.495747 19 C 9.308817 8.001993 7.117018 7.785907 9.119924 20 H 9.032648 7.789331 6.925798 7.538077 8.813091 21 H 11.338635 10.040107 9.217913 9.890960 11.203264 22 H 12.250811 10.880139 10.049246 10.789669 12.167062 23 H 11.130183 9.756090 8.911078 9.661150 11.043520 24 H 8.787444 7.438036 6.531328 7.253083 8.627604 25 H 6.863843 5.629403 4.647870 5.231003 6.536703 26 H 6.759076 5.459513 4.455328 5.122489 6.485562 27 H 5.183595 4.171841 2.792330 2.798337 4.152853 28 H 4.006174 2.613097 2.167058 3.463548 4.602190 29 H 2.151322 1.087747 2.154815 3.396408 3.867593 30 H 1.086890 2.151532 3.420259 3.875592 3.400400 6 7 8 9 10 6 C 0.000000 7 H 1.086618 0.000000 8 H 2.157743 2.488611 0.000000 9 H 3.399443 4.293641 2.458031 0.000000 10 C 4.294007 5.380559 4.681036 2.775967 0.000000 11 C 5.248373 6.319273 5.129535 2.799683 1.342749 12 C 6.682877 7.762376 6.603738 4.229373 2.496882 13 C 7.527575 8.599461 7.438698 5.076824 3.398521 14 C 8.972091 10.048428 8.897557 6.511633 4.773098 15 C 9.712725 10.797495 9.656684 7.244347 5.439598 16 C 11.088411 12.174027 11.038459 8.618588 6.805851 17 C 11.769538 12.848851 11.711123 9.305539 7.529069 18 C 11.182761 12.243301 11.110178 8.761973 7.074909 19 C 9.816301 10.871692 9.734568 7.409865 5.767645 20 H 9.498079 10.522087 9.403389 7.181498 5.691822 21 H 11.877822 12.919790 11.800689 9.504479 7.883931 22 H 12.848970 13.928899 12.794911 10.384792 8.601023 23 H 11.723331 12.806889 11.684364 9.271863 7.453498 24 H 9.322258 10.400905 9.275145 6.889880 5.099601 25 H 7.261382 8.303504 7.153774 4.900726 3.440088 26 H 7.204895 8.276104 7.141203 4.800633 3.092913 27 H 5.181781 6.198369 4.619489 2.166562 2.109953 28 H 4.826298 5.891181 5.564754 3.840100 1.090162 29 H 3.399399 4.298709 4.954573 4.302357 2.660624 30 H 2.156795 2.490477 4.301564 4.961719 4.626197 11 12 13 14 15 11 C 0.000000 12 C 1.483575 0.000000 13 C 2.496414 1.342808 0.000000 14 C 3.894431 2.526164 1.471516 0.000000 15 C 4.553460 3.070691 2.536567 1.407583 0.000000 16 C 5.940731 4.459136 3.804665 2.435417 1.391599 17 C 6.683058 5.248877 4.294361 2.823803 2.421675 18 C 6.263723 4.957166 3.769078 2.440960 2.788441 19 C 4.961999 3.751146 2.475012 1.405910 2.409523 20 H 4.968082 4.003175 2.660769 2.154785 3.396153 21 H 7.112170 5.885451 4.626186 3.420271 3.875302 22 H 7.762575 6.319778 5.380899 3.910403 3.405905 23 H 6.603319 5.129455 4.680963 3.415357 2.147264 24 H 4.229673 2.800354 2.776670 2.164848 1.086265 25 H 2.691395 2.085583 1.090179 2.167052 3.463803 26 H 2.195279 1.091827 2.110063 2.792576 2.798024 27 H 1.091872 2.194888 3.092078 4.453720 5.110934 28 H 2.085627 2.692321 3.442445 4.651730 5.254389 29 H 4.002784 4.967960 5.707795 6.941775 7.563621 30 H 5.885207 7.112214 7.895395 9.229988 9.911946 16 17 18 19 20 16 C 0.000000 17 C 1.398311 0.000000 18 C 2.411604 1.394884 0.000000 19 C 2.779646 2.416113 1.394153 0.000000 20 H 3.867390 3.399461 2.151257 1.087747 0.000000 21 H 3.400206 2.156836 1.086888 2.151430 2.471767 22 H 2.160263 1.086604 2.158317 3.402937 4.298741 23 H 1.086997 2.157755 3.398349 3.866629 4.954375 24 H 2.142266 3.399169 3.874591 3.400504 4.302564 25 H 4.602467 4.826679 4.006189 2.613026 2.330478 26 H 4.152875 5.182517 5.184481 4.172699 4.658985 27 H 6.476356 7.203873 6.765278 5.467235 5.423400 28 H 6.555961 7.265428 6.853332 5.616069 5.594620 29 H 8.836508 9.513358 9.040264 7.796490 7.632926 30 H 11.223063 11.890271 11.343723 10.044515 9.764295 21 22 23 24 25 21 H 0.000000 22 H 2.490618 0.000000 23 H 4.301556 2.488850 0.000000 24 H 4.961474 4.293307 2.457073 0.000000 25 H 4.666875 5.891539 5.564963 3.841189 0.000000 26 H 6.203320 6.199133 4.618841 2.165504 3.062244 27 H 7.586674 8.275062 7.126706 4.779759 3.184670 28 H 7.658151 8.307594 7.182617 4.943599 3.556749 29 H 9.766506 10.537152 9.431990 7.217666 5.621648 30 H 12.025142 12.932309 11.825661 9.534762 7.677398 26 27 28 29 30 26 H 0.000000 27 H 2.791442 0.000000 28 H 3.184241 3.062197 0.000000 29 H 5.408237 4.657798 2.330725 0.000000 30 H 7.576156 6.202292 4.667125 2.472044 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3893618 0.1441174 0.1440919 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9844213834 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000065 0.000100 -0.000022 Rot= 1.000000 -0.000004 0.000003 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101563127 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001772 0.000002448 0.000001964 2 6 0.000000405 0.000001080 -0.000001703 3 6 -0.000003691 0.000004340 0.000001804 4 6 0.000002511 -0.000002243 -0.000000576 5 6 -0.000002228 -0.000000040 -0.000000652 6 6 0.000004363 0.000000312 0.000001111 7 1 0.000000076 0.000002269 -0.000000386 8 1 -0.000000123 0.000000546 -0.000000482 9 1 -0.000000748 0.000001050 0.000001505 10 6 -0.001203535 -0.001145462 0.000183262 11 6 0.001198573 0.002276830 -0.000434340 12 6 0.001223370 -0.002236585 0.000541366 13 6 -0.001223424 0.001099999 -0.000303347 14 6 -0.000003099 -0.000000029 0.000001509 15 6 0.000002607 -0.000000779 0.000003807 16 6 0.000000999 -0.000001332 -0.000001843 17 6 -0.000008067 -0.000006897 -0.000001216 18 6 0.000002003 0.000003415 0.000011149 19 6 0.000004763 0.000003084 -0.000009812 20 1 -0.000002816 -0.000000488 0.000001555 21 1 -0.000002484 -0.000001316 -0.000003980 22 1 0.000001660 0.000000981 0.000000192 23 1 0.000000750 -0.000001243 0.000000135 24 1 -0.000000174 -0.000001705 0.000002364 25 1 0.000000170 0.000000626 0.000000207 26 1 0.000001606 -0.000001531 0.000003858 27 1 0.000002369 -0.000000411 -0.000000322 28 1 0.000001209 -0.000000030 0.000003103 29 1 0.000002325 0.000001635 0.000000883 30 1 0.000002403 0.000001474 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276830 RMS 0.000461817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729348 RMS 0.000203440 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.10D-08 DEPred=-5.83D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.29D-03 DXMaxT set to 5.60D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00049 0.00200 0.00811 0.01792 0.01892 Eigenvalues --- 0.02010 0.02031 0.02062 0.02068 0.02101 Eigenvalues --- 0.02107 0.02120 0.02139 0.02144 0.02166 Eigenvalues --- 0.02186 0.02286 0.02313 0.02383 0.02430 Eigenvalues --- 0.02510 0.02601 0.02737 0.02798 0.02856 Eigenvalues --- 0.03081 0.13172 0.13494 0.14946 0.15465 Eigenvalues --- 0.15566 0.15760 0.15887 0.15957 0.15998 Eigenvalues --- 0.16001 0.16008 0.16040 0.16081 0.16184 Eigenvalues --- 0.17145 0.20244 0.20864 0.21567 0.21950 Eigenvalues --- 0.22067 0.22193 0.22451 0.22958 0.23645 Eigenvalues --- 0.25401 0.27046 0.34648 0.34798 0.35017 Eigenvalues --- 0.35041 0.35083 0.35096 0.35152 0.35172 Eigenvalues --- 0.35186 0.35196 0.35207 0.35254 0.35372 Eigenvalues --- 0.35420 0.35953 0.37467 0.39104 0.39709 Eigenvalues --- 0.41586 0.41855 0.42327 0.42443 0.44667 Eigenvalues --- 0.45294 0.45438 0.46266 0.46691 0.47037 Eigenvalues --- 0.47865 0.56522 0.574751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.93341971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03978 -0.03484 -0.00495 Iteration 1 RMS(Cart)= 0.00088721 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R2 2.63590 0.00000 0.00000 0.00000 0.00000 2.63590 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R7 2.78087 0.00000 0.00000 -0.00001 -0.00001 2.78086 R8 2.62974 0.00000 0.00000 0.00000 0.00000 2.62974 R9 2.05266 0.00000 0.00000 0.00000 0.00000 2.05265 R10 2.64256 0.00000 0.00000 0.00000 -0.00001 2.64255 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53743 -0.00001 0.00000 -0.00001 -0.00001 2.53742 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.80355 0.00000 0.00000 0.00000 0.00000 2.80355 R16 2.06334 0.00000 0.00000 0.00001 0.00001 2.06334 R17 2.53754 -0.00001 0.00000 -0.00002 -0.00001 2.53753 R18 2.06325 0.00000 0.00000 0.00001 0.00000 2.06326 R19 2.78076 0.00000 0.00000 0.00001 0.00001 2.78078 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R21 2.65995 0.00000 0.00000 0.00001 0.00001 2.65996 R22 2.65678 0.00000 0.00000 -0.00001 -0.00001 2.65677 R23 2.62974 0.00000 0.00000 0.00000 -0.00001 2.62974 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64243 0.00000 0.00000 0.00001 0.00001 2.64243 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63595 0.00000 0.00000 -0.00001 -0.00002 2.63593 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63457 0.00001 0.00000 0.00001 0.00002 2.63458 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A2 2.09015 0.00000 0.00000 0.00001 0.00001 2.09016 A3 2.09773 0.00000 0.00000 -0.00001 -0.00001 2.09772 A4 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A5 2.08865 0.00000 0.00000 0.00001 0.00001 2.08866 A6 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 A7 2.05696 0.00000 0.00000 0.00000 0.00001 2.05696 A8 2.07062 0.00000 0.00000 0.00001 0.00001 2.07063 A9 2.15560 -0.00001 0.00000 -0.00002 -0.00002 2.15559 A10 2.11032 0.00000 0.00000 0.00000 0.00000 2.11031 A11 2.09245 0.00000 0.00000 -0.00001 -0.00001 2.09244 A12 2.08041 0.00000 0.00000 0.00001 0.00001 2.08043 A13 2.10224 0.00000 0.00000 0.00000 0.00000 2.10223 A14 2.08701 0.00000 0.00000 0.00000 0.00000 2.08700 A15 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A16 2.08420 0.00000 0.00000 0.00000 0.00001 2.08421 A17 2.10049 0.00000 0.00000 -0.00001 -0.00001 2.10048 A18 2.09849 0.00000 0.00000 0.00000 0.00001 2.09850 A19 2.22748 0.00000 0.00000 0.00001 0.00001 2.22749 A20 2.00239 0.00000 0.00000 0.00001 0.00002 2.00240 A21 2.05330 0.00000 0.00000 -0.00003 -0.00003 2.05327 A22 2.16498 0.00001 -0.00001 0.00001 0.00000 2.16498 A23 2.09071 0.00004 0.00000 0.00000 0.00001 2.09072 A24 2.02601 -0.00001 0.00001 -0.00002 -0.00001 2.02600 A25 2.16420 0.00002 0.00000 0.00003 0.00003 2.16423 A26 2.02665 -0.00001 0.00000 -0.00002 -0.00001 2.02664 A27 2.09087 0.00004 0.00000 -0.00002 -0.00002 2.09084 A28 2.22760 0.00000 -0.00001 0.00002 0.00001 2.22761 A29 2.05312 0.00000 0.00001 -0.00001 0.00000 2.05312 A30 2.00243 0.00000 0.00001 -0.00001 0.00000 2.00243 A31 2.15580 0.00001 -0.00001 0.00004 0.00003 2.15583 A32 2.07081 0.00000 0.00001 -0.00002 -0.00002 2.07079 A33 2.05658 0.00000 0.00000 -0.00002 -0.00001 2.05656 A34 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A35 2.09300 0.00000 -0.00001 0.00002 0.00001 2.09301 A36 2.07962 0.00000 0.00001 -0.00002 -0.00001 2.07960 A37 2.10236 0.00000 0.00000 0.00001 0.00001 2.10237 A38 2.08677 0.00000 0.00000 -0.00001 -0.00001 2.08676 A39 2.09406 0.00000 0.00000 0.00000 0.00000 2.09405 A40 2.08388 0.00000 0.00000 -0.00001 -0.00001 2.08387 A41 2.09871 0.00000 0.00000 -0.00002 -0.00002 2.09869 A42 2.10059 0.00000 0.00000 0.00003 0.00003 2.10062 A43 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A44 2.09776 0.00000 0.00000 0.00003 0.00003 2.09779 A45 2.08997 0.00000 0.00000 -0.00003 -0.00003 2.08995 A46 2.11752 0.00000 0.00000 0.00002 0.00001 2.11754 A47 2.07713 0.00000 0.00000 0.00001 0.00001 2.07715 A48 2.08853 0.00000 0.00000 -0.00003 -0.00003 2.08850 D1 0.00120 0.00000 0.00000 -0.00001 -0.00001 0.00119 D2 -3.14075 0.00000 0.00000 -0.00003 -0.00003 -3.14078 D3 -3.14112 0.00000 0.00000 0.00002 0.00001 -3.14111 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D5 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D6 3.14069 0.00000 0.00000 0.00002 0.00002 3.14071 D7 -3.14039 0.00000 -0.00001 -0.00002 -0.00002 -3.14041 D8 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D9 -0.00264 0.00000 0.00001 0.00001 0.00003 -0.00262 D10 3.13999 0.00000 0.00001 -0.00001 0.00000 3.13999 D11 3.13931 0.00000 0.00001 0.00004 0.00004 3.13935 D12 -0.00124 0.00000 0.00001 0.00001 0.00002 -0.00123 D13 0.00249 0.00000 -0.00001 -0.00002 -0.00004 0.00245 D14 -3.13575 0.00000 -0.00003 -0.00005 -0.00008 -3.13583 D15 -3.14020 0.00000 -0.00001 0.00000 -0.00001 -3.14021 D16 0.00475 0.00000 -0.00002 -0.00003 -0.00005 0.00470 D17 -3.11303 0.00000 -0.00017 -0.00030 -0.00047 -3.11351 D18 0.03492 0.00000 -0.00016 -0.00024 -0.00041 0.03452 D19 0.02966 0.00000 -0.00018 -0.00033 -0.00050 0.02916 D20 -3.10556 0.00000 -0.00017 -0.00027 -0.00043 -3.10600 D21 -0.00090 0.00000 0.00000 0.00003 0.00003 -0.00087 D22 -3.14100 0.00000 0.00000 -0.00001 -0.00001 -3.14101 D23 3.13736 0.00000 0.00002 0.00006 0.00007 3.13743 D24 -0.00274 0.00000 0.00001 0.00001 0.00003 -0.00271 D25 -0.00062 0.00000 0.00001 -0.00002 -0.00002 -0.00063 D26 -3.14084 0.00000 0.00000 -0.00002 -0.00003 -3.14086 D27 3.13948 0.00000 0.00001 0.00002 0.00003 3.13951 D28 -0.00074 0.00000 0.00000 0.00002 0.00002 -0.00073 D29 3.11452 0.00044 0.00002 -0.00004 -0.00002 3.11450 D30 0.03389 -0.00044 -0.00003 0.00006 0.00004 0.03393 D31 -0.03360 0.00044 0.00001 -0.00010 -0.00009 -0.03369 D32 -3.11423 -0.00044 -0.00004 0.00000 -0.00003 -3.11426 D33 1.63363 -0.00173 0.00000 0.00000 0.00000 1.63363 D34 -1.56658 -0.00088 0.00005 -0.00010 -0.00005 -1.56663 D35 -1.56687 -0.00088 0.00004 -0.00010 -0.00006 -1.56693 D36 1.51611 -0.00003 0.00009 -0.00020 -0.00011 1.51600 D37 3.11156 0.00044 0.00003 -0.00011 -0.00008 3.11148 D38 -0.03893 0.00044 0.00001 -0.00017 -0.00016 -0.03909 D39 0.03062 -0.00044 -0.00002 -0.00001 -0.00003 0.03059 D40 -3.11987 -0.00044 -0.00004 -0.00007 -0.00011 -3.11997 D41 -0.01169 0.00000 -0.00019 -0.00087 -0.00107 -0.01275 D42 3.13088 0.00000 -0.00019 -0.00082 -0.00101 3.12987 D43 3.13858 0.00000 -0.00018 -0.00081 -0.00099 3.13759 D44 -0.00204 0.00000 -0.00018 -0.00076 -0.00094 -0.00297 D45 -3.14064 0.00000 -0.00001 -0.00004 -0.00005 -3.14069 D46 0.00097 0.00000 -0.00003 -0.00008 -0.00011 0.00086 D47 -0.00002 0.00000 -0.00001 -0.00009 -0.00010 -0.00012 D48 -3.14159 0.00000 -0.00003 -0.00013 -0.00016 3.14143 D49 3.14072 0.00000 0.00001 0.00003 0.00004 3.14076 D50 -0.00123 0.00000 0.00001 0.00000 0.00000 -0.00123 D51 0.00005 0.00000 0.00001 0.00008 0.00009 0.00014 D52 3.14128 0.00000 0.00001 0.00005 0.00005 3.14133 D53 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 D54 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D55 3.14157 0.00000 0.00002 0.00007 0.00010 -3.14152 D56 -0.00008 0.00000 0.00001 0.00005 0.00006 -0.00002 D57 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D58 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D59 -3.14154 0.00000 0.00001 0.00006 0.00007 -3.14146 D60 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D61 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00002 D62 -3.14156 0.00000 -0.00001 -0.00003 -0.00003 3.14159 D63 -3.14156 0.00000 0.00000 0.00000 0.00001 -3.14155 D64 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D65 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D66 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14126 D67 3.14154 0.00000 0.00000 -0.00003 -0.00003 3.14150 D68 0.00031 0.00000 0.00000 0.00000 0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002859 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-5.952177D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403466 0.881654 -0.149469 2 6 0 0.417832 1.044455 1.235059 3 6 0 1.245794 0.257614 2.054787 4 6 0 2.061623 -0.706539 1.433306 5 6 0 2.048524 -0.870633 0.051477 6 6 0 1.219928 -0.077598 -0.748513 7 1 0 1.211969 -0.209144 -1.827110 8 1 0 2.687020 -1.622243 -0.405639 9 1 0 2.710199 -1.336195 2.035596 10 6 0 1.215507 0.480575 3.509050 11 6 0 1.945722 -0.140851 4.449038 12 6 0 1.874033 0.171429 5.897601 13 6 0 1.082430 -0.476818 6.767229 14 6 0 0.973771 -0.258551 8.218412 15 6 0 1.733855 0.696147 8.919933 16 6 0 1.588116 0.856581 10.294546 17 6 0 0.679524 0.068489 11.007751 18 6 0 -0.082035 -0.882732 10.328867 19 6 0 0.065424 -1.041978 8.951702 20 1 0 -0.531973 -1.785509 8.428758 21 1 0 -0.792140 -1.502281 10.870378 22 1 0 0.568516 0.196631 12.081047 23 1 0 2.186489 1.600632 10.814066 24 1 0 2.445993 1.319665 8.386969 25 1 0 0.429157 -1.255453 6.372958 26 1 0 2.556962 0.943704 6.257171 27 1 0 2.685195 -0.888527 4.155183 28 1 0 0.505998 1.239471 3.839396 29 1 0 -0.221942 1.793870 1.695777 30 1 0 -0.246278 1.504133 -0.759125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 C 2.440837 1.405914 0.000000 4 C 2.788731 2.409840 1.407624 0.000000 5 C 2.411867 2.779853 2.435276 1.391600 0.000000 6 C 1.394858 2.415972 2.823389 2.421643 1.398377 7 H 2.158240 3.402799 3.910004 3.405823 2.160204 8 H 3.398492 3.866832 3.415361 2.147407 1.086992 9 H 3.874839 3.400485 2.164504 1.086218 2.142730 10 C 3.768956 2.474930 1.471567 2.536506 3.804536 11 C 4.956847 3.750875 2.526086 3.070517 4.458890 12 C 6.263708 4.962055 3.894783 4.553674 5.940834 13 C 7.081465 5.775887 4.772126 5.427921 6.796305 14 C 8.464440 7.125596 6.191179 6.886347 8.260059 15 C 9.168336 7.804519 6.896430 7.623945 9.011289 16 C 10.511016 9.136693 8.268589 9.010500 10.397870 17 C 11.190218 9.824790 8.972847 9.704682 11.081338 18 C 10.636930 9.309203 8.457181 9.151902 10.495912 19 C 9.308380 8.001498 7.116857 7.786116 9.120091 20 H 9.031876 7.788462 6.925483 7.538386 8.813332 21 H 11.337973 10.039386 9.217649 9.891182 11.203436 22 H 12.250796 10.880118 10.049294 10.789785 12.167171 23 H 11.130822 9.756786 8.911430 9.661123 11.043529 24 H 8.788318 7.439018 6.531842 7.253045 8.627619 25 H 6.863667 5.629184 4.647888 5.231291 6.536938 26 H 6.759173 5.459637 4.455324 5.122337 6.485443 27 H 5.183613 4.171867 2.792342 2.798316 4.152839 28 H 4.006194 2.613116 2.167065 3.463552 4.602201 29 H 2.151325 1.087747 2.154813 3.396410 3.867597 30 H 1.086889 2.151538 3.420262 3.875595 3.400398 6 7 8 9 10 6 C 0.000000 7 H 1.086618 0.000000 8 H 2.157742 2.488615 0.000000 9 H 3.399447 4.293651 2.458046 0.000000 10 C 4.293998 5.380551 4.681024 2.775936 0.000000 11 C 5.248363 6.319264 5.129516 2.799638 1.342745 12 C 6.682866 7.762366 6.603714 4.229324 2.496879 13 C 7.527594 8.599483 7.438867 5.077057 3.398536 14 C 8.972128 10.048468 8.897704 6.511813 4.773137 15 C 9.712963 10.797724 9.656591 7.244153 5.439927 16 C 11.088616 12.174227 11.038393 8.618444 6.806113 17 C 11.769585 12.848900 11.711280 9.305715 7.529118 18 C 11.182652 12.243200 11.110543 8.762450 7.074753 19 C 9.816164 10.871567 9.734953 7.410393 5.767436 20 H 9.497812 10.521839 9.403997 7.182345 5.691428 21 H 11.877574 12.919554 11.801166 9.505121 7.883624 22 H 12.849014 13.928946 12.795065 10.384962 8.601067 23 H 11.723649 12.807198 11.684145 9.271503 7.453899 24 H 9.322693 10.401321 9.274852 6.889363 5.100222 25 H 7.261405 8.303534 7.154149 4.901262 3.440074 26 H 7.204882 8.276090 7.141011 4.800324 3.092921 27 H 5.181780 6.198369 4.619463 2.166490 2.109955 28 H 4.826311 5.891195 5.564763 3.840084 1.090163 29 H 3.399402 4.298709 4.954577 4.302351 2.660632 30 H 2.156791 2.490461 4.301561 4.961722 4.626208 11 12 13 14 15 11 C 0.000000 12 C 1.483574 0.000000 13 C 2.496429 1.342801 0.000000 14 C 3.894448 2.526167 1.471523 0.000000 15 C 4.553499 3.070744 2.536599 1.407589 0.000000 16 C 5.940767 4.459182 3.804686 2.435420 1.391596 17 C 6.683097 5.248912 4.294382 2.823818 2.421684 18 C 6.263751 4.957174 3.769086 2.440973 2.788442 19 C 4.962009 3.751127 2.475001 1.405904 2.409512 20 H 4.968103 4.003153 2.660761 2.154789 3.396152 21 H 7.112172 5.885431 4.626167 3.420268 3.875303 22 H 7.762612 6.319811 5.380920 3.910418 3.405903 23 H 6.603357 5.129511 4.680987 3.415358 2.147258 24 H 4.229737 2.800453 2.776727 2.164859 1.086262 25 H 2.691426 2.085575 1.090178 2.167054 3.463822 26 H 2.195272 1.091830 2.110045 2.792558 2.798051 27 H 1.091874 2.194883 3.092110 4.453726 5.110683 28 H 2.085607 2.692293 3.442402 4.651738 5.254967 29 H 4.002794 4.967973 5.707630 6.941681 7.564296 30 H 5.885219 7.112230 7.895292 9.229938 9.912513 16 17 18 19 20 16 C 0.000000 17 C 1.398316 0.000000 18 C 2.411595 1.394875 0.000000 19 C 2.779630 2.416111 1.394161 0.000000 20 H 3.867374 3.399447 2.151247 1.087747 0.000000 21 H 3.400210 2.156846 1.086888 2.151421 2.471723 22 H 2.160256 1.086604 2.158327 3.402948 4.298741 23 H 1.086998 2.157758 3.398341 3.866614 4.954361 24 H 2.142253 3.399169 3.874590 3.400498 4.302573 25 H 4.602470 4.826677 4.006177 2.613005 2.330461 26 H 4.152909 5.182546 5.184485 4.172672 4.658961 27 H 6.476169 7.203907 6.765499 5.467481 5.423854 28 H 6.556412 7.265440 6.852938 5.615584 5.593759 29 H 8.837061 9.513277 9.039581 7.795708 7.631587 30 H 11.223545 11.890229 11.343177 10.043904 9.763225 21 22 23 24 25 21 H 0.000000 22 H 2.490664 0.000000 23 H 4.301567 2.488834 0.000000 24 H 4.961472 4.293290 2.457049 0.000000 25 H 4.666828 5.891541 5.564970 3.841237 0.000000 26 H 6.203307 6.199159 4.618885 2.165572 3.062230 27 H 7.586989 8.275097 7.126384 4.779262 3.184787 28 H 7.657485 8.307601 7.183350 4.944737 3.556611 29 H 9.765401 10.537070 9.432979 7.219058 5.621239 30 H 12.024219 12.932264 11.826514 9.535900 7.677117 26 27 28 29 30 26 H 0.000000 27 H 2.791392 0.000000 28 H 3.184268 3.062187 0.000000 29 H 5.408457 4.657829 2.330742 0.000000 30 H 7.576321 6.202320 4.667158 2.472060 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3893737 0.1441145 0.1440920 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9830560013 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000039 -0.000004 0.000004 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101563133 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000912 0.000001222 0.000000744 2 6 0.000001458 0.000001726 -0.000000312 3 6 -0.000001157 0.000002865 0.000000344 4 6 0.000000246 -0.000001076 -0.000002193 5 6 0.000001304 -0.000000182 0.000001915 6 6 0.000000285 0.000002104 0.000000064 7 1 0.000000483 0.000001600 0.000000019 8 1 -0.000000579 0.000000446 -0.000000558 9 1 -0.000000526 0.000000127 -0.000000036 10 6 -0.001210464 -0.001143432 0.000184244 11 6 0.001203664 0.002277019 -0.000431640 12 6 0.001234696 -0.002234015 0.000541299 13 6 -0.001227907 0.001098117 -0.000297282 14 6 -0.000000919 -0.000000699 -0.000000153 15 6 -0.000000421 -0.000001600 -0.000000242 16 6 -0.000000527 -0.000000902 0.000000537 17 6 -0.000001387 -0.000002536 -0.000000096 18 6 -0.000000660 0.000000936 0.000001929 19 6 0.000000174 0.000000348 -0.000001985 20 1 -0.000001625 -0.000000121 -0.000000086 21 1 -0.000001741 -0.000000555 -0.000001491 22 1 0.000000057 -0.000000744 0.000000019 23 1 0.000000278 -0.000001680 0.000000135 24 1 0.000001012 -0.000001315 0.000000015 25 1 -0.000001123 0.000000029 0.000000230 26 1 0.000000584 -0.000000562 0.000002821 27 1 0.000000199 -0.000000538 0.000000652 28 1 0.000000678 0.000000300 0.000000725 29 1 0.000001514 0.000001404 0.000000690 30 1 0.000001490 0.000001711 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277019 RMS 0.000462324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731327 RMS 0.000203665 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.99D-09 DEPred=-5.95D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.25D-03 DXMaxT set to 5.60D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00063 0.00172 0.00778 0.01793 0.01891 Eigenvalues --- 0.02008 0.02031 0.02061 0.02069 0.02102 Eigenvalues --- 0.02107 0.02120 0.02140 0.02144 0.02167 Eigenvalues --- 0.02187 0.02284 0.02310 0.02387 0.02433 Eigenvalues --- 0.02543 0.02599 0.02731 0.02798 0.02856 Eigenvalues --- 0.03072 0.13138 0.13542 0.14411 0.15055 Eigenvalues --- 0.15506 0.15634 0.15904 0.15960 0.15998 Eigenvalues --- 0.16001 0.16008 0.16039 0.16087 0.16195 Eigenvalues --- 0.17115 0.19784 0.20943 0.21536 0.21963 Eigenvalues --- 0.22072 0.22166 0.22459 0.22952 0.23653 Eigenvalues --- 0.25358 0.27592 0.34647 0.34798 0.35014 Eigenvalues --- 0.35043 0.35078 0.35087 0.35151 0.35171 Eigenvalues --- 0.35183 0.35196 0.35206 0.35254 0.35367 Eigenvalues --- 0.35396 0.35980 0.37503 0.39175 0.39773 Eigenvalues --- 0.41606 0.42011 0.42385 0.42665 0.44647 Eigenvalues --- 0.45300 0.45407 0.46249 0.46695 0.46985 Eigenvalues --- 0.47886 0.56526 0.576971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.92849264D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04323 -0.00699 -0.04655 0.01031 Iteration 1 RMS(Cart)= 0.00022818 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R2 2.63590 0.00000 0.00000 0.00000 0.00000 2.63590 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66002 0.00000 0.00000 0.00000 0.00000 2.66003 R7 2.78086 0.00000 0.00000 0.00000 0.00000 2.78086 R8 2.62974 0.00000 0.00000 0.00000 0.00000 2.62974 R9 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R10 2.64255 0.00000 0.00000 0.00000 0.00000 2.64255 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.80355 0.00000 0.00000 0.00000 0.00000 2.80355 R16 2.06334 0.00000 0.00000 0.00000 0.00000 2.06335 R17 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R18 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R19 2.78078 0.00000 0.00000 0.00000 0.00000 2.78078 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R21 2.65996 0.00000 0.00000 0.00000 0.00000 2.65996 R22 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R23 2.62974 0.00000 0.00000 0.00000 0.00000 2.62974 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63458 0.00000 0.00000 0.00000 0.00000 2.63459 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A2 2.09016 0.00000 0.00000 0.00000 0.00001 2.09017 A3 2.09772 0.00000 0.00000 0.00000 -0.00001 2.09772 A4 2.11736 0.00000 0.00000 0.00000 0.00000 2.11735 A5 2.08866 0.00000 0.00000 0.00000 0.00001 2.08867 A6 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 A7 2.05696 0.00000 0.00000 0.00000 0.00001 2.05697 A8 2.07063 0.00000 0.00000 0.00001 0.00001 2.07064 A9 2.15559 0.00000 -0.00001 -0.00001 -0.00002 2.15557 A10 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A11 2.09244 0.00000 0.00000 -0.00001 -0.00001 2.09243 A12 2.08043 0.00000 0.00000 0.00001 0.00001 2.08044 A13 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A14 2.08700 0.00000 0.00000 0.00000 0.00001 2.08701 A15 2.09395 0.00000 0.00000 0.00000 0.00000 2.09394 A16 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A17 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A18 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A19 2.22749 0.00000 -0.00001 0.00000 0.00000 2.22749 A20 2.00240 0.00000 0.00000 0.00000 0.00001 2.00241 A21 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05327 A22 2.16498 0.00001 0.00000 0.00000 0.00001 2.16499 A23 2.09072 0.00004 0.00000 0.00000 0.00000 2.09072 A24 2.02600 -0.00001 0.00000 0.00000 -0.00001 2.02599 A25 2.16423 0.00001 0.00001 0.00001 0.00002 2.16424 A26 2.02664 -0.00001 0.00000 0.00000 0.00000 2.02664 A27 2.09084 0.00004 -0.00001 -0.00001 -0.00002 2.09082 A28 2.22761 0.00000 -0.00001 0.00000 -0.00002 2.22759 A29 2.05312 0.00000 0.00000 0.00001 0.00001 2.05313 A30 2.00243 0.00000 0.00001 0.00000 0.00000 2.00243 A31 2.15583 0.00000 0.00000 0.00000 0.00000 2.15583 A32 2.07079 0.00000 0.00000 0.00000 0.00000 2.07080 A33 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A34 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A35 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A36 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A37 2.10237 0.00000 0.00000 0.00000 0.00000 2.10238 A38 2.08676 0.00000 0.00000 0.00000 0.00000 2.08675 A39 2.09405 0.00000 0.00000 0.00000 0.00000 2.09406 A40 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A41 2.09869 0.00000 0.00000 0.00000 -0.00001 2.09869 A42 2.10062 0.00000 0.00000 0.00001 0.00001 2.10063 A43 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A44 2.09779 0.00000 0.00000 0.00001 0.00001 2.09780 A45 2.08995 0.00000 0.00000 -0.00001 -0.00001 2.08994 A46 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A47 2.07715 0.00000 0.00000 0.00000 0.00001 2.07715 A48 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 D1 0.00119 0.00000 0.00000 0.00000 0.00001 0.00119 D2 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14079 D3 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D4 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D5 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D6 3.14071 0.00000 0.00000 0.00000 0.00000 3.14070 D7 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D8 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D9 -0.00262 0.00000 -0.00001 -0.00002 -0.00002 -0.00264 D10 3.13999 0.00000 0.00000 -0.00002 -0.00002 3.13997 D11 3.13935 0.00000 0.00000 -0.00001 -0.00001 3.13934 D12 -0.00123 0.00000 0.00000 -0.00001 -0.00001 -0.00124 D13 0.00245 0.00000 0.00001 0.00002 0.00002 0.00248 D14 -3.13583 0.00000 0.00001 0.00003 0.00005 -3.13578 D15 -3.14021 0.00000 0.00000 0.00002 0.00002 -3.14019 D16 0.00470 0.00000 0.00001 0.00003 0.00004 0.00474 D17 -3.11351 0.00000 0.00008 0.00029 0.00037 -3.11314 D18 0.03452 0.00000 0.00008 0.00026 0.00034 0.03485 D19 0.02916 0.00000 0.00008 0.00029 0.00037 0.02953 D20 -3.10600 0.00000 0.00008 0.00026 0.00034 -3.10566 D21 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D22 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D23 3.13743 0.00000 -0.00001 -0.00002 -0.00003 3.13740 D24 -0.00271 0.00000 -0.00001 -0.00001 -0.00002 -0.00273 D25 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D26 -3.14086 0.00000 0.00000 0.00000 0.00001 -3.14086 D27 3.13951 0.00000 -0.00001 -0.00002 -0.00002 3.13948 D28 -0.00073 0.00000 0.00000 0.00000 -0.00001 -0.00073 D29 3.11450 0.00044 -0.00002 0.00000 -0.00002 3.11447 D30 0.03393 -0.00044 0.00003 0.00000 0.00003 0.03396 D31 -0.03369 0.00044 -0.00002 0.00003 0.00001 -0.03368 D32 -3.11426 -0.00044 0.00003 0.00003 0.00006 -3.11419 D33 1.63363 -0.00173 0.00000 0.00000 0.00000 1.63363 D34 -1.56663 -0.00088 -0.00006 0.00001 -0.00005 -1.56668 D35 -1.56693 -0.00088 -0.00005 0.00000 -0.00006 -1.56698 D36 1.51600 -0.00003 -0.00011 0.00001 -0.00010 1.51589 D37 3.11148 0.00044 -0.00003 0.00000 -0.00003 3.11145 D38 -0.03909 0.00044 -0.00003 0.00000 -0.00003 -0.03911 D39 0.03059 -0.00044 0.00003 -0.00001 0.00002 0.03061 D40 -3.11997 -0.00044 0.00003 -0.00001 0.00002 -3.11995 D41 -0.01275 0.00000 0.00008 -0.00005 0.00003 -0.01272 D42 3.12987 0.00000 0.00008 -0.00005 0.00003 3.12991 D43 3.13759 0.00000 0.00008 -0.00005 0.00003 3.13762 D44 -0.00297 0.00000 0.00008 -0.00005 0.00003 -0.00294 D45 -3.14069 0.00000 0.00001 0.00000 0.00001 -3.14069 D46 0.00086 0.00000 0.00001 0.00000 0.00001 0.00087 D47 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00012 D48 3.14143 0.00000 0.00001 -0.00001 0.00000 3.14144 D49 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D50 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00124 D51 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00014 D52 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D53 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D54 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D55 -3.14152 0.00000 -0.00001 0.00001 0.00000 -3.14152 D56 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D57 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D58 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D59 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14147 D60 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00006 D61 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D62 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D63 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D64 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D65 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D66 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D67 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D68 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.706508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4059 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4716 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3427 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4836 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0919 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3428 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0918 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4715 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3942 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0516 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7576 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1907 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3155 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6714 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8552 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6386 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5061 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9121 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8878 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1998 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4491 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5766 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9743 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4162 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3488 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.235 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.626 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7292 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6438 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.0444 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7892 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.081 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.0011 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1177 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7966 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.6326 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6352 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7305 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5198 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6478 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8324 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9269 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9207 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1524 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4572 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5624 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9804 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3972 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2461 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3567 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0603 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1946 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.745 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.326 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0117 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6622 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0679 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9536 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9723 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0062 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0274 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9494 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9322 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0103 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1499 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9082 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8715 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0703 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1405 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.6697 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9207 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.2691 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -178.3907 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 1.9777 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 1.6709 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -177.9607 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0498 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9669 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.7616 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.1554 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0363 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9583 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.8805 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0416 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.4475 -DE/DX = 0.0004 ! ! D30 D(3,10,11,27) 1.9439 -DE/DX = -0.0004 ! ! D31 D(28,10,11,12) -1.9302 -DE/DX = 0.0004 ! ! D32 D(28,10,11,27) -178.4338 -DE/DX = -0.0004 ! ! D33 D(10,11,12,13) 93.6 -DE/DX = -0.0017 ! ! D34 D(10,11,12,26) -89.7615 -DE/DX = -0.0009 ! ! D35 D(27,11,12,13) -89.7783 -DE/DX = -0.0009 ! ! D36 D(27,11,12,26) 86.8603 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.2744 -DE/DX = 0.0004 ! ! D38 D(11,12,13,25) -2.2394 -DE/DX = 0.0004 ! ! D39 D(26,12,13,14) 1.7526 -DE/DX = -0.0004 ! ! D40 D(26,12,13,25) -178.7612 -DE/DX = -0.0004 ! ! D41 D(12,13,14,15) -0.7307 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 179.3285 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 179.7705 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -0.1704 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.9483 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.0495 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.007 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.9908 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.9523 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0705 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0081 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9852 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.002 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9968 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.9959 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.001 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0023 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9985 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9926 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0037 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0012 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -180.0001 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9975 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0036 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0041 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9811 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9949 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01705058 RMS(Int)= 0.00369508 Iteration 2 RMS(Cart)= 0.00012765 RMS(Int)= 0.00369463 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00369463 Iteration 1 RMS(Cart)= 0.00868990 RMS(Int)= 0.00187730 Iteration 2 RMS(Cart)= 0.00442183 RMS(Int)= 0.00209872 Iteration 3 RMS(Cart)= 0.00224777 RMS(Int)= 0.00235090 Iteration 4 RMS(Cart)= 0.00114205 RMS(Int)= 0.00250416 Iteration 5 RMS(Cart)= 0.00058011 RMS(Int)= 0.00258721 Iteration 6 RMS(Cart)= 0.00029463 RMS(Int)= 0.00263058 Iteration 7 RMS(Cart)= 0.00014963 RMS(Int)= 0.00265290 Iteration 8 RMS(Cart)= 0.00007599 RMS(Int)= 0.00266431 Iteration 9 RMS(Cart)= 0.00003859 RMS(Int)= 0.00267012 Iteration 10 RMS(Cart)= 0.00001960 RMS(Int)= 0.00267307 Iteration 11 RMS(Cart)= 0.00000995 RMS(Int)= 0.00267458 Iteration 12 RMS(Cart)= 0.00000505 RMS(Int)= 0.00267534 Iteration 13 RMS(Cart)= 0.00000257 RMS(Int)= 0.00267573 Iteration 14 RMS(Cart)= 0.00000130 RMS(Int)= 0.00267592 Iteration 15 RMS(Cart)= 0.00000066 RMS(Int)= 0.00267602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440900 0.902145 -0.171377 2 6 0 0.438973 1.065127 1.213210 3 6 0 1.239241 0.262023 2.044644 4 6 0 2.044156 -0.718653 1.434857 5 6 0 2.047287 -0.882949 0.052986 6 6 0 1.246244 -0.073621 -0.758725 7 1 0 1.250875 -0.205371 -1.837322 8 1 0 2.676881 -1.647482 -0.394987 9 1 0 2.671294 -1.361082 2.046339 10 6 0 1.192934 0.486080 3.498322 11 6 0 1.897416 -0.149366 4.448565 12 6 0 1.825511 0.178437 5.893690 13 6 0 1.059210 -0.483180 6.775870 14 6 0 0.966439 -0.263224 8.227909 15 6 0 1.716963 0.708391 8.916406 16 6 0 1.587221 0.869575 10.292541 17 6 0 0.704626 0.065364 11.020316 18 6 0 -0.047130 -0.902740 10.354466 19 6 0 0.084271 -1.062706 8.975749 20 1 0 -0.505358 -1.819461 8.463029 21 1 0 -0.737072 -1.534933 10.907362 22 1 0 0.606059 0.194149 12.094756 23 1 0 2.177765 1.626860 10.801826 24 1 0 2.408975 1.344612 8.372009 25 1 0 0.416204 -1.275781 6.392662 26 1 0 2.508047 0.954534 6.245713 27 1 0 2.636185 -0.900667 4.162270 28 1 0 0.494044 1.259047 3.818580 29 1 0 -0.192006 1.827479 1.664767 30 1 0 -0.187480 1.537395 -0.790234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394148 0.000000 3 C 2.440872 1.405947 0.000000 4 C 2.788800 2.409898 1.407641 0.000000 5 C 2.411924 2.779891 2.435282 1.391607 0.000000 6 C 1.394874 2.415979 2.823399 2.421679 1.398412 7 H 2.158246 3.402807 3.910020 3.405864 2.160243 8 H 3.398560 3.866881 3.415379 2.147415 1.087004 9 H 3.874935 3.400566 2.164544 1.086245 2.142767 10 C 3.769000 2.474973 1.471573 2.536503 3.804537 11 C 4.956912 3.750943 2.526118 3.070514 4.458892 12 C 6.263062 4.961412 3.894336 4.553435 5.940501 13 C 7.110955 5.807335 4.792937 5.436174 6.806856 14 C 8.496016 7.158823 6.211527 6.893072 8.269320 15 C 9.178980 7.816633 6.902794 7.623456 9.011198 16 C 10.526571 9.153741 8.277561 9.010540 10.398629 17 C 11.226030 9.861513 8.993730 9.710306 11.089831 18 C 10.690611 9.363298 8.489085 9.163339 10.512252 19 C 9.362572 8.056706 7.150460 7.799011 9.137913 20 H 9.102501 7.859548 6.969352 7.556918 8.838658 21 H 11.404624 10.105443 9.256492 9.906053 11.224759 22 H 12.287659 10.917626 10.070267 10.795127 12.175446 23 H 11.133423 9.761173 8.912454 9.657090 11.038737 24 H 8.778300 7.430171 6.525016 7.246671 8.619686 25 H 6.915966 5.683933 4.684815 5.247899 6.557914 26 H 6.742025 5.442370 4.442795 5.114595 6.475995 27 H 5.181690 4.170017 2.790634 2.796857 4.151304 28 H 4.006240 2.613157 2.167077 3.463564 4.602217 29 H 2.151335 1.087759 2.154861 3.396479 3.867647 30 H 1.086916 2.151573 3.420327 3.875691 3.400481 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 H 2.157791 2.488675 0.000000 9 H 3.399515 4.293726 2.458074 0.000000 10 C 4.294014 5.380573 4.681030 2.775935 0.000000 11 C 5.248393 6.319298 5.129514 2.799613 1.342776 12 C 6.682343 7.761834 6.603504 4.229371 2.496514 13 C 7.548035 8.619803 7.442691 5.073263 3.420478 14 C 8.992987 10.069415 8.899220 6.505662 4.793928 15 C 9.718089 10.802540 9.652648 7.238183 5.447904 16 C 11.096682 12.182045 11.033866 8.611092 6.816446 17 C 11.792305 12.872084 11.710370 9.297032 7.549558 18 C 11.218879 12.280506 11.114207 8.753564 7.104455 19 C 9.853347 10.909560 9.740343 7.402598 5.799145 20 H 9.547607 10.572932 9.413855 7.174618 5.731320 21 H 11.923362 12.967137 11.807237 9.495521 7.918541 22 H 12.872198 13.952713 12.793497 10.375675 8.621387 23 H 11.722018 12.804853 11.676431 9.264444 7.457374 24 H 9.313089 10.391058 9.267396 6.885035 5.095945 25 H 7.299074 8.341169 7.163868 4.897268 3.476301 26 H 7.191064 8.262041 7.134276 4.798278 3.081741 27 H 5.179974 6.196582 4.618223 2.165729 2.108759 28 H 4.826336 5.891226 5.564784 3.840095 1.090179 29 H 3.399420 4.298723 4.954639 4.302442 2.660702 30 H 2.156833 2.490481 4.301653 4.961845 4.626286 11 12 13 14 15 11 C 0.000000 12 C 1.483581 0.000000 13 C 2.496071 1.342832 0.000000 14 C 3.893985 2.526192 1.471531 0.000000 15 C 4.553011 3.070740 2.536607 1.407604 0.000000 16 C 5.940246 4.459187 3.804697 2.435428 1.391604 17 C 6.682572 5.248949 4.294409 2.823837 2.421724 18 C 6.263265 4.957242 3.769133 2.441013 2.788510 19 C 4.961561 3.751192 2.475040 1.405937 2.409563 20 H 4.967742 4.003255 2.660832 2.154842 3.396218 21 H 7.111708 5.885523 4.626234 3.420331 3.875397 22 H 7.762077 6.319852 5.380954 3.910443 3.405945 23 H 6.602840 5.129504 4.680999 3.415373 2.147262 24 H 4.229312 2.800439 2.776752 2.164904 1.086289 25 H 2.691155 2.085634 1.090193 2.167063 3.463841 26 H 2.195725 1.091834 2.108843 2.790805 2.796247 27 H 1.091878 2.195330 3.080917 4.441149 5.102533 28 H 2.085656 2.691952 3.478554 4.688566 5.271298 29 H 4.002890 4.967243 5.747005 6.984831 7.581740 30 H 5.885318 7.111521 7.929873 9.268261 9.926379 16 17 18 19 20 16 C 0.000000 17 C 1.398351 0.000000 18 C 2.411647 1.394891 0.000000 19 C 2.779660 2.416120 1.394171 0.000000 20 H 3.867417 3.399462 2.151251 1.087760 0.000000 21 H 3.400294 2.156897 1.086914 2.151448 2.471722 22 H 2.160290 1.086610 2.158340 3.402962 4.298757 23 H 1.087011 2.157810 3.398406 3.866657 4.954417 24 H 2.142284 3.399236 3.874684 3.400578 4.302671 25 H 4.602488 4.826701 4.006211 2.613029 2.330512 26 H 4.151139 5.180713 5.182687 4.170977 4.657483 27 H 6.466398 7.190058 6.748590 5.450515 5.404628 28 H 6.577150 7.303029 6.905360 5.670525 5.661001 29 H 8.861248 9.562180 9.109662 7.866381 7.721057 30 H 11.243818 11.935318 11.409570 10.109837 9.848472 21 22 23 24 25 21 H 0.000000 22 H 2.490709 0.000000 23 H 4.301668 2.488892 0.000000 24 H 4.961593 4.293356 2.457057 0.000000 25 H 4.666875 5.891571 5.564993 3.841278 0.000000 26 H 6.201550 6.197341 4.617280 2.164050 3.061325 27 H 7.568185 8.261015 7.119146 4.776485 3.169176 28 H 7.718342 8.345157 7.192769 4.940446 3.613491 29 H 9.850303 10.587225 9.441499 7.210087 5.687981 30 H 12.106816 12.979097 11.831240 9.524990 7.737725 26 27 28 29 30 26 H 0.000000 27 H 2.792656 0.000000 28 H 3.168582 3.061250 0.000000 29 H 5.388635 4.656067 2.330812 0.000000 30 H 7.557125 6.200365 4.667238 2.472084 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4169721 0.1436959 0.1432863 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.5500554177 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002506 0.002959 -0.000117 Rot= 1.000000 -0.000156 0.000000 -0.000007 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101312312 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023228 0.000026478 -0.000001227 2 6 0.000006383 -0.000004118 -0.000007474 3 6 -0.000133742 -0.000020655 0.000029276 4 6 0.000010281 -0.000008447 0.000002110 5 6 -0.000009653 0.000014650 -0.000002308 6 6 0.000024967 -0.000026447 0.000013711 7 1 -0.000001427 -0.000003122 0.000004942 8 1 -0.000005900 0.000008504 0.000000920 9 1 -0.000036084 -0.000011554 -0.000007526 10 6 -0.001348069 -0.001175909 0.000105796 11 6 0.002245649 0.004154365 -0.000991360 12 6 0.002263382 -0.004097519 0.001201573 13 6 -0.001353266 0.001142860 -0.000235481 14 6 -0.000116886 0.000035203 -0.000031851 15 6 0.000029142 0.000003938 0.000006661 16 6 0.000007588 -0.000015207 0.000007698 17 6 -0.000003703 -0.000000453 -0.000021184 18 6 0.000007035 -0.000014073 0.000001757 19 6 -0.000008812 0.000011941 0.000006124 20 1 -0.000006639 0.000019795 -0.000003257 21 1 0.000012265 0.000011484 -0.000006222 22 1 -0.000001632 0.000002758 -0.000004000 23 1 -0.000006564 -0.000010337 0.000000871 24 1 -0.000039583 0.000003214 0.000000773 25 1 -0.000116032 0.000062400 0.000018100 26 1 -0.000662150 0.000738155 -0.000368471 27 1 -0.000676715 -0.000754091 0.000295714 28 1 -0.000116151 -0.000067108 -0.000025851 29 1 -0.000001815 -0.000018410 0.000001877 30 1 0.000014903 -0.000008294 0.000008308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154365 RMS 0.000784290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194495 RMS 0.000286443 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00172 0.00778 0.01793 0.01891 Eigenvalues --- 0.02008 0.02034 0.02061 0.02069 0.02102 Eigenvalues --- 0.02107 0.02120 0.02140 0.02144 0.02167 Eigenvalues --- 0.02187 0.02285 0.02310 0.02387 0.02433 Eigenvalues --- 0.02543 0.02599 0.02731 0.02798 0.02856 Eigenvalues --- 0.03072 0.13117 0.13527 0.14411 0.15053 Eigenvalues --- 0.15505 0.15634 0.15902 0.15957 0.15998 Eigenvalues --- 0.16001 0.16008 0.16039 0.16081 0.16191 Eigenvalues --- 0.17115 0.19784 0.20943 0.21536 0.21963 Eigenvalues --- 0.22073 0.22167 0.22459 0.22952 0.23653 Eigenvalues --- 0.25359 0.27592 0.34646 0.34798 0.35014 Eigenvalues --- 0.35043 0.35078 0.35087 0.35151 0.35171 Eigenvalues --- 0.35183 0.35196 0.35206 0.35254 0.35367 Eigenvalues --- 0.35396 0.35978 0.37503 0.39174 0.39773 Eigenvalues --- 0.41606 0.42011 0.42385 0.42665 0.44647 Eigenvalues --- 0.45300 0.45407 0.46249 0.46695 0.46985 Eigenvalues --- 0.47886 0.56526 0.576961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.31555587D-04 EMin= 6.30618373D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04015410 RMS(Int)= 0.00047510 Iteration 2 RMS(Cart)= 0.00139395 RMS(Int)= 0.00011011 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00011011 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 0.00000 -0.00001 -0.00001 2.63454 R2 2.63593 0.00000 0.00000 -0.00009 -0.00009 2.63584 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.65686 -0.00002 0.00000 -0.00002 -0.00002 2.65684 R5 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.66006 0.00000 0.00000 -0.00012 -0.00012 2.65994 R7 2.78087 -0.00004 0.00000 0.00011 0.00011 2.78098 R8 2.62976 -0.00002 0.00000 0.00003 0.00003 2.62979 R9 2.05271 -0.00002 0.00000 -0.00005 -0.00005 2.05265 R10 2.64262 -0.00004 0.00000 -0.00005 -0.00005 2.64257 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R12 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R13 2.53748 0.00013 0.00000 -0.00028 -0.00028 2.53720 R14 2.06014 0.00002 0.00000 0.00009 0.00009 2.06023 R15 2.80356 0.00009 0.00000 0.00194 0.00194 2.80550 R16 2.06335 -0.00002 0.00000 -0.00044 -0.00044 2.06291 R17 2.53758 0.00011 0.00000 -0.00027 -0.00027 2.53732 R18 2.06327 -0.00001 0.00000 -0.00052 -0.00052 2.06275 R19 2.78079 -0.00003 0.00000 -0.00007 -0.00007 2.78072 R20 2.06017 0.00002 0.00000 0.00016 0.00016 2.06032 R21 2.65999 0.00000 0.00000 -0.00002 -0.00002 2.65997 R22 2.65684 -0.00002 0.00000 0.00005 0.00005 2.65688 R23 2.62975 -0.00001 0.00000 -0.00003 -0.00003 2.62972 R24 2.05279 -0.00002 0.00000 -0.00005 -0.00005 2.05274 R25 2.64250 -0.00002 0.00000 -0.00008 -0.00008 2.64242 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63596 -0.00002 0.00000 0.00006 0.00006 2.63603 R28 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63460 -0.00002 0.00000 -0.00019 -0.00019 2.63441 R30 2.05397 -0.00002 0.00000 -0.00003 -0.00003 2.05394 R31 2.05557 -0.00001 0.00000 -0.00006 -0.00006 2.05551 A1 2.09528 0.00001 0.00000 0.00002 0.00002 2.09530 A2 2.09017 0.00000 0.00000 -0.00019 -0.00019 2.08999 A3 2.09773 -0.00001 0.00000 0.00017 0.00017 2.09790 A4 2.11735 -0.00001 0.00000 0.00019 0.00019 2.11755 A5 2.08865 0.00001 0.00000 -0.00018 -0.00018 2.08847 A6 2.07718 0.00000 0.00000 -0.00001 -0.00001 2.07717 A7 2.05698 0.00000 0.00000 -0.00023 -0.00023 2.05675 A8 2.07065 0.00007 0.00000 -0.00042 -0.00042 2.07023 A9 2.15555 -0.00007 0.00000 0.00065 0.00065 2.15621 A10 2.11029 0.00001 0.00000 0.00007 0.00007 2.11036 A11 2.09244 -0.00001 0.00000 0.00038 0.00037 2.09282 A12 2.08044 -0.00001 0.00000 -0.00044 -0.00044 2.08000 A13 2.10223 0.00000 0.00000 0.00014 0.00014 2.10237 A14 2.08699 0.00000 0.00000 -0.00015 -0.00015 2.08684 A15 2.09396 0.00000 0.00000 0.00002 0.00002 2.09397 A16 2.08422 0.00000 0.00000 -0.00018 -0.00018 2.08404 A17 2.10046 0.00000 0.00000 0.00021 0.00021 2.10067 A18 2.09850 0.00000 0.00000 -0.00002 -0.00002 2.09848 A19 2.22749 -0.00006 0.00000 0.00020 0.00020 2.22769 A20 2.00239 -0.00002 0.00000 -0.00094 -0.00094 2.00145 A21 2.05328 0.00008 0.00000 0.00074 0.00074 2.05402 A22 2.16438 0.00028 0.00000 -0.00114 -0.00168 2.16270 A23 2.08868 0.00016 0.00000 0.00287 0.00233 2.09101 A24 2.02666 -0.00033 0.00000 0.00301 0.00247 2.02913 A25 2.16364 0.00022 0.00000 -0.00151 -0.00206 2.16158 A26 2.02731 -0.00031 0.00000 0.00295 0.00240 2.02970 A27 2.08880 0.00021 0.00000 0.00332 0.00277 2.09157 A28 2.22759 0.00005 0.00000 0.00038 0.00038 2.22797 A29 2.05315 0.00002 0.00000 0.00019 0.00019 2.05334 A30 2.00241 -0.00007 0.00000 -0.00057 -0.00057 2.00184 A31 2.15581 0.00001 0.00000 -0.00019 -0.00019 2.15562 A32 2.07080 -0.00001 0.00000 0.00007 0.00007 2.07087 A33 2.05658 0.00000 0.00000 0.00012 0.00012 2.05669 A34 2.11056 -0.00001 0.00000 -0.00001 -0.00001 2.11054 A35 2.09303 0.00000 0.00000 -0.00015 -0.00016 2.09287 A36 2.07960 0.00001 0.00000 0.00016 0.00016 2.07977 A37 2.10238 0.00000 0.00000 -0.00011 -0.00011 2.10227 A38 2.08674 0.00001 0.00000 0.00020 0.00020 2.08694 A39 2.09407 0.00000 0.00000 -0.00009 -0.00009 2.09398 A40 2.08389 0.00001 0.00000 0.00010 0.00010 2.08399 A41 2.09869 -0.00001 0.00000 0.00029 0.00029 2.09898 A42 2.10061 0.00000 0.00000 -0.00039 -0.00039 2.10022 A43 2.09543 0.00000 0.00000 0.00003 0.00003 2.09546 A44 2.09782 0.00000 0.00000 -0.00046 -0.00046 2.09735 A45 2.08994 0.00000 0.00000 0.00043 0.00043 2.09037 A46 2.11754 0.00000 0.00000 -0.00013 -0.00013 2.11741 A47 2.07717 -0.00001 0.00000 -0.00023 -0.00023 2.07694 A48 2.08847 0.00001 0.00000 0.00036 0.00036 2.08883 D1 0.00119 0.00001 0.00000 -0.00072 -0.00072 0.00047 D2 -3.14079 0.00001 0.00000 0.00060 0.00060 -3.14018 D3 -3.14110 0.00001 0.00000 -0.00060 -0.00060 3.14148 D4 0.00010 0.00000 0.00000 0.00072 0.00072 0.00082 D5 0.00049 0.00000 0.00000 -0.00101 -0.00101 -0.00052 D6 3.14070 -0.00001 0.00000 0.00051 0.00051 3.14121 D7 -3.14040 0.00000 0.00000 -0.00113 -0.00113 -3.14153 D8 -0.00018 0.00000 0.00000 0.00039 0.00039 0.00021 D9 -0.00264 -0.00001 0.00000 0.00247 0.00247 -0.00017 D10 3.13997 -0.00002 0.00000 0.00288 0.00288 -3.14033 D11 3.13934 -0.00001 0.00000 0.00116 0.00116 3.14050 D12 -0.00124 -0.00002 0.00000 0.00157 0.00157 0.00033 D13 0.00248 0.00001 0.00000 -0.00255 -0.00255 -0.00008 D14 -3.13578 0.00002 0.00000 -0.00534 -0.00534 -3.14112 D15 -3.14019 0.00002 0.00000 -0.00299 -0.00299 3.14001 D16 0.00474 0.00002 0.00000 -0.00577 -0.00577 -0.00103 D17 -3.11314 -0.00002 0.00000 -0.03645 -0.03645 3.13360 D18 0.03485 0.00008 0.00000 -0.03591 -0.03591 -0.00105 D19 0.02953 -0.00003 0.00000 -0.03601 -0.03601 -0.00647 D20 -3.10566 0.00007 0.00000 -0.03547 -0.03547 -3.14113 D21 -0.00088 0.00000 0.00000 0.00090 0.00090 0.00002 D22 -3.14101 0.00000 0.00000 -0.00039 -0.00039 -3.14140 D23 3.13740 -0.00001 0.00000 0.00366 0.00366 3.14106 D24 -0.00273 -0.00001 0.00000 0.00238 0.00238 -0.00035 D25 -0.00064 0.00000 0.00000 0.00092 0.00092 0.00028 D26 -3.14086 0.00000 0.00000 -0.00060 -0.00059 -3.14145 D27 3.13948 0.00000 0.00000 0.00221 0.00221 -3.14149 D28 -0.00073 0.00000 0.00000 0.00069 0.00069 -0.00004 D29 3.09855 0.00086 0.00000 0.02839 0.02839 3.12695 D30 0.04988 -0.00073 0.00000 -0.03524 -0.03524 0.01463 D31 -0.04960 0.00075 0.00000 0.02783 0.02783 -0.02177 D32 -3.09828 -0.00084 0.00000 -0.03580 -0.03580 -3.13408 D33 1.69646 -0.00219 0.00000 0.00000 0.00000 1.69646 D34 -1.53475 -0.00064 0.00000 0.06205 0.06205 -1.47270 D35 -1.53504 -0.00063 0.00000 0.06157 0.06158 -1.47347 D36 1.51694 0.00093 0.00000 0.12362 0.12362 1.64056 D37 3.09553 0.00084 0.00000 0.02845 0.02845 3.12398 D38 -0.05503 0.00074 0.00000 0.02743 0.02744 -0.02759 D39 0.04653 -0.00074 0.00000 -0.03564 -0.03564 0.01088 D40 -3.10403 -0.00084 0.00000 -0.03665 -0.03666 -3.14069 D41 -0.01272 -0.00004 0.00000 -0.03906 -0.03906 -0.05178 D42 3.12991 -0.00004 0.00000 -0.03936 -0.03935 3.09055 D43 3.13762 0.00006 0.00000 -0.03807 -0.03807 3.09954 D44 -0.00294 0.00006 0.00000 -0.03837 -0.03837 -0.04131 D45 -3.14069 0.00002 0.00000 -0.00272 -0.00272 3.13978 D46 0.00087 0.00003 0.00000 -0.00624 -0.00624 -0.00537 D47 -0.00012 0.00001 0.00000 -0.00243 -0.00243 -0.00255 D48 3.14144 0.00002 0.00000 -0.00595 -0.00595 3.13548 D49 3.14075 -0.00002 0.00000 0.00290 0.00290 -3.13953 D50 -0.00124 -0.00001 0.00000 0.00166 0.00167 0.00043 D51 0.00014 -0.00001 0.00000 0.00263 0.00263 0.00276 D52 3.14133 -0.00001 0.00000 0.00139 0.00139 -3.14046 D53 0.00004 0.00000 0.00000 0.00074 0.00074 0.00078 D54 3.14154 0.00000 0.00000 -0.00079 -0.00079 3.14075 D55 -3.14152 -0.00001 0.00000 0.00424 0.00424 -3.13728 D56 -0.00002 -0.00001 0.00000 0.00271 0.00271 0.00269 D57 0.00003 0.00000 0.00000 0.00083 0.00083 0.00086 D58 3.14156 0.00000 0.00000 -0.00061 -0.00061 3.14095 D59 -3.14147 -0.00001 0.00000 0.00236 0.00236 -3.13910 D60 0.00006 0.00000 0.00000 0.00092 0.00092 0.00099 D61 -0.00002 0.00000 0.00000 -0.00064 -0.00064 -0.00066 D62 -3.14159 0.00000 0.00000 -0.00127 -0.00127 3.14032 D63 -3.14155 0.00000 0.00000 0.00080 0.00080 -3.14074 D64 0.00007 0.00000 0.00000 0.00017 0.00017 0.00024 D65 -0.00007 0.00001 0.00000 -0.00113 -0.00113 -0.00120 D66 -3.14126 0.00000 0.00000 0.00012 0.00012 -3.14114 D67 3.14150 0.00001 0.00000 -0.00050 -0.00050 3.14101 D68 0.00031 0.00000 0.00000 0.00075 0.00075 0.00106 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.127177 0.001800 NO RMS Displacement 0.040955 0.001200 NO Predicted change in Energy=-1.207309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398767 0.881306 -0.148994 2 6 0 0.425588 1.054365 1.234102 3 6 0 1.256838 0.270013 2.052929 4 6 0 2.065229 -0.700371 1.431530 5 6 0 2.039639 -0.874812 0.051120 6 6 0 1.206418 -0.085503 -0.747765 7 1 0 1.189220 -0.224881 -1.825270 8 1 0 2.672945 -1.630921 -0.405797 9 1 0 2.719911 -1.325258 2.032176 10 6 0 1.236556 0.502110 3.506001 11 6 0 1.943092 -0.141453 4.449019 12 6 0 1.870940 0.174273 5.897871 13 6 0 1.105050 -0.497513 6.772475 14 6 0 0.985255 -0.271074 8.221496 15 6 0 1.738327 0.689342 8.922782 16 6 0 1.579996 0.859822 10.294782 17 6 0 0.666085 0.075685 11.005533 18 6 0 -0.087327 -0.882403 10.327115 19 6 0 0.072871 -1.051871 8.952688 20 1 0 -0.518125 -1.800515 8.429798 21 1 0 -0.800444 -1.499523 10.867459 22 1 0 0.545361 0.210972 12.076901 23 1 0 2.173577 1.607563 10.814490 24 1 0 2.457191 1.307077 8.392113 25 1 0 0.483503 -1.304971 6.384670 26 1 0 2.507807 0.988918 6.247523 27 1 0 2.639691 -0.931004 4.160841 28 1 0 0.556368 1.289424 3.831699 29 1 0 -0.207868 1.809323 1.694497 30 1 0 -0.253785 1.501882 -0.757586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 C 2.440990 1.405939 0.000000 4 C 2.788702 2.409669 1.407579 0.000000 5 C 2.411733 2.779629 2.435291 1.391624 0.000000 6 C 1.394828 2.415946 2.823619 2.421765 1.398386 7 H 2.158325 3.402847 3.910233 3.405911 2.160199 8 H 3.398400 3.866607 3.415296 2.147327 1.086992 9 H 3.874808 3.400507 2.164694 1.086217 2.142488 10 C 3.768908 2.474708 1.471631 2.536945 3.804873 11 C 4.957086 3.750799 2.526162 3.071245 4.459670 12 C 6.263527 4.961284 3.894851 4.555321 5.942519 13 C 7.092723 5.791681 4.783957 5.430358 6.796501 14 C 8.469773 7.133981 6.198205 6.888707 8.260223 15 C 9.172153 7.808477 6.899459 7.626075 9.013532 16 C 10.510386 9.135996 8.269246 9.012596 10.399656 17 C 11.186777 9.823264 8.974178 9.706771 11.081032 18 C 10.634652 9.311124 8.461501 9.154128 10.493814 19 C 9.310424 8.008570 7.124312 7.788508 9.117974 20 H 9.034851 7.798651 6.935562 7.540543 8.809162 21 H 11.334403 10.041267 9.222776 9.893810 11.200425 22 H 12.245136 10.876210 10.049363 10.791870 12.166808 23 H 11.129932 9.754247 8.910353 9.663242 11.046731 24 H 8.795960 7.445025 6.534646 7.254874 8.631753 25 H 6.890265 5.665525 4.673606 5.234596 6.536089 26 H 6.736102 5.429024 4.435805 5.122827 6.487533 27 H 5.184679 4.172499 2.792493 2.798631 4.153677 28 H 4.004662 2.611487 2.166536 3.463634 4.601825 29 H 2.151205 1.087746 2.154835 3.396276 3.867372 30 H 1.086887 2.151428 3.420304 3.875561 3.400364 6 7 8 9 10 6 C 0.000000 7 H 1.086618 0.000000 8 H 2.157768 2.488633 0.000000 9 H 3.399371 4.293452 2.457509 0.000000 10 C 4.294266 5.380818 4.681368 2.777008 0.000000 11 C 5.249037 6.319968 5.130346 2.801066 1.342628 12 C 6.683828 7.763438 6.605919 4.232368 2.496189 13 C 7.532200 8.602478 7.434414 5.075763 3.418537 14 C 8.973907 10.048943 8.895374 6.513679 4.785066 15 C 9.716110 10.800830 9.658133 7.245865 5.443192 16 C 11.089231 12.174766 11.040866 8.622333 6.806868 17 C 11.766816 12.844980 11.711467 9.311390 7.533277 18 C 11.178631 12.236927 11.107421 8.768279 7.084994 19 C 9.814152 10.867130 9.730207 7.414515 5.782337 20 H 9.494365 10.514945 9.395714 7.186119 5.711809 21 H 11.871831 12.910803 11.796949 9.512386 7.896009 22 H 12.845114 13.923896 12.795974 10.391591 8.603653 23 H 11.725511 12.809775 11.688969 9.275180 7.450775 24 H 9.329581 10.409109 9.278018 6.888179 5.100197 25 H 7.271956 8.310701 7.142153 4.893479 3.481288 26 H 7.195975 8.269339 7.152447 4.813476 3.060883 27 H 5.183007 6.199678 4.620084 2.166353 2.109839 28 H 4.825400 5.890240 5.564593 3.841323 1.090229 29 H 3.399297 4.298675 4.954352 4.302501 2.660209 30 H 2.156868 2.490767 4.301623 4.961689 4.625888 11 12 13 14 15 11 C 0.000000 12 C 1.484607 0.000000 13 C 2.495504 1.342690 0.000000 14 C 3.894334 2.526263 1.471492 0.000000 15 C 4.554854 3.071314 2.536431 1.407593 0.000000 16 C 5.941997 4.459535 3.804547 2.435396 1.391587 17 C 6.683245 5.248772 4.294185 2.823645 2.421597 18 C 6.262876 4.956771 3.769001 2.440858 2.788468 19 C 4.960808 3.750785 2.475082 1.405963 2.409661 20 H 4.965548 4.002258 2.660682 2.154700 3.396174 21 H 7.111097 5.885124 4.626426 3.420369 3.875340 22 H 7.762888 6.319725 5.380719 3.910246 3.405947 23 H 6.605407 5.130210 4.680916 3.415407 2.147355 24 H 4.232083 2.801460 2.776339 2.164778 1.086264 25 H 2.689036 2.085693 1.090276 2.166709 3.463218 26 H 2.198012 1.091560 2.110161 2.793262 2.799795 27 H 1.091644 2.197700 3.060011 4.434138 5.110191 28 H 2.086024 2.690860 3.484589 4.678612 5.260822 29 H 4.002443 4.966204 5.729843 6.953654 7.569024 30 H 5.885198 7.111407 7.908593 9.235936 9.916565 16 17 18 19 20 16 C 0.000000 17 C 1.398310 0.000000 18 C 2.411713 1.394925 0.000000 19 C 2.779786 2.416084 1.394071 0.000000 20 H 3.867514 3.399543 2.151355 1.087730 0.000000 21 H 3.400141 2.156630 1.086896 2.151608 2.472345 22 H 2.160423 1.086603 2.158127 3.402753 4.298656 23 H 1.086992 2.157702 3.398404 3.866764 4.954494 24 H 2.142348 3.399169 3.874614 3.400568 4.302447 25 H 4.601912 4.826171 4.005906 2.612928 2.330530 26 H 4.154251 5.183107 5.184558 4.172727 4.658275 27 H 6.477286 7.194328 6.742546 5.437367 5.380691 28 H 6.557729 7.276613 6.879070 5.651544 5.643116 29 H 8.835321 9.511293 9.043341 7.806829 7.647971 30 H 11.221846 11.884914 11.339450 10.045784 9.766459 21 22 23 24 25 21 H 0.000000 22 H 2.489926 0.000000 23 H 4.301347 2.489023 0.000000 24 H 4.961504 4.293507 2.457364 0.000000 25 H 4.667094 5.890959 5.564396 3.840321 0.000000 26 H 6.203279 6.199842 4.620781 2.168652 3.062440 27 H 7.558866 8.267668 7.136710 4.790195 3.120002 28 H 7.689023 8.315439 7.174674 4.940730 3.640584 29 H 9.769485 10.531685 9.427951 7.225846 5.672261 30 H 12.018691 12.923976 11.824390 9.544859 7.709335 26 27 28 29 30 26 H 0.000000 27 H 2.838615 0.000000 28 H 3.120036 3.062494 0.000000 29 H 5.364513 4.658416 2.328516 0.000000 30 H 7.547256 6.203392 4.665086 2.471708 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3787727 0.1441030 0.1440091 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8502067940 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004926 0.000679 0.000313 Rot= 1.000000 -0.000024 -0.000008 0.000024 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101435844 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034312 0.000007792 0.000025693 2 6 -0.000014450 0.000018795 -0.000032219 3 6 -0.000091315 0.000053067 0.000069263 4 6 0.000049659 -0.000066179 -0.000027840 5 6 -0.000009204 -0.000010104 0.000019338 6 6 0.000042383 -0.000001539 0.000008102 7 1 -0.000005195 0.000009521 0.000001469 8 1 -0.000001212 0.000003727 -0.000006166 9 1 0.000000201 0.000026986 0.000032960 10 6 -0.000287262 -0.000231529 -0.000197562 11 6 0.000359348 0.000641749 0.000148153 12 6 0.000350624 -0.000643044 -0.000153076 13 6 -0.000361149 0.000157206 0.000074016 14 6 -0.000019319 0.000043520 -0.000043435 15 6 0.000032385 -0.000012523 -0.000027612 16 6 -0.000032847 -0.000010505 0.000037510 17 6 -0.000022245 -0.000026427 -0.000004566 18 6 0.000017689 0.000019737 0.000084624 19 6 0.000029280 0.000016419 -0.000064785 20 1 -0.000018477 -0.000014190 0.000018357 21 1 -0.000012991 -0.000015513 -0.000044407 22 1 0.000027467 0.000025544 0.000000651 23 1 0.000007474 0.000006140 -0.000012007 24 1 0.000005306 -0.000004763 -0.000006874 25 1 0.000014857 -0.000027240 0.000023510 26 1 -0.000024771 0.000054888 0.000032607 27 1 -0.000038640 -0.000040633 0.000021285 28 1 0.000020665 0.000017775 0.000029494 29 1 0.000009504 0.000005025 0.000008292 30 1 0.000006546 -0.000003702 -0.000014773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643044 RMS 0.000130386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365046 RMS 0.000060230 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-04 DEPred=-1.21D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 9.4145D-01 6.1983D-01 Trust test= 1.02D+00 RLast= 2.07D-01 DXMaxT set to 6.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00172 0.00751 0.01793 0.01891 Eigenvalues --- 0.02008 0.02028 0.02061 0.02069 0.02102 Eigenvalues --- 0.02107 0.02120 0.02140 0.02144 0.02167 Eigenvalues --- 0.02187 0.02285 0.02309 0.02387 0.02434 Eigenvalues --- 0.02542 0.02598 0.02732 0.02799 0.02857 Eigenvalues --- 0.03073 0.13178 0.13556 0.14432 0.15048 Eigenvalues --- 0.15507 0.15629 0.15904 0.15960 0.15999 Eigenvalues --- 0.16001 0.16008 0.16040 0.16092 0.16198 Eigenvalues --- 0.17079 0.19799 0.20950 0.21536 0.21963 Eigenvalues --- 0.22073 0.22166 0.22459 0.22952 0.23654 Eigenvalues --- 0.25365 0.27587 0.34651 0.34798 0.35013 Eigenvalues --- 0.35042 0.35078 0.35087 0.35151 0.35171 Eigenvalues --- 0.35183 0.35196 0.35206 0.35254 0.35366 Eigenvalues --- 0.35396 0.35993 0.37506 0.39174 0.39773 Eigenvalues --- 0.41607 0.42011 0.42384 0.42668 0.44647 Eigenvalues --- 0.45300 0.45408 0.46249 0.46695 0.46986 Eigenvalues --- 0.47886 0.56526 0.576801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28462459D-06 EMin= 6.32060438D-04 Quartic linear search produced a step of 0.07482. Iteration 1 RMS(Cart)= 0.01584305 RMS(Int)= 0.00007017 Iteration 2 RMS(Cart)= 0.00011532 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00001 0.00000 -0.00006 -0.00006 2.63448 R2 2.63584 0.00003 -0.00001 0.00007 0.00006 2.63591 R3 2.05392 0.00000 0.00000 0.00001 0.00000 2.05392 R4 2.65684 0.00001 0.00000 0.00006 0.00006 2.65690 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65994 0.00003 -0.00001 0.00015 0.00014 2.66008 R7 2.78098 -0.00009 0.00001 -0.00027 -0.00027 2.78071 R8 2.62979 -0.00003 0.00000 -0.00006 -0.00006 2.62973 R9 2.05265 0.00000 0.00000 -0.00003 -0.00003 2.05262 R10 2.64257 0.00000 0.00000 0.00000 -0.00001 2.64256 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 -0.00001 2.05341 R13 2.53720 0.00014 -0.00002 0.00031 0.00029 2.53749 R14 2.06023 0.00001 0.00001 0.00003 0.00004 2.06027 R15 2.80550 -0.00017 0.00015 -0.00072 -0.00057 2.80493 R16 2.06291 0.00000 -0.00003 0.00000 -0.00004 2.06287 R17 2.53732 0.00013 -0.00002 0.00028 0.00026 2.53758 R18 2.06275 0.00004 -0.00004 0.00015 0.00011 2.06286 R19 2.78072 -0.00006 -0.00001 -0.00007 -0.00008 2.78064 R20 2.06032 0.00000 0.00001 0.00000 0.00001 2.06033 R21 2.65997 -0.00001 0.00000 0.00005 0.00005 2.66001 R22 2.65688 -0.00002 0.00000 -0.00013 -0.00012 2.65676 R23 2.62972 0.00002 0.00000 0.00000 0.00000 2.62972 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64242 -0.00001 -0.00001 0.00003 0.00003 2.64245 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63603 0.00000 0.00000 -0.00009 -0.00009 2.63594 R28 2.05338 0.00000 0.00000 0.00001 0.00000 2.05339 R29 2.63441 0.00005 -0.00001 0.00021 0.00020 2.63461 R30 2.05394 -0.00001 0.00000 -0.00001 -0.00002 2.05392 R31 2.05551 0.00001 0.00000 0.00004 0.00003 2.05554 A1 2.09530 0.00000 0.00000 -0.00003 -0.00003 2.09527 A2 2.08999 0.00002 -0.00001 0.00022 0.00021 2.09019 A3 2.09790 -0.00002 0.00001 -0.00019 -0.00017 2.09773 A4 2.11755 -0.00003 0.00001 -0.00013 -0.00011 2.11743 A5 2.08847 0.00003 -0.00001 0.00020 0.00019 2.08865 A6 2.07717 0.00001 0.00000 -0.00007 -0.00007 2.07710 A7 2.05675 0.00003 -0.00002 0.00015 0.00013 2.05688 A8 2.07023 0.00010 -0.00003 0.00019 0.00016 2.07039 A9 2.15621 -0.00013 0.00005 -0.00034 -0.00029 2.15592 A10 2.11036 -0.00001 0.00001 -0.00006 -0.00005 2.11031 A11 2.09282 -0.00004 0.00003 -0.00023 -0.00020 2.09262 A12 2.08000 0.00005 -0.00003 0.00029 0.00026 2.08026 A13 2.10237 -0.00001 0.00001 -0.00010 -0.00009 2.10228 A14 2.08684 0.00001 -0.00001 0.00011 0.00010 2.08694 A15 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09397 A16 2.08404 0.00003 -0.00001 0.00017 0.00016 2.08420 A17 2.10067 -0.00002 0.00002 -0.00020 -0.00018 2.10048 A18 2.09848 0.00000 0.00000 0.00002 0.00002 2.09850 A19 2.22769 -0.00005 0.00001 0.00025 0.00027 2.22796 A20 2.00145 0.00005 -0.00007 0.00024 0.00017 2.00162 A21 2.05402 -0.00001 0.00006 -0.00049 -0.00044 2.05358 A22 2.16270 0.00010 -0.00013 0.00021 0.00004 2.16273 A23 2.09101 -0.00003 0.00017 -0.00007 0.00006 2.09108 A24 2.02913 -0.00006 0.00019 -0.00012 0.00002 2.02915 A25 2.16158 0.00019 -0.00015 0.00119 0.00099 2.16257 A26 2.02970 -0.00006 0.00018 0.00001 0.00014 2.02984 A27 2.09157 -0.00012 0.00021 -0.00117 -0.00101 2.09057 A28 2.22797 -0.00016 0.00003 -0.00095 -0.00093 2.22704 A29 2.05334 0.00010 0.00001 0.00066 0.00068 2.05402 A30 2.00184 0.00006 -0.00004 0.00028 0.00024 2.00208 A31 2.15562 -0.00006 -0.00001 -0.00015 -0.00017 2.15545 A32 2.07087 0.00005 0.00001 0.00023 0.00024 2.07112 A33 2.05669 0.00000 0.00001 -0.00008 -0.00007 2.05662 A34 2.11054 0.00000 0.00000 0.00002 0.00002 2.11056 A35 2.09287 -0.00001 -0.00001 -0.00002 -0.00003 2.09284 A36 2.07977 0.00001 0.00001 0.00000 0.00001 2.07977 A37 2.10227 0.00001 -0.00001 0.00009 0.00008 2.10235 A38 2.08694 -0.00002 0.00002 -0.00015 -0.00014 2.08680 A39 2.09398 0.00001 -0.00001 0.00006 0.00006 2.09404 A40 2.08399 -0.00001 0.00001 -0.00011 -0.00010 2.08389 A41 2.09898 -0.00003 0.00002 -0.00031 -0.00029 2.09868 A42 2.10022 0.00005 -0.00003 0.00042 0.00039 2.10061 A43 2.09546 0.00000 0.00000 0.00002 0.00003 2.09549 A44 2.09735 0.00005 -0.00003 0.00044 0.00040 2.09776 A45 2.09037 -0.00005 0.00003 -0.00046 -0.00043 2.08994 A46 2.11741 0.00000 -0.00001 0.00006 0.00005 2.11746 A47 2.07694 0.00003 -0.00002 0.00029 0.00027 2.07721 A48 2.08883 -0.00003 0.00003 -0.00034 -0.00032 2.08852 D1 0.00047 -0.00001 -0.00005 -0.00065 -0.00070 -0.00023 D2 -3.14018 -0.00001 0.00005 -0.00050 -0.00045 -3.14064 D3 3.14148 0.00000 -0.00005 -0.00015 -0.00019 3.14129 D4 0.00082 0.00000 0.00005 0.00000 0.00006 0.00088 D5 -0.00052 0.00001 -0.00008 0.00016 0.00008 -0.00044 D6 3.14121 0.00001 0.00004 0.00040 0.00044 -3.14154 D7 -3.14153 0.00000 -0.00008 -0.00035 -0.00043 3.14123 D8 0.00021 0.00000 0.00003 -0.00010 -0.00007 0.00014 D9 -0.00017 0.00000 0.00018 0.00098 0.00116 0.00099 D10 -3.14033 -0.00001 0.00022 0.00039 0.00060 -3.13973 D11 3.14050 0.00001 0.00009 0.00083 0.00091 3.14141 D12 0.00033 0.00000 0.00012 0.00024 0.00035 0.00069 D13 -0.00008 0.00000 -0.00019 -0.00084 -0.00104 -0.00111 D14 -3.14112 -0.00001 -0.00040 -0.00225 -0.00265 3.13942 D15 3.14001 0.00001 -0.00022 -0.00022 -0.00045 3.13956 D16 -0.00103 0.00000 -0.00043 -0.00163 -0.00206 -0.00309 D17 3.13360 0.00000 -0.00273 -0.01131 -0.01404 3.11956 D18 -0.00105 0.00000 -0.00269 -0.01084 -0.01353 -0.01459 D19 -0.00647 -0.00001 -0.00269 -0.01194 -0.01463 -0.02110 D20 -3.14113 -0.00001 -0.00265 -0.01147 -0.01413 3.12793 D21 0.00002 0.00000 0.00007 0.00039 0.00045 0.00047 D22 -3.14140 -0.00001 -0.00003 -0.00026 -0.00029 3.14150 D23 3.14106 0.00001 0.00027 0.00178 0.00206 -3.14006 D24 -0.00035 0.00001 0.00018 0.00113 0.00131 0.00096 D25 0.00028 -0.00001 0.00007 -0.00003 0.00004 0.00032 D26 -3.14145 0.00000 -0.00004 -0.00027 -0.00032 3.14141 D27 -3.14149 0.00000 0.00017 0.00062 0.00079 -3.14070 D28 -0.00004 0.00000 0.00005 0.00038 0.00043 0.00039 D29 3.12695 0.00012 0.00212 0.00009 0.00221 3.12915 D30 0.01463 -0.00010 -0.00264 -0.00076 -0.00340 0.01123 D31 -0.02177 0.00012 0.00208 -0.00039 0.00169 -0.02007 D32 -3.13408 -0.00010 -0.00268 -0.00124 -0.00392 -3.13799 D33 1.69646 -0.00037 0.00000 0.00000 0.00000 1.69646 D34 -1.47270 -0.00015 0.00464 0.00128 0.00592 -1.46678 D35 -1.47347 -0.00015 0.00461 0.00082 0.00543 -1.46804 D36 1.64056 0.00006 0.00925 0.00210 0.01135 1.65191 D37 3.12398 0.00013 0.00213 0.00093 0.00306 3.12704 D38 -0.02759 0.00013 0.00205 -0.00003 0.00203 -0.02557 D39 0.01088 -0.00009 -0.00267 -0.00040 -0.00307 0.00781 D40 -3.14069 -0.00009 -0.00274 -0.00136 -0.00411 3.13839 D41 -0.05178 -0.00001 -0.00292 -0.01429 -0.01722 -0.06900 D42 3.09055 0.00000 -0.00294 -0.01384 -0.01679 3.07376 D43 3.09954 -0.00001 -0.00285 -0.01336 -0.01621 3.08333 D44 -0.04131 -0.00001 -0.00287 -0.01291 -0.01578 -0.05709 D45 3.13978 0.00000 -0.00020 -0.00096 -0.00116 3.13862 D46 -0.00537 0.00000 -0.00047 -0.00188 -0.00234 -0.00772 D47 -0.00255 -0.00001 -0.00018 -0.00140 -0.00159 -0.00414 D48 3.13548 0.00000 -0.00045 -0.00232 -0.00277 3.13271 D49 -3.13953 0.00000 0.00022 0.00069 0.00091 -3.13862 D50 0.00043 0.00000 0.00012 0.00026 0.00039 0.00082 D51 0.00276 0.00000 0.00020 0.00112 0.00132 0.00408 D52 -3.14046 0.00000 0.00010 0.00069 0.00079 -3.13967 D53 0.00078 0.00001 0.00006 0.00085 0.00090 0.00169 D54 3.14075 0.00000 -0.00006 0.00006 0.00000 3.14075 D55 -3.13728 0.00000 0.00032 0.00176 0.00208 -3.13520 D56 0.00269 0.00000 0.00020 0.00097 0.00117 0.00386 D57 0.00086 0.00000 0.00006 0.00004 0.00011 0.00097 D58 3.14095 0.00000 -0.00005 -0.00040 -0.00044 3.14050 D59 -3.13910 0.00000 0.00018 0.00084 0.00101 -3.13809 D60 0.00099 0.00000 0.00007 0.00040 0.00046 0.00145 D61 -0.00066 0.00000 -0.00005 -0.00033 -0.00038 -0.00104 D62 3.14032 0.00000 -0.00010 -0.00019 -0.00028 3.14004 D63 -3.14074 0.00000 0.00006 0.00011 0.00017 -3.14057 D64 0.00024 0.00000 0.00001 0.00025 0.00027 0.00050 D65 -0.00120 0.00000 -0.00008 -0.00027 -0.00035 -0.00155 D66 -3.14114 0.00000 0.00001 0.00017 0.00017 -3.14097 D67 3.14101 0.00000 -0.00004 -0.00041 -0.00045 3.14056 D68 0.00106 0.00000 0.00006 0.00002 0.00008 0.00114 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.047087 0.001800 NO RMS Displacement 0.015848 0.001200 NO Predicted change in Energy=-1.727953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384703 0.870144 -0.145488 2 6 0 0.413740 1.043866 1.237449 3 6 0 1.258013 0.270658 2.053601 4 6 0 2.078219 -0.688183 1.429604 5 6 0 2.050510 -0.863134 0.049331 6 6 0 1.203744 -0.085513 -0.746762 7 1 0 1.185064 -0.224959 -1.824230 8 1 0 2.693216 -1.609925 -0.409779 9 1 0 2.744796 -1.302371 2.028166 10 6 0 1.239119 0.501971 3.506674 11 6 0 1.946219 -0.142193 4.449077 12 6 0 1.873236 0.171175 5.898089 13 6 0 1.108259 -0.502172 6.772505 14 6 0 0.986897 -0.273674 8.221029 15 6 0 1.751191 0.676352 8.924377 16 6 0 1.589967 0.850560 10.295569 17 6 0 0.662655 0.079929 11.003757 18 6 0 -0.101139 -0.868530 10.323512 19 6 0 0.061748 -1.041550 8.949737 20 1 0 -0.537697 -1.782644 8.425678 21 1 0 -0.824664 -1.475555 10.861430 22 1 0 0.540276 0.218091 12.074572 23 1 0 2.192455 1.590108 10.816757 24 1 0 2.481890 1.282159 8.396132 25 1 0 0.488657 -1.311396 6.385252 26 1 0 2.504681 0.989865 6.248310 27 1 0 2.640016 -0.934033 4.160490 28 1 0 0.559155 1.288986 3.833628 29 1 0 -0.228225 1.790290 1.699967 30 1 0 -0.278025 1.481679 -0.752235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394107 0.000000 3 C 2.440911 1.405970 0.000000 4 C 2.788780 2.409855 1.407652 0.000000 5 C 2.411872 2.779800 2.435289 1.391592 0.000000 6 C 1.394861 2.415924 2.823443 2.421670 1.398382 7 H 2.158241 3.402754 3.910055 3.405839 2.160208 8 H 3.398504 3.866779 3.415354 2.147361 1.086991 9 H 3.874872 3.400571 2.164623 1.086200 2.142603 10 C 3.768801 2.474729 1.471490 2.536686 3.804614 11 C 4.957135 3.750972 2.526337 3.071278 4.459641 12 C 6.263314 4.961178 3.894674 4.554983 5.942153 13 C 7.089810 5.788733 4.784114 5.433416 6.798470 14 C 8.465787 7.129853 6.197335 6.891027 8.261681 15 C 9.174273 7.811063 6.900389 7.624993 9.012549 16 C 10.510409 9.136214 8.269009 9.011740 10.398761 17 C 11.180669 9.816920 8.971963 9.708668 11.082191 18 C 10.623511 9.299404 8.457924 9.158806 10.497067 19 C 9.299569 7.997015 7.121069 7.793806 9.121635 20 H 9.019589 7.782354 6.931377 7.548901 8.815186 21 H 11.318883 10.025076 9.217628 9.899800 11.204605 22 H 12.238433 10.869276 10.046779 10.793607 12.167838 23 H 11.133604 9.758348 8.911063 9.660347 11.044275 24 H 8.804954 7.455252 6.538250 7.251049 8.628873 25 H 6.886254 5.661515 4.675255 5.241522 6.540965 26 H 6.737158 5.429888 4.434752 5.120317 6.485924 27 H 5.184876 4.172836 2.792883 2.798893 4.153814 28 H 4.004900 2.611776 2.166539 3.463536 4.601811 29 H 2.151291 1.087746 2.154819 3.396411 3.867544 30 H 1.086887 2.151525 3.420336 3.875642 3.400402 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 H 2.157758 2.488640 0.000000 9 H 3.399384 4.293546 2.457809 0.000000 10 C 4.293961 5.380510 4.681144 2.776455 0.000000 11 C 5.248926 6.319857 5.130373 2.800812 1.342782 12 C 6.683423 7.763035 6.605594 4.231697 2.496076 13 C 7.531407 8.601546 7.438037 5.082059 3.419222 14 C 8.972385 10.047331 8.898760 6.519200 4.784390 15 C 9.716535 10.801176 9.656134 7.242949 5.444642 16 C 11.088664 12.174162 11.039729 8.620829 6.806887 17 C 11.764133 12.842240 11.715271 9.317043 7.531048 18 C 11.174381 12.232586 11.115827 8.780679 7.081232 19 C 9.810211 10.863104 9.739004 7.427982 5.778892 20 H 9.489284 10.509753 9.409247 7.206496 5.707289 21 H 11.865782 12.904611 11.808204 9.528777 7.890643 22 H 12.842078 13.920803 12.799837 10.397211 8.601038 23 H 11.726049 12.810303 11.684438 9.268811 7.451860 24 H 9.332561 10.411963 9.271077 6.877493 5.104897 25 H 7.271847 8.310291 7.149941 4.906572 3.483922 26 H 7.195826 8.269407 7.150147 4.808495 3.058800 27 H 5.183048 6.199722 4.620284 2.166439 2.109999 28 H 4.825423 5.890259 5.564567 3.840814 1.090249 29 H 3.399360 4.298672 4.954524 4.302456 2.660273 30 H 2.156793 2.490465 4.301577 4.961755 4.625997 11 12 13 14 15 11 C 0.000000 12 C 1.484305 0.000000 13 C 2.496012 1.342830 0.000000 14 C 3.894252 2.525775 1.471449 0.000000 15 C 4.553719 3.070589 2.536303 1.407619 0.000000 16 C 5.940870 4.458659 3.804459 2.435429 1.391585 17 C 6.682866 5.248017 4.294287 2.823782 2.421664 18 C 6.263244 4.956160 3.769153 2.440925 2.788434 19 C 4.961452 3.750300 2.475167 1.405898 2.409574 20 H 4.967320 4.002339 2.661158 2.154822 3.396229 21 H 7.111534 5.884314 4.626335 3.420233 3.875294 22 H 7.762387 6.318856 5.380828 3.910384 3.405885 23 H 6.603699 5.129188 4.680715 3.415385 2.147270 24 H 4.230244 2.800887 2.776125 2.164782 1.086263 25 H 2.690780 2.086243 1.090282 2.166838 3.462988 26 H 2.197879 1.091618 2.109728 2.791383 2.797744 27 H 1.091625 2.197426 3.058660 4.433604 5.106658 28 H 2.085905 2.690411 3.485220 4.676981 5.264218 29 H 4.002538 4.966075 5.724702 6.946993 7.573047 30 H 5.885395 7.111409 7.904375 9.230425 9.919832 16 17 18 19 20 16 C 0.000000 17 C 1.398324 0.000000 18 C 2.411616 1.394879 0.000000 19 C 2.779712 2.416155 1.394176 0.000000 20 H 3.867455 3.399487 2.151270 1.087747 0.000000 21 H 3.400213 2.156827 1.086887 2.151432 2.471749 22 H 2.160260 1.086605 2.158325 3.402981 4.298767 23 H 1.086996 2.157753 3.398347 3.866691 4.954437 24 H 2.142350 3.399218 3.874571 3.400469 4.302534 25 H 4.601903 4.826660 4.006729 2.613742 2.332126 26 H 4.151676 5.180282 5.181815 4.170405 4.656587 27 H 6.475072 7.195024 6.745447 5.440212 5.386077 28 H 6.558313 7.272089 6.870914 5.643880 5.632488 29 H 8.835909 9.501553 9.025021 7.788618 7.622127 30 H 11.222373 11.876579 11.323734 10.030472 9.744604 21 22 23 24 25 21 H 0.000000 22 H 2.490624 0.000000 23 H 4.301545 2.488820 0.000000 24 H 4.961450 4.293371 2.457241 0.000000 25 H 4.667754 5.891549 5.564161 3.839681 0.000000 26 H 6.200299 6.196762 4.618277 2.167739 3.062501 27 H 7.563058 8.268554 7.132845 4.783009 3.117742 28 H 7.677737 8.310255 7.177913 4.951101 3.643864 29 H 9.744429 10.521162 9.434809 7.241654 5.664475 30 H 11.996719 12.914846 11.830325 9.557696 7.702778 26 27 28 29 30 26 H 0.000000 27 H 2.842304 0.000000 28 H 3.115323 3.062456 0.000000 29 H 5.366273 4.658639 2.328901 0.000000 30 H 7.549368 6.203667 4.665633 2.472047 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3750901 0.1441662 0.1440542 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8798943544 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000321 0.000266 -0.000053 Rot= 1.000000 -0.000006 0.000000 0.000076 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101437613 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008638 -0.000005737 -0.000008509 2 6 -0.000001358 -0.000004247 0.000012098 3 6 -0.000016110 0.000002339 0.000014731 4 6 0.000012840 0.000000696 0.000001526 5 6 -0.000000694 0.000002215 0.000005840 6 6 -0.000009481 0.000004340 -0.000006057 7 1 0.000001726 0.000001504 -0.000001446 8 1 -0.000000504 0.000003066 -0.000003478 9 1 -0.000001283 0.000004820 0.000021751 10 6 -0.000141258 -0.000128941 0.000001440 11 6 0.000143756 0.000285182 -0.000030415 12 6 0.000132437 -0.000290274 0.000052757 13 6 -0.000158000 0.000128020 -0.000037312 14 6 0.000027365 0.000024282 -0.000008455 15 6 -0.000002204 -0.000000420 -0.000026561 16 6 -0.000005030 -0.000018373 0.000021832 17 6 0.000004692 0.000017287 0.000001032 18 6 -0.000002754 -0.000010388 -0.000018715 19 6 -0.000009156 -0.000010113 0.000032118 20 1 0.000000003 -0.000001348 -0.000000456 21 1 -0.000000086 -0.000005332 -0.000003137 22 1 0.000000463 -0.000001733 -0.000001531 23 1 0.000002213 0.000001126 -0.000002441 24 1 -0.000002301 0.000000909 -0.000004933 25 1 0.000005558 0.000000704 -0.000004044 26 1 0.000003452 -0.000000636 0.000007230 27 1 0.000004554 -0.000007496 -0.000020856 28 1 0.000002240 0.000005836 0.000004630 29 1 0.000000682 0.000001347 -0.000000710 30 1 -0.000000401 0.000001367 0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290274 RMS 0.000057182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203037 RMS 0.000027334 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-06 DEPred=-1.73D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.0424D+00 1.4102D-01 Trust test= 1.02D+00 RLast= 4.70D-02 DXMaxT set to 6.20D-01 ITU= 1 1 0 Eigenvalues --- 0.00069 0.00176 0.00737 0.01793 0.01891 Eigenvalues --- 0.02009 0.02028 0.02061 0.02069 0.02102 Eigenvalues --- 0.02107 0.02120 0.02140 0.02145 0.02167 Eigenvalues --- 0.02187 0.02285 0.02311 0.02388 0.02434 Eigenvalues --- 0.02544 0.02601 0.02732 0.02797 0.02857 Eigenvalues --- 0.03066 0.13157 0.13561 0.13885 0.14990 Eigenvalues --- 0.15384 0.15608 0.15907 0.15946 0.15999 Eigenvalues --- 0.16001 0.16008 0.16044 0.16093 0.16197 Eigenvalues --- 0.16612 0.19542 0.20930 0.21548 0.21977 Eigenvalues --- 0.22073 0.22182 0.22468 0.22961 0.23652 Eigenvalues --- 0.25158 0.27496 0.34579 0.34797 0.35015 Eigenvalues --- 0.35032 0.35075 0.35087 0.35151 0.35171 Eigenvalues --- 0.35182 0.35197 0.35205 0.35253 0.35375 Eigenvalues --- 0.35396 0.35868 0.37440 0.39198 0.39774 Eigenvalues --- 0.41579 0.42003 0.42363 0.42596 0.44644 Eigenvalues --- 0.45295 0.45427 0.46246 0.46695 0.46986 Eigenvalues --- 0.47909 0.56541 0.580601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.53750735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01222 -0.01222 Iteration 1 RMS(Cart)= 0.00220662 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 0.00001 0.00000 0.00002 0.00002 2.63450 R2 2.63591 0.00000 0.00000 -0.00001 -0.00001 2.63590 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65690 -0.00001 0.00000 -0.00003 -0.00003 2.65687 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66008 -0.00001 0.00000 0.00001 0.00001 2.66009 R7 2.78071 -0.00004 0.00000 -0.00005 -0.00005 2.78066 R8 2.62973 0.00000 0.00000 -0.00001 -0.00001 2.62972 R9 2.05262 0.00001 0.00000 0.00001 0.00001 2.05263 R10 2.64256 0.00001 0.00000 0.00002 0.00002 2.64258 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53749 -0.00001 0.00000 0.00000 0.00000 2.53749 R14 2.06027 0.00000 0.00000 0.00001 0.00001 2.06028 R15 2.80493 -0.00002 -0.00001 -0.00013 -0.00014 2.80479 R16 2.06287 0.00001 0.00000 0.00002 0.00002 2.06289 R17 2.53758 -0.00002 0.00000 -0.00001 -0.00001 2.53757 R18 2.06286 0.00000 0.00000 0.00001 0.00001 2.06287 R19 2.78064 -0.00001 0.00000 -0.00002 -0.00002 2.78062 R20 2.06033 0.00000 0.00000 -0.00001 -0.00001 2.06033 R21 2.66001 -0.00002 0.00000 -0.00003 -0.00003 2.65999 R22 2.65676 0.00002 0.00000 0.00004 0.00004 2.65680 R23 2.62972 0.00001 0.00000 0.00004 0.00004 2.62976 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64245 -0.00001 0.00000 -0.00003 -0.00003 2.64242 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63594 0.00001 0.00000 0.00003 0.00003 2.63597 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63461 -0.00002 0.00000 -0.00005 -0.00004 2.63457 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09527 0.00000 0.00000 0.00003 0.00003 2.09529 A2 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09019 A3 2.09773 0.00000 0.00000 -0.00002 -0.00002 2.09770 A4 2.11743 -0.00001 0.00000 -0.00003 -0.00003 2.11740 A5 2.08865 0.00000 0.00000 0.00002 0.00002 2.08868 A6 2.07710 0.00001 0.00000 0.00001 0.00001 2.07711 A7 2.05688 0.00001 0.00000 0.00002 0.00002 2.05690 A8 2.07039 0.00004 0.00000 0.00015 0.00015 2.07053 A9 2.15592 -0.00006 0.00000 -0.00016 -0.00017 2.15575 A10 2.11031 0.00000 0.00000 0.00001 0.00001 2.11031 A11 2.09262 -0.00002 0.00000 -0.00010 -0.00011 2.09251 A12 2.08026 0.00002 0.00000 0.00010 0.00010 2.08036 A13 2.10228 0.00000 0.00000 -0.00001 -0.00001 2.10227 A14 2.08694 0.00000 0.00000 0.00004 0.00004 2.08699 A15 2.09397 0.00000 0.00000 -0.00003 -0.00003 2.09393 A16 2.08420 0.00000 0.00000 -0.00001 -0.00001 2.08419 A17 2.10048 0.00000 0.00000 0.00001 0.00001 2.10049 A18 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A19 2.22796 -0.00007 0.00000 -0.00025 -0.00025 2.22771 A20 2.00162 0.00004 0.00000 0.00015 0.00015 2.00177 A21 2.05358 0.00003 -0.00001 0.00011 0.00010 2.05369 A22 2.16273 0.00002 0.00000 0.00018 0.00018 2.16291 A23 2.09108 -0.00003 0.00000 -0.00017 -0.00017 2.09091 A24 2.02915 0.00001 0.00000 -0.00001 -0.00001 2.02914 A25 2.16257 0.00004 0.00001 0.00021 0.00022 2.16279 A26 2.02984 -0.00001 0.00000 -0.00002 -0.00002 2.02982 A27 2.09057 -0.00002 -0.00001 -0.00019 -0.00020 2.09037 A28 2.22704 -0.00005 -0.00001 -0.00028 -0.00029 2.22675 A29 2.05402 0.00002 0.00001 0.00010 0.00011 2.05413 A30 2.00208 0.00003 0.00000 0.00018 0.00018 2.00226 A31 2.15545 -0.00002 0.00000 -0.00011 -0.00011 2.15534 A32 2.07112 0.00002 0.00000 0.00009 0.00009 2.07121 A33 2.05662 0.00000 0.00000 0.00002 0.00002 2.05663 A34 2.11056 -0.00001 0.00000 -0.00002 -0.00002 2.11055 A35 2.09284 0.00000 0.00000 -0.00005 -0.00005 2.09279 A36 2.07977 0.00001 0.00000 0.00006 0.00006 2.07984 A37 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A38 2.08680 -0.00001 0.00000 -0.00003 -0.00003 2.08677 A39 2.09404 0.00000 0.00000 0.00003 0.00003 2.09406 A40 2.08389 0.00000 0.00000 0.00001 0.00000 2.08389 A41 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A42 2.10061 0.00000 0.00000 -0.00001 0.00000 2.10061 A43 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A44 2.09776 0.00001 0.00000 0.00002 0.00002 2.09778 A45 2.08994 0.00000 -0.00001 -0.00002 -0.00003 2.08992 A46 2.11746 0.00000 0.00000 -0.00001 -0.00001 2.11745 A47 2.07721 0.00000 0.00000 -0.00001 0.00000 2.07721 A48 2.08852 0.00000 0.00000 0.00001 0.00001 2.08853 D1 -0.00023 0.00000 -0.00001 0.00003 0.00002 -0.00021 D2 -3.14064 0.00000 -0.00001 -0.00002 -0.00002 -3.14066 D3 3.14129 0.00000 0.00000 0.00002 0.00002 3.14131 D4 0.00088 0.00000 0.00000 -0.00002 -0.00002 0.00086 D5 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D6 -3.14154 0.00000 0.00001 0.00001 0.00001 -3.14152 D7 3.14123 0.00000 -0.00001 -0.00001 -0.00001 3.14121 D8 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D9 0.00099 0.00000 0.00001 -0.00002 -0.00001 0.00099 D10 -3.13973 0.00000 0.00001 -0.00005 -0.00004 -3.13977 D11 3.14141 0.00000 0.00001 0.00003 0.00004 3.14145 D12 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D13 -0.00111 0.00000 -0.00001 0.00000 -0.00002 -0.00113 D14 3.13942 0.00000 -0.00003 0.00004 0.00001 3.13942 D15 3.13956 0.00000 -0.00001 0.00003 0.00002 3.13958 D16 -0.00309 0.00000 -0.00003 0.00007 0.00004 -0.00305 D17 3.11956 0.00000 -0.00017 -0.00003 -0.00020 3.11937 D18 -0.01459 0.00000 -0.00017 -0.00005 -0.00022 -0.01480 D19 -0.02110 -0.00001 -0.00018 -0.00006 -0.00023 -0.02134 D20 3.12793 0.00000 -0.00017 -0.00008 -0.00025 3.12768 D21 0.00047 0.00000 0.00001 0.00002 0.00002 0.00050 D22 3.14150 0.00000 0.00000 -0.00001 -0.00002 3.14148 D23 -3.14006 0.00000 0.00003 -0.00002 0.00000 -3.14006 D24 0.00096 0.00000 0.00002 -0.00005 -0.00004 0.00092 D25 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D26 3.14141 0.00000 0.00000 -0.00003 -0.00003 3.14138 D27 -3.14070 0.00000 0.00001 0.00002 0.00003 -3.14067 D28 0.00039 0.00000 0.00001 0.00000 0.00000 0.00040 D29 3.12915 0.00005 0.00003 0.00017 0.00019 3.12935 D30 0.01123 -0.00005 -0.00004 -0.00003 -0.00007 0.01116 D31 -0.02007 0.00005 0.00002 0.00019 0.00021 -0.01986 D32 -3.13799 -0.00005 -0.00005 0.00000 -0.00005 -3.13805 D33 1.69646 -0.00020 0.00000 0.00000 0.00000 1.69646 D34 -1.46678 -0.00010 0.00007 -0.00006 0.00001 -1.46677 D35 -1.46804 -0.00010 0.00007 0.00019 0.00025 -1.46778 D36 1.65191 0.00000 0.00014 0.00012 0.00026 1.65217 D37 3.12704 0.00005 0.00004 0.00000 0.00004 3.12708 D38 -0.02557 0.00006 0.00002 0.00048 0.00050 -0.02506 D39 0.00781 -0.00005 -0.00004 0.00006 0.00002 0.00784 D40 3.13839 -0.00005 -0.00005 0.00054 0.00049 3.13888 D41 -0.06900 0.00001 -0.00021 0.00376 0.00355 -0.06545 D42 3.07376 0.00001 -0.00021 0.00368 0.00348 3.07724 D43 3.08333 0.00000 -0.00020 0.00329 0.00309 3.08643 D44 -0.05709 0.00000 -0.00019 0.00321 0.00302 -0.05407 D45 3.13862 0.00000 -0.00001 0.00022 0.00021 3.13883 D46 -0.00772 0.00000 -0.00003 0.00046 0.00043 -0.00728 D47 -0.00414 0.00000 -0.00002 0.00030 0.00028 -0.00386 D48 3.13271 0.00000 -0.00003 0.00054 0.00051 3.13322 D49 -3.13862 0.00000 0.00001 -0.00013 -0.00012 -3.13874 D50 0.00082 0.00000 0.00000 -0.00008 -0.00008 0.00074 D51 0.00408 0.00000 0.00002 -0.00021 -0.00019 0.00389 D52 -3.13967 0.00000 0.00001 -0.00016 -0.00015 -3.13982 D53 0.00169 0.00000 0.00001 -0.00024 -0.00023 0.00146 D54 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D55 -3.13520 0.00000 0.00003 -0.00047 -0.00045 -3.13565 D56 0.00386 0.00000 0.00001 -0.00020 -0.00019 0.00368 D57 0.00097 0.00000 0.00000 0.00007 0.00007 0.00103 D58 3.14050 0.00000 -0.00001 0.00012 0.00012 3.14062 D59 -3.13809 0.00000 0.00001 -0.00020 -0.00019 -3.13828 D60 0.00145 0.00000 0.00001 -0.00015 -0.00015 0.00130 D61 -0.00104 0.00000 0.00000 0.00003 0.00002 -0.00101 D62 3.14004 0.00000 0.00000 0.00003 0.00003 3.14007 D63 -3.14057 0.00000 0.00000 -0.00003 -0.00002 -3.14060 D64 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00049 D65 -0.00155 0.00000 0.00000 0.00005 0.00004 -0.00151 D66 -3.14097 0.00000 0.00000 -0.00001 0.00000 -3.14097 D67 3.14056 0.00000 -0.00001 0.00004 0.00003 3.14059 D68 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007805 0.001800 NO RMS Displacement 0.002207 0.001200 NO Predicted change in Energy=-9.155314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386338 0.871463 -0.145830 2 6 0 0.415087 1.045319 1.237108 3 6 0 1.258092 0.271134 2.053621 4 6 0 2.077307 -0.688821 1.430026 5 6 0 2.049859 -0.863917 0.049772 6 6 0 1.204359 -0.085305 -0.746714 7 1 0 1.185895 -0.224838 -1.824177 8 1 0 2.691778 -1.611555 -0.409059 9 1 0 2.742855 -1.303735 2.028995 10 6 0 1.239176 0.502493 3.506657 11 6 0 1.945214 -0.142908 4.449012 12 6 0 1.872591 0.169958 5.898075 13 6 0 1.106715 -0.502491 6.772387 14 6 0 0.986049 -0.273822 8.220931 15 6 0 1.749040 0.677982 8.923258 16 6 0 1.588823 0.852182 10.294592 17 6 0 0.663674 0.079957 11.003846 18 6 0 -0.098941 -0.870164 10.324562 19 6 0 0.062998 -1.043250 8.950706 20 1 0 -0.535507 -1.785637 8.427399 21 1 0 -0.820815 -1.478433 10.863295 22 1 0 0.542006 0.218193 12.074730 23 1 0 2.190262 1.593158 10.814965 24 1 0 2.477760 1.285321 8.394040 25 1 0 0.486237 -1.311060 6.385177 26 1 0 2.505170 0.987629 6.248647 27 1 0 2.637741 -0.935782 4.160174 28 1 0 0.560364 1.290523 3.833579 29 1 0 -0.226066 1.792631 1.699318 30 1 0 -0.275383 1.483774 -0.752892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394119 0.000000 3 C 2.440888 1.405957 0.000000 4 C 2.788760 2.409862 1.407657 0.000000 5 C 2.411868 2.779826 2.435292 1.391586 0.000000 6 C 1.394857 2.415949 2.823440 2.421666 1.398392 7 H 2.158243 3.402779 3.910053 3.405837 2.160218 8 H 3.398489 3.866804 3.415373 2.147382 1.086991 9 H 3.874858 3.400536 2.164564 1.086204 2.142663 10 C 3.768837 2.474800 1.471461 2.536551 3.804515 11 C 4.956976 3.750933 2.526156 3.070790 4.459161 12 C 6.263373 4.961369 3.894569 4.554434 5.941630 13 C 7.090022 5.789074 4.784157 5.433009 6.798066 14 C 8.466051 7.130212 6.197314 6.890535 8.261219 15 C 9.172935 7.809691 6.899164 7.623939 9.011476 16 C 10.509460 9.135260 8.268047 9.010762 10.397783 17 C 11.181174 9.817479 8.971979 9.708110 11.081703 18 C 10.625341 9.301351 8.458875 9.158696 10.497080 19 C 9.301486 7.999105 7.122193 7.793824 9.121754 20 H 9.022762 7.785771 6.933423 7.549373 8.815800 21 H 11.321663 10.027974 9.219175 9.899958 11.204940 22 H 12.238998 10.869881 10.046801 10.793033 12.167341 23 H 11.131667 9.756368 8.909424 9.659052 11.042930 24 H 8.801972 7.452107 6.535830 7.249489 8.627232 25 H 6.886758 5.662173 4.675626 5.241394 6.540811 26 H 6.737380 5.430222 4.434728 5.119831 6.485491 27 H 5.184267 4.172442 2.792426 2.797997 4.152851 28 H 4.005195 2.612067 2.166617 3.463522 4.601891 29 H 2.151316 1.087745 2.154811 3.396417 3.867568 30 H 1.086887 2.151533 3.420316 3.875622 3.400393 6 7 8 9 10 6 C 0.000000 7 H 1.086617 0.000000 8 H 2.157746 2.488620 0.000000 9 H 3.399427 4.293608 2.457940 0.000000 10 C 4.293936 5.380486 4.681035 2.776148 0.000000 11 C 5.248596 6.319507 5.129828 2.800042 1.342783 12 C 6.683181 7.762769 6.604907 4.230710 2.496132 13 C 7.531298 8.601410 7.437447 5.081212 3.419434 14 C 8.972283 10.047215 8.898077 6.518218 4.784467 15 C 9.715330 10.799980 9.655200 7.241943 5.443374 16 C 11.087702 12.173203 11.038780 8.619737 6.805924 17 C 11.764154 12.842265 11.714470 9.315876 7.531107 18 C 11.175319 12.233524 11.115233 8.779535 7.082272 19 C 9.811234 10.864106 9.738514 7.426949 5.780172 20 H 9.491187 10.511619 9.408968 7.205517 5.709531 21 H 11.867369 12.906213 11.807710 9.527598 7.892260 22 H 12.842128 13.920865 12.799004 10.395999 8.601090 23 H 11.724405 12.808660 11.683340 9.267719 7.450200 24 H 9.330249 10.409680 9.269965 6.876575 5.102296 25 H 7.272005 8.310409 7.149571 4.905987 3.484505 26 H 7.195720 8.269284 7.149520 4.807527 3.058858 27 H 5.182225 6.198851 4.619251 2.165263 2.109907 28 H 4.825631 5.890484 5.564617 3.840569 1.090255 29 H 3.399387 4.298701 4.954549 4.302402 2.660425 30 H 2.156776 2.490449 4.301550 4.961740 4.626074 11 12 13 14 15 11 C 0.000000 12 C 1.484231 0.000000 13 C 2.496087 1.342824 0.000000 14 C 3.894164 2.525581 1.471439 0.000000 15 C 4.553155 3.070030 2.536207 1.407604 0.000000 16 C 5.940372 4.458174 3.804405 2.435424 1.391608 17 C 6.682653 5.247712 4.294273 2.823774 2.421673 18 C 6.263351 4.956065 3.769183 2.440920 2.788448 19 C 4.961714 3.750341 2.475245 1.405921 2.409591 20 H 4.967907 4.002596 2.661282 2.154843 3.396240 21 H 7.111791 5.884305 4.626377 3.420224 3.875310 22 H 7.762149 6.318533 5.380811 3.910373 3.405894 23 H 6.602979 5.128569 4.680626 3.415371 2.147273 24 H 4.229266 2.800019 2.775932 2.164739 1.086262 25 H 2.691084 2.086304 1.090279 2.166949 3.463064 26 H 2.197806 1.091624 2.109607 2.790859 2.796633 27 H 1.091637 2.197366 3.058666 4.433512 5.106955 28 H 2.085975 2.690678 3.485684 4.677311 5.262413 29 H 4.002697 4.966587 5.725375 6.947725 7.571578 30 H 5.885317 7.111629 7.904762 9.230919 9.918441 16 17 18 19 20 16 C 0.000000 17 C 1.398311 0.000000 18 C 2.411622 1.394897 0.000000 19 C 2.779718 2.416151 1.394153 0.000000 20 H 3.867464 3.399493 2.151257 1.087749 0.000000 21 H 3.400228 2.156859 1.086889 2.151397 2.471713 22 H 2.160245 1.086603 2.158337 3.402971 4.298766 23 H 1.086997 2.157759 3.398368 3.866699 4.954447 24 H 2.142409 3.399250 3.874586 3.400470 4.302520 25 H 4.602047 4.826853 4.006941 2.613961 2.332350 26 H 4.150627 5.179468 5.181300 4.170107 4.656574 27 H 6.475193 7.194755 6.744881 5.439673 5.385255 28 H 6.557024 7.272473 6.872853 5.646136 5.636211 29 H 8.834987 9.502585 9.027816 7.791560 7.626718 30 H 11.221456 11.877433 11.326171 10.032954 9.748563 21 22 23 24 25 21 H 0.000000 22 H 2.490662 0.000000 23 H 4.301581 2.488832 0.000000 24 H 4.961467 4.293412 2.457295 0.000000 25 H 4.667970 5.891751 5.564280 3.839647 0.000000 26 H 6.199889 6.195909 4.617043 2.166121 3.062467 27 H 7.562269 8.268250 7.133163 4.783776 3.117762 28 H 7.680604 8.310644 7.175508 4.947145 3.644775 29 H 9.748439 10.522260 9.432574 7.237910 5.665470 30 H 12.000333 12.915793 11.828216 9.554347 7.703454 26 27 28 29 30 26 H 0.000000 27 H 2.842324 0.000000 28 H 3.115537 3.062450 0.000000 29 H 5.366943 4.658481 2.329303 0.000000 30 H 7.549781 6.203126 4.665998 2.472076 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3756857 0.1441544 0.1440685 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8902556160 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000094 0.000061 -0.000039 Rot= 1.000000 -0.000008 0.000008 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101437704 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002320 -0.000001094 -0.000006646 2 6 0.000001941 -0.000002103 0.000007935 3 6 -0.000006194 0.000000365 -0.000002151 4 6 0.000006426 0.000000741 -0.000001673 5 6 -0.000000508 0.000003084 0.000001794 6 6 -0.000005534 0.000002506 0.000001055 7 1 0.000000991 0.000001595 -0.000000028 8 1 0.000000748 0.000001180 -0.000000089 9 1 0.000000657 0.000002036 0.000004159 10 6 -0.000138005 -0.000122136 0.000021058 11 6 0.000135005 0.000246494 -0.000051144 12 6 0.000130788 -0.000250817 0.000068394 13 6 -0.000139136 0.000126866 -0.000042512 14 6 0.000008801 0.000006574 0.000001145 15 6 -0.000005299 -0.000006497 0.000003049 16 6 -0.000000905 -0.000003125 -0.000005195 17 6 -0.000000911 -0.000000805 0.000001997 18 6 -0.000000131 -0.000003856 -0.000001737 19 6 -0.000000662 0.000000943 0.000002205 20 1 0.000001277 -0.000000886 -0.000000551 21 1 0.000001115 -0.000001981 -0.000000250 22 1 -0.000000410 -0.000001392 -0.000000041 23 1 0.000001099 -0.000001324 0.000000244 24 1 -0.000000909 0.000002775 0.000011229 25 1 0.000000926 0.000002475 0.000001592 26 1 0.000005094 -0.000003301 -0.000008310 27 1 0.000002562 -0.000001030 -0.000008324 28 1 0.000001348 -0.000000490 0.000001366 29 1 -0.000001285 0.000001059 -0.000001531 30 1 -0.000001209 0.000002144 0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250817 RMS 0.000051519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199212 RMS 0.000024204 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.06D-08 DEPred=-9.16D-08 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.77D-03 DXMaxT set to 6.20D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00074 0.00131 0.00781 0.01793 0.01891 Eigenvalues --- 0.02008 0.02028 0.02062 0.02068 0.02102 Eigenvalues --- 0.02109 0.02120 0.02140 0.02145 0.02167 Eigenvalues --- 0.02187 0.02283 0.02312 0.02387 0.02436 Eigenvalues --- 0.02544 0.02599 0.02733 0.02796 0.02858 Eigenvalues --- 0.03079 0.13202 0.13580 0.14088 0.15002 Eigenvalues --- 0.15337 0.15642 0.15908 0.15930 0.15997 Eigenvalues --- 0.16001 0.16008 0.16056 0.16078 0.16116 Eigenvalues --- 0.16896 0.20221 0.20653 0.21582 0.21954 Eigenvalues --- 0.22078 0.22198 0.22538 0.23020 0.23632 Eigenvalues --- 0.25599 0.28578 0.34619 0.34803 0.35020 Eigenvalues --- 0.35051 0.35085 0.35088 0.35151 0.35172 Eigenvalues --- 0.35183 0.35197 0.35212 0.35253 0.35382 Eigenvalues --- 0.35393 0.36531 0.37117 0.39046 0.40186 Eigenvalues --- 0.41440 0.41945 0.42273 0.43936 0.44890 Eigenvalues --- 0.45308 0.45617 0.46252 0.46762 0.47079 Eigenvalues --- 0.47925 0.56614 0.578491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.29521195D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98750 0.04303 -0.03053 Iteration 1 RMS(Cart)= 0.00228871 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00000 0.00000 0.00001 0.00001 2.63452 R2 2.63590 0.00000 0.00000 -0.00002 -0.00002 2.63588 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65687 0.00000 0.00000 -0.00002 -0.00002 2.65686 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66009 0.00000 0.00000 0.00001 0.00002 2.66010 R7 2.78066 -0.00001 -0.00001 -0.00003 -0.00003 2.78062 R8 2.62972 0.00000 0.00000 -0.00002 -0.00002 2.62970 R9 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R10 2.64258 0.00000 0.00000 0.00003 0.00003 2.64260 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53749 -0.00001 0.00001 -0.00001 0.00000 2.53749 R14 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R15 2.80479 0.00001 -0.00002 -0.00001 -0.00003 2.80476 R16 2.06289 0.00000 0.00000 0.00001 0.00001 2.06290 R17 2.53757 -0.00001 0.00001 -0.00002 -0.00001 2.53756 R18 2.06287 0.00000 0.00000 0.00000 0.00001 2.06288 R19 2.78062 0.00001 0.00000 0.00000 -0.00001 2.78061 R20 2.06033 0.00000 0.00000 -0.00001 -0.00001 2.06032 R21 2.65999 0.00000 0.00000 -0.00002 -0.00002 2.65996 R22 2.65680 0.00000 0.00000 0.00004 0.00003 2.65684 R23 2.62976 0.00000 0.00000 0.00002 0.00002 2.62977 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64242 0.00000 0.00000 -0.00001 -0.00001 2.64241 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63597 0.00000 0.00000 0.00002 0.00001 2.63599 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63457 0.00000 0.00001 -0.00004 -0.00003 2.63454 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09529 0.00000 0.00000 0.00001 0.00001 2.09530 A2 2.09019 0.00000 0.00001 -0.00003 -0.00002 2.09017 A3 2.09770 0.00000 -0.00001 0.00002 0.00002 2.09772 A4 2.11740 0.00000 0.00000 0.00001 0.00000 2.11741 A5 2.08868 0.00000 0.00001 -0.00001 -0.00001 2.08867 A6 2.07711 0.00000 0.00000 0.00001 0.00000 2.07711 A7 2.05690 0.00000 0.00000 -0.00001 -0.00001 2.05689 A8 2.07053 0.00001 0.00000 -0.00002 -0.00001 2.07052 A9 2.15575 -0.00001 -0.00001 0.00003 0.00002 2.15577 A10 2.11031 0.00000 0.00000 0.00001 0.00000 2.11032 A11 2.09251 0.00000 0.00000 -0.00001 -0.00001 2.09250 A12 2.08036 0.00001 0.00001 0.00000 0.00001 2.08037 A13 2.10227 0.00000 0.00000 0.00001 0.00000 2.10227 A14 2.08699 0.00000 0.00000 0.00001 0.00001 2.08700 A15 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A16 2.08419 0.00000 0.00001 -0.00002 -0.00001 2.08418 A17 2.10049 0.00000 -0.00001 0.00002 0.00002 2.10051 A18 2.09850 0.00000 0.00000 -0.00001 -0.00001 2.09849 A19 2.22771 -0.00001 0.00001 0.00001 0.00002 2.22773 A20 2.00177 0.00001 0.00000 -0.00001 -0.00001 2.00176 A21 2.05369 0.00000 -0.00001 0.00000 -0.00002 2.05367 A22 2.16291 0.00000 0.00000 0.00000 0.00000 2.16292 A23 2.09091 -0.00001 0.00000 -0.00003 -0.00002 2.09088 A24 2.02914 0.00001 0.00000 0.00003 0.00003 2.02917 A25 2.16279 0.00000 0.00003 0.00004 0.00007 2.16286 A26 2.02982 -0.00001 0.00000 -0.00003 -0.00002 2.02980 A27 2.09037 0.00001 -0.00003 -0.00001 -0.00004 2.09032 A28 2.22675 0.00003 -0.00002 0.00001 -0.00001 2.22674 A29 2.05413 -0.00002 0.00002 -0.00001 0.00001 2.05414 A30 2.00226 -0.00002 0.00001 0.00000 0.00000 2.00226 A31 2.15534 0.00003 0.00000 0.00005 0.00005 2.15539 A32 2.07121 -0.00003 0.00001 -0.00004 -0.00003 2.07118 A33 2.05663 -0.00001 0.00000 -0.00001 -0.00002 2.05662 A34 2.11055 0.00000 0.00000 -0.00001 0.00000 2.11054 A35 2.09279 0.00001 0.00000 0.00004 0.00004 2.09283 A36 2.07984 -0.00001 0.00000 -0.00004 -0.00004 2.07980 A37 2.10235 0.00000 0.00000 0.00002 0.00002 2.10237 A38 2.08677 0.00000 0.00000 -0.00002 -0.00003 2.08674 A39 2.09406 0.00000 0.00000 0.00001 0.00001 2.09407 A40 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 A41 2.09868 0.00000 -0.00001 0.00002 0.00001 2.09869 A42 2.10061 0.00000 0.00001 -0.00001 0.00000 2.10061 A43 2.09549 0.00000 0.00000 -0.00001 -0.00001 2.09548 A44 2.09778 0.00000 0.00001 -0.00001 0.00001 2.09779 A45 2.08992 0.00000 -0.00001 0.00001 0.00000 2.08992 A46 2.11745 0.00001 0.00000 0.00002 0.00002 2.11747 A47 2.07721 0.00000 0.00001 -0.00003 -0.00002 2.07718 A48 2.08853 0.00000 -0.00001 0.00001 0.00000 2.08853 D1 -0.00021 0.00000 -0.00002 -0.00011 -0.00013 -0.00034 D2 -3.14066 0.00000 -0.00001 0.00002 0.00001 -3.14065 D3 3.14131 0.00000 -0.00001 -0.00009 -0.00010 3.14121 D4 0.00086 0.00000 0.00000 0.00003 0.00004 0.00089 D5 -0.00046 0.00000 0.00000 -0.00009 -0.00009 -0.00054 D6 -3.14152 0.00000 0.00001 0.00006 0.00008 -3.14144 D7 3.14121 0.00000 -0.00001 -0.00010 -0.00011 3.14110 D8 0.00015 0.00000 0.00000 0.00005 0.00005 0.00020 D9 0.00099 0.00000 0.00004 0.00027 0.00031 0.00130 D10 -3.13977 0.00000 0.00002 0.00020 0.00022 -3.13955 D11 3.14145 0.00000 0.00003 0.00015 0.00017 -3.14157 D12 0.00069 0.00000 0.00001 0.00007 0.00008 0.00077 D13 -0.00113 0.00000 -0.00003 -0.00025 -0.00028 -0.00141 D14 3.13942 0.00000 -0.00008 -0.00047 -0.00055 3.13888 D15 3.13958 0.00000 -0.00001 -0.00017 -0.00018 3.13940 D16 -0.00305 0.00000 -0.00006 -0.00039 -0.00045 -0.00350 D17 3.11937 -0.00001 -0.00043 -0.00336 -0.00378 3.11558 D18 -0.01480 0.00000 -0.00041 -0.00305 -0.00346 -0.01827 D19 -0.02134 -0.00001 -0.00044 -0.00344 -0.00388 -0.02522 D20 3.12768 0.00000 -0.00043 -0.00313 -0.00356 3.12412 D21 0.00050 0.00000 0.00001 0.00006 0.00007 0.00057 D22 3.14148 0.00000 -0.00001 -0.00002 -0.00003 3.14145 D23 -3.14006 0.00000 0.00006 0.00028 0.00034 -3.13972 D24 0.00092 0.00000 0.00004 0.00020 0.00024 0.00116 D25 0.00031 0.00000 0.00000 0.00011 0.00011 0.00043 D26 3.14138 0.00000 -0.00001 -0.00004 -0.00005 3.14133 D27 -3.14067 0.00000 0.00002 0.00019 0.00021 -3.14045 D28 0.00040 0.00000 0.00001 0.00004 0.00005 0.00045 D29 3.12935 0.00005 0.00007 -0.00007 0.00000 3.12934 D30 0.01116 -0.00005 -0.00010 -0.00013 -0.00023 0.01093 D31 -0.01986 0.00005 0.00005 -0.00038 -0.00033 -0.02019 D32 -3.13805 -0.00005 -0.00012 -0.00044 -0.00056 -3.13860 D33 1.69646 -0.00020 0.00000 0.00000 0.00000 1.69646 D34 -1.46677 -0.00010 0.00018 -0.00006 0.00012 -1.46666 D35 -1.46778 -0.00010 0.00016 0.00006 0.00022 -1.46756 D36 1.65217 -0.00001 0.00034 -0.00001 0.00034 1.65250 D37 3.12708 0.00005 0.00009 0.00004 0.00014 3.12721 D38 -0.02506 0.00005 0.00006 0.00008 0.00014 -0.02493 D39 0.00784 -0.00005 -0.00009 0.00011 0.00002 0.00785 D40 3.13888 -0.00005 -0.00013 0.00015 0.00002 3.13890 D41 -0.06545 0.00000 -0.00057 0.00067 0.00010 -0.06535 D42 3.07724 0.00000 -0.00056 0.00065 0.00009 3.07733 D43 3.08643 0.00000 -0.00053 0.00063 0.00010 3.08653 D44 -0.05407 0.00000 -0.00052 0.00061 0.00009 -0.05398 D45 3.13883 0.00000 -0.00004 0.00004 0.00000 3.13883 D46 -0.00728 0.00000 -0.00008 0.00004 -0.00004 -0.00732 D47 -0.00386 0.00000 -0.00005 0.00006 0.00001 -0.00384 D48 3.13322 0.00000 -0.00009 0.00006 -0.00003 3.13319 D49 -3.13874 0.00000 0.00003 0.00001 0.00004 -3.13870 D50 0.00074 0.00000 0.00001 0.00001 0.00002 0.00076 D51 0.00389 0.00000 0.00004 -0.00001 0.00003 0.00392 D52 -3.13982 0.00000 0.00003 -0.00002 0.00001 -3.13981 D53 0.00146 0.00000 0.00003 -0.00008 -0.00005 0.00141 D54 3.14078 0.00000 0.00000 -0.00001 -0.00001 3.14077 D55 -3.13565 0.00000 0.00007 -0.00007 -0.00001 -3.13565 D56 0.00368 0.00000 0.00004 -0.00001 0.00003 0.00370 D57 0.00103 0.00000 0.00000 0.00003 0.00004 0.00107 D58 3.14062 0.00000 -0.00001 0.00003 0.00002 3.14064 D59 -3.13828 0.00000 0.00003 -0.00003 0.00000 -3.13828 D60 0.00130 0.00000 0.00002 -0.00003 -0.00001 0.00129 D61 -0.00101 0.00000 -0.00001 0.00002 0.00000 -0.00101 D62 3.14007 0.00000 -0.00001 -0.00002 -0.00003 3.14004 D63 -3.14060 0.00000 0.00001 0.00002 0.00002 -3.14058 D64 0.00049 0.00000 0.00001 -0.00002 -0.00001 0.00047 D65 -0.00151 0.00000 -0.00001 -0.00003 -0.00004 -0.00154 D66 -3.14097 0.00000 0.00001 -0.00002 -0.00002 -3.14099 D67 3.14059 0.00000 -0.00001 0.00001 0.00000 3.14059 D68 0.00113 0.00000 0.00000 0.00001 0.00002 0.00114 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008519 0.001800 NO RMS Displacement 0.002289 0.001200 NO Predicted change in Energy=-3.654045D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384223 0.869793 -0.145197 2 6 0 0.413603 1.043741 1.237722 3 6 0 1.258756 0.271301 2.053654 4 6 0 2.079759 -0.686739 1.429449 5 6 0 2.051711 -0.861900 0.049227 6 6 0 1.203867 -0.085204 -0.746661 7 1 0 1.184983 -0.224758 -1.824113 8 1 0 2.695056 -1.608015 -0.410086 9 1 0 2.747363 -1.299917 2.027914 10 6 0 1.240181 0.502482 3.506704 11 6 0 1.945176 -0.144141 4.449002 12 6 0 1.873004 0.168658 5.898087 13 6 0 1.106079 -0.502640 6.772357 14 6 0 0.985686 -0.273772 8.220890 15 6 0 1.749945 0.676955 8.923273 16 6 0 1.589875 0.851356 10.294607 17 6 0 0.663581 0.080455 11.003793 18 6 0 -0.100319 -0.868597 10.324445 19 6 0 0.061506 -1.041916 8.950621 20 1 0 -0.537984 -1.783470 8.427259 21 1 0 -0.823082 -1.475865 10.863118 22 1 0 0.542025 0.218861 12.074667 23 1 0 2.192325 1.591490 10.815010 24 1 0 2.479578 1.283285 8.394153 25 1 0 0.484414 -1.310283 6.385128 26 1 0 2.506783 0.985371 6.248738 27 1 0 2.636304 -0.938212 4.160082 28 1 0 0.562367 1.291320 3.833750 29 1 0 -0.228839 1.789671 1.700376 30 1 0 -0.279250 1.480688 -0.751772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394126 0.000000 3 C 2.440890 1.405949 0.000000 4 C 2.788753 2.409855 1.407664 0.000000 5 C 2.411862 2.779818 2.435293 1.391575 0.000000 6 C 1.394845 2.415949 2.823450 2.421671 1.398405 7 H 2.158244 3.402786 3.910063 3.405836 2.160225 8 H 3.398477 3.866797 3.415378 2.147378 1.086991 9 H 3.874852 3.400526 2.164565 1.086206 2.142660 10 C 3.768814 2.474767 1.471443 2.536558 3.804506 11 C 4.956944 3.750880 2.526155 3.070867 4.459209 12 C 6.263333 4.961313 3.894548 4.554468 5.941646 13 C 7.089231 5.788178 4.784188 5.434023 6.798806 14 C 8.465277 7.129359 6.197296 6.891387 8.261863 15 C 9.172760 7.809483 6.899093 7.624030 9.011538 16 C 10.509207 9.134976 8.267975 9.010923 10.397901 17 C 11.180388 9.816647 8.971937 9.708873 11.082304 18 C 10.624038 9.299983 8.458868 9.160064 10.498161 19 C 9.300143 7.997671 7.122225 7.795352 9.122945 20 H 9.020935 7.783834 6.933484 7.551473 8.817439 21 H 11.320012 10.026267 9.219181 9.901682 11.206320 22 H 12.238206 10.869052 10.046749 10.793767 12.167925 23 H 11.131766 9.756450 8.909311 9.658766 11.042689 24 H 8.802385 7.452526 6.535782 7.248996 8.626858 25 H 6.885340 5.660586 4.675755 5.243347 6.542256 26 H 6.738027 5.430938 4.434658 5.118969 6.484862 27 H 5.184224 4.172377 2.792419 2.798095 4.152914 28 H 4.005176 2.612046 2.166596 3.463503 4.601860 29 H 2.151316 1.087746 2.154806 3.396415 3.867562 30 H 1.086888 2.151524 3.420306 3.875615 3.400397 6 7 8 9 10 6 C 0.000000 7 H 1.086616 0.000000 8 H 2.157750 2.488612 0.000000 9 H 3.399438 4.293612 2.457947 0.000000 10 C 4.293927 5.380477 4.681037 2.776160 0.000000 11 C 5.248612 6.319522 5.129911 2.800177 1.342783 12 C 6.683178 7.762765 6.604952 4.230775 2.496121 13 C 7.531232 8.601322 7.438696 5.083228 3.419466 14 C 8.972187 10.047099 8.899208 6.519926 4.784443 15 C 9.715282 10.799933 9.655357 7.242157 5.443300 16 C 11.087639 12.173139 11.039039 8.620091 6.805852 17 C 11.764035 12.842125 11.715565 9.317402 7.531064 18 C 11.175151 12.233315 11.117151 8.782242 7.082259 19 C 9.811093 10.863923 9.740580 7.429957 5.780196 20 H 9.490993 10.511366 9.411801 7.209642 5.709580 21 H 11.867157 12.905945 11.810160 9.530995 7.892258 22 H 12.841999 13.920714 12.800081 10.397473 8.601038 23 H 11.724359 12.808627 11.682995 9.267220 7.450091 24 H 9.330310 10.409761 9.269341 6.875583 5.102246 25 H 7.271922 8.310283 7.151960 4.909823 3.484627 26 H 7.195785 8.269370 7.148499 4.805806 3.058792 27 H 5.182241 6.198866 4.619364 2.165480 2.109897 28 H 4.825609 5.890463 5.564589 3.840542 1.090255 29 H 3.399381 4.298702 4.954542 4.302397 2.660394 30 H 2.156775 2.490470 4.301550 4.961735 4.626033 11 12 13 14 15 11 C 0.000000 12 C 1.484217 0.000000 13 C 2.496114 1.342819 0.000000 14 C 3.894171 2.525568 1.471436 0.000000 15 C 4.553176 3.070058 2.536227 1.407592 0.000000 16 C 5.940399 4.458208 3.804419 2.435417 1.391616 17 C 6.682680 5.247734 4.294282 2.823788 2.421686 18 C 6.263363 4.956062 3.769171 2.440936 2.788457 19 C 4.961732 3.750330 2.475234 1.405938 2.409584 20 H 4.967898 4.002547 2.661235 2.154843 3.396225 21 H 7.111795 5.884290 4.626354 3.420239 3.875320 22 H 7.762175 6.318557 5.380819 3.910386 3.405908 23 H 6.602996 5.128601 4.680636 3.415353 2.147264 24 H 4.229344 2.800119 2.776014 2.164754 1.086264 25 H 2.691152 2.086303 1.090276 2.166945 3.463071 26 H 2.197782 1.091627 2.109580 2.790800 2.796616 27 H 1.091642 2.197374 3.058643 4.433530 5.107092 28 H 2.085964 2.690656 3.485589 4.677148 5.262227 29 H 4.002614 4.966509 5.723783 6.946220 7.571259 30 H 5.885253 7.111558 7.903496 9.229673 9.918171 16 17 18 19 20 16 C 0.000000 17 C 1.398304 0.000000 18 C 2.411615 1.394904 0.000000 19 C 2.779692 2.416140 1.394138 0.000000 20 H 3.867439 3.399487 2.151247 1.087750 0.000000 21 H 3.400225 2.156871 1.086890 2.151384 2.471702 22 H 2.160244 1.086601 2.158343 3.402958 4.298760 23 H 1.086998 2.157759 3.398367 3.866674 4.954423 24 H 2.142395 3.399245 3.874596 3.400484 4.302531 25 H 4.602037 4.826833 4.006896 2.613929 2.332274 26 H 4.150631 5.179461 5.181271 4.170065 4.656506 27 H 6.475335 7.194839 6.744875 5.439633 5.385106 28 H 6.556830 7.272273 6.872665 5.645991 5.636083 29 H 8.834532 9.501126 9.025380 7.788981 7.623245 30 H 11.221060 11.876149 11.324034 10.030756 9.745578 21 22 23 24 25 21 H 0.000000 22 H 2.490676 0.000000 23 H 4.301589 2.488842 0.000000 24 H 4.961478 4.293401 2.457245 0.000000 25 H 4.667907 5.891727 5.564270 3.839721 0.000000 26 H 6.199854 6.195907 4.617046 2.166172 3.062451 27 H 7.562216 8.268342 7.133343 4.784033 3.117676 28 H 7.680416 8.310433 7.175295 4.947023 3.644715 29 H 9.745393 10.520817 9.432808 7.238688 5.662627 30 H 11.997609 12.914498 11.828416 9.555002 7.701172 26 27 28 29 30 26 H 0.000000 27 H 2.842434 0.000000 28 H 3.115529 3.062437 0.000000 29 H 5.368251 4.658384 2.329301 0.000000 30 H 7.550792 6.203052 4.665961 2.472053 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3754277 0.1441695 0.1440574 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8907081307 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000208 -0.000136 -0.000045 Rot= 1.000000 0.000003 0.000010 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101437763 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003754 0.000005008 -0.000001040 2 6 -0.000002383 -0.000000458 0.000001247 3 6 -0.000001238 -0.000004730 -0.000012293 4 6 0.000005740 0.000001426 0.000011272 5 6 -0.000007576 0.000003886 -0.000011206 6 6 0.000005464 -0.000003442 0.000005136 7 1 0.000000082 0.000001936 -0.000000186 8 1 0.000001512 0.000001195 0.000000735 9 1 0.000001131 0.000003526 0.000004013 10 6 -0.000139398 -0.000114658 0.000031083 11 6 0.000137748 0.000230570 -0.000059063 12 6 0.000135528 -0.000234648 0.000073875 13 6 -0.000136565 0.000123537 -0.000043152 14 6 -0.000002441 -0.000005230 0.000006558 15 6 0.000000171 -0.000003692 0.000010481 16 6 0.000000254 0.000002797 -0.000008908 17 6 -0.000003505 -0.000006039 0.000000039 18 6 0.000003887 -0.000002465 0.000007837 19 6 0.000002835 0.000003841 -0.000013609 20 1 0.000000895 -0.000000939 0.000000666 21 1 0.000001051 -0.000000933 -0.000000075 22 1 -0.000000351 -0.000000734 0.000000619 23 1 0.000000463 -0.000002023 0.000001518 24 1 -0.000003099 0.000001785 0.000008109 25 1 -0.000000850 0.000001909 0.000000673 26 1 0.000004146 -0.000003219 -0.000009028 27 1 0.000001425 0.000000512 -0.000007568 28 1 0.000000005 -0.000001417 0.000002120 29 1 -0.000000628 0.000001140 -0.000001376 30 1 -0.000000550 0.000001560 0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234648 RMS 0.000050047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196379 RMS 0.000023913 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.85D-08 DEPred=-3.65D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.47D-03 DXMaxT set to 6.20D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00036 0.00107 0.00738 0.01793 0.01891 Eigenvalues --- 0.02007 0.02027 0.02060 0.02068 0.02103 Eigenvalues --- 0.02111 0.02121 0.02139 0.02146 0.02170 Eigenvalues --- 0.02187 0.02282 0.02316 0.02386 0.02465 Eigenvalues --- 0.02545 0.02613 0.02728 0.02795 0.02858 Eigenvalues --- 0.03085 0.13155 0.13592 0.14069 0.14757 Eigenvalues --- 0.15346 0.15624 0.15906 0.15937 0.15988 Eigenvalues --- 0.16000 0.16008 0.16044 0.16063 0.16118 Eigenvalues --- 0.17364 0.20290 0.20958 0.21603 0.21912 Eigenvalues --- 0.22087 0.22263 0.22526 0.23093 0.23849 Eigenvalues --- 0.25274 0.27169 0.34702 0.34810 0.35015 Eigenvalues --- 0.35053 0.35085 0.35092 0.35151 0.35173 Eigenvalues --- 0.35183 0.35197 0.35215 0.35253 0.35361 Eigenvalues --- 0.35393 0.36278 0.37224 0.39013 0.40791 Eigenvalues --- 0.41365 0.41986 0.42346 0.44065 0.45200 Eigenvalues --- 0.45347 0.45849 0.46649 0.46950 0.47258 Eigenvalues --- 0.47951 0.56689 0.581811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.35620589D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.13306 -1.99980 -0.19813 0.06486 Iteration 1 RMS(Cart)= 0.00474801 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00000 0.00003 -0.00001 0.00002 2.63453 R2 2.63588 0.00000 -0.00005 0.00003 -0.00002 2.63586 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65686 0.00000 -0.00004 0.00002 -0.00002 2.65684 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66010 -0.00001 0.00002 -0.00001 0.00001 2.66011 R7 2.78062 0.00000 -0.00006 0.00004 -0.00002 2.78060 R8 2.62970 0.00001 -0.00004 0.00003 -0.00002 2.62968 R9 2.05263 0.00000 0.00001 0.00000 0.00001 2.05264 R10 2.64260 0.00000 0.00006 -0.00003 0.00003 2.64263 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53749 -0.00001 -0.00002 0.00002 0.00000 2.53750 R14 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R15 2.80476 0.00001 -0.00004 0.00002 -0.00001 2.80475 R16 2.06290 0.00000 0.00003 -0.00001 0.00002 2.06292 R17 2.53756 0.00000 -0.00004 0.00003 -0.00001 2.53755 R18 2.06288 0.00000 0.00001 0.00000 0.00000 2.06288 R19 2.78061 0.00001 -0.00001 0.00001 0.00001 2.78062 R20 2.06032 0.00000 -0.00001 0.00001 -0.00001 2.06031 R21 2.65996 0.00001 -0.00006 0.00003 -0.00002 2.65994 R22 2.65684 -0.00001 0.00008 -0.00004 0.00004 2.65688 R23 2.62977 -0.00001 0.00004 -0.00002 0.00002 2.62979 R24 2.05274 0.00000 0.00001 -0.00001 -0.00001 2.05274 R25 2.64241 0.00000 -0.00003 0.00001 -0.00002 2.64239 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63599 -0.00001 0.00004 -0.00002 0.00002 2.63601 R28 2.05338 0.00000 -0.00001 0.00000 0.00000 2.05338 R29 2.63454 0.00001 -0.00008 0.00005 -0.00003 2.63451 R30 2.05392 0.00000 0.00000 -0.00001 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09530 0.00000 0.00002 -0.00002 0.00000 2.09530 A2 2.09017 0.00000 -0.00006 0.00001 -0.00005 2.09012 A3 2.09772 0.00000 0.00004 0.00000 0.00004 2.09776 A4 2.11741 0.00000 0.00001 -0.00002 -0.00001 2.11740 A5 2.08867 0.00000 -0.00003 0.00000 -0.00003 2.08864 A6 2.07711 0.00000 0.00001 0.00002 0.00003 2.07714 A7 2.05689 0.00001 -0.00003 0.00004 0.00001 2.05690 A8 2.07052 0.00001 -0.00002 0.00007 0.00005 2.07056 A9 2.15577 -0.00002 0.00005 -0.00010 -0.00006 2.15572 A10 2.11032 0.00000 0.00001 -0.00002 -0.00001 2.11031 A11 2.09250 0.00000 -0.00003 -0.00002 -0.00005 2.09245 A12 2.08037 0.00001 0.00001 0.00004 0.00005 2.08042 A13 2.10227 0.00000 0.00001 -0.00001 0.00000 2.10227 A14 2.08700 0.00000 0.00002 -0.00002 0.00000 2.08700 A15 2.09392 0.00000 -0.00003 0.00003 -0.00001 2.09391 A16 2.08418 0.00000 -0.00004 0.00003 0.00000 2.08418 A17 2.10051 0.00000 0.00005 -0.00002 0.00003 2.10054 A18 2.09849 0.00000 -0.00002 -0.00001 -0.00002 2.09847 A19 2.22773 -0.00002 0.00000 -0.00012 -0.00012 2.22761 A20 2.00176 0.00001 -0.00001 0.00008 0.00007 2.00183 A21 2.05367 0.00001 0.00000 0.00004 0.00004 2.05371 A22 2.16292 0.00000 0.00003 -0.00004 -0.00001 2.16291 A23 2.09088 0.00000 -0.00008 -0.00002 -0.00010 2.09078 A24 2.02917 0.00001 0.00005 0.00006 0.00012 2.02928 A25 2.16286 -0.00001 0.00010 -0.00011 0.00000 2.16286 A26 2.02980 0.00000 -0.00006 0.00000 -0.00006 2.02975 A27 2.09032 0.00002 -0.00005 0.00011 0.00006 2.09038 A28 2.22674 0.00003 0.00000 0.00011 0.00011 2.22685 A29 2.05414 -0.00002 -0.00001 -0.00005 -0.00006 2.05408 A30 2.00226 -0.00002 0.00001 -0.00007 -0.00005 2.00221 A31 2.15539 0.00003 0.00010 0.00003 0.00013 2.15552 A32 2.07118 -0.00002 -0.00007 -0.00003 -0.00010 2.07107 A33 2.05662 -0.00001 -0.00003 0.00000 -0.00003 2.05659 A34 2.11054 0.00000 -0.00001 0.00001 0.00000 2.11054 A35 2.09283 0.00001 0.00008 -0.00001 0.00008 2.09291 A36 2.07980 -0.00001 -0.00007 0.00000 -0.00007 2.07973 A37 2.10237 0.00000 0.00003 0.00000 0.00003 2.10240 A38 2.08674 0.00000 -0.00005 0.00002 -0.00003 2.08671 A39 2.09407 0.00000 0.00002 -0.00002 0.00000 2.09407 A40 2.08388 0.00000 -0.00002 0.00000 -0.00002 2.08386 A41 2.09869 0.00000 0.00004 -0.00002 0.00002 2.09871 A42 2.10061 0.00000 -0.00002 0.00003 0.00000 2.10061 A43 2.09548 0.00000 -0.00002 0.00001 -0.00001 2.09547 A44 2.09779 0.00000 -0.00001 0.00000 0.00000 2.09778 A45 2.08992 0.00000 0.00003 -0.00001 0.00002 2.08993 A46 2.11747 0.00000 0.00004 0.00000 0.00004 2.11751 A47 2.07718 0.00000 -0.00007 0.00003 -0.00005 2.07714 A48 2.08853 0.00000 0.00003 -0.00002 0.00001 2.08854 D1 -0.00034 0.00000 -0.00023 -0.00006 -0.00029 -0.00062 D2 -3.14065 0.00000 0.00004 -0.00008 -0.00004 -3.14069 D3 3.14121 0.00000 -0.00020 0.00002 -0.00018 3.14103 D4 0.00089 0.00000 0.00007 0.00000 0.00007 0.00096 D5 -0.00054 0.00000 -0.00019 0.00002 -0.00017 -0.00071 D6 -3.14144 0.00000 0.00014 0.00005 0.00019 -3.14125 D7 3.14110 0.00000 -0.00022 -0.00005 -0.00027 3.14083 D8 0.00020 0.00000 0.00011 -0.00002 0.00009 0.00028 D9 0.00130 0.00000 0.00058 0.00013 0.00071 0.00201 D10 -3.13955 0.00000 0.00042 0.00004 0.00046 -3.13909 D11 -3.14157 0.00000 0.00031 0.00015 0.00046 -3.14110 D12 0.00077 0.00000 0.00015 0.00006 0.00021 0.00098 D13 -0.00141 0.00000 -0.00053 -0.00016 -0.00070 -0.00211 D14 3.13888 0.00000 -0.00099 -0.00039 -0.00138 3.13749 D15 3.13940 0.00000 -0.00036 -0.00007 -0.00043 3.13897 D16 -0.00350 0.00000 -0.00082 -0.00030 -0.00112 -0.00462 D17 3.11558 0.00000 -0.00718 -0.00206 -0.00924 3.10634 D18 -0.01827 0.00000 -0.00654 -0.00182 -0.00835 -0.02662 D19 -0.02522 0.00000 -0.00736 -0.00215 -0.00951 -0.03472 D20 3.12412 0.00000 -0.00671 -0.00191 -0.00862 3.11550 D21 0.00057 0.00000 0.00013 0.00013 0.00026 0.00084 D22 3.14145 0.00000 -0.00004 -0.00006 -0.00011 3.14135 D23 -3.13972 0.00000 0.00059 0.00035 0.00094 -3.13878 D24 0.00116 0.00000 0.00042 0.00016 0.00057 0.00173 D25 0.00043 0.00000 0.00024 -0.00006 0.00018 0.00061 D26 3.14133 0.00000 -0.00009 -0.00009 -0.00018 3.14115 D27 -3.14045 0.00000 0.00041 0.00014 0.00055 -3.13990 D28 0.00045 0.00000 0.00008 0.00011 0.00019 0.00064 D29 3.12934 0.00005 -0.00013 0.00006 -0.00006 3.12928 D30 0.01093 -0.00005 -0.00028 -0.00012 -0.00040 0.01054 D31 -0.02019 0.00005 -0.00079 -0.00018 -0.00097 -0.02117 D32 -3.13860 -0.00005 -0.00094 -0.00036 -0.00131 -3.13991 D33 1.69646 -0.00020 0.00000 0.00000 0.00000 1.69646 D34 -1.46666 -0.00010 -0.00013 0.00011 -0.00002 -1.46668 D35 -1.46756 -0.00010 0.00015 0.00017 0.00032 -1.46725 D36 1.65250 -0.00001 0.00001 0.00028 0.00030 1.65280 D37 3.12721 0.00005 0.00010 0.00015 0.00025 3.12746 D38 -0.02493 0.00005 0.00023 0.00020 0.00043 -0.02450 D39 0.00785 -0.00005 0.00024 0.00004 0.00027 0.00813 D40 3.13890 -0.00005 0.00037 0.00008 0.00045 3.13935 D41 -0.06535 0.00000 0.00181 0.00099 0.00279 -0.06256 D42 3.07733 0.00000 0.00174 0.00095 0.00270 3.08003 D43 3.08653 0.00000 0.00168 0.00094 0.00262 3.08915 D44 -0.05398 0.00000 0.00162 0.00091 0.00253 -0.05145 D45 3.13883 0.00000 0.00010 -0.00005 0.00006 3.13889 D46 -0.00732 0.00000 0.00013 0.00018 0.00031 -0.00701 D47 -0.00384 0.00000 0.00017 -0.00002 0.00015 -0.00369 D48 3.13319 0.00000 0.00019 0.00021 0.00040 3.13359 D49 -3.13870 0.00000 0.00001 -0.00010 -0.00009 -3.13879 D50 0.00076 0.00000 0.00001 -0.00001 0.00000 0.00076 D51 0.00392 0.00000 -0.00005 -0.00013 -0.00018 0.00374 D52 -3.13981 0.00000 -0.00005 -0.00004 -0.00009 -3.13990 D53 0.00141 0.00000 -0.00018 0.00015 -0.00004 0.00138 D54 3.14077 0.00000 -0.00002 0.00006 0.00004 3.14082 D55 -3.13565 0.00000 -0.00021 -0.00008 -0.00029 -3.13594 D56 0.00370 0.00000 -0.00004 -0.00017 -0.00021 0.00350 D57 0.00107 0.00000 0.00008 -0.00013 -0.00005 0.00103 D58 3.14064 0.00000 0.00009 -0.00002 0.00006 3.14070 D59 -3.13828 0.00000 -0.00009 -0.00004 -0.00013 -3.13841 D60 0.00129 0.00000 -0.00008 0.00006 -0.00002 0.00127 D61 -0.00101 0.00000 0.00004 -0.00002 0.00002 -0.00099 D62 3.14004 0.00000 -0.00004 0.00012 0.00007 3.14012 D63 -3.14058 0.00000 0.00003 -0.00012 -0.00009 -3.14067 D64 0.00047 0.00000 -0.00005 0.00001 -0.00003 0.00044 D65 -0.00154 0.00000 -0.00005 0.00015 0.00010 -0.00144 D66 -3.14099 0.00000 -0.00005 0.00006 0.00001 -3.14098 D67 3.14059 0.00000 0.00003 0.00001 0.00004 3.14063 D68 0.00114 0.00000 0.00003 -0.00008 -0.00005 0.00109 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.017911 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-7.631291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379997 0.866473 -0.143830 2 6 0 0.410908 1.040822 1.239014 3 6 0 1.260444 0.271927 2.053725 4 6 0 2.084897 -0.682357 1.428303 5 6 0 2.055333 -0.857901 0.048170 6 6 0 1.202714 -0.085125 -0.746459 7 1 0 1.182802 -0.224869 -1.823866 8 1 0 2.701475 -1.600994 -0.412118 9 1 0 2.756841 -1.291808 2.025727 10 6 0 1.242913 0.502866 3.506814 11 6 0 1.944759 -0.147491 4.448896 12 6 0 1.874197 0.165263 5.898062 13 6 0 1.104012 -0.502485 6.772179 14 6 0 0.984489 -0.273358 8.220747 15 6 0 1.750755 0.675789 8.923053 16 6 0 1.591338 0.850346 10.294452 17 6 0 0.663689 0.081231 11.003783 18 6 0 -0.102300 -0.866193 10.324491 19 6 0 0.058847 -1.039642 8.950622 20 1 0 -0.542264 -1.779903 8.427287 21 1 0 -0.826195 -1.472030 10.863254 22 1 0 0.542614 0.219801 12.074690 23 1 0 2.195337 1.589281 10.814769 24 1 0 2.481302 1.280953 8.393865 25 1 0 0.478683 -1.307200 6.384767 26 1 0 2.512050 0.978738 6.248853 27 1 0 2.631694 -0.945082 4.159636 28 1 0 0.568309 1.294324 3.834159 29 1 0 -0.233937 1.784126 1.702551 30 1 0 -0.287025 1.474499 -0.749398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394135 0.000000 3 C 2.440886 1.405939 0.000000 4 C 2.788757 2.409858 1.407670 0.000000 5 C 2.411862 2.779818 2.435284 1.391566 0.000000 6 C 1.394835 2.415951 2.823447 2.421678 1.398419 7 H 2.158250 3.402797 3.910057 3.405830 2.160222 8 H 3.398475 3.866798 3.415375 2.147373 1.086992 9 H 3.874860 3.400512 2.164545 1.086210 2.142690 10 C 3.768824 2.474782 1.471430 2.536513 3.804462 11 C 4.956787 3.750750 2.526072 3.070782 4.459069 12 C 6.263289 4.961305 3.894483 4.554294 5.941457 13 C 7.087273 5.786027 4.784140 5.436129 6.800267 14 C 8.463496 7.127458 6.197228 6.893146 8.263135 15 C 9.171898 7.808514 6.898636 7.624138 9.011577 16 C 10.508347 9.134038 8.267626 9.011181 10.398062 17 C 11.178836 9.815062 8.971958 9.710444 11.083506 18 C 10.621699 9.297633 8.459194 9.162957 10.500392 19 C 9.297605 7.995071 7.122586 7.798577 9.125384 20 H 9.017645 7.780507 6.934122 7.555948 8.820839 21 H 11.317217 10.023515 9.219721 9.905369 11.209210 22 H 12.236701 10.867534 10.046777 10.795280 12.169097 23 H 11.131434 9.756028 8.908723 9.658068 11.042099 24 H 8.802245 7.452254 6.534983 7.247812 8.625936 25 H 6.881655 5.656551 4.675758 5.247560 6.545239 26 H 6.739782 5.432968 4.434546 5.116581 6.483079 27 H 5.183792 4.172019 2.792185 2.797891 4.152583 28 H 4.005361 2.612243 2.166631 3.463445 4.601850 29 H 2.151308 1.087746 2.154818 3.396431 3.867562 30 H 1.086888 2.151504 3.420283 3.875619 3.400418 6 7 8 9 10 6 C 0.000000 7 H 1.086614 0.000000 8 H 2.157760 2.488598 0.000000 9 H 3.399472 4.293637 2.457997 0.000000 10 C 4.293912 5.380461 4.680989 2.776050 0.000000 11 C 5.248450 6.319344 5.129790 2.800123 1.342785 12 C 6.683057 7.762629 6.604727 4.230496 2.496110 13 C 7.530860 8.600888 7.441286 5.087601 3.419450 14 C 8.971836 10.046687 8.901517 6.523553 4.784398 15 C 9.714876 10.799538 9.655725 7.242704 5.442743 16 C 11.087284 12.172782 11.039571 8.620849 6.805452 17 C 11.763776 12.841798 11.717733 9.320516 7.531124 18 C 11.174931 12.232962 11.120965 8.787794 7.082700 19 C 9.810857 10.863550 9.744716 7.436190 5.780691 20 H 9.490777 10.510952 9.417480 7.218193 5.710424 21 H 11.866989 12.905599 11.815037 9.537951 7.892948 22 H 12.841751 13.920396 12.802200 10.400453 8.601107 23 H 11.723947 12.808258 11.682338 9.266241 7.449404 24 H 9.329870 10.409401 9.268194 6.873733 5.101205 25 H 7.271318 8.309565 7.157148 4.918483 3.484681 26 H 7.195871 8.269484 7.145589 4.801052 3.058749 27 H 5.181822 6.198411 4.619094 2.165514 2.109845 28 H 4.825703 5.890568 5.564542 3.840335 1.090252 29 H 3.399370 4.298701 4.954544 4.302390 2.660465 30 H 2.156793 2.490527 4.301575 4.961742 4.626026 11 12 13 14 15 11 C 0.000000 12 C 1.484209 0.000000 13 C 2.496101 1.342815 0.000000 14 C 3.894203 2.525635 1.471439 0.000000 15 C 4.553407 3.070252 2.536309 1.407579 0.000000 16 C 5.940633 4.458430 3.804477 2.435412 1.391625 17 C 6.682814 5.247931 4.294308 2.823817 2.421704 18 C 6.263354 4.956180 3.769137 2.440964 2.788468 19 C 4.961666 3.750388 2.475180 1.405959 2.409568 20 H 4.967660 4.002491 2.661091 2.154834 3.396196 21 H 7.111721 5.884384 4.626295 3.420268 3.875330 22 H 7.762322 6.318767 5.380844 3.910414 3.405928 23 H 6.603296 5.128837 4.680706 3.415338 2.147256 24 H 4.229789 2.800424 2.776228 2.164787 1.086261 25 H 2.691078 2.086262 1.090271 2.166908 3.463136 26 H 2.197740 1.091629 2.109612 2.790977 2.796908 27 H 1.091651 2.197451 3.058608 4.433634 5.108171 28 H 2.085988 2.690691 3.485321 4.676856 5.260951 29 H 4.002532 4.966614 5.720124 6.942958 7.569878 30 H 5.885063 7.111519 7.900479 9.226876 9.916995 16 17 18 19 20 16 C 0.000000 17 C 1.398292 0.000000 18 C 2.411601 1.394915 0.000000 19 C 2.779652 2.416126 1.394120 0.000000 20 H 3.867399 3.399482 2.151237 1.087750 0.000000 21 H 3.400211 2.156878 1.086889 2.151377 2.471707 22 H 2.160244 1.086601 2.158354 3.402944 4.298759 23 H 1.087000 2.157750 3.398361 3.866635 4.954385 24 H 2.142357 3.399224 3.874604 3.400504 4.302547 25 H 4.602027 4.826726 4.006677 2.613706 2.331881 26 H 4.151032 5.179896 5.181643 4.170326 4.656663 27 H 6.476254 7.195048 6.744359 5.438936 5.383658 28 H 6.555844 7.272153 6.873279 5.646693 5.637470 29 H 8.833139 9.498342 9.021051 7.784209 7.617049 30 H 11.219824 11.873598 11.320070 10.026510 9.740011 21 22 23 24 25 21 H 0.000000 22 H 2.490684 0.000000 23 H 4.301585 2.488848 0.000000 24 H 4.961486 4.293370 2.457157 0.000000 25 H 4.667625 5.891608 5.564299 3.839986 0.000000 26 H 6.200229 6.196372 4.617430 2.166415 3.062445 27 H 7.561293 8.268571 7.134718 4.786078 3.117337 28 H 7.681506 8.310331 7.173781 4.944759 3.644387 29 H 9.740215 10.518146 9.432489 7.238742 5.655728 30 H 11.992765 12.912002 11.828155 9.555121 7.695483 26 27 28 29 30 26 H 0.000000 27 H 2.842574 0.000000 28 H 3.115842 3.062422 0.000000 29 H 5.371960 4.658077 2.329647 0.000000 30 H 7.553550 6.202573 4.666160 2.471992 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3749387 0.1441978 0.1440389 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8921787752 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000523 -0.000434 -0.000107 Rot= 1.000000 0.000007 0.000025 -0.000077 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101437853 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008820 0.000011749 0.000009274 2 6 -0.000004265 0.000002422 -0.000007453 3 6 0.000005409 -0.000005010 -0.000019873 4 6 -0.000000029 0.000002882 0.000021511 5 6 -0.000009369 0.000006143 -0.000023403 6 6 0.000015448 -0.000011443 0.000009199 7 1 -0.000002120 0.000002794 -0.000001356 8 1 0.000000328 0.000001439 0.000000808 9 1 0.000000154 0.000004364 -0.000001653 10 6 -0.000144489 -0.000117949 0.000035587 11 6 0.000145378 0.000228787 -0.000066669 12 6 0.000145914 -0.000227392 0.000076820 13 6 -0.000135423 0.000124471 -0.000038852 14 6 -0.000015532 -0.000020555 0.000008197 15 6 0.000002099 0.000004618 0.000016374 16 6 0.000008360 0.000006757 -0.000011775 17 6 -0.000011401 -0.000015165 -0.000003730 18 6 0.000006295 0.000005544 0.000019996 19 6 0.000009434 0.000004656 -0.000029431 20 1 -0.000000536 -0.000001590 0.000003369 21 1 0.000000975 -0.000001726 -0.000000736 22 1 0.000000824 -0.000000817 0.000000989 23 1 -0.000001052 -0.000002117 0.000001483 24 1 -0.000002303 -0.000000014 0.000000255 25 1 -0.000002140 0.000000372 0.000000220 26 1 -0.000000718 -0.000001654 -0.000003724 27 1 -0.000002370 0.000002591 0.000002116 28 1 -0.000001137 -0.000002505 0.000003027 29 1 -0.000000070 -0.000000705 0.000001780 30 1 0.000001157 -0.000000947 -0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228787 RMS 0.000050978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196941 RMS 0.000023632 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.00D-08 DEPred=-7.63D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.90D-02 DXMaxT set to 6.20D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00032 0.00099 0.00765 0.01793 0.01892 Eigenvalues --- 0.02008 0.02027 0.02060 0.02069 0.02103 Eigenvalues --- 0.02112 0.02121 0.02140 0.02146 0.02170 Eigenvalues --- 0.02187 0.02282 0.02322 0.02386 0.02466 Eigenvalues --- 0.02545 0.02629 0.02726 0.02795 0.02860 Eigenvalues --- 0.03084 0.13175 0.13582 0.14111 0.14808 Eigenvalues --- 0.15306 0.15618 0.15895 0.15940 0.15987 Eigenvalues --- 0.16000 0.16008 0.16037 0.16060 0.16138 Eigenvalues --- 0.17558 0.19904 0.20971 0.21590 0.21891 Eigenvalues --- 0.22093 0.22234 0.22502 0.23082 0.23834 Eigenvalues --- 0.24537 0.26964 0.34683 0.34811 0.35014 Eigenvalues --- 0.35053 0.35083 0.35095 0.35150 0.35173 Eigenvalues --- 0.35184 0.35196 0.35212 0.35255 0.35322 Eigenvalues --- 0.35394 0.36116 0.37424 0.38977 0.40927 Eigenvalues --- 0.41364 0.41949 0.42426 0.43932 0.45230 Eigenvalues --- 0.45387 0.45866 0.46714 0.46771 0.47394 Eigenvalues --- 0.47949 0.56626 0.588191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.77525322D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46631 -1.33481 0.78694 0.07141 0.01014 Iteration 1 RMS(Cart)= 0.00072879 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.00001 0.00000 -0.00001 -0.00001 2.63452 R2 2.63586 0.00001 0.00001 0.00001 0.00002 2.63588 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65684 0.00000 0.00001 0.00000 0.00001 2.65685 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66011 -0.00001 -0.00001 -0.00001 -0.00002 2.66009 R7 2.78060 0.00001 0.00003 0.00002 0.00004 2.78064 R8 2.62968 0.00001 0.00001 0.00002 0.00003 2.62971 R9 2.05264 0.00000 0.00000 -0.00001 -0.00001 2.05263 R10 2.64263 -0.00001 -0.00001 -0.00002 -0.00003 2.64260 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53750 0.00000 0.00000 0.00000 0.00000 2.53749 R14 2.06028 0.00000 0.00000 0.00000 -0.00001 2.06027 R15 2.80475 0.00002 0.00003 0.00003 0.00006 2.80481 R16 2.06292 0.00000 0.00000 -0.00001 -0.00001 2.06291 R17 2.53755 0.00000 0.00000 -0.00001 0.00000 2.53755 R18 2.06288 0.00000 -0.00001 -0.00001 -0.00001 2.06287 R19 2.78062 0.00000 0.00001 -0.00001 0.00000 2.78062 R20 2.06031 0.00000 0.00000 0.00000 0.00000 2.06032 R21 2.65994 0.00001 0.00001 0.00001 0.00002 2.65996 R22 2.65688 -0.00001 -0.00001 -0.00002 -0.00003 2.65685 R23 2.62979 -0.00001 -0.00001 -0.00001 -0.00002 2.62977 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64239 0.00001 0.00000 0.00002 0.00002 2.64241 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63601 -0.00001 0.00000 -0.00002 -0.00002 2.63598 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63451 0.00001 0.00001 0.00002 0.00003 2.63454 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09530 0.00000 -0.00001 0.00000 -0.00001 2.09529 A2 2.09012 0.00000 0.00000 0.00003 0.00002 2.09014 A3 2.09776 0.00000 0.00001 -0.00003 -0.00002 2.09775 A4 2.11740 0.00000 0.00000 0.00000 -0.00001 2.11739 A5 2.08864 0.00000 -0.00001 0.00002 0.00001 2.08865 A6 2.07714 0.00000 0.00001 -0.00002 -0.00001 2.07714 A7 2.05690 0.00000 0.00001 0.00001 0.00002 2.05692 A8 2.07056 0.00000 0.00002 -0.00001 0.00001 2.07057 A9 2.15572 -0.00001 -0.00003 0.00000 -0.00003 2.15569 A10 2.11031 0.00000 -0.00001 0.00000 -0.00001 2.11030 A11 2.09245 0.00000 0.00000 0.00001 0.00001 2.09245 A12 2.08042 0.00000 0.00001 0.00000 0.00000 2.08043 A13 2.10227 0.00000 0.00000 -0.00001 0.00000 2.10227 A14 2.08700 0.00000 -0.00001 0.00000 -0.00001 2.08699 A15 2.09391 0.00000 0.00001 0.00000 0.00001 2.09393 A16 2.08418 0.00000 0.00001 0.00001 0.00001 2.08419 A17 2.10054 0.00000 0.00000 -0.00002 -0.00002 2.10052 A18 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A19 2.22761 0.00000 -0.00006 0.00004 -0.00002 2.22759 A20 2.00183 0.00000 0.00003 0.00000 0.00002 2.00186 A21 2.05371 0.00000 0.00003 -0.00004 -0.00001 2.05370 A22 2.16291 -0.00001 -0.00002 -0.00003 -0.00005 2.16285 A23 2.09078 0.00001 -0.00001 0.00004 0.00003 2.09081 A24 2.02928 0.00000 0.00003 -0.00001 0.00002 2.02931 A25 2.16286 -0.00002 -0.00009 -0.00002 -0.00011 2.16275 A26 2.02975 0.00000 -0.00001 0.00003 0.00002 2.02977 A27 2.09038 0.00001 0.00009 0.00000 0.00009 2.09047 A28 2.22685 0.00002 0.00009 0.00001 0.00010 2.22695 A29 2.05408 -0.00001 -0.00005 0.00000 -0.00005 2.05404 A30 2.00221 -0.00001 -0.00004 -0.00001 -0.00005 2.00216 A31 2.15552 0.00000 0.00003 -0.00003 0.00000 2.15553 A32 2.07107 0.00000 -0.00003 0.00002 -0.00001 2.07106 A33 2.05659 0.00000 0.00000 0.00001 0.00001 2.05659 A34 2.11054 0.00000 0.00000 0.00000 0.00001 2.11054 A35 2.09291 0.00000 0.00000 -0.00002 -0.00001 2.09290 A36 2.07973 0.00000 -0.00001 0.00001 0.00001 2.07974 A37 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10238 A38 2.08671 0.00000 0.00001 0.00001 0.00002 2.08673 A39 2.09407 0.00000 -0.00001 0.00000 -0.00001 2.09407 A40 2.08386 0.00000 0.00000 0.00001 0.00001 2.08387 A41 2.09871 0.00000 0.00000 -0.00001 -0.00001 2.09870 A42 2.10061 0.00000 0.00000 0.00001 0.00000 2.10061 A43 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A44 2.09778 0.00000 -0.00001 0.00001 0.00000 2.09778 A45 2.08993 0.00000 0.00001 -0.00001 0.00000 2.08993 A46 2.11751 0.00000 0.00000 -0.00001 -0.00001 2.11750 A47 2.07714 0.00000 0.00000 0.00003 0.00003 2.07716 A48 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 D1 -0.00062 0.00000 -0.00002 0.00000 -0.00002 -0.00064 D2 -3.14069 0.00000 -0.00002 0.00004 0.00002 -3.14067 D3 3.14103 0.00000 0.00000 -0.00002 -0.00002 3.14101 D4 0.00096 0.00000 0.00000 0.00003 0.00003 0.00098 D5 -0.00071 0.00000 0.00000 -0.00003 -0.00004 -0.00075 D6 -3.14125 0.00000 0.00002 -0.00001 0.00000 -3.14125 D7 3.14083 0.00000 -0.00002 -0.00002 -0.00004 3.14078 D8 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D9 0.00201 0.00000 0.00005 0.00005 0.00010 0.00210 D10 -3.13909 0.00000 0.00002 0.00005 0.00007 -3.13902 D11 -3.14110 0.00000 0.00005 0.00000 0.00005 -3.14105 D12 0.00098 0.00000 0.00003 0.00001 0.00003 0.00102 D13 -0.00211 0.00000 -0.00007 -0.00005 -0.00012 -0.00222 D14 3.13749 0.00000 -0.00014 -0.00010 -0.00024 3.13725 D15 3.13897 0.00000 -0.00004 -0.00005 -0.00009 3.13887 D16 -0.00462 0.00000 -0.00011 -0.00010 -0.00022 -0.00484 D17 3.10634 0.00000 -0.00087 -0.00051 -0.00138 3.10497 D18 -0.02662 0.00000 -0.00073 -0.00049 -0.00122 -0.02784 D19 -0.03472 0.00000 -0.00090 -0.00051 -0.00140 -0.03613 D20 3.11550 0.00000 -0.00076 -0.00048 -0.00125 3.11425 D21 0.00084 0.00000 0.00005 0.00001 0.00006 0.00090 D22 3.14135 0.00000 -0.00002 0.00003 0.00000 3.14135 D23 -3.13878 0.00000 0.00012 0.00006 0.00019 -3.13859 D24 0.00173 0.00000 0.00005 0.00008 0.00013 0.00186 D25 0.00061 0.00000 -0.00001 0.00003 0.00002 0.00062 D26 3.14115 0.00000 -0.00003 0.00001 -0.00002 3.14113 D27 -3.13990 0.00000 0.00006 0.00002 0.00008 -3.13983 D28 0.00064 0.00000 0.00004 0.00000 0.00004 0.00068 D29 3.12928 0.00005 -0.00006 0.00000 -0.00007 3.12921 D30 0.01054 -0.00005 0.00006 -0.00012 -0.00006 0.01047 D31 -0.02117 0.00005 -0.00020 -0.00003 -0.00023 -0.02139 D32 -3.13991 -0.00005 -0.00008 -0.00014 -0.00022 -3.14013 D33 1.69646 -0.00020 0.00000 0.00000 0.00000 1.69646 D34 -1.46668 -0.00010 -0.00017 0.00004 -0.00014 -1.46682 D35 -1.46725 -0.00010 -0.00012 0.00011 0.00000 -1.46725 D36 1.65280 0.00000 -0.00029 0.00015 -0.00014 1.65266 D37 3.12746 0.00005 -0.00004 0.00001 -0.00003 3.12744 D38 -0.02450 0.00005 0.00002 0.00006 0.00008 -0.02442 D39 0.00813 -0.00005 0.00014 -0.00003 0.00011 0.00824 D40 3.13935 -0.00005 0.00020 0.00003 0.00022 3.13957 D41 -0.06256 0.00000 0.00110 0.00042 0.00152 -0.06104 D42 3.08003 0.00000 0.00107 0.00040 0.00147 3.08150 D43 3.08915 0.00000 0.00105 0.00037 0.00141 3.09056 D44 -0.05145 0.00000 0.00101 0.00035 0.00136 -0.05009 D45 3.13889 0.00000 0.00002 0.00007 0.00009 3.13897 D46 -0.00701 0.00000 0.00016 0.00004 0.00021 -0.00681 D47 -0.00369 0.00000 0.00005 0.00008 0.00014 -0.00356 D48 3.13359 0.00000 0.00020 0.00006 0.00025 3.13385 D49 -3.13879 0.00000 -0.00008 -0.00002 -0.00010 -3.13889 D50 0.00076 0.00000 -0.00002 -0.00002 -0.00003 0.00073 D51 0.00374 0.00000 -0.00011 -0.00004 -0.00014 0.00359 D52 -3.13990 0.00000 -0.00005 -0.00003 -0.00008 -3.13997 D53 0.00138 0.00000 0.00003 -0.00008 -0.00005 0.00133 D54 3.14082 0.00000 0.00003 -0.00002 0.00001 3.14082 D55 -3.13594 0.00000 -0.00011 -0.00005 -0.00016 -3.13611 D56 0.00350 0.00000 -0.00012 0.00001 -0.00011 0.00339 D57 0.00103 0.00000 -0.00006 0.00002 -0.00004 0.00099 D58 3.14070 0.00000 0.00001 0.00002 0.00003 3.14073 D59 -3.13841 0.00000 -0.00006 -0.00004 -0.00009 -3.13850 D60 0.00127 0.00000 0.00001 -0.00004 -0.00003 0.00124 D61 -0.00099 0.00000 0.00001 0.00002 0.00003 -0.00096 D62 3.14012 0.00000 0.00006 -0.00001 0.00005 3.14017 D63 -3.14067 0.00000 -0.00006 0.00003 -0.00003 -3.14070 D64 0.00044 0.00000 -0.00001 -0.00001 -0.00001 0.00043 D65 -0.00144 0.00000 0.00008 -0.00002 0.00006 -0.00138 D66 -3.14098 0.00000 0.00002 -0.00002 0.00000 -3.14099 D67 3.14063 0.00000 0.00002 0.00002 0.00004 3.14067 D68 0.00109 0.00000 -0.00004 0.00001 -0.00003 0.00107 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002922 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-7.945466D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379691 0.866337 -0.143616 2 6 0 0.410933 1.040759 1.239205 3 6 0 1.260824 0.272047 2.053727 4 6 0 2.085367 -0.682034 1.428141 5 6 0 2.055454 -0.857670 0.048010 6 6 0 1.202447 -0.085139 -0.746411 7 1 0 1.182270 -0.224929 -1.823809 8 1 0 2.701677 -1.600611 -0.412411 9 1 0 2.757738 -1.291173 2.025396 10 6 0 1.243580 0.502973 3.506843 11 6 0 1.944709 -0.148224 4.448877 12 6 0 1.874556 0.164672 5.898066 13 6 0 1.103556 -0.502216 6.772118 14 6 0 0.984165 -0.273147 8.220707 15 6 0 1.750227 0.676248 8.922925 16 6 0 1.591029 0.850665 10.294355 17 6 0 0.663757 0.081190 11.003811 18 6 0 -0.102085 -0.866395 10.324604 19 6 0 0.058843 -1.039699 8.950673 20 1 0 -0.542162 -1.780101 8.427420 21 1 0 -0.825711 -1.472467 10.863461 22 1 0 0.542832 0.219668 12.074748 23 1 0 2.194845 1.589791 10.814610 24 1 0 2.480362 1.281787 8.393598 25 1 0 0.477381 -1.306227 6.384607 26 1 0 2.513471 0.977310 6.248851 27 1 0 2.630681 -0.946629 4.159604 28 1 0 0.569782 1.295084 3.834259 29 1 0 -0.233946 1.783939 1.702891 30 1 0 -0.287598 1.474191 -0.749059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394129 0.000000 3 C 2.440879 1.405944 0.000000 4 C 2.788764 2.409864 1.407658 0.000000 5 C 2.411867 2.779825 2.435281 1.391583 0.000000 6 C 1.394845 2.415950 2.823431 2.421675 1.398403 7 H 2.158249 3.402790 3.910043 3.405834 2.160213 8 H 3.398484 3.866804 3.415367 2.147382 1.086992 9 H 3.874864 3.400514 2.164535 1.086207 2.142704 10 C 3.768845 2.474812 1.471452 2.536504 3.804473 11 C 4.956774 3.750752 2.526078 3.070763 4.459058 12 C 6.263296 4.961321 3.894501 4.554293 5.941469 13 C 7.086910 5.785639 4.784081 5.436394 6.800447 14 C 8.463197 7.127152 6.197211 6.893387 8.263310 15 C 9.171515 7.808081 6.898462 7.624241 9.011669 16 C 10.508037 9.133701 8.267514 9.011287 10.398158 17 C 11.178653 9.814898 8.972008 9.710662 11.083675 18 C 10.621586 9.297574 8.459372 9.163296 10.500639 19 C 9.297420 7.994936 7.122732 7.798924 9.125623 20 H 9.017544 7.780493 6.934409 7.556426 8.821167 21 H 11.317188 10.023567 9.219999 9.905778 11.209508 22 H 12.236552 10.867408 10.046846 10.795495 12.169268 23 H 11.131078 9.755622 8.908531 9.658105 11.042154 24 H 8.801673 7.451574 6.534586 7.247773 8.625929 25 H 6.880936 5.655786 4.675603 5.248028 6.545531 26 H 6.740101 5.433345 4.434590 5.116243 6.482850 27 H 5.183773 4.172016 2.792203 2.797904 4.152589 28 H 4.005427 2.612320 2.166665 3.463438 4.601874 29 H 2.151310 1.087746 2.154819 3.396429 3.867568 30 H 1.086887 2.151513 3.420288 3.875625 3.400410 6 7 8 9 10 6 C 0.000000 7 H 1.086616 0.000000 8 H 2.157754 2.488602 0.000000 9 H 3.399465 4.293641 2.458006 0.000000 10 C 4.293919 5.380469 4.680989 2.776026 0.000000 11 C 5.248423 6.319318 5.129770 2.800109 1.342783 12 C 6.683054 7.762629 6.604731 4.230493 2.496102 13 C 7.530738 8.600758 7.441633 5.088236 3.419361 14 C 8.971744 10.046584 8.901838 6.524095 4.784367 15 C 9.714723 10.799398 9.655974 7.243048 5.442487 16 C 11.087166 12.172670 11.039797 8.621158 6.805287 17 C 11.763740 12.841744 11.718007 9.320948 7.531177 18 C 11.174951 12.232946 11.121314 8.788394 7.082926 19 C 9.810833 10.863489 9.745077 7.436850 5.780893 20 H 9.490823 10.510942 9.417925 7.219023 5.710812 21 H 11.867065 12.905625 11.815421 9.538625 7.893299 22 H 12.841733 13.920360 12.802466 10.400861 8.601180 23 H 11.723799 12.808129 11.682531 9.266450 7.449130 24 H 9.329594 10.409161 9.268386 6.873941 5.100642 25 H 7.271052 8.309282 7.157766 4.919653 3.484508 26 H 7.195920 8.269541 7.145173 4.800339 3.058794 27 H 5.181795 6.198385 4.619096 2.165571 2.109856 28 H 4.825745 5.890612 5.564550 3.840295 1.090249 29 H 3.399376 4.298701 4.954549 4.302383 2.660489 30 H 2.156791 2.490503 4.301569 4.961745 4.626065 11 12 13 14 15 11 C 0.000000 12 C 1.484242 0.000000 13 C 2.496057 1.342813 0.000000 14 C 3.894220 2.525696 1.471440 0.000000 15 C 4.553536 3.070332 2.536323 1.407591 0.000000 16 C 5.940748 4.458512 3.804481 2.435417 1.391613 17 C 6.682861 5.248013 4.294300 2.823807 2.421693 18 C 6.263330 4.956253 3.769131 2.440956 2.788460 19 C 4.961591 3.750431 2.475160 1.405942 2.409569 20 H 4.967530 4.002537 2.661090 2.154835 3.396208 21 H 7.111663 5.884456 4.626289 3.420259 3.875322 22 H 7.762378 6.318853 5.380837 3.910406 3.405914 23 H 6.603471 5.128933 4.680721 3.415351 2.147258 24 H 4.229974 2.800469 2.776231 2.164790 1.086261 25 H 2.690925 2.086232 1.090272 2.166874 3.463149 26 H 2.197776 1.091624 2.109660 2.791171 2.797115 27 H 1.091644 2.197491 3.058569 4.433638 5.108636 28 H 2.085981 2.690645 3.485143 4.676750 5.260317 29 H 4.002528 4.966619 5.719483 6.942429 7.569202 30 H 5.885063 7.111542 7.899975 9.226444 9.916488 16 17 18 19 20 16 C 0.000000 17 C 1.398304 0.000000 18 C 2.411606 1.394903 0.000000 19 C 2.779667 2.416131 1.394137 0.000000 20 H 3.867413 3.399476 2.151240 1.087749 0.000000 21 H 3.400214 2.156864 1.086888 2.151391 2.471707 22 H 2.160248 1.086602 2.158346 3.402953 4.298754 23 H 1.086999 2.157755 3.398359 3.866650 4.954398 24 H 2.142349 3.399221 3.874597 3.400498 4.302552 25 H 4.602013 4.826666 4.006595 2.613600 2.331760 26 H 4.151270 5.180166 5.181905 4.170535 4.656863 27 H 6.476598 7.195025 6.744010 5.438507 5.382923 28 H 6.555402 7.272197 6.873716 5.647120 5.638290 29 H 8.832598 9.498018 9.020842 7.783894 7.616868 30 H 11.219404 11.873310 11.319840 10.026189 9.739763 21 22 23 24 25 21 H 0.000000 22 H 2.490672 0.000000 23 H 4.301578 2.488841 0.000000 24 H 4.961478 4.293365 2.457171 0.000000 25 H 4.667528 5.891548 5.564308 3.840025 0.000000 26 H 6.200498 6.196653 4.617664 2.166505 3.062455 27 H 7.560745 8.268547 7.135299 4.786976 3.117155 28 H 7.682215 8.310409 7.173074 4.943487 3.644124 29 H 9.740145 10.517877 9.431869 7.237761 5.654519 30 H 11.992622 12.911757 11.827694 9.554413 7.694486 26 27 28 29 30 26 H 0.000000 27 H 2.842575 0.000000 28 H 3.115953 3.062422 0.000000 29 H 5.372588 4.658061 2.329740 0.000000 30 H 7.554047 6.202556 4.666260 2.472020 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3748577 0.1441985 0.1440396 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8916620906 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000118 -0.000112 -0.000024 Rot= 1.000000 0.000002 0.000006 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101437865 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004266 0.000005484 0.000005775 2 6 -0.000002986 0.000002112 -0.000004253 3 6 0.000001619 -0.000000791 -0.000004507 4 6 0.000000530 0.000001499 0.000006789 5 6 -0.000002913 0.000003003 -0.000007714 6 6 0.000005848 -0.000003653 0.000002874 7 1 -0.000001153 0.000002558 -0.000000381 8 1 0.000000442 0.000001817 -0.000000110 9 1 0.000000058 0.000002169 -0.000000399 10 6 -0.000145147 -0.000124718 0.000020964 11 6 0.000145262 0.000249102 -0.000049999 12 6 0.000146712 -0.000245881 0.000060549 13 6 -0.000142750 0.000123173 -0.000033409 14 6 -0.000006002 -0.000007433 0.000000887 15 6 0.000002174 0.000001083 0.000006969 16 6 0.000002468 0.000002053 -0.000005146 17 6 -0.000005347 -0.000007936 -0.000000700 18 6 0.000003626 0.000001898 0.000008936 19 6 0.000004537 0.000001302 -0.000010804 20 1 0.000000016 -0.000001616 0.000001310 21 1 0.000000394 -0.000002335 -0.000001077 22 1 0.000000676 -0.000001464 0.000000340 23 1 -0.000000531 -0.000001456 0.000000508 24 1 -0.000001183 -0.000000248 0.000000534 25 1 -0.000000315 -0.000000591 -0.000000181 26 1 -0.000000786 -0.000000088 -0.000001035 27 1 0.000000032 0.000000889 0.000001205 28 1 -0.000000756 -0.000000023 0.000001611 29 1 -0.000000389 -0.000000060 0.000001444 30 1 0.000000131 0.000000150 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249102 RMS 0.000052271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199949 RMS 0.000023566 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.29D-08 DEPred=-7.95D-09 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.99D-03 DXMaxT set to 6.20D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00034 0.00096 0.00792 0.01793 0.01889 Eigenvalues --- 0.02008 0.02027 0.02059 0.02066 0.02103 Eigenvalues --- 0.02112 0.02121 0.02140 0.02147 0.02169 Eigenvalues --- 0.02186 0.02281 0.02323 0.02386 0.02473 Eigenvalues --- 0.02547 0.02619 0.02720 0.02797 0.02862 Eigenvalues --- 0.03073 0.13099 0.13590 0.14088 0.14503 Eigenvalues --- 0.15330 0.15404 0.15634 0.15915 0.15981 Eigenvalues --- 0.15996 0.16003 0.16015 0.16064 0.16081 Eigenvalues --- 0.16629 0.19095 0.20454 0.21562 0.21900 Eigenvalues --- 0.22085 0.22097 0.22383 0.22921 0.23151 Eigenvalues --- 0.24342 0.27059 0.34559 0.34803 0.35011 Eigenvalues --- 0.35044 0.35081 0.35096 0.35150 0.35171 Eigenvalues --- 0.35183 0.35195 0.35209 0.35252 0.35329 Eigenvalues --- 0.35393 0.36359 0.36697 0.38187 0.39186 Eigenvalues --- 0.41360 0.41743 0.42208 0.42627 0.44631 Eigenvalues --- 0.45306 0.45528 0.46328 0.46722 0.47067 Eigenvalues --- 0.47933 0.56598 0.584321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.23859756D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22142 -0.19930 -0.09866 0.05660 0.01994 Iteration 1 RMS(Cart)= 0.00015038 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00000 0.00000 -0.00001 -0.00001 2.63451 R2 2.63588 0.00000 0.00001 0.00001 0.00001 2.63589 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65685 0.00000 0.00000 0.00000 0.00001 2.65685 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66009 0.00000 -0.00001 0.00000 -0.00001 2.66008 R7 2.78064 0.00000 0.00001 -0.00001 0.00001 2.78065 R8 2.62971 0.00000 0.00001 0.00000 0.00001 2.62972 R9 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R10 2.64260 0.00000 -0.00001 0.00000 -0.00001 2.64259 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.53749 0.00000 0.00000 0.00000 0.00000 2.53749 R14 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R15 2.80481 0.00000 0.00002 -0.00001 0.00001 2.80482 R16 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R17 2.53755 0.00000 0.00000 0.00000 0.00000 2.53755 R18 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R19 2.78062 0.00000 0.00000 0.00000 0.00000 2.78062 R20 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R21 2.65996 0.00000 0.00001 0.00001 0.00001 2.65998 R22 2.65685 0.00000 -0.00001 -0.00001 -0.00002 2.65683 R23 2.62977 0.00000 -0.00001 -0.00001 -0.00001 2.62975 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64241 0.00000 0.00001 0.00001 0.00001 2.64242 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63598 -0.00001 -0.00001 -0.00001 -0.00002 2.63597 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63454 0.00001 0.00001 0.00001 0.00002 2.63455 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A2 2.09014 0.00000 0.00001 0.00001 0.00002 2.09016 A3 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09773 A4 2.11739 0.00000 0.00000 -0.00001 -0.00001 2.11739 A5 2.08865 0.00000 0.00000 0.00001 0.00001 2.08866 A6 2.07714 0.00000 0.00000 0.00000 -0.00001 2.07713 A7 2.05692 0.00000 0.00000 0.00001 0.00001 2.05693 A8 2.07057 0.00000 0.00000 0.00000 0.00000 2.07058 A9 2.15569 0.00000 -0.00001 -0.00001 -0.00001 2.15568 A10 2.11030 0.00000 0.00000 0.00000 -0.00001 2.11030 A11 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A12 2.08043 0.00000 0.00000 0.00001 0.00001 2.08043 A13 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A14 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A15 2.09393 0.00000 0.00000 0.00000 0.00001 2.09393 A16 2.08419 0.00000 0.00000 0.00001 0.00001 2.08420 A17 2.10052 0.00000 -0.00001 -0.00001 -0.00002 2.10051 A18 2.09848 0.00000 0.00000 0.00000 0.00001 2.09848 A19 2.22759 0.00000 0.00000 0.00000 0.00000 2.22759 A20 2.00186 0.00000 0.00000 0.00001 0.00001 2.00187 A21 2.05370 0.00000 0.00000 -0.00001 -0.00001 2.05370 A22 2.16285 0.00000 -0.00002 0.00000 -0.00002 2.16284 A23 2.09081 0.00000 0.00001 0.00001 0.00002 2.09083 A24 2.02931 0.00000 0.00001 0.00000 0.00000 2.02931 A25 2.16275 0.00000 -0.00003 0.00000 -0.00003 2.16272 A26 2.02977 0.00000 0.00000 0.00000 0.00001 2.02977 A27 2.09047 0.00000 0.00003 -0.00001 0.00002 2.09050 A28 2.22695 0.00001 0.00003 0.00000 0.00003 2.22698 A29 2.05404 0.00000 -0.00001 0.00000 -0.00002 2.05402 A30 2.00216 0.00000 -0.00002 0.00000 -0.00002 2.00214 A31 2.15553 0.00000 0.00000 0.00000 0.00000 2.15553 A32 2.07106 0.00000 0.00000 0.00000 0.00000 2.07107 A33 2.05659 0.00000 0.00000 -0.00001 0.00000 2.05659 A34 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A35 2.09290 0.00000 0.00000 0.00000 -0.00001 2.09289 A36 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A37 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A38 2.08673 0.00000 0.00001 0.00000 0.00001 2.08674 A39 2.09407 0.00000 0.00000 0.00000 0.00000 2.09406 A40 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A41 2.09870 0.00000 0.00000 0.00000 -0.00001 2.09869 A42 2.10061 0.00000 0.00000 0.00001 0.00001 2.10062 A43 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A44 2.09778 0.00000 0.00000 0.00001 0.00001 2.09779 A45 2.08993 0.00000 0.00000 -0.00001 -0.00001 2.08992 A46 2.11750 0.00000 0.00000 0.00000 0.00000 2.11750 A47 2.07716 0.00000 0.00001 0.00001 0.00002 2.07718 A48 2.08852 0.00000 0.00000 -0.00001 -0.00002 2.08851 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00065 D2 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14066 D3 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D4 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D5 -0.00075 0.00000 -0.00001 0.00000 -0.00001 -0.00076 D6 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D7 3.14078 0.00000 -0.00001 -0.00001 -0.00001 3.14077 D8 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D9 0.00210 0.00000 0.00001 0.00000 0.00002 0.00212 D10 -3.13902 0.00000 0.00001 0.00001 0.00002 -3.13900 D11 -3.14105 0.00000 0.00001 0.00000 0.00001 -3.14104 D12 0.00102 0.00000 0.00001 0.00000 0.00001 0.00103 D13 -0.00222 0.00000 -0.00002 0.00000 -0.00002 -0.00225 D14 3.13725 0.00000 -0.00004 -0.00001 -0.00005 3.13720 D15 3.13887 0.00000 -0.00002 -0.00001 -0.00002 3.13885 D16 -0.00484 0.00000 -0.00004 -0.00001 -0.00005 -0.00489 D17 3.10497 0.00000 -0.00022 -0.00009 -0.00030 3.10466 D18 -0.02784 0.00000 -0.00019 -0.00008 -0.00027 -0.02811 D19 -0.03613 0.00000 -0.00022 -0.00008 -0.00030 -0.03643 D20 3.11425 0.00000 -0.00019 -0.00008 -0.00027 3.11399 D21 0.00090 0.00000 0.00001 0.00000 0.00002 0.00091 D22 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D23 -3.13859 0.00000 0.00004 0.00001 0.00004 -3.13855 D24 0.00186 0.00000 0.00002 0.00000 0.00003 0.00189 D25 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D26 3.14113 0.00000 0.00000 0.00000 -0.00001 3.14112 D27 -3.13983 0.00000 0.00001 0.00000 0.00001 -3.13981 D28 0.00068 0.00000 0.00001 0.00000 0.00001 0.00068 D29 3.12921 0.00005 -0.00002 0.00002 0.00000 3.12921 D30 0.01047 -0.00005 0.00000 -0.00001 -0.00002 0.01046 D31 -0.02139 0.00005 -0.00005 0.00001 -0.00004 -0.02143 D32 -3.14013 -0.00005 -0.00003 -0.00002 -0.00005 -3.14019 D33 1.69646 -0.00020 0.00000 0.00000 0.00000 1.69646 D34 -1.46682 -0.00010 -0.00004 0.00004 0.00000 -1.46682 D35 -1.46725 -0.00010 -0.00002 0.00003 0.00001 -1.46724 D36 1.65266 0.00000 -0.00006 0.00007 0.00001 1.65267 D37 3.12744 0.00005 -0.00001 0.00003 0.00002 3.12746 D38 -0.02442 0.00005 0.00001 0.00002 0.00003 -0.02439 D39 0.00824 -0.00005 0.00003 -0.00001 0.00002 0.00826 D40 3.13957 -0.00005 0.00005 -0.00002 0.00003 3.13960 D41 -0.06104 0.00000 0.00032 -0.00006 0.00026 -0.06078 D42 3.08150 0.00000 0.00031 -0.00007 0.00024 3.08174 D43 3.09056 0.00000 0.00030 -0.00005 0.00025 3.09081 D44 -0.05009 0.00000 0.00029 -0.00005 0.00024 -0.04985 D45 3.13897 0.00000 0.00002 -0.00002 0.00000 3.13897 D46 -0.00681 0.00000 0.00005 0.00000 0.00004 -0.00676 D47 -0.00356 0.00000 0.00003 -0.00001 0.00001 -0.00354 D48 3.13385 0.00000 0.00006 0.00000 0.00006 3.13390 D49 -3.13889 0.00000 -0.00002 0.00001 -0.00002 -3.13891 D50 0.00073 0.00000 -0.00001 0.00000 0.00000 0.00072 D51 0.00359 0.00000 -0.00003 0.00001 -0.00003 0.00356 D52 -3.13997 0.00000 -0.00002 0.00000 -0.00002 -3.13999 D53 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D54 3.14082 0.00000 0.00000 0.00001 0.00001 3.14083 D55 -3.13611 0.00000 -0.00003 0.00000 -0.00003 -3.13614 D56 0.00339 0.00000 -0.00003 -0.00001 -0.00003 0.00335 D57 0.00099 0.00000 -0.00001 0.00000 -0.00002 0.00097 D58 3.14073 0.00000 0.00000 -0.00001 0.00000 3.14073 D59 -3.13850 0.00000 -0.00002 0.00000 -0.00002 -3.13851 D60 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D61 -0.00096 0.00000 0.00001 0.00000 0.00000 -0.00096 D62 3.14017 0.00000 0.00001 0.00001 0.00002 3.14019 D63 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D64 0.00043 0.00000 0.00000 0.00001 0.00001 0.00043 D65 -0.00138 0.00000 0.00002 0.00000 0.00002 -0.00136 D66 -3.14099 0.00000 0.00000 0.00001 0.00001 -3.14098 D67 3.14067 0.00000 0.00001 -0.00001 0.00000 3.14068 D68 0.00107 0.00000 -0.00001 0.00000 -0.00001 0.00106 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-9.322915D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3948 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4059 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4715 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3428 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4842 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3428 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0916 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4714 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0903 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0515 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7564 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3177 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.671 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0113 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8528 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6352 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.512 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9114 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8888 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1997 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4512 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5757 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9731 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4153 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3509 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2338 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6317 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.6979 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6686 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.9224 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7948 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.2708 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.9162 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.297 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7752 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.5949 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6876 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7152 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5026 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6633 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8341 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9253 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9142 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1601 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4577 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5611 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9811 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.397 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2466 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3562 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0618 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1939 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7443 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3237 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0128 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0368 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9469 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9665 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0564 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.043 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9804 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9537 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0162 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1205 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.8524 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9688 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0582 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1275 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.7513 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8441 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.2771 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 177.9014 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -1.5952 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -2.0699 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 178.4335 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0515 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9863 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.8282 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.1066 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0357 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9732 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.8988 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0387 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.2906 -DE/DX = 0.0001 ! ! D30 D(3,10,11,27) 0.6 -DE/DX = -0.0001 ! ! D31 D(28,10,11,12) -1.2258 -DE/DX = 0.0001 ! ! D32 D(28,10,11,27) -179.9164 -DE/DX = -0.0001 ! ! D33 D(10,11,12,13) 97.2 -DE/DX = -0.0002 ! ! D34 D(10,11,12,26) -84.0424 -DE/DX = -0.0001 ! ! D35 D(27,11,12,13) -84.0672 -DE/DX = -0.0001 ! ! D36 D(27,11,12,26) 94.6904 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.1889 -DE/DX = 0.0001 ! ! D38 D(11,12,13,25) -1.3991 -DE/DX = 0.0001 ! ! D39 D(26,12,13,14) 0.4722 -DE/DX = -0.0001 ! ! D40 D(26,12,13,25) 179.8841 -DE/DX = -0.0001 ! ! D41 D(12,13,14,15) -3.4972 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 176.557 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 177.076 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -2.8698 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.85 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.3901 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.2038 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.5561 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.8453 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0417 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.2058 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.9072 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0761 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9559 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.6857 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.1941 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0566 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9505 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.8227 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0712 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0552 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9183 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.949 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0246 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.079 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9652 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9473 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01734679 RMS(Int)= 0.00369431 Iteration 2 RMS(Cart)= 0.00013053 RMS(Int)= 0.00369384 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00369384 Iteration 1 RMS(Cart)= 0.00883176 RMS(Int)= 0.00187642 Iteration 2 RMS(Cart)= 0.00449139 RMS(Int)= 0.00209778 Iteration 3 RMS(Cart)= 0.00228244 RMS(Int)= 0.00234980 Iteration 4 RMS(Cart)= 0.00115949 RMS(Int)= 0.00250294 Iteration 5 RMS(Cart)= 0.00058892 RMS(Int)= 0.00258592 Iteration 6 RMS(Cart)= 0.00029909 RMS(Int)= 0.00262926 Iteration 7 RMS(Cart)= 0.00015189 RMS(Int)= 0.00265156 Iteration 8 RMS(Cart)= 0.00007714 RMS(Int)= 0.00266295 Iteration 9 RMS(Cart)= 0.00003917 RMS(Int)= 0.00266876 Iteration 10 RMS(Cart)= 0.00001989 RMS(Int)= 0.00267171 Iteration 11 RMS(Cart)= 0.00001010 RMS(Int)= 0.00267321 Iteration 12 RMS(Cart)= 0.00000513 RMS(Int)= 0.00267398 Iteration 13 RMS(Cart)= 0.00000261 RMS(Int)= 0.00267436 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00267456 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00267466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416907 0.886951 -0.166691 2 6 0 0.431635 1.061434 1.216401 3 6 0 1.254294 0.276425 2.043309 4 6 0 2.068738 -0.694139 1.429941 5 6 0 2.055268 -0.869866 0.049549 6 6 0 1.229279 -0.080979 -0.757302 7 1 0 1.221883 -0.220889 -1.834854 8 1 0 2.693240 -1.625710 -0.401306 9 1 0 2.720253 -1.316155 2.037006 10 6 0 1.220648 0.508376 3.495986 11 6 0 1.894833 -0.156337 4.448238 12 6 0 1.824739 0.171455 5.894146 13 6 0 1.079610 -0.508095 6.780842 14 6 0 0.976614 -0.277630 8.230476 15 6 0 1.733761 0.688618 8.919297 16 6 0 1.590943 0.863448 10.292479 17 6 0 0.689441 0.077593 11.017114 18 6 0 -0.067189 -0.886763 10.351302 19 6 0 0.077290 -1.060442 8.975574 20 1 0 -0.516427 -1.813983 8.462838 21 1 0 -0.770820 -1.505643 10.902007 22 1 0 0.581267 0.216464 12.089369 23 1 0 2.187425 1.615772 10.802196 24 1 0 2.444006 1.307148 8.378010 25 1 0 0.463775 -1.325227 6.404315 26 1 0 2.463675 0.987482 6.236935 27 1 0 2.579801 -0.958441 4.166921 28 1 0 0.558209 1.314030 3.813436 29 1 0 -0.205024 1.817496 1.670552 30 1 0 -0.229395 1.507605 -0.781884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394132 0.000000 3 C 2.440913 1.405982 0.000000 4 C 2.788839 2.409926 1.407669 0.000000 5 C 2.411927 2.779865 2.435286 1.391598 0.000000 6 C 1.394868 2.415956 2.823434 2.421712 1.398431 7 H 2.158255 3.402793 3.910054 3.405880 2.160250 8 H 3.398559 3.866856 3.415380 2.147393 1.087005 9 H 3.874966 3.400602 2.164575 1.086234 2.142746 10 C 3.768889 2.474858 1.471463 2.536501 3.804480 11 C 4.956842 3.750825 2.526115 3.070763 4.459072 12 C 6.263199 4.961260 3.894274 4.553889 5.941111 13 C 7.117130 5.817757 4.805227 5.444734 6.811247 14 C 8.495996 7.161519 6.218129 6.900253 8.272956 15 C 9.183062 7.821070 6.904999 7.623298 9.011363 16 C 10.524882 9.151961 8.276880 9.011045 10.398922 17 C 11.216364 9.853344 8.993763 9.716579 11.092819 18 C 10.677480 9.353648 8.492472 9.175509 10.518138 19 C 9.353539 8.051875 7.157433 7.812593 9.144541 20 H 9.090375 7.853515 6.979657 7.576197 8.848073 21 H 11.386451 10.091915 9.260312 9.921777 11.232401 22 H 12.275487 10.906778 10.068758 10.801165 12.178262 23 H 11.134738 9.761023 8.909697 9.653442 11.036996 24 H 8.791906 7.443028 6.527346 7.240278 8.617062 25 H 6.933545 5.710660 4.712598 5.264843 6.566830 26 H 6.723525 5.416680 4.422071 5.107936 6.473043 27 H 5.183027 4.171341 2.791342 2.796801 4.151593 28 H 4.005468 2.612359 2.166682 3.463450 4.601895 29 H 2.151319 1.087758 2.154868 3.396498 3.867620 30 H 1.086914 2.151551 3.420359 3.875728 3.400491 6 7 8 9 10 6 C 0.000000 7 H 1.086623 0.000000 8 H 2.157803 2.488670 0.000000 9 H 3.399532 4.293719 2.458031 0.000000 10 C 4.293934 5.380491 4.680997 2.776032 0.000000 11 C 5.248455 6.319357 5.129774 2.800096 1.342815 12 C 6.682817 7.762397 6.604302 4.229948 2.495919 13 C 7.551718 8.621656 7.445543 5.084157 3.441422 14 C 8.993479 10.068478 8.903470 6.517506 4.805493 15 C 9.720254 10.804675 9.651443 7.235897 5.450512 16 C 11.095963 12.181305 11.034854 8.612714 6.815828 17 C 11.787851 12.866455 11.717370 9.311771 7.552160 18 C 11.212992 12.272225 11.125852 8.779620 7.113389 19 C 9.849634 10.903225 9.751338 7.429291 5.813290 20 H 9.542629 10.564191 9.429234 7.212160 5.751557 21 H 11.915097 12.955659 11.822817 9.529519 7.929147 22 H 12.866443 13.945812 12.801211 10.391063 8.622080 23 H 11.722585 12.806273 11.673967 9.257897 7.452630 24 H 9.319677 10.398610 9.259598 6.867777 5.095959 25 H 7.309097 8.347347 7.167794 4.915808 3.520417 26 H 7.182248 8.255664 7.137767 4.797080 3.047534 27 H 5.180909 6.197518 4.618096 2.164307 2.109266 28 H 4.825767 5.890639 5.564574 3.840314 1.090265 29 H 3.399397 4.298715 4.954614 4.302476 2.660554 30 H 2.156834 2.490511 4.301663 4.961873 4.626149 11 12 13 14 15 11 C 0.000000 12 C 1.484254 0.000000 13 C 2.495869 1.342846 0.000000 14 C 3.893991 2.525754 1.471449 0.000000 15 C 4.553050 3.070387 2.536341 1.407615 0.000000 16 C 5.940325 4.458570 3.804495 2.435429 1.391614 17 C 6.682651 5.248096 4.294329 2.823827 2.421733 18 C 6.263323 4.956356 3.769180 2.440998 2.788527 19 C 4.961616 3.750513 2.475193 1.405969 2.409621 20 H 4.967794 4.002650 2.661163 2.154889 3.396280 21 H 7.111783 5.884578 4.626358 3.420324 3.875415 22 H 7.762173 6.318943 5.380873 3.910433 3.405955 23 H 6.602936 5.128991 4.680743 3.415373 2.147262 24 H 4.229242 2.800513 2.776262 2.164839 1.086288 25 H 2.690811 2.086277 1.090289 2.166871 3.463173 26 H 2.198032 1.091625 2.109081 2.790353 2.795919 27 H 1.091646 2.197747 3.047289 4.421108 5.100359 28 H 2.086029 2.690525 3.521008 4.713670 5.276635 29 H 4.002619 4.966703 5.759663 6.987019 7.587988 30 H 5.885170 7.111550 7.935450 9.266292 9.931648 16 17 18 19 20 16 C 0.000000 17 C 1.398345 0.000000 18 C 2.411659 1.394911 0.000000 19 C 2.779700 2.416141 1.394154 0.000000 20 H 3.867459 3.399486 2.151244 1.087761 0.000000 21 H 3.400300 2.156907 1.086915 2.151427 2.471707 22 H 2.160289 1.086609 2.158352 3.402970 4.298765 23 H 1.087011 2.157809 3.398422 3.866696 4.954456 24 H 2.142377 3.399291 3.874691 3.400575 4.302653 25 H 4.602024 4.826670 4.006605 2.613590 2.331779 26 H 4.150239 5.179374 5.181321 4.170009 4.656594 27 H 6.466806 7.181363 6.727427 5.421818 5.364092 28 H 6.576287 7.310196 6.926637 5.702374 5.705808 29 H 8.858517 9.549113 9.093264 7.856563 7.708421 30 H 11.241445 11.920803 11.388904 10.094400 9.827523 21 22 23 24 25 21 H 0.000000 22 H 2.490707 0.000000 23 H 4.301675 2.488900 0.000000 24 H 4.961599 4.293435 2.457186 0.000000 25 H 4.667548 5.891558 5.564333 3.840076 0.000000 26 H 6.200043 6.195879 4.616565 2.164896 3.062065 27 H 7.542379 8.254680 7.127932 4.783786 3.101295 28 H 7.743688 8.348428 7.182489 4.938786 3.699628 29 H 9.827672 10.570398 9.442004 7.229648 5.721233 30 H 12.078332 12.961226 11.834003 9.544156 7.755442 26 27 28 29 30 26 H 0.000000 27 H 2.843424 0.000000 28 H 3.100126 3.062011 0.000000 29 H 5.353759 4.657567 2.329798 0.000000 30 H 7.535714 6.201906 4.666343 2.472057 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037459 0.1436052 0.1433526 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4411151265 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002567 0.003026 -0.000124 Rot= 1.000000 -0.000160 0.000002 -0.000010 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101382315 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016893 0.000029464 0.000003144 2 6 0.000001258 0.000001256 -0.000019187 3 6 -0.000138550 -0.000013998 0.000051980 4 6 0.000015352 -0.000012700 -0.000000758 5 6 -0.000007173 0.000013678 -0.000001817 6 6 0.000020371 -0.000025646 0.000015702 7 1 -0.000002162 -0.000002451 0.000004962 8 1 -0.000005105 0.000011178 -0.000000021 9 1 -0.000037099 -0.000009378 -0.000007901 10 6 -0.000270229 -0.000184109 -0.000100276 11 6 0.001260160 0.002062231 -0.000359636 12 6 0.001231241 -0.002064499 0.000479311 13 6 -0.000254576 0.000196605 0.000073304 14 6 -0.000119000 0.000031983 -0.000063145 15 6 0.000028310 0.000004787 0.000011025 16 6 0.000010360 -0.000017272 0.000004589 17 6 -0.000005053 -0.000003000 -0.000018503 18 6 0.000007104 -0.000014816 -0.000001107 19 6 -0.000009857 0.000011128 0.000013493 20 1 -0.000003787 0.000017975 -0.000002942 21 1 0.000014795 0.000009426 -0.000007078 22 1 -0.000000372 0.000002113 -0.000004469 23 1 -0.000007037 -0.000009428 0.000000283 24 1 -0.000037484 0.000005006 0.000005563 25 1 -0.000104980 0.000057344 0.000007299 26 1 -0.000744288 0.000679915 -0.000328329 27 1 -0.000762268 -0.000679299 0.000243457 28 1 -0.000106169 -0.000066292 -0.000010465 29 1 -0.000004008 -0.000022044 0.000004105 30 1 0.000013351 -0.000009155 0.000007415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064499 RMS 0.000401550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955772 RMS 0.000144691 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00034 0.00096 0.00791 0.01793 0.01889 Eigenvalues --- 0.02008 0.02029 0.02059 0.02066 0.02103 Eigenvalues --- 0.02112 0.02121 0.02140 0.02147 0.02169 Eigenvalues --- 0.02186 0.02281 0.02323 0.02386 0.02473 Eigenvalues --- 0.02548 0.02619 0.02720 0.02797 0.02861 Eigenvalues --- 0.03073 0.13086 0.13576 0.14088 0.14502 Eigenvalues --- 0.15330 0.15402 0.15633 0.15915 0.15981 Eigenvalues --- 0.15996 0.16003 0.16015 0.16064 0.16078 Eigenvalues --- 0.16627 0.19094 0.20454 0.21562 0.21900 Eigenvalues --- 0.22086 0.22097 0.22383 0.22921 0.23151 Eigenvalues --- 0.24342 0.27060 0.34558 0.34803 0.35011 Eigenvalues --- 0.35044 0.35081 0.35096 0.35150 0.35171 Eigenvalues --- 0.35183 0.35195 0.35209 0.35252 0.35329 Eigenvalues --- 0.35393 0.36356 0.36697 0.38187 0.39185 Eigenvalues --- 0.41360 0.41743 0.42209 0.42627 0.44631 Eigenvalues --- 0.45306 0.45528 0.46328 0.46722 0.47067 Eigenvalues --- 0.47933 0.56599 0.584311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.36851754D-04 EMin= 3.38270238D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04308865 RMS(Int)= 0.00052351 Iteration 2 RMS(Cart)= 0.00146351 RMS(Int)= 0.00011277 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00011277 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000242 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000258 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.00001 0.00000 0.00023 0.00023 2.63476 R2 2.63592 0.00001 0.00000 -0.00041 -0.00041 2.63551 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65692 -0.00001 0.00000 -0.00023 -0.00023 2.65669 R5 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 R6 2.66011 0.00000 0.00000 0.00020 0.00020 2.66031 R7 2.78066 -0.00005 0.00000 -0.00054 -0.00054 2.78012 R8 2.62974 -0.00002 0.00000 -0.00034 -0.00034 2.62940 R9 2.05268 -0.00002 0.00000 0.00000 0.00000 2.05269 R10 2.64265 -0.00004 0.00000 0.00035 0.00035 2.64300 R11 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R12 2.05342 0.00000 0.00000 -0.00003 -0.00003 2.05339 R13 2.53755 0.00014 0.00000 -0.00012 -0.00012 2.53743 R14 2.06030 0.00001 0.00000 0.00010 0.00010 2.06040 R15 2.80483 -0.00007 0.00000 0.00049 0.00049 2.80532 R16 2.06291 -0.00004 0.00000 -0.00034 -0.00034 2.06257 R17 2.53761 0.00012 0.00000 -0.00024 -0.00024 2.53738 R18 2.06287 -0.00003 0.00000 -0.00041 -0.00041 2.06246 R19 2.78064 -0.00005 0.00000 -0.00030 -0.00030 2.78034 R20 2.06035 0.00001 0.00000 0.00007 0.00007 2.06042 R21 2.66001 0.00000 0.00000 -0.00042 -0.00042 2.65959 R22 2.65690 -0.00001 0.00000 0.00058 0.00058 2.65748 R23 2.62977 -0.00001 0.00000 0.00034 0.00034 2.63011 R24 2.05279 -0.00002 0.00000 -0.00002 -0.00002 2.05276 R25 2.64249 -0.00002 0.00000 -0.00040 -0.00040 2.64209 R26 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05415 R27 2.63600 -0.00002 0.00000 0.00044 0.00044 2.63644 R28 2.05339 0.00000 0.00000 -0.00005 -0.00005 2.05334 R29 2.63457 -0.00002 0.00000 -0.00070 -0.00070 2.63387 R30 2.05397 -0.00002 0.00000 -0.00002 -0.00002 2.05395 R31 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05555 A1 2.09527 0.00001 0.00000 0.00016 0.00016 2.09543 A2 2.09017 0.00000 0.00000 -0.00051 -0.00051 2.08966 A3 2.09775 -0.00001 0.00000 0.00035 0.00035 2.09810 A4 2.11739 -0.00001 0.00000 0.00022 0.00022 2.11761 A5 2.08865 0.00001 0.00000 -0.00029 -0.00029 2.08836 A6 2.07715 0.00000 0.00000 0.00006 0.00006 2.07721 A7 2.05695 0.00000 0.00000 -0.00040 -0.00041 2.05654 A8 2.07058 0.00007 0.00000 -0.00010 -0.00010 2.07048 A9 2.15566 -0.00007 0.00000 0.00051 0.00051 2.15617 A10 2.11028 0.00001 0.00000 0.00019 0.00019 2.11047 A11 2.09247 -0.00001 0.00000 -0.00006 -0.00006 2.09241 A12 2.08044 0.00000 0.00000 -0.00015 -0.00015 2.08029 A13 2.10227 0.00000 0.00000 0.00018 0.00018 2.10244 A14 2.08697 0.00001 0.00000 0.00010 0.00009 2.08706 A15 2.09395 0.00000 0.00000 -0.00027 -0.00027 2.09368 A16 2.08421 0.00000 0.00000 -0.00036 -0.00036 2.08385 A17 2.10049 0.00000 0.00000 0.00050 0.00050 2.10099 A18 2.09849 0.00000 0.00000 -0.00015 -0.00015 2.09834 A19 2.22759 -0.00004 0.00000 -0.00003 -0.00003 2.22756 A20 2.00185 -0.00001 0.00000 -0.00059 -0.00059 2.00126 A21 2.05371 0.00004 0.00000 0.00061 0.00061 2.05433 A22 2.16252 0.00018 0.00000 -0.00125 -0.00180 2.16071 A23 2.08978 0.00007 0.00000 0.00093 0.00037 2.09016 A24 2.02968 -0.00022 0.00000 0.00315 0.00260 2.03227 A25 2.16240 0.00014 0.00000 -0.00070 -0.00126 2.16114 A26 2.03013 -0.00021 0.00000 0.00276 0.00220 2.03233 A27 2.08946 0.00011 0.00000 0.00076 0.00020 2.08967 A28 2.22699 0.00007 0.00000 -0.00098 -0.00098 2.22601 A29 2.05404 0.00000 0.00000 0.00072 0.00072 2.05475 A30 2.00212 -0.00007 0.00000 0.00026 0.00026 2.00238 A31 2.15551 0.00002 0.00000 -0.00012 -0.00012 2.15539 A32 2.07107 -0.00002 0.00000 0.00009 0.00009 2.07115 A33 2.05661 0.00000 0.00000 0.00004 0.00004 2.05664 A34 2.11053 -0.00001 0.00000 -0.00013 -0.00013 2.11040 A35 2.09291 0.00000 0.00000 0.00012 0.00011 2.09302 A36 2.07974 0.00000 0.00000 0.00000 -0.00001 2.07974 A37 2.10239 0.00000 0.00000 0.00007 0.00008 2.10246 A38 2.08672 0.00001 0.00000 -0.00020 -0.00020 2.08652 A39 2.09408 -0.00001 0.00000 0.00012 0.00012 2.09420 A40 2.08389 0.00001 0.00000 0.00001 0.00001 2.08390 A41 2.09870 -0.00001 0.00000 0.00039 0.00039 2.09908 A42 2.10060 0.00000 0.00000 -0.00040 -0.00040 2.10020 A43 2.09546 0.00000 0.00000 -0.00004 -0.00004 2.09542 A44 2.09780 0.00000 0.00000 -0.00035 -0.00035 2.09745 A45 2.08993 0.00000 0.00000 0.00038 0.00038 2.09031 A46 2.11750 0.00001 0.00000 0.00003 0.00003 2.11753 A47 2.07720 -0.00001 0.00000 -0.00057 -0.00057 2.07663 A48 2.08849 0.00000 0.00000 0.00054 0.00054 2.08902 D1 -0.00065 0.00001 0.00000 -0.00123 -0.00123 -0.00188 D2 -3.14066 0.00001 0.00000 0.00058 0.00057 -3.14009 D3 3.14101 0.00000 0.00000 -0.00108 -0.00109 3.13993 D4 0.00099 0.00000 0.00000 0.00072 0.00072 0.00172 D5 -0.00076 0.00000 0.00000 -0.00127 -0.00127 -0.00202 D6 -3.14125 -0.00001 0.00000 0.00088 0.00088 -3.14037 D7 3.14077 0.00000 0.00000 -0.00142 -0.00142 3.13935 D8 0.00028 0.00000 0.00000 0.00073 0.00073 0.00101 D9 0.00212 -0.00001 0.00000 0.00345 0.00345 0.00557 D10 -3.13900 -0.00002 0.00000 0.00345 0.00345 -3.13555 D11 -3.14104 -0.00001 0.00000 0.00165 0.00165 -3.13939 D12 0.00103 -0.00002 0.00000 0.00165 0.00165 0.00268 D13 -0.00225 0.00001 0.00000 -0.00325 -0.00325 -0.00550 D14 3.13720 0.00002 0.00000 -0.00649 -0.00649 3.13071 D15 3.13885 0.00001 0.00000 -0.00325 -0.00325 3.13560 D16 -0.00489 0.00002 0.00000 -0.00649 -0.00649 -0.01138 D17 3.10466 -0.00003 0.00000 -0.04572 -0.04572 3.05895 D18 -0.02811 0.00008 0.00000 -0.04456 -0.04456 -0.07266 D19 -0.03643 -0.00003 0.00000 -0.04572 -0.04572 -0.08214 D20 3.11399 0.00007 0.00000 -0.04455 -0.04455 3.06943 D21 0.00091 0.00000 0.00000 0.00085 0.00085 0.00176 D22 3.14135 0.00000 0.00000 -0.00050 -0.00050 3.14085 D23 -3.13855 -0.00001 0.00000 0.00407 0.00407 -3.13448 D24 0.00189 -0.00001 0.00000 0.00272 0.00272 0.00460 D25 0.00062 0.00000 0.00000 0.00146 0.00146 0.00208 D26 3.14112 0.00000 0.00000 -0.00068 -0.00068 3.14043 D27 -3.13981 0.00000 0.00000 0.00282 0.00282 -3.13700 D28 0.00068 0.00000 0.00000 0.00067 0.00067 0.00136 D29 3.11327 0.00049 0.00000 0.02909 0.02907 -3.14085 D30 0.02640 -0.00035 0.00000 -0.03541 -0.03538 -0.00898 D31 -0.03738 0.00038 0.00000 0.02789 0.02787 -0.00951 D32 -3.12424 -0.00045 0.00000 -0.03661 -0.03658 3.12236 D33 1.75929 -0.00067 0.00000 0.00000 0.00000 1.75929 D34 -1.43490 0.00014 0.00000 0.06251 0.06253 -1.37237 D35 -1.43530 0.00014 0.00000 0.06241 0.06243 -1.37288 D36 1.65370 0.00096 0.00000 0.12492 0.12495 1.77865 D37 3.11151 0.00048 0.00000 0.02932 0.02929 3.14080 D38 -0.04034 0.00037 0.00000 0.02887 0.02885 -0.01149 D39 0.02420 -0.00035 0.00000 -0.03526 -0.03523 -0.01103 D40 -3.12765 -0.00046 0.00000 -0.03570 -0.03568 3.11986 D41 -0.06078 -0.00005 0.00000 -0.03705 -0.03705 -0.09784 D42 3.08174 -0.00005 0.00000 -0.03726 -0.03726 3.04449 D43 3.09081 0.00005 0.00000 -0.03662 -0.03662 3.05419 D44 -0.04985 0.00006 0.00000 -0.03682 -0.03682 -0.08667 D45 3.13897 0.00002 0.00000 -0.00232 -0.00232 3.13666 D46 -0.00676 0.00002 0.00000 -0.00645 -0.00645 -0.01321 D47 -0.00354 0.00001 0.00000 -0.00212 -0.00212 -0.00566 D48 3.13390 0.00002 0.00000 -0.00625 -0.00625 3.12765 D49 -3.13891 -0.00002 0.00000 0.00325 0.00325 -3.13566 D50 0.00072 -0.00001 0.00000 0.00170 0.00170 0.00242 D51 0.00356 -0.00001 0.00000 0.00306 0.00306 0.00662 D52 -3.13999 -0.00001 0.00000 0.00151 0.00151 -3.13848 D53 0.00134 0.00000 0.00000 -0.00017 -0.00017 0.00117 D54 3.14083 0.00000 0.00000 -0.00094 -0.00094 3.13989 D55 -3.13614 -0.00001 0.00000 0.00393 0.00393 -3.13221 D56 0.00335 -0.00001 0.00000 0.00316 0.00316 0.00651 D57 0.00097 0.00000 0.00000 0.00159 0.00159 0.00256 D58 3.14073 0.00000 0.00000 -0.00023 -0.00023 3.14049 D59 -3.13851 0.00000 0.00000 0.00237 0.00237 -3.13615 D60 0.00124 0.00000 0.00000 0.00055 0.00055 0.00179 D61 -0.00096 0.00000 0.00000 -0.00066 -0.00066 -0.00162 D62 3.14019 0.00000 0.00000 -0.00179 -0.00179 3.13839 D63 -3.14071 0.00000 0.00000 0.00116 0.00116 -3.13956 D64 0.00043 0.00000 0.00000 0.00003 0.00003 0.00046 D65 -0.00136 0.00001 0.00000 -0.00170 -0.00170 -0.00306 D66 -3.14098 0.00000 0.00000 -0.00014 -0.00014 -3.14112 D67 3.14068 0.00000 0.00000 -0.00058 -0.00058 3.14010 D68 0.00106 0.00000 0.00000 0.00099 0.00099 0.00204 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.139952 0.001800 NO RMS Displacement 0.043876 0.001200 NO Predicted change in Energy=-1.237666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370806 0.863107 -0.140153 2 6 0 0.416116 1.047429 1.241121 3 6 0 1.274023 0.284625 2.052643 4 6 0 2.095166 -0.671090 1.424818 5 6 0 2.051395 -0.856436 0.046496 6 6 0 1.188200 -0.091580 -0.744715 7 1 0 1.157909 -0.238753 -1.820885 8 1 0 2.695574 -1.600083 -0.415636 9 1 0 2.778066 -1.271768 2.018737 10 6 0 1.268031 0.523147 3.504343 11 6 0 1.940950 -0.153323 4.449093 12 6 0 1.871158 0.161719 5.898110 13 6 0 1.123368 -0.524685 6.777065 14 6 0 0.994120 -0.285918 8.223088 15 6 0 1.755456 0.668035 8.923874 16 6 0 1.584946 0.853592 10.292664 17 6 0 0.650777 0.091192 11.000370 18 6 0 -0.109535 -0.862235 10.322632 19 6 0 0.063373 -1.047431 8.952073 20 1 0 -0.532915 -1.792147 8.429537 21 1 0 -0.837249 -1.463967 10.860881 22 1 0 0.520963 0.237955 12.069138 23 1 0 2.186042 1.595559 10.812043 24 1 0 2.493468 1.265786 8.396590 25 1 0 0.526804 -1.354273 6.396663 26 1 0 2.465151 1.011112 6.239982 27 1 0 2.576806 -0.993556 4.164496 28 1 0 0.628469 1.344816 3.827782 29 1 0 -0.225306 1.792904 1.705918 30 1 0 -0.303455 1.466269 -0.742567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394254 0.000000 3 C 2.441064 1.405860 0.000000 4 C 2.788604 2.409618 1.407775 0.000000 5 C 2.411647 2.779562 2.435355 1.391417 0.000000 6 C 1.394652 2.415988 2.823847 2.421837 1.398616 7 H 2.158353 3.402998 3.910451 3.405870 2.160315 8 H 3.398197 3.866535 3.415455 2.147275 1.086988 9 H 3.874713 3.400319 2.164638 1.086236 2.142496 10 C 3.768678 2.474430 1.471177 2.536686 3.804420 11 C 4.955770 3.749401 2.525779 3.072149 4.459756 12 C 6.261280 4.958748 3.893494 4.555666 5.942265 13 C 7.095084 5.798139 4.795606 5.441725 6.802341 14 C 8.464784 7.131603 6.203084 6.897618 8.264380 15 C 9.171253 7.807846 6.898738 7.625253 9.012182 16 C 10.503232 9.128755 8.265490 9.012417 10.398352 17 C 11.170742 9.808792 8.971491 9.713831 11.083640 18 C 10.614961 9.294997 8.462992 9.168879 10.500887 19 C 9.295872 7.998228 7.130370 7.805727 9.126774 20 H 9.017021 7.786988 6.945702 7.565029 8.822108 21 H 11.309174 10.020869 9.224971 9.912970 11.210008 22 H 12.226207 10.858738 10.044871 10.798426 12.168970 23 H 11.125743 9.748622 8.903786 9.657429 11.042074 24 H 8.805897 7.454113 6.534170 7.246774 8.626895 25 H 6.904424 5.688588 4.702641 5.257921 6.549568 26 H 6.716718 5.402636 4.413658 5.113951 6.482145 27 H 5.181084 4.168971 2.791221 2.800321 4.153647 28 H 4.005364 2.612346 2.166071 3.462559 4.600908 29 H 2.151245 1.087747 2.154788 3.396303 3.867306 30 H 1.086892 2.151331 3.420222 3.875467 3.400426 6 7 8 9 10 6 C 0.000000 7 H 1.086609 0.000000 8 H 2.157789 2.488445 0.000000 9 H 3.399587 4.293568 2.457798 0.000000 10 C 4.294038 5.380583 4.681049 2.776500 0.000000 11 C 5.248436 6.319262 5.131097 2.803268 1.342752 12 C 6.682643 7.762216 6.606588 4.234018 2.494897 13 C 7.534518 8.602772 7.440649 5.092920 3.439416 14 C 8.972008 10.045419 8.902220 6.530569 4.795432 15 C 9.714958 10.799498 9.656843 7.244962 5.443334 16 C 11.084876 12.170194 11.041816 8.625459 6.803743 17 C 11.758794 12.835522 11.720358 9.330205 7.533790 18 C 11.169790 12.225390 11.123105 8.801172 7.092675 19 C 9.808495 10.858572 9.746172 7.449230 5.796178 20 H 9.487943 10.504431 9.417914 7.234068 5.732498 21 H 11.860681 12.896084 11.817749 9.554629 7.905661 22 H 12.835444 13.912788 12.805346 10.410779 8.602043 23 H 11.721808 12.806741 11.684713 9.267916 7.442801 24 H 9.333253 10.413652 9.268731 6.870020 5.097772 25 H 7.282247 8.316897 7.153419 4.923537 3.526987 26 H 7.185578 8.261272 7.153229 4.809196 3.025711 27 H 5.180940 6.197401 4.621644 2.173060 2.109284 28 H 4.825377 5.890284 5.563448 3.839262 1.090318 29 H 3.399248 4.298751 4.954281 4.302362 2.660202 30 H 2.156834 2.491075 4.301578 4.961595 4.625505 11 12 13 14 15 11 C 0.000000 12 C 1.484512 0.000000 13 C 2.495156 1.342722 0.000000 14 C 3.893213 2.524895 1.471291 0.000000 15 C 4.553318 3.070014 2.535923 1.407394 0.000000 16 C 5.940365 4.457881 3.804226 2.435303 1.391794 17 C 6.681584 5.246651 4.294060 2.823719 2.421755 18 C 6.261431 4.954596 3.768957 2.440959 2.788627 19 C 4.959995 3.749242 2.475382 1.406276 2.409723 20 H 4.964845 4.000660 2.660902 2.154805 3.396102 21 H 7.109656 5.882806 4.626427 3.420477 3.875506 22 H 7.761092 6.317469 5.380571 3.910296 3.406116 23 H 6.603468 5.128526 4.680359 3.415160 2.147298 24 H 4.231061 2.801541 2.775936 2.164701 1.086276 25 H 2.689818 2.086642 1.090325 2.166932 3.462096 26 H 2.199541 1.091408 2.108912 2.789072 2.797256 27 H 1.091466 2.199550 3.026192 4.413368 5.107560 28 H 2.086398 2.688913 3.526787 4.702309 5.262916 29 H 4.000684 4.962902 5.736433 6.948525 7.568859 30 H 5.883346 7.108402 7.908513 9.226962 9.915461 16 17 18 19 20 16 C 0.000000 17 C 1.398131 0.000000 18 C 2.411685 1.395144 0.000000 19 C 2.779615 2.415994 1.393782 0.000000 20 H 3.867365 3.399599 2.151232 1.087752 0.000000 21 H 3.400144 2.156896 1.086904 2.151318 2.472196 22 H 2.160308 1.086580 2.158293 3.402602 4.298682 23 H 1.087008 2.157689 3.398521 3.866602 4.954353 24 H 2.142525 3.399242 3.874756 3.400720 4.302445 25 H 4.601429 4.826888 4.007526 2.615155 2.333948 26 H 4.150157 5.176822 5.177496 4.166722 4.651968 27 H 6.476895 7.184388 6.719845 5.407508 5.338416 28 H 6.553689 7.281352 6.899188 5.683356 5.689068 29 H 8.825617 9.489477 9.017257 7.788298 7.625894 30 H 11.212392 11.861617 11.309207 10.021940 9.736396 21 22 23 24 25 21 H 0.000000 22 H 2.490213 0.000000 23 H 4.301554 2.489149 0.000000 24 H 4.961648 4.293579 2.457168 0.000000 25 H 4.669252 5.891705 5.563286 3.838252 0.000000 26 H 6.195528 6.193278 4.617707 2.171777 3.062153 27 H 7.531177 8.259931 7.144654 4.798144 3.052080 28 H 7.713758 8.316047 7.160223 4.935430 3.727542 29 H 9.736273 10.505765 9.422051 7.241179 5.698551 30 H 11.979617 12.896829 11.820462 9.559663 7.720971 26 27 28 29 30 26 H 0.000000 27 H 2.887698 0.000000 28 H 3.050159 3.062251 0.000000 29 H 5.329868 4.654116 2.330670 0.000000 30 H 7.525180 6.198863 4.665975 2.471412 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3634070 0.1441819 0.1440629 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8236973215 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005901 0.000253 0.000108 Rot= 1.000000 -0.000015 0.000032 -0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101512693 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131428 0.000122979 0.000150056 2 6 -0.000092790 0.000057913 -0.000149270 3 6 -0.000012705 -0.000046877 -0.000071400 4 6 0.000047621 -0.000057117 0.000211302 5 6 -0.000115448 0.000027754 -0.000220724 6 6 0.000222822 -0.000130297 0.000080376 7 1 -0.000022483 0.000016285 0.000000447 8 1 0.000011321 -0.000002366 0.000014737 9 1 0.000003949 0.000040540 0.000046226 10 6 0.000730381 0.000903371 -0.000362623 11 6 -0.000642082 -0.001409190 0.000644002 12 6 -0.000598357 0.001369902 -0.000788003 13 6 0.000749477 -0.000844408 0.000490433 14 6 -0.000224129 -0.000156187 -0.000022200 15 6 0.000115502 0.000031837 0.000142778 16 6 0.000005245 0.000102762 -0.000092830 17 6 -0.000083890 -0.000146007 -0.000018834 18 6 0.000078979 0.000063145 0.000243853 19 6 0.000084009 0.000063186 -0.000318278 20 1 -0.000021068 -0.000011346 0.000041172 21 1 -0.000011140 0.000001913 -0.000033044 22 1 0.000024385 0.000030444 0.000011762 23 1 -0.000005417 -0.000010918 0.000010110 24 1 -0.000023531 -0.000007818 -0.000034559 25 1 -0.000001940 -0.000052921 0.000030920 26 1 -0.000048472 0.000049747 -0.000036282 27 1 -0.000079771 -0.000020991 0.000019110 28 1 0.000016199 0.000023040 0.000031412 29 1 0.000009369 0.000003555 0.000008830 30 1 0.000015389 -0.000011931 -0.000029479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409190 RMS 0.000321794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195309 RMS 0.000159324 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-04 DEPred=-1.24D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.0424D+00 6.4208D-01 Trust test= 1.05D+00 RLast= 2.14D-01 DXMaxT set to 6.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00099 0.00718 0.01793 0.01889 Eigenvalues --- 0.02007 0.02026 0.02059 0.02066 0.02103 Eigenvalues --- 0.02112 0.02122 0.02140 0.02147 0.02169 Eigenvalues --- 0.02186 0.02281 0.02322 0.02387 0.02479 Eigenvalues --- 0.02548 0.02606 0.02720 0.02798 0.02863 Eigenvalues --- 0.03077 0.13076 0.13613 0.14107 0.14505 Eigenvalues --- 0.15323 0.15405 0.15634 0.15914 0.15981 Eigenvalues --- 0.15996 0.16003 0.16015 0.16064 0.16084 Eigenvalues --- 0.16614 0.19098 0.20466 0.21563 0.21900 Eigenvalues --- 0.22091 0.22097 0.22383 0.22938 0.23149 Eigenvalues --- 0.24337 0.27114 0.34559 0.34805 0.35011 Eigenvalues --- 0.35044 0.35081 0.35097 0.35150 0.35171 Eigenvalues --- 0.35184 0.35195 0.35209 0.35252 0.35326 Eigenvalues --- 0.35392 0.36396 0.36699 0.38195 0.39191 Eigenvalues --- 0.41361 0.41743 0.42209 0.42634 0.44632 Eigenvalues --- 0.45308 0.45528 0.46336 0.46722 0.47075 Eigenvalues --- 0.47933 0.56600 0.584451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.11282435D-06 EMin= 3.43785037D-04 Quartic linear search produced a step of 0.09964. Iteration 1 RMS(Cart)= 0.00813795 RMS(Int)= 0.00002278 Iteration 2 RMS(Cart)= 0.00003967 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 -0.00009 0.00002 -0.00025 -0.00023 2.63453 R2 2.63551 0.00016 -0.00004 0.00041 0.00037 2.63588 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.65669 0.00010 -0.00002 0.00022 0.00019 2.65688 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66031 -0.00005 0.00002 -0.00009 -0.00007 2.66024 R7 2.78012 -0.00004 -0.00005 -0.00003 -0.00008 2.78004 R8 2.62940 0.00009 -0.00003 0.00025 0.00022 2.62962 R9 2.05269 0.00001 0.00000 -0.00003 -0.00003 2.05266 R10 2.64300 -0.00011 0.00003 -0.00035 -0.00032 2.64268 R11 2.05411 0.00000 0.00000 0.00002 0.00002 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53743 0.00032 -0.00001 0.00063 0.00062 2.53806 R14 2.06040 0.00002 0.00001 0.00003 0.00004 2.06044 R15 2.80532 -0.00026 0.00005 -0.00105 -0.00100 2.80432 R16 2.06257 -0.00003 -0.00003 -0.00007 -0.00010 2.06247 R17 2.53738 0.00039 -0.00002 0.00073 0.00071 2.53808 R18 2.06246 0.00000 -0.00004 0.00004 0.00000 2.06246 R19 2.78034 -0.00007 -0.00003 -0.00017 -0.00020 2.78014 R20 2.06042 0.00003 0.00001 0.00008 0.00009 2.06050 R21 2.65959 0.00010 -0.00004 0.00037 0.00033 2.65992 R22 2.65748 -0.00014 0.00006 -0.00043 -0.00037 2.65711 R23 2.63011 -0.00006 0.00003 -0.00024 -0.00021 2.62990 R24 2.05276 0.00000 0.00000 -0.00005 -0.00005 2.05272 R25 2.64209 0.00005 -0.00004 0.00021 0.00017 2.64226 R26 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05414 R27 2.63644 -0.00007 0.00004 -0.00028 -0.00024 2.63620 R28 2.05334 0.00001 -0.00001 0.00004 0.00004 2.05337 R29 2.63387 0.00019 -0.00007 0.00053 0.00046 2.63432 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05555 0.00000 0.00000 -0.00002 -0.00002 2.05554 A1 2.09543 -0.00002 0.00002 -0.00009 -0.00007 2.09536 A2 2.08966 0.00005 -0.00005 0.00031 0.00026 2.08991 A3 2.09810 -0.00003 0.00003 -0.00022 -0.00019 2.09791 A4 2.11761 -0.00007 0.00002 -0.00033 -0.00031 2.11730 A5 2.08836 0.00005 -0.00003 0.00026 0.00024 2.08860 A6 2.07721 0.00003 0.00001 0.00007 0.00007 2.07728 A7 2.05654 0.00011 -0.00004 0.00047 0.00043 2.05697 A8 2.07048 0.00018 -0.00001 0.00078 0.00077 2.07125 A9 2.15617 -0.00029 0.00005 -0.00125 -0.00120 2.15497 A10 2.11047 -0.00005 0.00002 -0.00022 -0.00020 2.11027 A11 2.09241 -0.00003 -0.00001 -0.00029 -0.00029 2.09212 A12 2.08029 0.00008 -0.00001 0.00051 0.00050 2.08079 A13 2.10244 -0.00004 0.00002 -0.00017 -0.00016 2.10229 A14 2.08706 0.00000 0.00001 -0.00007 -0.00006 2.08700 A15 2.09368 0.00004 -0.00003 0.00025 0.00022 2.09390 A16 2.08385 0.00007 -0.00004 0.00035 0.00031 2.08417 A17 2.10099 -0.00006 0.00005 -0.00039 -0.00034 2.10064 A18 2.09834 -0.00001 -0.00001 0.00005 0.00003 2.09837 A19 2.22756 -0.00024 0.00000 -0.00140 -0.00140 2.22616 A20 2.00126 0.00015 -0.00006 0.00097 0.00091 2.00217 A21 2.05433 0.00009 0.00006 0.00044 0.00050 2.05483 A22 2.16071 0.00010 -0.00018 0.00078 0.00054 2.16125 A23 2.09016 -0.00004 0.00004 -0.00075 -0.00078 2.08938 A24 2.03227 -0.00005 0.00026 -0.00003 0.00017 2.03245 A25 2.16114 0.00009 -0.00013 0.00043 0.00024 2.16139 A26 2.03233 -0.00007 0.00022 -0.00025 -0.00010 2.03224 A27 2.08967 -0.00001 0.00002 -0.00019 -0.00023 2.08943 A28 2.22601 -0.00004 -0.00010 -0.00007 -0.00017 2.22584 A29 2.05475 0.00006 0.00007 0.00020 0.00027 2.05502 A30 2.00238 -0.00002 0.00003 -0.00013 -0.00010 2.00227 A31 2.15539 -0.00010 -0.00001 -0.00034 -0.00035 2.15503 A32 2.07115 0.00008 0.00001 0.00031 0.00032 2.07147 A33 2.05664 0.00002 0.00000 0.00003 0.00004 2.05668 A34 2.11040 0.00002 -0.00001 0.00006 0.00005 2.11045 A35 2.09302 -0.00005 0.00001 -0.00032 -0.00031 2.09271 A36 2.07974 0.00003 0.00000 0.00027 0.00027 2.08001 A37 2.10246 -0.00002 0.00001 -0.00005 -0.00004 2.10242 A38 2.08652 0.00002 -0.00002 0.00016 0.00014 2.08666 A39 2.09420 -0.00001 0.00001 -0.00012 -0.00011 2.09409 A40 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08389 A41 2.09908 -0.00004 0.00004 -0.00033 -0.00029 2.09879 A42 2.10020 0.00004 -0.00004 0.00034 0.00030 2.10049 A43 2.09542 0.00002 0.00000 0.00008 0.00008 2.09550 A44 2.09745 0.00002 -0.00003 0.00024 0.00021 2.09766 A45 2.09031 -0.00004 0.00004 -0.00032 -0.00029 2.09003 A46 2.11753 -0.00004 0.00000 -0.00012 -0.00011 2.11741 A47 2.07663 0.00007 -0.00006 0.00048 0.00043 2.07706 A48 2.08902 -0.00003 0.00005 -0.00037 -0.00031 2.08871 D1 -0.00188 0.00000 -0.00012 0.00029 0.00016 -0.00172 D2 -3.14009 -0.00001 0.00006 -0.00048 -0.00042 -3.14051 D3 3.13993 0.00001 -0.00011 0.00059 0.00048 3.14041 D4 0.00172 0.00000 0.00007 -0.00017 -0.00010 0.00162 D5 -0.00202 0.00001 -0.00013 0.00083 0.00071 -0.00132 D6 -3.14037 0.00000 0.00009 -0.00016 -0.00007 -3.14045 D7 3.13935 0.00000 -0.00014 0.00053 0.00039 3.13974 D8 0.00101 -0.00001 0.00007 -0.00047 -0.00040 0.00061 D9 0.00557 -0.00001 0.00034 -0.00128 -0.00094 0.00463 D10 -3.13555 -0.00001 0.00034 -0.00105 -0.00071 -3.13626 D11 -3.13939 0.00000 0.00016 -0.00053 -0.00036 -3.13975 D12 0.00268 0.00000 0.00016 -0.00030 -0.00013 0.00255 D13 -0.00550 0.00000 -0.00032 0.00119 0.00086 -0.00463 D14 3.13071 -0.00001 -0.00065 0.00165 0.00100 3.13172 D15 3.13560 0.00001 -0.00032 0.00095 0.00062 3.13622 D16 -0.01138 0.00000 -0.00065 0.00141 0.00076 -0.01061 D17 3.05895 0.00001 -0.00456 0.01413 0.00957 3.06852 D18 -0.07266 0.00001 -0.00444 0.01253 0.00809 -0.06457 D19 -0.08214 0.00001 -0.00456 0.01437 0.00982 -0.07233 D20 3.06943 0.00000 -0.00444 0.01278 0.00834 3.07777 D21 0.00176 0.00001 0.00008 -0.00010 -0.00002 0.00175 D22 3.14085 -0.00001 -0.00005 -0.00020 -0.00025 3.14060 D23 -3.13448 0.00002 0.00041 -0.00056 -0.00015 -3.13464 D24 0.00460 0.00001 0.00027 -0.00065 -0.00038 0.00422 D25 0.00208 -0.00002 0.00015 -0.00093 -0.00078 0.00130 D26 3.14043 -0.00001 -0.00007 0.00007 0.00000 3.14043 D27 -3.13700 0.00000 0.00028 -0.00083 -0.00055 -3.13755 D28 0.00136 0.00001 0.00007 0.00017 0.00023 0.00159 D29 -3.14085 -0.00025 0.00290 0.00103 0.00393 -3.13693 D30 -0.00898 0.00031 -0.00353 0.00094 -0.00259 -0.01157 D31 -0.00951 -0.00025 0.00278 0.00268 0.00545 -0.00406 D32 3.12236 0.00031 -0.00364 0.00258 -0.00106 3.12130 D33 1.75929 0.00120 0.00000 0.00000 0.00000 1.75929 D34 -1.37237 0.00066 0.00623 0.00099 0.00723 -1.36514 D35 -1.37288 0.00065 0.00622 0.00010 0.00632 -1.36655 D36 1.77865 0.00012 0.01245 0.00109 0.01355 1.79220 D37 3.14080 -0.00023 0.00292 0.00170 0.00462 -3.13776 D38 -0.01149 -0.00024 0.00287 0.00175 0.00462 -0.00687 D39 -0.01103 0.00032 -0.00351 0.00067 -0.00283 -0.01386 D40 3.11986 0.00031 -0.00356 0.00073 -0.00283 3.11703 D41 -0.09784 0.00000 -0.00369 0.00031 -0.00338 -0.10122 D42 3.04449 -0.00001 -0.00371 0.00025 -0.00346 3.04103 D43 3.05419 0.00000 -0.00365 0.00026 -0.00339 3.05080 D44 -0.08667 0.00000 -0.00367 0.00020 -0.00347 -0.09014 D45 3.13666 -0.00001 -0.00023 -0.00058 -0.00082 3.13584 D46 -0.01321 0.00001 -0.00064 0.00060 -0.00004 -0.01325 D47 -0.00566 -0.00001 -0.00021 -0.00052 -0.00074 -0.00640 D48 3.12765 0.00001 -0.00062 0.00066 0.00004 3.12769 D49 -3.13566 -0.00001 0.00032 -0.00046 -0.00013 -3.13579 D50 0.00242 0.00000 0.00017 0.00001 0.00018 0.00260 D51 0.00662 -0.00001 0.00030 -0.00051 -0.00021 0.00641 D52 -3.13848 0.00000 0.00015 -0.00005 0.00010 -3.13838 D53 0.00117 0.00003 -0.00002 0.00129 0.00127 0.00245 D54 3.13989 0.00001 -0.00009 0.00032 0.00022 3.14011 D55 -3.13221 0.00001 0.00039 0.00012 0.00051 -3.13170 D56 0.00651 -0.00001 0.00031 -0.00086 -0.00054 0.00597 D57 0.00256 -0.00002 0.00016 -0.00101 -0.00085 0.00171 D58 3.14049 -0.00001 -0.00002 -0.00043 -0.00045 3.14004 D59 -3.13615 0.00000 0.00024 -0.00003 0.00021 -3.13594 D60 0.00179 0.00001 0.00005 0.00055 0.00061 0.00240 D61 -0.00162 0.00000 -0.00007 -0.00002 -0.00009 -0.00171 D62 3.13839 0.00002 -0.00018 0.00074 0.00056 3.13895 D63 -3.13956 -0.00001 0.00012 -0.00060 -0.00049 -3.14005 D64 0.00046 0.00001 0.00000 0.00016 0.00016 0.00062 D65 -0.00306 0.00002 -0.00017 0.00079 0.00062 -0.00244 D66 -3.14112 0.00001 -0.00001 0.00032 0.00030 -3.14081 D67 3.14010 0.00000 -0.00006 0.00003 -0.00002 3.14007 D68 0.00204 -0.00001 0.00010 -0.00044 -0.00034 0.00170 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.026552 0.001800 NO RMS Displacement 0.008147 0.001200 NO Predicted change in Energy=-3.158341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375285 0.867639 -0.140749 2 6 0 0.420253 1.054177 1.240118 3 6 0 1.272216 0.286782 2.053747 4 6 0 2.086757 -0.676471 1.428931 5 6 0 2.043166 -0.864041 0.050787 6 6 0 1.186866 -0.093992 -0.742581 7 1 0 1.156558 -0.242773 -1.818528 8 1 0 2.682309 -1.613372 -0.409177 9 1 0 2.764016 -1.281145 2.025220 10 6 0 1.267935 0.527499 3.505046 11 6 0 1.944622 -0.147389 4.448703 12 6 0 1.874505 0.164401 5.897867 13 6 0 1.130509 -0.527192 6.776545 14 6 0 0.997501 -0.288086 8.222064 15 6 0 1.753719 0.669823 8.923343 16 6 0 1.579536 0.856564 10.291397 17 6 0 0.647758 0.090422 10.998391 18 6 0 -0.106969 -0.867069 10.320399 19 6 0 0.068834 -1.052746 8.950027 20 1 0 -0.523547 -1.800609 8.427560 21 1 0 -0.833130 -1.471431 10.857763 22 1 0 0.515539 0.238042 12.066766 23 1 0 2.176437 1.601635 10.811162 24 1 0 2.489992 1.270035 8.396475 25 1 0 0.540744 -1.361719 6.396214 26 1 0 2.459314 1.020175 6.239652 27 1 0 2.579305 -0.987863 4.162418 28 1 0 0.628507 1.349097 3.829006 29 1 0 -0.216123 1.805168 1.702966 30 1 0 -0.293736 1.474440 -0.745334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394135 0.000000 3 C 2.440839 1.405962 0.000000 4 C 2.788782 2.409985 1.407739 0.000000 5 C 2.411893 2.779913 2.435284 1.391533 0.000000 6 C 1.394847 2.416005 2.823424 2.421683 1.398448 7 H 2.158319 3.402872 3.910028 3.405782 2.160182 8 H 3.398503 3.866896 3.415397 2.147348 1.086999 9 H 3.874884 3.400491 2.164411 1.086218 2.142892 10 C 3.768865 2.475047 1.471133 2.535797 3.803850 11 C 4.955419 3.749998 2.525163 3.069064 4.457014 12 C 6.261557 4.959958 3.892941 4.552308 5.939233 13 C 7.096822 5.801485 4.794524 5.434489 6.795751 14 C 8.465193 7.133194 6.201135 6.890862 8.258021 15 C 9.170441 7.807549 6.897095 7.621656 9.008816 16 C 10.501429 9.127357 8.263049 9.008372 10.394495 17 C 11.169546 9.808389 8.968566 9.707390 11.077374 18 C 10.614961 9.296271 8.459968 9.160074 10.492284 19 C 9.296452 8.000333 7.127493 7.796184 9.117570 20 H 9.019056 7.791013 6.943159 7.553686 8.811101 21 H 11.309235 10.022413 9.221415 9.902554 11.199675 22 H 12.224544 10.857783 10.041687 10.792061 12.162729 23 H 11.123275 9.746219 8.901616 9.655261 11.040063 24 H 8.804437 7.452776 6.532991 7.245561 8.625801 25 H 6.908640 5.695297 4.702088 5.247249 6.539832 26 H 6.713864 5.399470 4.412354 5.114728 6.482708 27 H 5.178594 4.167885 2.789210 2.794909 4.148287 28 H 4.006854 2.613942 2.166661 3.462626 4.601541 29 H 2.151281 1.087746 2.154924 3.396599 3.867655 30 H 1.086885 2.151376 3.420174 3.875641 3.400502 6 7 8 9 10 6 C 0.000000 7 H 1.086608 0.000000 8 H 2.157781 2.488519 0.000000 9 H 3.399625 4.293778 2.458320 0.000000 10 C 4.293618 5.380164 4.680270 2.774768 0.000000 11 C 5.246568 6.317304 5.127601 2.798228 1.343081 12 C 6.680955 7.760412 6.602411 4.228266 2.495067 13 C 7.531805 8.599817 7.431182 5.080540 3.440053 14 C 8.968745 10.041954 8.893440 6.519787 4.794639 15 C 9.712611 10.797093 9.652522 7.239550 5.441891 16 C 11.081805 12.167076 11.037163 8.619889 6.801465 17 C 11.754789 12.831341 11.712170 9.320813 7.531658 18 C 11.165177 12.220466 11.111293 8.787719 7.091136 19 C 9.803870 10.853616 9.733410 7.434322 5.795070 20 H 9.483118 10.499139 9.402153 7.215807 5.732420 21 H 11.855197 12.890183 11.803491 9.538841 7.903964 22 H 12.831223 13.908395 12.797334 10.401741 8.599588 23 H 11.719359 12.804337 11.682815 9.265444 7.440327 24 H 9.331723 10.412153 9.267714 6.868516 5.096161 25 H 7.279217 8.313438 7.138836 4.904592 3.529420 26 H 7.184154 8.259932 7.154874 4.811482 3.023273 27 H 5.176572 6.192824 4.615338 2.165121 2.109063 28 H 4.826352 5.891309 5.563858 3.838257 1.090340 29 H 3.399395 4.298748 4.954641 4.302372 2.661271 30 H 2.156889 2.490766 4.301677 4.961760 4.626148 11 12 13 14 15 11 C 0.000000 12 C 1.483983 0.000000 13 C 2.495171 1.343096 0.000000 14 C 3.892953 2.525029 1.471186 0.000000 15 C 4.552656 3.069779 2.535740 1.407568 0.000000 16 C 5.939552 4.457488 3.804023 2.435391 1.391684 17 C 6.681080 5.246497 4.294005 2.823753 2.421710 18 C 6.261292 4.954690 3.769054 2.440919 2.788541 19 C 4.959856 3.749344 2.475356 1.406079 2.409730 20 H 4.965510 4.001408 2.661454 2.154887 3.396288 21 H 7.109504 5.882839 4.626424 3.420296 3.875401 22 H 7.760522 6.317240 5.380539 3.910349 3.405970 23 H 6.602553 5.128086 4.680171 3.415313 2.147283 24 H 4.229825 2.800766 2.775319 2.164645 1.086251 25 H 2.690403 2.087178 1.090371 2.166805 3.461915 26 H 2.199002 1.091406 2.109105 2.788978 2.796928 27 H 1.091411 2.199146 3.024052 4.412768 5.108417 28 H 2.087021 2.690019 3.529937 4.702710 5.261158 29 H 4.002546 4.965888 5.744087 6.953649 7.569884 30 H 5.883758 7.109824 7.912880 9.229735 9.915785 16 17 18 19 20 16 C 0.000000 17 C 1.398222 0.000000 18 C 2.411649 1.395018 0.000000 19 C 2.779741 2.416150 1.394023 0.000000 20 H 3.867482 3.399578 2.151249 1.087743 0.000000 21 H 3.400189 2.156893 1.086887 2.151346 2.471859 22 H 2.160230 1.086599 2.158375 3.402901 4.298792 23 H 1.087003 2.157702 3.398425 3.866724 4.954466 24 H 2.142572 3.399306 3.874648 3.400550 4.302468 25 H 4.601339 4.827028 4.007922 2.615363 2.334888 26 H 4.149387 5.176077 5.176871 4.166237 4.652012 27 H 6.478104 7.184992 6.719478 5.406282 5.336636 28 H 6.550537 7.279060 6.898587 5.683920 5.691623 29 H 8.825270 9.491659 9.022911 7.795433 7.636511 30 H 11.211617 11.862420 11.312294 10.025875 9.742728 21 22 23 24 25 21 H 0.000000 22 H 2.490561 0.000000 23 H 4.301557 2.488877 0.000000 24 H 4.961523 4.293542 2.457435 0.000000 25 H 4.669581 5.891946 5.563158 3.837544 0.000000 26 H 6.194775 6.192353 4.617014 2.171464 3.062490 27 H 7.530352 8.260792 7.146580 4.799305 3.047187 28 H 7.713312 8.313115 7.156142 4.932865 3.734539 29 H 9.743055 10.507120 9.419395 7.239648 5.712145 30 H 11.983362 12.897034 11.818229 9.558431 7.729286 26 27 28 29 30 26 H 0.000000 27 H 2.891629 0.000000 28 H 3.044874 3.062377 0.000000 29 H 5.325007 4.654497 2.332691 0.000000 30 H 7.521680 6.197042 4.668065 2.471756 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3597475 0.1442327 0.1441968 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8963951749 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000600 0.000874 0.000260 Rot= 1.000000 -0.000037 -0.000049 0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101515548 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018344 0.000031669 0.000039406 2 6 -0.000018296 0.000009570 -0.000031317 3 6 0.000009629 -0.000011191 -0.000018155 4 6 -0.000010819 0.000008811 0.000022793 5 6 -0.000005300 0.000006966 -0.000040143 6 6 0.000030987 -0.000033540 0.000014225 7 1 -0.000010522 0.000010507 -0.000004532 8 1 -0.000005404 0.000001973 0.000001485 9 1 0.000002168 0.000009412 -0.000032639 10 6 0.001043588 0.000850144 -0.000138010 11 6 -0.001032219 -0.001712117 0.000333537 12 6 -0.001050479 0.001691218 -0.000439166 13 6 0.001049805 -0.000814413 0.000245570 14 6 -0.000041902 -0.000053609 -0.000007035 15 6 0.000002881 0.000030441 0.000046646 16 6 0.000050107 0.000014139 -0.000033900 17 6 -0.000049444 -0.000044705 -0.000005538 18 6 0.000017452 0.000033510 0.000059340 19 6 0.000032938 0.000004169 -0.000071566 20 1 -0.000009002 -0.000005009 0.000010150 21 1 -0.000002757 -0.000006408 -0.000007801 22 1 0.000009134 0.000001615 0.000001159 23 1 -0.000006409 0.000000709 0.000001135 24 1 0.000004586 -0.000003910 -0.000016229 25 1 0.000002612 -0.000009308 0.000003781 26 1 -0.000003527 -0.000006573 0.000020488 27 1 -0.000013733 0.000009837 0.000045084 28 1 0.000010918 -0.000001109 0.000006823 29 1 0.000004189 -0.000004425 0.000013782 30 1 0.000007162 -0.000008374 -0.000019372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712117 RMS 0.000364600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414081 RMS 0.000167466 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.85D-06 DEPred=-3.16D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.0798D+00 8.3858D-02 Trust test= 9.04D-01 RLast= 2.80D-02 DXMaxT set to 6.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00037 0.00098 0.00681 0.01794 0.01890 Eigenvalues --- 0.02011 0.02027 0.02059 0.02066 0.02104 Eigenvalues --- 0.02111 0.02122 0.02140 0.02147 0.02168 Eigenvalues --- 0.02186 0.02280 0.02322 0.02388 0.02477 Eigenvalues --- 0.02552 0.02611 0.02721 0.02794 0.02868 Eigenvalues --- 0.03071 0.13113 0.13629 0.14152 0.14623 Eigenvalues --- 0.15204 0.15479 0.15641 0.15924 0.15976 Eigenvalues --- 0.15996 0.16002 0.16017 0.16069 0.16097 Eigenvalues --- 0.16575 0.19425 0.20799 0.21598 0.21934 Eigenvalues --- 0.22088 0.22187 0.22383 0.23124 0.23174 Eigenvalues --- 0.24635 0.27072 0.34587 0.34789 0.35005 Eigenvalues --- 0.35024 0.35078 0.35093 0.35147 0.35170 Eigenvalues --- 0.35185 0.35189 0.35207 0.35245 0.35275 Eigenvalues --- 0.35394 0.35777 0.36907 0.38162 0.39099 Eigenvalues --- 0.41418 0.41746 0.42208 0.42685 0.44649 Eigenvalues --- 0.45333 0.45536 0.46365 0.46716 0.47070 Eigenvalues --- 0.47933 0.56644 0.580071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.72085080D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91914 0.08086 Iteration 1 RMS(Cart)= 0.01287688 RMS(Int)= 0.00004765 Iteration 2 RMS(Cart)= 0.00007929 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.00001 0.00002 -0.00012 -0.00010 2.63443 R2 2.63588 0.00001 -0.00003 0.00015 0.00012 2.63599 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65688 0.00002 -0.00002 0.00014 0.00012 2.65700 R5 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05554 R6 2.66024 0.00001 0.00001 -0.00005 -0.00004 2.66020 R7 2.78004 0.00005 0.00001 0.00006 0.00007 2.78010 R8 2.62962 0.00002 -0.00002 0.00014 0.00013 2.62974 R9 2.05266 -0.00002 0.00000 -0.00005 -0.00004 2.05261 R10 2.64268 -0.00003 0.00003 -0.00015 -0.00013 2.64256 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R12 2.05339 0.00000 0.00000 0.00001 0.00001 2.05340 R13 2.53806 0.00003 -0.00005 0.00020 0.00015 2.53821 R14 2.06044 -0.00001 0.00000 -0.00001 -0.00001 2.06043 R15 2.80432 -0.00001 0.00008 -0.00017 -0.00009 2.80423 R16 2.06247 -0.00003 0.00001 -0.00011 -0.00010 2.06237 R17 2.53808 0.00000 -0.00006 0.00018 0.00012 2.53820 R18 2.06246 0.00000 0.00000 -0.00002 -0.00002 2.06244 R19 2.78014 -0.00003 0.00002 -0.00010 -0.00008 2.78005 R20 2.06050 0.00000 -0.00001 0.00003 0.00002 2.06053 R21 2.65992 0.00003 -0.00003 0.00020 0.00017 2.66009 R22 2.65711 -0.00003 0.00003 -0.00022 -0.00019 2.65691 R23 2.62990 -0.00003 0.00002 -0.00015 -0.00013 2.62977 R24 2.05272 0.00001 0.00000 0.00001 0.00002 2.05273 R25 2.64226 0.00004 -0.00001 0.00017 0.00015 2.64241 R26 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R27 2.63620 -0.00002 0.00002 -0.00017 -0.00015 2.63606 R28 2.05337 0.00000 0.00000 0.00001 0.00001 2.05338 R29 2.63432 0.00004 -0.00004 0.00026 0.00022 2.63454 R30 2.05392 0.00000 0.00000 -0.00001 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00001 0.00001 2.05554 A1 2.09536 0.00000 0.00001 -0.00004 -0.00003 2.09533 A2 2.08991 0.00002 -0.00002 0.00026 0.00024 2.09016 A3 2.09791 -0.00002 0.00002 -0.00022 -0.00021 2.09770 A4 2.11730 0.00001 0.00002 -0.00007 -0.00005 2.11726 A5 2.08860 0.00001 -0.00002 0.00018 0.00016 2.08876 A6 2.07728 -0.00002 -0.00001 -0.00011 -0.00011 2.07717 A7 2.05697 -0.00002 -0.00003 0.00010 0.00006 2.05703 A8 2.07125 -0.00006 -0.00006 -0.00007 -0.00013 2.07112 A9 2.15497 0.00007 0.00010 -0.00003 0.00007 2.15503 A10 2.11027 0.00000 0.00002 -0.00005 -0.00004 2.11023 A11 2.09212 0.00002 0.00002 0.00004 0.00007 2.09219 A12 2.08079 -0.00003 -0.00004 0.00000 -0.00004 2.08075 A13 2.10229 0.00000 0.00001 -0.00007 -0.00005 2.10223 A14 2.08700 0.00000 0.00001 -0.00002 -0.00002 2.08698 A15 2.09390 0.00000 -0.00002 0.00009 0.00007 2.09396 A16 2.08417 0.00001 -0.00003 0.00013 0.00010 2.08427 A17 2.10064 -0.00002 0.00003 -0.00021 -0.00018 2.10046 A18 2.09837 0.00001 0.00000 0.00008 0.00008 2.09845 A19 2.22616 0.00012 0.00011 0.00026 0.00037 2.22653 A20 2.00217 -0.00005 -0.00007 0.00005 -0.00002 2.00214 A21 2.05483 -0.00007 -0.00004 -0.00032 -0.00036 2.05447 A22 2.16125 -0.00002 -0.00004 -0.00033 -0.00037 2.16088 A23 2.08938 0.00006 0.00006 0.00020 0.00026 2.08964 A24 2.03245 -0.00003 -0.00001 0.00008 0.00007 2.03252 A25 2.16139 0.00002 -0.00002 0.00007 0.00005 2.16144 A26 2.03224 0.00001 0.00001 0.00017 0.00017 2.03241 A27 2.08943 -0.00002 0.00002 -0.00027 -0.00025 2.08919 A28 2.22584 -0.00004 0.00001 -0.00014 -0.00013 2.22572 A29 2.05502 0.00002 -0.00002 0.00016 0.00014 2.05517 A30 2.00227 0.00001 0.00001 -0.00002 -0.00001 2.00226 A31 2.15503 -0.00004 0.00003 -0.00026 -0.00023 2.15480 A32 2.07147 0.00003 -0.00003 0.00023 0.00020 2.07167 A33 2.05668 0.00001 0.00000 0.00004 0.00004 2.05672 A34 2.11045 0.00001 0.00000 0.00006 0.00006 2.11050 A35 2.09271 -0.00002 0.00003 -0.00022 -0.00019 2.09251 A36 2.08001 0.00001 -0.00002 0.00016 0.00014 2.08015 A37 2.10242 -0.00001 0.00000 -0.00009 -0.00008 2.10234 A38 2.08666 0.00001 -0.00001 0.00013 0.00012 2.08678 A39 2.09409 0.00000 0.00001 -0.00004 -0.00004 2.09406 A40 2.08389 0.00000 0.00000 0.00003 0.00003 2.08392 A41 2.09879 -0.00001 0.00002 -0.00017 -0.00015 2.09864 A42 2.10049 0.00001 -0.00002 0.00015 0.00012 2.10062 A43 2.09550 0.00001 -0.00001 0.00006 0.00005 2.09555 A44 2.09766 0.00001 -0.00002 0.00011 0.00010 2.09775 A45 2.09003 -0.00001 0.00002 -0.00017 -0.00015 2.08988 A46 2.11741 -0.00001 0.00001 -0.00010 -0.00009 2.11733 A47 2.07706 0.00002 -0.00003 0.00028 0.00024 2.07730 A48 2.08871 -0.00001 0.00003 -0.00018 -0.00015 2.08856 D1 -0.00172 0.00000 -0.00001 -0.00062 -0.00064 -0.00236 D2 -3.14051 0.00000 0.00003 -0.00007 -0.00004 -3.14054 D3 3.14041 0.00000 -0.00004 -0.00029 -0.00033 3.14008 D4 0.00162 0.00000 0.00001 0.00026 0.00027 0.00189 D5 -0.00132 0.00000 -0.00006 -0.00038 -0.00043 -0.00175 D6 -3.14045 0.00000 0.00001 0.00037 0.00038 -3.14007 D7 3.13974 0.00000 -0.00003 -0.00071 -0.00074 3.13900 D8 0.00061 0.00000 0.00003 0.00004 0.00007 0.00068 D9 0.00463 0.00000 0.00008 0.00164 0.00172 0.00635 D10 -3.13626 0.00000 0.00006 0.00107 0.00112 -3.13513 D11 -3.13975 0.00000 0.00003 0.00110 0.00113 -3.13862 D12 0.00255 0.00000 0.00001 0.00052 0.00053 0.00308 D13 -0.00463 0.00000 -0.00007 -0.00171 -0.00178 -0.00641 D14 3.13172 -0.00001 -0.00008 -0.00383 -0.00391 3.12780 D15 3.13622 0.00000 -0.00005 -0.00110 -0.00115 3.13507 D16 -0.01061 0.00000 -0.00006 -0.00323 -0.00329 -0.01390 D17 3.06852 -0.00001 -0.00077 -0.02245 -0.02322 3.04530 D18 -0.06457 -0.00001 -0.00065 -0.02074 -0.02140 -0.08596 D19 -0.07233 -0.00001 -0.00079 -0.02306 -0.02386 -0.09618 D20 3.07777 -0.00001 -0.00067 -0.02135 -0.02203 3.05574 D21 0.00175 0.00000 0.00000 0.00076 0.00076 0.00251 D22 3.14060 0.00000 0.00002 -0.00020 -0.00018 3.14042 D23 -3.13464 0.00000 0.00001 0.00287 0.00288 -3.13175 D24 0.00422 0.00001 0.00003 0.00191 0.00194 0.00616 D25 0.00130 0.00000 0.00006 0.00031 0.00037 0.00167 D26 3.14043 0.00000 0.00000 -0.00044 -0.00044 3.13999 D27 -3.13755 0.00000 0.00004 0.00127 0.00132 -3.13623 D28 0.00159 0.00000 -0.00002 0.00052 0.00050 0.00209 D29 -3.13693 -0.00036 -0.00032 0.00097 0.00066 -3.13627 D30 -0.01157 0.00035 0.00021 -0.00242 -0.00221 -0.01378 D31 -0.00406 -0.00036 -0.00044 -0.00078 -0.00122 -0.00528 D32 3.12130 0.00035 0.00009 -0.00417 -0.00408 3.11722 D33 1.75929 0.00141 0.00000 0.00000 0.00000 1.75929 D34 -1.36514 0.00072 -0.00058 0.00229 0.00171 -1.36344 D35 -1.36655 0.00072 -0.00051 0.00329 0.00278 -1.36378 D36 1.79220 0.00002 -0.00110 0.00558 0.00448 1.79668 D37 -3.13776 -0.00036 -0.00037 0.00185 0.00148 -3.13628 D38 -0.00687 -0.00036 -0.00037 0.00234 0.00196 -0.00491 D39 -0.01386 0.00036 0.00023 -0.00050 -0.00027 -0.01414 D40 3.11703 0.00037 0.00023 -0.00002 0.00021 3.11724 D41 -0.10122 0.00000 0.00027 0.00370 0.00397 -0.09725 D42 3.04103 0.00000 0.00028 0.00339 0.00367 3.04470 D43 3.05080 0.00000 0.00027 0.00323 0.00350 3.05430 D44 -0.09014 0.00000 0.00028 0.00292 0.00320 -0.08694 D45 3.13584 0.00000 0.00007 -0.00012 -0.00005 3.13579 D46 -0.01325 0.00000 0.00000 0.00031 0.00031 -0.01294 D47 -0.00640 0.00000 0.00006 0.00019 0.00025 -0.00615 D48 3.12769 0.00000 0.00000 0.00062 0.00061 3.12831 D49 -3.13579 0.00000 0.00001 -0.00005 -0.00004 -3.13584 D50 0.00260 0.00000 -0.00001 0.00001 -0.00001 0.00259 D51 0.00641 0.00000 0.00002 -0.00034 -0.00033 0.00609 D52 -3.13838 0.00000 -0.00001 -0.00028 -0.00029 -3.13867 D53 0.00245 0.00000 -0.00010 0.00008 -0.00002 0.00242 D54 3.14011 0.00000 -0.00002 0.00025 0.00023 3.14034 D55 -3.13170 0.00000 -0.00004 -0.00035 -0.00039 -3.13209 D56 0.00597 0.00000 0.00004 -0.00018 -0.00013 0.00583 D57 0.00171 0.00000 0.00007 -0.00020 -0.00013 0.00158 D58 3.14004 0.00000 0.00004 0.00002 0.00006 3.14010 D59 -3.13594 0.00000 -0.00002 -0.00037 -0.00038 -3.13632 D60 0.00240 0.00000 -0.00005 -0.00015 -0.00020 0.00220 D61 -0.00171 0.00000 0.00001 0.00004 0.00005 -0.00166 D62 3.13895 0.00000 -0.00005 0.00032 0.00028 3.13923 D63 -3.14005 0.00000 0.00004 -0.00017 -0.00013 -3.14018 D64 0.00062 0.00000 -0.00001 0.00011 0.00009 0.00071 D65 -0.00244 0.00000 -0.00005 0.00023 0.00018 -0.00226 D66 -3.14081 0.00000 -0.00002 0.00017 0.00015 -3.14067 D67 3.14007 0.00000 0.00000 -0.00005 -0.00004 3.14003 D68 0.00170 0.00000 0.00003 -0.00011 -0.00008 0.00162 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.049497 0.001800 NO RMS Displacement 0.012880 0.001200 NO Predicted change in Energy=-5.606762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363204 0.859302 -0.135541 2 6 0 0.412919 1.045886 1.245101 3 6 0 1.277295 0.287557 2.054235 4 6 0 2.100781 -0.665028 1.424856 5 6 0 2.052400 -0.852686 0.046817 6 6 0 1.182906 -0.092712 -0.741781 7 1 0 1.149081 -0.241122 -1.817681 8 1 0 2.698755 -1.593541 -0.416771 9 1 0 2.790208 -1.259827 2.017077 10 6 0 1.276397 0.526853 3.505810 11 6 0 1.945698 -0.156328 4.448883 12 6 0 1.878451 0.155093 5.898212 13 6 0 1.126745 -0.529114 6.776206 14 6 0 0.994673 -0.288425 8.221502 15 6 0 1.756515 0.665527 8.922269 16 6 0 1.583230 0.854383 10.290075 17 6 0 0.646649 0.094324 10.997449 18 6 0 -0.113742 -0.858960 10.320017 19 6 0 0.061130 -1.046721 8.949692 20 1 0 -0.535910 -1.791277 8.427798 21 1 0 -0.843845 -1.458411 10.857538 22 1 0 0.515150 0.243668 12.065677 23 1 0 2.184287 1.596388 10.809425 24 1 0 2.496196 1.261071 8.394859 25 1 0 0.529529 -1.358190 6.395544 26 1 0 2.470958 1.005243 6.240735 27 1 0 2.569217 -1.004971 4.162366 28 1 0 0.645037 1.354158 3.831050 29 1 0 -0.229700 1.789281 1.711568 30 1 0 -0.315534 1.458579 -0.736788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394080 0.000000 3 C 2.440814 1.406025 0.000000 4 C 2.788835 2.410067 1.407716 0.000000 5 C 2.411958 2.779993 2.435296 1.391599 0.000000 6 C 1.394908 2.415986 2.823335 2.421644 1.398381 7 H 2.158270 3.402788 3.909946 3.405801 2.160174 8 H 3.398577 3.866969 3.415399 2.147394 1.086994 9 H 3.874897 3.400554 2.164413 1.086195 2.142906 10 C 3.768804 2.475034 1.471168 2.535855 3.803937 11 C 4.955072 3.749526 2.525497 3.070434 4.458080 12 C 6.260836 4.959107 3.892955 4.553344 5.940093 13 C 7.091047 5.795109 4.794437 5.440971 6.800456 14 C 8.459090 7.126639 6.200550 6.896354 8.262121 15 C 9.166394 7.803129 6.895100 7.622341 9.009226 16 C 10.496760 9.122382 8.260990 9.009360 10.395121 17 C 11.162840 9.801448 8.967504 9.712139 11.081033 18 C 10.606536 9.287621 8.460062 9.168730 10.499088 19 C 9.287929 7.991462 7.127880 7.805704 9.124910 20 H 9.009148 7.780804 6.944895 7.567150 8.821629 21 H 11.299405 10.012487 9.222028 9.913414 11.208337 22 H 12.217685 10.850754 10.040507 10.796621 12.166270 23 H 11.119889 9.742540 8.898822 9.653554 11.038527 24 H 8.802204 7.450193 6.529699 7.242040 8.622918 25 H 6.899276 5.685089 4.702616 5.258996 6.548358 26 H 6.717204 5.403104 4.412107 5.110727 6.480101 27 H 5.178225 4.167262 2.789966 2.798027 4.150667 28 H 4.007263 2.614582 2.166670 3.462090 4.601222 29 H 2.151327 1.087743 2.154908 3.396613 3.867734 30 H 1.086884 2.151475 3.420264 3.875693 3.400456 6 7 8 9 10 6 C 0.000000 7 H 1.086614 0.000000 8 H 2.157758 2.488589 0.000000 9 H 3.399541 4.293766 2.458321 0.000000 10 C 4.293557 5.380107 4.680365 2.774920 0.000000 11 C 5.246799 6.317564 5.129061 2.800820 1.343163 12 C 6.680921 7.760411 6.603759 4.230427 2.494847 13 C 7.530852 8.598740 7.439297 5.094150 3.439906 14 C 8.967396 10.040482 8.900954 6.531651 4.793933 15 C 9.710706 10.795254 9.654474 7.242733 5.439464 16 C 11.079671 12.164965 11.039624 8.623757 6.799094 17 C 11.752960 12.829361 11.719404 9.331433 7.530492 18 C 11.163862 12.218845 11.123326 8.805251 7.091289 19 C 9.802712 10.852140 9.746112 7.453485 5.795590 20 H 9.482649 10.498191 9.419584 7.241743 5.734470 21 H 11.853990 12.888551 11.818559 9.560311 7.904721 22 H 12.829266 13.906277 12.804491 10.412049 8.598315 23 H 11.716919 12.802027 11.681944 9.264475 7.437134 24 H 9.329290 10.409961 9.264700 6.864217 5.092130 25 H 7.278032 8.311964 7.153221 4.928623 3.530122 26 H 7.184715 8.260682 7.150382 4.803307 3.022524 27 H 5.177329 6.193644 4.618625 2.171648 2.109250 28 H 4.826336 5.891277 5.563332 3.837340 1.090334 29 H 3.399452 4.298741 4.954711 4.302353 2.661081 30 H 2.156815 2.490465 4.301603 4.961768 4.626229 11 12 13 14 15 11 C 0.000000 12 C 1.483934 0.000000 13 C 2.495213 1.343159 0.000000 14 C 3.892885 2.524965 1.471141 0.000000 15 C 4.552188 3.069255 2.535619 1.407658 0.000000 16 C 5.939061 4.456974 3.803909 2.435448 1.391614 17 C 6.680873 5.246260 4.293956 2.823738 2.421662 18 C 6.261406 4.954745 3.769112 2.440873 2.788481 19 C 4.960007 3.749472 2.475377 1.405979 2.409746 20 H 4.966206 4.002037 2.661810 2.154950 3.396410 21 H 7.109700 5.882959 4.626455 3.420191 3.875339 22 H 7.760285 6.316966 5.380497 3.910339 3.405873 23 H 6.601926 5.127463 4.680065 3.415413 2.147289 24 H 4.228805 2.799650 2.774923 2.164616 1.086260 25 H 2.690631 2.087332 1.090384 2.166767 3.461974 26 H 2.199064 1.091394 2.109002 2.788625 2.795793 27 H 1.091358 2.199106 3.023131 4.412393 5.109571 28 H 2.086865 2.689280 3.528838 4.700680 5.256434 29 H 4.001330 4.964157 5.732839 6.942275 7.563205 30 H 5.883220 7.108859 7.904187 9.220609 9.910585 16 17 18 19 20 16 C 0.000000 17 C 1.398303 0.000000 18 C 2.411671 1.394941 0.000000 19 C 2.779859 2.416221 1.394140 0.000000 20 H 3.867603 3.399565 2.151263 1.087747 0.000000 21 H 3.400254 2.156880 1.086886 2.151360 2.471692 22 H 2.160216 1.086604 2.158385 3.403029 4.298825 23 H 1.086998 2.157749 3.398410 3.866837 4.954583 24 H 2.142603 3.399352 3.874602 3.400484 4.302509 25 H 4.601428 4.827115 4.008057 2.615355 2.335119 26 H 4.148249 5.175345 5.176531 4.166086 4.652421 27 H 6.479057 7.184919 6.718352 5.404695 5.334229 28 H 6.545914 7.276294 6.897850 5.683807 5.693724 29 H 8.817682 9.479896 9.007331 7.779326 7.617211 30 H 11.205448 11.852396 11.298878 10.012307 9.726241 21 22 23 24 25 21 H 0.000000 22 H 2.490691 0.000000 23 H 4.301592 2.488783 0.000000 24 H 4.961476 4.293549 2.457611 0.000000 25 H 4.669646 5.892077 5.563282 3.837391 0.000000 26 H 6.194544 6.191537 4.615686 2.169408 3.062504 27 H 7.528607 8.260788 7.148330 4.801486 3.045024 28 H 7.713550 8.310184 7.150223 4.925831 3.734542 29 H 9.724888 10.495299 9.414645 7.237119 5.694087 30 H 11.967303 12.886783 11.814530 9.556768 7.714822 26 27 28 29 30 26 H 0.000000 27 H 2.893136 0.000000 28 H 3.043405 3.062307 0.000000 29 H 5.331193 4.652761 2.333816 0.000000 30 H 7.527010 6.196175 4.668912 2.472080 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3569433 0.1443355 0.1441652 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9061947099 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001619 -0.000883 -0.000332 Rot= 1.000000 0.000014 0.000071 -0.000113 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101515523 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008887 0.000002328 0.000010186 2 6 -0.000002487 0.000002868 -0.000000367 3 6 0.000017095 -0.000011082 0.000000934 4 6 -0.000006179 0.000019021 0.000019843 5 6 0.000000390 0.000012942 -0.000012790 6 6 -0.000005103 -0.000011198 -0.000007415 7 1 -0.000002201 0.000002873 -0.000001382 8 1 -0.000002070 0.000002805 -0.000001942 9 1 -0.000007191 -0.000004913 0.000025563 10 6 0.001100312 0.000869315 -0.000106206 11 6 -0.001134295 -0.001770696 0.000276211 12 6 -0.001118630 0.001758792 -0.000388211 13 6 0.001103880 -0.000855962 0.000202617 14 6 0.000025821 0.000011603 -0.000005549 15 6 -0.000014609 0.000007546 0.000004412 16 6 0.000012266 -0.000013595 -0.000009546 17 6 -0.000005932 0.000002010 0.000004214 18 6 -0.000004561 0.000000103 -0.000020961 19 6 -0.000001164 -0.000005357 0.000036330 20 1 0.000003846 -0.000001457 -0.000002852 21 1 0.000003174 -0.000006391 0.000002879 22 1 -0.000001008 -0.000008214 -0.000002021 23 1 0.000001771 -0.000001051 -0.000001200 24 1 0.000002861 -0.000001285 0.000011764 25 1 0.000004366 0.000005621 -0.000005071 26 1 0.000005050 -0.000007070 -0.000001868 27 1 0.000025210 0.000001343 -0.000034275 28 1 -0.000005000 0.000000636 0.000003946 29 1 -0.000001999 -0.000001628 0.000002109 30 1 -0.000002502 0.000000092 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770696 RMS 0.000379650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468082 RMS 0.000173308 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.51D-08 DEPred=-5.61D-07 R=-4.48D-02 Trust test=-4.48D-02 RLast= 4.71D-02 DXMaxT set to 3.21D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00071 0.00095 0.00617 0.01794 0.01890 Eigenvalues --- 0.02010 0.02027 0.02060 0.02068 0.02104 Eigenvalues --- 0.02111 0.02123 0.02140 0.02148 0.02168 Eigenvalues --- 0.02186 0.02283 0.02327 0.02387 0.02481 Eigenvalues --- 0.02555 0.02627 0.02720 0.02805 0.02869 Eigenvalues --- 0.03064 0.13069 0.13594 0.13801 0.14647 Eigenvalues --- 0.15171 0.15554 0.15641 0.15924 0.15979 Eigenvalues --- 0.16000 0.16002 0.16017 0.16065 0.16115 Eigenvalues --- 0.16523 0.19602 0.21056 0.21645 0.21988 Eigenvalues --- 0.22087 0.22325 0.22390 0.23134 0.23287 Eigenvalues --- 0.25105 0.26877 0.34593 0.34650 0.34918 Eigenvalues --- 0.35021 0.35075 0.35085 0.35150 0.35171 Eigenvalues --- 0.35183 0.35186 0.35198 0.35232 0.35267 Eigenvalues --- 0.35392 0.35451 0.36941 0.38128 0.39237 Eigenvalues --- 0.41523 0.41747 0.42281 0.42708 0.44688 Eigenvalues --- 0.45339 0.45562 0.46356 0.46704 0.47086 Eigenvalues --- 0.47940 0.56691 0.585401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.28644515D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45785 0.51035 0.03180 Iteration 1 RMS(Cart)= 0.00675964 RMS(Int)= 0.00001399 Iteration 2 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 0.00000 0.00006 -0.00003 0.00003 2.63446 R2 2.63599 0.00001 -0.00007 0.00004 -0.00003 2.63596 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65700 -0.00001 -0.00007 0.00003 -0.00004 2.65696 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66020 -0.00003 0.00003 -0.00004 -0.00001 2.66019 R7 2.78010 -0.00003 -0.00003 0.00003 -0.00001 2.78010 R8 2.62974 0.00001 -0.00007 0.00005 -0.00002 2.62972 R9 2.05261 0.00001 0.00002 -0.00001 0.00001 2.05263 R10 2.64256 0.00000 0.00008 -0.00005 0.00003 2.64258 R11 2.05412 0.00000 0.00000 -0.00001 0.00000 2.05412 R12 2.05340 0.00000 -0.00001 0.00001 0.00000 2.05340 R13 2.53821 -0.00006 -0.00010 0.00000 -0.00011 2.53810 R14 2.06043 0.00000 0.00000 0.00000 0.00000 2.06044 R15 2.80423 0.00002 0.00008 -0.00002 0.00007 2.80429 R16 2.06237 0.00002 0.00006 -0.00001 0.00004 2.06241 R17 2.53820 -0.00005 -0.00009 -0.00002 -0.00011 2.53809 R18 2.06244 0.00000 0.00001 0.00000 0.00001 2.06244 R19 2.78005 0.00002 0.00005 -0.00001 0.00004 2.78009 R20 2.06053 -0.00001 -0.00002 0.00000 -0.00001 2.06052 R21 2.66009 0.00000 -0.00010 0.00006 -0.00004 2.66005 R22 2.65691 0.00002 0.00012 -0.00006 0.00005 2.65697 R23 2.62977 -0.00001 0.00008 -0.00006 0.00002 2.62979 R24 2.05273 0.00000 -0.00001 0.00001 0.00000 2.05273 R25 2.64241 0.00001 -0.00009 0.00007 -0.00002 2.64239 R26 2.05413 0.00000 0.00001 0.00000 0.00000 2.05413 R27 2.63606 -0.00001 0.00009 -0.00006 0.00003 2.63608 R28 2.05338 0.00000 -0.00001 0.00000 -0.00001 2.05338 R29 2.63454 -0.00002 -0.00013 0.00006 -0.00007 2.63447 R30 2.05392 0.00000 0.00000 0.00000 0.00001 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09533 0.00001 0.00002 0.00001 0.00003 2.09536 A2 2.09016 0.00000 -0.00014 0.00010 -0.00004 2.09012 A3 2.09770 0.00000 0.00012 -0.00011 0.00001 2.09771 A4 2.11726 -0.00001 0.00004 -0.00002 0.00002 2.11727 A5 2.08876 0.00001 -0.00009 0.00007 -0.00002 2.08874 A6 2.07717 0.00000 0.00006 -0.00005 0.00001 2.07717 A7 2.05703 0.00002 -0.00005 0.00002 -0.00003 2.05700 A8 2.07112 0.00004 0.00005 -0.00002 0.00003 2.07114 A9 2.15503 -0.00006 0.00000 0.00001 0.00001 2.15504 A10 2.11023 0.00000 0.00003 0.00000 0.00003 2.11026 A11 2.09219 -0.00002 -0.00003 0.00001 -0.00002 2.09216 A12 2.08075 0.00002 0.00001 -0.00001 0.00000 2.08075 A13 2.10223 0.00000 0.00003 -0.00002 0.00002 2.10225 A14 2.08698 0.00000 0.00001 0.00000 0.00001 2.08700 A15 2.09396 0.00000 -0.00004 0.00002 -0.00003 2.09394 A16 2.08427 -0.00001 -0.00006 0.00002 -0.00005 2.08422 A17 2.10046 0.00000 0.00011 -0.00007 0.00004 2.10050 A18 2.09845 0.00000 -0.00004 0.00005 0.00001 2.09846 A19 2.22653 -0.00009 -0.00016 0.00007 -0.00009 2.22644 A20 2.00214 0.00005 -0.00002 0.00001 0.00000 2.00214 A21 2.05447 0.00004 0.00018 -0.00008 0.00010 2.05457 A22 2.16088 0.00001 0.00018 -0.00002 0.00016 2.16104 A23 2.08964 -0.00002 -0.00012 0.00008 -0.00004 2.08960 A24 2.03252 0.00002 -0.00004 -0.00005 -0.00009 2.03242 A25 2.16144 0.00000 -0.00003 0.00008 0.00004 2.16148 A26 2.03241 0.00000 -0.00009 0.00004 -0.00005 2.03236 A27 2.08919 0.00002 0.00014 -0.00011 0.00003 2.08921 A28 2.22572 0.00003 0.00007 -0.00006 0.00001 2.22573 A29 2.05517 -0.00002 -0.00009 0.00004 -0.00005 2.05512 A30 2.00226 -0.00001 0.00001 0.00002 0.00003 2.00229 A31 2.15480 0.00004 0.00014 -0.00006 0.00007 2.15487 A32 2.07167 -0.00003 -0.00012 0.00006 -0.00006 2.07161 A33 2.05672 -0.00001 -0.00002 0.00001 -0.00001 2.05670 A34 2.11050 0.00000 -0.00003 0.00001 -0.00002 2.11048 A35 2.09251 0.00001 0.00011 -0.00006 0.00006 2.09257 A36 2.08015 -0.00001 -0.00008 0.00004 -0.00004 2.08010 A37 2.10234 0.00001 0.00005 -0.00002 0.00002 2.10236 A38 2.08678 -0.00001 -0.00007 0.00004 -0.00003 2.08675 A39 2.09406 0.00000 0.00002 -0.00001 0.00001 2.09407 A40 2.08392 0.00000 -0.00001 0.00001 0.00000 2.08391 A41 2.09864 0.00001 0.00009 -0.00004 0.00005 2.09869 A42 2.10062 0.00000 -0.00008 0.00003 -0.00004 2.10058 A43 2.09555 0.00000 -0.00003 0.00001 -0.00002 2.09553 A44 2.09775 0.00000 -0.00006 0.00004 -0.00001 2.09774 A45 2.08988 0.00000 0.00009 -0.00006 0.00003 2.08991 A46 2.11733 0.00001 0.00005 -0.00002 0.00003 2.11736 A47 2.07730 -0.00001 -0.00014 0.00008 -0.00007 2.07723 A48 2.08856 0.00000 0.00009 -0.00006 0.00004 2.08859 D1 -0.00236 0.00000 0.00034 0.00009 0.00043 -0.00193 D2 -3.14054 0.00000 0.00003 0.00005 0.00008 -3.14046 D3 3.14008 0.00000 0.00016 0.00004 0.00020 3.14028 D4 0.00189 0.00000 -0.00014 0.00000 -0.00015 0.00174 D5 -0.00175 0.00000 0.00021 -0.00006 0.00015 -0.00160 D6 -3.14007 0.00000 -0.00020 -0.00007 -0.00027 -3.14034 D7 3.13900 0.00000 0.00039 -0.00001 0.00038 3.13938 D8 0.00068 0.00000 -0.00003 -0.00002 -0.00004 0.00064 D9 0.00635 0.00000 -0.00090 -0.00007 -0.00097 0.00538 D10 -3.13513 0.00000 -0.00059 -0.00007 -0.00066 -3.13579 D11 -3.13862 0.00000 -0.00060 -0.00003 -0.00063 -3.13925 D12 0.00308 0.00000 -0.00028 -0.00003 -0.00031 0.00276 D13 -0.00641 0.00000 0.00094 0.00002 0.00096 -0.00545 D14 3.12780 0.00001 0.00209 0.00007 0.00216 3.12996 D15 3.13507 0.00000 0.00060 0.00003 0.00063 3.13570 D16 -0.01390 0.00001 0.00176 0.00007 0.00183 -0.01207 D17 3.04530 0.00001 0.01229 0.00079 0.01308 3.05838 D18 -0.08596 0.00001 0.01134 0.00064 0.01198 -0.07399 D19 -0.09618 0.00001 0.01262 0.00079 0.01341 -0.08277 D20 3.05574 0.00001 0.01168 0.00063 0.01231 3.06805 D21 0.00251 0.00000 -0.00041 0.00000 -0.00041 0.00209 D22 3.14042 0.00000 0.00011 0.00008 0.00018 3.14061 D23 -3.13175 -0.00001 -0.00156 -0.00005 -0.00161 -3.13336 D24 0.00616 0.00000 -0.00104 0.00003 -0.00101 0.00516 D25 0.00167 0.00000 -0.00018 0.00002 -0.00015 0.00152 D26 3.13999 0.00000 0.00024 0.00003 0.00026 3.14026 D27 -3.13623 0.00000 -0.00070 -0.00006 -0.00075 -3.13698 D28 0.00209 0.00000 -0.00028 -0.00006 -0.00034 0.00175 D29 -3.13627 -0.00038 -0.00048 -0.00005 -0.00053 -3.13680 D30 -0.01378 0.00038 0.00128 0.00003 0.00131 -0.01247 D31 -0.00528 -0.00037 0.00049 0.00011 0.00060 -0.00468 D32 3.11722 0.00038 0.00225 0.00019 0.00244 3.11966 D33 1.75929 0.00147 0.00000 0.00000 0.00000 1.75929 D34 -1.36344 0.00074 -0.00116 -0.00007 -0.00123 -1.36466 D35 -1.36378 0.00074 -0.00171 -0.00008 -0.00178 -1.36556 D36 1.79668 0.00001 -0.00286 -0.00015 -0.00301 1.79367 D37 -3.13628 -0.00038 -0.00095 -0.00016 -0.00110 -3.13739 D38 -0.00491 -0.00038 -0.00121 -0.00018 -0.00139 -0.00630 D39 -0.01414 0.00037 0.00024 -0.00008 0.00016 -0.01398 D40 3.11724 0.00037 -0.00002 -0.00010 -0.00012 3.11712 D41 -0.09725 0.00000 -0.00205 -0.00158 -0.00363 -0.10087 D42 3.04470 0.00000 -0.00188 -0.00155 -0.00343 3.04127 D43 3.05430 0.00000 -0.00179 -0.00156 -0.00335 3.05095 D44 -0.08694 0.00000 -0.00162 -0.00153 -0.00315 -0.09010 D45 3.13579 0.00000 0.00005 0.00000 0.00006 3.13585 D46 -0.01294 0.00000 -0.00017 -0.00025 -0.00042 -0.01336 D47 -0.00615 0.00000 -0.00011 -0.00003 -0.00014 -0.00629 D48 3.12831 0.00000 -0.00033 -0.00029 -0.00062 3.12769 D49 -3.13584 0.00000 0.00003 0.00011 0.00014 -3.13570 D50 0.00259 0.00000 0.00000 -0.00001 -0.00001 0.00258 D51 0.00609 0.00000 0.00018 0.00014 0.00032 0.00641 D52 -3.13867 0.00000 0.00015 0.00002 0.00018 -3.13849 D53 0.00242 -0.00001 -0.00003 -0.00011 -0.00013 0.00229 D54 3.14034 0.00000 -0.00013 -0.00003 -0.00016 3.14018 D55 -3.13209 0.00000 0.00019 0.00015 0.00034 -3.13174 D56 0.00583 0.00000 0.00009 0.00023 0.00032 0.00615 D57 0.00158 0.00000 0.00010 0.00013 0.00023 0.00181 D58 3.14010 0.00000 -0.00002 0.00000 -0.00001 3.14009 D59 -3.13632 0.00000 0.00020 0.00005 0.00025 -3.13607 D60 0.00220 0.00000 0.00009 -0.00008 0.00001 0.00221 D61 -0.00166 0.00000 -0.00002 -0.00002 -0.00005 -0.00171 D62 3.13923 0.00000 -0.00017 -0.00008 -0.00024 3.13898 D63 -3.14018 0.00000 0.00009 0.00011 0.00019 -3.13999 D64 0.00071 0.00000 -0.00006 0.00005 0.00000 0.00071 D65 -0.00226 0.00000 -0.00012 -0.00012 -0.00023 -0.00249 D66 -3.14067 0.00000 -0.00009 0.00000 -0.00009 -3.14076 D67 3.14003 0.00000 0.00002 -0.00006 -0.00004 3.13999 D68 0.00162 0.00000 0.00005 0.00006 0.00011 0.00173 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.025849 0.001800 NO RMS Displacement 0.006759 0.001200 NO Predicted change in Energy=-3.680282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369520 0.863498 -0.138503 2 6 0 0.416336 1.049872 1.242286 3 6 0 1.274275 0.286923 2.053891 4 6 0 2.093485 -0.670959 1.426989 5 6 0 2.047990 -0.858421 0.048836 6 6 0 1.185366 -0.093307 -0.742358 7 1 0 1.153610 -0.241764 -1.818315 8 1 0 2.690828 -1.603558 -0.412774 9 1 0 2.776530 -1.270900 2.021428 10 6 0 1.271182 0.526856 3.505354 11 6 0 1.945014 -0.151171 4.448839 12 6 0 1.875796 0.160557 5.898045 13 6 0 1.128818 -0.528153 6.776466 14 6 0 0.996272 -0.288353 8.221887 15 6 0 1.755800 0.667120 8.923054 16 6 0 1.582119 0.854876 10.290973 17 6 0 0.647349 0.092296 10.998008 18 6 0 -0.110667 -0.862618 10.320179 19 6 0 0.064748 -1.049415 8.949831 20 1 0 -0.530344 -1.795290 8.427595 21 1 0 -0.839184 -1.464188 10.857491 22 1 0 0.515526 0.240763 12.066316 23 1 0 2.181496 1.598007 10.810656 24 1 0 2.494311 1.264448 8.396024 25 1 0 0.536123 -1.360579 6.396067 26 1 0 2.463570 1.014131 6.240221 27 1 0 2.575589 -0.994723 4.162639 28 1 0 0.634686 1.350493 3.829895 29 1 0 -0.223334 1.796989 1.706853 30 1 0 -0.304133 1.466571 -0.741673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394097 0.000000 3 C 2.440822 1.406005 0.000000 4 C 2.788795 2.410021 1.407711 0.000000 5 C 2.411921 2.779964 2.435302 1.391588 0.000000 6 C 1.394891 2.416004 2.823382 2.421658 1.398395 7 H 2.158279 3.402819 3.909993 3.405814 2.160193 8 H 3.398538 3.866940 3.415403 2.147391 1.086993 9 H 3.874874 3.400522 2.164402 1.086203 2.142901 10 C 3.768822 2.475032 1.471164 2.535852 3.803937 11 C 4.955345 3.749846 2.525390 3.069821 4.457671 12 C 6.261222 4.959535 3.892983 4.552927 5.939799 13 C 7.094366 5.798702 4.794604 5.437636 6.798159 14 C 8.462606 7.130358 6.201000 6.893541 8.260136 15 C 9.169087 7.806078 6.896507 7.622039 9.009128 16 C 10.499735 9.125558 8.262376 9.008878 10.394893 17 C 11.166639 9.805327 8.968174 9.709700 11.079261 18 C 10.611036 9.292120 8.459966 9.164270 10.495728 19 C 9.292467 7.996053 7.127605 7.800779 9.121263 20 H 9.014264 7.785873 6.943801 7.560231 8.816413 21 H 11.304466 10.017434 9.221522 9.907781 11.204006 22 H 12.221568 10.854682 10.041239 10.794280 12.164558 23 H 11.122358 9.745252 8.900726 9.654489 11.039413 24 H 8.804184 7.452516 6.531975 7.243888 8.624461 25 H 6.904700 5.690877 4.702513 5.252875 6.544100 26 H 6.715345 5.401092 4.412325 5.113091 6.481698 27 H 5.178759 4.167877 2.789777 2.796611 4.149737 28 H 4.006952 2.614148 2.166667 3.462416 4.601428 29 H 2.151330 1.087743 2.154893 3.396578 3.867704 30 H 1.086885 2.151467 3.420251 3.875654 3.400437 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 H 2.157754 2.488588 0.000000 9 H 3.399564 4.293788 2.458322 0.000000 10 C 4.293603 5.380153 4.680362 2.774893 0.000000 11 C 5.246803 6.317574 5.128445 2.799560 1.343106 12 C 6.681025 7.760517 6.603243 4.229486 2.494935 13 C 7.531601 8.599587 7.435156 5.086946 3.439984 14 C 8.968361 10.041543 8.897115 6.525367 4.794353 15 C 9.712046 10.796560 9.653390 7.240874 5.441139 16 C 11.081104 12.166392 11.038267 8.621538 6.800655 17 C 11.754153 12.830668 11.715702 9.325809 7.531127 18 C 11.164733 12.219938 11.117268 8.796128 7.090979 19 C 9.803492 10.853151 9.739699 7.443493 5.795036 20 H 9.483061 10.498944 9.410889 7.228373 5.732915 21 H 11.854729 12.889592 11.810981 9.549175 7.903911 22 H 12.830527 13.907658 12.800826 10.406586 8.599008 23 H 11.718573 12.803602 11.682244 9.264730 7.439319 24 H 9.330963 10.411478 9.266013 6.866084 5.094972 25 H 7.279053 8.313189 7.145776 4.915784 3.529723 26 H 7.184472 8.260343 7.153061 4.808069 3.023032 27 H 5.177284 6.193608 4.617182 2.168280 2.109195 28 H 4.826314 5.891251 5.563666 3.837935 1.090336 29 H 3.399454 4.298755 4.954682 4.302334 2.661094 30 H 2.156809 2.490498 4.301587 4.961749 4.626221 11 12 13 14 15 11 C 0.000000 12 C 1.483969 0.000000 13 C 2.495224 1.343102 0.000000 14 C 3.892920 2.524941 1.471161 0.000000 15 C 4.552362 3.069476 2.535670 1.407638 0.000000 16 C 5.939222 4.457145 3.803946 2.435427 1.391625 17 C 6.680930 5.246272 4.293971 2.823737 2.421677 18 C 6.261359 4.954613 3.769096 2.440886 2.788504 19 C 4.959957 3.749310 2.475373 1.406007 2.409744 20 H 4.965987 4.001684 2.661706 2.154932 3.396380 21 H 7.109612 5.882773 4.626440 3.420218 3.875365 22 H 7.760348 6.316988 5.380508 3.910334 3.405900 23 H 6.602141 5.127715 4.680104 3.415382 2.147280 24 H 4.229181 2.800185 2.775060 2.164632 1.086260 25 H 2.690602 2.087248 1.090378 2.166801 3.461912 26 H 2.199063 1.091399 2.108972 2.788624 2.796238 27 H 1.091381 2.199094 3.023727 4.412561 5.108358 28 H 2.086875 2.689525 3.529272 4.701718 5.259673 29 H 4.001943 4.964911 5.738953 6.948508 7.567505 30 H 5.883636 7.109403 7.909153 9.225845 9.914101 16 17 18 19 20 16 C 0.000000 17 C 1.398292 0.000000 18 C 2.411672 1.394956 0.000000 19 C 2.779820 2.416187 1.394101 0.000000 20 H 3.867565 3.399554 2.151251 1.087747 0.000000 21 H 3.400251 2.156888 1.086889 2.151347 2.471721 22 H 2.160231 1.086600 2.158370 3.402975 4.298796 23 H 1.086999 2.157747 3.398419 3.866799 4.954545 24 H 2.142586 3.399342 3.874621 3.400506 4.302503 25 H 4.601374 4.827119 4.008111 2.615478 2.335258 26 H 4.148603 5.175420 5.176382 4.165880 4.651986 27 H 6.477999 7.184844 6.719280 5.405971 5.336439 28 H 6.548954 7.277710 6.897622 5.683145 5.691405 29 H 8.822378 9.486287 9.015298 7.787538 7.626736 30 H 11.209433 11.858080 11.306066 10.019557 9.734803 21 22 23 24 25 21 H 0.000000 22 H 2.490653 0.000000 23 H 4.301597 2.488825 0.000000 24 H 4.961497 4.293549 2.457552 0.000000 25 H 4.669743 5.892066 5.563190 3.837329 0.000000 26 H 6.194306 6.191636 4.616205 2.170505 3.062448 27 H 7.530080 8.260653 7.146585 4.799167 3.046551 28 H 7.712445 8.311698 7.154363 4.931039 3.734282 29 H 9.733895 10.501725 9.418176 7.239766 5.704011 30 H 11.975651 12.892596 11.817442 9.558748 7.723092 26 27 28 29 30 26 H 0.000000 27 H 2.892125 0.000000 28 H 3.044278 3.062329 0.000000 29 H 5.327640 4.653870 2.332995 0.000000 30 H 7.524076 6.197019 4.668414 2.472041 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587038 0.1442791 0.1441730 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8974879991 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000961 0.000544 0.000179 Rot= 1.000000 -0.000007 -0.000041 0.000079 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101515861 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005842 0.000006599 0.000011228 2 6 -0.000004786 0.000004016 -0.000007544 3 6 0.000005389 -0.000003358 -0.000001172 4 6 -0.000003206 0.000005087 0.000004024 5 6 -0.000001722 0.000003838 -0.000005483 6 6 0.000004639 -0.000005119 0.000000832 7 1 -0.000002767 0.000003938 -0.000000094 8 1 -0.000000241 0.000002136 -0.000000168 9 1 -0.000000261 0.000001023 -0.000002275 10 6 0.001062479 0.000865011 -0.000135047 11 6 -0.001066776 -0.001730232 0.000318046 12 6 -0.001058475 0.001715694 -0.000420598 13 6 0.001059694 -0.000850320 0.000232479 14 6 -0.000000892 -0.000003137 -0.000002137 15 6 0.000002348 -0.000000035 0.000005207 16 6 0.000002314 0.000000604 -0.000005378 17 6 -0.000003126 -0.000007050 0.000001379 18 6 0.000003768 0.000001096 0.000004223 19 6 0.000003040 0.000000068 -0.000002602 20 1 0.000001246 -0.000001782 0.000000617 21 1 0.000001325 -0.000003046 -0.000000245 22 1 0.000001258 -0.000002988 0.000000204 23 1 0.000000156 -0.000001694 0.000000267 24 1 -0.000000210 -0.000000868 -0.000000820 25 1 0.000000238 -0.000000461 -0.000000599 26 1 0.000001091 0.000000015 0.000001559 27 1 0.000001828 0.000000665 0.000002400 28 1 -0.000000668 0.000000260 0.000000601 29 1 -0.000001053 -0.000000264 0.000002515 30 1 -0.000000787 0.000000305 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730232 RMS 0.000369232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429413 RMS 0.000168019 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.38D-07 DEPred=-3.68D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.71D-02 DXMaxT set to 3.21D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00077 0.00099 0.00706 0.01794 0.01889 Eigenvalues --- 0.02008 0.02027 0.02060 0.02068 0.02104 Eigenvalues --- 0.02111 0.02124 0.02141 0.02150 0.02169 Eigenvalues --- 0.02186 0.02283 0.02326 0.02387 0.02484 Eigenvalues --- 0.02559 0.02625 0.02720 0.02805 0.02869 Eigenvalues --- 0.03064 0.13068 0.13366 0.13685 0.14608 Eigenvalues --- 0.15194 0.15552 0.15636 0.15924 0.15978 Eigenvalues --- 0.16000 0.16001 0.16014 0.16060 0.16117 Eigenvalues --- 0.16538 0.19612 0.21025 0.21658 0.21988 Eigenvalues --- 0.22089 0.22348 0.22389 0.23124 0.23317 Eigenvalues --- 0.25146 0.27041 0.34388 0.34619 0.34880 Eigenvalues --- 0.35022 0.35072 0.35083 0.35149 0.35162 Eigenvalues --- 0.35171 0.35186 0.35196 0.35221 0.35268 Eigenvalues --- 0.35379 0.35396 0.36865 0.38061 0.39236 Eigenvalues --- 0.41509 0.41738 0.42274 0.42701 0.44681 Eigenvalues --- 0.45347 0.45557 0.46350 0.46680 0.47097 Eigenvalues --- 0.47962 0.56690 0.585601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.31996619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01093 0.02633 -0.04628 0.00901 Iteration 1 RMS(Cart)= 0.00050226 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 -0.00001 0.00000 -0.00002 -0.00002 2.63444 R2 2.63596 0.00001 0.00000 0.00002 0.00002 2.63598 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65696 0.00000 0.00000 0.00001 0.00001 2.65697 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66019 0.00000 0.00000 -0.00001 -0.00002 2.66017 R7 2.78010 0.00000 0.00000 -0.00001 0.00000 2.78009 R8 2.62972 0.00000 0.00000 0.00001 0.00001 2.62973 R9 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R10 2.64258 0.00000 0.00000 -0.00001 -0.00001 2.64257 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53810 0.00000 0.00000 0.00000 -0.00001 2.53810 R14 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R15 2.80429 0.00000 0.00001 0.00000 0.00000 2.80430 R16 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R17 2.53809 0.00000 0.00000 0.00000 0.00000 2.53809 R18 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R19 2.78009 0.00000 0.00000 0.00000 0.00000 2.78009 R20 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R21 2.66005 0.00000 0.00000 0.00001 0.00001 2.66006 R22 2.65697 0.00000 0.00000 0.00000 -0.00001 2.65696 R23 2.62979 0.00000 0.00000 -0.00001 -0.00001 2.62978 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64239 0.00000 0.00000 0.00001 0.00001 2.64240 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63608 0.00000 0.00000 -0.00001 -0.00002 2.63607 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63447 0.00000 0.00000 0.00001 0.00001 2.63448 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A2 2.09012 0.00000 0.00001 0.00002 0.00002 2.09014 A3 2.09771 0.00000 -0.00001 -0.00002 -0.00002 2.09769 A4 2.11727 0.00000 0.00000 -0.00001 -0.00001 2.11726 A5 2.08874 0.00000 0.00000 0.00002 0.00002 2.08876 A6 2.07717 0.00000 0.00000 -0.00001 -0.00001 2.07716 A7 2.05700 0.00000 0.00000 0.00002 0.00001 2.05701 A8 2.07114 -0.00001 -0.00001 0.00000 -0.00001 2.07113 A9 2.15504 0.00000 0.00001 -0.00001 0.00000 2.15504 A10 2.11026 0.00000 0.00000 -0.00001 0.00000 2.11025 A11 2.09216 0.00000 0.00000 0.00000 0.00000 2.09217 A12 2.08075 0.00000 -0.00001 0.00001 0.00000 2.08075 A13 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A14 2.08700 0.00000 0.00000 0.00000 0.00000 2.08699 A15 2.09394 0.00000 0.00000 0.00001 0.00001 2.09395 A16 2.08422 0.00000 0.00000 0.00001 0.00001 2.08423 A17 2.10050 0.00000 0.00000 -0.00002 -0.00002 2.10048 A18 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A19 2.22644 0.00001 0.00003 -0.00001 0.00001 2.22645 A20 2.00214 0.00000 -0.00001 0.00001 0.00000 2.00214 A21 2.05457 0.00000 -0.00002 0.00001 -0.00001 2.05456 A22 2.16104 0.00000 -0.00002 0.00000 -0.00002 2.16102 A23 2.08960 0.00002 0.00002 0.00001 0.00002 2.08963 A24 2.03242 0.00000 0.00000 -0.00001 -0.00001 2.03242 A25 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A26 2.03236 0.00000 0.00001 0.00000 0.00000 2.03236 A27 2.08921 0.00001 -0.00001 0.00001 0.00000 2.08921 A28 2.22573 0.00000 0.00000 0.00001 0.00001 2.22574 A29 2.05512 0.00000 0.00000 -0.00001 0.00000 2.05512 A30 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A31 2.15487 0.00000 0.00000 0.00001 0.00000 2.15487 A32 2.07161 0.00000 0.00000 0.00000 0.00001 2.07162 A33 2.05670 0.00000 0.00000 -0.00001 -0.00001 2.05669 A34 2.11048 0.00000 0.00000 0.00000 0.00000 2.11049 A35 2.09257 0.00000 0.00000 -0.00001 -0.00001 2.09256 A36 2.08010 0.00000 0.00000 0.00000 0.00001 2.08011 A37 2.10236 0.00000 0.00000 0.00001 0.00000 2.10236 A38 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A39 2.09407 0.00000 0.00000 -0.00001 -0.00001 2.09406 A40 2.08391 0.00000 0.00000 -0.00001 0.00000 2.08391 A41 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A42 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A43 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A44 2.09774 0.00000 0.00000 0.00000 0.00001 2.09775 A45 2.08991 0.00000 0.00000 0.00000 -0.00001 2.08990 A46 2.11736 0.00000 0.00000 0.00001 0.00001 2.11736 A47 2.07723 0.00000 0.00000 0.00000 0.00001 2.07724 A48 2.08859 0.00000 0.00000 -0.00001 -0.00001 2.08858 D1 -0.00193 0.00000 -0.00002 -0.00002 -0.00004 -0.00197 D2 -3.14046 0.00000 0.00000 0.00000 0.00001 -3.14046 D3 3.14028 0.00000 -0.00001 0.00000 -0.00002 3.14026 D4 0.00174 0.00000 0.00001 0.00002 0.00003 0.00177 D5 -0.00160 0.00000 -0.00002 0.00001 -0.00001 -0.00161 D6 -3.14034 0.00000 0.00001 0.00001 0.00002 -3.14031 D7 3.13938 0.00000 -0.00003 0.00000 -0.00003 3.13934 D8 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D9 0.00538 0.00000 0.00006 0.00001 0.00007 0.00546 D10 -3.13579 0.00000 0.00004 0.00003 0.00007 -3.13572 D11 -3.13925 0.00000 0.00004 -0.00001 0.00003 -3.13922 D12 0.00276 0.00000 0.00002 0.00000 0.00002 0.00279 D13 -0.00545 0.00000 -0.00006 0.00001 -0.00006 -0.00551 D14 3.12996 0.00000 -0.00013 0.00001 -0.00012 3.12984 D15 3.13570 0.00000 -0.00004 -0.00001 -0.00005 3.13565 D16 -0.01207 0.00000 -0.00011 -0.00001 -0.00011 -0.01219 D17 3.05838 0.00000 -0.00081 -0.00013 -0.00094 3.05744 D18 -0.07399 0.00000 -0.00074 -0.00010 -0.00084 -0.07483 D19 -0.08277 0.00000 -0.00083 -0.00011 -0.00094 -0.08371 D20 3.06805 0.00000 -0.00076 -0.00009 -0.00085 3.06720 D21 0.00209 0.00000 0.00002 -0.00002 0.00001 0.00210 D22 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D23 -3.13336 0.00000 0.00009 -0.00002 0.00007 -3.13329 D24 0.00516 0.00000 0.00006 -0.00001 0.00005 0.00521 D25 0.00152 0.00000 0.00002 0.00001 0.00003 0.00155 D26 3.14026 0.00000 -0.00001 0.00000 -0.00001 3.14025 D27 -3.13698 0.00000 0.00005 0.00000 0.00004 -3.13694 D28 0.00175 0.00000 0.00001 -0.00001 0.00001 0.00176 D29 -3.13680 -0.00036 -0.00002 -0.00003 -0.00004 -3.13684 D30 -0.01247 0.00036 -0.00004 0.00004 0.00000 -0.01247 D31 -0.00468 -0.00036 -0.00009 -0.00005 -0.00014 -0.00482 D32 3.11966 0.00036 -0.00012 0.00002 -0.00010 3.11956 D33 1.75929 0.00143 0.00000 0.00000 0.00000 1.75929 D34 -1.36466 0.00073 -0.00001 -0.00006 -0.00008 -1.36474 D35 -1.36556 0.00073 0.00003 -0.00007 -0.00004 -1.36560 D36 1.79367 0.00002 0.00001 -0.00013 -0.00012 1.79355 D37 -3.13739 -0.00036 0.00000 -0.00001 -0.00001 -3.13739 D38 -0.00630 -0.00036 0.00002 -0.00002 -0.00001 -0.00630 D39 -0.01398 0.00036 0.00002 0.00006 0.00007 -0.01390 D40 3.11712 0.00036 0.00003 0.00004 0.00007 3.11719 D41 -0.10087 0.00000 0.00014 0.00016 0.00030 -0.10057 D42 3.04127 0.00000 0.00013 0.00016 0.00029 3.04156 D43 3.05095 0.00000 0.00012 0.00018 0.00030 3.05125 D44 -0.09010 0.00000 0.00012 0.00017 0.00029 -0.08981 D45 3.13585 0.00000 0.00001 -0.00001 0.00000 3.13584 D46 -0.01336 0.00000 0.00001 0.00003 0.00004 -0.01332 D47 -0.00629 0.00000 0.00001 -0.00001 0.00001 -0.00628 D48 3.12769 0.00000 0.00002 0.00004 0.00005 3.12774 D49 -3.13570 0.00000 0.00000 -0.00002 -0.00002 -3.13572 D50 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D51 0.00641 0.00000 -0.00001 -0.00002 -0.00003 0.00638 D52 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D53 0.00229 0.00000 -0.00001 0.00003 0.00002 0.00230 D54 3.14018 0.00000 0.00000 0.00001 0.00002 3.14020 D55 -3.13174 0.00000 -0.00002 -0.00001 -0.00003 -3.13177 D56 0.00615 0.00000 0.00000 -0.00003 -0.00003 0.00612 D57 0.00181 0.00000 0.00001 -0.00003 -0.00003 0.00178 D58 3.14009 0.00000 0.00001 -0.00002 -0.00001 3.14008 D59 -3.13607 0.00000 -0.00001 -0.00001 -0.00002 -3.13609 D60 0.00221 0.00000 -0.00001 0.00000 -0.00001 0.00220 D61 -0.00171 0.00000 0.00000 0.00001 0.00001 -0.00170 D62 3.13898 0.00000 0.00000 0.00002 0.00002 3.13900 D63 -3.13999 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D64 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D65 -0.00249 0.00000 0.00000 0.00002 0.00002 -0.00247 D66 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D67 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D68 0.00173 0.00000 0.00000 -0.00001 -0.00001 0.00172 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001873 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-3.500616D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369087 0.863185 -0.138319 2 6 0 0.416069 1.049560 1.242455 3 6 0 1.274478 0.286950 2.053890 4 6 0 2.094039 -0.670516 1.426829 5 6 0 2.048392 -0.857968 0.048674 6 6 0 1.185266 -0.093244 -0.742338 7 1 0 1.153382 -0.241669 -1.818296 8 1 0 2.691517 -1.602777 -0.413065 9 1 0 2.777521 -1.270099 2.021127 10 6 0 1.271475 0.526807 3.505363 11 6 0 1.944969 -0.151574 4.448831 12 6 0 1.875888 0.160178 5.898041 13 6 0 1.128559 -0.528170 6.776446 14 6 0 0.996113 -0.288327 8.221870 15 6 0 1.755859 0.667003 8.923003 16 6 0 1.582264 0.854812 10.290920 17 6 0 0.647375 0.092414 10.998009 18 6 0 -0.110858 -0.862343 10.320219 19 6 0 0.064458 -1.049179 8.949858 20 1 0 -0.530817 -1.794936 8.427663 21 1 0 -0.839482 -1.463762 10.857557 22 1 0 0.515629 0.240915 12.066321 23 1 0 2.181797 1.597838 10.810572 24 1 0 2.494441 1.264202 8.395926 25 1 0 0.535455 -1.360296 6.396027 26 1 0 2.464137 1.013414 6.240247 27 1 0 2.575163 -0.995412 4.162634 28 1 0 0.635286 1.350665 3.829947 29 1 0 -0.223853 1.796369 1.707169 30 1 0 -0.304929 1.465960 -0.741380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394087 0.000000 3 C 2.440811 1.406011 0.000000 4 C 2.788797 2.410029 1.407703 0.000000 5 C 2.411929 2.779973 2.435296 1.391593 0.000000 6 C 1.394900 2.416002 2.823366 2.421652 1.398389 7 H 2.158274 3.402807 3.909977 3.405816 2.160195 8 H 3.398549 3.866950 3.415396 2.147394 1.086993 9 H 3.874876 3.400529 2.164397 1.086203 2.142907 10 C 3.768802 2.475024 1.471161 2.535843 3.803932 11 C 4.955309 3.749814 2.525392 3.069857 4.457698 12 C 6.261174 4.959491 3.892976 4.552953 5.939820 13 C 7.094127 5.798442 4.794607 5.437906 6.798366 14 C 8.462381 7.130121 6.201000 6.893772 8.260321 15 C 9.168924 7.805908 6.896440 7.622070 9.009152 16 C 10.499566 9.125385 8.262316 9.008921 10.394926 17 C 11.166438 9.805125 8.968187 9.709912 11.079441 18 C 10.610787 9.291869 8.460037 9.164647 10.496048 19 C 9.292195 7.995774 7.127676 7.801189 9.121603 20 H 9.013961 7.785562 6.943942 7.560812 8.816898 21 H 11.304185 10.017154 9.221625 9.908249 11.204407 22 H 12.221372 10.854488 10.041253 10.794484 12.164734 23 H 11.122222 9.745115 8.900626 9.654416 11.039348 24 H 8.804049 7.452372 6.531826 7.243740 8.624336 25 H 6.904290 5.690427 4.702524 5.253371 6.544479 26 H 6.715497 5.401279 4.412327 5.112885 6.481550 27 H 5.178740 4.167858 2.789809 2.796724 4.149824 28 H 4.006948 2.614161 2.166665 3.462385 4.601407 29 H 2.151333 1.087742 2.154891 3.396577 3.867713 30 H 1.086885 2.151472 3.420253 3.875657 3.400434 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 H 2.157754 2.488603 0.000000 9 H 3.399560 4.293793 2.458325 0.000000 10 C 4.293584 5.380134 4.680356 2.774888 0.000000 11 C 5.246789 6.317564 5.128485 2.799641 1.343104 12 C 6.681004 7.760499 6.603281 4.229550 2.494922 13 C 7.531567 8.599552 7.435502 5.087494 3.439969 14 C 8.968325 10.041505 8.897431 6.525833 4.794341 15 C 9.711971 10.796488 9.653472 7.240998 5.441057 16 C 11.081029 12.166319 11.038364 8.621680 6.800585 17 C 11.754129 12.830640 11.716006 9.326220 7.531132 18 C 11.164749 12.219946 11.117776 8.796814 7.091040 19 C 9.803504 10.853155 9.740238 7.444248 5.795097 20 H 9.483123 10.498993 9.411633 7.229403 5.733044 21 H 11.854766 12.889618 11.811613 9.550010 7.904002 22 H 12.830504 13.907632 12.801124 10.406981 8.599014 23 H 11.718471 12.803504 11.682199 9.264679 7.439211 24 H 9.330835 10.411360 9.265891 6.865921 5.094801 25 H 7.279007 8.313138 7.146407 4.916782 3.529706 26 H 7.184477 8.260353 7.152812 4.807662 3.023048 27 H 5.177304 6.193635 4.617299 2.168514 2.109208 28 H 4.826297 5.891231 5.563637 3.837891 1.090336 29 H 3.399462 4.298753 4.954691 4.302330 2.661070 30 H 2.156803 2.490465 4.301584 4.961750 4.626217 11 12 13 14 15 11 C 0.000000 12 C 1.483971 0.000000 13 C 2.495224 1.343101 0.000000 14 C 3.892923 2.524944 1.471161 0.000000 15 C 4.552367 3.069475 2.535675 1.407643 0.000000 16 C 5.939223 4.457143 3.803947 2.435428 1.391619 17 C 6.680944 5.246286 4.293979 2.823745 2.421681 18 C 6.261375 4.954631 3.769105 2.440891 2.788502 19 C 4.959966 3.749322 2.475375 1.406003 2.409739 20 H 4.966011 4.001711 2.661718 2.154933 3.396379 21 H 7.109625 5.882789 4.626443 3.420219 3.875365 22 H 7.760362 6.317002 5.380516 3.910342 3.405903 23 H 6.602141 5.127710 4.680105 3.415383 2.147276 24 H 4.229172 2.800162 2.775057 2.164631 1.086259 25 H 2.690597 2.087245 1.090378 2.166800 3.461926 26 H 2.199069 1.091400 2.108971 2.788629 2.796218 27 H 1.091383 2.199093 3.023738 4.412569 5.108424 28 H 2.086866 2.689491 3.529192 4.701646 5.259496 29 H 4.001872 4.964820 5.738473 6.948064 7.567231 30 H 5.883601 7.109356 7.908803 9.225513 9.913903 16 17 18 19 20 16 C 0.000000 17 C 1.398300 0.000000 18 C 2.411668 1.394947 0.000000 19 C 2.779813 2.416185 1.394106 0.000000 20 H 3.867557 3.399545 2.151247 1.087747 0.000000 21 H 3.400252 2.156885 1.086889 2.151348 2.471706 22 H 2.160239 1.086600 2.158364 3.402975 4.298787 23 H 1.086998 2.157750 3.398412 3.866792 4.954538 24 H 2.142585 3.399349 3.874620 3.400498 4.302501 25 H 4.601380 4.827125 4.008112 2.615470 2.335250 26 H 4.148591 5.175439 5.176411 4.165902 4.652029 27 H 6.478045 7.184851 6.719247 5.405927 5.336368 28 H 6.548802 7.277668 6.897664 5.683185 5.691537 29 H 8.822096 9.485895 9.014774 7.786964 7.626057 30 H 11.209222 11.857773 11.305646 10.019106 9.734261 21 22 23 24 25 21 H 0.000000 22 H 2.490654 0.000000 23 H 4.301596 2.488828 0.000000 24 H 4.961497 4.293555 2.457554 0.000000 25 H 4.669732 5.892071 5.563201 3.837344 0.000000 26 H 6.194340 6.191654 4.616182 2.170429 3.062447 27 H 7.530016 8.260657 7.146660 4.799284 3.046571 28 H 7.712537 8.311662 7.154153 4.930730 3.734172 29 H 9.733295 10.501348 9.417988 7.239599 5.703198 30 H 11.975156 12.892295 11.817309 9.558637 7.722471 26 27 28 29 30 26 H 0.000000 27 H 2.892090 0.000000 28 H 3.044336 3.062332 0.000000 29 H 5.327955 4.653798 2.333015 0.000000 30 H 7.524337 6.196986 4.668440 2.472071 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586679 0.1442819 0.1441710 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8977010371 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000065 -0.000041 -0.000016 Rot= 1.000000 0.000001 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101515865 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002031 0.000002956 0.000003062 2 6 -0.000002827 0.000001805 -0.000002198 3 6 0.000001170 -0.000001010 0.000000608 4 6 -0.000001281 0.000003047 0.000000893 5 6 -0.000001714 0.000002350 -0.000002331 6 6 0.000000646 0.000000076 -0.000000069 7 1 -0.000001766 0.000002701 -0.000000092 8 1 -0.000000391 0.000002528 -0.000000724 9 1 -0.000000174 0.000001607 -0.000000860 10 6 0.001059672 0.000864900 -0.000135366 11 6 -0.001061993 -0.001726504 0.000320984 12 6 -0.001054222 0.001711991 -0.000418934 13 6 0.001056076 -0.000850055 0.000232898 14 6 0.000001127 -0.000001089 -0.000000401 15 6 0.000000103 -0.000000715 0.000000435 16 6 0.000000735 -0.000002103 0.000000173 17 6 0.000001690 -0.000001549 0.000000485 18 6 0.000001285 -0.000002422 -0.000000739 19 6 0.000001224 -0.000001833 0.000000361 20 1 0.000001398 -0.000001828 -0.000000505 21 1 0.000001874 -0.000002812 -0.000000169 22 1 0.000001313 -0.000002532 0.000000099 23 1 0.000000639 -0.000001352 0.000000340 24 1 0.000000355 -0.000000475 0.000000377 25 1 0.000000768 -0.000000590 -0.000000218 26 1 -0.000000192 0.000000416 0.000000001 27 1 0.000000302 0.000000793 -0.000000362 28 1 -0.000000858 0.000000202 0.000000783 29 1 -0.000001212 0.000000434 0.000001261 30 1 -0.000001715 0.000001065 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726504 RMS 0.000368345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427088 RMS 0.000167738 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.53D-09 DEPred=-3.50D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.92D-03 DXMaxT set to 3.21D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00077 0.00100 0.00719 0.01794 0.01890 Eigenvalues --- 0.02011 0.02027 0.02060 0.02070 0.02104 Eigenvalues --- 0.02113 0.02126 0.02141 0.02156 0.02171 Eigenvalues --- 0.02186 0.02286 0.02327 0.02386 0.02483 Eigenvalues --- 0.02566 0.02631 0.02720 0.02804 0.02870 Eigenvalues --- 0.03063 0.12959 0.13185 0.13629 0.14450 Eigenvalues --- 0.15164 0.15551 0.15627 0.15907 0.15962 Eigenvalues --- 0.15994 0.16005 0.16009 0.16057 0.16149 Eigenvalues --- 0.16543 0.19560 0.21032 0.21655 0.21962 Eigenvalues --- 0.22093 0.22289 0.22389 0.23120 0.23336 Eigenvalues --- 0.24901 0.26699 0.33899 0.34616 0.34853 Eigenvalues --- 0.35022 0.35071 0.35083 0.35152 0.35160 Eigenvalues --- 0.35171 0.35187 0.35196 0.35219 0.35265 Eigenvalues --- 0.35331 0.35396 0.36680 0.38000 0.39166 Eigenvalues --- 0.41523 0.41699 0.42271 0.42574 0.44674 Eigenvalues --- 0.45341 0.45544 0.46213 0.46840 0.47104 Eigenvalues --- 0.47942 0.56718 0.585411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.30731999D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99834 0.02655 -0.01105 -0.01327 -0.00057 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R2 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65697 0.00000 0.00000 0.00000 0.00000 2.65698 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R7 2.78009 0.00000 0.00000 0.00000 0.00000 2.78009 R8 2.62973 0.00000 0.00000 0.00000 0.00000 2.62973 R9 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R10 2.64257 0.00000 0.00000 0.00000 0.00000 2.64257 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53810 0.00000 0.00000 0.00000 0.00000 2.53810 R14 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R15 2.80430 0.00000 0.00000 0.00000 0.00000 2.80430 R16 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R17 2.53809 0.00000 0.00000 0.00000 0.00000 2.53809 R18 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R19 2.78009 0.00000 0.00000 0.00000 0.00000 2.78009 R20 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R21 2.66006 0.00000 0.00000 0.00000 0.00000 2.66006 R22 2.65696 0.00000 0.00000 0.00000 0.00000 2.65696 R23 2.62978 0.00000 0.00000 0.00000 0.00000 2.62978 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63607 0.00000 0.00000 0.00000 0.00000 2.63607 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63448 0.00000 0.00000 0.00000 0.00000 2.63448 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A2 2.09014 0.00000 0.00000 0.00000 0.00001 2.09015 A3 2.09769 0.00000 0.00000 0.00000 -0.00001 2.09768 A4 2.11726 0.00000 0.00000 0.00000 0.00000 2.11726 A5 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A6 2.07716 0.00000 0.00000 0.00000 0.00000 2.07716 A7 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 A8 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 A9 2.15504 0.00000 0.00000 0.00000 0.00000 2.15505 A10 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A11 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A12 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A13 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A14 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A15 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A16 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A17 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A18 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A19 2.22645 0.00000 0.00000 0.00000 0.00000 2.22646 A20 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A21 2.05456 0.00000 0.00000 0.00000 0.00000 2.05455 A22 2.16102 0.00000 0.00000 0.00000 0.00000 2.16102 A23 2.08963 0.00001 0.00000 0.00000 0.00000 2.08963 A24 2.03242 0.00000 0.00000 0.00000 0.00000 2.03242 A25 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A26 2.03236 0.00000 0.00000 0.00000 0.00000 2.03236 A27 2.08921 0.00001 0.00000 0.00000 0.00000 2.08921 A28 2.22574 0.00000 0.00000 0.00000 0.00000 2.22573 A29 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 A30 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A31 2.15487 0.00000 0.00000 0.00000 0.00000 2.15487 A32 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 A33 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A34 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A35 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A36 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A37 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A38 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A39 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A40 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A41 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A42 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A43 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A44 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A45 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A46 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A47 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A48 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 D1 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00196 D2 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D3 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D4 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D5 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D6 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D7 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D8 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D9 0.00546 0.00000 0.00000 0.00000 0.00000 0.00545 D10 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13573 D11 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D12 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D13 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D14 3.12984 0.00000 0.00000 0.00000 0.00001 3.12985 D15 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D16 -0.01219 0.00000 0.00000 0.00001 0.00001 -0.01218 D17 3.05744 0.00000 0.00001 0.00002 0.00003 3.05747 D18 -0.07483 0.00000 0.00001 0.00002 0.00003 -0.07480 D19 -0.08371 0.00000 0.00001 0.00001 0.00003 -0.08369 D20 3.06720 0.00000 0.00001 0.00002 0.00002 3.06723 D21 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D22 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D23 -3.13329 0.00000 0.00000 0.00000 0.00000 -3.13329 D24 0.00521 0.00000 0.00000 -0.00001 0.00000 0.00521 D25 0.00155 0.00000 0.00000 0.00000 0.00000 0.00154 D26 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D27 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D28 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D29 -3.13684 -0.00036 0.00000 0.00000 0.00000 -3.13684 D30 -0.01247 0.00036 0.00000 0.00000 0.00000 -0.01247 D31 -0.00482 -0.00036 0.00000 0.00000 0.00000 -0.00481 D32 3.11956 0.00036 0.00000 0.00000 0.00000 3.11956 D33 1.75929 0.00143 0.00000 0.00000 0.00000 1.75929 D34 -1.36474 0.00072 0.00000 0.00001 0.00000 -1.36473 D35 -1.36560 0.00072 0.00000 0.00000 0.00000 -1.36560 D36 1.79355 0.00002 0.00000 0.00001 0.00001 1.79356 D37 -3.13739 -0.00036 0.00000 0.00000 0.00000 -3.13740 D38 -0.00630 -0.00036 0.00000 0.00000 0.00000 -0.00631 D39 -0.01390 0.00036 0.00000 0.00000 -0.00001 -0.01391 D40 3.11719 0.00036 0.00000 -0.00001 -0.00001 3.11718 D41 -0.10057 0.00000 -0.00004 0.00000 -0.00004 -0.10061 D42 3.04156 0.00000 -0.00004 0.00000 -0.00004 3.04152 D43 3.05125 0.00000 -0.00004 0.00000 -0.00004 3.05122 D44 -0.08981 0.00000 -0.00004 0.00000 -0.00004 -0.08984 D45 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D46 -0.01332 0.00000 -0.00001 0.00000 -0.00001 -0.01333 D47 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D48 3.12774 0.00000 -0.00001 0.00000 -0.00001 3.12774 D49 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13571 D50 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D51 0.00638 0.00000 0.00000 0.00000 0.00000 0.00639 D52 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D53 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D54 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D55 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D56 0.00612 0.00000 0.00001 0.00000 0.00001 0.00613 D57 0.00178 0.00000 0.00000 0.00000 0.00000 0.00179 D58 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D59 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D60 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D61 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D62 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D63 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D64 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D65 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00248 D66 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D67 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D68 0.00172 0.00000 0.00000 0.00000 0.00000 0.00173 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-5.848095D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.406 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4712 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3431 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0903 -DE/DX = 0.0 ! ! R15 R(11,12) 1.484 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3431 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0914 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4712 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0904 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.406 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.055 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7563 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1887 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3102 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6769 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0127 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8583 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6669 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4748 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9086 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8724 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.218 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4496 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5758 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9743 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4175 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3488 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2335 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5664 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7142 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7174 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.8174 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7268 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.449 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.8436 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.4457 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7031 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.5253 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7494 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7229 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4651 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6949 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8399 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.922 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.895 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1815 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4565 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5621 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.981 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3992 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2462 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3544 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0653 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.192 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7427 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.316 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0169 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6668 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1126 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9349 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9236 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0924 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9266 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8712 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.037 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3126 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.6638 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.864 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1596 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3155 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.3267 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.6596 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.6982 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 175.1785 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -4.2874 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -4.7965 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 175.7377 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1202 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.943 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.5243 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.2985 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0886 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.923 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.7335 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1009 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.7279 -DE/DX = -0.0004 ! ! D30 D(3,10,11,27) -0.7144 -DE/DX = 0.0004 ! ! D31 D(28,10,11,12) -0.276 -DE/DX = -0.0004 ! ! D32 D(28,10,11,27) 178.7374 -DE/DX = 0.0004 ! ! D33 D(10,11,12,13) 100.8 -DE/DX = 0.0014 ! ! D34 D(10,11,12,26) -78.1938 -DE/DX = 0.0007 ! ! D35 D(27,11,12,13) -78.2431 -DE/DX = 0.0007 ! ! D36 D(27,11,12,26) 102.7631 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.7595 -DE/DX = -0.0004 ! ! D38 D(11,12,13,25) -0.3612 -DE/DX = -0.0004 ! ! D39 D(26,12,13,14) -0.7966 -DE/DX = 0.0004 ! ! D40 D(26,12,13,25) 178.6017 -DE/DX = 0.0004 ! ! D41 D(12,13,14,15) -5.7623 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.2683 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.8239 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -5.1455 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6706 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.7631 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3598 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.2065 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.6633 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.148 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3656 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8231 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.132 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.92 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.4373 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.3507 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1022 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9131 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6849 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.126 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0975 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8517 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9082 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0409 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1417 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9518 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9089 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01761960 RMS(Int)= 0.00369267 Iteration 2 RMS(Cart)= 0.00013355 RMS(Int)= 0.00369219 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00369219 Iteration 1 RMS(Cart)= 0.00895681 RMS(Int)= 0.00187425 Iteration 2 RMS(Cart)= 0.00455011 RMS(Int)= 0.00209540 Iteration 3 RMS(Cart)= 0.00231053 RMS(Int)= 0.00234697 Iteration 4 RMS(Cart)= 0.00117305 RMS(Int)= 0.00249973 Iteration 5 RMS(Cart)= 0.00059549 RMS(Int)= 0.00258246 Iteration 6 RMS(Cart)= 0.00030228 RMS(Int)= 0.00262565 Iteration 7 RMS(Cart)= 0.00015344 RMS(Int)= 0.00264786 Iteration 8 RMS(Cart)= 0.00007789 RMS(Int)= 0.00265921 Iteration 9 RMS(Cart)= 0.00003954 RMS(Int)= 0.00266498 Iteration 10 RMS(Cart)= 0.00002007 RMS(Int)= 0.00266792 Iteration 11 RMS(Cart)= 0.00001019 RMS(Int)= 0.00266941 Iteration 12 RMS(Cart)= 0.00000517 RMS(Int)= 0.00267017 Iteration 13 RMS(Cart)= 0.00000262 RMS(Int)= 0.00267056 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00267075 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00267085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406784 0.883977 -0.162534 2 6 0 0.436811 1.070212 1.218738 3 6 0 1.267744 0.291221 2.043175 4 6 0 2.077470 -0.682682 1.428746 5 6 0 2.048714 -0.870022 0.050110 6 6 0 1.212806 -0.088812 -0.753976 7 1 0 1.194066 -0.237220 -1.830252 8 1 0 2.683798 -1.627715 -0.401722 9 1 0 2.739995 -1.295343 2.033397 10 6 0 1.247805 0.531969 3.494375 11 6 0 1.893588 -0.159042 4.448044 12 6 0 1.824520 0.166868 5.894141 13 6 0 1.104092 -0.533770 6.785262 14 6 0 0.988471 -0.292743 8.231940 15 6 0 1.739594 0.679239 8.919378 16 6 0 1.582706 0.867225 10.289295 17 6 0 0.673643 0.088433 11.012088 18 6 0 -0.075631 -0.882884 10.347967 19 6 0 0.082925 -1.069874 8.975578 20 1 0 -0.505244 -1.828605 8.464104 21 1 0 -0.784187 -1.497118 10.897561 22 1 0 0.554905 0.237149 12.081901 23 1 0 2.175149 1.623303 10.798168 24 1 0 2.458347 1.289472 8.379905 25 1 0 0.521934 -1.378457 6.415730 26 1 0 2.412697 1.023457 6.228006 27 1 0 2.523086 -1.006172 4.170149 28 1 0 0.623250 1.368461 3.809142 29 1 0 -0.195075 1.829840 1.673596 30 1 0 -0.246085 1.499631 -0.775814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394094 0.000000 3 C 2.440853 1.406049 0.000000 4 C 2.788868 2.410084 1.407717 0.000000 5 C 2.411984 2.780006 2.435305 1.391603 0.000000 6 C 1.394917 2.416011 2.823384 2.421694 1.398423 7 H 2.158281 3.402815 3.910002 3.405863 2.160237 8 H 3.398617 3.866995 3.415412 2.147401 1.087006 9 H 3.874974 3.400615 2.164441 1.086231 2.142941 10 C 3.768848 2.475064 1.471170 2.535853 3.803946 11 C 4.955391 3.749891 2.525433 3.069882 4.457733 12 C 6.261592 4.959956 3.892995 4.552525 5.939538 13 C 7.125175 5.831313 4.816096 5.446275 6.809380 14 C 8.496483 7.165680 6.222525 6.900828 8.270412 15 C 9.181471 7.819844 6.903287 7.620929 9.008867 16 C 10.517785 9.144905 8.272212 9.008682 10.395966 17 C 11.206082 9.845287 8.990856 9.716265 11.089383 18 C 10.668887 9.349866 8.494278 9.177605 10.514698 19 C 9.350268 8.054426 7.163420 7.815549 9.141567 20 H 9.088937 7.860404 6.990385 7.581545 8.845162 21 H 11.376015 10.087697 9.263300 9.925263 11.228792 22 H 12.262402 10.895698 10.064148 10.800648 12.174617 23 H 11.127026 9.751575 8.902120 9.649518 11.034193 24 H 8.794692 7.444259 6.524430 7.235543 8.614912 25 H 6.957401 5.745603 4.739546 5.270086 6.565873 26 H 6.699414 5.385079 4.399989 5.104526 6.471797 27 H 5.179145 4.168302 2.789826 2.796160 4.149493 28 H 4.006968 2.614174 2.166670 3.462403 4.601422 29 H 2.151340 1.087755 2.154943 3.396643 3.867758 30 H 1.086913 2.151507 3.420326 3.875755 3.400516 6 7 8 9 10 6 C 0.000000 7 H 1.086621 0.000000 8 H 2.157805 2.488670 0.000000 9 H 3.399629 4.293869 2.458340 0.000000 10 C 4.293610 5.380167 4.680372 2.774916 0.000000 11 C 5.246847 6.317629 5.128514 2.799661 1.343136 12 C 6.681095 7.760607 6.602786 4.228652 2.494950 13 C 7.553140 8.621086 7.439417 5.082951 3.462136 14 C 8.991029 10.064445 8.899236 6.518817 4.815799 15 C 9.718085 10.802409 9.648650 7.233015 5.449238 16 C 11.090748 12.175971 11.033357 8.612541 6.811424 17 C 11.779744 12.857005 11.715841 9.316734 7.552641 18 C 11.204631 12.261241 11.123175 8.788057 7.122149 19 C 9.843950 10.894674 9.747281 7.436715 5.828072 20 H 9.536854 10.554333 9.424076 7.222876 5.774400 21 H 11.905026 12.942104 11.820227 9.541172 7.940613 22 H 12.856859 13.934904 12.800419 10.396902 8.620477 23 H 11.717913 12.802385 11.673276 9.255202 7.442874 24 H 9.320881 10.400793 9.256229 6.858481 5.089953 25 H 7.317457 8.351671 7.156356 4.912387 3.565239 26 H 7.171120 8.246811 7.145313 4.804030 3.011855 27 H 5.177392 6.193738 4.616724 2.167113 2.109239 28 H 4.826310 5.891249 5.563659 3.837933 1.090351 29 H 3.399480 4.298767 4.954749 4.302426 2.661130 30 H 2.156847 2.490487 4.301680 4.961877 4.626293 11 12 13 14 15 11 C 0.000000 12 C 1.483976 0.000000 13 C 2.495259 1.343133 0.000000 14 C 3.892940 2.524980 1.471169 0.000000 15 C 4.551841 3.069493 2.535686 1.407659 0.000000 16 C 5.938863 4.457169 3.803959 2.435437 1.391628 17 C 6.681032 5.246336 4.294005 2.823763 2.421723 18 C 6.261858 4.954706 3.769150 2.440932 2.788573 19 C 4.960512 3.749391 2.475414 1.406038 2.409794 20 H 4.966949 4.001803 2.661780 2.154984 3.396447 21 H 7.110359 5.882892 4.626515 3.420288 3.875463 22 H 7.760465 6.317058 5.380548 3.910366 3.405948 23 H 6.601524 5.127731 4.680122 3.415401 2.147282 24 H 4.228082 2.800178 2.775086 2.164678 1.086287 25 H 2.690762 2.087299 1.090393 2.166806 3.461944 26 H 2.199100 1.091403 2.109013 2.788647 2.795538 27 H 1.091386 2.199129 3.012561 4.400247 5.099965 28 H 2.086916 2.689627 3.564685 4.738578 5.275960 29 H 4.001965 4.965607 5.779586 6.994142 7.587370 30 H 5.883713 7.109990 7.945285 9.266949 9.930393 16 17 18 19 20 16 C 0.000000 17 C 1.398335 0.000000 18 C 2.411722 1.394964 0.000000 19 C 2.779847 2.416194 1.394115 0.000000 20 H 3.867604 3.399563 2.151254 1.087760 0.000000 21 H 3.400336 2.156932 1.086917 2.151381 2.471721 22 H 2.160279 1.086607 2.158373 3.402986 4.298803 23 H 1.087012 2.157802 3.398480 3.866838 4.954597 24 H 2.142618 3.399419 3.874718 3.400583 4.302600 25 H 4.601394 4.827140 4.008137 2.615487 2.335287 26 H 4.148176 5.175521 5.176870 4.166416 4.652824 27 H 6.468221 7.171522 6.703280 5.389860 5.318386 28 H 6.569945 7.315971 6.950771 5.738422 5.758767 29 H 8.849713 9.539110 9.089436 7.861588 7.719549 30 H 11.233034 11.907645 11.377343 10.089611 9.824480 21 22 23 24 25 21 H 0.000000 22 H 2.490684 0.000000 23 H 4.301695 2.488892 0.000000 24 H 4.961623 4.293629 2.457568 0.000000 25 H 4.669779 5.892093 5.563223 3.837385 0.000000 26 H 6.195007 6.191749 4.615477 2.168759 3.062583 27 H 7.512467 8.247145 7.139036 4.795437 3.030815 28 H 7.774194 8.350034 7.163785 4.926022 3.788155 29 H 9.823301 10.556133 9.429658 7.232374 5.770192 30 H 12.063902 12.944352 11.825174 9.549099 7.784057 26 27 28 29 30 26 H 0.000000 27 H 2.892465 0.000000 28 H 3.028539 3.062447 0.000000 29 H 5.309744 4.654476 2.333042 0.000000 30 H 7.506620 6.197572 4.668487 2.472093 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3890133 0.1437081 0.1434033 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4289486578 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002690 0.003147 -0.000123 Rot= 1.000000 -0.000164 0.000000 -0.000002 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101666986 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013280 0.000030722 0.000006266 2 6 -0.000000101 0.000004869 -0.000027951 3 6 -0.000146033 -0.000006512 0.000076898 4 6 0.000015722 -0.000015553 -0.000004824 5 6 -0.000006646 0.000013853 0.000000307 6 6 0.000018420 -0.000025644 0.000014572 7 1 -0.000002775 -0.000001945 0.000005294 8 1 -0.000005968 0.000011724 -0.000000638 9 1 -0.000035898 -0.000007708 -0.000009392 10 6 0.000938081 0.000761617 -0.000284339 11 6 0.000108205 0.000020015 0.000262538 12 6 0.000104281 -0.000036654 -0.000252836 13 6 0.000941935 -0.000739534 0.000373945 14 6 -0.000120783 0.000026465 -0.000088811 15 6 0.000029640 0.000009121 0.000011236 16 6 0.000011811 -0.000018923 0.000003682 17 6 -0.000001664 -0.000001058 -0.000017233 18 6 0.000005921 -0.000018284 -0.000005700 19 6 -0.000012856 0.000006803 0.000024017 20 1 -0.000002316 0.000017719 -0.000003766 21 1 0.000016228 0.000009516 -0.000006869 22 1 0.000000797 0.000001487 -0.000004664 23 1 -0.000006056 -0.000009700 0.000000267 24 1 -0.000036474 0.000003676 0.000006861 25 1 -0.000089534 0.000056446 -0.000004338 26 1 -0.000819281 0.000598846 -0.000273542 27 1 -0.000831710 -0.000599455 0.000188562 28 1 -0.000094012 -0.000061225 -0.000002640 29 1 -0.000004318 -0.000021696 0.000005051 30 1 0.000012102 -0.000008990 0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941935 RMS 0.000248314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981565 RMS 0.000163963 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00077 0.00100 0.00719 0.01794 0.01890 Eigenvalues --- 0.02011 0.02027 0.02060 0.02070 0.02104 Eigenvalues --- 0.02113 0.02126 0.02141 0.02156 0.02171 Eigenvalues --- 0.02186 0.02286 0.02327 0.02386 0.02484 Eigenvalues --- 0.02565 0.02631 0.02720 0.02804 0.02868 Eigenvalues --- 0.03063 0.12956 0.13181 0.13623 0.14450 Eigenvalues --- 0.15164 0.15552 0.15627 0.15907 0.15962 Eigenvalues --- 0.15994 0.16005 0.16008 0.16057 0.16148 Eigenvalues --- 0.16542 0.19559 0.21031 0.21655 0.21962 Eigenvalues --- 0.22093 0.22289 0.22389 0.23120 0.23336 Eigenvalues --- 0.24901 0.26699 0.33899 0.34616 0.34853 Eigenvalues --- 0.35022 0.35071 0.35083 0.35152 0.35160 Eigenvalues --- 0.35171 0.35187 0.35196 0.35219 0.35265 Eigenvalues --- 0.35332 0.35396 0.36678 0.38000 0.39166 Eigenvalues --- 0.41523 0.41699 0.42272 0.42574 0.44674 Eigenvalues --- 0.45341 0.45544 0.46213 0.46840 0.47104 Eigenvalues --- 0.47942 0.56718 0.585401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.56884186D-04 EMin= 7.66341614D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03888269 RMS(Int)= 0.00049435 Iteration 2 RMS(Cart)= 0.00145496 RMS(Int)= 0.00012831 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00012831 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000353 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000376 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 -0.00001 0.00000 0.00014 0.00014 2.63460 R2 2.63601 0.00001 0.00000 -0.00013 -0.00013 2.63588 R3 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R4 2.65705 -0.00001 0.00000 -0.00023 -0.00023 2.65681 R5 2.05556 -0.00001 0.00000 -0.00001 -0.00001 2.05555 R6 2.66020 0.00001 0.00000 0.00030 0.00030 2.66050 R7 2.78011 -0.00007 0.00000 -0.00066 -0.00066 2.77945 R8 2.62975 -0.00003 0.00000 -0.00021 -0.00021 2.62954 R9 2.05268 -0.00002 0.00000 -0.00006 -0.00006 2.05262 R10 2.64264 -0.00004 0.00000 0.00010 0.00011 2.64274 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R12 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05340 R13 2.53816 0.00015 0.00000 0.00060 0.00060 2.53876 R14 2.06046 0.00001 0.00000 0.00009 0.00009 2.06056 R15 2.80431 -0.00025 0.00000 -0.00108 -0.00108 2.80323 R16 2.06242 -0.00006 0.00000 -0.00055 -0.00055 2.06187 R17 2.53815 0.00013 0.00000 0.00055 0.00055 2.53871 R18 2.06245 -0.00005 0.00000 -0.00052 -0.00052 2.06193 R19 2.78011 -0.00006 0.00000 -0.00057 -0.00057 2.77954 R20 2.06054 0.00001 0.00000 0.00015 0.00015 2.06070 R21 2.66009 0.00001 0.00000 -0.00001 -0.00001 2.66008 R22 2.65703 0.00000 0.00000 0.00014 0.00014 2.65716 R23 2.62980 -0.00001 0.00000 0.00004 0.00004 2.62984 R24 2.05279 -0.00003 0.00000 -0.00009 -0.00009 2.05270 R25 2.64247 -0.00002 0.00000 -0.00007 -0.00007 2.64241 R26 2.05415 -0.00001 0.00000 -0.00005 -0.00005 2.05410 R27 2.63610 -0.00002 0.00000 0.00001 0.00001 2.63611 R28 2.05339 0.00000 0.00000 0.00001 0.00001 2.05340 R29 2.63450 -0.00002 0.00000 -0.00006 -0.00006 2.63443 R30 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05557 -0.00001 0.00000 -0.00007 -0.00007 2.05550 A1 2.09534 0.00001 0.00000 0.00005 0.00005 2.09539 A2 2.09015 0.00000 0.00000 -0.00037 -0.00037 2.08979 A3 2.09770 -0.00001 0.00000 0.00032 0.00032 2.09801 A4 2.11727 -0.00001 0.00000 -0.00009 -0.00009 2.11718 A5 2.08874 0.00001 0.00000 -0.00015 -0.00015 2.08859 A6 2.07718 0.00000 0.00000 0.00023 0.00023 2.07741 A7 2.05703 -0.00001 0.00000 0.00008 0.00008 2.05711 A8 2.07113 0.00007 0.00000 0.00085 0.00085 2.07198 A9 2.15503 -0.00006 0.00000 -0.00093 -0.00093 2.15410 A10 2.11024 0.00001 0.00000 -0.00007 -0.00007 2.11016 A11 2.09218 -0.00001 0.00000 -0.00032 -0.00032 2.09186 A12 2.08075 -0.00001 0.00000 0.00038 0.00037 2.08113 A13 2.10225 0.00000 0.00000 0.00002 0.00002 2.10226 A14 2.08697 0.00001 0.00000 0.00008 0.00008 2.08705 A15 2.09396 0.00000 0.00000 -0.00010 -0.00010 2.09387 A16 2.08424 0.00000 0.00000 0.00000 0.00000 2.08425 A17 2.10046 0.00000 0.00000 0.00027 0.00027 2.10073 A18 2.09848 0.00000 0.00000 -0.00028 -0.00028 2.09820 A19 2.22646 -0.00002 0.00000 -0.00156 -0.00156 2.22490 A20 2.00212 0.00000 0.00000 0.00049 0.00049 2.00261 A21 2.05457 0.00003 0.00000 0.00108 0.00108 2.05565 A22 2.16101 0.00012 0.00000 -0.00141 -0.00204 2.15897 A23 2.08962 0.00001 0.00000 -0.00080 -0.00143 2.08819 A24 2.03246 -0.00013 0.00000 0.00303 0.00240 2.03486 A25 2.16148 0.00006 0.00000 -0.00145 -0.00209 2.15939 A26 2.03240 -0.00011 0.00000 0.00262 0.00199 2.03438 A27 2.08923 0.00005 0.00000 -0.00041 -0.00104 2.08819 A28 2.22574 0.00007 0.00000 -0.00093 -0.00093 2.22481 A29 2.05514 -0.00002 0.00000 0.00070 0.00070 2.05583 A30 2.00227 -0.00005 0.00000 0.00023 0.00023 2.00250 A31 2.15486 0.00001 0.00000 -0.00076 -0.00076 2.15409 A32 2.07162 -0.00001 0.00000 0.00066 0.00066 2.07228 A33 2.05671 -0.00001 0.00000 0.00010 0.00010 2.05681 A34 2.11047 0.00000 0.00000 -0.00007 -0.00007 2.11040 A35 2.09258 0.00000 0.00000 -0.00040 -0.00040 2.09217 A36 2.08011 0.00000 0.00000 0.00045 0.00045 2.08057 A37 2.10237 0.00000 0.00000 -0.00003 -0.00003 2.10233 A38 2.08673 0.00000 0.00000 0.00005 0.00005 2.08678 A39 2.09408 -0.00001 0.00000 -0.00002 -0.00002 2.09405 A40 2.08392 0.00001 0.00000 0.00008 0.00008 2.08401 A41 2.09870 -0.00001 0.00000 0.00002 0.00002 2.09872 A42 2.10056 0.00000 0.00000 -0.00011 -0.00011 2.10046 A43 2.09552 0.00000 0.00000 0.00002 0.00002 2.09554 A44 2.09776 0.00000 0.00000 -0.00015 -0.00015 2.09762 A45 2.08991 0.00000 0.00000 0.00012 0.00012 2.09003 A46 2.11737 0.00000 0.00000 -0.00012 -0.00012 2.11724 A47 2.07725 -0.00001 0.00000 0.00006 0.00006 2.07731 A48 2.08856 0.00000 0.00000 0.00006 0.00006 2.08862 D1 -0.00196 0.00001 0.00000 -0.00108 -0.00108 -0.00304 D2 -3.14046 0.00001 0.00000 0.00024 0.00024 -3.14022 D3 3.14026 0.00000 0.00000 -0.00050 -0.00050 3.13976 D4 0.00177 0.00000 0.00000 0.00081 0.00081 0.00258 D5 -0.00161 0.00000 0.00000 -0.00029 -0.00029 -0.00191 D6 -3.14031 -0.00001 0.00000 0.00076 0.00076 -3.13956 D7 3.13935 0.00000 0.00000 -0.00088 -0.00088 3.13847 D8 0.00065 0.00000 0.00000 0.00018 0.00018 0.00082 D9 0.00545 -0.00001 0.00000 0.00200 0.00200 0.00746 D10 -3.13573 -0.00002 0.00000 0.00259 0.00259 -3.13314 D11 -3.13922 -0.00001 0.00000 0.00070 0.00070 -3.13852 D12 0.00279 -0.00001 0.00000 0.00129 0.00129 0.00407 D13 -0.00551 0.00001 0.00000 -0.00161 -0.00161 -0.00712 D14 3.12985 0.00002 0.00000 -0.00427 -0.00427 3.12558 D15 3.13565 0.00001 0.00000 -0.00223 -0.00223 3.13342 D16 -0.01218 0.00002 0.00000 -0.00489 -0.00489 -0.01706 D17 3.05747 -0.00003 0.00000 -0.02689 -0.02689 3.03058 D18 -0.07480 0.00008 0.00000 -0.02794 -0.02794 -0.10275 D19 -0.08369 -0.00003 0.00000 -0.02627 -0.02627 -0.10996 D20 3.06723 0.00007 0.00000 -0.02732 -0.02732 3.03991 D21 0.00210 0.00000 0.00000 0.00030 0.00030 0.00240 D22 3.14060 0.00000 0.00000 -0.00057 -0.00057 3.14003 D23 -3.13329 -0.00001 0.00000 0.00294 0.00294 -3.13035 D24 0.00521 -0.00001 0.00000 0.00207 0.00207 0.00727 D25 0.00154 0.00000 0.00000 0.00068 0.00068 0.00222 D26 3.14025 0.00000 0.00000 -0.00038 -0.00038 3.13987 D27 -3.13694 0.00000 0.00000 0.00155 0.00155 -3.13539 D28 0.00176 0.00000 0.00000 0.00050 0.00050 0.00226 D29 3.13040 0.00009 0.00000 0.03239 0.03234 -3.12044 D30 0.00347 0.00007 0.00000 -0.03602 -0.03597 -0.03249 D31 -0.02076 -0.00002 0.00000 0.03347 0.03342 0.01266 D32 3.13550 -0.00004 0.00000 -0.03494 -0.03489 3.10061 D33 1.82212 0.00094 0.00000 0.00000 0.00000 1.82212 D34 -1.33284 0.00096 0.00000 0.06681 0.06683 -1.26601 D35 -1.33369 0.00096 0.00000 0.06632 0.06636 -1.26734 D36 1.79453 0.00098 0.00000 0.13313 0.13318 1.92772 D37 3.12985 0.00007 0.00000 0.03295 0.03290 -3.12043 D38 -0.02225 -0.00003 0.00000 0.03330 0.03326 0.01101 D39 0.00203 0.00006 0.00000 -0.03594 -0.03590 -0.03386 D40 3.13312 -0.00005 0.00000 -0.03559 -0.03554 3.09758 D41 -0.10061 -0.00005 0.00000 -0.03132 -0.03132 -0.13193 D42 3.04152 -0.00005 0.00000 -0.03163 -0.03163 3.00988 D43 3.05122 0.00005 0.00000 -0.03167 -0.03167 3.01955 D44 -0.08984 0.00006 0.00000 -0.03198 -0.03198 -0.12182 D45 3.13584 0.00002 0.00000 -0.00252 -0.00252 3.13332 D46 -0.01333 0.00002 0.00000 -0.00494 -0.00494 -0.01826 D47 -0.00628 0.00001 0.00000 -0.00222 -0.00222 -0.00850 D48 3.12774 0.00001 0.00000 -0.00463 -0.00463 3.12311 D49 -3.13571 -0.00002 0.00000 0.00232 0.00232 -3.13339 D50 0.00258 -0.00001 0.00000 0.00153 0.00153 0.00411 D51 0.00639 -0.00001 0.00000 0.00203 0.00203 0.00842 D52 -3.13850 -0.00001 0.00000 0.00124 0.00124 -3.13726 D53 0.00230 0.00000 0.00000 0.00108 0.00108 0.00338 D54 3.14020 0.00000 0.00000 -0.00055 -0.00055 3.13965 D55 -3.13177 -0.00001 0.00000 0.00348 0.00348 -3.12829 D56 0.00613 -0.00001 0.00000 0.00185 0.00185 0.00798 D57 0.00179 0.00000 0.00000 0.00032 0.00032 0.00211 D58 3.14008 0.00000 0.00000 -0.00086 -0.00086 3.13922 D59 -3.13609 0.00000 0.00000 0.00195 0.00195 -3.13414 D60 0.00220 0.00000 0.00000 0.00078 0.00078 0.00298 D61 -0.00170 0.00000 0.00000 -0.00051 -0.00051 -0.00222 D62 3.13900 0.00000 0.00000 -0.00081 -0.00081 3.13820 D63 -3.13999 0.00000 0.00000 0.00066 0.00066 -3.13933 D64 0.00071 0.00000 0.00000 0.00037 0.00037 0.00108 D65 -0.00248 0.00001 0.00000 -0.00069 -0.00069 -0.00317 D66 -3.14075 0.00000 0.00000 0.00010 0.00010 -3.14065 D67 3.14000 0.00000 0.00000 -0.00040 -0.00040 3.13960 D68 0.00173 0.00000 0.00000 0.00039 0.00039 0.00212 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.149724 0.001800 NO RMS Displacement 0.039866 0.001200 NO Predicted change in Energy=-1.342031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372352 0.871676 -0.136013 2 6 0 0.432930 1.069481 1.242722 3 6 0 1.285652 0.300760 2.054237 4 6 0 2.087281 -0.673299 1.429171 5 6 0 2.028312 -0.871775 0.053167 6 6 0 1.169775 -0.101731 -0.737837 7 1 0 1.127930 -0.258814 -1.812222 8 1 0 2.657943 -1.628851 -0.407225 9 1 0 2.768801 -1.275239 2.023331 10 6 0 1.296142 0.550128 3.503725 11 6 0 1.944869 -0.150252 4.448969 12 6 0 1.875777 0.161947 5.897504 13 6 0 1.156091 -0.550225 6.780485 14 6 0 1.009229 -0.301655 8.222738 15 6 0 1.751695 0.668683 8.921796 16 6 0 1.563469 0.866938 10.286332 17 6 0 0.631780 0.099458 10.992148 18 6 0 -0.108187 -0.871225 10.316746 19 6 0 0.081527 -1.068415 8.949784 20 1 0 -0.499572 -1.826479 8.429395 21 1 0 -0.833508 -1.477131 10.853521 22 1 0 0.489112 0.255578 12.057978 23 1 0 2.150087 1.621100 10.804647 24 1 0 2.489710 1.267659 8.395980 25 1 0 0.601164 -1.411481 6.407084 26 1 0 2.409338 1.053594 6.230432 27 1 0 2.523265 -1.031191 4.166311 28 1 0 0.695725 1.401897 3.824599 29 1 0 -0.192672 1.829458 1.705602 30 1 0 -0.297337 1.479406 -0.738908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394169 0.000000 3 C 2.440750 1.405925 0.000000 4 C 2.788858 2.410171 1.407873 0.000000 5 C 2.411973 2.780065 2.435296 1.391495 0.000000 6 C 1.394846 2.416049 2.823315 2.421659 1.398478 7 H 2.158375 3.402951 3.909925 3.405699 2.160112 8 H 3.398546 3.867041 3.415461 2.147344 1.086996 9 H 3.874916 3.400493 2.164360 1.086198 2.143047 10 C 3.768883 2.475277 1.470819 2.535044 3.803187 11 C 4.953707 3.748831 2.524424 3.068068 4.455406 12 C 6.258381 4.957058 3.890786 4.550645 5.937013 13 C 7.104506 5.814915 4.803996 5.433123 6.791243 14 C 8.464694 7.136719 6.204008 6.888604 8.252603 15 C 9.164480 7.801792 6.893180 7.619250 9.005671 16 C 10.490189 9.116251 8.256217 9.005333 10.390230 17 C 11.157938 9.799581 8.964056 9.703925 11.070452 18 C 10.607959 9.295002 8.460815 9.156869 10.483592 19 C 9.295173 8.005804 7.132540 7.793509 9.109250 20 H 9.022556 7.804128 6.953762 7.551475 8.801299 21 H 11.302250 10.022802 9.223835 9.899269 11.189465 22 H 12.210104 10.845984 10.035504 10.788350 12.155474 23 H 11.109457 9.730536 8.891581 9.652345 11.037373 24 H 8.799711 7.445718 6.527047 7.243320 8.625114 25 H 6.933779 5.731851 4.727321 5.247197 6.534547 26 H 6.686855 5.365043 4.389764 5.112532 6.481576 27 H 5.172749 4.162896 2.786868 2.794656 4.145883 28 H 4.009009 2.616419 2.166725 3.461350 4.600986 29 H 2.151313 1.087750 2.154973 3.396821 3.867813 30 H 1.086876 2.151321 3.420047 3.875707 3.400599 6 7 8 9 10 6 C 0.000000 7 H 1.086614 0.000000 8 H 2.157787 2.488365 0.000000 9 H 3.399713 4.293838 2.458644 0.000000 10 C 4.293220 5.379775 4.679528 2.773491 0.000000 11 C 5.244624 6.315195 5.126144 2.797889 1.343453 12 C 6.678002 7.757332 6.600632 4.227554 2.493359 13 C 7.531700 8.597694 7.421737 5.075135 3.459415 14 C 8.964243 10.035754 8.885717 6.517408 4.803846 15 C 9.707764 10.792056 9.650419 7.238934 5.438481 16 C 11.073645 12.158620 11.035353 8.620844 6.795263 17 C 11.744039 12.818986 11.706327 9.321820 7.531331 18 C 11.154780 12.207166 11.100857 8.787550 7.099975 19 C 9.796365 10.843025 9.721400 7.432360 5.809865 20 H 9.476266 10.487949 9.385884 7.212752 5.756308 21 H 11.843329 12.874494 11.790575 9.538849 7.916103 22 H 12.818886 13.894429 12.792036 10.403582 8.597285 23 H 11.711452 12.797042 11.684442 9.267314 7.428302 24 H 9.329741 10.411146 9.269007 6.866941 5.086611 25 H 7.286197 8.316437 7.121264 4.892290 3.572170 26 H 7.171336 8.249164 7.163505 4.822072 2.987911 27 H 5.171702 6.187600 4.614387 2.170763 2.108417 28 H 4.827156 5.892242 5.562739 3.835266 1.090400 29 H 3.399433 4.298832 4.954790 4.302373 2.662048 30 H 2.156945 2.490943 4.301738 4.961777 4.626301 11 12 13 14 15 11 C 0.000000 12 C 1.483406 0.000000 13 C 2.493615 1.343426 0.000000 14 C 3.890974 2.524390 1.470867 0.000000 15 C 4.551280 3.068961 2.534895 1.407656 0.000000 16 C 5.937588 4.456048 3.803324 2.435408 1.391651 17 C 6.678304 5.244695 4.293610 2.823648 2.421690 18 C 6.258246 4.953106 3.769162 2.440881 2.788614 19 C 4.957055 3.748271 2.475695 1.406111 2.409928 20 H 4.962743 4.000824 2.662508 2.155058 3.396542 21 H 7.106213 5.881234 4.626800 3.420299 3.875481 22 H 7.757638 6.315303 5.380159 3.910255 3.405937 23 H 6.601094 5.126834 4.679376 3.415377 2.147311 24 H 4.229210 2.800338 2.773638 2.164390 1.086242 25 H 2.688950 2.088058 1.090474 2.166756 3.460430 26 H 2.199679 1.091129 2.108417 2.786806 2.797158 27 H 1.091097 2.199966 2.989047 4.390801 5.108770 28 H 2.087910 2.688296 3.572112 4.726945 5.256814 29 H 4.001799 4.962975 5.765110 6.961269 7.563162 30 H 5.881950 7.106341 7.922949 9.229864 9.908834 16 17 18 19 20 16 C 0.000000 17 C 1.398301 0.000000 18 C 2.411757 1.394971 0.000000 19 C 2.779947 2.416186 1.394081 0.000000 20 H 3.867667 3.399543 2.151229 1.087723 0.000000 21 H 3.400274 2.156831 1.086894 2.151407 2.471830 22 H 2.160262 1.086610 2.158319 3.402933 4.298729 23 H 1.086983 2.157732 3.398461 3.866904 4.954626 24 H 2.142880 3.399513 3.874693 3.400483 4.302397 25 H 4.600629 4.827699 4.010052 2.617831 2.339570 26 H 4.147368 5.171462 5.171153 4.161310 4.646721 27 H 6.479102 7.172735 6.691635 5.370762 5.286200 28 H 6.541648 7.285204 6.925413 5.722518 5.749374 29 H 8.811323 9.482223 9.025111 7.807114 7.659599 30 H 11.197930 11.848425 11.304368 10.025252 9.748208 21 22 23 24 25 21 H 0.000000 22 H 2.490446 0.000000 23 H 4.301542 2.488840 0.000000 24 H 4.961568 4.293825 2.458037 0.000000 25 H 4.672622 5.892728 5.561859 3.834071 0.000000 26 H 6.188180 6.187438 4.616570 2.177586 3.062236 27 H 7.495703 8.250573 7.158311 4.814139 2.976601 28 H 7.748103 8.315364 7.133323 4.912630 3.820114 29 H 9.748263 10.493504 9.398115 7.229934 5.765223 30 H 11.975516 12.879306 11.801001 9.552938 7.760782 26 27 28 29 30 26 H 0.000000 27 H 2.935967 0.000000 28 H 2.974192 3.062122 0.000000 29 H 5.276979 4.649164 2.337136 0.000000 30 H 7.488598 6.190320 4.670949 2.471663 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3436761 0.1444187 0.1442851 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9429516794 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005386 0.000830 0.000364 Rot= 1.000000 -0.000036 -0.000017 0.000008 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101800554 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007091 0.000077568 0.000115697 2 6 -0.000094518 0.000039385 -0.000127059 3 6 0.000045717 -0.000092518 0.000101454 4 6 -0.000015182 0.000052067 0.000030360 5 6 -0.000041954 0.000004041 -0.000057913 6 6 0.000068352 -0.000076963 -0.000014952 7 1 -0.000022256 0.000020262 -0.000000849 8 1 0.000003808 0.000007001 0.000001065 9 1 -0.000002882 -0.000002078 -0.000007043 10 6 0.002192272 0.001767045 -0.000516295 11 6 -0.002183492 -0.003230780 0.001085057 12 6 -0.002134555 0.003222484 -0.001279910 13 6 0.002104624 -0.001775784 0.000716951 14 6 -0.000020592 -0.000016296 -0.000088450 15 6 -0.000009319 0.000049461 0.000025192 16 6 0.000020076 -0.000043602 0.000001104 17 6 0.000026488 0.000041673 0.000026246 18 6 -0.000006655 -0.000007328 -0.000049089 19 6 -0.000000232 -0.000021395 0.000027170 20 1 -0.000007630 -0.000006704 -0.000014408 21 1 0.000003371 -0.000009624 -0.000014844 22 1 0.000004487 0.000006574 -0.000007917 23 1 0.000004464 0.000009271 0.000003864 24 1 0.000015164 0.000005938 -0.000013551 25 1 0.000021561 -0.000023730 0.000014276 26 1 0.000000912 0.000007559 0.000010955 27 1 -0.000003063 -0.000009202 0.000043372 28 1 0.000021451 0.000027363 0.000001714 29 1 0.000012563 -0.000007079 0.000018890 30 1 0.000004112 -0.000014610 -0.000031091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230780 RMS 0.000740646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959597 RMS 0.000351197 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-04 DEPred=-1.34D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.3992D-01 6.2338D-01 Trust test= 9.95D-01 RLast= 2.08D-01 DXMaxT set to 5.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00102 0.00713 0.01794 0.01890 Eigenvalues --- 0.02012 0.02028 0.02060 0.02070 0.02104 Eigenvalues --- 0.02113 0.02126 0.02141 0.02156 0.02172 Eigenvalues --- 0.02186 0.02285 0.02327 0.02386 0.02484 Eigenvalues --- 0.02566 0.02629 0.02720 0.02805 0.02872 Eigenvalues --- 0.03065 0.12959 0.13180 0.13629 0.14451 Eigenvalues --- 0.15161 0.15548 0.15628 0.15906 0.15960 Eigenvalues --- 0.15995 0.16005 0.16008 0.16058 0.16149 Eigenvalues --- 0.16538 0.19571 0.21032 0.21655 0.21963 Eigenvalues --- 0.22093 0.22290 0.22392 0.23121 0.23336 Eigenvalues --- 0.24917 0.26698 0.33898 0.34614 0.34852 Eigenvalues --- 0.35021 0.35071 0.35082 0.35152 0.35159 Eigenvalues --- 0.35171 0.35186 0.35195 0.35219 0.35265 Eigenvalues --- 0.35328 0.35396 0.36671 0.37999 0.39165 Eigenvalues --- 0.41524 0.41699 0.42272 0.42574 0.44675 Eigenvalues --- 0.45341 0.45544 0.46215 0.46842 0.47104 Eigenvalues --- 0.47942 0.56718 0.585321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78309274D-06 EMin= 7.68760172D-04 Quartic linear search produced a step of 0.03178. Iteration 1 RMS(Cart)= 0.00293174 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 -0.00006 0.00000 -0.00017 -0.00016 2.63443 R2 2.63588 0.00005 0.00000 0.00016 0.00015 2.63603 R3 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R4 2.65681 0.00010 -0.00001 0.00029 0.00028 2.65710 R5 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R6 2.66050 -0.00003 0.00001 -0.00007 -0.00006 2.66043 R7 2.77945 -0.00003 -0.00002 -0.00014 -0.00016 2.77928 R8 2.62954 0.00004 -0.00001 0.00013 0.00012 2.62967 R9 2.05262 0.00000 0.00000 -0.00001 -0.00001 2.05261 R10 2.64274 -0.00004 0.00000 -0.00014 -0.00014 2.64260 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53876 0.00022 0.00002 0.00044 0.00046 2.53921 R14 2.06056 0.00001 0.00000 0.00004 0.00005 2.06060 R15 2.80323 -0.00032 -0.00003 -0.00117 -0.00121 2.80202 R16 2.06187 -0.00001 -0.00002 0.00003 0.00002 2.06189 R17 2.53871 0.00020 0.00002 0.00043 0.00045 2.53916 R18 2.06193 0.00001 -0.00002 0.00007 0.00005 2.06199 R19 2.77954 -0.00010 -0.00002 -0.00030 -0.00031 2.77922 R20 2.06070 0.00000 0.00000 0.00001 0.00002 2.06071 R21 2.66008 0.00004 0.00000 0.00018 0.00018 2.66027 R22 2.65716 -0.00002 0.00000 -0.00009 -0.00009 2.65707 R23 2.62984 -0.00002 0.00000 -0.00007 -0.00007 2.62977 R24 2.05270 0.00002 0.00000 0.00004 0.00003 2.05273 R25 2.64241 -0.00002 0.00000 -0.00002 -0.00002 2.64239 R26 2.05410 0.00001 0.00000 0.00003 0.00003 2.05413 R27 2.63611 0.00006 0.00000 0.00008 0.00008 2.63620 R28 2.05340 -0.00001 0.00000 -0.00002 -0.00002 2.05338 R29 2.63443 -0.00003 0.00000 0.00000 0.00000 2.63443 R30 2.05393 0.00000 0.00000 -0.00002 -0.00002 2.05392 R31 2.05550 0.00002 0.00000 0.00004 0.00004 2.05554 A1 2.09539 0.00001 0.00000 0.00004 0.00004 2.09543 A2 2.08979 0.00003 -0.00001 0.00028 0.00027 2.09005 A3 2.09801 -0.00004 0.00001 -0.00032 -0.00031 2.09771 A4 2.11718 0.00000 0.00000 -0.00003 -0.00003 2.11714 A5 2.08859 0.00003 0.00000 0.00021 0.00021 2.08880 A6 2.07741 -0.00002 0.00001 -0.00018 -0.00017 2.07723 A7 2.05711 -0.00002 0.00000 -0.00005 -0.00004 2.05707 A8 2.07198 -0.00003 0.00003 -0.00008 -0.00005 2.07193 A9 2.15410 0.00005 -0.00003 0.00013 0.00010 2.15419 A10 2.11016 0.00001 0.00000 0.00004 0.00004 2.11020 A11 2.09186 0.00000 -0.00001 -0.00002 -0.00003 2.09183 A12 2.08113 -0.00001 0.00001 -0.00002 -0.00001 2.08112 A13 2.10226 0.00000 0.00000 -0.00002 -0.00002 2.10225 A14 2.08705 0.00000 0.00000 -0.00003 -0.00002 2.08703 A15 2.09387 0.00000 0.00000 0.00004 0.00004 2.09390 A16 2.08425 0.00000 0.00000 0.00001 0.00001 2.08426 A17 2.10073 -0.00003 0.00001 -0.00022 -0.00021 2.10052 A18 2.09820 0.00003 -0.00001 0.00021 0.00020 2.09840 A19 2.22490 0.00007 -0.00005 0.00018 0.00013 2.22502 A20 2.00261 -0.00003 0.00002 0.00000 0.00002 2.00262 A21 2.05565 -0.00004 0.00003 -0.00018 -0.00015 2.05551 A22 2.15897 0.00015 -0.00006 0.00082 0.00073 2.15970 A23 2.08819 0.00005 -0.00005 -0.00035 -0.00041 2.08778 A24 2.03486 -0.00013 0.00008 -0.00050 -0.00044 2.03441 A25 2.15939 0.00020 -0.00007 0.00111 0.00102 2.16041 A26 2.03438 -0.00010 0.00006 -0.00034 -0.00029 2.03409 A27 2.08819 -0.00003 -0.00003 -0.00077 -0.00083 2.08736 A28 2.22481 -0.00013 -0.00003 -0.00056 -0.00059 2.22422 A29 2.05583 0.00007 0.00002 0.00034 0.00036 2.05620 A30 2.00250 0.00005 0.00001 0.00022 0.00023 2.00273 A31 2.15409 -0.00005 -0.00002 -0.00013 -0.00016 2.15394 A32 2.07228 0.00002 0.00002 0.00008 0.00010 2.07238 A33 2.05681 0.00002 0.00000 0.00005 0.00006 2.05687 A34 2.11040 0.00000 0.00000 0.00003 0.00003 2.11043 A35 2.09217 0.00000 -0.00001 -0.00007 -0.00009 2.09209 A36 2.08057 0.00001 0.00001 0.00004 0.00006 2.08062 A37 2.10233 -0.00001 0.00000 -0.00006 -0.00006 2.10228 A38 2.08678 0.00000 0.00000 0.00004 0.00004 2.08682 A39 2.09405 0.00001 0.00000 0.00002 0.00002 2.09407 A40 2.08401 0.00000 0.00000 -0.00001 -0.00001 2.08400 A41 2.09872 -0.00001 0.00000 -0.00008 -0.00008 2.09864 A42 2.10046 0.00001 0.00000 0.00009 0.00009 2.10054 A43 2.09554 0.00002 0.00000 0.00011 0.00011 2.09565 A44 2.09762 0.00001 0.00000 0.00008 0.00008 2.09769 A45 2.09003 -0.00002 0.00000 -0.00019 -0.00018 2.08985 A46 2.11724 -0.00003 0.00000 -0.00012 -0.00013 2.11712 A47 2.07731 0.00001 0.00000 0.00006 0.00006 2.07737 A48 2.08862 0.00002 0.00000 0.00006 0.00007 2.08869 D1 -0.00304 0.00001 -0.00003 0.00033 0.00029 -0.00274 D2 -3.14022 0.00000 0.00001 0.00009 0.00010 -3.14012 D3 3.13976 0.00000 -0.00002 0.00007 0.00005 3.13982 D4 0.00258 -0.00001 0.00003 -0.00016 -0.00014 0.00244 D5 -0.00191 -0.00001 -0.00001 -0.00022 -0.00023 -0.00214 D6 -3.13956 -0.00001 0.00002 -0.00019 -0.00017 -3.13972 D7 3.13847 0.00000 -0.00003 0.00003 0.00001 3.13848 D8 0.00082 0.00000 0.00001 0.00007 0.00007 0.00090 D9 0.00746 -0.00001 0.00006 -0.00002 0.00005 0.00750 D10 -3.13314 -0.00001 0.00008 -0.00028 -0.00020 -3.13334 D11 -3.13852 0.00000 0.00002 0.00022 0.00024 -3.13828 D12 0.00407 0.00000 0.00004 -0.00005 -0.00001 0.00407 D13 -0.00712 0.00000 -0.00005 -0.00040 -0.00045 -0.00757 D14 3.12558 0.00000 -0.00014 -0.00054 -0.00068 3.12490 D15 3.13342 0.00000 -0.00007 -0.00012 -0.00019 3.13323 D16 -0.01706 0.00001 -0.00016 -0.00026 -0.00042 -0.01748 D17 3.03058 0.00000 -0.00085 -0.00326 -0.00412 3.02646 D18 -0.10275 0.00000 -0.00089 -0.00299 -0.00388 -0.10662 D19 -0.10996 -0.00001 -0.00083 -0.00355 -0.00438 -0.11434 D20 3.03991 -0.00001 -0.00087 -0.00327 -0.00414 3.03577 D21 0.00240 0.00001 0.00001 0.00051 0.00052 0.00292 D22 3.14003 0.00000 -0.00002 -0.00004 -0.00006 3.13997 D23 -3.13035 0.00000 0.00009 0.00065 0.00074 -3.12961 D24 0.00727 0.00000 0.00007 0.00011 0.00017 0.00744 D25 0.00222 0.00000 0.00002 -0.00019 -0.00017 0.00205 D26 3.13987 0.00000 -0.00001 -0.00022 -0.00024 3.13964 D27 -3.13539 0.00001 0.00005 0.00036 0.00041 -3.13498 D28 0.00226 0.00000 0.00002 0.00032 0.00034 0.00260 D29 -3.12044 -0.00071 0.00103 0.00100 0.00202 -3.11842 D30 -0.03249 0.00077 -0.00114 0.00034 -0.00080 -0.03329 D31 0.01266 -0.00071 0.00106 0.00072 0.00178 0.01444 D32 3.10061 0.00077 -0.00111 0.00006 -0.00105 3.09957 D33 1.82212 0.00296 0.00000 0.00000 0.00000 1.82212 D34 -1.26601 0.00152 0.00212 0.00011 0.00223 -1.26378 D35 -1.26734 0.00152 0.00211 0.00064 0.00275 -1.26459 D36 1.92772 0.00008 0.00423 0.00074 0.00498 1.93269 D37 -3.12043 -0.00071 0.00105 0.00090 0.00195 -3.11849 D38 0.01101 -0.00071 0.00106 0.00152 0.00258 0.01358 D39 -0.03386 0.00077 -0.00114 0.00081 -0.00033 -0.03420 D40 3.09758 0.00077 -0.00113 0.00143 0.00030 3.09787 D41 -0.13193 0.00001 -0.00100 0.00464 0.00364 -0.12829 D42 3.00988 0.00001 -0.00101 0.00439 0.00339 3.01327 D43 3.01955 0.00000 -0.00101 0.00403 0.00303 3.02257 D44 -0.12182 0.00000 -0.00102 0.00379 0.00277 -0.11905 D45 3.13332 0.00000 -0.00008 0.00037 0.00029 3.13361 D46 -0.01826 0.00000 -0.00016 0.00038 0.00022 -0.01804 D47 -0.00850 0.00001 -0.00007 0.00061 0.00054 -0.00796 D48 3.12311 0.00000 -0.00015 0.00062 0.00047 3.12358 D49 -3.13339 0.00000 0.00007 0.00002 0.00010 -3.13330 D50 0.00411 0.00000 0.00005 -0.00013 -0.00008 0.00403 D51 0.00842 0.00000 0.00006 -0.00021 -0.00014 0.00827 D52 -3.13726 0.00000 0.00004 -0.00036 -0.00032 -3.13758 D53 0.00338 -0.00001 0.00003 -0.00068 -0.00065 0.00274 D54 3.13965 0.00000 -0.00002 -0.00001 -0.00003 3.13962 D55 -3.12829 -0.00001 0.00011 -0.00069 -0.00058 -3.12886 D56 0.00798 0.00001 0.00006 -0.00001 0.00005 0.00802 D57 0.00211 0.00001 0.00001 0.00032 0.00033 0.00244 D58 3.13922 0.00001 -0.00003 0.00052 0.00049 3.13972 D59 -3.13414 0.00000 0.00006 -0.00035 -0.00029 -3.13443 D60 0.00298 0.00000 0.00002 -0.00016 -0.00013 0.00285 D61 -0.00222 0.00000 -0.00002 0.00008 0.00006 -0.00215 D62 3.13820 0.00000 -0.00003 0.00000 -0.00003 3.13817 D63 -3.13933 0.00000 0.00002 -0.00012 -0.00009 -3.13942 D64 0.00108 0.00000 0.00001 -0.00020 -0.00019 0.00090 D65 -0.00317 -0.00001 -0.00002 -0.00013 -0.00016 -0.00332 D66 -3.14065 0.00000 0.00000 0.00002 0.00002 -3.14063 D67 3.13960 0.00000 -0.00001 -0.00005 -0.00007 3.13953 D68 0.00212 0.00000 0.00001 0.00010 0.00011 0.00223 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.012549 0.001800 NO RMS Displacement 0.002934 0.001200 NO Predicted change in Energy=-1.035105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371728 0.872601 -0.134576 2 6 0 0.433634 1.070194 1.244044 3 6 0 1.287353 0.301348 2.054654 4 6 0 2.088467 -0.672430 1.428563 5 6 0 2.027781 -0.871004 0.052582 6 6 0 1.168445 -0.100902 -0.737367 7 1 0 1.125263 -0.257736 -1.811735 8 1 0 2.657123 -1.627855 -0.408571 9 1 0 2.771116 -1.273959 2.021832 10 6 0 1.299404 0.550682 3.504048 11 6 0 1.945701 -0.152325 4.449349 12 6 0 1.877023 0.157850 5.897684 13 6 0 1.155441 -0.552952 6.780586 14 6 0 1.008443 -0.302892 8.222398 15 6 0 1.749379 0.669845 8.919939 16 6 0 1.561513 0.869393 10.284298 17 6 0 0.631188 0.101409 10.991344 18 6 0 -0.107453 -0.871338 10.317373 19 6 0 0.082202 -1.070193 8.950643 20 1 0 -0.497887 -1.829853 8.431412 21 1 0 -0.831704 -1.477712 10.855044 22 1 0 0.488486 0.258878 12.056963 23 1 0 2.146910 1.625349 10.801412 24 1 0 2.485948 1.269587 8.392933 25 1 0 0.599781 -1.413927 6.407602 26 1 0 2.411191 1.048864 6.231420 27 1 0 2.519724 -1.036002 4.166288 28 1 0 0.702365 1.404755 3.825184 29 1 0 -0.191380 1.830087 1.707826 30 1 0 -0.298505 1.480238 -0.736969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394083 0.000000 3 C 2.440783 1.406076 0.000000 4 C 2.788856 2.410241 1.407842 0.000000 5 C 2.411990 2.780132 2.435351 1.391560 0.000000 6 C 1.394928 2.416072 2.823353 2.421640 1.398404 7 H 2.158319 3.402872 3.909963 3.405770 2.160165 8 H 3.398585 3.867106 3.415490 2.147386 1.086994 9 H 3.874903 3.400563 2.164306 1.086192 2.143097 10 C 3.768792 2.475292 1.470733 2.535007 3.803202 11 C 4.953810 3.748985 2.524640 3.068557 4.455873 12 C 6.258190 4.957027 3.890654 4.550507 5.936876 13 C 7.103933 5.814543 4.804338 5.434056 6.791773 14 C 8.463226 7.135348 6.203544 6.889064 8.252739 15 C 9.160964 7.798130 6.890675 7.618228 9.004541 16 C 10.486588 9.112554 8.253780 9.004385 10.389149 17 C 11.155633 9.797318 8.962978 9.704086 11.070347 18 C 10.607269 9.294494 8.461276 9.158197 10.484520 19 C 9.295132 8.006025 7.133595 7.795191 9.110458 20 H 9.024169 7.806168 6.956446 7.554386 8.803589 21 H 11.302387 10.023185 9.225092 9.901233 11.190976 22 H 12.207535 10.843453 10.034251 10.788427 12.155297 23 H 11.104672 9.725575 8.888060 9.650571 11.035549 24 H 8.794653 7.440321 6.522875 7.240986 8.622848 25 H 6.933997 5.732434 4.728962 5.249461 6.536072 26 H 6.687030 5.365175 4.389438 5.112185 6.481584 27 H 5.172434 4.162613 2.786798 2.795229 4.146301 28 H 4.009015 2.616569 2.166678 3.461180 4.600906 29 H 2.151352 1.087738 2.154990 3.396805 3.867868 30 H 1.086883 2.151412 3.420217 3.875712 3.400491 6 7 8 9 10 6 C 0.000000 7 H 1.086613 0.000000 8 H 2.157743 2.488512 0.000000 9 H 3.399676 4.293923 2.458677 0.000000 10 C 4.293171 5.379723 4.679531 2.773484 0.000000 11 C 5.244883 6.315490 5.126665 2.798609 1.343694 12 C 6.677795 7.757126 6.600466 4.227495 2.493482 13 C 7.531543 8.597444 7.422563 5.077007 3.460410 14 C 8.963470 10.034915 8.886354 6.518973 4.803756 15 C 9.705416 10.789753 9.650105 7.239213 5.435858 16 C 11.071273 12.156264 11.035128 8.621221 6.792795 17 C 11.742753 12.817642 11.706956 9.323255 7.530469 18 C 11.154764 12.207021 11.102300 8.790009 7.100900 19 C 9.796785 10.843286 9.722967 7.435066 5.811558 20 H 9.477998 10.489434 9.388300 7.216517 5.759871 21 H 11.843994 12.874990 11.792517 9.541879 7.917900 22 H 12.817436 13.892918 12.792665 10.404992 8.596225 23 H 11.708150 12.793798 11.683637 9.266966 7.424601 24 H 9.326116 10.407663 9.267736 6.865994 5.081920 25 H 7.286838 8.316876 7.123106 4.895842 3.574883 26 H 7.171497 8.249434 7.163433 4.821378 2.987108 27 H 5.171673 6.187648 4.615030 2.172214 2.108390 28 H 4.827122 5.892163 5.562596 3.835012 1.090424 29 H 3.399531 4.298822 4.954843 4.302334 2.661903 30 H 2.156837 2.490540 4.301607 4.961769 4.626404 11 12 13 14 15 11 C 0.000000 12 C 1.482767 0.000000 13 C 2.493928 1.343665 0.000000 14 C 3.890632 2.524085 1.470700 0.000000 15 C 4.549800 3.067973 2.534724 1.407753 0.000000 16 C 5.936172 4.455134 3.803151 2.435482 1.391614 17 C 6.677576 5.244107 4.293427 2.823623 2.421609 18 C 6.258284 4.952880 3.768969 2.440753 2.788528 19 C 4.957495 3.748337 2.475586 1.406063 2.410011 20 H 4.964075 4.001367 2.662554 2.155070 3.396668 21 H 7.106585 5.881129 4.626568 3.420112 3.875387 22 H 7.756826 6.314662 5.379968 3.910222 3.405828 23 H 6.599191 5.125714 4.679215 3.415485 2.147315 24 H 4.226766 2.798753 2.773366 2.164439 1.086259 25 H 2.690333 2.088503 1.090482 2.166768 3.460566 26 H 2.198934 1.091156 2.108153 2.785488 2.794600 27 H 1.091105 2.199109 2.988170 4.390153 5.108869 28 H 2.088053 2.688838 3.573835 4.727074 5.252890 29 H 4.001628 4.962820 5.764173 6.959082 7.558259 30 H 5.882145 7.106353 7.922213 9.228105 9.904870 16 17 18 19 20 16 C 0.000000 17 C 1.398290 0.000000 18 C 2.411780 1.395014 0.000000 19 C 2.780106 2.416299 1.394081 0.000000 20 H 3.867847 3.399683 2.151288 1.087745 0.000000 21 H 3.400314 2.156909 1.086885 2.151288 2.471726 22 H 2.160198 1.086602 2.158403 3.403046 4.298878 23 H 1.086999 2.157748 3.398513 3.867081 4.954824 24 H 2.142895 3.399487 3.874629 3.400530 4.302474 25 H 4.600787 4.827828 4.010098 2.617842 2.339588 26 H 4.144875 5.169426 5.169696 4.160381 4.646473 27 H 6.479101 7.172285 6.690666 5.369612 5.284644 28 H 6.537959 7.284067 6.927115 5.725408 5.755052 29 H 8.806329 9.478853 9.023804 7.806719 7.661312 30 H 11.193799 11.845625 11.303313 10.024943 9.749650 21 22 23 24 25 21 H 0.000000 22 H 2.490634 0.000000 23 H 4.301628 2.488779 0.000000 24 H 4.961497 4.293775 2.458106 0.000000 25 H 4.672574 5.892872 5.562048 3.834111 0.000000 26 H 6.186910 6.185291 4.613785 2.174040 3.062285 27 H 7.494440 8.250176 7.158677 4.814707 2.975315 28 H 7.751188 8.313902 7.127632 4.905484 3.824183 29 H 9.747981 10.489783 9.391636 7.223081 5.765194 30 H 11.975331 12.876171 11.795566 9.547391 7.760671 26 27 28 29 30 26 H 0.000000 27 H 2.936531 0.000000 28 H 2.972661 3.062097 0.000000 29 H 5.276986 4.648504 2.337283 0.000000 30 H 7.489124 6.189977 4.671261 2.472022 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3422011 0.1444513 0.1443053 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9603796608 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000574 0.000139 -0.000109 Rot= 1.000000 -0.000014 0.000023 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101801556 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010128 0.000018040 0.000047122 2 6 -0.000016876 0.000015865 -0.000033667 3 6 0.000036285 -0.000032472 0.000019464 4 6 -0.000023937 0.000026931 0.000015634 5 6 0.000000828 0.000015281 -0.000022057 6 6 0.000014249 -0.000030439 -0.000007892 7 1 -0.000006621 0.000008229 0.000000586 8 1 -0.000000330 0.000001340 0.000002682 9 1 -0.000002646 -0.000008223 0.000002506 10 6 0.002313668 0.001747133 -0.000273530 11 6 -0.002340794 -0.003482313 0.000651896 12 6 -0.002313312 0.003454808 -0.000881741 13 6 0.002305711 -0.001725410 0.000467966 14 6 0.000033272 0.000032140 -0.000022400 15 6 -0.000002283 -0.000011791 0.000002674 16 6 -0.000003312 -0.000004599 -0.000017475 17 6 -0.000000289 -0.000003331 0.000014180 18 6 -0.000001585 -0.000006837 -0.000017964 19 6 -0.000011840 -0.000002181 0.000045154 20 1 0.000004423 0.000000160 -0.000003741 21 1 0.000000035 -0.000002734 0.000004219 22 1 -0.000000781 -0.000007569 -0.000001700 23 1 0.000002437 -0.000002364 -0.000000901 24 1 0.000004410 -0.000000572 0.000015430 25 1 0.000007234 0.000002631 0.000000198 26 1 -0.000001995 0.000002472 -0.000000615 27 1 0.000009014 -0.000010034 -0.000007860 28 1 0.000005103 0.000004297 -0.000000063 29 1 0.000000365 0.000000940 0.000006219 30 1 -0.000000303 0.000000601 -0.000004324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482313 RMS 0.000768154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039410 RMS 0.000357171 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.00D-06 DEPred=-1.04D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 9.0804D-01 3.9955D-02 Trust test= 9.68D-01 RLast= 1.33D-02 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00079 0.00105 0.00702 0.01793 0.01888 Eigenvalues --- 0.02012 0.02029 0.02060 0.02069 0.02104 Eigenvalues --- 0.02115 0.02127 0.02140 0.02161 0.02174 Eigenvalues --- 0.02186 0.02296 0.02330 0.02385 0.02483 Eigenvalues --- 0.02572 0.02632 0.02720 0.02809 0.02872 Eigenvalues --- 0.03023 0.12969 0.13179 0.13631 0.14344 Eigenvalues --- 0.14872 0.15548 0.15574 0.15767 0.15961 Eigenvalues --- 0.15991 0.16006 0.16013 0.16036 0.16126 Eigenvalues --- 0.16344 0.19678 0.21131 0.21655 0.21980 Eigenvalues --- 0.22083 0.22283 0.22483 0.23120 0.23397 Eigenvalues --- 0.25014 0.26858 0.33633 0.34512 0.34845 Eigenvalues --- 0.35026 0.35072 0.35085 0.35137 0.35155 Eigenvalues --- 0.35172 0.35186 0.35205 0.35221 0.35265 Eigenvalues --- 0.35365 0.35395 0.36782 0.38147 0.39045 Eigenvalues --- 0.41627 0.41797 0.42301 0.42834 0.44606 Eigenvalues --- 0.45334 0.45497 0.46066 0.46899 0.47111 Eigenvalues --- 0.47954 0.56774 0.593571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.20347487D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97798 0.02202 Iteration 1 RMS(Cart)= 0.00180219 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 -0.00003 0.00000 -0.00006 -0.00006 2.63437 R2 2.63603 0.00002 0.00000 0.00005 0.00005 2.63608 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65710 0.00001 -0.00001 0.00005 0.00004 2.65714 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66043 -0.00003 0.00000 -0.00005 -0.00005 2.66038 R7 2.77928 -0.00002 0.00000 -0.00009 -0.00009 2.77919 R8 2.62967 0.00001 0.00000 0.00002 0.00002 2.62969 R9 2.05261 0.00001 0.00000 0.00002 0.00002 2.05262 R10 2.64260 -0.00001 0.00000 -0.00002 -0.00002 2.64258 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53921 -0.00003 -0.00001 -0.00002 -0.00003 2.53919 R14 2.06060 0.00000 0.00000 0.00001 0.00000 2.06061 R15 2.80202 -0.00002 0.00003 -0.00017 -0.00014 2.80188 R16 2.06189 0.00002 0.00000 0.00005 0.00005 2.06194 R17 2.53916 -0.00002 -0.00001 -0.00001 -0.00002 2.53914 R18 2.06199 0.00000 0.00000 0.00002 0.00002 2.06201 R19 2.77922 0.00002 0.00001 -0.00001 0.00000 2.77922 R20 2.06071 -0.00001 0.00000 -0.00001 -0.00001 2.06070 R21 2.66027 0.00000 0.00000 -0.00001 -0.00002 2.66025 R22 2.65707 0.00003 0.00000 0.00007 0.00008 2.65715 R23 2.62977 0.00000 0.00000 0.00000 0.00000 2.62977 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64239 0.00001 0.00000 0.00001 0.00001 2.64240 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63620 -0.00001 0.00000 0.00000 -0.00001 2.63619 R28 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R29 2.63443 -0.00002 0.00000 -0.00004 -0.00004 2.63439 R30 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09543 0.00000 0.00000 0.00002 0.00002 2.09545 A2 2.09005 0.00000 -0.00001 0.00004 0.00003 2.09009 A3 2.09771 -0.00001 0.00001 -0.00006 -0.00006 2.09765 A4 2.11714 0.00000 0.00000 -0.00002 -0.00002 2.11713 A5 2.08880 0.00001 0.00000 0.00005 0.00005 2.08885 A6 2.07723 0.00000 0.00000 -0.00004 -0.00003 2.07720 A7 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 A8 2.07193 -0.00001 0.00000 -0.00009 -0.00008 2.07184 A9 2.15419 0.00001 0.00000 0.00008 0.00008 2.15428 A10 2.11020 0.00000 0.00000 0.00002 0.00002 2.11022 A11 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A12 2.08112 0.00000 0.00000 -0.00002 -0.00002 2.08110 A13 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A14 2.08703 0.00000 0.00000 -0.00002 -0.00002 2.08701 A15 2.09390 0.00001 0.00000 0.00003 0.00003 2.09393 A16 2.08426 0.00000 0.00000 -0.00002 -0.00002 2.08425 A17 2.10052 -0.00001 0.00000 -0.00004 -0.00004 2.10048 A18 2.09840 0.00001 0.00000 0.00006 0.00006 2.09845 A19 2.22502 -0.00001 0.00000 0.00004 0.00004 2.22506 A20 2.00262 0.00000 0.00000 -0.00002 -0.00002 2.00260 A21 2.05551 0.00000 0.00000 -0.00002 -0.00002 2.05549 A22 2.15970 0.00003 -0.00002 0.00008 0.00007 2.15977 A23 2.08778 0.00006 0.00001 -0.00006 -0.00005 2.08773 A24 2.03441 -0.00002 0.00001 -0.00004 -0.00003 2.03439 A25 2.16041 0.00003 -0.00002 0.00016 0.00014 2.16055 A26 2.03409 -0.00003 0.00001 -0.00003 -0.00002 2.03406 A27 2.08736 0.00007 0.00002 -0.00016 -0.00014 2.08722 A28 2.22422 0.00003 0.00001 -0.00002 0.00000 2.22422 A29 2.05620 -0.00002 -0.00001 0.00000 -0.00001 2.05619 A30 2.00273 -0.00001 -0.00001 0.00002 0.00001 2.00274 A31 2.15394 0.00005 0.00000 0.00013 0.00013 2.15407 A32 2.07238 -0.00003 0.00000 -0.00006 -0.00006 2.07232 A33 2.05687 -0.00002 0.00000 -0.00006 -0.00007 2.05680 A34 2.11043 0.00000 0.00000 -0.00002 -0.00002 2.11042 A35 2.09209 0.00002 0.00000 0.00007 0.00008 2.09216 A36 2.08062 -0.00001 0.00000 -0.00006 -0.00006 2.08056 A37 2.10228 0.00001 0.00000 0.00006 0.00007 2.10234 A38 2.08682 -0.00001 0.00000 -0.00005 -0.00005 2.08678 A39 2.09407 -0.00001 0.00000 -0.00002 -0.00002 2.09406 A40 2.08400 -0.00001 0.00000 -0.00004 -0.00004 2.08396 A41 2.09864 0.00001 0.00000 0.00004 0.00005 2.09868 A42 2.10054 0.00000 0.00000 -0.00001 -0.00001 2.10053 A43 2.09565 -0.00001 0.00000 -0.00002 -0.00003 2.09562 A44 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A45 2.08985 0.00001 0.00000 0.00001 0.00002 2.08986 A46 2.11712 0.00002 0.00000 0.00008 0.00008 2.11720 A47 2.07737 -0.00002 0.00000 -0.00007 -0.00007 2.07730 A48 2.08869 -0.00001 0.00000 -0.00001 -0.00001 2.08868 D1 -0.00274 0.00000 -0.00001 -0.00005 -0.00005 -0.00280 D2 -3.14012 0.00000 0.00000 -0.00004 -0.00004 -3.14016 D3 3.13982 0.00000 0.00000 -0.00003 -0.00003 3.13979 D4 0.00244 0.00000 0.00000 -0.00002 -0.00001 0.00243 D5 -0.00214 0.00000 0.00001 0.00001 0.00001 -0.00213 D6 -3.13972 0.00000 0.00000 0.00003 0.00003 -3.13969 D7 3.13848 0.00000 0.00000 -0.00001 -0.00001 3.13846 D8 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D9 0.00750 0.00000 0.00000 -0.00004 -0.00004 0.00747 D10 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13333 D11 -3.13828 0.00000 -0.00001 -0.00004 -0.00005 -3.13833 D12 0.00407 0.00000 0.00000 -0.00001 -0.00001 0.00406 D13 -0.00757 0.00000 0.00001 0.00016 0.00017 -0.00740 D14 3.12490 0.00000 0.00001 0.00028 0.00030 3.12520 D15 3.13323 0.00000 0.00000 0.00012 0.00013 3.13336 D16 -0.01748 0.00000 0.00001 0.00025 0.00025 -0.01723 D17 3.02646 0.00000 0.00009 0.00100 0.00109 3.02755 D18 -0.10662 0.00000 0.00009 0.00077 0.00085 -0.10577 D19 -0.11434 0.00000 0.00010 0.00104 0.00114 -0.11320 D20 3.03577 0.00000 0.00009 0.00081 0.00090 3.03667 D21 0.00292 0.00000 -0.00001 -0.00020 -0.00022 0.00270 D22 3.13997 0.00000 0.00000 -0.00003 -0.00003 3.13994 D23 -3.12961 -0.00001 -0.00002 -0.00033 -0.00034 -3.12995 D24 0.00744 0.00000 0.00000 -0.00015 -0.00016 0.00729 D25 0.00205 0.00000 0.00000 0.00012 0.00012 0.00217 D26 3.13964 0.00000 0.00001 0.00010 0.00010 3.13974 D27 -3.13498 0.00000 -0.00001 -0.00006 -0.00007 -3.13505 D28 0.00260 0.00000 -0.00001 -0.00008 -0.00009 0.00252 D29 -3.11842 -0.00077 -0.00004 0.00027 0.00023 -3.11819 D30 -0.03329 0.00077 0.00002 -0.00002 0.00000 -0.03329 D31 0.01444 -0.00076 -0.00004 0.00051 0.00047 0.01491 D32 3.09957 0.00077 0.00002 0.00022 0.00024 3.09981 D33 1.82212 0.00304 0.00000 0.00000 0.00000 1.82212 D34 -1.26378 0.00154 -0.00005 0.00057 0.00052 -1.26326 D35 -1.26459 0.00154 -0.00006 0.00028 0.00022 -1.26437 D36 1.93269 0.00005 -0.00011 0.00085 0.00074 1.93343 D37 -3.11849 -0.00077 -0.00004 0.00029 0.00025 -3.11824 D38 0.01358 -0.00077 -0.00006 0.00001 -0.00005 0.01354 D39 -0.03420 0.00077 0.00001 -0.00028 -0.00028 -0.03447 D40 3.09787 0.00077 -0.00001 -0.00057 -0.00057 3.09730 D41 -0.12829 0.00000 -0.00008 -0.00364 -0.00372 -0.13201 D42 3.01327 0.00000 -0.00007 -0.00357 -0.00364 3.00963 D43 3.02257 0.00000 -0.00007 -0.00337 -0.00343 3.01914 D44 -0.11905 0.00000 -0.00006 -0.00329 -0.00335 -0.12240 D45 3.13361 0.00000 -0.00001 -0.00027 -0.00028 3.13333 D46 -0.01804 0.00000 0.00000 -0.00055 -0.00055 -0.01859 D47 -0.00796 0.00000 -0.00001 -0.00035 -0.00036 -0.00832 D48 3.12358 0.00000 -0.00001 -0.00062 -0.00063 3.12295 D49 -3.13330 0.00000 0.00000 0.00024 0.00024 -3.13306 D50 0.00403 0.00000 0.00000 0.00013 0.00013 0.00416 D51 0.00827 0.00000 0.00000 0.00031 0.00031 0.00858 D52 -3.13758 0.00000 0.00001 0.00020 0.00020 -3.13738 D53 0.00274 0.00000 0.00001 0.00018 0.00019 0.00293 D54 3.13962 0.00000 0.00000 -0.00002 -0.00001 3.13961 D55 -3.12886 0.00000 0.00001 0.00045 0.00046 -3.12840 D56 0.00802 0.00000 0.00000 0.00025 0.00025 0.00828 D57 0.00244 0.00000 -0.00001 0.00004 0.00003 0.00247 D58 3.13972 0.00000 -0.00001 -0.00010 -0.00011 3.13961 D59 -3.13443 0.00000 0.00001 0.00023 0.00024 -3.13419 D60 0.00285 0.00000 0.00000 0.00010 0.00010 0.00295 D61 -0.00215 0.00000 0.00000 -0.00008 -0.00008 -0.00223 D62 3.13817 0.00000 0.00000 -0.00011 -0.00011 3.13806 D63 -3.13942 0.00000 0.00000 0.00006 0.00006 -3.13936 D64 0.00090 0.00000 0.00000 0.00002 0.00003 0.00093 D65 -0.00332 0.00000 0.00000 -0.00010 -0.00010 -0.00342 D66 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14061 D67 3.13953 0.00000 0.00000 -0.00006 -0.00006 3.13947 D68 0.00223 0.00000 0.00000 0.00005 0.00005 0.00228 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007050 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-6.910205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370908 0.871756 -0.134528 2 6 0 0.432676 1.069474 1.244047 3 6 0 1.286899 0.301200 2.054709 4 6 0 2.088580 -0.672117 1.428688 5 6 0 2.028148 -0.870715 0.052688 6 6 0 1.168297 -0.101245 -0.737297 7 1 0 1.125198 -0.258107 -1.811663 8 1 0 2.657975 -1.627208 -0.408388 9 1 0 2.771415 -1.273379 2.022027 10 6 0 1.298707 0.550697 3.504029 11 6 0 1.946312 -0.151059 4.449346 12 6 0 1.877097 0.158929 5.897617 13 6 0 1.156941 -0.553136 6.780652 14 6 0 1.009412 -0.303063 8.222407 15 6 0 1.751382 0.668309 8.920732 16 6 0 1.562574 0.868031 10.284938 17 6 0 0.630433 0.101468 10.991145 18 6 0 -0.109081 -0.870113 10.316454 19 6 0 0.081473 -1.069104 8.949893 20 1 0 -0.499305 -1.827837 8.430080 21 1 0 -0.834684 -1.475479 10.853449 22 1 0 0.487086 0.259010 12.056662 23 1 0 2.148828 1.622915 10.802648 24 1 0 2.489679 1.266687 8.394596 25 1 0 0.602814 -1.415140 6.407782 26 1 0 2.409197 1.051228 6.231263 27 1 0 2.521830 -1.033793 4.166283 28 1 0 0.700420 1.403920 3.825108 29 1 0 -0.192814 1.828979 1.707824 30 1 0 -0.299716 1.478892 -0.736995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394050 0.000000 3 C 2.440764 1.406099 0.000000 4 C 2.788832 2.410239 1.407814 0.000000 5 C 2.411991 2.780144 2.435348 1.391570 0.000000 6 C 1.394952 2.416081 2.823354 2.421633 1.398394 7 H 2.158315 3.402855 3.909962 3.405786 2.160188 8 H 3.398602 3.867117 3.415473 2.147384 1.086994 9 H 3.874889 3.400576 2.164291 1.086200 2.143101 10 C 3.768685 2.475209 1.470686 2.534998 3.803189 11 C 4.953781 3.748965 2.524609 3.068570 4.455918 12 C 6.258075 4.956930 3.890568 4.550461 5.936849 13 C 7.104074 5.814758 4.804301 5.433749 6.791565 14 C 8.463229 7.135404 6.203437 6.888790 8.252536 15 C 9.162141 7.799449 6.891501 7.618476 9.004854 16 C 10.487390 9.113449 8.254330 9.004549 10.389366 17 C 11.155326 9.797044 8.962742 9.703877 11.070167 18 C 10.606013 9.293227 8.460329 9.157582 10.483923 19 C 9.293945 8.004807 7.132626 7.794524 9.109839 20 H 9.022061 7.803978 6.954759 7.553299 8.802545 21 H 11.300381 10.021158 9.223640 9.900353 11.190084 22 H 12.207132 10.843084 10.033970 10.788217 12.155104 23 H 11.106172 9.727195 8.889110 9.651007 11.036049 24 H 8.797222 7.443152 6.524800 7.241804 8.623742 25 H 6.934370 5.732924 4.728957 5.248901 6.535686 26 H 6.686563 5.364634 4.389271 5.112479 6.481809 27 H 5.172481 4.162663 2.786756 2.795165 4.146322 28 H 4.008802 2.616375 2.166625 3.461177 4.600867 29 H 2.151353 1.087739 2.154991 3.396786 3.867880 30 H 1.086884 2.151406 3.420222 3.875691 3.400471 6 7 8 9 10 6 C 0.000000 7 H 1.086611 0.000000 8 H 2.157751 2.488579 0.000000 9 H 3.399670 4.293948 2.458654 0.000000 10 C 4.293121 5.379670 4.679518 2.773527 0.000000 11 C 5.244908 6.315530 5.126701 2.798620 1.343680 12 C 6.677738 7.757079 6.600436 4.227471 2.493447 13 C 7.531526 8.597437 7.422198 5.076394 3.460462 14 C 8.963385 10.034838 8.886042 6.518502 4.803716 15 C 9.706170 10.790489 9.650067 7.238974 5.436857 16 C 11.071794 12.156777 11.035095 8.621057 6.793456 17 C 11.742519 12.817409 11.706776 9.323041 7.530293 18 C 11.153846 12.206114 11.101893 8.789619 7.099979 19 C 9.795897 10.842424 9.722514 7.434571 5.810581 20 H 9.476435 10.487915 9.387608 7.215828 5.758146 21 H 11.842544 12.873546 11.791975 9.541426 7.916484 22 H 12.817146 13.892625 12.792500 10.404820 8.596007 23 H 11.709163 12.794799 11.683743 9.266900 7.425779 24 H 9.327849 10.409348 9.267982 6.865927 5.084162 25 H 7.286854 8.316903 7.122418 4.894668 3.574991 26 H 7.171392 8.249344 7.163859 4.822102 2.986892 27 H 5.171731 6.187739 4.615008 2.171987 2.108369 28 H 4.827005 5.892025 5.562576 3.835108 1.090426 29 H 3.399560 4.298822 4.954855 4.302325 2.661765 30 H 2.156825 2.490473 4.301602 4.961758 4.626315 11 12 13 14 15 11 C 0.000000 12 C 1.482691 0.000000 13 C 2.493944 1.343656 0.000000 14 C 3.890614 2.524076 1.470701 0.000000 15 C 4.550017 3.068305 2.534804 1.407743 0.000000 16 C 5.936323 4.455371 3.803193 2.435463 1.391616 17 C 6.677608 5.244187 4.293481 2.823683 2.421662 18 C 6.258166 4.952772 3.768977 2.440821 2.788567 19 C 4.957354 3.748162 2.475573 1.406103 2.409990 20 H 4.963756 4.000987 2.662448 2.155062 3.396628 21 H 7.106375 5.880928 4.626550 3.420180 3.875430 22 H 7.756852 6.314743 5.380017 3.910277 3.405882 23 H 6.599427 5.126053 4.679262 3.415451 2.147287 24 H 4.227322 2.799516 2.773584 2.164476 1.086259 25 H 2.690420 2.088482 1.090476 2.166772 3.460475 26 H 2.198860 1.091168 2.108070 2.785346 2.795101 27 H 1.091130 2.199042 2.988122 4.390161 5.108378 28 H 2.088033 2.688841 3.574034 4.727103 5.254619 29 H 4.001544 4.962657 5.764537 6.959219 7.559966 30 H 5.882135 7.106257 7.922499 9.228221 9.906348 16 17 18 19 20 16 C 0.000000 17 C 1.398297 0.000000 18 C 2.411756 1.395012 0.000000 19 C 2.780017 2.416258 1.394058 0.000000 20 H 3.867757 3.399644 2.151260 1.087744 0.000000 21 H 3.400307 2.156916 1.086890 2.151281 2.471711 22 H 2.160229 1.086598 2.158392 3.403002 4.298837 23 H 1.087000 2.157744 3.398489 3.866991 4.954733 24 H 2.142858 3.399500 3.874662 3.400549 4.302484 25 H 4.600689 4.827844 4.010183 2.617989 2.339802 26 H 4.145191 5.169383 5.169338 4.159934 4.645772 27 H 6.478814 7.172513 6.691269 5.370243 5.285615 28 H 6.539104 7.283774 6.925611 5.723842 5.752335 29 H 8.807479 9.478506 9.022229 7.805234 7.658653 30 H 11.194832 11.845326 11.301898 10.023641 9.747284 21 22 23 24 25 21 H 0.000000 22 H 2.490632 0.000000 23 H 4.301624 2.488810 0.000000 24 H 4.961534 4.293777 2.458005 0.000000 25 H 4.672686 5.892879 5.561905 3.834043 0.000000 26 H 6.186405 6.185256 4.614344 2.175525 3.062213 27 H 7.495296 8.250430 7.158112 4.813717 2.975292 28 H 7.748875 8.313532 7.129650 4.909226 3.824504 29 H 9.745455 10.489305 9.393698 7.226677 5.766015 30 H 11.973007 12.875746 11.797434 9.550482 7.761302 26 27 28 29 30 26 H 0.000000 27 H 2.936689 0.000000 28 H 2.972187 3.062088 0.000000 29 H 5.276064 4.648524 2.336971 0.000000 30 H 7.488506 6.190060 4.671046 2.472070 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3417975 0.1444475 0.1443183 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9628970275 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000189 0.000090 0.000049 Rot= 1.000000 0.000001 -0.000012 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101801608 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006069 0.000010667 0.000015563 2 6 -0.000008418 0.000006502 -0.000014200 3 6 0.000014564 -0.000013648 -0.000001983 4 6 -0.000008429 0.000012105 0.000010466 5 6 -0.000007336 0.000004721 -0.000014684 6 6 0.000009563 -0.000010093 0.000000319 7 1 -0.000003848 0.000004692 0.000000236 8 1 -0.000001002 0.000001777 0.000001118 9 1 -0.000001009 -0.000001125 -0.000002390 10 6 0.002318701 0.001775091 -0.000255239 11 6 -0.002321872 -0.003549970 0.000628796 12 6 -0.002313936 0.003514913 -0.000841961 13 6 0.002311212 -0.001740569 0.000469331 14 6 0.000012622 0.000008811 0.000003820 15 6 -0.000002657 -0.000006646 -0.000009473 16 6 -0.000002382 -0.000006009 0.000007735 17 6 0.000010315 0.000006388 0.000001787 18 6 -0.000001912 -0.000007532 -0.000011319 19 6 -0.000003862 -0.000004266 0.000010494 20 1 0.000001660 -0.000000956 -0.000002449 21 1 0.000002062 -0.000001554 0.000001283 22 1 0.000001505 -0.000003082 0.000000124 23 1 0.000001983 -0.000002020 0.000000367 24 1 0.000001044 -0.000000491 -0.000001172 25 1 -0.000000983 0.000000726 -0.000000612 26 1 0.000001202 -0.000000722 0.000005638 27 1 -0.000000556 -0.000000285 -0.000003302 28 1 -0.000000550 -0.000000466 0.000000410 29 1 -0.000000112 0.000001426 0.000002190 30 1 -0.000001499 0.000001614 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003549970 RMS 0.000774551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051602 RMS 0.000358467 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.22D-08 DEPred=-6.91D-08 R= 7.56D-01 Trust test= 7.56D-01 RLast= 7.61D-03 DXMaxT set to 5.40D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00078 0.00151 0.00673 0.01793 0.01883 Eigenvalues --- 0.02006 0.02029 0.02059 0.02067 0.02104 Eigenvalues --- 0.02113 0.02125 0.02139 0.02155 0.02173 Eigenvalues --- 0.02185 0.02291 0.02332 0.02384 0.02483 Eigenvalues --- 0.02571 0.02629 0.02719 0.02806 0.02875 Eigenvalues --- 0.03001 0.12970 0.13063 0.13628 0.14504 Eigenvalues --- 0.14546 0.15410 0.15577 0.15697 0.15964 Eigenvalues --- 0.15989 0.16005 0.16014 0.16033 0.16108 Eigenvalues --- 0.16417 0.19730 0.21025 0.21655 0.21976 Eigenvalues --- 0.22085 0.22279 0.22502 0.23208 0.23403 Eigenvalues --- 0.24873 0.26459 0.33611 0.34552 0.34849 Eigenvalues --- 0.35024 0.35072 0.35086 0.35132 0.35156 Eigenvalues --- 0.35172 0.35187 0.35205 0.35222 0.35265 Eigenvalues --- 0.35363 0.35397 0.37003 0.37927 0.38998 Eigenvalues --- 0.41525 0.41742 0.42298 0.42468 0.44300 Eigenvalues --- 0.45351 0.45459 0.45918 0.46924 0.47234 Eigenvalues --- 0.48001 0.56777 0.591011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.99807003D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77526 0.22423 0.00051 Iteration 1 RMS(Cart)= 0.00100809 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 -0.00001 0.00001 -0.00003 -0.00002 2.63435 R2 2.63608 0.00001 -0.00001 0.00003 0.00002 2.63610 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65714 0.00001 -0.00001 0.00003 0.00002 2.65716 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66038 -0.00001 0.00001 -0.00003 -0.00002 2.66036 R7 2.77919 0.00000 0.00002 -0.00001 0.00001 2.77921 R8 2.62969 0.00001 0.00000 0.00002 0.00001 2.62970 R9 2.05262 0.00000 0.00000 0.00001 0.00000 2.05262 R10 2.64258 -0.00001 0.00000 -0.00002 -0.00002 2.64256 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53919 -0.00001 0.00001 -0.00003 -0.00002 2.53917 R14 2.06061 0.00000 0.00000 0.00000 0.00000 2.06060 R15 2.80188 0.00001 0.00003 0.00000 0.00004 2.80192 R16 2.06194 0.00000 -0.00001 0.00001 0.00000 2.06194 R17 2.53914 -0.00001 0.00000 -0.00002 -0.00002 2.53912 R18 2.06201 0.00000 0.00000 0.00001 0.00000 2.06201 R19 2.77922 0.00000 0.00000 0.00001 0.00001 2.77923 R20 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R21 2.66025 -0.00001 0.00000 -0.00002 -0.00002 2.66023 R22 2.65715 0.00000 -0.00002 0.00003 0.00002 2.65717 R23 2.62977 0.00001 0.00000 0.00001 0.00001 2.62978 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64240 -0.00001 0.00000 -0.00001 -0.00001 2.64239 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63619 0.00001 0.00000 0.00001 0.00001 2.63620 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63439 -0.00001 0.00001 -0.00003 -0.00002 2.63437 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 -0.00001 0.00001 0.00000 2.09545 A2 2.09009 0.00000 -0.00001 0.00002 0.00001 2.09010 A3 2.09765 0.00000 0.00001 -0.00003 -0.00002 2.09763 A4 2.11713 0.00000 0.00000 -0.00001 0.00000 2.11712 A5 2.08885 0.00000 -0.00001 0.00002 0.00001 2.08886 A6 2.07720 0.00000 0.00001 -0.00001 -0.00001 2.07720 A7 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 A8 2.07184 0.00000 0.00002 -0.00003 -0.00001 2.07183 A9 2.15428 0.00000 -0.00002 0.00003 0.00001 2.15429 A10 2.11022 0.00000 0.00000 0.00001 0.00001 2.11023 A11 2.09183 0.00000 0.00000 0.00001 0.00001 2.09185 A12 2.08110 0.00000 0.00000 -0.00002 -0.00002 2.08108 A13 2.10224 0.00000 0.00000 -0.00001 0.00000 2.10223 A14 2.08701 0.00000 0.00000 -0.00002 -0.00001 2.08699 A15 2.09393 0.00000 -0.00001 0.00002 0.00002 2.09395 A16 2.08425 0.00000 0.00000 -0.00001 0.00000 2.08424 A17 2.10048 0.00000 0.00001 -0.00002 -0.00001 2.10046 A18 2.09845 0.00000 -0.00001 0.00003 0.00002 2.09847 A19 2.22506 0.00000 -0.00001 0.00000 -0.00001 2.22505 A20 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 A21 2.05549 0.00000 0.00000 0.00000 0.00001 2.05550 A22 2.15977 0.00002 -0.00002 0.00000 -0.00001 2.15976 A23 2.08773 0.00007 0.00001 -0.00001 0.00000 2.08773 A24 2.03439 -0.00002 0.00001 0.00001 0.00001 2.03440 A25 2.16055 0.00002 -0.00003 0.00000 -0.00004 2.16051 A26 2.03406 -0.00002 0.00001 0.00003 0.00003 2.03410 A27 2.08722 0.00007 0.00003 -0.00002 0.00001 2.08723 A28 2.22422 -0.00001 0.00000 0.00000 0.00000 2.22422 A29 2.05619 0.00001 0.00000 -0.00001 0.00000 2.05618 A30 2.00274 0.00001 0.00000 0.00000 0.00000 2.00274 A31 2.15407 0.00000 -0.00003 0.00005 0.00002 2.15409 A32 2.07232 0.00000 0.00001 -0.00004 -0.00002 2.07229 A33 2.05680 0.00000 0.00001 -0.00002 0.00000 2.05680 A34 2.11042 0.00000 0.00000 -0.00001 0.00000 2.11041 A35 2.09216 0.00000 -0.00002 0.00003 0.00001 2.09217 A36 2.08056 0.00000 0.00001 -0.00002 -0.00001 2.08055 A37 2.10234 0.00000 -0.00001 0.00002 0.00000 2.10235 A38 2.08678 0.00000 0.00001 -0.00001 0.00000 2.08677 A39 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A40 2.08396 0.00000 0.00001 -0.00001 0.00000 2.08396 A41 2.09868 0.00000 -0.00001 0.00002 0.00001 2.09870 A42 2.10053 0.00000 0.00000 -0.00001 -0.00001 2.10052 A43 2.09562 0.00000 0.00001 -0.00001 0.00000 2.09562 A44 2.09770 0.00000 0.00000 -0.00001 -0.00001 2.09769 A45 2.08986 0.00000 0.00000 0.00002 0.00002 2.08988 A46 2.11720 0.00000 -0.00002 0.00002 0.00000 2.11720 A47 2.07730 0.00000 0.00002 -0.00004 -0.00002 2.07728 A48 2.08868 0.00000 0.00000 0.00002 0.00002 2.08870 D1 -0.00280 0.00000 0.00001 -0.00002 0.00000 -0.00280 D2 -3.14016 0.00000 0.00001 0.00000 0.00001 -3.14015 D3 3.13979 0.00000 0.00001 -0.00002 -0.00001 3.13978 D4 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D5 -0.00213 0.00000 0.00000 0.00001 0.00001 -0.00212 D6 -3.13969 0.00000 -0.00001 0.00001 0.00000 -3.13969 D7 3.13846 0.00000 0.00000 0.00001 0.00002 3.13848 D8 0.00091 0.00000 0.00000 0.00001 0.00001 0.00091 D9 0.00747 0.00000 0.00001 -0.00003 -0.00002 0.00745 D10 -3.13333 0.00000 0.00000 0.00001 0.00001 -3.13332 D11 -3.13833 0.00000 0.00001 -0.00004 -0.00003 -3.13836 D12 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D13 -0.00740 0.00000 -0.00004 0.00008 0.00004 -0.00736 D14 3.12520 0.00000 -0.00007 0.00015 0.00008 3.12528 D15 3.13336 0.00000 -0.00003 0.00004 0.00001 3.13337 D16 -0.01723 0.00000 -0.00006 0.00011 0.00005 -0.01718 D17 3.02755 0.00000 -0.00024 0.00050 0.00026 3.02781 D18 -0.10577 0.00000 -0.00019 0.00044 0.00025 -0.10552 D19 -0.11320 0.00000 -0.00025 0.00054 0.00029 -0.11291 D20 3.03667 0.00000 -0.00020 0.00048 0.00028 3.03695 D21 0.00270 0.00000 0.00005 -0.00008 -0.00003 0.00267 D22 3.13994 0.00000 0.00001 -0.00001 -0.00001 3.13993 D23 -3.12995 0.00000 0.00008 -0.00015 -0.00007 -3.13002 D24 0.00729 0.00000 0.00004 -0.00008 -0.00005 0.00724 D25 0.00217 0.00000 -0.00003 0.00004 0.00001 0.00218 D26 3.13974 0.00000 -0.00002 0.00004 0.00002 3.13975 D27 -3.13505 0.00000 0.00001 -0.00003 -0.00002 -3.13506 D28 0.00252 0.00000 0.00002 -0.00003 -0.00001 0.00251 D29 -3.11819 -0.00077 -0.00005 0.00003 -0.00002 -3.11821 D30 -0.03329 0.00077 0.00000 0.00004 0.00004 -0.03325 D31 0.01491 -0.00077 -0.00011 0.00010 -0.00001 0.01490 D32 3.09981 0.00077 -0.00005 0.00011 0.00005 3.09986 D33 1.82212 0.00305 0.00000 0.00000 0.00000 1.82212 D34 -1.26326 0.00155 -0.00012 -0.00002 -0.00014 -1.26340 D35 -1.26437 0.00155 -0.00005 -0.00001 -0.00006 -1.26443 D36 1.93343 0.00004 -0.00017 -0.00003 -0.00020 1.93323 D37 -3.11824 -0.00077 -0.00006 -0.00001 -0.00007 -3.11831 D38 0.01354 -0.00077 0.00001 0.00007 0.00008 0.01362 D39 -0.03447 0.00077 0.00006 0.00002 0.00008 -0.03440 D40 3.09730 0.00077 0.00013 0.00010 0.00023 3.09753 D41 -0.13201 0.00000 0.00083 0.00070 0.00153 -0.13048 D42 3.00963 0.00000 0.00082 0.00068 0.00149 3.01113 D43 3.01914 0.00000 0.00077 0.00062 0.00139 3.02053 D44 -0.12240 0.00000 0.00075 0.00060 0.00135 -0.12105 D45 3.13333 0.00000 0.00006 0.00001 0.00007 3.13340 D46 -0.01859 0.00000 0.00012 0.00007 0.00019 -0.01840 D47 -0.00832 0.00000 0.00008 0.00003 0.00011 -0.00821 D48 3.12295 0.00000 0.00014 0.00009 0.00023 3.12318 D49 -3.13306 0.00000 -0.00005 -0.00002 -0.00008 -3.13313 D50 0.00416 0.00000 -0.00003 0.00001 -0.00002 0.00414 D51 0.00858 0.00000 -0.00007 -0.00004 -0.00011 0.00847 D52 -3.13738 0.00000 -0.00005 -0.00001 -0.00006 -3.13744 D53 0.00293 0.00000 -0.00004 0.00001 -0.00004 0.00289 D54 3.13961 0.00000 0.00000 0.00003 0.00003 3.13964 D55 -3.12840 0.00000 -0.00010 -0.00006 -0.00016 -3.12856 D56 0.00828 0.00000 -0.00006 -0.00004 -0.00009 0.00819 D57 0.00247 0.00000 -0.00001 -0.00003 -0.00003 0.00244 D58 3.13961 0.00000 0.00002 0.00000 0.00002 3.13963 D59 -3.13419 0.00000 -0.00005 -0.00005 -0.00010 -3.13429 D60 0.00295 0.00000 -0.00002 -0.00002 -0.00004 0.00290 D61 -0.00223 0.00000 0.00002 0.00001 0.00003 -0.00220 D62 3.13806 0.00000 0.00003 0.00001 0.00004 3.13809 D63 -3.13936 0.00000 -0.00001 -0.00001 -0.00003 -3.13939 D64 0.00093 0.00000 -0.00001 -0.00002 -0.00002 0.00090 D65 -0.00342 0.00000 0.00002 0.00002 0.00004 -0.00338 D66 -3.14061 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D67 3.13947 0.00000 0.00001 0.00002 0.00004 3.13951 D68 0.00228 0.00000 -0.00001 -0.00001 -0.00002 0.00226 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003479 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-1.306202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371587 0.872441 -0.134584 2 6 0 0.433428 1.070122 1.243982 3 6 0 1.287049 0.301216 2.054697 4 6 0 2.088019 -0.672702 1.428726 5 6 0 2.027532 -0.871252 0.052715 6 6 0 1.168299 -0.101154 -0.737315 7 1 0 1.125128 -0.257976 -1.811683 8 1 0 2.656822 -1.628226 -0.408305 9 1 0 2.770332 -1.274523 2.022102 10 6 0 1.298947 0.550716 3.504022 11 6 0 1.946201 -0.151343 4.449338 12 6 0 1.877119 0.158704 5.897622 13 6 0 1.156599 -0.553022 6.780618 14 6 0 1.009202 -0.302946 8.222390 15 6 0 1.750384 0.669208 8.920446 16 6 0 1.561773 0.868800 10.284703 17 6 0 0.630593 0.101357 10.991213 18 6 0 -0.108196 -0.870954 10.316766 19 6 0 0.082157 -1.069810 8.950167 20 1 0 -0.498032 -1.829115 8.430530 21 1 0 -0.833070 -1.476978 10.854004 22 1 0 0.487376 0.258810 12.056761 23 1 0 2.147392 1.624325 10.802198 24 1 0 2.487838 1.268397 8.394051 25 1 0 0.602136 -1.414800 6.407730 26 1 0 2.409752 1.050669 6.231315 27 1 0 2.521338 -1.034328 4.166277 28 1 0 0.701065 1.404228 3.825084 29 1 0 -0.191531 1.830081 1.707732 30 1 0 -0.298561 1.480054 -0.737101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394040 0.000000 3 C 2.440762 1.406110 0.000000 4 C 2.788824 2.410236 1.407802 0.000000 5 C 2.411991 2.780148 2.435350 1.391578 0.000000 6 C 1.394963 2.416084 2.823355 2.421629 1.398385 7 H 2.158315 3.402849 3.909962 3.405790 2.160189 8 H 3.398611 3.867120 3.415465 2.147382 1.086994 9 H 3.874884 3.400581 2.164288 1.086202 2.143097 10 C 3.768681 2.475214 1.470692 2.535002 3.803202 11 C 4.953775 3.748969 2.524598 3.068554 4.455915 12 C 6.258079 4.956944 3.890574 4.550466 5.936866 13 C 7.104098 5.814801 4.804276 5.433655 6.791500 14 C 8.463280 7.135475 6.203439 6.888718 8.252488 15 C 9.161657 7.798924 6.891199 7.618437 9.004804 16 C 10.487045 9.113086 8.254128 9.004526 10.389336 17 C 11.155493 9.797239 8.962824 9.703835 11.070147 18 C 10.606618 9.293898 8.460643 9.157506 10.483896 19 C 9.294558 8.005497 7.132951 7.794436 9.109805 20 H 9.023071 7.805105 6.955291 7.553158 8.802486 21 H 11.301329 10.022188 9.224136 9.900277 11.190076 22 H 12.207327 10.843307 10.034070 10.788183 12.155091 23 H 11.105495 9.726474 8.888734 9.651001 11.036016 24 H 8.796188 7.442003 6.524167 7.241786 8.623681 25 H 6.934443 5.733026 4.728924 5.248718 6.535550 26 H 6.686595 5.364673 4.389337 5.112570 6.481895 27 H 5.172485 4.162678 2.786740 2.795124 4.146303 28 H 4.008781 2.616361 2.166630 3.461186 4.600880 29 H 2.151350 1.087739 2.154997 3.396780 3.867884 30 H 1.086885 2.151405 3.420227 3.875684 3.400465 6 7 8 9 10 6 C 0.000000 7 H 1.086611 0.000000 8 H 2.157753 2.488602 0.000000 9 H 3.399660 4.293945 2.458632 0.000000 10 C 4.293127 5.379676 4.679521 2.773546 0.000000 11 C 5.244904 6.315529 5.126681 2.798607 1.343669 12 C 6.677750 7.757093 6.600438 4.227485 2.493447 13 C 7.531509 8.597422 7.422085 5.076235 3.460431 14 C 8.963389 10.034843 8.885940 6.518367 4.803716 15 C 9.705907 10.790237 9.650152 7.239167 5.436496 16 C 11.071609 12.156596 11.035158 8.621196 6.793224 17 C 11.742594 12.817481 11.706668 9.322901 7.530382 18 C 11.154136 12.206396 11.101619 8.789212 7.100330 19 C 9.796188 10.842706 9.722228 7.434129 5.810953 20 H 9.476913 10.488377 9.387144 7.215104 5.758751 21 H 11.843017 12.874010 11.791600 9.540859 7.917025 22 H 12.817239 13.892714 12.792391 10.404680 8.596115 23 H 11.708811 12.794455 11.683920 9.267225 7.425353 24 H 9.327310 10.408833 9.268250 6.866439 5.083396 25 H 7.286829 8.316881 7.122193 4.894332 3.574957 26 H 7.171451 8.249401 7.163943 4.822241 2.986966 27 H 5.171725 6.187740 4.614961 2.171906 2.108361 28 H 4.827005 5.892020 5.562585 3.835142 1.090425 29 H 3.399568 4.298820 4.954858 4.302328 2.661759 30 H 2.156826 2.490455 4.301605 4.961754 4.626319 11 12 13 14 15 11 C 0.000000 12 C 1.482710 0.000000 13 C 2.493929 1.343646 0.000000 14 C 3.890614 2.524074 1.470705 0.000000 15 C 4.549996 3.068248 2.534816 1.407735 0.000000 16 C 5.936326 4.455352 3.803204 2.435459 1.391620 17 C 6.677635 5.244215 4.293485 2.823683 2.421665 18 C 6.258203 4.952828 3.768970 2.440824 2.788571 19 C 4.957388 3.748221 2.475568 1.406112 2.409989 20 H 4.963777 4.001049 2.662410 2.155056 3.396618 21 H 7.106434 5.881012 4.626549 3.420191 3.875434 22 H 7.756886 6.314776 5.380020 3.910277 3.405889 23 H 6.599417 5.126008 4.679276 3.415445 2.147290 24 H 4.227268 2.799385 2.773613 2.164475 1.086259 25 H 2.690378 2.088470 1.090475 2.166775 3.460535 26 H 2.198898 1.091169 2.108068 2.785354 2.794943 27 H 1.091132 2.199068 2.988134 4.390163 5.108673 28 H 2.088027 2.688837 3.574006 4.727123 5.253955 29 H 4.001543 4.962660 5.764617 6.959335 7.559227 30 H 5.882139 7.106272 7.922562 9.228316 9.905749 16 17 18 19 20 16 C 0.000000 17 C 1.398292 0.000000 18 C 2.411756 1.395019 0.000000 19 C 2.780011 2.416254 1.394049 0.000000 20 H 3.867752 3.399650 2.151263 1.087744 0.000000 21 H 3.400302 2.156914 1.086891 2.151284 2.471736 22 H 2.160232 1.086597 2.158391 3.402993 4.298838 23 H 1.087000 2.157739 3.398491 3.866986 4.954728 24 H 2.142858 3.399499 3.874667 3.400555 4.302480 25 H 4.600723 4.827821 4.010100 2.617896 2.339603 26 H 4.145130 5.169452 5.169488 4.160082 4.645956 27 H 6.479028 7.172479 6.691013 5.369959 5.285086 28 H 6.538668 7.283944 6.926275 5.724542 5.753475 29 H 8.806962 9.478787 9.023193 7.806224 7.660266 30 H 11.194402 11.845568 11.302719 10.024466 9.748633 21 22 23 24 25 21 H 0.000000 22 H 2.490614 0.000000 23 H 4.301618 2.488818 0.000000 24 H 4.961540 4.293781 2.457999 0.000000 25 H 4.672583 5.892850 5.561964 3.834174 0.000000 26 H 6.186611 6.185337 4.614205 2.175071 3.062211 27 H 7.494911 8.250391 7.158472 4.814327 2.975266 28 H 7.749880 8.313732 7.128844 4.907797 3.824495 29 H 9.746923 10.489624 9.392668 7.225052 5.766207 30 H 11.974283 12.876025 11.796564 9.549176 7.761446 26 27 28 29 30 26 H 0.000000 27 H 2.936673 0.000000 28 H 2.972298 3.062085 0.000000 29 H 5.276074 4.648542 2.336934 0.000000 30 H 7.488534 6.190078 4.671032 2.472080 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3419154 0.1444525 0.1443109 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9629728048 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000054 -0.000022 -0.000015 Rot= 1.000000 0.000000 0.000003 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101801622 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003391 0.000006438 0.000006153 2 6 -0.000004429 0.000003014 -0.000005902 3 6 0.000004489 -0.000004641 -0.000000315 4 6 -0.000003502 0.000005981 0.000005459 5 6 -0.000006285 0.000002821 -0.000008012 6 6 0.000004164 -0.000002807 0.000000815 7 1 -0.000003024 0.000003692 -0.000000203 8 1 -0.000001514 0.000001884 -0.000000080 9 1 -0.000000757 0.000000579 -0.000002450 10 6 0.002315046 0.001774911 -0.000266694 11 6 -0.002317191 -0.003544519 0.000644096 12 6 -0.002306299 0.003509589 -0.000856639 13 6 0.002308719 -0.001740625 0.000479811 14 6 0.000003601 0.000001111 0.000001491 15 6 -0.000001175 -0.000003525 -0.000002525 16 6 0.000000844 -0.000003753 0.000003176 17 6 0.000004591 0.000000758 0.000000026 18 6 -0.000000092 -0.000003647 -0.000002730 19 6 0.000000127 -0.000002130 0.000001374 20 1 0.000000672 -0.000001027 -0.000000864 21 1 0.000001789 -0.000001806 -0.000000163 22 1 0.000002482 -0.000002189 0.000000277 23 1 0.000002401 -0.000002367 0.000000428 24 1 0.000001614 -0.000001096 0.000001617 25 1 -0.000000616 -0.000000245 0.000000855 26 1 0.000000653 -0.000001187 -0.000000497 27 1 -0.000001037 0.000000991 -0.000000538 28 1 -0.000000590 0.000000149 0.000000253 29 1 0.000000029 0.000001568 0.000001599 30 1 -0.000001319 0.000002079 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544519 RMS 0.000773804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003048615 RMS 0.000358102 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-08 DEPred=-1.31D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.99D-03 DXMaxT set to 5.40D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00079 0.00156 0.00713 0.01794 0.01883 Eigenvalues --- 0.02008 0.02029 0.02059 0.02066 0.02104 Eigenvalues --- 0.02115 0.02128 0.02141 0.02161 0.02183 Eigenvalues --- 0.02188 0.02293 0.02330 0.02385 0.02483 Eigenvalues --- 0.02574 0.02627 0.02720 0.02807 0.02874 Eigenvalues --- 0.03025 0.12833 0.13031 0.13625 0.14224 Eigenvalues --- 0.14506 0.15215 0.15567 0.15683 0.15957 Eigenvalues --- 0.15993 0.16006 0.16016 0.16036 0.16101 Eigenvalues --- 0.16362 0.19736 0.20984 0.21664 0.21969 Eigenvalues --- 0.22087 0.22277 0.22498 0.23191 0.23415 Eigenvalues --- 0.24304 0.26317 0.33571 0.34526 0.34851 Eigenvalues --- 0.35022 0.35060 0.35087 0.35112 0.35156 Eigenvalues --- 0.35174 0.35188 0.35206 0.35214 0.35268 Eigenvalues --- 0.35317 0.35402 0.36088 0.37801 0.38919 Eigenvalues --- 0.40819 0.41671 0.42302 0.42339 0.44188 Eigenvalues --- 0.44916 0.45396 0.45753 0.46948 0.47121 Eigenvalues --- 0.47958 0.56781 0.597571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.96113351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04055 -0.03638 -0.00820 0.00402 Iteration 1 RMS(Cart)= 0.00010595 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 0.00000 0.00000 -0.00001 -0.00001 2.63434 R2 2.63610 0.00000 0.00000 0.00001 0.00001 2.63611 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65716 0.00000 0.00000 0.00001 0.00001 2.65718 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66036 0.00000 0.00000 -0.00001 -0.00001 2.66035 R7 2.77921 0.00000 0.00000 0.00001 0.00001 2.77921 R8 2.62970 0.00000 0.00000 0.00001 0.00001 2.62971 R9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R10 2.64256 0.00000 0.00000 -0.00001 -0.00001 2.64255 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.53917 0.00000 0.00000 0.00000 0.00000 2.53917 R14 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R15 2.80192 0.00000 0.00001 0.00001 0.00001 2.80193 R16 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R17 2.53912 0.00000 0.00000 0.00000 0.00000 2.53912 R18 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R19 2.77923 0.00000 0.00000 0.00000 0.00000 2.77923 R20 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R21 2.66023 0.00000 0.00000 0.00000 0.00000 2.66023 R22 2.65717 0.00000 0.00000 0.00000 0.00000 2.65717 R23 2.62978 0.00000 0.00000 0.00000 0.00000 2.62978 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64239 0.00000 0.00000 -0.00001 -0.00001 2.64238 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63620 0.00000 0.00000 0.00001 0.00001 2.63621 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63437 0.00000 0.00000 0.00000 0.00000 2.63437 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A2 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A3 2.09763 0.00000 0.00000 -0.00001 -0.00001 2.09762 A4 2.11712 0.00000 0.00000 0.00000 0.00000 2.11712 A5 2.08886 0.00000 0.00000 0.00001 0.00001 2.08886 A6 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07719 A7 2.05707 0.00000 0.00000 0.00000 0.00000 2.05706 A8 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07182 A9 2.15429 0.00000 0.00000 0.00001 0.00001 2.15430 A10 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A11 2.09185 0.00000 0.00000 0.00001 0.00001 2.09185 A12 2.08108 0.00000 0.00000 -0.00001 -0.00001 2.08107 A13 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A14 2.08699 0.00000 0.00000 -0.00001 -0.00001 2.08698 A15 2.09395 0.00000 0.00000 0.00001 0.00001 2.09396 A16 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A17 2.10046 0.00000 0.00000 -0.00001 -0.00001 2.10045 A18 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A19 2.22505 0.00000 0.00000 0.00001 0.00000 2.22506 A20 2.00260 0.00000 0.00000 -0.00001 -0.00001 2.00260 A21 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A22 2.15976 0.00002 0.00000 0.00000 0.00000 2.15975 A23 2.08773 0.00007 0.00000 0.00000 0.00000 2.08774 A24 2.03440 -0.00002 0.00000 0.00000 0.00000 2.03440 A25 2.16051 0.00002 0.00000 0.00000 0.00000 2.16051 A26 2.03410 -0.00002 0.00000 0.00000 0.00000 2.03409 A27 2.08723 0.00007 0.00000 0.00000 0.00001 2.08724 A28 2.22422 0.00000 0.00000 0.00000 0.00001 2.22423 A29 2.05618 0.00000 0.00000 0.00001 0.00001 2.05619 A30 2.00274 0.00000 0.00000 -0.00001 -0.00001 2.00273 A31 2.15409 0.00000 0.00000 0.00001 0.00002 2.15410 A32 2.07229 0.00000 0.00000 -0.00001 -0.00002 2.07228 A33 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 A34 2.11041 0.00000 0.00000 0.00000 0.00000 2.11042 A35 2.09217 0.00000 0.00000 0.00001 0.00001 2.09219 A36 2.08055 0.00000 0.00000 -0.00001 -0.00001 2.08054 A37 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A38 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 A39 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A40 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A41 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A42 2.10052 0.00000 0.00000 0.00000 0.00000 2.10053 A43 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A44 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A45 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A46 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A47 2.07728 0.00000 0.00000 0.00000 -0.00001 2.07728 A48 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 D1 -0.00280 0.00000 0.00000 0.00001 0.00001 -0.00279 D2 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D3 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D4 0.00243 0.00000 0.00000 -0.00001 -0.00001 0.00242 D5 -0.00212 0.00000 0.00000 -0.00001 -0.00001 -0.00213 D6 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D7 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D8 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D9 0.00745 0.00000 0.00000 0.00001 0.00001 0.00745 D10 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D11 -3.13836 0.00000 0.00000 0.00002 0.00002 -3.13834 D12 0.00406 0.00000 0.00000 0.00001 0.00001 0.00406 D13 -0.00736 0.00000 0.00000 -0.00003 -0.00002 -0.00738 D14 3.12528 0.00000 0.00001 -0.00003 -0.00002 3.12525 D15 3.13337 0.00000 0.00000 -0.00002 -0.00001 3.13335 D16 -0.01718 0.00000 0.00000 -0.00002 -0.00002 -0.01720 D17 3.02781 0.00000 0.00003 -0.00019 -0.00016 3.02765 D18 -0.10552 0.00000 0.00003 -0.00017 -0.00014 -0.10565 D19 -0.11291 0.00000 0.00003 -0.00020 -0.00017 -0.11308 D20 3.03695 0.00000 0.00003 -0.00018 -0.00014 3.03680 D21 0.00267 0.00000 0.00000 0.00003 0.00002 0.00269 D22 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D23 -3.13002 0.00000 -0.00001 0.00003 0.00003 -3.13000 D24 0.00724 0.00000 0.00000 0.00001 0.00000 0.00724 D25 0.00218 0.00000 0.00000 -0.00001 -0.00001 0.00217 D26 3.13975 0.00000 0.00000 -0.00001 -0.00001 3.13974 D27 -3.13506 0.00000 0.00000 0.00002 0.00002 -3.13505 D28 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D29 -3.11821 -0.00077 -0.00001 -0.00002 -0.00003 -3.11824 D30 -0.03325 0.00077 0.00000 0.00000 0.00001 -0.03324 D31 0.01490 -0.00077 -0.00001 -0.00005 -0.00006 0.01485 D32 3.09986 0.00077 0.00001 -0.00003 -0.00002 3.09984 D33 1.82212 0.00305 0.00000 0.00000 0.00000 1.82212 D34 -1.26340 0.00155 -0.00001 -0.00002 -0.00004 -1.26344 D35 -1.26443 0.00155 -0.00001 -0.00002 -0.00003 -1.26446 D36 1.93323 0.00004 -0.00003 -0.00005 -0.00007 1.93316 D37 -3.11831 -0.00077 -0.00001 -0.00002 -0.00002 -3.11833 D38 0.01362 -0.00077 -0.00001 -0.00002 -0.00003 0.01359 D39 -0.03440 0.00077 0.00000 0.00001 0.00002 -0.03438 D40 3.09753 0.00077 0.00001 0.00000 0.00001 3.09754 D41 -0.13048 0.00000 0.00003 0.00000 0.00003 -0.13045 D42 3.01113 0.00000 0.00003 0.00000 0.00003 3.01116 D43 3.02053 0.00000 0.00003 0.00001 0.00004 3.02057 D44 -0.12105 0.00000 0.00003 0.00001 0.00004 -0.12101 D45 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D46 -0.01840 0.00000 0.00000 -0.00001 0.00000 -0.01840 D47 -0.00821 0.00000 0.00000 0.00001 0.00001 -0.00820 D48 3.12318 0.00000 0.00000 -0.00001 0.00000 3.12318 D49 -3.13313 0.00000 0.00000 0.00001 0.00000 -3.13313 D50 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D51 0.00847 0.00000 0.00000 0.00001 0.00000 0.00848 D52 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 D53 0.00289 0.00000 0.00000 -0.00002 -0.00002 0.00287 D54 3.13964 0.00000 0.00000 -0.00001 -0.00001 3.13963 D55 -3.12856 0.00000 0.00000 -0.00001 -0.00001 -3.12857 D56 0.00819 0.00000 0.00000 0.00001 0.00001 0.00819 D57 0.00244 0.00000 0.00000 0.00001 0.00001 0.00245 D58 3.13963 0.00000 0.00000 0.00001 0.00001 3.13964 D59 -3.13429 0.00000 0.00000 0.00000 0.00000 -3.13429 D60 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D61 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D62 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13809 D63 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D64 0.00090 0.00000 0.00000 -0.00001 -0.00001 0.00090 D65 -0.00338 0.00000 0.00000 -0.00001 -0.00001 -0.00339 D66 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D67 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D68 0.00226 0.00000 0.00000 0.00001 0.00000 0.00227 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.732333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4707 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3437 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4827 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0911 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3436 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0912 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4707 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4077 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4061 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0606 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7539 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1855 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3023 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6827 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0146 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8612 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.707 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4318 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.907 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.854 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2371 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4491 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.576 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9745 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4184 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3476 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2336 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4861 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7408 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7715 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.745 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.6183 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 116.5625 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7883 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.5451 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.5896 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.4386 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8106 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7488 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4201 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7338 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8461 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9178 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8727 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2069 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4556 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5633 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9805 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4019 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2465 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3511 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.07 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1886 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7414 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3066 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0195 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1605 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9175 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8961 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1215 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8908 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8217 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0524 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4267 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5262 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8147 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2324 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4218 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.0652 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.5286 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.9844 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.4809 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.0457 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.4692 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 174.0042 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.153 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.905 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.3371 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4149 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.125 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8946 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.6259 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1436 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.6602 -DE/DX = -0.0008 ! ! D30 D(3,10,11,27) -1.9051 -DE/DX = 0.0008 ! ! D31 D(28,10,11,12) 0.8538 -DE/DX = -0.0008 ! ! D32 D(28,10,11,27) 177.609 -DE/DX = 0.0008 ! ! D33 D(10,11,12,13) 104.4 -DE/DX = 0.003 ! ! D34 D(10,11,12,26) -72.3875 -DE/DX = 0.0015 ! ! D35 D(27,11,12,13) -72.4463 -DE/DX = 0.0015 ! ! D36 D(27,11,12,26) 110.7662 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.6658 -DE/DX = -0.0008 ! ! D38 D(11,12,13,25) 0.7803 -DE/DX = -0.0008 ! ! D39 D(26,12,13,14) -1.9707 -DE/DX = 0.0008 ! ! D40 D(26,12,13,25) 177.4754 -DE/DX = 0.0008 ! ! D41 D(12,13,14,15) -7.4759 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 172.5249 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 173.0635 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.9357 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5306 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.0543 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.4703 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.9449 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5153 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2373 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4855 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7619 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1657 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.888 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.2534 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.469 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1396 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8876 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.5815 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1664 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.126 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7994 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8737 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0518 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1936 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9446 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8806 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01786042 RMS(Int)= 0.00369064 Iteration 2 RMS(Cart)= 0.00013663 RMS(Int)= 0.00369014 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00369014 Iteration 1 RMS(Cart)= 0.00906309 RMS(Int)= 0.00187146 Iteration 2 RMS(Cart)= 0.00459816 RMS(Int)= 0.00209234 Iteration 3 RMS(Cart)= 0.00233263 RMS(Int)= 0.00234330 Iteration 4 RMS(Cart)= 0.00118328 RMS(Int)= 0.00249557 Iteration 5 RMS(Cart)= 0.00060024 RMS(Int)= 0.00257796 Iteration 6 RMS(Cart)= 0.00030448 RMS(Int)= 0.00262094 Iteration 7 RMS(Cart)= 0.00015445 RMS(Int)= 0.00264303 Iteration 8 RMS(Cart)= 0.00007834 RMS(Int)= 0.00265430 Iteration 9 RMS(Cart)= 0.00003974 RMS(Int)= 0.00266004 Iteration 10 RMS(Cart)= 0.00002016 RMS(Int)= 0.00266296 Iteration 11 RMS(Cart)= 0.00001023 RMS(Int)= 0.00266444 Iteration 12 RMS(Cart)= 0.00000519 RMS(Int)= 0.00266519 Iteration 13 RMS(Cart)= 0.00000263 RMS(Int)= 0.00266557 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00266576 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00266586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409813 0.893072 -0.159595 2 6 0 0.454406 1.090415 1.219688 3 6 0 1.280251 0.305399 2.043702 4 6 0 2.071430 -0.684495 1.430452 5 6 0 2.028120 -0.882746 0.053734 6 6 0 1.196382 -0.096421 -0.749675 7 1 0 1.166587 -0.253071 -1.824529 8 1 0 2.649418 -1.652259 -0.397289 9 1 0 2.732646 -1.299218 2.034442 10 6 0 1.274844 0.555591 3.492959 11 6 0 1.893480 -0.158529 4.448393 12 6 0 1.824450 0.164955 5.893752 13 6 0 1.131606 -0.558328 6.789464 14 6 0 1.001418 -0.307248 8.232728 15 6 0 1.733978 0.681157 8.916954 16 6 0 1.562387 0.880719 10.283471 17 6 0 0.657348 0.097091 11.006069 18 6 0 -0.072465 -0.891358 10.345409 19 6 0 0.100831 -1.090166 8.976529 20 1 0 -0.472234 -1.862119 8.467705 21 1 0 -0.777013 -1.510019 10.895194 22 1 0 0.527386 0.254610 12.073311 23 1 0 2.140926 1.648992 10.790073 24 1 0 2.451406 1.293267 8.377846 25 1 0 0.588477 -1.431817 6.427256 26 1 0 2.357241 1.059998 6.218848 27 1 0 2.467944 -1.044651 4.173885 28 1 0 0.689104 1.420999 3.804465 29 1 0 -0.162525 1.862835 1.673521 30 1 0 -0.238964 1.513346 -0.772563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394043 0.000000 3 C 2.440807 1.406154 0.000000 4 C 2.788895 2.410289 1.407810 0.000000 5 C 2.412044 2.780178 2.435358 1.391593 0.000000 6 C 1.394984 2.416092 2.823375 2.421672 1.398414 7 H 2.158322 3.402854 3.909989 3.405843 2.160232 8 H 3.398682 3.867163 3.415476 2.147388 1.087006 9 H 3.874983 3.400669 2.164332 1.086230 2.143131 10 C 3.768729 2.475260 1.470704 2.535014 3.803223 11 C 4.953856 3.749044 2.524643 3.068595 4.455968 12 C 6.258942 4.957859 3.890856 4.550122 5.936747 13 C 7.135612 5.848021 4.826010 5.442260 6.802870 14 C 8.498344 7.171848 6.225522 6.896245 8.263247 15 C 9.175079 7.813623 6.898454 7.617519 9.004942 16 C 10.506484 9.133660 8.264647 9.004719 10.391065 17 C 11.196736 9.838756 8.986402 9.710970 11.081188 18 C 10.666391 9.353277 8.495906 9.171452 10.503862 19 C 9.354008 8.065266 7.169569 7.809680 9.130922 20 H 9.099417 7.880981 7.002653 7.574956 8.832092 21 H 11.375050 10.094259 9.266984 9.918491 11.216038 22 H 12.250120 10.886001 10.057954 10.795204 12.166183 23 H 11.111408 9.733890 8.890726 9.646372 11.031382 24 H 8.787272 7.434270 6.516814 7.233408 8.614234 25 H 6.987392 5.787780 4.765713 5.265519 6.557121 26 H 6.671197 5.349140 4.377348 5.104280 6.472342 27 H 5.173947 4.164147 2.787639 2.795239 4.146722 28 H 4.008801 2.616379 2.166635 3.461194 4.600890 29 H 2.151354 1.087750 2.155051 3.396841 3.867926 30 H 1.086914 2.151441 3.420306 3.875783 3.400543 6 7 8 9 10 6 C 0.000000 7 H 1.086617 0.000000 8 H 2.157805 2.488680 0.000000 9 H 3.399726 4.294022 2.458634 0.000000 10 C 4.293160 5.379715 4.679539 2.773586 0.000000 11 C 5.244971 6.315605 5.126725 2.798666 1.343702 12 C 6.678166 7.757537 6.600002 4.226451 2.493686 13 C 7.553553 8.619470 7.426294 5.071733 3.482568 14 C 8.986992 10.058759 8.888315 6.511521 4.825419 15 C 9.712742 10.796952 9.645620 7.231058 5.444842 16 C 11.082377 12.167407 11.030695 8.612091 6.804370 17 C 11.769687 12.845473 11.707482 9.313787 7.552373 18 C 11.195660 12.249492 11.108248 8.781069 7.131969 19 C 9.838028 10.885743 9.730349 7.427161 5.844344 20 H 9.532159 10.545371 9.400897 7.209368 5.800492 21 H 11.895189 12.928606 11.801730 9.532841 7.954241 22 H 12.845223 13.921791 12.792772 10.395020 8.618105 23 H 11.709160 12.794349 11.675354 9.257599 7.429233 24 H 9.317615 10.398575 9.258418 6.858487 5.078443 25 H 7.325379 8.355574 7.132355 4.889976 3.609847 26 H 7.158576 8.236366 7.156464 4.818307 2.975984 27 H 5.172761 6.188788 4.614949 2.170734 2.109010 28 H 4.827017 5.892035 5.562596 3.835183 1.090439 29 H 3.399587 4.298831 4.954913 4.302426 2.661817 30 H 2.156871 2.490469 4.301701 4.961881 4.626401 11 12 13 14 15 11 C 0.000000 12 C 1.482723 0.000000 13 C 2.494173 1.343678 0.000000 14 C 3.890897 2.524118 1.470715 0.000000 15 C 4.549566 3.068290 2.534836 1.407748 0.000000 16 C 5.936143 4.455405 3.803224 2.435467 1.391631 17 C 6.678059 5.244284 4.293513 2.823702 2.421707 18 C 6.259135 4.952912 3.769011 2.440867 2.788642 19 C 4.958381 3.748294 2.475602 1.406150 2.410042 20 H 4.965248 4.001128 2.662455 2.155107 3.396682 21 H 7.107693 5.881121 4.626615 3.420263 3.875534 22 H 7.757336 6.314853 5.380055 3.910303 3.405935 23 H 6.598883 5.126059 4.679302 3.415460 2.147297 24 H 4.226061 2.799443 2.773667 2.164526 1.086287 25 H 2.690761 2.088526 1.090490 2.166772 3.460553 26 H 2.198725 1.091171 2.108734 2.786275 2.794952 27 H 1.091134 2.198902 2.977173 4.378204 5.100375 28 H 2.088080 2.689196 3.608845 4.763811 5.270358 29 H 4.001624 4.963992 5.806004 7.006228 7.580265 30 H 5.882250 7.107432 7.959557 9.270835 9.923295 16 17 18 19 20 16 C 0.000000 17 C 1.398325 0.000000 18 C 2.411811 1.395038 0.000000 19 C 2.780042 2.416263 1.394055 0.000000 20 H 3.867796 3.399669 2.151271 1.087757 0.000000 21 H 3.400386 2.156963 1.086919 2.151317 2.471754 22 H 2.160270 1.086604 2.158404 3.403004 4.298858 23 H 1.087013 2.157789 3.398560 3.867030 4.954786 24 H 2.142886 3.399564 3.874767 3.400644 4.302581 25 H 4.600730 4.827818 4.010095 2.617883 2.339593 26 H 4.145491 5.170523 5.171051 4.161658 4.647801 27 H 6.469476 7.159648 6.675694 5.354501 5.267807 28 H 6.559881 7.322352 6.979322 5.779469 5.820084 29 H 8.835786 9.533441 9.099195 7.881846 7.754492 30 H 11.219669 11.897282 11.376275 10.096461 9.840260 21 22 23 24 25 21 H 0.000000 22 H 2.490649 0.000000 23 H 4.301718 2.488878 0.000000 24 H 4.961668 4.293847 2.458003 0.000000 25 H 4.672595 5.892852 5.561983 3.834239 0.000000 26 H 6.188437 6.186417 4.614087 2.173603 3.062859 27 H 7.478122 8.237401 7.150985 4.810345 2.959726 28 H 7.811454 8.352271 7.138521 4.902839 3.876561 29 H 9.838344 10.545995 9.405485 7.218380 5.832388 30 H 12.065106 12.930127 11.805796 9.540257 7.822790 26 27 28 29 30 26 H 0.000000 27 H 2.936609 0.000000 28 H 2.956729 3.062707 0.000000 29 H 5.258685 4.650233 2.336967 0.000000 30 H 7.471655 6.191772 4.671084 2.472107 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3736896 0.1439604 0.1434018 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4763331178 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002768 0.003197 -0.000130 Rot= 1.000000 -0.000166 0.000001 -0.000002 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102157411 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010975 0.000033169 0.000010200 2 6 0.000002351 0.000007303 -0.000035938 3 6 -0.000155641 0.000000382 0.000101358 4 6 0.000013002 -0.000017075 -0.000007555 5 6 -0.000009471 0.000015091 0.000000821 6 6 0.000023030 -0.000029531 0.000012646 7 1 -0.000003222 -0.000001240 0.000005627 8 1 -0.000007674 0.000010286 -0.000000746 9 1 -0.000033626 -0.000006680 -0.000011540 10 6 0.002189335 0.001609666 -0.000437404 11 6 -0.001107305 -0.001851296 0.000831623 12 6 -0.001064693 0.001833524 -0.000937812 13 6 0.002170729 -0.001584539 0.000643984 14 6 -0.000125063 0.000016056 -0.000106881 15 6 0.000032182 0.000017010 0.000010092 16 6 0.000012797 -0.000018317 0.000003621 17 6 0.000002522 0.000002140 -0.000018019 18 6 0.000005489 -0.000022481 -0.000007465 19 6 -0.000015365 0.000001171 0.000031071 20 1 -0.000002729 0.000018700 -0.000004744 21 1 0.000016032 0.000011229 -0.000006551 22 1 0.000001757 0.000001608 -0.000004527 23 1 -0.000004239 -0.000010905 0.000000808 24 1 -0.000036663 -0.000000241 0.000005279 25 1 -0.000077249 0.000060827 -0.000017969 26 1 -0.000878893 0.000506787 -0.000214366 27 1 -0.000884753 -0.000520688 0.000136132 28 1 -0.000082913 -0.000055678 0.000004614 29 1 -0.000002446 -0.000017664 0.000004817 30 1 0.000011745 -0.000008615 0.000008822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189335 RMS 0.000559524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535999 RMS 0.000322285 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00079 0.00156 0.00713 0.01794 0.01883 Eigenvalues --- 0.02008 0.02027 0.02059 0.02066 0.02104 Eigenvalues --- 0.02115 0.02128 0.02140 0.02161 0.02183 Eigenvalues --- 0.02188 0.02293 0.02330 0.02385 0.02483 Eigenvalues --- 0.02573 0.02628 0.02720 0.02807 0.02872 Eigenvalues --- 0.03024 0.12837 0.13028 0.13623 0.14224 Eigenvalues --- 0.14507 0.15215 0.15569 0.15685 0.15958 Eigenvalues --- 0.15993 0.16006 0.16016 0.16037 0.16101 Eigenvalues --- 0.16361 0.19736 0.20983 0.21664 0.21969 Eigenvalues --- 0.22087 0.22277 0.22498 0.23190 0.23415 Eigenvalues --- 0.24304 0.26318 0.33571 0.34526 0.34851 Eigenvalues --- 0.35022 0.35060 0.35087 0.35112 0.35156 Eigenvalues --- 0.35174 0.35188 0.35206 0.35214 0.35268 Eigenvalues --- 0.35317 0.35402 0.36088 0.37800 0.38919 Eigenvalues --- 0.40820 0.41671 0.42302 0.42339 0.44188 Eigenvalues --- 0.44916 0.45396 0.45753 0.46949 0.47121 Eigenvalues --- 0.47958 0.56781 0.597571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57607743D-04 EMin= 7.94515015D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03930286 RMS(Int)= 0.00049143 Iteration 2 RMS(Cart)= 0.00135966 RMS(Int)= 0.00012777 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00012777 Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000366 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000390 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00001 0.00000 -0.00012 -0.00012 2.63424 R2 2.63614 0.00001 0.00000 0.00011 0.00011 2.63625 R3 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R4 2.65725 0.00000 0.00000 0.00016 0.00016 2.65741 R5 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66038 0.00001 0.00000 0.00018 0.00018 2.66055 R7 2.77923 -0.00008 0.00000 -0.00096 -0.00096 2.77827 R8 2.62973 -0.00003 0.00000 -0.00007 -0.00007 2.62966 R9 2.05268 -0.00002 0.00000 -0.00005 -0.00005 2.05262 R10 2.64262 -0.00004 0.00000 -0.00009 -0.00009 2.64253 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R12 2.05341 -0.00001 0.00000 -0.00003 -0.00003 2.05338 R13 2.53923 0.00015 0.00000 0.00105 0.00105 2.54028 R14 2.06063 0.00000 0.00000 0.00012 0.00012 2.06075 R15 2.80194 -0.00042 0.00000 -0.00301 -0.00301 2.79893 R16 2.06195 -0.00008 0.00000 -0.00050 -0.00050 2.06145 R17 2.53918 0.00014 0.00000 0.00103 0.00103 2.54021 R18 2.06202 -0.00008 0.00000 -0.00049 -0.00049 2.06153 R19 2.77925 -0.00008 0.00000 -0.00097 -0.00097 2.77828 R20 2.06073 -0.00001 0.00000 0.00011 0.00011 2.06084 R21 2.66026 0.00001 0.00000 0.00016 0.00016 2.66042 R22 2.65724 0.00000 0.00000 0.00019 0.00019 2.65743 R23 2.62980 -0.00001 0.00000 -0.00002 -0.00002 2.62978 R24 2.05279 -0.00003 0.00000 -0.00006 -0.00006 2.05273 R25 2.64245 -0.00002 0.00000 -0.00009 -0.00009 2.64236 R26 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63624 -0.00001 0.00000 0.00014 0.00014 2.63638 R28 2.05338 0.00000 0.00000 -0.00002 -0.00002 2.05336 R29 2.63438 -0.00002 0.00000 -0.00016 -0.00016 2.63422 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 A1 2.09543 0.00001 0.00000 0.00013 0.00013 2.09557 A2 2.09012 0.00000 0.00000 -0.00005 -0.00005 2.09006 A3 2.09764 -0.00001 0.00000 -0.00008 -0.00008 2.09755 A4 2.11713 -0.00001 0.00000 -0.00012 -0.00012 2.11701 A5 2.08884 0.00001 0.00000 0.00011 0.00011 2.08896 A6 2.07720 0.00000 0.00000 0.00000 0.00000 2.07721 A7 2.05708 -0.00001 0.00000 -0.00003 -0.00003 2.05704 A8 2.07183 0.00008 0.00000 0.00066 0.00066 2.07249 A9 2.15428 -0.00007 0.00000 -0.00063 -0.00063 2.15365 A10 2.11021 0.00001 0.00000 0.00004 0.00004 2.11025 A11 2.09187 0.00000 0.00000 -0.00026 -0.00026 2.09160 A12 2.08107 -0.00001 0.00000 0.00020 0.00020 2.08128 A13 2.10224 0.00000 0.00000 -0.00001 -0.00001 2.10223 A14 2.08696 0.00000 0.00000 0.00001 0.00001 2.08698 A15 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09397 A16 2.08426 0.00000 0.00000 -0.00003 -0.00003 2.08423 A17 2.10043 0.00000 0.00000 0.00001 0.00001 2.10044 A18 2.09849 0.00000 0.00000 0.00001 0.00001 2.09850 A19 2.22506 -0.00002 0.00000 -0.00127 -0.00127 2.22379 A20 2.00258 0.00000 0.00000 0.00049 0.00049 2.00307 A21 2.05552 0.00002 0.00000 0.00079 0.00079 2.05631 A22 2.16006 0.00008 0.00000 -0.00126 -0.00190 2.15816 A23 2.08876 0.00001 0.00000 -0.00203 -0.00266 2.08610 A24 2.03413 -0.00007 0.00000 0.00192 0.00128 2.03541 A25 2.16082 0.00000 0.00000 -0.00131 -0.00193 2.15889 A26 2.03381 -0.00003 0.00000 0.00200 0.00137 2.03519 A27 2.08828 0.00005 0.00000 -0.00211 -0.00273 2.08555 A28 2.22423 0.00007 0.00000 -0.00136 -0.00136 2.22287 A29 2.05621 -0.00004 0.00000 0.00078 0.00078 2.05698 A30 2.00271 -0.00003 0.00000 0.00060 0.00060 2.00331 A31 2.15409 -0.00001 0.00000 -0.00078 -0.00078 2.15331 A32 2.07228 0.00001 0.00000 0.00068 0.00068 2.07296 A33 2.05682 0.00000 0.00000 0.00010 0.00010 2.05692 A34 2.11040 0.00000 0.00000 -0.00005 -0.00005 2.11035 A35 2.09220 0.00000 0.00000 -0.00042 -0.00042 2.09178 A36 2.08055 0.00001 0.00000 0.00045 0.00045 2.08100 A37 2.10235 0.00000 0.00000 -0.00004 -0.00004 2.10232 A38 2.08675 0.00001 0.00000 0.00005 0.00005 2.08680 A39 2.09407 0.00000 0.00000 -0.00002 -0.00002 2.09405 A40 2.08397 0.00001 0.00000 0.00006 0.00006 2.08403 A41 2.09870 -0.00001 0.00000 0.00007 0.00007 2.09877 A42 2.10051 0.00000 0.00000 -0.00012 -0.00012 2.10038 A43 2.09560 0.00000 0.00000 0.00010 0.00010 2.09570 A44 2.09770 0.00000 0.00000 -0.00016 -0.00016 2.09754 A45 2.08989 0.00000 0.00000 0.00006 0.00006 2.08995 A46 2.11721 0.00000 0.00000 -0.00018 -0.00018 2.11702 A47 2.07729 -0.00001 0.00000 -0.00004 -0.00004 2.07725 A48 2.08868 0.00001 0.00000 0.00022 0.00022 2.08890 D1 -0.00279 0.00001 0.00000 -0.00064 -0.00064 -0.00343 D2 -3.14015 0.00001 0.00000 0.00035 0.00035 -3.13981 D3 3.13978 0.00000 0.00000 -0.00039 -0.00039 3.13939 D4 0.00242 0.00000 0.00000 0.00060 0.00060 0.00302 D5 -0.00213 0.00000 0.00000 -0.00029 -0.00029 -0.00242 D6 -3.13969 -0.00001 0.00000 0.00049 0.00049 -3.13920 D7 3.13848 0.00000 0.00000 -0.00054 -0.00054 3.13794 D8 0.00092 0.00000 0.00000 0.00023 0.00023 0.00115 D9 0.00745 -0.00001 0.00000 0.00131 0.00131 0.00876 D10 -3.13332 -0.00001 0.00000 0.00194 0.00194 -3.13138 D11 -3.13834 -0.00001 0.00000 0.00033 0.00033 -3.13801 D12 0.00406 -0.00001 0.00000 0.00096 0.00096 0.00503 D13 -0.00738 0.00001 0.00000 -0.00108 -0.00108 -0.00847 D14 3.12525 0.00001 0.00000 -0.00303 -0.00303 3.12222 D15 3.13335 0.00001 0.00000 -0.00175 -0.00175 3.13160 D16 -0.01720 0.00002 0.00000 -0.00369 -0.00369 -0.02089 D17 3.02765 -0.00002 0.00000 -0.01949 -0.01949 3.00816 D18 -0.10565 0.00008 0.00000 -0.02118 -0.02118 -0.12683 D19 -0.11308 -0.00003 0.00000 -0.01882 -0.01882 -0.13190 D20 3.03680 0.00007 0.00000 -0.02051 -0.02051 3.01629 D21 0.00269 0.00000 0.00000 0.00019 0.00019 0.00289 D22 3.13993 0.00000 0.00000 -0.00059 -0.00059 3.13935 D23 -3.13000 -0.00001 0.00000 0.00213 0.00213 -3.12787 D24 0.00724 -0.00001 0.00000 0.00135 0.00135 0.00859 D25 0.00217 0.00000 0.00000 0.00051 0.00051 0.00269 D26 3.13974 0.00000 0.00000 -0.00026 -0.00026 3.13948 D27 -3.13505 0.00000 0.00000 0.00129 0.00129 -3.13375 D28 0.00252 0.00000 0.00000 0.00052 0.00052 0.00304 D29 -3.13415 -0.00031 0.00000 0.03405 0.03399 -3.10017 D30 -0.01733 0.00048 0.00000 -0.03453 -0.03447 -0.05179 D31 -0.00107 -0.00041 0.00000 0.03578 0.03572 0.03465 D32 3.11576 0.00037 0.00000 -0.03280 -0.03274 3.08302 D33 1.88495 0.00254 0.00000 0.00000 0.00000 1.88495 D34 -1.23157 0.00176 0.00000 0.06614 0.06617 -1.16540 D35 -1.23259 0.00177 0.00000 0.06665 0.06667 -1.16591 D36 1.93407 0.00100 0.00000 0.13279 0.13284 2.06692 D37 -3.13425 -0.00033 0.00000 0.03371 0.03365 -3.10060 D38 -0.00233 -0.00043 0.00000 0.03575 0.03569 0.03336 D39 -0.01846 0.00046 0.00000 -0.03433 -0.03427 -0.05273 D40 3.11346 0.00036 0.00000 -0.03229 -0.03223 3.08123 D41 -0.13045 -0.00004 0.00000 -0.01661 -0.01661 -0.14706 D42 3.01116 -0.00004 0.00000 -0.01722 -0.01722 2.99393 D43 3.02057 0.00005 0.00000 -0.01860 -0.01860 3.00196 D44 -0.12101 0.00006 0.00000 -0.01921 -0.01921 -0.14023 D45 3.13341 0.00002 0.00000 -0.00160 -0.00160 3.13181 D46 -0.01840 0.00002 0.00000 -0.00322 -0.00322 -0.02162 D47 -0.00820 0.00001 0.00000 -0.00099 -0.00099 -0.00919 D48 3.12318 0.00001 0.00000 -0.00261 -0.00261 3.12056 D49 -3.13313 -0.00002 0.00000 0.00167 0.00167 -3.13145 D50 0.00414 -0.00001 0.00000 0.00113 0.00113 0.00527 D51 0.00848 -0.00001 0.00000 0.00110 0.00110 0.00957 D52 -3.13744 -0.00001 0.00000 0.00055 0.00055 -3.13689 D53 0.00287 0.00000 0.00000 0.00028 0.00028 0.00315 D54 3.13963 0.00000 0.00000 -0.00038 -0.00038 3.13925 D55 -3.12857 -0.00001 0.00000 0.00189 0.00189 -3.12668 D56 0.00819 -0.00001 0.00000 0.00124 0.00124 0.00943 D57 0.00245 0.00000 0.00000 0.00037 0.00037 0.00282 D58 3.13964 0.00000 0.00000 -0.00028 -0.00028 3.13937 D59 -3.13429 0.00000 0.00000 0.00102 0.00102 -3.13327 D60 0.00290 0.00000 0.00000 0.00038 0.00038 0.00329 D61 -0.00220 0.00000 0.00000 -0.00027 -0.00027 -0.00246 D62 3.13809 0.00000 0.00000 -0.00056 -0.00056 3.13752 D63 -3.13939 0.00000 0.00000 0.00038 0.00038 -3.13901 D64 0.00090 0.00000 0.00000 0.00008 0.00008 0.00098 D65 -0.00339 0.00001 0.00000 -0.00048 -0.00048 -0.00387 D66 -3.14063 0.00000 0.00000 0.00007 0.00007 -3.14056 D67 3.13951 0.00000 0.00000 -0.00018 -0.00018 3.13932 D68 0.00227 0.00000 0.00000 0.00036 0.00036 0.00263 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.154151 0.001800 NO RMS Displacement 0.040226 0.001200 NO Predicted change in Energy=-1.341052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383847 0.890699 -0.131869 2 6 0 0.460693 1.098298 1.244422 3 6 0 1.300027 0.314175 2.055705 4 6 0 2.072164 -0.684408 1.432141 5 6 0 1.996755 -0.892631 0.058320 6 6 0 1.151252 -0.107825 -0.732021 7 1 0 1.096551 -0.272104 -1.804741 8 1 0 2.604205 -1.668323 -0.400880 9 1 0 2.745010 -1.296731 2.025583 10 6 0 1.327698 0.572910 3.502692 11 6 0 1.947166 -0.151910 4.450280 12 6 0 1.878281 0.158235 5.896934 13 6 0 1.184054 -0.574689 6.784519 14 6 0 1.021484 -0.315528 8.222538 15 6 0 1.734135 0.681631 8.915208 16 6 0 1.531367 0.890664 10.276015 17 6 0 0.614476 0.107912 10.984387 18 6 0 -0.095363 -0.889595 10.315476 19 6 0 0.109120 -1.098076 8.952439 20 1 0 -0.448451 -1.876939 8.437014 21 1 0 -0.808384 -1.507910 10.854573 22 1 0 0.460268 0.272597 12.047301 23 1 0 2.095157 1.665277 10.789519 24 1 0 2.461433 1.291849 8.387358 25 1 0 0.668838 -1.463711 6.419157 26 1 0 2.356719 1.083309 6.221630 27 1 0 2.466077 -1.070032 4.171380 28 1 0 0.770677 1.455171 3.819764 29 1 0 -0.141653 1.877482 1.706183 30 1 0 -0.274926 1.510204 -0.734827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393979 0.000000 3 C 2.440746 1.406240 0.000000 4 C 2.788817 2.410418 1.407904 0.000000 5 C 2.412034 2.780310 2.435438 1.391556 0.000000 6 C 1.395042 2.416181 2.823408 2.421595 1.398369 7 H 2.158370 3.402898 3.910009 3.405763 2.160189 8 H 3.398668 3.867279 3.415550 2.147353 1.086994 9 H 3.874860 3.400659 2.164232 1.086202 2.143200 10 C 3.768538 2.475382 1.470198 2.534218 3.802519 11 C 4.952482 3.748352 2.523889 3.067301 4.454261 12 C 6.254303 4.953700 3.887639 4.547748 5.933614 13 C 7.115063 5.832222 4.813026 5.426669 6.782576 14 C 8.465086 7.141953 6.205155 6.881097 8.242492 15 C 9.149676 7.786926 6.883041 7.614237 8.999541 16 C 10.470952 9.097204 8.243747 8.999301 10.382583 17 C 11.146169 9.791396 8.957338 9.695258 11.058514 18 C 10.608774 9.302953 8.462860 9.146251 10.468344 19 C 9.303512 8.022542 7.139864 7.783286 9.094544 20 H 9.043134 7.836578 6.969883 7.539487 8.783531 21 H 11.308256 10.037823 9.229598 9.887261 11.171681 22 H 12.195083 10.834388 10.026910 10.779410 12.143073 23 H 11.081753 9.700609 8.873399 9.647904 11.032280 24 H 8.778070 7.420375 6.511110 7.241006 8.623269 25 H 6.967095 5.777984 4.753840 5.238985 6.523017 26 H 6.655544 5.326137 4.366131 5.113218 6.482307 27 H 5.167020 4.158161 2.784203 2.794156 4.143550 28 H 4.010445 2.618365 2.166562 3.460117 4.600425 29 H 2.151354 1.087737 2.155118 3.396963 3.868045 30 H 1.086889 2.151332 3.420238 3.875681 3.400475 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157749 2.488628 0.000000 9 H 3.399698 4.294026 2.458787 0.000000 10 C 4.292707 5.379250 4.678725 2.772396 0.000000 11 C 5.243249 6.313737 5.124935 2.797556 1.344257 12 C 6.674010 7.753199 6.597405 4.225577 2.491484 13 C 7.531097 8.595034 7.405595 5.060178 3.479656 14 C 8.957908 10.027655 8.871212 6.506578 4.812487 15 C 9.697011 10.781161 9.647217 7.238972 5.428843 16 C 11.059761 12.144372 11.031568 8.621325 6.783830 17 C 11.730682 12.803852 11.693517 9.315169 7.529984 18 C 11.145062 12.194327 11.078555 8.772445 7.111824 19 C 9.790577 10.833936 9.697175 7.414088 5.828967 20 H 9.474176 10.481225 9.352572 7.186186 5.788263 21 H 11.834254 12.861347 11.762514 9.519573 7.933651 22 H 12.803642 13.877342 12.779704 10.397964 8.593774 23 H 11.695329 12.781473 11.687474 9.273746 7.408110 24 H 9.318731 10.401334 9.274489 6.874107 5.065786 25 H 7.294553 8.320780 7.092279 4.862290 3.617691 26 H 7.157179 8.236978 7.175679 4.839646 2.951612 27 H 5.167006 6.182744 4.613307 2.175693 2.107679 28 H 4.827685 5.892770 5.561643 3.832759 1.090501 29 H 3.399689 4.298891 4.955015 4.302379 2.662395 30 H 2.156851 2.490439 4.301621 4.961729 4.626391 11 12 13 14 15 11 C 0.000000 12 C 1.481130 0.000000 13 C 2.491938 1.344223 0.000000 14 C 3.887620 2.523289 1.470201 0.000000 15 C 4.547060 3.066708 2.533922 1.407831 0.000000 16 C 5.932878 4.453442 3.802424 2.435497 1.391620 17 C 6.673689 5.242319 4.292930 2.823609 2.421630 18 C 6.254329 4.951437 3.768783 2.440756 2.788650 19 C 4.954097 3.747580 2.475740 1.406252 2.410273 20 H 4.960721 4.000953 2.663018 2.155160 3.396857 21 H 7.102589 5.879829 4.626667 3.420205 3.875517 22 H 7.752793 6.312753 5.379463 3.910200 3.405885 23 H 6.596213 5.124021 4.678416 3.415516 2.147310 24 H 4.224867 2.797742 2.772139 2.164320 1.086257 25 H 2.689130 2.089541 1.090549 2.166764 3.459425 26 H 2.197995 1.090913 2.107355 2.782666 2.793621 27 H 1.090872 2.198108 2.952532 4.366693 5.109595 28 H 2.089111 2.687650 3.616764 4.752126 5.243106 29 H 4.001457 4.959671 5.793111 6.973167 7.544447 30 H 5.880956 7.102420 7.938260 9.233004 9.891715 16 17 18 19 20 16 C 0.000000 17 C 1.398277 0.000000 18 C 2.411872 1.395111 0.000000 19 C 2.780239 2.416321 1.393969 0.000000 20 H 3.867975 3.399789 2.151311 1.087739 0.000000 21 H 3.400341 2.156911 1.086894 2.151254 2.471908 22 H 2.160258 1.086594 2.158386 3.402972 4.298889 23 H 1.087001 2.157725 3.398598 3.867212 4.954949 24 H 2.143128 3.399635 3.874731 3.400652 4.302454 25 H 4.600260 4.828486 4.011847 2.620017 2.343254 26 H 4.142023 5.164365 5.163781 4.155413 4.641118 27 H 6.479550 7.157726 6.659087 5.330530 5.228881 28 H 6.525373 7.291867 6.960045 5.770708 5.823077 29 H 8.787197 9.475662 9.043162 7.837413 7.713228 30 H 11.175203 11.836276 11.309309 10.039608 9.778829 21 22 23 24 25 21 H 0.000000 22 H 2.490438 0.000000 23 H 4.301616 2.488863 0.000000 24 H 4.961603 4.294033 2.458451 0.000000 25 H 4.675153 5.893578 5.561026 3.831491 0.000000 26 H 6.180328 6.179985 4.612235 2.178264 3.061906 27 H 7.455126 8.237478 7.170722 4.832492 2.904746 28 H 7.794987 8.317884 7.097596 4.873217 3.909871 29 H 9.777446 10.482208 9.357101 7.194242 5.833746 30 H 11.987818 12.862930 11.766558 9.526259 7.804765 26 27 28 29 30 26 H 0.000000 27 H 2.975292 0.000000 28 H 2.902200 3.061808 0.000000 29 H 5.221286 4.643845 2.340495 0.000000 30 H 7.449838 6.183978 4.673394 2.472081 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3258921 0.1448242 0.1442775 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0589757511 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.006012 0.000658 0.000249 Rot= 1.000000 -0.000035 0.000005 -0.000018 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102288129 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002307 0.000012213 0.000002588 2 6 -0.000010584 0.000002327 -0.000009137 3 6 -0.000041530 0.000005808 0.000052863 4 6 0.000015569 -0.000009161 0.000007927 5 6 -0.000013220 0.000004846 -0.000005838 6 6 0.000010616 -0.000004590 -0.000000522 7 1 -0.000004323 0.000003628 -0.000000813 8 1 -0.000002209 0.000000802 0.000000410 9 1 -0.000000780 -0.000000543 0.000002525 10 6 0.003492224 0.002567029 -0.000593523 11 6 -0.003526739 -0.004922762 0.001300549 12 6 -0.003444770 0.004876166 -0.001634539 13 6 0.003454381 -0.002533420 0.000904246 14 6 -0.000035194 -0.000005800 -0.000052432 15 6 0.000007402 0.000013633 0.000017541 16 6 0.000012415 -0.000002870 -0.000011754 17 6 -0.000008087 -0.000012823 -0.000001476 18 6 -0.000001219 0.000003646 0.000011684 19 6 0.000004054 -0.000004089 -0.000006037 20 1 -0.000003752 -0.000002379 0.000002685 21 1 -0.000000487 -0.000001735 -0.000007412 22 1 0.000008654 0.000004382 0.000000876 23 1 0.000004825 -0.000003776 0.000001944 24 1 0.000003943 -0.000002881 0.000014358 25 1 0.000016712 -0.000012929 0.000011706 26 1 0.000021087 -0.000007983 -0.000014012 27 1 0.000021176 0.000004515 0.000009968 28 1 0.000017955 0.000020370 -0.000005729 29 1 0.000004030 0.000004799 -0.000000926 30 1 0.000000156 0.000003577 0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004922762 RMS 0.001130380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004556819 RMS 0.000536218 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.34D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 9.0804D-01 5.9091D-01 Trust test= 9.75D-01 RLast= 1.97D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00157 0.00735 0.01794 0.01883 Eigenvalues --- 0.02009 0.02032 0.02059 0.02066 0.02104 Eigenvalues --- 0.02115 0.02128 0.02141 0.02161 0.02184 Eigenvalues --- 0.02188 0.02293 0.02330 0.02385 0.02483 Eigenvalues --- 0.02575 0.02626 0.02720 0.02807 0.02878 Eigenvalues --- 0.03026 0.12826 0.13030 0.13623 0.14223 Eigenvalues --- 0.14505 0.15215 0.15564 0.15678 0.15955 Eigenvalues --- 0.15993 0.16006 0.16016 0.16036 0.16099 Eigenvalues --- 0.16360 0.19735 0.20985 0.21664 0.21969 Eigenvalues --- 0.22087 0.22278 0.22498 0.23190 0.23415 Eigenvalues --- 0.24302 0.26314 0.33567 0.34516 0.34851 Eigenvalues --- 0.35021 0.35059 0.35087 0.35113 0.35156 Eigenvalues --- 0.35174 0.35188 0.35205 0.35214 0.35268 Eigenvalues --- 0.35305 0.35401 0.36074 0.37787 0.38915 Eigenvalues --- 0.40816 0.41672 0.42302 0.42339 0.44188 Eigenvalues --- 0.44916 0.45396 0.45753 0.46948 0.47120 Eigenvalues --- 0.47958 0.56781 0.597531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.15074641D-07 EMin= 7.99203685D-04 Quartic linear search produced a step of 0.00400. Iteration 1 RMS(Cart)= 0.00141608 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00000 0.00000 -0.00002 -0.00002 2.63421 R2 2.63625 0.00001 0.00000 0.00003 0.00003 2.63628 R3 2.05392 0.00000 0.00000 0.00000 -0.00001 2.05392 R4 2.65741 0.00001 0.00000 0.00005 0.00005 2.65746 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66055 0.00001 0.00000 0.00004 0.00004 2.66059 R7 2.77827 -0.00005 0.00000 -0.00020 -0.00020 2.77807 R8 2.62966 0.00000 0.00000 0.00000 0.00000 2.62966 R9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R10 2.64253 0.00000 0.00000 -0.00003 -0.00003 2.64251 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54028 0.00018 0.00000 0.00033 0.00034 2.54061 R14 2.06075 0.00001 0.00000 0.00003 0.00003 2.06078 R15 2.79893 -0.00026 -0.00001 -0.00100 -0.00102 2.79791 R16 2.06145 0.00000 0.00000 0.00007 0.00006 2.06151 R17 2.54021 0.00019 0.00000 0.00034 0.00034 2.54055 R18 2.06153 0.00000 0.00000 0.00006 0.00006 2.06159 R19 2.77828 -0.00003 0.00000 -0.00016 -0.00017 2.77811 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.66042 0.00003 0.00000 0.00006 0.00006 2.66048 R22 2.65743 0.00000 0.00000 0.00003 0.00003 2.65746 R23 2.62978 -0.00001 0.00000 -0.00002 -0.00002 2.62976 R24 2.05273 -0.00001 0.00000 -0.00001 -0.00001 2.05272 R25 2.64236 0.00000 0.00000 0.00001 0.00001 2.64237 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63638 0.00000 0.00000 -0.00001 -0.00001 2.63636 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63422 0.00000 0.00000 0.00002 0.00002 2.63423 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A2 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 2.11701 0.00000 0.00000 0.00000 0.00000 2.11702 A5 2.08896 0.00000 0.00000 0.00001 0.00001 2.08897 A6 2.07721 0.00000 0.00000 -0.00001 -0.00001 2.07719 A7 2.05704 0.00000 0.00000 -0.00001 -0.00001 2.05703 A8 2.07249 0.00003 0.00000 0.00006 0.00006 2.07255 A9 2.15365 -0.00003 0.00000 -0.00005 -0.00005 2.15360 A10 2.11025 -0.00001 0.00000 -0.00001 -0.00001 2.11024 A11 2.09160 0.00000 0.00000 0.00000 0.00000 2.09161 A12 2.08128 0.00001 0.00000 0.00001 0.00001 2.08129 A13 2.10223 0.00000 0.00000 0.00002 0.00002 2.10225 A14 2.08698 0.00000 0.00000 -0.00003 -0.00003 2.08695 A15 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A16 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A17 2.10044 0.00000 0.00000 -0.00002 -0.00002 2.10042 A18 2.09850 0.00000 0.00000 0.00002 0.00002 2.09852 A19 2.22379 -0.00002 -0.00001 -0.00008 -0.00009 2.22371 A20 2.00307 0.00000 0.00000 0.00003 0.00003 2.00310 A21 2.05631 0.00001 0.00000 0.00005 0.00006 2.05636 A22 2.15816 0.00020 -0.00001 0.00098 0.00097 2.15913 A23 2.08610 0.00012 -0.00001 -0.00052 -0.00053 2.08556 A24 2.03541 -0.00014 0.00001 -0.00045 -0.00045 2.03496 A25 2.15889 0.00017 -0.00001 0.00083 0.00082 2.15971 A26 2.03519 -0.00013 0.00001 -0.00040 -0.00039 2.03479 A27 2.08555 0.00014 -0.00001 -0.00044 -0.00046 2.08510 A28 2.22287 0.00004 -0.00001 0.00003 0.00003 2.22290 A29 2.05698 -0.00001 0.00000 0.00000 0.00000 2.05698 A30 2.00331 -0.00003 0.00000 -0.00003 -0.00003 2.00328 A31 2.15331 0.00003 0.00000 0.00006 0.00005 2.15336 A32 2.07296 -0.00002 0.00000 -0.00003 -0.00002 2.07294 A33 2.05692 -0.00001 0.00000 -0.00003 -0.00003 2.05689 A34 2.11035 0.00000 0.00000 -0.00001 -0.00001 2.11034 A35 2.09178 0.00001 0.00000 0.00005 0.00004 2.09183 A36 2.08100 -0.00001 0.00000 -0.00004 -0.00004 2.08096 A37 2.10232 0.00000 0.00000 0.00003 0.00003 2.10235 A38 2.08680 0.00000 0.00000 -0.00002 -0.00002 2.08678 A39 2.09405 0.00000 0.00000 -0.00001 -0.00001 2.09404 A40 2.08403 0.00000 0.00000 -0.00001 -0.00001 2.08402 A41 2.09877 -0.00001 0.00000 -0.00007 -0.00006 2.09870 A42 2.10038 0.00001 0.00000 0.00007 0.00007 2.10045 A43 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A44 2.09754 0.00001 0.00000 0.00007 0.00007 2.09761 A45 2.08995 -0.00001 0.00000 -0.00007 -0.00007 2.08988 A46 2.11702 0.00000 0.00000 0.00002 0.00002 2.11705 A47 2.07725 0.00000 0.00000 0.00003 0.00003 2.07729 A48 2.08890 -0.00001 0.00000 -0.00006 -0.00006 2.08884 D1 -0.00343 0.00000 0.00000 0.00007 0.00006 -0.00337 D2 -3.13981 0.00000 0.00000 -0.00010 -0.00010 -3.13991 D3 3.13939 0.00000 0.00000 0.00006 0.00006 3.13945 D4 0.00302 0.00000 0.00000 -0.00010 -0.00010 0.00292 D5 -0.00242 0.00000 0.00000 0.00007 0.00007 -0.00235 D6 -3.13920 0.00000 0.00000 -0.00006 -0.00006 -3.13927 D7 3.13794 0.00000 0.00000 0.00007 0.00007 3.13801 D8 0.00115 0.00000 0.00000 -0.00006 -0.00006 0.00109 D9 0.00876 0.00000 0.00001 -0.00016 -0.00015 0.00861 D10 -3.13138 0.00000 0.00001 -0.00024 -0.00023 -3.13161 D11 -3.13801 0.00000 0.00000 0.00000 0.00001 -3.13801 D12 0.00503 0.00000 0.00000 -0.00008 -0.00007 0.00496 D13 -0.00847 0.00000 0.00000 0.00013 0.00012 -0.00835 D14 3.12222 0.00000 -0.00001 0.00027 0.00026 3.12248 D15 3.13160 0.00000 -0.00001 0.00021 0.00020 3.13181 D16 -0.02089 0.00000 -0.00001 0.00036 0.00034 -0.02055 D17 3.00816 0.00000 -0.00008 0.00204 0.00196 3.01012 D18 -0.12683 0.00000 -0.00008 0.00186 0.00178 -0.12505 D19 -0.13190 0.00000 -0.00008 0.00196 0.00188 -0.13002 D20 3.01629 0.00000 -0.00008 0.00178 0.00170 3.01799 D21 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D22 3.13935 0.00000 0.00000 0.00001 0.00001 3.13935 D23 -3.12787 0.00000 0.00001 -0.00014 -0.00014 -3.12800 D24 0.00859 0.00000 0.00001 -0.00014 -0.00013 0.00846 D25 0.00269 0.00000 0.00000 -0.00010 -0.00010 0.00259 D26 3.13948 0.00000 0.00000 0.00003 0.00003 3.13951 D27 -3.13375 0.00000 0.00001 -0.00011 -0.00010 -3.13385 D28 0.00304 0.00000 0.00000 0.00003 0.00003 0.00306 D29 -3.10017 -0.00113 0.00014 0.00064 0.00078 -3.09939 D30 -0.05179 0.00117 -0.00014 0.00074 0.00060 -0.05119 D31 0.03465 -0.00113 0.00014 0.00082 0.00096 0.03561 D32 3.08302 0.00117 -0.00013 0.00092 0.00079 3.08381 D33 1.88495 0.00456 0.00000 0.00000 0.00000 1.88495 D34 -1.16540 0.00231 0.00026 0.00010 0.00036 -1.16504 D35 -1.16591 0.00231 0.00027 -0.00009 0.00018 -1.16574 D36 2.06692 0.00006 0.00053 0.00001 0.00054 2.06746 D37 -3.10060 -0.00113 0.00013 0.00058 0.00072 -3.09988 D38 0.03336 -0.00113 0.00014 0.00035 0.00049 0.03386 D39 -0.05273 0.00117 -0.00014 0.00049 0.00035 -0.05238 D40 3.08123 0.00117 -0.00013 0.00025 0.00013 3.08136 D41 -0.14706 -0.00001 -0.00007 -0.00229 -0.00236 -0.14942 D42 2.99393 0.00000 -0.00007 -0.00205 -0.00212 2.99181 D43 3.00196 -0.00001 -0.00007 -0.00207 -0.00214 2.99982 D44 -0.14023 0.00000 -0.00008 -0.00183 -0.00190 -0.14213 D45 3.13181 0.00001 -0.00001 0.00014 0.00013 3.13194 D46 -0.02162 0.00000 -0.00001 -0.00014 -0.00015 -0.02177 D47 -0.00919 0.00000 0.00000 -0.00010 -0.00011 -0.00929 D48 3.12056 0.00000 -0.00001 -0.00038 -0.00039 3.12018 D49 -3.13145 0.00000 0.00001 -0.00004 -0.00003 -3.13149 D50 0.00527 0.00000 0.00000 -0.00007 -0.00006 0.00521 D51 0.00957 0.00000 0.00000 0.00019 0.00020 0.00977 D52 -3.13689 0.00000 0.00000 0.00016 0.00016 -3.13672 D53 0.00315 0.00000 0.00000 -0.00004 -0.00003 0.00311 D54 3.13925 0.00000 0.00000 -0.00014 -0.00015 3.13911 D55 -3.12668 0.00000 0.00001 0.00024 0.00025 -3.12643 D56 0.00943 0.00000 0.00000 0.00013 0.00014 0.00956 D57 0.00282 0.00000 0.00000 0.00009 0.00009 0.00290 D58 3.13937 0.00000 0.00000 0.00001 0.00000 3.13937 D59 -3.13327 0.00000 0.00000 0.00020 0.00020 -3.13307 D60 0.00329 0.00000 0.00000 0.00011 0.00012 0.00340 D61 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D62 3.13752 0.00000 0.00000 -0.00010 -0.00010 3.13742 D63 -3.13901 0.00000 0.00000 0.00008 0.00008 -3.13892 D64 0.00098 0.00000 0.00000 -0.00002 -0.00002 0.00096 D65 -0.00387 0.00000 0.00000 -0.00014 -0.00015 -0.00402 D66 -3.14056 0.00000 0.00000 -0.00011 -0.00011 -3.14068 D67 3.13932 0.00000 0.00000 -0.00004 -0.00005 3.13928 D68 0.00263 0.00000 0.00000 -0.00002 -0.00001 0.00262 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005639 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-4.682775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384695 0.890814 -0.132808 2 6 0 0.460832 1.098934 1.243430 3 6 0 1.299201 0.314615 2.055568 4 6 0 2.070961 -0.684844 1.432893 5 6 0 1.996208 -0.893591 0.059114 6 6 0 1.151796 -0.108494 -0.732078 7 1 0 1.097586 -0.273206 -1.804757 8 1 0 2.603344 -1.669954 -0.399369 9 1 0 2.742884 -1.297510 2.027022 10 6 0 1.326432 0.574047 3.502332 11 6 0 1.946777 -0.149770 4.450363 12 6 0 1.877561 0.159073 5.896730 13 6 0 1.184841 -0.575056 6.784769 14 6 0 1.022004 -0.315849 8.222659 15 6 0 1.734798 0.681077 8.915585 16 6 0 1.531810 0.890011 10.276362 17 6 0 0.614550 0.107467 10.984494 18 6 0 -0.095378 -0.889829 10.315376 19 6 0 0.109388 -1.098304 8.952371 20 1 0 -0.448203 -1.877089 8.436850 21 1 0 -0.808630 -1.508083 10.854229 22 1 0 0.460236 0.272154 12.047392 23 1 0 2.095808 1.664338 10.790075 24 1 0 2.462554 1.291002 8.388041 25 1 0 0.671132 -1.465078 6.419713 26 1 0 2.354356 1.084965 6.221621 27 1 0 2.467110 -1.067048 4.171207 28 1 0 0.768499 1.455914 3.818951 29 1 0 -0.141191 1.878779 1.704491 30 1 0 -0.273281 1.510514 -0.736430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393966 0.000000 3 C 2.440761 1.406267 0.000000 4 C 2.788836 2.410451 1.407925 0.000000 5 C 2.412034 2.780313 2.435449 1.391558 0.000000 6 C 1.395057 2.416184 2.823423 2.421599 1.398354 7 H 2.158372 3.402892 3.910025 3.405772 2.160189 8 H 3.398674 3.867284 3.415555 2.147338 1.086995 9 H 3.874878 3.400694 2.164251 1.086200 2.143208 10 C 3.768481 2.475360 1.470093 2.534109 3.802409 11 C 4.952613 3.748562 2.523897 3.067059 4.454075 12 C 6.254552 4.954156 3.887573 4.547025 5.932954 13 C 7.116311 5.833770 4.813516 5.425849 6.781904 14 C 8.466169 7.143260 6.205428 6.880217 8.241743 15 C 9.150966 7.788424 6.883594 7.613765 8.999166 16 C 10.472187 9.098599 8.244189 8.998766 10.382152 17 C 11.147235 9.792597 8.957532 9.694429 11.057804 18 C 10.609698 9.304017 8.462858 9.145137 10.467362 19 C 9.304454 8.023661 7.139881 7.782112 9.093516 20 H 9.044006 7.837624 6.969774 7.538106 8.782305 21 H 11.309010 10.038702 9.229389 9.885916 11.170463 22 H 12.196135 10.835550 10.027074 10.778583 12.142363 23 H 11.083123 9.702126 8.874004 9.647597 11.032065 24 H 8.779665 7.422213 6.512061 7.240953 8.623280 25 H 6.969060 5.780336 4.754739 5.238001 6.522243 26 H 6.655526 5.326163 4.366096 5.113164 6.482241 27 H 5.166645 4.157945 2.783691 2.793094 4.142601 28 H 4.010367 2.618282 2.166501 3.460133 4.600415 29 H 2.151347 1.087734 2.155132 3.396990 3.868045 30 H 1.086886 2.151318 3.420252 3.875697 3.400470 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157740 2.488639 0.000000 9 H 3.399699 4.294035 2.458772 0.000000 10 C 4.292620 5.379164 4.678602 2.772292 0.000000 11 C 5.243224 6.313707 5.124641 2.797083 1.344434 12 C 6.673786 7.752944 6.596436 4.224341 2.491805 13 C 7.531385 8.595272 7.404242 5.058220 3.480643 14 C 8.958078 10.027792 8.869814 6.504691 4.813115 15 C 9.697459 10.781578 9.646247 7.237633 5.429689 16 C 11.060162 12.144755 11.030541 8.619951 6.784504 17 C 11.730870 12.804030 11.692171 9.313434 7.530419 18 C 11.145051 12.194303 11.076888 8.770333 7.112105 19 C 9.790551 10.833889 9.695445 7.411844 5.829312 20 H 9.474026 10.481051 9.350594 7.183651 5.788511 21 H 11.834045 12.861125 11.760580 9.517204 7.933735 22 H 12.803827 13.877524 12.778363 10.396256 8.594154 23 H 11.695901 12.782031 11.686691 9.272667 7.408905 24 H 9.319509 10.402069 9.273924 6.873248 5.067046 25 H 7.295167 8.321318 7.090507 4.859626 3.619193 26 H 7.157124 8.236920 7.175589 4.839607 2.951643 27 H 5.166341 6.182065 4.612181 2.174095 2.107542 28 H 4.827645 5.892729 5.561648 3.832825 1.090516 29 H 3.399696 4.298887 4.955017 4.302409 2.662419 30 H 2.156862 2.490433 4.301623 4.961746 4.626354 11 12 13 14 15 11 C 0.000000 12 C 1.480592 0.000000 13 C 2.492161 1.344403 0.000000 14 C 3.887545 2.523386 1.470113 0.000000 15 C 4.546806 3.066978 2.533909 1.407864 0.000000 16 C 5.932589 4.453649 3.802372 2.435508 1.391608 17 C 6.673519 5.242442 4.292873 2.823640 2.421646 18 C 6.254315 4.951476 3.768716 2.440790 2.788674 19 C 4.954169 3.747583 2.475659 1.406265 2.410292 20 H 4.961012 4.000918 2.662986 2.155193 3.396894 21 H 7.102590 5.879782 4.626551 3.420205 3.875538 22 H 7.752591 6.312863 5.379406 3.910232 3.405869 23 H 6.595843 5.124283 4.678378 3.415526 2.147288 24 H 4.224590 2.798233 2.772220 2.164372 1.086250 25 H 2.689915 2.089701 1.090552 2.166669 3.459298 26 H 2.197281 1.090946 2.107266 2.782372 2.793639 27 H 1.090905 2.197356 2.952453 4.366566 5.108947 28 H 2.089316 2.688676 3.618598 4.753530 5.244977 29 H 4.001805 4.960607 5.795593 6.975381 7.546768 30 H 5.881159 7.102910 7.940035 9.234644 9.893520 16 17 18 19 20 16 C 0.000000 17 C 1.398282 0.000000 18 C 2.411865 1.395104 0.000000 19 C 2.780222 2.416318 1.393977 0.000000 20 H 3.867958 3.399763 2.151285 1.087739 0.000000 21 H 3.400360 2.156945 1.086890 2.151219 2.471800 22 H 2.160223 1.086594 2.158423 3.402999 4.298897 23 H 1.087003 2.157724 3.398588 3.867196 4.954933 24 H 2.143090 3.399624 3.874746 3.400682 4.302521 25 H 4.600104 4.828387 4.011812 2.620007 2.343396 26 H 4.141922 5.164047 5.163316 4.154942 4.640618 27 H 6.479027 7.157677 6.659472 5.330981 5.229812 28 H 6.526948 7.292942 6.960770 5.771521 5.823595 29 H 8.789402 9.477719 9.045144 7.839489 7.715275 30 H 11.176984 11.837941 11.310867 10.041177 9.780364 21 22 23 24 25 21 H 0.000000 22 H 2.490563 0.000000 23 H 4.301643 2.488798 0.000000 24 H 4.961613 4.293969 2.458383 0.000000 25 H 4.675092 5.893490 5.560846 3.831382 0.000000 26 H 6.179761 6.179640 4.612298 2.178884 3.061895 27 H 7.455721 8.237433 7.169920 4.831368 2.905124 28 H 7.795367 8.318867 7.099420 4.875818 3.912242 29 H 9.779265 10.484206 9.359380 7.196862 5.837343 30 H 11.989242 12.864590 11.768456 9.528324 7.807461 26 27 28 29 30 26 H 0.000000 27 H 2.974571 0.000000 28 H 2.902648 3.061813 0.000000 29 H 5.221337 4.643901 2.340362 0.000000 30 H 7.449835 6.183726 4.673306 2.472076 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3260053 0.1448202 0.1442678 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0529749774 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000301 0.000223 0.000053 Rot= 1.000000 -0.000008 -0.000013 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102288573 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003890 0.000001174 -0.000006917 2 6 0.000003823 -0.000002568 0.000011047 3 6 -0.000008321 0.000004695 -0.000002770 4 6 -0.000001289 0.000001115 -0.000006018 5 6 0.000002332 -0.000002765 0.000007096 6 6 -0.000009690 0.000007286 -0.000002621 7 1 -0.000002016 0.000003389 -0.000000088 8 1 -0.000003638 0.000000534 -0.000001254 9 1 -0.000001060 -0.000001204 -0.000006157 10 6 0.003550665 0.002542762 -0.000366123 11 6 -0.003554865 -0.005086309 0.000914427 12 6 -0.003533769 0.005032676 -0.001249434 13 6 0.003535492 -0.002489044 0.000695639 14 6 -0.000000094 -0.000002944 0.000000684 15 6 -0.000000180 -0.000003448 0.000005410 16 6 0.000008854 -0.000000054 -0.000003334 17 6 -0.000001166 -0.000002452 0.000001178 18 6 0.000001981 -0.000001089 -0.000002585 19 6 0.000003434 -0.000000627 -0.000000498 20 1 -0.000002404 0.000000278 -0.000002128 21 1 -0.000001248 0.000001141 -0.000000745 22 1 0.000004004 -0.000001483 0.000000857 23 1 0.000001658 -0.000002777 0.000001640 24 1 0.000002598 -0.000002191 0.000001629 25 1 0.000000006 -0.000000942 -0.000000806 26 1 -0.000000523 -0.000000087 0.000008444 27 1 -0.000003603 -0.000004494 0.000001037 28 1 0.000004804 0.000000956 0.000000835 29 1 0.000000927 0.000004121 0.000000285 30 1 -0.000000602 0.000004353 0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005086309 RMS 0.001140697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571924 RMS 0.000536709 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-07 DEPred=-4.68D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 6.35D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00083 0.00157 0.00733 0.01794 0.01883 Eigenvalues --- 0.02008 0.02032 0.02059 0.02068 0.02104 Eigenvalues --- 0.02115 0.02129 0.02141 0.02161 0.02184 Eigenvalues --- 0.02189 0.02292 0.02330 0.02384 0.02484 Eigenvalues --- 0.02575 0.02627 0.02719 0.02807 0.02881 Eigenvalues --- 0.02986 0.12812 0.13043 0.13600 0.14231 Eigenvalues --- 0.14646 0.15323 0.15598 0.15696 0.15965 Eigenvalues --- 0.15993 0.16004 0.16006 0.16036 0.16095 Eigenvalues --- 0.16447 0.19704 0.20986 0.21663 0.21968 Eigenvalues --- 0.22085 0.22264 0.22506 0.23189 0.23425 Eigenvalues --- 0.24420 0.26263 0.33613 0.34466 0.34853 Eigenvalues --- 0.35023 0.35062 0.35087 0.35109 0.35156 Eigenvalues --- 0.35174 0.35188 0.35208 0.35214 0.35268 Eigenvalues --- 0.35309 0.35405 0.36007 0.37836 0.38863 Eigenvalues --- 0.40695 0.41696 0.42306 0.42352 0.44260 Eigenvalues --- 0.44903 0.45396 0.45756 0.46946 0.47113 Eigenvalues --- 0.47958 0.56777 0.598921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.34142182D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95327 0.04673 Iteration 1 RMS(Cart)= 0.00145408 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00001 0.00000 0.00000 0.00000 2.63422 R2 2.63628 -0.00001 0.00000 0.00000 0.00000 2.63628 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65746 -0.00001 0.00000 0.00000 -0.00001 2.65745 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66059 0.00001 0.00000 0.00000 0.00000 2.66059 R7 2.77807 0.00001 0.00001 -0.00002 -0.00001 2.77807 R8 2.62966 0.00000 0.00000 0.00000 0.00000 2.62967 R9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R10 2.64251 0.00001 0.00000 0.00001 0.00001 2.64251 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54061 -0.00001 -0.00002 0.00001 0.00000 2.54061 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.79791 0.00000 0.00005 -0.00007 -0.00003 2.79789 R16 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 R17 2.54055 -0.00001 -0.00002 0.00002 0.00000 2.54056 R18 2.06159 0.00000 0.00000 0.00001 0.00001 2.06160 R19 2.77811 0.00000 0.00001 -0.00001 -0.00001 2.77811 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.66048 0.00000 0.00000 0.00001 0.00001 2.66049 R22 2.65746 0.00000 0.00000 0.00000 -0.00001 2.65745 R23 2.62976 0.00000 0.00000 -0.00001 -0.00001 2.62975 R24 2.05272 0.00000 0.00000 0.00000 0.00000 2.05271 R25 2.64237 0.00000 0.00000 0.00001 0.00001 2.64238 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A2 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A3 2.09755 0.00000 0.00000 -0.00001 0.00000 2.09755 A4 2.11702 0.00000 0.00000 0.00000 0.00000 2.11701 A5 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A6 2.07719 0.00000 0.00000 0.00000 0.00000 2.07720 A7 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 A8 2.07255 -0.00001 0.00000 0.00001 0.00000 2.07256 A9 2.15360 0.00001 0.00000 -0.00001 -0.00001 2.15359 A10 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A11 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A12 2.08129 -0.00001 0.00000 0.00000 0.00000 2.08129 A13 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A14 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A15 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A16 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A17 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A18 2.09852 0.00000 0.00000 0.00001 0.00001 2.09853 A19 2.22371 0.00001 0.00000 0.00000 0.00000 2.22370 A20 2.00310 -0.00001 0.00000 0.00002 0.00002 2.00312 A21 2.05636 -0.00001 0.00000 -0.00002 -0.00002 2.05634 A22 2.15913 0.00005 -0.00005 0.00000 -0.00004 2.15909 A23 2.08556 0.00018 0.00002 -0.00004 -0.00002 2.08554 A24 2.03496 -0.00005 0.00002 0.00001 0.00003 2.03499 A25 2.15971 0.00004 -0.00004 -0.00002 -0.00006 2.15965 A26 2.03479 -0.00004 0.00002 0.00006 0.00007 2.03487 A27 2.08510 0.00017 0.00002 -0.00005 -0.00003 2.08506 A28 2.22290 0.00000 0.00000 0.00004 0.00003 2.22293 A29 2.05698 0.00000 0.00000 -0.00002 -0.00002 2.05696 A30 2.00328 0.00000 0.00000 -0.00001 -0.00001 2.00327 A31 2.15336 0.00001 0.00000 0.00005 0.00004 2.15340 A32 2.07294 -0.00001 0.00000 -0.00003 -0.00003 2.07291 A33 2.05689 0.00000 0.00000 -0.00001 -0.00001 2.05688 A34 2.11034 0.00000 0.00000 0.00001 0.00001 2.11035 A35 2.09183 0.00000 0.00000 0.00002 0.00002 2.09184 A36 2.08096 0.00000 0.00000 -0.00003 -0.00003 2.08093 A37 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A38 2.08678 0.00000 0.00000 0.00001 0.00001 2.08679 A39 2.09404 0.00000 0.00000 -0.00001 -0.00001 2.09403 A40 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A41 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09869 A42 2.10045 0.00000 0.00000 0.00002 0.00001 2.10047 A43 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A44 2.09761 0.00000 0.00000 0.00001 0.00000 2.09762 A45 2.08988 0.00000 0.00000 -0.00001 -0.00001 2.08987 A46 2.11705 0.00000 0.00000 0.00001 0.00001 2.11705 A47 2.07729 0.00000 0.00000 -0.00001 -0.00001 2.07728 A48 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 D1 -0.00337 0.00000 0.00000 -0.00005 -0.00005 -0.00342 D2 -3.13991 0.00000 0.00000 -0.00001 -0.00001 -3.13991 D3 3.13945 0.00000 0.00000 -0.00005 -0.00005 3.13940 D4 0.00292 0.00000 0.00000 -0.00001 -0.00001 0.00291 D5 -0.00235 0.00000 0.00000 -0.00008 -0.00008 -0.00244 D6 -3.13927 0.00000 0.00000 0.00004 0.00004 -3.13923 D7 3.13801 0.00000 0.00000 -0.00008 -0.00008 3.13792 D8 0.00109 0.00000 0.00000 0.00004 0.00004 0.00113 D9 0.00861 0.00000 0.00001 0.00019 0.00020 0.00881 D10 -3.13161 0.00000 0.00001 0.00010 0.00011 -3.13150 D11 -3.13801 0.00000 0.00000 0.00015 0.00015 -3.13785 D12 0.00496 0.00000 0.00000 0.00006 0.00007 0.00502 D13 -0.00835 0.00000 -0.00001 -0.00021 -0.00022 -0.00856 D14 3.12248 0.00000 -0.00001 -0.00040 -0.00042 3.12207 D15 3.13181 0.00000 -0.00001 -0.00012 -0.00013 3.13168 D16 -0.02055 0.00000 -0.00002 -0.00031 -0.00032 -0.02087 D17 3.01012 0.00000 -0.00009 -0.00256 -0.00265 3.00747 D18 -0.12505 0.00000 -0.00008 -0.00236 -0.00244 -0.12750 D19 -0.13002 0.00000 -0.00009 -0.00266 -0.00275 -0.13277 D20 3.01799 0.00000 -0.00008 -0.00246 -0.00254 3.01545 D21 0.00289 0.00000 0.00000 0.00009 0.00009 0.00298 D22 3.13935 0.00000 0.00000 -0.00002 -0.00002 3.13933 D23 -3.12800 0.00000 0.00001 0.00028 0.00029 -3.12772 D24 0.00846 0.00000 0.00001 0.00017 0.00018 0.00864 D25 0.00259 0.00000 0.00000 0.00006 0.00006 0.00265 D26 3.13951 0.00000 0.00000 -0.00006 -0.00006 3.13945 D27 -3.13385 0.00000 0.00000 0.00017 0.00017 -3.13368 D28 0.00306 0.00000 0.00000 0.00005 0.00005 0.00311 D29 -3.09939 -0.00115 -0.00004 0.00020 0.00016 -3.09923 D30 -0.05119 0.00115 -0.00003 -0.00018 -0.00020 -0.05140 D31 0.03561 -0.00115 -0.00005 -0.00001 -0.00005 0.03556 D32 3.08381 0.00115 -0.00004 -0.00038 -0.00042 3.08339 D33 1.88495 0.00457 0.00000 0.00000 0.00000 1.88496 D34 -1.16504 0.00232 -0.00002 0.00026 0.00024 -1.16480 D35 -1.16574 0.00232 -0.00001 0.00037 0.00036 -1.16538 D36 2.06746 0.00006 -0.00003 0.00063 0.00060 2.06806 D37 -3.09988 -0.00115 -0.00003 0.00022 0.00018 -3.09970 D38 0.03386 -0.00115 -0.00002 0.00028 0.00026 0.03411 D39 -0.05238 0.00115 -0.00002 -0.00004 -0.00006 -0.05244 D40 3.08136 0.00115 -0.00001 0.00002 0.00002 3.08137 D41 -0.14942 0.00000 0.00011 0.00028 0.00039 -0.14903 D42 2.99181 0.00000 0.00010 0.00025 0.00035 2.99216 D43 2.99982 0.00000 0.00010 0.00022 0.00032 3.00014 D44 -0.14213 0.00000 0.00009 0.00019 0.00028 -0.14186 D45 3.13194 0.00000 -0.00001 -0.00003 -0.00003 3.13191 D46 -0.02177 0.00000 0.00001 0.00000 0.00000 -0.02177 D47 -0.00929 0.00000 0.00000 0.00001 0.00001 -0.00928 D48 3.12018 0.00000 0.00002 0.00003 0.00005 3.12023 D49 -3.13149 0.00000 0.00000 0.00005 0.00005 -3.13144 D50 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D51 0.00977 0.00000 -0.00001 0.00001 0.00000 0.00977 D52 -3.13672 0.00000 -0.00001 -0.00004 -0.00004 -3.13677 D53 0.00311 0.00000 0.00000 -0.00002 -0.00002 0.00309 D54 3.13911 0.00000 0.00001 0.00003 0.00004 3.13914 D55 -3.12643 0.00000 -0.00001 -0.00005 -0.00006 -3.12649 D56 0.00956 0.00000 -0.00001 0.00001 0.00000 0.00956 D57 0.00290 0.00000 0.00000 0.00002 0.00002 0.00292 D58 3.13937 0.00000 0.00000 0.00002 0.00002 3.13939 D59 -3.13307 0.00000 -0.00001 -0.00003 -0.00004 -3.13311 D60 0.00340 0.00000 -0.00001 -0.00004 -0.00004 0.00336 D61 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D62 3.13742 0.00000 0.00000 0.00004 0.00004 3.13746 D63 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13893 D64 0.00096 0.00000 0.00000 0.00004 0.00004 0.00100 D65 -0.00402 0.00000 0.00001 -0.00002 -0.00001 -0.00403 D66 -3.14068 0.00000 0.00001 0.00003 0.00004 -3.14064 D67 3.13928 0.00000 0.00000 -0.00005 -0.00005 3.13923 D68 0.00262 0.00000 0.00000 0.00000 0.00000 0.00261 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005708 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-3.122983D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383189 0.889795 -0.132126 2 6 0 0.459955 1.098012 1.244064 3 6 0 1.299801 0.314718 2.055660 4 6 0 2.072561 -0.683638 1.432458 5 6 0 1.997163 -0.892500 0.058729 6 6 0 1.151164 -0.108538 -0.731899 7 1 0 1.096489 -0.273288 -1.804549 8 1 0 2.605106 -1.667984 -0.400170 9 1 0 2.745904 -1.295219 2.026098 10 6 0 1.327545 0.574087 3.502422 11 6 0 1.947037 -0.150572 4.450365 12 6 0 1.878204 0.158265 5.896738 13 6 0 1.184577 -0.575129 6.784679 14 6 0 1.021806 -0.315807 8.222553 15 6 0 1.735208 0.680617 8.915587 16 6 0 1.532196 0.889685 10.276336 17 6 0 0.614279 0.107790 10.984341 18 6 0 -0.096262 -0.888998 10.315118 19 6 0 0.108545 -1.097616 8.952144 20 1 0 -0.449556 -1.875980 8.436534 21 1 0 -0.810059 -1.506723 10.853857 22 1 0 0.459941 0.272595 12.047217 23 1 0 2.096640 1.663635 10.790127 24 1 0 2.463436 1.290074 8.388155 25 1 0 0.670019 -1.464625 6.419535 26 1 0 2.355901 1.083663 6.221725 27 1 0 2.465951 -1.068639 4.171139 28 1 0 0.770660 1.456567 3.819169 29 1 0 -0.142754 1.877097 1.705514 30 1 0 -0.275967 1.508658 -0.735321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393968 0.000000 3 C 2.440757 1.406263 0.000000 4 C 2.788833 2.410450 1.407926 0.000000 5 C 2.412035 2.780318 2.435451 1.391559 0.000000 6 C 1.395057 2.416189 2.823424 2.421601 1.398357 7 H 2.158370 3.402894 3.910026 3.405777 2.160196 8 H 3.398676 3.867288 3.415558 2.147339 1.086995 9 H 3.874873 3.400691 2.164253 1.086201 2.143207 10 C 3.768477 2.475356 1.470089 2.534102 3.802405 11 C 4.952495 3.748432 2.523890 3.067194 4.454148 12 C 6.254391 4.953981 3.887533 4.547128 5.933010 13 C 7.115505 5.832914 4.813391 5.426469 6.782288 14 C 8.465340 7.142399 6.205273 6.880754 8.242082 15 C 9.150564 7.787987 6.883463 7.613949 8.999291 16 C 10.471691 9.098079 8.244035 8.998973 10.382286 17 C 11.146334 9.791697 8.957349 9.694917 11.058116 18 C 10.608435 9.302774 8.462658 9.145907 10.467853 19 C 9.303182 8.022391 7.139697 7.782957 9.094052 20 H 9.042395 7.836036 6.969574 7.539219 8.783010 21 H 11.307473 10.037215 9.229162 9.886846 11.171058 22 H 12.195213 10.834640 10.026882 10.779056 12.142666 23 H 11.082885 9.701854 8.873863 9.647603 11.032072 24 H 8.779683 7.422186 6.511978 7.240859 8.623246 25 H 6.967771 5.778991 4.754587 5.239084 6.522920 26 H 6.655870 5.326530 4.366088 5.112800 6.482008 27 H 5.166377 4.157663 2.783673 2.793448 4.142788 28 H 4.010498 2.618447 2.166512 3.460031 4.600363 29 H 2.151349 1.087735 2.155132 3.396991 3.868051 30 H 1.086887 2.151320 3.420250 3.875695 3.400470 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157745 2.488651 0.000000 9 H 3.399699 4.294039 2.458771 0.000000 10 C 4.292618 5.379162 4.678597 2.772288 0.000000 11 C 5.243190 6.313671 5.124772 2.797406 1.344432 12 C 6.673725 7.752880 6.596562 4.224615 2.491763 13 C 7.531120 8.594982 7.405018 5.059681 3.480567 14 C 8.957785 10.027471 8.870546 6.505983 4.813006 15 C 9.697312 10.781429 9.646553 7.238128 5.429539 16 C 11.059968 12.144552 11.030893 8.620518 6.784349 17 C 11.730530 12.803650 11.692898 9.314632 7.530291 18 C 11.144585 12.193773 11.077979 8.772160 7.112009 19 C 9.790098 10.833374 9.696593 7.413827 5.829238 20 H 9.473453 10.480394 9.352088 7.186232 5.788469 21 H 11.833472 12.860464 11.761908 9.519398 7.933644 22 H 12.803471 13.877126 12.779086 10.397428 8.594019 23 H 11.695794 12.781934 11.686786 9.272786 7.408729 24 H 9.319526 10.402109 9.273879 6.873085 5.066880 25 H 7.294757 8.320861 7.091847 4.862128 3.619148 26 H 7.157208 8.237021 7.175177 4.838850 2.951575 27 H 5.166259 6.181978 4.612531 2.175066 2.107534 28 H 4.827687 5.892773 5.561550 3.832627 1.090515 29 H 3.399700 4.298887 4.955022 4.302408 2.662423 30 H 2.156859 2.490425 4.301623 4.961741 4.626353 11 12 13 14 15 11 C 0.000000 12 C 1.480579 0.000000 13 C 2.492111 1.344405 0.000000 14 C 3.887513 2.523406 1.470110 0.000000 15 C 4.546862 3.067042 2.533941 1.407870 0.000000 16 C 5.932636 4.453715 3.802392 2.435515 1.391604 17 C 6.673517 5.242495 4.292875 2.823647 2.421643 18 C 6.254253 4.951501 3.768695 2.440790 2.788667 19 C 4.954085 3.747590 2.475629 1.406263 2.410287 20 H 4.960870 4.000897 2.662936 2.155188 3.396892 21 H 7.102495 5.879793 4.626516 3.420200 3.875530 22 H 7.752592 6.312918 5.379409 3.910239 3.405862 23 H 6.595931 5.124364 4.678411 3.415537 2.147291 24 H 4.224727 2.798329 2.772291 2.164388 1.086250 25 H 2.689822 2.089688 1.090552 2.166659 3.459330 26 H 2.197322 1.090951 2.107251 2.782380 2.793671 27 H 1.090911 2.197370 2.952299 4.366494 5.109175 28 H 2.089299 2.688594 3.618476 4.753333 5.244609 29 H 4.001609 4.960344 5.794233 6.974011 7.546089 30 H 5.880998 7.102691 7.938877 9.233439 9.892952 16 17 18 19 20 16 C 0.000000 17 C 1.398285 0.000000 18 C 2.411865 1.395104 0.000000 19 C 2.780222 2.416318 1.393975 0.000000 20 H 3.867960 3.399766 2.151286 1.087741 0.000000 21 H 3.400362 2.156947 1.086890 2.151212 2.471794 22 H 2.160220 1.086594 2.158432 3.403004 4.298906 23 H 1.087003 2.157722 3.398586 3.867197 4.954936 24 H 2.143070 3.399612 3.874739 3.400685 4.302530 25 H 4.600112 4.828358 4.011745 2.619934 2.343276 26 H 4.141978 5.164115 5.163367 4.154970 4.640630 27 H 6.479226 7.157681 6.659256 5.330686 5.229299 28 H 6.526584 7.292691 6.960645 5.771454 5.823646 29 H 8.788597 9.476295 9.043159 7.837456 7.712739 30 H 11.176278 11.836615 11.308990 10.039297 9.777977 21 22 23 24 25 21 H 0.000000 22 H 2.490579 0.000000 23 H 4.301643 2.488785 0.000000 24 H 4.961606 4.293949 2.458365 0.000000 25 H 4.674999 5.893460 5.560874 3.831471 0.000000 26 H 6.179809 6.179713 4.612361 2.178895 3.061878 27 H 7.455393 8.237451 7.170266 4.831849 2.904731 28 H 7.795293 8.318601 7.098968 4.875330 3.912211 29 H 9.776897 10.482771 9.358987 7.196840 5.835212 30 H 11.986944 12.863231 11.768145 9.528374 7.805592 26 27 28 29 30 26 H 0.000000 27 H 2.974798 0.000000 28 H 2.902468 3.061791 0.000000 29 H 5.221971 4.643491 2.340664 0.000000 30 H 7.450359 6.183358 4.673491 2.472078 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3255327 0.1448195 0.1442828 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0564201279 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000176 -0.000138 -0.000030 Rot= 1.000000 0.000003 0.000007 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102288599 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000526 0.000000748 -0.000003599 2 6 0.000002520 0.000002095 0.000005752 3 6 -0.000001108 0.000003779 -0.000005606 4 6 -0.000001224 -0.000002218 0.000000253 5 6 -0.000001032 0.000000720 0.000000195 6 6 -0.000004767 0.000005489 0.000000142 7 1 -0.000002091 0.000002559 0.000000059 8 1 -0.000003788 0.000000715 -0.000001189 9 1 -0.000003138 -0.000000828 0.000000786 10 6 0.003553305 0.002548686 -0.000368563 11 6 -0.003559206 -0.005096078 0.000911023 12 6 -0.003534709 0.005046972 -0.001240899 13 6 0.003542187 -0.002498783 0.000698948 14 6 0.000001061 -0.000001575 0.000001120 15 6 0.000001351 -0.000003711 -0.000000039 16 6 0.000003634 -0.000001348 -0.000000489 17 6 0.000001376 -0.000002943 0.000000600 18 6 0.000000425 -0.000000180 0.000000221 19 6 -0.000000553 -0.000000088 -0.000001121 20 1 -0.000001071 0.000000452 -0.000000378 21 1 -0.000000128 0.000000079 0.000000295 22 1 0.000002637 -0.000002170 0.000000456 23 1 0.000003043 -0.000003659 0.000000673 24 1 0.000002737 -0.000002739 -0.000000588 25 1 -0.000002031 -0.000000832 0.000000251 26 1 0.000000952 -0.000002918 0.000002084 27 1 -0.000001963 -0.000000747 -0.000002598 28 1 0.000000882 0.000000934 0.000000112 29 1 0.000000378 0.000002808 0.000000324 30 1 -0.000000203 0.000004781 0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005096078 RMS 0.001142664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004579579 RMS 0.000537592 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-08 DEPred=-3.12D-08 R= 8.29D-01 Trust test= 8.29D-01 RLast= 5.39D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00113 0.00158 0.00710 0.01794 0.01883 Eigenvalues --- 0.02008 0.02033 0.02057 0.02065 0.02104 Eigenvalues --- 0.02116 0.02128 0.02140 0.02161 0.02183 Eigenvalues --- 0.02189 0.02297 0.02330 0.02384 0.02483 Eigenvalues --- 0.02575 0.02627 0.02716 0.02807 0.02878 Eigenvalues --- 0.02970 0.12852 0.12992 0.13573 0.14248 Eigenvalues --- 0.14663 0.15293 0.15534 0.15659 0.15957 Eigenvalues --- 0.15988 0.15996 0.16007 0.16037 0.16108 Eigenvalues --- 0.16442 0.19631 0.21006 0.21672 0.21970 Eigenvalues --- 0.22096 0.22307 0.22476 0.23207 0.23565 Eigenvalues --- 0.25017 0.26298 0.33605 0.34519 0.34851 Eigenvalues --- 0.35025 0.35062 0.35087 0.35108 0.35155 Eigenvalues --- 0.35174 0.35188 0.35207 0.35214 0.35268 Eigenvalues --- 0.35327 0.35405 0.35996 0.37867 0.38915 Eigenvalues --- 0.40521 0.41715 0.42316 0.42348 0.44311 Eigenvalues --- 0.44867 0.45398 0.45766 0.46948 0.47095 Eigenvalues --- 0.47975 0.56768 0.599441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.34330448D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73078 0.25675 0.01247 Iteration 1 RMS(Cart)= 0.00047908 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00000 0.00000 0.00001 0.00001 2.63423 R2 2.63628 0.00000 0.00000 -0.00001 -0.00001 2.63627 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65745 0.00000 0.00000 -0.00001 -0.00001 2.65744 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66059 0.00000 0.00000 0.00001 0.00001 2.66060 R7 2.77807 0.00000 0.00000 0.00000 0.00001 2.77808 R8 2.62967 0.00000 0.00000 0.00000 0.00000 2.62966 R9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R10 2.64251 0.00000 0.00000 0.00001 0.00001 2.64252 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54061 0.00000 0.00000 0.00000 0.00000 2.54060 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.79789 0.00000 0.00002 0.00000 0.00002 2.79790 R16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R17 2.54056 0.00000 0.00000 0.00000 0.00000 2.54055 R18 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R19 2.77811 0.00000 0.00000 0.00000 0.00000 2.77811 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.66049 0.00000 0.00000 0.00000 0.00000 2.66049 R22 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R23 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R24 2.05271 0.00000 0.00000 0.00000 0.00000 2.05272 R25 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A2 2.09007 0.00000 0.00000 -0.00001 -0.00001 2.09006 A3 2.09755 0.00000 0.00000 0.00001 0.00001 2.09755 A4 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A5 2.08897 0.00000 0.00000 -0.00001 -0.00001 2.08896 A6 2.07720 0.00000 0.00000 0.00001 0.00001 2.07720 A7 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 A8 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A9 2.15359 -0.00001 0.00000 0.00000 0.00000 2.15359 A10 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A11 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A12 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A13 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A14 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A15 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A16 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A17 2.10042 0.00000 0.00000 0.00000 0.00001 2.10043 A18 2.09853 0.00000 0.00000 0.00000 -0.00001 2.09852 A19 2.22370 -0.00001 0.00000 -0.00001 -0.00001 2.22370 A20 2.00312 0.00000 -0.00001 0.00000 0.00000 2.00312 A21 2.05634 0.00000 0.00001 0.00001 0.00001 2.05635 A22 2.15909 0.00006 0.00000 0.00000 0.00000 2.15910 A23 2.08554 0.00017 0.00001 -0.00001 0.00000 2.08555 A24 2.03499 -0.00005 0.00000 0.00000 0.00000 2.03499 A25 2.15965 0.00005 0.00001 -0.00002 -0.00002 2.15964 A26 2.03487 -0.00005 -0.00001 0.00004 0.00002 2.03489 A27 2.08506 0.00018 0.00001 -0.00002 0.00000 2.08506 A28 2.22293 0.00000 -0.00001 0.00000 -0.00001 2.22293 A29 2.05696 0.00000 0.00001 0.00000 0.00001 2.05697 A30 2.00327 0.00000 0.00000 -0.00001 0.00000 2.00327 A31 2.15340 0.00000 -0.00001 0.00000 -0.00001 2.15339 A32 2.07291 0.00000 0.00001 0.00000 0.00000 2.07291 A33 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A34 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A35 2.09184 0.00000 -0.00001 0.00000 0.00000 2.09184 A36 2.08093 0.00000 0.00001 0.00000 0.00000 2.08094 A37 2.10235 0.00000 0.00000 0.00000 0.00000 2.10234 A38 2.08679 0.00000 0.00000 0.00001 0.00001 2.08680 A39 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A40 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A41 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A42 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A43 2.09569 0.00000 0.00000 0.00000 0.00000 2.09570 A44 2.09762 0.00000 0.00000 0.00000 0.00000 2.09761 A45 2.08987 0.00000 0.00000 0.00000 0.00000 2.08988 A46 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A47 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 A48 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 D1 -0.00342 0.00000 0.00001 0.00001 0.00002 -0.00340 D2 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D3 3.13940 0.00000 0.00001 0.00000 0.00001 3.13941 D4 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D5 -0.00244 0.00000 0.00002 0.00000 0.00002 -0.00242 D6 -3.13923 0.00000 -0.00001 0.00000 -0.00001 -3.13924 D7 3.13792 0.00000 0.00002 0.00001 0.00003 3.13795 D8 0.00113 0.00000 -0.00001 0.00001 0.00000 0.00113 D9 0.00881 0.00000 -0.00005 -0.00001 -0.00007 0.00874 D10 -3.13150 0.00000 -0.00003 -0.00001 -0.00003 -3.13154 D11 -3.13785 0.00000 -0.00004 -0.00001 -0.00006 -3.13791 D12 0.00502 0.00000 -0.00002 -0.00001 -0.00002 0.00500 D13 -0.00856 0.00000 0.00006 0.00001 0.00007 -0.00849 D14 3.12207 0.00000 0.00011 0.00002 0.00013 3.12220 D15 3.13168 0.00000 0.00003 0.00001 0.00004 3.13172 D16 -0.02087 0.00000 0.00008 0.00001 0.00009 -0.02078 D17 3.00747 0.00000 0.00069 0.00011 0.00080 3.00826 D18 -0.12750 0.00000 0.00064 0.00008 0.00072 -0.12678 D19 -0.13277 0.00000 0.00072 0.00012 0.00083 -0.13194 D20 3.01545 0.00000 0.00066 0.00009 0.00075 3.01621 D21 0.00298 0.00000 -0.00002 -0.00001 -0.00003 0.00294 D22 3.13933 0.00000 0.00000 0.00000 0.00000 3.13934 D23 -3.12772 0.00000 -0.00008 -0.00001 -0.00009 -3.12781 D24 0.00864 0.00000 -0.00005 -0.00001 -0.00005 0.00858 D25 0.00265 0.00000 -0.00002 0.00000 -0.00001 0.00264 D26 3.13945 0.00000 0.00002 0.00000 0.00002 3.13947 D27 -3.13368 0.00000 -0.00005 0.00000 -0.00005 -3.13373 D28 0.00311 0.00000 -0.00001 0.00000 -0.00002 0.00310 D29 -3.09923 -0.00116 -0.00005 0.00005 0.00000 -3.09923 D30 -0.05140 0.00116 0.00005 -0.00002 0.00003 -0.05137 D31 0.03556 -0.00115 0.00000 0.00007 0.00008 0.03564 D32 3.08339 0.00116 0.00010 0.00001 0.00011 3.08350 D33 1.88496 0.00458 0.00000 0.00000 0.00000 1.88496 D34 -1.16480 0.00232 -0.00007 0.00004 -0.00003 -1.16483 D35 -1.16538 0.00232 -0.00010 0.00007 -0.00003 -1.16541 D36 2.06806 0.00006 -0.00017 0.00011 -0.00006 2.06799 D37 -3.09970 -0.00116 -0.00006 0.00002 -0.00004 -3.09974 D38 0.03411 -0.00116 -0.00008 0.00004 -0.00003 0.03408 D39 -0.05244 0.00116 0.00001 -0.00002 -0.00001 -0.05245 D40 3.08137 0.00116 -0.00001 0.00001 0.00000 3.08137 D41 -0.14903 0.00000 -0.00008 0.00004 -0.00004 -0.14906 D42 2.99216 0.00000 -0.00007 0.00003 -0.00004 2.99212 D43 3.00014 0.00000 -0.00006 0.00001 -0.00005 3.00010 D44 -0.14186 0.00000 -0.00005 0.00000 -0.00005 -0.14190 D45 3.13191 0.00000 0.00001 -0.00001 0.00000 3.13191 D46 -0.02177 0.00000 0.00000 0.00000 0.00000 -0.02176 D47 -0.00928 0.00000 0.00000 0.00000 0.00000 -0.00928 D48 3.12023 0.00000 -0.00001 0.00001 0.00001 3.12023 D49 -3.13144 0.00000 -0.00001 0.00001 0.00000 -3.13144 D50 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D51 0.00977 0.00000 0.00000 0.00000 -0.00001 0.00976 D52 -3.13677 0.00000 0.00001 -0.00001 0.00000 -3.13677 D53 0.00309 0.00000 0.00001 0.00000 0.00001 0.00310 D54 3.13914 0.00000 -0.00001 0.00002 0.00001 3.13915 D55 -3.12649 0.00000 0.00001 -0.00001 0.00000 -3.12649 D56 0.00956 0.00000 0.00000 0.00000 0.00000 0.00957 D57 0.00292 0.00000 -0.00001 0.00000 -0.00001 0.00291 D58 3.13939 0.00000 0.00000 0.00000 -0.00001 3.13938 D59 -3.13311 0.00000 0.00001 -0.00002 -0.00001 -3.13312 D60 0.00336 0.00000 0.00001 -0.00002 -0.00001 0.00335 D61 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D62 3.13746 0.00000 -0.00001 0.00001 0.00000 3.13747 D63 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13892 D64 0.00100 0.00000 -0.00001 0.00001 0.00000 0.00100 D65 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D66 -3.14064 0.00000 -0.00001 0.00001 0.00000 -3.14064 D67 3.13923 0.00000 0.00001 -0.00001 0.00000 3.13923 D68 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001850 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-7.674654D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383646 0.890119 -0.132306 2 6 0 0.460275 1.098336 1.243897 3 6 0 1.299649 0.314707 2.055648 4 6 0 2.072030 -0.684050 1.432608 5 6 0 1.996776 -0.892905 0.058874 6 6 0 1.151276 -0.108569 -0.731923 7 1 0 1.096704 -0.273333 -1.804576 8 1 0 2.604415 -1.668702 -0.399900 9 1 0 2.744925 -1.295986 2.026391 10 6 0 1.327299 0.574126 3.502408 11 6 0 1.947034 -0.150298 4.450368 12 6 0 1.878100 0.158550 5.896742 13 6 0 1.184717 -0.575069 6.784685 14 6 0 1.021894 -0.315808 8.222565 15 6 0 1.735035 0.680808 8.915588 16 6 0 1.531993 0.889815 10.276342 17 6 0 0.614308 0.107660 10.984360 18 6 0 -0.095975 -0.889319 10.315145 19 6 0 0.108859 -1.097871 8.952164 20 1 0 -0.449036 -1.876385 8.436557 21 1 0 -0.809590 -1.507241 10.853898 22 1 0 0.459949 0.272411 12.047242 23 1 0 2.096227 1.663922 10.790128 24 1 0 2.463083 1.290467 8.388138 25 1 0 0.670435 -1.464729 6.419549 26 1 0 2.355507 1.084096 6.221732 27 1 0 2.466282 -1.068181 4.171162 28 1 0 0.770175 1.456470 3.819113 29 1 0 -0.142176 1.877696 1.705219 30 1 0 -0.275139 1.509262 -0.735618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393973 0.000000 3 C 2.440759 1.406259 0.000000 4 C 2.788835 2.410449 1.407929 0.000000 5 C 2.412035 2.780316 2.435451 1.391557 0.000000 6 C 1.395053 2.416188 2.823425 2.421603 1.398361 7 H 2.158370 3.402897 3.910027 3.405776 2.160195 8 H 3.398674 3.867286 3.415558 2.147338 1.086995 9 H 3.874876 3.400691 2.164257 1.086200 2.143204 10 C 3.768485 2.475358 1.470094 2.534108 3.802409 11 C 4.952530 3.748466 2.523890 3.067147 4.454117 12 C 6.254438 4.954028 3.887543 4.547095 5.932988 13 C 7.115705 5.833132 4.813387 5.426226 6.782109 14 C 8.465547 7.142620 6.205284 6.880544 8.241923 15 C 9.150652 7.788079 6.883485 7.613894 8.999248 16 C 10.471803 9.098194 8.244061 8.998907 10.382234 17 C 11.146555 9.791924 8.957368 9.694726 11.057965 18 C 10.608754 9.303103 8.462667 9.145591 10.467603 19 C 9.303505 8.022730 7.139698 7.782609 9.093781 20 H 9.042805 7.836464 6.969561 7.538749 8.782643 21 H 11.307865 10.037614 9.229170 9.886459 11.170750 22 H 12.195440 10.834870 10.026905 10.778871 12.142519 23 H 11.082926 9.701894 8.873897 9.647628 11.032092 24 H 8.779653 7.422152 6.511998 7.240928 8.623294 25 H 6.968095 5.779346 4.754569 5.238655 6.522603 26 H 6.655798 5.326438 4.366125 5.112964 6.482132 27 H 5.166444 4.157732 2.783668 2.793325 4.142713 28 H 4.010470 2.618404 2.166513 3.460066 4.600383 29 H 2.151348 1.087735 2.155133 3.396994 3.868049 30 H 1.086887 2.151320 3.420247 3.875697 3.400474 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157747 2.488647 0.000000 9 H 3.399702 4.294037 2.458769 0.000000 10 C 4.292623 5.379167 4.678601 2.772293 0.000000 11 C 5.243197 6.313678 5.124724 2.797302 1.344429 12 C 6.673741 7.752896 6.596520 4.224533 2.491770 13 C 7.531144 8.595010 7.404717 5.059183 3.480563 14 C 8.957820 10.027510 8.870264 6.505548 4.813017 15 C 9.697337 10.781455 9.646467 7.237999 5.429562 16 C 11.060001 12.144587 11.030786 8.620362 6.784375 17 C 11.730574 12.803700 11.692619 9.314234 7.530308 18 C 11.144636 12.193833 11.077532 8.771518 7.112015 19 C 9.790143 10.833428 9.696120 7.413126 5.829238 20 H 9.473500 10.480454 9.351453 7.185297 5.788454 21 H 11.833534 12.860539 11.761355 9.518618 7.933649 22 H 12.803520 13.877181 12.778810 10.397040 8.594039 23 H 11.695824 12.781962 11.686802 9.272807 7.408762 24 H 9.319531 10.402110 9.273956 6.873209 5.066903 25 H 7.294788 8.320899 7.091316 4.861257 3.619131 26 H 7.157229 8.237039 7.175364 4.839145 2.951610 27 H 5.166269 6.181988 4.612408 2.174760 2.107531 28 H 4.827682 5.892769 5.561584 3.832690 1.090514 29 H 3.399695 4.298885 4.955020 4.302413 2.662431 30 H 2.156861 2.490435 4.301627 4.961743 4.626355 11 12 13 14 15 11 C 0.000000 12 C 1.480587 0.000000 13 C 2.492106 1.344403 0.000000 14 C 3.887511 2.523402 1.470111 0.000000 15 C 4.546853 3.067026 2.533934 1.407869 0.000000 16 C 5.932628 4.453699 3.802388 2.435514 1.391605 17 C 6.673511 5.242482 4.292872 2.823643 2.421641 18 C 6.254250 4.951493 3.768696 2.440786 2.788666 19 C 4.954084 3.747588 2.475633 1.406262 2.410288 20 H 4.960870 4.000899 2.662941 2.155187 3.396892 21 H 7.102497 5.879791 4.626521 3.420199 3.875529 22 H 7.752586 6.312905 5.379406 3.910235 3.405861 23 H 6.595923 5.124348 4.678408 3.415538 2.147294 24 H 4.224707 2.798302 2.772275 2.164384 1.086251 25 H 2.689815 2.089693 1.090553 2.166659 3.459322 26 H 2.197341 1.090949 2.107248 2.782371 2.793651 27 H 1.090909 2.197374 2.952299 4.366484 5.109135 28 H 2.089303 2.688612 3.618510 4.753390 5.244679 29 H 4.001675 4.960427 5.794625 6.974404 7.546249 30 H 5.881042 7.102751 7.939180 9.233754 9.893074 16 17 18 19 20 16 C 0.000000 17 C 1.398285 0.000000 18 C 2.411867 1.395104 0.000000 19 C 2.780226 2.416320 1.393975 0.000000 20 H 3.867965 3.399769 2.151289 1.087741 0.000000 21 H 3.400362 2.156945 1.086890 2.151215 2.471801 22 H 2.160220 1.086595 2.158432 3.403005 4.298910 23 H 1.087003 2.157721 3.398587 3.867201 4.954940 24 H 2.143074 3.399613 3.874738 3.400685 4.302527 25 H 4.600111 4.828359 4.011751 2.619941 2.343288 26 H 4.141955 5.164090 5.163348 4.154957 4.640621 27 H 6.479188 7.157658 6.659255 5.330695 5.229328 28 H 6.526659 7.292759 6.960701 5.771500 5.823675 29 H 8.788794 9.476695 9.043745 7.838063 7.713508 30 H 11.176436 11.836954 11.309494 10.039807 9.778633 21 22 23 24 25 21 H 0.000000 22 H 2.490575 0.000000 23 H 4.301641 2.488783 0.000000 24 H 4.961606 4.293951 2.458374 0.000000 25 H 4.675012 5.893461 5.560872 3.831453 0.000000 26 H 6.179792 6.179688 4.612338 2.178871 3.061880 27 H 7.455405 8.237426 7.170218 4.831782 2.904747 28 H 7.795347 8.318674 7.099048 4.875396 3.912239 29 H 9.777605 10.483173 9.359044 7.196778 5.835841 30 H 11.987569 12.863579 11.768182 9.528309 7.806097 26 27 28 29 30 26 H 0.000000 27 H 2.974795 0.000000 28 H 2.902502 3.061794 0.000000 29 H 5.221791 4.643610 2.340590 0.000000 30 H 7.450221 6.183453 4.673441 2.472066 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3256092 0.1448215 0.1442794 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0563627748 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000047 0.000034 0.000009 Rot= 1.000000 -0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102288607 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000231 0.000002449 -0.000000628 2 6 0.000000817 0.000002271 0.000002414 3 6 -0.000001149 0.000001670 -0.000001263 4 6 -0.000001706 0.000000176 -0.000001123 5 6 -0.000002292 0.000001027 0.000000226 6 6 -0.000002525 0.000003229 -0.000000051 7 1 -0.000002343 0.000002952 -0.000000068 8 1 -0.000003752 0.000000605 -0.000001189 9 1 -0.000002609 -0.000000621 -0.000001134 10 6 0.003553658 0.002548716 -0.000373457 11 6 -0.003558844 -0.005093028 0.000917013 12 6 -0.003536294 0.005041115 -0.001245550 13 6 0.003541854 -0.002498579 0.000700946 14 6 0.000000454 -0.000001191 -0.000000006 15 6 0.000001811 -0.000002056 0.000000875 16 6 0.000003278 -0.000002110 -0.000001058 17 6 0.000001046 -0.000002886 0.000000521 18 6 0.000000496 -0.000000112 0.000000542 19 6 -0.000000092 -0.000000197 -0.000000343 20 1 -0.000001234 0.000000517 -0.000000208 21 1 -0.000000171 -0.000000096 0.000000021 22 1 0.000002486 -0.000002120 0.000000295 23 1 0.000003582 -0.000003647 0.000000574 24 1 0.000002677 -0.000003060 0.000000138 25 1 -0.000001515 0.000000061 -0.000000163 26 1 0.000001445 -0.000002426 0.000000645 27 1 -0.000001511 -0.000001151 -0.000000433 28 1 0.000001383 0.000001126 0.000000325 29 1 0.000001193 0.000003056 0.000000972 30 1 0.000000088 0.000004309 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093028 RMS 0.001142405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004579108 RMS 0.000537535 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.67D-09 DEPred=-7.67D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.58D-03 DXMaxT set to 5.91D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00116 0.00157 0.00743 0.01794 0.01883 Eigenvalues --- 0.02008 0.02031 0.02055 0.02065 0.02104 Eigenvalues --- 0.02115 0.02128 0.02141 0.02161 0.02183 Eigenvalues --- 0.02191 0.02295 0.02332 0.02385 0.02481 Eigenvalues --- 0.02575 0.02625 0.02712 0.02807 0.02870 Eigenvalues --- 0.02962 0.12823 0.12960 0.13554 0.14232 Eigenvalues --- 0.14683 0.15091 0.15513 0.15633 0.15927 Eigenvalues --- 0.15980 0.15996 0.16007 0.16037 0.16122 Eigenvalues --- 0.16445 0.19237 0.20868 0.21680 0.21963 Eigenvalues --- 0.22068 0.22341 0.22463 0.23184 0.23548 Eigenvalues --- 0.24845 0.26258 0.33531 0.34460 0.34849 Eigenvalues --- 0.35018 0.35062 0.35086 0.35108 0.35155 Eigenvalues --- 0.35174 0.35189 0.35208 0.35214 0.35269 Eigenvalues --- 0.35322 0.35405 0.35985 0.37781 0.38916 Eigenvalues --- 0.40432 0.41711 0.42293 0.42347 0.44453 Eigenvalues --- 0.44839 0.45405 0.45747 0.46952 0.47099 Eigenvalues --- 0.47986 0.56749 0.598831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.34251716D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03002 -0.02301 -0.00697 -0.00004 Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R2 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65744 0.00000 0.00000 0.00000 0.00000 2.65744 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.77808 0.00000 0.00000 0.00000 0.00000 2.77808 R8 2.62966 0.00000 0.00000 0.00000 0.00000 2.62966 R9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R10 2.64252 0.00000 0.00000 0.00000 0.00000 2.64252 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.79790 0.00000 0.00000 0.00000 0.00000 2.79790 R16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R17 2.54055 0.00000 0.00000 0.00000 0.00000 2.54055 R18 2.06160 0.00000 0.00000 0.00000 0.00000 2.06159 R19 2.77811 0.00000 0.00000 0.00000 0.00000 2.77811 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.66049 0.00000 0.00000 0.00000 0.00000 2.66049 R22 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R23 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R24 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R25 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A2 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09756 A4 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A5 2.08896 0.00000 0.00000 0.00000 0.00000 2.08895 A6 2.07720 0.00000 0.00000 0.00000 0.00000 2.07721 A7 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 A8 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A9 2.15359 0.00000 0.00000 0.00000 0.00000 2.15359 A10 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A11 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A12 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A13 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A14 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A15 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A16 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A17 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A18 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A19 2.22370 0.00000 0.00000 0.00000 0.00000 2.22370 A20 2.00312 0.00000 0.00000 0.00000 0.00000 2.00311 A21 2.05635 0.00000 0.00000 0.00000 0.00000 2.05636 A22 2.15910 0.00006 0.00000 0.00001 0.00001 2.15910 A23 2.08555 0.00018 0.00000 0.00000 0.00000 2.08555 A24 2.03499 -0.00006 0.00000 -0.00001 -0.00001 2.03498 A25 2.15964 0.00005 0.00000 0.00000 0.00000 2.15963 A26 2.03489 -0.00005 0.00000 0.00000 0.00001 2.03489 A27 2.08506 0.00018 0.00000 0.00000 0.00000 2.08506 A28 2.22293 0.00000 0.00000 0.00000 0.00000 2.22293 A29 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 A30 2.00327 0.00000 0.00000 0.00000 0.00000 2.00326 A31 2.15339 0.00000 0.00000 0.00000 0.00000 2.15340 A32 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A33 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A34 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A35 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A36 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A37 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A38 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A39 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A40 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A41 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A42 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A43 2.09570 0.00000 0.00000 0.00000 0.00000 2.09569 A44 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A45 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A46 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A47 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 A48 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 D1 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D2 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D3 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D4 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D5 -0.00242 0.00000 0.00000 0.00000 0.00000 -0.00242 D6 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D7 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D8 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D9 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D10 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D11 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D12 0.00500 0.00000 0.00000 0.00000 0.00000 0.00500 D13 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D14 3.12220 0.00000 0.00000 0.00000 0.00000 3.12220 D15 3.13172 0.00000 0.00000 0.00000 0.00000 3.13172 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.00826 0.00000 0.00001 -0.00001 -0.00001 3.00826 D18 -0.12678 0.00000 0.00000 -0.00001 -0.00001 -0.12678 D19 -0.13194 0.00000 0.00001 -0.00001 -0.00001 -0.13194 D20 3.01621 0.00000 0.00000 -0.00001 -0.00001 3.01620 D21 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D22 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D23 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D24 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D25 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D26 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D27 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D28 0.00310 0.00000 0.00000 0.00000 0.00000 0.00309 D29 -3.09923 -0.00116 0.00000 -0.00001 0.00000 -3.09924 D30 -0.05137 0.00116 0.00000 0.00000 0.00000 -0.05137 D31 0.03564 -0.00116 0.00000 -0.00001 0.00000 0.03563 D32 3.08350 0.00116 0.00000 0.00000 0.00000 3.08350 D33 1.88496 0.00458 0.00000 0.00000 0.00000 1.88496 D34 -1.16483 0.00232 0.00000 -0.00001 -0.00001 -1.16484 D35 -1.16541 0.00232 0.00000 0.00000 -0.00001 -1.16541 D36 2.06799 0.00006 0.00000 -0.00002 -0.00002 2.06798 D37 -3.09974 -0.00116 0.00000 -0.00001 -0.00001 -3.09974 D38 0.03408 -0.00116 0.00000 -0.00001 -0.00001 0.03408 D39 -0.05245 0.00116 0.00000 0.00001 0.00001 -0.05244 D40 3.08137 0.00116 0.00000 0.00001 0.00001 3.08138 D41 -0.14906 0.00000 0.00000 0.00002 0.00002 -0.14904 D42 2.99212 0.00000 0.00000 0.00002 0.00002 2.99214 D43 3.00010 0.00000 0.00000 0.00002 0.00002 3.00012 D44 -0.14190 0.00000 0.00000 0.00002 0.00002 -0.14188 D45 3.13191 0.00000 0.00000 0.00000 0.00000 3.13191 D46 -0.02176 0.00000 0.00000 0.00000 0.00000 -0.02176 D47 -0.00928 0.00000 0.00000 0.00000 0.00000 -0.00928 D48 3.12023 0.00000 0.00000 0.00000 0.00000 3.12023 D49 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13145 D50 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D51 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D52 -3.13677 0.00000 0.00000 0.00000 0.00000 -3.13677 D53 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D54 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D55 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12648 D56 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D57 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D58 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D59 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D60 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D61 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00245 D62 3.13747 0.00000 0.00000 0.00000 0.00000 3.13747 D63 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D64 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D65 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D66 -3.14064 0.00000 0.00000 -0.00001 0.00000 -3.14065 D67 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D68 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-3.298593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4079 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4701 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3444 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4806 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0909 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3444 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0909 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4701 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4079 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4063 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0675 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7515 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.181 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.296 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6884 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.015 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8593 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7489 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3917 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9077 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8405 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2489 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4501 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5735 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9757 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4173 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3455 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2366 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4086 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7701 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8203 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.707 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.493 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 116.5962 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.738 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.5905 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4653 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.3644 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8555 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7787 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3804 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7691 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8505 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9139 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8536 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2289 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4553 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5648 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9792 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4054 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2461 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3478 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0745 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1843 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7411 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2979 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0193 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6822 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1947 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.903 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8751 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1668 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1385 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8651 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7913 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0647 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5008 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.424 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7889 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2863 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4865 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.8886 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4344 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.1904 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 172.3609 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -7.2638 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -7.5595 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.8159 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1687 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8707 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.2101 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4919 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1512 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8781 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5496 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1773 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.5729 -DE/DX = -0.0012 ! ! D30 D(3,10,11,27) -2.9432 -DE/DX = 0.0012 ! ! D31 D(28,10,11,12) 2.0417 -DE/DX = -0.0012 ! ! D32 D(28,10,11,27) 176.6715 -DE/DX = 0.0012 ! ! D33 D(10,11,12,13) 108.0001 -DE/DX = 0.0046 ! ! D34 D(10,11,12,26) -66.7398 -DE/DX = 0.0023 ! ! D35 D(27,11,12,13) -66.7728 -DE/DX = 0.0023 ! ! D36 D(27,11,12,26) 118.4873 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.6019 -DE/DX = -0.0012 ! ! D38 D(11,12,13,25) 1.9527 -DE/DX = -0.0012 ! ! D39 D(26,12,13,14) -3.0049 -DE/DX = 0.0012 ! ! D40 D(26,12,13,25) 176.5497 -DE/DX = 0.0012 ! ! D41 D(12,13,14,15) -8.5407 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 171.436 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.893 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.1303 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.4451 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.247 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.5317 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.7762 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4185 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2984 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.5595 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7236 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1776 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8602 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.1345 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.5481 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1668 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8733 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.5145 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1919 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1408 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7637 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.847 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0575 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2304 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9455 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8647 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01806769 RMS(Int)= 0.00368857 Iteration 2 RMS(Cart)= 0.00013976 RMS(Int)= 0.00368806 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00368806 Iteration 1 RMS(Cart)= 0.00915242 RMS(Int)= 0.00186869 Iteration 2 RMS(Cart)= 0.00463744 RMS(Int)= 0.00208928 Iteration 3 RMS(Cart)= 0.00235017 RMS(Int)= 0.00233964 Iteration 4 RMS(Cart)= 0.00119116 RMS(Int)= 0.00249140 Iteration 5 RMS(Cart)= 0.00060376 RMS(Int)= 0.00257345 Iteration 6 RMS(Cart)= 0.00030603 RMS(Int)= 0.00261622 Iteration 7 RMS(Cart)= 0.00015512 RMS(Int)= 0.00263818 Iteration 8 RMS(Cart)= 0.00007863 RMS(Int)= 0.00264938 Iteration 9 RMS(Cart)= 0.00003986 RMS(Int)= 0.00265508 Iteration 10 RMS(Cart)= 0.00002020 RMS(Int)= 0.00265797 Iteration 11 RMS(Cart)= 0.00001024 RMS(Int)= 0.00265944 Iteration 12 RMS(Cart)= 0.00000519 RMS(Int)= 0.00266018 Iteration 13 RMS(Cart)= 0.00000263 RMS(Int)= 0.00266056 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00266075 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00266085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422734 0.910515 -0.157954 2 6 0 0.481834 1.118247 1.219197 3 6 0 1.292744 0.318825 2.044433 4 6 0 2.054973 -0.695473 1.434093 5 6 0 1.997197 -0.903868 0.059433 6 6 0 1.179846 -0.103601 -0.744948 7 1 0 1.138889 -0.268089 -1.818257 8 1 0 2.596552 -1.691868 -0.389358 9 1 0 2.706266 -1.320117 2.038684 10 6 0 1.302780 0.578770 3.491338 11 6 0 1.893139 -0.157024 4.449285 12 6 0 1.824235 0.164474 5.892907 13 6 0 1.159365 -0.580106 6.793496 14 6 0 1.014016 -0.320041 8.233112 15 6 0 1.718216 0.692334 8.912329 16 6 0 1.532442 0.901143 10.275588 17 6 0 0.641491 0.103112 10.999922 18 6 0 -0.059475 -0.909500 10.344466 19 6 0 0.128047 -1.117825 8.978951 20 1 0 -0.422459 -1.908595 8.474140 21 1 0 -0.752295 -1.539799 10.895933 22 1 0 0.500593 0.267790 12.064690 23 1 0 2.089345 1.687622 10.778492 24 1 0 2.425806 1.314684 8.371959 25 1 0 0.656983 -1.480713 6.438734 26 1 0 2.301804 1.092953 6.209184 27 1 0 2.411814 -1.077834 4.178779 28 1 0 0.758264 1.472197 3.798816 29 1 0 -0.112305 1.909711 1.670614 30 1 0 -0.214162 1.542079 -0.771855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393983 0.000000 3 C 2.440803 1.406295 0.000000 4 C 2.788909 2.410503 1.407945 0.000000 5 C 2.412089 2.780346 2.435458 1.391566 0.000000 6 C 1.395067 2.416195 2.823444 2.421648 1.398399 7 H 2.158377 3.402907 3.910053 3.405825 2.160238 8 H 3.398740 3.867329 3.415573 2.147343 1.087007 9 H 3.874978 3.400776 2.164303 1.086229 2.143239 10 C 3.768536 2.475402 1.470105 2.534117 3.802420 11 C 4.952614 3.748542 2.523930 3.067166 4.454145 12 C 6.255693 4.955329 3.888067 4.546842 5.933016 13 C 7.147533 5.866537 4.835232 5.434945 6.793702 14 C 8.501404 7.179616 6.227808 6.888483 8.253273 15 C 9.164928 7.803481 6.891193 7.613372 8.999969 16 C 10.492394 9.119711 8.255208 8.999681 10.384790 17 C 11.189189 9.834560 8.981728 9.702616 11.070060 18 C 10.669855 9.363509 8.498696 9.160319 10.488652 19 C 9.363976 8.083252 7.176910 7.798481 9.115772 20 H 9.120021 7.912883 7.017440 7.561190 8.813144 21 H 11.383020 10.110761 9.272849 9.905557 11.197939 22 H 12.239779 10.878803 10.051650 10.786731 12.154785 23 H 11.089965 9.710221 8.876484 9.643553 11.028260 24 H 8.771264 7.414825 6.504857 7.232720 8.614161 25 H 7.020622 5.833424 4.790867 5.255227 6.544035 26 H 6.641132 5.311582 4.354610 5.104986 6.472983 27 H 5.168871 4.160135 2.785393 2.794072 4.143813 28 H 4.010498 2.618421 2.166517 3.460081 4.600393 29 H 2.151353 1.087747 2.155185 3.397060 3.868091 30 H 1.086916 2.151356 3.420321 3.875799 3.400560 6 7 8 9 10 6 C 0.000000 7 H 1.086612 0.000000 8 H 2.157799 2.488712 0.000000 9 H 3.399776 4.294116 2.458785 0.000000 10 C 4.292652 5.379204 4.678616 2.772318 0.000000 11 C 5.243253 6.313740 5.124744 2.797313 1.344463 12 C 6.674445 7.753635 6.596160 4.223390 2.492206 13 C 7.553517 8.617428 7.409110 5.054578 3.502543 14 C 8.982199 10.052279 8.873179 6.498830 4.834838 15 C 9.704966 10.789046 9.642472 7.230020 5.438072 16 C 11.071858 12.156606 11.027107 8.611529 6.795786 17 C 11.759019 12.833195 11.694439 9.305517 7.552641 18 C 11.187515 12.238436 11.085195 8.763786 7.143952 19 C 9.833064 10.877663 9.705063 7.406446 5.862792 20 H 9.529794 10.538620 9.366055 7.179855 5.830244 21 H 11.887218 12.916828 11.772667 9.511086 7.971179 22 H 12.833010 13.907941 12.780321 10.387841 8.616413 23 H 11.697236 12.783046 11.679001 9.263440 7.412884 24 H 9.310314 10.392393 9.264404 6.865217 5.061939 25 H 7.333151 8.359461 7.101362 4.856520 3.653172 26 H 7.144962 8.224634 7.168183 4.835242 2.940938 27 H 5.168169 6.183888 4.612921 2.173801 2.108761 28 H 4.827697 5.892790 5.561601 3.832727 1.090528 29 H 3.399709 4.298898 4.955075 4.302512 2.662500 30 H 2.156907 2.490464 4.301725 4.961874 4.626434 11 12 13 14 15 11 C 0.000000 12 C 1.480592 0.000000 13 C 2.492538 1.344437 0.000000 14 C 3.888029 2.523444 1.470120 0.000000 15 C 4.546511 3.067048 2.533944 1.407884 0.000000 16 C 5.932589 4.453730 3.802400 2.435522 1.391613 17 C 6.674214 5.242542 4.292901 2.823663 2.421686 18 C 6.255563 4.951581 3.768747 2.440832 2.788740 19 C 4.955458 3.747668 2.475676 1.406299 2.410343 20 H 4.962807 4.001001 2.663008 2.155240 3.396959 21 H 7.104199 5.879908 4.626601 3.420275 3.875633 22 H 7.753325 6.312972 5.379442 3.910261 3.405910 23 H 6.595458 5.124373 4.678423 3.415553 2.147300 24 H 4.223391 2.798316 2.772301 2.164430 1.086280 25 H 2.690379 2.089747 1.090567 2.166662 3.459338 26 H 2.196973 1.090952 2.108486 2.784104 2.794291 27 H 1.090912 2.197001 2.941616 4.354963 5.101085 28 H 2.089357 2.689173 3.652525 4.789625 5.260961 29 H 4.001776 4.962237 5.836116 7.021878 7.568041 30 H 5.881155 7.104359 7.976515 9.277141 9.911588 16 17 18 19 20 16 C 0.000000 17 C 1.398323 0.000000 18 C 2.411923 1.395119 0.000000 19 C 2.780257 2.416327 1.393985 0.000000 20 H 3.868008 3.399783 2.151294 1.087754 0.000000 21 H 3.400449 2.156991 1.086919 2.151251 2.471818 22 H 2.160263 1.086602 2.158439 3.403014 4.298922 23 H 1.087015 2.157773 3.398654 3.867244 4.954995 24 H 2.143109 3.399688 3.874842 3.400771 4.302626 25 H 4.600121 4.828372 4.011775 2.619955 2.343322 26 H 4.142988 5.166004 5.165851 4.157448 4.643375 27 H 6.469986 7.145394 6.644644 5.315905 5.212811 28 H 6.547826 7.331027 7.013324 5.825735 5.889187 29 H 8.818615 9.532470 9.120660 7.914262 7.807920 30 H 11.203010 11.890227 11.384497 10.112884 9.871118 21 22 23 24 25 21 H 0.000000 22 H 2.490603 0.000000 23 H 4.301739 2.488848 0.000000 24 H 4.961738 4.294030 2.458391 0.000000 25 H 4.675059 5.893480 5.560891 3.831493 0.000000 26 H 6.182598 6.181603 4.612737 2.177645 3.062986 27 H 7.439432 8.225027 7.162956 4.827743 2.889488 28 H 7.856397 8.357133 7.108732 4.870231 3.962209 29 H 9.869914 10.540795 9.372834 7.190556 5.900995 30 H 12.079935 12.919427 11.778703 9.520005 7.866941 26 27 28 29 30 26 H 0.000000 27 H 2.974384 0.000000 28 H 2.887251 3.062885 0.000000 29 H 5.205155 4.646235 2.340630 0.000000 30 H 7.434158 6.186153 4.673492 2.472081 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587907 0.1443037 0.1433435 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.5559267174 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002854 0.003242 -0.000132 Rot= 1.000000 -0.000169 0.000000 -0.000003 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102836994 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011750 0.000032798 0.000012288 2 6 0.000007553 0.000006382 -0.000039524 3 6 -0.000165169 0.000004964 0.000125182 4 6 0.000009362 -0.000015140 -0.000014861 5 6 -0.000010918 0.000015331 0.000005473 6 6 0.000026581 -0.000030173 0.000008557 7 1 -0.000002747 -0.000000935 0.000006106 8 1 -0.000009774 0.000007570 -0.000000896 9 1 -0.000030478 -0.000006783 -0.000013903 10 6 0.003416619 0.002315116 -0.000553759 11 6 -0.002320974 -0.003464563 0.001323599 12 6 -0.002229022 0.003442071 -0.001541419 13 6 0.003374103 -0.002285739 0.000871050 14 6 -0.000130715 0.000003420 -0.000121372 15 6 0.000031879 0.000027093 0.000012037 16 6 0.000013250 -0.000015592 0.000000162 17 6 0.000006336 0.000005962 -0.000018121 18 6 0.000006710 -0.000025725 -0.000007894 19 6 -0.000014062 -0.000004629 0.000036140 20 1 -0.000004262 0.000019914 -0.000005529 21 1 0.000014213 0.000013854 -0.000006308 22 1 0.000001851 0.000002314 -0.000004573 23 1 -0.000002652 -0.000012023 0.000001775 24 1 -0.000036917 -0.000005325 0.000002958 25 1 -0.000070148 0.000064398 -0.000029562 26 1 -0.000916669 0.000419677 -0.000158666 27 1 -0.000919531 -0.000443719 0.000084863 28 1 -0.000069562 -0.000050702 0.000013513 29 1 0.000001540 -0.000011150 0.000002869 30 1 0.000011856 -0.000008668 0.000009815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464563 RMS 0.000914333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004036097 RMS 0.000490570 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00116 0.00157 0.00743 0.01794 0.01883 Eigenvalues --- 0.02008 0.02027 0.02055 0.02065 0.02104 Eigenvalues --- 0.02115 0.02128 0.02141 0.02161 0.02183 Eigenvalues --- 0.02190 0.02295 0.02331 0.02385 0.02481 Eigenvalues --- 0.02574 0.02625 0.02712 0.02807 0.02867 Eigenvalues --- 0.02962 0.12827 0.12965 0.13559 0.14234 Eigenvalues --- 0.14685 0.15097 0.15516 0.15634 0.15927 Eigenvalues --- 0.15981 0.15996 0.16007 0.16038 0.16123 Eigenvalues --- 0.16444 0.19235 0.20867 0.21680 0.21963 Eigenvalues --- 0.22067 0.22340 0.22463 0.23184 0.23548 Eigenvalues --- 0.24845 0.26259 0.33531 0.34460 0.34849 Eigenvalues --- 0.35018 0.35062 0.35086 0.35108 0.35155 Eigenvalues --- 0.35174 0.35189 0.35208 0.35214 0.35269 Eigenvalues --- 0.35322 0.35405 0.35985 0.37781 0.38916 Eigenvalues --- 0.40432 0.41711 0.42293 0.42348 0.44454 Eigenvalues --- 0.44840 0.45405 0.45747 0.46952 0.47099 Eigenvalues --- 0.47986 0.56749 0.598831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44175997D-04 EMin= 1.16315348D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03989899 RMS(Int)= 0.00046204 Iteration 2 RMS(Cart)= 0.00116544 RMS(Int)= 0.00011439 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00011439 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000275 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000292 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 -0.00001 0.00000 -0.00011 -0.00011 2.63414 R2 2.63629 0.00001 0.00000 0.00012 0.00012 2.63642 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65751 0.00000 0.00000 0.00020 0.00020 2.65772 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66063 0.00001 0.00000 0.00023 0.00023 2.66086 R7 2.77810 -0.00009 0.00000 -0.00116 -0.00116 2.77694 R8 2.62968 -0.00003 0.00000 -0.00008 -0.00008 2.62960 R9 2.05268 -0.00002 0.00000 -0.00006 -0.00006 2.05261 R10 2.64259 -0.00005 0.00000 -0.00014 -0.00014 2.64245 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05340 -0.00001 0.00000 -0.00002 -0.00002 2.05338 R13 2.54067 0.00013 0.00000 0.00145 0.00145 2.54211 R14 2.06080 0.00000 0.00000 0.00013 0.00013 2.06093 R15 2.79791 -0.00058 0.00000 -0.00467 -0.00467 2.79324 R16 2.06153 -0.00008 0.00000 -0.00043 -0.00043 2.06109 R17 2.54062 0.00013 0.00000 0.00147 0.00147 2.54209 R18 2.06160 -0.00009 0.00000 -0.00047 -0.00047 2.06113 R19 2.77812 -0.00009 0.00000 -0.00119 -0.00119 2.77694 R20 2.06087 -0.00001 0.00000 0.00008 0.00008 2.06095 R21 2.66052 0.00001 0.00000 0.00025 0.00025 2.66076 R22 2.65752 0.00000 0.00000 0.00026 0.00026 2.65778 R23 2.62977 -0.00002 0.00000 -0.00009 -0.00009 2.62968 R24 2.05277 -0.00003 0.00000 -0.00008 -0.00008 2.05269 R25 2.64245 -0.00002 0.00000 -0.00005 -0.00005 2.64240 R26 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R27 2.63639 0.00000 0.00000 0.00010 0.00010 2.63650 R28 2.05338 0.00000 0.00000 -0.00002 -0.00002 2.05336 R29 2.63425 -0.00002 0.00000 -0.00014 -0.00014 2.63411 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05556 -0.00001 0.00000 -0.00004 -0.00004 2.05551 A1 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A2 2.09006 0.00000 0.00000 -0.00009 -0.00009 2.08997 A3 2.09757 -0.00001 0.00000 -0.00005 -0.00005 2.09752 A4 2.11702 -0.00001 0.00000 -0.00007 -0.00007 2.11695 A5 2.08893 0.00001 0.00000 0.00005 0.00005 2.08899 A6 2.07722 0.00000 0.00000 0.00002 0.00002 2.07724 A7 2.05705 -0.00002 0.00000 -0.00011 -0.00011 2.05694 A8 2.07256 0.00008 0.00000 0.00072 0.00072 2.07329 A9 2.15357 -0.00006 0.00000 -0.00062 -0.00062 2.15296 A10 2.11022 0.00002 0.00000 0.00005 0.00005 2.11027 A11 2.09163 0.00000 0.00000 -0.00016 -0.00016 2.09146 A12 2.08129 -0.00001 0.00000 0.00010 0.00009 2.08139 A13 2.10226 0.00000 0.00000 0.00005 0.00005 2.10231 A14 2.08693 0.00000 0.00000 -0.00006 -0.00006 2.08687 A15 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A16 2.08424 0.00000 0.00000 -0.00007 -0.00007 2.08417 A17 2.10041 0.00000 0.00000 0.00002 0.00002 2.10043 A18 2.09853 0.00000 0.00000 0.00004 0.00004 2.09857 A19 2.22370 0.00000 0.00000 -0.00126 -0.00126 2.22244 A20 2.00309 0.00000 0.00000 0.00046 0.00046 2.00355 A21 2.05637 -0.00001 0.00000 0.00081 0.00081 2.05719 A22 2.15970 0.00005 0.00000 -0.00050 -0.00106 2.15864 A23 2.08752 0.00006 0.00000 -0.00319 -0.00375 2.08377 A24 2.03441 -0.00003 0.00000 0.00043 -0.00014 2.03426 A25 2.16023 -0.00004 0.00000 -0.00126 -0.00181 2.15842 A26 2.03432 0.00003 0.00000 0.00098 0.00042 2.03474 A27 2.08705 0.00009 0.00000 -0.00298 -0.00353 2.08353 A28 2.22293 0.00006 0.00000 -0.00087 -0.00087 2.22206 A29 2.05699 -0.00005 0.00000 0.00051 0.00051 2.05749 A30 2.00324 -0.00001 0.00000 0.00038 0.00038 2.00362 A31 2.15338 -0.00002 0.00000 -0.00055 -0.00055 2.15282 A32 2.07292 0.00002 0.00000 0.00053 0.00053 2.07344 A33 2.05689 0.00000 0.00000 0.00003 0.00003 2.05692 A34 2.11033 0.00000 0.00000 -0.00005 -0.00005 2.11028 A35 2.09185 -0.00001 0.00000 -0.00028 -0.00028 2.09158 A36 2.08094 0.00001 0.00000 0.00031 0.00031 2.08125 A37 2.10235 0.00000 0.00000 0.00001 0.00001 2.10235 A38 2.08678 0.00001 0.00000 0.00006 0.00006 2.08684 A39 2.09404 0.00000 0.00000 -0.00007 -0.00007 2.09398 A40 2.08403 0.00001 0.00000 0.00006 0.00006 2.08409 A41 2.09870 -0.00001 0.00000 -0.00001 -0.00001 2.09868 A42 2.10045 0.00000 0.00000 -0.00005 -0.00005 2.10040 A43 2.09567 0.00000 0.00000 0.00006 0.00006 2.09574 A44 2.09763 0.00000 0.00000 -0.00010 -0.00010 2.09753 A45 2.08988 0.00000 0.00000 0.00004 0.00004 2.08992 A46 2.11705 0.00000 0.00000 -0.00012 -0.00012 2.11694 A47 2.07729 -0.00001 0.00000 -0.00004 -0.00004 2.07725 A48 2.08883 0.00001 0.00000 0.00016 0.00016 2.08898 D1 -0.00340 0.00001 0.00000 -0.00042 -0.00042 -0.00382 D2 -3.13990 0.00000 0.00000 0.00011 0.00011 -3.13979 D3 3.13941 0.00000 0.00000 -0.00021 -0.00021 3.13921 D4 0.00291 0.00000 0.00000 0.00032 0.00032 0.00323 D5 -0.00242 0.00000 0.00000 -0.00004 -0.00004 -0.00246 D6 -3.13924 -0.00001 0.00000 0.00031 0.00031 -3.13892 D7 3.13795 0.00000 0.00000 -0.00025 -0.00025 3.13770 D8 0.00113 0.00000 0.00000 0.00010 0.00010 0.00123 D9 0.00874 -0.00001 0.00000 0.00069 0.00069 0.00943 D10 -3.13154 -0.00002 0.00000 0.00116 0.00116 -3.13038 D11 -3.13791 -0.00001 0.00000 0.00016 0.00016 -3.13775 D12 0.00500 -0.00001 0.00000 0.00063 0.00063 0.00563 D13 -0.00849 0.00000 0.00000 -0.00053 -0.00053 -0.00902 D14 3.12220 0.00001 0.00000 -0.00182 -0.00182 3.12037 D15 3.13172 0.00001 0.00000 -0.00102 -0.00102 3.13070 D16 -0.02078 0.00002 0.00000 -0.00231 -0.00231 -0.02309 D17 3.00826 -0.00002 0.00000 -0.01032 -0.01032 2.99794 D18 -0.12678 0.00008 0.00000 -0.01270 -0.01270 -0.13948 D19 -0.13194 -0.00002 0.00000 -0.00982 -0.00982 -0.14177 D20 3.01620 0.00007 0.00000 -0.01220 -0.01220 3.00400 D21 0.00294 0.00000 0.00000 0.00009 0.00009 0.00304 D22 3.13934 0.00000 0.00000 -0.00050 -0.00050 3.13884 D23 -3.12781 -0.00001 0.00000 0.00138 0.00138 -3.12642 D24 0.00858 -0.00001 0.00000 0.00080 0.00080 0.00938 D25 0.00264 0.00000 0.00000 0.00020 0.00020 0.00284 D26 3.13947 0.00000 0.00000 -0.00015 -0.00015 3.13931 D27 -3.13373 0.00000 0.00000 0.00079 0.00079 -3.13294 D28 0.00309 0.00000 0.00000 0.00044 0.00044 0.00353 D29 -3.11511 -0.00069 0.00000 0.03338 0.03333 -3.08178 D30 -0.03549 0.00086 0.00000 -0.03149 -0.03144 -0.06693 D31 0.01976 -0.00078 0.00000 0.03582 0.03577 0.05553 D32 3.09938 0.00076 0.00000 -0.02905 -0.02899 3.07038 D33 1.94779 0.00404 0.00000 0.00000 0.00000 1.94779 D34 -1.13300 0.00252 0.00000 0.06250 0.06252 -1.07048 D35 -1.13357 0.00253 0.00000 0.06317 0.06319 -1.07038 D36 2.06883 0.00101 0.00000 0.12567 0.12571 2.19454 D37 -3.11562 -0.00072 0.00000 0.03261 0.03256 -3.08306 D38 0.01820 -0.00080 0.00000 0.03526 0.03521 0.05341 D39 -0.03656 0.00084 0.00000 -0.03154 -0.03149 -0.06805 D40 3.09726 0.00076 0.00000 -0.02889 -0.02884 3.06842 D41 -0.14904 -0.00003 0.00000 -0.00910 -0.00910 -0.15814 D42 2.99214 -0.00002 0.00000 -0.00927 -0.00927 2.98287 D43 3.00012 0.00006 0.00000 -0.01168 -0.01168 2.98844 D44 -0.14188 0.00007 0.00000 -0.01185 -0.01185 -0.15374 D45 3.13191 0.00002 0.00000 -0.00054 -0.00054 3.13137 D46 -0.02176 0.00002 0.00000 -0.00192 -0.00192 -0.02368 D47 -0.00928 0.00001 0.00000 -0.00037 -0.00037 -0.00964 D48 3.12023 0.00001 0.00000 -0.00175 -0.00175 3.11849 D49 -3.13145 -0.00002 0.00000 0.00073 0.00073 -3.13072 D50 0.00521 -0.00002 0.00000 0.00062 0.00062 0.00583 D51 0.00976 -0.00001 0.00000 0.00056 0.00056 0.01032 D52 -3.13677 -0.00001 0.00000 0.00045 0.00045 -3.13631 D53 0.00310 0.00000 0.00000 -0.00001 -0.00001 0.00309 D54 3.13915 0.00000 0.00000 -0.00055 -0.00055 3.13860 D55 -3.12648 -0.00001 0.00000 0.00136 0.00136 -3.12512 D56 0.00957 0.00000 0.00000 0.00083 0.00083 0.01039 D57 0.00291 0.00000 0.00000 0.00021 0.00021 0.00312 D58 3.13938 0.00000 0.00000 -0.00023 -0.00023 3.13915 D59 -3.13312 0.00000 0.00000 0.00075 0.00075 -3.13237 D60 0.00335 0.00000 0.00000 0.00031 0.00031 0.00366 D61 -0.00245 0.00000 0.00000 -0.00002 -0.00002 -0.00247 D62 3.13747 0.00000 0.00000 -0.00046 -0.00046 3.13701 D63 -3.13892 0.00000 0.00000 0.00042 0.00042 -3.13850 D64 0.00100 0.00000 0.00000 -0.00002 -0.00002 0.00098 D65 -0.00402 0.00001 0.00000 -0.00038 -0.00038 -0.00440 D66 -3.14065 0.00000 0.00000 -0.00027 -0.00027 -3.14091 D67 3.13923 0.00001 0.00000 0.00006 0.00006 3.13930 D68 0.00261 0.00000 0.00000 0.00017 0.00017 0.00278 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.152392 0.001800 NO RMS Displacement 0.040615 0.001200 NO Predicted change in Energy=-1.264755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404812 0.913966 -0.132615 2 6 0 0.494988 1.131438 1.241285 3 6 0 1.311457 0.326892 2.056179 4 6 0 2.047392 -0.702240 1.438170 5 6 0 1.958616 -0.920124 0.066680 6 6 0 1.135837 -0.114935 -0.727057 7 1 0 1.070763 -0.286807 -1.798002 8 1 0 2.538410 -1.719212 -0.388139 9 1 0 2.703429 -1.330232 2.034043 10 6 0 1.354347 0.595873 3.500206 11 6 0 1.945644 -0.148953 4.451647 12 6 0 1.877066 0.160384 5.895406 13 6 0 1.211236 -0.593365 6.788793 14 6 0 1.033585 -0.326466 8.222883 15 6 0 1.711290 0.699413 8.909028 16 6 0 1.495338 0.915121 10.266707 17 6 0 0.599913 0.110895 10.978513 18 6 0 -0.074835 -0.915122 10.316309 19 6 0 0.142950 -1.130620 8.956487 20 1 0 -0.386958 -1.931936 8.446340 21 1 0 -0.770413 -1.550497 10.858343 22 1 0 0.435592 0.280900 12.039069 23 1 0 2.032432 1.711606 10.775351 24 1 0 2.422738 1.325912 8.378698 25 1 0 0.737483 -1.508494 6.431684 26 1 0 2.301256 1.114433 6.210822 27 1 0 2.410198 -1.096949 4.177632 28 1 0 0.838906 1.505142 3.811574 29 1 0 -0.079010 1.934339 1.698486 30 1 0 -0.235783 1.549636 -0.738321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393925 0.000000 3 C 2.440795 1.406402 0.000000 4 C 2.788827 2.410621 1.408065 0.000000 5 C 2.412035 2.780434 2.435564 1.391525 0.000000 6 C 1.395133 2.416299 2.823554 2.421584 1.398326 7 H 2.158440 3.402970 3.910150 3.405760 2.160188 8 H 3.398700 3.867402 3.415647 2.147262 1.086997 9 H 3.874851 3.400808 2.164286 1.086196 2.143234 10 C 3.768313 2.475490 1.469491 2.533259 3.801643 11 C 4.951708 3.748363 2.523269 3.065537 4.452281 12 C 6.250796 4.951154 3.884237 4.543136 5.928591 13 C 7.129394 5.853443 4.822297 5.416658 6.771422 14 C 8.470440 7.152501 6.207441 6.870323 8.229931 15 C 9.138064 7.775623 6.874604 7.608634 8.992841 16 C 10.456345 9.083267 8.233626 8.992424 10.374166 17 C 11.141820 9.791125 8.953267 9.683725 11.044328 18 C 10.618645 9.320363 8.467240 9.130745 10.449394 19 C 9.319907 8.047681 7.148706 7.767592 9.075771 20 H 9.073286 7.878763 6.987208 7.520151 8.760376 21 H 11.325011 10.063887 9.237795 9.869105 11.149214 22 H 12.188174 10.831393 10.021344 10.767707 12.128486 23 H 11.057535 9.674644 8.857832 9.644160 11.027561 24 H 8.756949 7.395722 6.496709 7.240525 8.622629 25 H 7.004926 5.828231 4.779448 5.225044 6.507735 26 H 6.623886 5.287644 4.342923 5.113017 6.481304 27 H 5.161741 4.154018 2.781207 2.791428 4.139459 28 H 4.011801 2.619984 2.166330 3.459193 4.599989 29 H 2.151319 1.087730 2.155279 3.397190 3.868161 30 H 1.086885 2.151222 3.420276 3.875687 3.400460 6 7 8 9 10 6 C 0.000000 7 H 1.086599 0.000000 8 H 2.157726 2.488672 0.000000 9 H 3.399701 4.294054 2.458760 0.000000 10 C 4.292172 5.378713 4.677697 2.771198 0.000000 11 C 5.241748 6.312094 5.122559 2.795437 1.345228 12 C 6.669500 7.748460 6.591904 4.220774 2.489954 13 C 7.531440 8.593414 7.384936 5.037586 3.499939 14 C 8.953023 10.021032 8.851776 6.488271 4.822580 15 C 9.687541 10.771416 9.642157 7.236658 5.421576 16 C 11.047765 12.131864 11.025129 8.618461 6.775496 17 C 11.720008 12.791372 11.675095 9.300816 7.531896 18 C 11.138310 12.184568 11.048114 8.745685 7.126355 19 C 9.787158 10.827368 9.664714 7.383504 5.849723 20 H 9.474789 10.477498 9.308655 7.143536 5.821187 21 H 11.828615 12.851845 11.724340 9.486010 7.953848 22 H 12.791442 13.863271 12.761575 10.384574 8.593922 23 H 11.680990 12.767446 11.689741 9.279735 7.391373 24 H 9.308433 10.392012 9.281357 6.883933 5.047187 25 H 7.303989 8.326543 7.056750 4.820370 3.660935 26 H 7.141688 8.223068 7.185546 4.856296 2.917701 27 H 5.161814 6.177266 4.609763 2.176093 2.106982 28 H 4.828249 5.893401 5.560787 3.830849 1.090596 29 H 3.399799 4.298941 4.955131 4.302556 2.663118 30 H 2.156911 2.490484 4.301644 4.961714 4.626369 11 12 13 14 15 11 C 0.000000 12 C 1.478118 0.000000 13 C 2.489802 1.345217 0.000000 14 C 3.884017 2.523021 1.469492 0.000000 15 C 4.543445 3.065934 2.533125 1.408016 0.000000 16 C 5.928740 4.452373 3.801596 2.435565 1.391567 17 C 6.669220 5.241331 4.292254 2.823624 2.421628 18 C 6.250089 4.950860 3.768404 2.440808 2.788800 19 C 4.950450 3.747541 2.475636 1.406438 2.410594 20 H 4.957584 4.001359 2.663355 2.155321 3.397164 21 H 7.098384 5.879371 4.626475 3.420279 3.875664 22 H 7.748162 6.311653 5.378788 3.910213 3.405835 23 H 6.592302 5.122918 4.677595 3.415630 2.147284 24 H 4.221916 2.796954 2.771129 2.164343 1.086236 25 H 2.688597 2.090788 1.090610 2.166393 3.458379 26 H 2.194835 1.090703 2.106838 2.780570 2.792959 27 H 1.090683 2.194507 2.917065 4.341977 5.108962 28 H 2.090596 2.688588 3.661447 4.780411 5.233956 29 H 4.002402 4.958557 5.827971 6.994059 7.531410 30 H 5.880442 7.099330 7.958880 9.243063 9.878528 16 17 18 19 20 16 C 0.000000 17 C 1.398297 0.000000 18 C 2.411990 1.395174 0.000000 19 C 2.780412 2.416354 1.393910 0.000000 20 H 3.868141 3.399848 2.151305 1.087731 0.000000 21 H 3.400432 2.156955 1.086891 2.151183 2.471900 22 H 2.160223 1.086592 2.158450 3.402990 4.298945 23 H 1.087003 2.157699 3.398676 3.867384 4.955113 24 H 2.143222 3.399706 3.874847 3.400856 4.302620 25 H 4.599528 4.828561 4.012763 2.621238 2.345744 26 H 4.139980 5.160672 5.159450 4.151773 4.637284 27 H 6.477826 7.140588 6.625089 5.289518 5.171379 28 H 6.515196 7.305208 7.000299 5.822519 5.898924 29 H 8.771077 9.481814 9.076691 7.881740 7.783088 30 H 11.158406 11.834380 11.327214 10.065610 9.823553 21 22 23 24 25 21 H 0.000000 22 H 2.490497 0.000000 23 H 4.301645 2.488735 0.000000 24 H 4.961712 4.294079 2.458667 0.000000 25 H 4.676626 5.893712 5.559980 3.829465 0.000000 26 H 6.175472 6.176078 4.611270 2.181552 3.061684 27 H 7.413090 8.221905 7.180570 4.849677 2.836916 28 H 7.847534 8.327851 7.068332 4.837279 3.994654 29 H 9.824719 10.484576 9.321871 7.159201 5.909562 30 H 12.015793 12.857765 11.736084 9.499359 7.855468 26 27 28 29 30 26 H 0.000000 27 H 3.005983 0.000000 28 H 2.836813 3.061671 0.000000 29 H 5.167116 4.640154 2.343485 0.000000 30 H 7.410570 6.178367 4.675305 2.471963 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3118386 0.1452189 0.1441623 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1475137720 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005622 0.000518 0.000267 Rot= 1.000000 -0.000028 -0.000003 -0.000050 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102959849 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004686 0.000010638 0.000011298 2 6 -0.000004955 0.000004981 -0.000014807 3 6 -0.000036613 0.000001915 0.000056187 4 6 0.000002448 -0.000010355 -0.000029033 5 6 0.000019026 -0.000007233 0.000023721 6 6 -0.000009958 0.000002702 -0.000010409 7 1 -0.000002595 0.000004426 0.000000461 8 1 -0.000006287 -0.000002395 -0.000003618 9 1 -0.000000962 -0.000002444 -0.000005928 10 6 0.004700448 0.003153354 -0.000590079 11 6 -0.004744274 -0.006225461 0.001399329 12 6 -0.004684980 0.006155282 -0.001832300 13 6 0.004648666 -0.003094800 0.001017041 14 6 -0.000020216 -0.000007197 -0.000037112 15 6 0.000012683 0.000012397 0.000015732 16 6 0.000010064 -0.000002031 -0.000000304 17 6 -0.000002376 0.000002758 -0.000000657 18 6 0.000009725 -0.000007218 -0.000008152 19 6 0.000005082 -0.000004947 0.000009247 20 1 -0.000007525 0.000001551 -0.000006763 21 1 -0.000005196 0.000004842 -0.000003905 22 1 0.000002128 0.000001166 0.000001161 23 1 0.000001301 -0.000000411 0.000001030 24 1 -0.000000277 -0.000006667 -0.000003647 25 1 0.000013932 -0.000002845 -0.000011028 26 1 0.000034625 0.000010734 0.000032153 27 1 0.000030061 -0.000013176 -0.000021950 28 1 0.000025922 0.000007793 0.000011448 29 1 0.000005575 0.000008548 0.000002777 30 1 -0.000000159 0.000004090 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225461 RMS 0.001456939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005949775 RMS 0.000698392 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-04 DEPred=-1.26D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 9.9379D-01 5.4581D-01 Trust test= 9.71D-01 RLast= 1.82D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00158 0.00771 0.01794 0.01883 Eigenvalues --- 0.02009 0.02037 0.02055 0.02065 0.02104 Eigenvalues --- 0.02115 0.02128 0.02141 0.02161 0.02184 Eigenvalues --- 0.02191 0.02295 0.02332 0.02384 0.02482 Eigenvalues --- 0.02577 0.02625 0.02713 0.02808 0.02875 Eigenvalues --- 0.02963 0.12817 0.12957 0.13551 0.14231 Eigenvalues --- 0.14681 0.15083 0.15510 0.15632 0.15926 Eigenvalues --- 0.15979 0.15996 0.16007 0.16036 0.16120 Eigenvalues --- 0.16444 0.19241 0.20869 0.21680 0.21963 Eigenvalues --- 0.22068 0.22342 0.22463 0.23183 0.23545 Eigenvalues --- 0.24848 0.26256 0.33526 0.34443 0.34849 Eigenvalues --- 0.35018 0.35062 0.35086 0.35107 0.35155 Eigenvalues --- 0.35174 0.35189 0.35207 0.35214 0.35269 Eigenvalues --- 0.35314 0.35404 0.35965 0.37769 0.38909 Eigenvalues --- 0.40428 0.41712 0.42293 0.42348 0.44453 Eigenvalues --- 0.44840 0.45406 0.45747 0.46952 0.47098 Eigenvalues --- 0.47985 0.56749 0.598791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68955068D-07 EMin= 1.16439053D-03 Quartic linear search produced a step of -0.00733. Iteration 1 RMS(Cart)= 0.00295481 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 -0.00001 0.00000 -0.00004 -0.00004 2.63409 R2 2.63642 0.00001 0.00000 0.00004 0.00004 2.63646 R3 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R4 2.65772 0.00001 0.00000 0.00006 0.00006 2.65778 R5 2.05551 0.00000 0.00000 0.00001 0.00001 2.05552 R6 2.66086 0.00002 0.00000 0.00003 0.00003 2.66089 R7 2.77694 -0.00003 0.00001 -0.00015 -0.00014 2.77680 R8 2.62960 -0.00001 0.00000 0.00000 0.00000 2.62960 R9 2.05261 0.00000 0.00000 0.00000 0.00000 2.05262 R10 2.64245 0.00002 0.00000 0.00000 0.00001 2.64246 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.54211 0.00007 -0.00001 0.00016 0.00015 2.54226 R14 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R15 2.79324 -0.00017 0.00003 -0.00065 -0.00062 2.79262 R16 2.06109 0.00003 0.00000 0.00012 0.00012 2.06122 R17 2.54209 0.00007 -0.00001 0.00016 0.00015 2.54224 R18 2.06113 0.00003 0.00000 0.00012 0.00013 2.06126 R19 2.77694 -0.00003 0.00001 -0.00014 -0.00013 2.77680 R20 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R21 2.66076 0.00002 0.00000 0.00004 0.00004 2.66080 R22 2.65778 -0.00001 0.00000 0.00002 0.00002 2.65780 R23 2.62968 0.00000 0.00000 0.00000 0.00000 2.62968 R24 2.05269 0.00000 0.00000 -0.00001 -0.00001 2.05268 R25 2.64240 0.00000 0.00000 0.00000 0.00000 2.64239 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63411 -0.00001 0.00000 -0.00004 -0.00004 2.63407 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R31 2.05551 0.00001 0.00000 0.00001 0.00001 2.05553 A1 2.09569 0.00000 0.00000 0.00002 0.00002 2.09571 A2 2.08997 0.00000 0.00000 0.00001 0.00001 2.08998 A3 2.09752 0.00000 0.00000 -0.00003 -0.00003 2.09749 A4 2.11695 0.00000 0.00000 0.00001 0.00001 2.11695 A5 2.08899 0.00000 0.00000 0.00002 0.00002 2.08901 A6 2.07724 0.00000 0.00000 -0.00003 -0.00003 2.07721 A7 2.05694 -0.00001 0.00000 -0.00004 -0.00004 2.05690 A8 2.07329 -0.00001 -0.00001 -0.00002 -0.00003 2.07326 A9 2.15296 0.00002 0.00000 0.00006 0.00007 2.15302 A10 2.11027 0.00000 0.00000 0.00003 0.00003 2.11030 A11 2.09146 0.00000 0.00000 0.00003 0.00003 2.09149 A12 2.08139 -0.00001 0.00000 -0.00006 -0.00006 2.08133 A13 2.10231 0.00000 0.00000 -0.00001 -0.00001 2.10230 A14 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A15 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 A16 2.08417 0.00000 0.00000 -0.00001 -0.00001 2.08417 A17 2.10043 0.00000 0.00000 -0.00003 -0.00003 2.10040 A18 2.09857 0.00000 0.00000 0.00003 0.00003 2.09861 A19 2.22244 0.00004 0.00001 0.00011 0.00012 2.22257 A20 2.00355 -0.00001 0.00000 0.00007 0.00007 2.00361 A21 2.05719 -0.00004 -0.00001 -0.00018 -0.00019 2.05700 A22 2.15864 0.00014 0.00001 0.00038 0.00039 2.15902 A23 2.08377 0.00028 0.00003 -0.00041 -0.00038 2.08339 A24 2.03426 -0.00011 0.00000 0.00004 0.00004 2.03431 A25 2.15842 0.00015 0.00001 0.00032 0.00033 2.15876 A26 2.03474 -0.00011 0.00000 0.00006 0.00006 2.03480 A27 2.08353 0.00026 0.00003 -0.00035 -0.00032 2.08321 A28 2.22206 0.00001 0.00001 0.00023 0.00023 2.22229 A29 2.05749 -0.00002 0.00000 -0.00022 -0.00022 2.05727 A30 2.00362 0.00001 0.00000 -0.00001 -0.00001 2.00361 A31 2.15282 0.00000 0.00000 0.00015 0.00015 2.15297 A32 2.07344 -0.00001 0.00000 -0.00013 -0.00014 2.07331 A33 2.05692 0.00000 0.00000 -0.00001 -0.00001 2.05691 A34 2.11028 0.00000 0.00000 0.00001 0.00001 2.11029 A35 2.09158 0.00000 0.00000 0.00003 0.00003 2.09160 A36 2.08125 0.00001 0.00000 -0.00003 -0.00003 2.08122 A37 2.10235 -0.00001 0.00000 -0.00001 -0.00001 2.10235 A38 2.08684 0.00000 0.00000 0.00001 0.00001 2.08685 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08409 0.00000 0.00000 0.00001 0.00001 2.08410 A41 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A42 2.10040 0.00000 0.00000 0.00000 0.00000 2.10039 A43 2.09574 0.00000 0.00000 0.00001 0.00001 2.09574 A44 2.09753 0.00000 0.00000 -0.00001 -0.00001 2.09751 A45 2.08992 0.00000 0.00000 0.00001 0.00000 2.08993 A46 2.11694 0.00000 0.00000 0.00001 0.00001 2.11694 A47 2.07725 0.00000 0.00000 -0.00005 -0.00005 2.07720 A48 2.08898 0.00001 0.00000 0.00005 0.00004 2.08903 D1 -0.00382 0.00000 0.00000 -0.00003 -0.00002 -0.00384 D2 -3.13979 0.00000 0.00000 -0.00009 -0.00009 -3.13988 D3 3.13921 0.00000 0.00000 -0.00006 -0.00006 3.13915 D4 0.00323 0.00000 0.00000 -0.00013 -0.00013 0.00311 D5 -0.00246 0.00000 0.00000 -0.00006 -0.00006 -0.00251 D6 -3.13892 0.00000 0.00000 0.00001 0.00000 -3.13892 D7 3.13770 0.00000 0.00000 -0.00003 -0.00003 3.13768 D8 0.00123 0.00000 0.00000 0.00004 0.00004 0.00127 D9 0.00943 0.00000 -0.00001 0.00009 0.00008 0.00951 D10 -3.13038 0.00000 -0.00001 -0.00016 -0.00017 -3.13055 D11 -3.13775 0.00000 0.00000 0.00015 0.00015 -3.13760 D12 0.00563 0.00000 0.00000 -0.00010 -0.00010 0.00553 D13 -0.00902 0.00000 0.00000 -0.00006 -0.00005 -0.00907 D14 3.12037 0.00000 0.00001 -0.00015 -0.00014 3.12023 D15 3.13070 0.00001 0.00001 0.00020 0.00021 3.13091 D16 -0.02309 0.00000 0.00002 0.00011 0.00013 -0.02297 D17 2.99794 0.00000 0.00008 -0.00031 -0.00024 2.99770 D18 -0.13948 0.00000 0.00009 -0.00025 -0.00016 -0.13964 D19 -0.14177 0.00000 0.00007 -0.00058 -0.00050 -0.14227 D20 3.00400 -0.00001 0.00009 -0.00051 -0.00043 3.00357 D21 0.00304 0.00000 0.00000 -0.00003 -0.00003 0.00301 D22 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D23 -3.12642 0.00000 -0.00001 0.00006 0.00005 -3.12637 D24 0.00938 0.00000 -0.00001 0.00010 0.00009 0.00947 D25 0.00284 0.00000 0.00000 0.00009 0.00009 0.00292 D26 3.13931 0.00000 0.00000 0.00002 0.00002 3.13933 D27 -3.13294 0.00000 -0.00001 0.00005 0.00005 -3.13289 D28 0.00353 0.00000 0.00000 -0.00001 -0.00002 0.00352 D29 -3.08178 -0.00148 -0.00024 0.00057 0.00033 -3.08145 D30 -0.06693 0.00151 0.00023 0.00057 0.00080 -0.06612 D31 0.05553 -0.00148 -0.00026 0.00051 0.00025 0.05578 D32 3.07038 0.00151 0.00021 0.00051 0.00072 3.07111 D33 1.94779 0.00595 0.00000 0.00000 0.00000 1.94779 D34 -1.07048 0.00300 -0.00046 -0.00028 -0.00074 -1.07122 D35 -1.07038 0.00301 -0.00046 0.00003 -0.00043 -1.07081 D36 2.19454 0.00006 -0.00092 -0.00025 -0.00117 2.19337 D37 -3.08306 -0.00149 -0.00024 0.00037 0.00013 -3.08293 D38 0.05341 -0.00148 -0.00026 0.00083 0.00058 0.05398 D39 -0.06805 0.00151 0.00023 0.00069 0.00092 -0.06713 D40 3.06842 0.00152 0.00021 0.00115 0.00136 3.06978 D41 -0.15814 0.00001 0.00007 0.00483 0.00489 -0.15325 D42 2.98287 0.00001 0.00007 0.00477 0.00483 2.98770 D43 2.98844 0.00000 0.00009 0.00438 0.00446 2.99290 D44 -0.15374 0.00001 0.00009 0.00432 0.00440 -0.14933 D45 3.13137 0.00000 0.00000 0.00016 0.00016 3.13154 D46 -0.02368 0.00000 0.00001 0.00063 0.00065 -0.02303 D47 -0.00964 0.00000 0.00000 0.00022 0.00022 -0.00942 D48 3.11849 0.00000 0.00001 0.00069 0.00071 3.11919 D49 -3.13072 0.00000 -0.00001 -0.00021 -0.00021 -3.13093 D50 0.00583 0.00000 0.00000 -0.00021 -0.00022 0.00561 D51 0.01032 0.00000 0.00000 -0.00027 -0.00027 0.01005 D52 -3.13631 0.00000 0.00000 -0.00027 -0.00028 -3.13659 D53 0.00309 0.00000 0.00000 -0.00008 -0.00008 0.00301 D54 3.13860 0.00000 0.00000 0.00022 0.00022 3.13883 D55 -3.12512 0.00000 -0.00001 -0.00055 -0.00056 -3.12568 D56 0.01039 0.00000 -0.00001 -0.00025 -0.00026 0.01013 D57 0.00312 0.00000 0.00000 -0.00002 -0.00002 0.00309 D58 3.13915 0.00000 0.00000 0.00015 0.00015 3.13930 D59 -3.13237 0.00000 -0.00001 -0.00032 -0.00033 -3.13270 D60 0.00366 0.00000 0.00000 -0.00015 -0.00015 0.00351 D61 -0.00247 0.00000 0.00000 -0.00002 -0.00002 -0.00250 D62 3.13701 0.00000 0.00000 0.00023 0.00023 3.13724 D63 -3.13850 0.00000 0.00000 -0.00020 -0.00020 -3.13870 D64 0.00098 0.00000 0.00000 0.00005 0.00006 0.00104 D65 -0.00440 0.00000 0.00000 0.00017 0.00017 -0.00422 D66 -3.14091 0.00000 0.00000 0.00018 0.00018 -3.14073 D67 3.13930 0.00000 0.00000 -0.00008 -0.00008 3.13922 D68 0.00278 0.00000 0.00000 -0.00007 -0.00007 0.00271 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011019 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-2.442561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406499 0.915726 -0.132666 2 6 0 0.497079 1.133014 1.241214 3 6 0 1.312023 0.326897 2.056136 4 6 0 2.046071 -0.703568 1.438065 5 6 0 1.956915 -0.921256 0.066568 6 6 0 1.135592 -0.114551 -0.727143 7 1 0 1.070171 -0.286252 -1.798094 8 1 0 2.535244 -1.721401 -0.388262 9 1 0 2.701024 -1.332760 2.033866 10 6 0 1.355550 0.595950 3.500057 11 6 0 1.945194 -0.150011 4.451747 12 6 0 1.877246 0.159055 5.895258 13 6 0 1.209978 -0.593327 6.788847 14 6 0 1.032829 -0.326227 8.222888 15 6 0 1.708124 0.701879 8.908118 16 6 0 1.492759 0.917379 10.265922 17 6 0 0.600281 0.110792 10.978754 18 6 0 -0.072125 -0.917352 10.317444 19 6 0 0.145025 -1.132601 8.957501 20 1 0 -0.383155 -1.935465 8.447984 21 1 0 -0.765550 -1.554416 10.860245 22 1 0 0.436301 0.280732 12.039375 23 1 0 2.027797 1.715740 10.773793 24 1 0 2.416907 1.330615 8.376879 25 1 0 0.734817 -1.507728 6.431742 26 1 0 2.304003 1.111898 6.211083 27 1 0 2.408233 -1.098734 4.177425 28 1 0 0.842100 1.506352 3.811402 29 1 0 -0.075336 1.937042 1.698430 30 1 0 -0.232920 1.552579 -0.738378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393903 0.000000 3 C 2.440809 1.406434 0.000000 4 C 2.788818 2.410635 1.408082 0.000000 5 C 2.412051 2.780457 2.435601 1.391524 0.000000 6 C 1.395153 2.416309 2.823588 2.421578 1.398328 7 H 2.158440 3.402961 3.910183 3.405768 2.160211 8 H 3.398724 3.867427 3.415680 2.147264 1.086999 9 H 3.874841 3.400841 2.164320 1.086198 2.143197 10 C 3.768239 2.475435 1.469418 2.533254 3.801631 11 C 4.951789 3.748428 2.523350 3.065760 4.452499 12 C 6.250721 4.951120 3.884135 4.543038 5.928495 13 C 7.129527 5.853606 4.822424 5.416832 6.771594 14 C 8.470538 7.152634 6.207524 6.870435 8.230039 15 C 9.136505 7.773926 6.873657 7.608626 8.992745 16 C 10.455170 9.082028 8.232978 8.992479 10.374143 17 C 11.142222 9.791591 8.953568 9.683916 11.044518 18 C 10.620454 9.322335 8.468366 9.131036 10.449759 19 C 9.321757 8.049723 7.149885 7.767881 9.076139 20 H 9.076365 7.882126 6.989108 7.520484 8.760860 21 H 11.327815 10.066890 9.239480 9.869480 11.149716 22 H 12.188629 10.831914 10.021681 10.767915 12.128691 23 H 11.055291 9.672266 8.856566 9.644128 11.027395 24 H 8.753640 7.392056 6.494614 7.240343 8.622284 25 H 7.005167 5.828517 4.779638 5.225215 6.507911 26 H 6.624361 5.288197 4.343252 5.113136 6.481455 27 H 5.161577 4.153859 2.781001 2.791310 4.139364 28 H 4.011764 2.619978 2.166310 3.459194 4.599986 29 H 2.151316 1.087734 2.155293 3.397202 3.868189 30 H 1.086889 2.151214 3.420301 3.875681 3.400467 6 7 8 9 10 6 C 0.000000 7 H 1.086598 0.000000 8 H 2.157738 2.488718 0.000000 9 H 3.399674 4.294040 2.458704 0.000000 10 C 4.292133 5.378672 4.677693 2.771270 0.000000 11 C 5.241909 6.312269 5.122803 2.795770 1.345307 12 C 6.669416 7.748376 6.591790 4.220720 2.489987 13 C 7.531591 8.593567 7.385104 5.037840 3.500244 14 C 8.953123 10.021131 8.851873 6.488450 4.822831 15 C 9.686723 10.770624 9.642566 7.237469 5.420577 16 C 11.047168 12.131273 11.025496 8.619152 6.774886 17 C 11.720297 12.791648 11.675189 9.300967 7.532378 18 C 11.139388 12.185621 11.047940 8.745318 7.127770 19 C 9.788258 10.828436 9.664529 7.383084 5.851236 20 H 9.476565 10.479225 9.308174 7.142571 5.823499 21 H 11.830263 12.853469 11.723994 9.485318 7.955848 22 H 12.791765 13.863578 12.761671 10.384727 8.594437 23 H 11.679791 12.766258 11.690291 9.280782 7.390067 24 H 9.306637 10.390285 9.282052 6.885355 5.044760 25 H 7.304190 8.326744 7.056886 4.820571 3.661359 26 H 7.142013 8.223387 7.185570 4.856247 2.918122 27 H 5.161688 6.177165 4.609701 2.176084 2.106875 28 H 4.828235 5.893376 5.560782 3.830899 1.090595 29 H 3.399821 4.298941 4.955160 4.302593 2.663048 30 H 2.156913 2.490450 4.301658 4.961709 4.626306 11 12 13 14 15 11 C 0.000000 12 C 1.477790 0.000000 13 C 2.489801 1.345297 0.000000 14 C 3.883937 2.523172 1.469421 0.000000 15 C 4.543254 3.066037 2.533183 1.408036 0.000000 16 C 5.928629 4.452593 3.801611 2.435586 1.391565 17 C 6.669230 5.241650 4.292183 2.823629 2.421618 18 C 6.250183 4.951204 3.768259 2.440802 2.788798 19 C 4.950547 3.747839 2.475481 1.406447 2.410609 20 H 4.957718 4.001604 2.663108 2.155302 3.397169 21 H 7.098545 5.879749 4.626304 3.420274 3.875660 22 H 7.748187 6.311997 5.378717 3.910220 3.405829 23 H 6.592125 5.123088 4.677650 3.415656 2.147289 24 H 4.221543 2.796825 2.771295 2.164373 1.086231 25 H 2.688640 2.090723 1.090610 2.166324 3.458631 26 H 2.194635 1.090770 2.106773 2.780548 2.792343 27 H 1.090749 2.194295 2.917323 4.342151 5.109972 28 H 2.090549 2.688716 3.661853 4.780788 5.231987 29 H 4.002385 4.958547 5.828134 6.994210 7.529008 30 H 5.880510 7.099285 7.959019 9.243177 9.876550 16 17 18 19 20 16 C 0.000000 17 C 1.398295 0.000000 18 C 2.412001 1.395184 0.000000 19 C 2.780426 2.416350 1.393890 0.000000 20 H 3.868161 3.399869 2.151319 1.087737 0.000000 21 H 3.400434 2.156956 1.086887 2.151165 2.471928 22 H 2.160222 1.086594 2.158460 3.402984 4.298968 23 H 1.087005 2.157700 3.398690 3.867401 4.955136 24 H 2.143198 3.399684 3.874845 3.400883 4.302637 25 H 4.599625 4.828356 4.012278 2.620693 2.344793 26 H 4.139767 5.160965 5.160042 4.152322 4.637992 27 H 6.478626 7.140708 6.624568 5.288893 5.170071 28 H 6.513914 7.305957 7.002766 5.825146 5.902987 29 H 8.769296 9.482408 9.079371 7.884503 7.787654 30 H 11.156885 11.834870 11.329502 10.067925 9.827425 21 22 23 24 25 21 H 0.000000 22 H 2.490494 0.000000 23 H 4.301649 2.488736 0.000000 24 H 4.961709 4.294058 2.458643 0.000000 25 H 4.675994 5.893492 5.560211 3.830036 0.000000 26 H 6.176253 6.176418 4.610774 2.179737 3.061613 27 H 7.412195 8.222025 7.181787 4.851518 2.837172 28 H 7.851053 8.328647 7.065735 4.832647 3.995293 29 H 9.828812 10.485241 9.318496 7.154069 5.909910 30 H 12.019367 12.858322 11.733182 9.495197 7.855738 26 27 28 29 30 26 H 0.000000 27 H 3.005582 0.000000 28 H 2.837468 3.061571 0.000000 29 H 5.167800 4.639986 2.343466 0.000000 30 H 7.411154 6.178210 4.675287 2.471979 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3120767 0.1452290 0.1441385 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1433458500 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000150 -0.000149 -0.000038 Rot= 1.000000 -0.000001 0.000010 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102960096 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003799 -0.000004132 -0.000008859 2 6 0.000006428 -0.000001124 0.000011696 3 6 -0.000011242 0.000016400 0.000000845 4 6 0.000001865 -0.000008606 -0.000017829 5 6 0.000005173 -0.000003782 0.000019143 6 6 -0.000010004 0.000011851 -0.000002535 7 1 -0.000000952 0.000002007 0.000000405 8 1 -0.000006325 -0.000000632 -0.000003147 9 1 -0.000004245 -0.000001571 -0.000000568 10 6 0.004715693 0.003133511 -0.000452853 11 6 -0.004726587 -0.006292468 0.001123158 12 6 -0.004664783 0.006239617 -0.001556978 13 6 0.004683760 -0.003088526 0.000885536 14 6 -0.000007219 -0.000011603 -0.000005859 15 6 0.000002426 0.000009602 0.000016240 16 6 0.000009804 0.000001576 -0.000014471 17 6 -0.000007615 -0.000012679 0.000001156 18 6 -0.000000217 0.000010041 0.000010103 19 6 0.000003080 0.000003462 -0.000006197 20 1 -0.000002961 0.000001167 0.000000249 21 1 -0.000002250 0.000000437 -0.000000999 22 1 0.000003141 -0.000000351 -0.000000004 23 1 0.000003863 -0.000003891 0.000001059 24 1 0.000003957 -0.000007311 0.000003008 25 1 -0.000003130 -0.000000717 -0.000001538 26 1 0.000000236 -0.000001221 -0.000006677 27 1 -0.000004949 -0.000004448 0.000004282 28 1 0.000002993 0.000003868 0.000000791 29 1 0.000004211 0.000004792 0.000000302 30 1 0.000002053 0.000004730 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292468 RMS 0.001456176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005941795 RMS 0.000697138 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-07 DEPred=-2.44D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.85D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00117 0.00151 0.00777 0.01794 0.01884 Eigenvalues --- 0.02009 0.02037 0.02053 0.02064 0.02104 Eigenvalues --- 0.02119 0.02130 0.02141 0.02161 0.02184 Eigenvalues --- 0.02196 0.02300 0.02331 0.02386 0.02480 Eigenvalues --- 0.02577 0.02625 0.02709 0.02808 0.02875 Eigenvalues --- 0.02974 0.12842 0.13094 0.13597 0.14234 Eigenvalues --- 0.14771 0.15086 0.15496 0.15638 0.15902 Eigenvalues --- 0.15976 0.15997 0.16008 0.16036 0.16121 Eigenvalues --- 0.16388 0.19260 0.20762 0.21681 0.21956 Eigenvalues --- 0.22068 0.22300 0.22463 0.23111 0.23495 Eigenvalues --- 0.24844 0.26189 0.33547 0.34517 0.34850 Eigenvalues --- 0.35014 0.35056 0.35081 0.35088 0.35153 Eigenvalues --- 0.35173 0.35185 0.35204 0.35208 0.35261 Eigenvalues --- 0.35305 0.35400 0.35830 0.37790 0.39045 Eigenvalues --- 0.40249 0.41723 0.42311 0.42350 0.44625 Eigenvalues --- 0.44897 0.45410 0.45749 0.46952 0.47102 Eigenvalues --- 0.47940 0.56750 0.599921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.26160568D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99684 0.00316 Iteration 1 RMS(Cart)= 0.00040145 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 0.00001 0.00000 0.00002 0.00002 2.63411 R2 2.63646 -0.00001 0.00000 -0.00002 -0.00002 2.63644 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65778 -0.00001 0.00000 -0.00002 -0.00002 2.65776 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66089 0.00001 0.00000 0.00002 0.00002 2.66091 R7 2.77680 0.00000 0.00000 -0.00001 -0.00001 2.77679 R8 2.62960 -0.00001 0.00000 -0.00003 -0.00003 2.62957 R9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05261 R10 2.64246 0.00001 0.00000 0.00002 0.00002 2.64248 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.54226 0.00000 0.00000 0.00000 0.00000 2.54226 R14 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R15 2.79262 0.00000 0.00000 -0.00002 -0.00002 2.79260 R16 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R17 2.54224 0.00000 0.00000 0.00000 0.00000 2.54224 R18 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R19 2.77680 0.00000 0.00000 -0.00001 -0.00001 2.77680 R20 2.06095 0.00000 0.00000 0.00001 0.00001 2.06096 R21 2.66080 0.00001 0.00000 0.00002 0.00002 2.66082 R22 2.65780 0.00000 0.00000 -0.00001 -0.00001 2.65779 R23 2.62968 -0.00001 0.00000 -0.00002 -0.00002 2.62966 R24 2.05268 0.00000 0.00000 -0.00001 -0.00001 2.05267 R25 2.64239 0.00001 0.00000 0.00002 0.00002 2.64241 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63407 0.00001 0.00000 0.00001 0.00001 2.63408 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A2 2.08998 0.00000 0.00000 -0.00001 -0.00001 2.08998 A3 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A4 2.11695 0.00000 0.00000 0.00000 0.00000 2.11695 A5 2.08901 0.00000 0.00000 -0.00001 -0.00001 2.08900 A6 2.07721 0.00000 0.00000 0.00001 0.00001 2.07722 A7 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 A8 2.07326 0.00000 0.00000 0.00001 0.00001 2.07327 A9 2.15302 0.00000 0.00000 -0.00001 -0.00001 2.15302 A10 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A11 2.09149 0.00000 0.00000 -0.00001 -0.00001 2.09149 A12 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A13 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A14 2.08687 0.00000 0.00000 0.00002 0.00002 2.08689 A15 2.09400 0.00000 0.00000 -0.00002 -0.00002 2.09398 A16 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A17 2.10040 0.00000 0.00000 0.00001 0.00001 2.10041 A18 2.09861 0.00000 0.00000 -0.00001 -0.00001 2.09860 A19 2.22257 0.00001 0.00000 0.00004 0.00004 2.22261 A20 2.00361 -0.00001 0.00000 -0.00003 -0.00003 2.00359 A21 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 A22 2.15902 0.00009 0.00000 0.00001 0.00000 2.15903 A23 2.08339 0.00031 0.00000 0.00001 0.00001 2.08340 A24 2.03431 -0.00010 0.00000 -0.00004 -0.00004 2.03427 A25 2.15876 0.00010 0.00000 0.00000 0.00000 2.15875 A26 2.03480 -0.00010 0.00000 -0.00004 -0.00004 2.03476 A27 2.08321 0.00031 0.00000 0.00003 0.00003 2.08324 A28 2.22229 0.00002 0.00000 0.00008 0.00008 2.22237 A29 2.05727 -0.00001 0.00000 -0.00004 -0.00004 2.05723 A30 2.00361 -0.00001 0.00000 -0.00003 -0.00003 2.00358 A31 2.15297 0.00001 0.00000 0.00002 0.00002 2.15300 A32 2.07331 -0.00001 0.00000 -0.00002 -0.00002 2.07329 A33 2.05691 0.00000 0.00000 -0.00001 -0.00001 2.05690 A34 2.11029 0.00000 0.00000 0.00000 0.00000 2.11029 A35 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A36 2.08122 0.00000 0.00000 0.00000 0.00000 2.08123 A37 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A38 2.08685 0.00000 0.00000 0.00001 0.00001 2.08685 A39 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A40 2.08410 0.00000 0.00000 0.00000 0.00000 2.08410 A41 2.09868 0.00000 0.00000 -0.00001 -0.00001 2.09867 A42 2.10039 0.00000 0.00000 0.00001 0.00001 2.10040 A43 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A44 2.09751 0.00000 0.00000 0.00001 0.00001 2.09753 A45 2.08993 0.00000 0.00000 -0.00001 -0.00001 2.08992 A46 2.11694 0.00000 0.00000 0.00001 0.00001 2.11695 A47 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 A48 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 D1 -0.00384 0.00000 0.00000 -0.00001 -0.00001 -0.00385 D2 -3.13988 0.00000 0.00000 -0.00004 -0.00004 -3.13992 D3 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D4 0.00311 0.00000 0.00000 -0.00002 -0.00002 0.00309 D5 -0.00251 0.00000 0.00000 0.00002 0.00002 -0.00250 D6 -3.13892 0.00000 0.00000 0.00001 0.00001 -3.13891 D7 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D8 0.00127 0.00000 0.00000 -0.00001 -0.00001 0.00127 D9 0.00951 0.00000 0.00000 -0.00001 -0.00001 0.00950 D10 -3.13055 0.00000 0.00000 -0.00002 -0.00001 -3.13056 D11 -3.13760 0.00000 0.00000 0.00002 0.00002 -3.13757 D12 0.00553 0.00000 0.00000 0.00002 0.00002 0.00554 D13 -0.00907 0.00000 0.00000 0.00001 0.00001 -0.00906 D14 3.12023 0.00000 0.00000 0.00002 0.00002 3.12026 D15 3.13091 0.00000 0.00000 0.00002 0.00002 3.13093 D16 -0.02297 0.00000 0.00000 0.00003 0.00003 -0.02293 D17 2.99770 0.00000 0.00000 0.00029 0.00029 2.99800 D18 -0.13964 0.00000 0.00000 0.00018 0.00018 -0.13946 D19 -0.14227 0.00000 0.00000 0.00028 0.00029 -0.14198 D20 3.00357 0.00000 0.00000 0.00017 0.00017 3.00375 D21 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D22 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D23 -3.12637 0.00000 0.00000 -0.00002 -0.00002 -3.12638 D24 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D25 0.00292 0.00000 0.00000 -0.00001 -0.00001 0.00291 D26 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D27 -3.13289 0.00000 0.00000 -0.00002 -0.00002 -3.13292 D28 0.00352 0.00000 0.00000 -0.00002 -0.00002 0.00350 D29 -3.08145 -0.00149 0.00000 0.00006 0.00006 -3.08139 D30 -0.06612 0.00149 0.00000 -0.00013 -0.00013 -0.06625 D31 0.05578 -0.00149 0.00000 0.00017 0.00017 0.05595 D32 3.07111 0.00149 0.00000 -0.00001 -0.00001 3.07109 D33 1.94779 0.00594 0.00000 0.00000 0.00000 1.94779 D34 -1.07122 0.00301 0.00000 0.00017 0.00017 -1.07105 D35 -1.07081 0.00301 0.00000 0.00018 0.00018 -1.07063 D36 2.19337 0.00007 0.00000 0.00035 0.00035 2.19372 D37 -3.08293 -0.00149 0.00000 0.00006 0.00006 -3.08287 D38 0.05398 -0.00149 0.00000 0.00015 0.00015 0.05413 D39 -0.06713 0.00149 0.00000 -0.00012 -0.00012 -0.06725 D40 3.06978 0.00149 0.00000 -0.00003 -0.00003 3.06975 D41 -0.15325 0.00000 -0.00002 0.00032 0.00031 -0.15294 D42 2.98770 0.00000 -0.00002 0.00036 0.00035 2.98805 D43 2.99290 0.00000 -0.00001 0.00023 0.00022 2.99312 D44 -0.14933 0.00000 -0.00001 0.00027 0.00026 -0.14907 D45 3.13154 0.00000 0.00000 0.00007 0.00007 3.13160 D46 -0.02303 0.00000 0.00000 0.00000 -0.00001 -0.02304 D47 -0.00942 0.00000 0.00000 0.00003 0.00003 -0.00940 D48 3.11919 0.00000 0.00000 -0.00004 -0.00005 3.11915 D49 -3.13093 0.00000 0.00000 -0.00006 -0.00006 -3.13099 D50 0.00561 0.00000 0.00000 -0.00001 -0.00001 0.00560 D51 0.01005 0.00000 0.00000 -0.00002 -0.00002 0.01003 D52 -3.13659 0.00000 0.00000 0.00003 0.00003 -3.13656 D53 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D54 3.13883 0.00000 0.00000 -0.00003 -0.00003 3.13880 D55 -3.12568 0.00000 0.00000 0.00006 0.00006 -3.12562 D56 0.01013 0.00000 0.00000 0.00004 0.00004 0.01018 D57 0.00309 0.00000 0.00000 -0.00002 -0.00002 0.00308 D58 3.13930 0.00000 0.00000 -0.00003 -0.00003 3.13927 D59 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D60 0.00351 0.00000 0.00000 -0.00001 -0.00001 0.00350 D61 -0.00250 0.00000 0.00000 0.00003 0.00003 -0.00247 D62 3.13724 0.00000 0.00000 -0.00002 -0.00003 3.13721 D63 -3.13870 0.00000 0.00000 0.00004 0.00004 -3.13866 D64 0.00104 0.00000 0.00000 -0.00001 -0.00002 0.00102 D65 -0.00422 0.00000 0.00000 -0.00001 -0.00001 -0.00423 D66 -3.14073 0.00000 0.00000 -0.00005 -0.00006 -3.14079 D67 3.13922 0.00000 0.00000 0.00004 0.00004 3.13926 D68 0.00271 0.00000 0.00000 0.00000 0.00000 0.00270 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.615503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4694 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3453 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0906 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4778 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0907 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3453 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0908 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4694 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.408 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4064 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0753 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7473 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1773 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2925 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6915 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0153 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8518 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7891 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3591 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9114 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8337 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2512 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4527 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.569 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9774 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4139 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3441 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2413 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3437 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7987 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8572 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7029 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3695 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 116.5572 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.6876 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.5855 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3592 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.3279 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.873 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7986 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3563 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7916 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.852 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9106 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.84 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2453 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4555 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5674 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9762 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.41 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2456 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3437 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0773 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1787 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7439 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.292 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0149 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2201 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9019 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8599 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.178 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1441 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8468 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7756 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0729 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.545 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3673 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7711 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3167 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5198 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.7762 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.3881 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3158 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 171.7557 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.0009 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -8.1515 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.092 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1724 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8428 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.1277 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5428 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1675 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8706 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5016 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2015 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -176.5543 -DE/DX = -0.0015 ! ! D30 D(3,10,11,27) -3.7886 -DE/DX = 0.0015 ! ! D31 D(28,10,11,12) 3.1957 -DE/DX = -0.0015 ! ! D32 D(28,10,11,27) 175.9615 -DE/DX = 0.0015 ! ! D33 D(10,11,12,13) 111.6 -DE/DX = 0.0059 ! ! D34 D(10,11,12,26) -61.3764 -DE/DX = 0.003 ! ! D35 D(27,11,12,13) -61.3529 -DE/DX = 0.003 ! ! D36 D(27,11,12,26) 125.6707 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -176.6388 -DE/DX = -0.0015 ! ! D38 D(11,12,13,25) 3.093 -DE/DX = -0.0015 ! ! D39 D(26,12,13,14) -3.8464 -DE/DX = 0.0015 ! ! D40 D(26,12,13,25) 175.8855 -DE/DX = 0.0015 ! ! D41 D(12,13,14,15) -8.7805 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 171.1828 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.4806 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.5561 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.4238 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.3198 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.5399 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.7166 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.3893 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3214 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.5761 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7133 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1723 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8415 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.0885 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.5806 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1773 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8689 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4905 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2011 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1431 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7506 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8343 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0594 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.242 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9508 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8639 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01823709 RMS(Int)= 0.00368700 Iteration 2 RMS(Cart)= 0.00014294 RMS(Int)= 0.00368648 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00368648 Iteration 1 RMS(Cart)= 0.00922362 RMS(Int)= 0.00186632 Iteration 2 RMS(Cart)= 0.00466838 RMS(Int)= 0.00208668 Iteration 3 RMS(Cart)= 0.00236387 RMS(Int)= 0.00233653 Iteration 4 RMS(Cart)= 0.00119725 RMS(Int)= 0.00248787 Iteration 5 RMS(Cart)= 0.00060646 RMS(Int)= 0.00256963 Iteration 6 RMS(Cart)= 0.00030722 RMS(Int)= 0.00261223 Iteration 7 RMS(Cart)= 0.00015563 RMS(Int)= 0.00263409 Iteration 8 RMS(Cart)= 0.00007884 RMS(Int)= 0.00264523 Iteration 9 RMS(Cart)= 0.00003994 RMS(Int)= 0.00265090 Iteration 10 RMS(Cart)= 0.00002023 RMS(Int)= 0.00265377 Iteration 11 RMS(Cart)= 0.00001025 RMS(Int)= 0.00265523 Iteration 12 RMS(Cart)= 0.00000519 RMS(Int)= 0.00265597 Iteration 13 RMS(Cart)= 0.00000263 RMS(Int)= 0.00265634 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00265653 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00265663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446763 0.935780 -0.158710 2 6 0 0.519628 1.152477 1.216336 3 6 0 1.305063 0.330918 2.044749 4 6 0 2.028124 -0.714663 1.439179 5 6 0 1.956642 -0.931778 0.066563 6 6 0 1.164499 -0.109466 -0.740759 7 1 0 1.112852 -0.280810 -1.812526 8 1 0 2.526016 -1.743798 -0.378441 9 1 0 2.660670 -1.356338 2.045830 10 6 0 1.330826 0.600378 3.489025 11 6 0 1.890305 -0.156204 4.450539 12 6 0 1.822417 0.164790 5.891443 13 6 0 1.184354 -0.597912 6.797575 14 6 0 1.024844 -0.330253 8.233587 15 6 0 1.690396 0.713060 8.905286 16 6 0 1.492533 0.928076 10.265827 17 6 0 0.627817 0.105887 10.994958 18 6 0 -0.034480 -0.937305 10.347138 19 6 0 0.165137 -1.152049 8.984416 20 1 0 -0.355003 -1.966744 8.485493 21 1 0 -0.706285 -1.586538 10.902623 22 1 0 0.477501 0.275525 12.057657 23 1 0 2.019627 1.738364 10.763028 24 1 0 2.377965 1.354243 8.361146 25 1 0 0.721646 -1.522520 6.450485 26 1 0 2.249286 1.120469 6.198436 27 1 0 2.352625 -1.107784 4.185025 28 1 0 0.830657 1.521122 3.791517 29 1 0 -0.043794 1.968279 1.663790 30 1 0 -0.169955 1.584792 -0.775016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393922 0.000000 3 C 2.440854 1.406462 0.000000 4 C 2.788891 2.410691 1.408109 0.000000 5 C 2.412106 2.780487 2.435606 1.391519 0.000000 6 C 1.395158 2.416316 2.823606 2.421620 1.398376 7 H 2.158443 3.402974 3.910208 3.405810 2.160258 8 H 3.398781 3.867468 3.415702 2.147268 1.087010 9 H 3.874944 3.400923 2.164372 1.086226 2.143224 10 C 3.768293 2.475474 1.469423 2.533263 3.801631 11 C 4.951911 3.748529 2.523414 3.065804 4.452546 12 C 6.252296 4.952718 3.884882 4.542951 5.928719 13 C 7.161435 5.886931 4.844239 5.425678 6.783393 14 C 8.506919 7.189961 6.230360 6.878831 8.241988 15 C 9.151625 7.789976 6.881968 7.608889 8.994410 16 C 10.476863 9.104404 8.244869 8.994173 10.377834 17 C 11.185965 9.835064 8.978615 9.692629 11.057682 18 C 10.682363 9.383270 8.504847 9.146345 10.471620 19 C 9.382702 8.110460 7.187322 7.784126 9.098688 20 H 9.153673 7.958339 7.036921 7.543046 8.791658 21 H 11.403714 10.140474 9.283539 9.889081 11.177661 22 H 12.234235 10.876813 10.047201 10.776687 12.142149 23 H 11.063562 9.681559 8.860016 9.641139 11.024880 24 H 8.746004 7.385285 6.488080 7.233006 8.614146 25 H 7.056930 5.881559 4.815196 5.241441 6.529062 26 H 6.610333 5.273904 4.332212 5.105599 6.472807 27 H 5.164930 4.157135 2.783528 2.792761 4.141197 28 H 4.011769 2.619961 2.166297 3.459212 4.599983 29 H 2.151327 1.087746 2.155341 3.397274 3.868231 30 H 1.086918 2.151257 3.420374 3.875784 3.400558 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157786 2.488768 0.000000 9 H 3.399750 4.294114 2.458729 0.000000 10 C 4.292157 5.378703 4.677706 2.771288 0.000000 11 C 5.241999 6.312365 5.122853 2.795784 1.345341 12 C 6.670396 7.749399 6.591601 4.219625 2.490585 13 C 7.554168 8.616235 7.389744 5.033269 3.521911 14 C 8.978148 10.046621 8.855431 6.482061 4.844644 15 C 9.695323 10.779278 9.639605 7.230212 5.429353 16 C 11.060245 12.144636 11.023041 8.611123 6.786647 17 C 11.749955 12.822497 11.678128 9.292872 7.554983 18 C 11.183216 12.231304 11.056428 8.737913 7.159766 19 C 9.831822 10.873416 9.674037 7.376543 5.884654 20 H 9.533210 10.537845 9.323052 7.136956 5.864881 21 H 11.884861 12.910818 11.736051 9.477983 7.993364 22 H 12.822622 13.895869 12.764428 10.376217 8.617143 23 H 11.682586 12.768863 11.683929 9.272413 7.394631 24 H 9.298366 10.381595 9.273626 6.878254 5.040077 25 H 7.342127 8.364941 7.066749 4.815435 3.694326 26 H 7.130353 8.211613 7.178852 4.852622 2.907743 27 H 5.164458 6.179930 4.610835 2.175505 2.108627 28 H 4.828229 5.893377 5.560799 3.830946 1.090614 29 H 3.399831 4.298954 4.955214 4.302692 2.663121 30 H 2.156954 2.490480 4.301748 4.961841 4.626388 11 12 13 14 15 11 C 0.000000 12 C 1.477786 0.000000 13 C 2.490392 1.345330 0.000000 14 C 3.884684 2.523257 1.469427 0.000000 15 C 4.543165 3.066150 2.533214 1.408062 0.000000 16 C 5.928866 4.452714 3.801629 2.435595 1.391565 17 C 6.670231 5.241793 4.292212 2.823653 2.421665 18 C 6.251783 4.951353 3.768307 2.440856 2.788878 19 C 4.952166 3.747949 2.475509 1.406481 2.410665 20 H 4.959871 4.001711 2.663154 2.155351 3.397239 21 H 7.100530 5.879915 4.626372 3.420353 3.875769 22 H 7.749236 6.312151 5.378754 3.910251 3.405877 23 H 6.591936 5.123218 4.677679 3.415675 2.147288 24 H 4.220439 2.796938 2.771348 2.164424 1.086257 25 H 2.689306 2.090750 1.090628 2.166306 3.458662 26 H 2.194061 1.090772 2.108526 2.783108 2.793810 27 H 1.090753 2.193725 2.906930 4.331099 5.102439 28 H 2.090594 2.689408 3.694833 4.816356 5.248118 29 H 4.002516 4.960682 5.869364 7.041837 7.551308 30 H 5.880660 7.101242 7.996405 9.287081 9.895912 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.412058 1.395190 0.000000 19 C 2.780452 2.416351 1.393906 0.000000 20 H 3.868199 3.399875 2.151326 1.087749 0.000000 21 H 3.400528 2.157001 1.086917 2.151204 2.471938 22 H 2.160271 1.086601 2.158462 3.402991 4.298976 23 H 1.087016 2.157756 3.398753 3.867438 4.955185 24 H 2.143226 3.399761 3.874951 3.400966 4.302735 25 H 4.599621 4.828327 4.012245 2.620640 2.344732 26 H 4.141661 5.163831 5.163501 4.155682 4.641534 27 H 6.469980 7.129035 6.610520 5.274582 5.153939 28 H 6.535019 7.343949 7.054679 5.878346 5.966943 29 H 8.799850 9.538881 9.156584 7.960632 7.881427 30 H 11.184604 11.889318 11.405334 10.141455 9.919914 21 22 23 24 25 21 H 0.000000 22 H 2.490528 0.000000 23 H 4.301750 2.488798 0.000000 24 H 4.961844 4.294135 2.458656 0.000000 25 H 4.675962 5.893467 5.560228 3.830115 0.000000 26 H 6.180021 6.179290 4.611945 2.179110 3.063103 27 H 7.396774 8.210236 7.175066 4.847907 2.822128 28 H 7.911231 8.366917 7.075508 4.827372 4.042988 29 H 9.921273 10.543701 9.333097 7.148184 5.973611 30 H 12.112483 12.915529 11.744970 9.487597 7.915694 26 27 28 29 30 26 H 0.000000 27 H 3.004932 0.000000 28 H 2.822462 3.063067 0.000000 29 H 5.151700 4.643449 2.343467 0.000000 30 H 7.395766 6.181859 4.675308 2.471994 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3465899 0.1446886 0.1431800 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6311229246 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002924 0.003215 -0.000136 Rot= 1.000000 -0.000168 0.000001 -0.000011 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103680079 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014130 0.000026119 0.000013185 2 6 0.000012358 0.000001637 -0.000039590 3 6 -0.000169338 0.000007656 0.000147971 4 6 0.000006614 -0.000010669 -0.000027596 5 6 -0.000006822 0.000014385 0.000013835 6 6 0.000024296 -0.000023130 0.000002816 7 1 -0.000001515 -0.000001245 0.000006873 8 1 -0.000011917 0.000004403 -0.000000774 9 1 -0.000027116 -0.000007389 -0.000016727 10 6 0.004558902 0.002843985 -0.000634540 11 6 -0.003476167 -0.004749315 0.001720319 12 6 -0.003316535 0.004729663 -0.002037984 13 6 0.004485306 -0.002822424 0.001052028 14 6 -0.000137022 -0.000010722 -0.000137945 15 6 0.000026491 0.000034312 0.000020519 16 6 0.000011537 -0.000010299 -0.000008312 17 6 0.000008250 0.000008138 -0.000015699 18 6 0.000011845 -0.000025139 -0.000004601 19 6 -0.000006288 -0.000007327 0.000037763 20 1 -0.000005794 0.000019670 -0.000004445 21 1 0.000010810 0.000016518 -0.000007491 22 1 0.000001678 0.000004343 -0.000005130 23 1 -0.000002383 -0.000011858 0.000002138 24 1 -0.000036521 -0.000008578 0.000002123 25 1 -0.000065422 0.000063837 -0.000035729 26 1 -0.000931762 0.000342935 -0.000111031 27 1 -0.000936653 -0.000366651 0.000035846 28 1 -0.000059622 -0.000047786 0.000021372 29 1 0.000006698 -0.000004937 -0.000000098 30 1 0.000011961 -0.000010132 0.000010906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749315 RMS 0.001227995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005370385 RMS 0.000643776 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00117 0.00151 0.00777 0.01794 0.01884 Eigenvalues --- 0.02009 0.02032 0.02053 0.02064 0.02104 Eigenvalues --- 0.02119 0.02129 0.02141 0.02161 0.02183 Eigenvalues --- 0.02196 0.02300 0.02331 0.02386 0.02480 Eigenvalues --- 0.02576 0.02626 0.02709 0.02807 0.02870 Eigenvalues --- 0.02973 0.12844 0.13105 0.13615 0.14235 Eigenvalues --- 0.14776 0.15094 0.15499 0.15640 0.15903 Eigenvalues --- 0.15976 0.15997 0.16008 0.16037 0.16123 Eigenvalues --- 0.16389 0.19257 0.20761 0.21681 0.21956 Eigenvalues --- 0.22067 0.22298 0.22463 0.23111 0.23495 Eigenvalues --- 0.24844 0.26191 0.33546 0.34517 0.34850 Eigenvalues --- 0.35014 0.35056 0.35081 0.35088 0.35153 Eigenvalues --- 0.35173 0.35185 0.35204 0.35208 0.35261 Eigenvalues --- 0.35305 0.35400 0.35829 0.37790 0.39045 Eigenvalues --- 0.40249 0.41723 0.42311 0.42350 0.44625 Eigenvalues --- 0.44897 0.45410 0.45749 0.46952 0.47102 Eigenvalues --- 0.47940 0.56750 0.599921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.27282161D-04 EMin= 1.17207999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04314491 RMS(Int)= 0.00047636 Iteration 2 RMS(Cart)= 0.00106753 RMS(Int)= 0.00009964 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009964 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000230 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000245 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00002 0.00000 -0.00022 -0.00022 2.63391 R2 2.63647 0.00000 0.00000 0.00021 0.00021 2.63668 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R4 2.65783 0.00000 0.00000 0.00034 0.00034 2.65817 R5 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 R6 2.66094 0.00002 0.00000 0.00022 0.00022 2.66116 R7 2.77681 -0.00010 0.00000 -0.00136 -0.00136 2.77545 R8 2.62959 -0.00003 0.00000 -0.00003 -0.00003 2.62956 R9 2.05267 -0.00002 0.00000 -0.00005 -0.00005 2.05262 R10 2.64255 -0.00004 0.00000 -0.00018 -0.00018 2.64237 R11 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05414 R12 2.05339 -0.00001 0.00000 -0.00003 -0.00003 2.05336 R13 2.54233 0.00011 0.00000 0.00161 0.00161 2.54394 R14 2.06096 -0.00001 0.00000 0.00009 0.00009 2.06106 R15 2.79261 -0.00072 0.00000 -0.00579 -0.00579 2.78682 R16 2.06123 -0.00009 0.00000 -0.00024 -0.00024 2.06098 R17 2.54231 0.00012 0.00000 0.00166 0.00166 2.54396 R18 2.06126 -0.00009 0.00000 -0.00030 -0.00030 2.06096 R19 2.77681 -0.00010 0.00000 -0.00139 -0.00139 2.77542 R20 2.06099 -0.00002 0.00000 0.00005 0.00005 2.06103 R21 2.66085 0.00002 0.00000 0.00028 0.00028 2.66113 R22 2.65786 0.00000 0.00000 0.00032 0.00032 2.65818 R23 2.62968 -0.00003 0.00000 -0.00009 -0.00009 2.62959 R24 2.05273 -0.00003 0.00000 -0.00010 -0.00010 2.05263 R25 2.64248 -0.00002 0.00000 -0.00009 -0.00009 2.64239 R26 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R27 2.63653 0.00000 0.00000 0.00016 0.00016 2.63669 R28 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R29 2.63410 -0.00002 0.00000 -0.00023 -0.00023 2.63387 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R31 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 A1 2.09569 0.00001 0.00000 0.00017 0.00017 2.09586 A2 2.08999 0.00000 0.00000 -0.00007 -0.00007 2.08992 A3 2.09751 -0.00001 0.00000 -0.00011 -0.00011 2.09740 A4 2.11696 0.00000 0.00000 -0.00002 -0.00002 2.11694 A5 2.08898 0.00000 0.00000 0.00007 0.00007 2.08905 A6 2.07723 0.00000 0.00000 -0.00005 -0.00005 2.07718 A7 2.05691 -0.00002 0.00000 -0.00022 -0.00022 2.05669 A8 2.07327 0.00006 0.00000 0.00058 0.00058 2.07385 A9 2.15300 -0.00003 0.00000 -0.00036 -0.00036 2.15264 A10 2.11028 0.00002 0.00000 0.00013 0.00013 2.11041 A11 2.09150 0.00000 0.00000 -0.00003 -0.00003 2.09146 A12 2.08134 -0.00002 0.00000 -0.00011 -0.00011 2.08123 A13 2.10230 0.00000 0.00000 0.00005 0.00005 2.10235 A14 2.08687 0.00000 0.00000 -0.00011 -0.00011 2.08676 A15 2.09400 -0.00001 0.00000 0.00006 0.00006 2.09405 A16 2.08418 0.00000 0.00000 -0.00011 -0.00011 2.08407 A17 2.10039 0.00001 0.00000 -0.00002 -0.00002 2.10037 A18 2.09860 0.00000 0.00000 0.00013 0.00013 2.09874 A19 2.22261 0.00004 0.00000 -0.00087 -0.00088 2.22174 A20 2.00357 -0.00001 0.00000 0.00051 0.00051 2.00408 A21 2.05700 -0.00004 0.00000 0.00037 0.00037 2.05737 A22 2.15988 0.00001 0.00000 -0.00065 -0.00115 2.15874 A23 2.08623 0.00015 0.00000 -0.00388 -0.00437 2.08186 A24 2.03344 0.00001 0.00000 -0.00013 -0.00064 2.03281 A25 2.15961 -0.00004 0.00000 -0.00151 -0.00199 2.15762 A26 2.03393 0.00005 0.00000 0.00041 -0.00008 2.03385 A27 2.08605 0.00016 0.00000 -0.00345 -0.00393 2.08212 A28 2.22237 0.00006 0.00000 -0.00026 -0.00026 2.22211 A29 2.05725 -0.00006 0.00000 -0.00002 -0.00002 2.05723 A30 2.00356 0.00000 0.00000 0.00029 0.00029 2.00384 A31 2.15298 -0.00003 0.00000 -0.00022 -0.00022 2.15276 A32 2.07330 0.00004 0.00000 0.00025 0.00025 2.07354 A33 2.05691 0.00000 0.00000 -0.00003 -0.00003 2.05689 A34 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A35 2.09161 -0.00001 0.00000 -0.00016 -0.00016 2.09145 A36 2.08123 0.00001 0.00000 0.00017 0.00017 2.08140 A37 2.10235 0.00000 0.00000 -0.00001 -0.00001 2.10234 A38 2.08683 0.00001 0.00000 0.00006 0.00006 2.08689 A39 2.09399 -0.00001 0.00000 -0.00005 -0.00005 2.09394 A40 2.08411 0.00001 0.00000 0.00006 0.00006 2.08418 A41 2.09868 -0.00001 0.00000 0.00003 0.00003 2.09871 A42 2.10038 0.00000 0.00000 -0.00009 -0.00009 2.10029 A43 2.09572 0.00000 0.00000 0.00007 0.00007 2.09579 A44 2.09754 0.00000 0.00000 -0.00017 -0.00017 2.09737 A45 2.08992 0.00000 0.00000 0.00009 0.00009 2.09002 A46 2.11696 -0.00001 0.00000 -0.00009 -0.00009 2.11687 A47 2.07722 0.00000 0.00000 -0.00016 -0.00016 2.07706 A48 2.08900 0.00001 0.00000 0.00025 0.00025 2.08925 D1 -0.00385 0.00001 0.00000 -0.00036 -0.00036 -0.00421 D2 -3.13992 0.00000 0.00000 -0.00020 -0.00020 -3.14012 D3 3.13916 0.00000 0.00000 -0.00021 -0.00021 3.13894 D4 0.00309 -0.00001 0.00000 -0.00005 -0.00005 0.00303 D5 -0.00250 0.00000 0.00000 -0.00003 -0.00003 -0.00253 D6 -3.13891 0.00000 0.00000 0.00027 0.00027 -3.13864 D7 3.13768 0.00000 0.00000 -0.00018 -0.00018 3.13749 D8 0.00127 0.00000 0.00000 0.00012 0.00012 0.00139 D9 0.00951 -0.00001 0.00000 0.00057 0.00057 0.01008 D10 -3.13056 -0.00002 0.00000 0.00041 0.00041 -3.13016 D11 -3.13757 0.00000 0.00000 0.00041 0.00041 -3.13716 D12 0.00554 -0.00001 0.00000 0.00025 0.00025 0.00579 D13 -0.00906 0.00000 0.00000 -0.00041 -0.00041 -0.00947 D14 3.12026 0.00001 0.00000 -0.00159 -0.00159 3.11867 D15 3.13093 0.00002 0.00000 -0.00023 -0.00023 3.13070 D16 -0.02293 0.00002 0.00000 -0.00141 -0.00141 -0.02435 D17 2.99800 -0.00001 0.00000 -0.00675 -0.00675 2.99125 D18 -0.13946 0.00007 0.00000 -0.00928 -0.00928 -0.14874 D19 -0.14198 -0.00002 0.00000 -0.00692 -0.00692 -0.14890 D20 3.00375 0.00006 0.00000 -0.00946 -0.00946 2.99429 D21 0.00300 0.00000 0.00000 0.00003 0.00003 0.00303 D22 3.13886 0.00000 0.00000 -0.00041 -0.00041 3.13845 D23 -3.12638 0.00000 0.00000 0.00120 0.00120 -3.12518 D24 0.00947 0.00000 0.00000 0.00076 0.00076 0.01023 D25 0.00291 0.00000 0.00000 0.00020 0.00020 0.00311 D26 3.13933 0.00000 0.00000 -0.00011 -0.00011 3.13922 D27 -3.13292 0.00000 0.00000 0.00064 0.00064 -3.13228 D28 0.00350 0.00000 0.00000 0.00034 0.00034 0.00383 D29 -3.09722 -0.00104 0.00000 0.03205 0.03200 -3.06522 D30 -0.05043 0.00119 0.00000 -0.02858 -0.02853 -0.07895 D31 0.04013 -0.00112 0.00000 0.03466 0.03460 0.07473 D32 3.08692 0.00111 0.00000 -0.02598 -0.02592 3.06100 D33 2.01062 0.00537 0.00000 0.00000 0.00000 2.01062 D34 -1.03924 0.00319 0.00000 0.05804 0.05806 -0.98118 D35 -1.03881 0.00319 0.00000 0.05913 0.05915 -0.97966 D36 2.19452 0.00101 0.00000 0.11718 0.11721 2.31172 D37 -3.09869 -0.00106 0.00000 0.03132 0.03127 -3.06742 D38 0.03830 -0.00113 0.00000 0.03537 0.03532 0.07362 D39 -0.05142 0.00118 0.00000 -0.02816 -0.02811 -0.07953 D40 3.08557 0.00111 0.00000 -0.02411 -0.02406 3.06151 D41 -0.15294 -0.00001 0.00000 0.00707 0.00707 -0.14588 D42 2.98805 0.00000 0.00000 0.00678 0.00678 2.99483 D43 2.99312 0.00006 0.00000 0.00312 0.00312 2.99625 D44 -0.14907 0.00008 0.00000 0.00284 0.00284 -0.14623 D45 3.13160 0.00002 0.00000 0.00020 0.00020 3.13180 D46 -0.02304 0.00003 0.00000 0.00027 0.00027 -0.02277 D47 -0.00940 0.00001 0.00000 0.00048 0.00048 -0.00892 D48 3.11915 0.00001 0.00000 0.00055 0.00055 3.11969 D49 -3.13099 -0.00002 0.00000 -0.00016 -0.00016 -3.13115 D50 0.00560 -0.00002 0.00000 -0.00003 -0.00003 0.00557 D51 0.01004 -0.00001 0.00000 -0.00042 -0.00042 0.00961 D52 -3.13656 0.00000 0.00000 -0.00030 -0.00030 -3.13686 D53 0.00300 0.00000 0.00000 -0.00027 -0.00027 0.00274 D54 3.13880 0.00000 0.00000 -0.00008 -0.00008 3.13872 D55 -3.12562 -0.00001 0.00000 -0.00033 -0.00033 -3.12595 D56 0.01018 0.00000 0.00000 -0.00014 -0.00014 0.01003 D57 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00306 D58 3.13927 0.00000 0.00000 0.00013 0.00013 3.13941 D59 -3.13270 0.00000 0.00000 -0.00020 -0.00020 -3.13290 D60 0.00350 0.00000 0.00000 -0.00005 -0.00005 0.00345 D61 -0.00247 0.00000 0.00000 0.00007 0.00007 -0.00240 D62 3.13721 0.00000 0.00000 0.00018 0.00018 3.13739 D63 -3.13866 -0.00001 0.00000 -0.00008 -0.00008 -3.13874 D64 0.00102 0.00000 0.00000 0.00003 0.00003 0.00105 D65 -0.00423 0.00001 0.00000 0.00016 0.00016 -0.00407 D66 -3.14079 0.00000 0.00000 0.00003 0.00003 -3.14076 D67 3.13926 0.00001 0.00000 0.00005 0.00005 3.13931 D68 0.00270 0.00000 0.00000 -0.00008 -0.00008 0.00262 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.165993 0.001800 NO RMS Displacement 0.043643 0.001200 NO Predicted change in Energy=-1.172601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436601 0.946044 -0.134096 2 6 0 0.541022 1.170228 1.237595 3 6 0 1.324911 0.337352 2.056423 4 6 0 2.013925 -0.727111 1.443829 5 6 0 1.910978 -0.951506 0.074400 6 6 0 1.120581 -0.118012 -0.722939 7 1 0 1.044350 -0.294995 -1.792306 8 1 0 2.454760 -1.777952 -0.376003 9 1 0 2.645600 -1.377392 2.042122 10 6 0 1.384843 0.614640 3.497470 11 6 0 1.941374 -0.152706 4.453342 12 6 0 1.875412 0.158314 5.893384 13 6 0 1.232394 -0.609349 6.793103 14 6 0 1.041983 -0.334998 8.223321 15 6 0 1.671899 0.728495 8.898041 16 6 0 1.445948 0.949006 10.253269 17 6 0 0.587793 0.112732 10.973992 18 6 0 -0.039543 -0.950159 10.323214 19 6 0 0.188123 -1.170538 8.965923 20 1 0 -0.304731 -2.000503 8.464503 21 1 0 -0.705918 -1.610182 10.872422 22 1 0 0.415372 0.286805 12.032603 23 1 0 1.945748 1.774863 10.753012 24 1 0 2.353644 1.381226 8.360449 25 1 0 0.794535 -1.545399 6.444374 26 1 0 2.256349 1.133430 6.199118 27 1 0 2.346480 -1.129079 4.184924 28 1 0 0.918497 1.551974 3.803208 29 1 0 0.003969 2.000800 1.690247 30 1 0 -0.178225 1.603971 -0.742744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393808 0.000000 3 C 2.440896 1.406643 0.000000 4 C 2.788771 2.410781 1.408223 0.000000 5 C 2.412042 2.780567 2.435784 1.391505 0.000000 6 C 1.395270 2.416432 2.823821 2.421559 1.398281 7 H 2.158518 3.403017 3.910409 3.405785 2.160241 8 H 3.398770 3.867539 3.415811 2.147182 1.087004 9 H 3.874784 3.401011 2.164433 1.086201 2.143123 10 C 3.767926 2.475428 1.468706 2.532485 3.800926 11 C 4.951382 3.748622 2.522975 3.064698 4.451307 12 C 6.246696 4.947821 3.880383 4.538910 5.923980 13 C 7.144131 5.874398 4.831246 5.407346 6.761546 14 C 8.476672 7.163590 6.209889 6.860024 8.218280 15 C 9.118815 7.756058 6.861568 7.602700 8.985332 16 C 10.436290 9.063675 8.220526 8.985444 10.365209 17 C 11.140327 9.793768 8.950800 9.672807 11.031070 18 C 10.638497 9.347810 8.476983 9.116466 10.432771 19 C 9.346229 8.082745 7.162905 7.753198 9.059546 20 H 9.119627 7.937066 7.013186 7.502503 8.740914 21 H 11.357072 10.105217 9.254133 9.852701 11.130106 22 H 12.184564 10.831824 10.017683 10.756650 12.114820 23 H 11.022413 9.637530 8.836432 9.639783 11.021209 24 H 8.719044 7.352901 6.472148 7.238793 8.619524 25 H 7.043555 5.877877 4.804182 5.211714 6.494283 26 H 6.592132 5.249801 4.320097 5.112060 6.479075 27 H 5.158266 4.151293 2.779305 2.790300 4.137342 28 H 4.012697 2.621180 2.166042 3.458447 4.599612 29 H 2.151257 1.087736 2.155466 3.397372 3.868300 30 H 1.086891 2.151091 3.420392 3.875637 3.400434 6 7 8 9 10 6 C 0.000000 7 H 1.086591 0.000000 8 H 2.157731 2.488842 0.000000 9 H 3.399601 4.293998 2.458494 0.000000 10 C 4.291675 5.378207 4.676860 2.770513 0.000000 11 C 5.241068 6.311341 5.121286 2.794598 1.346194 12 C 6.664973 7.743771 6.587107 4.217085 2.487829 13 C 7.532915 8.593220 7.365860 5.015861 3.518889 14 C 8.949236 10.015707 8.833256 6.470347 4.832497 15 C 9.673871 10.757549 9.638622 7.237850 5.409392 16 C 11.032749 12.116300 11.019774 8.618250 6.764344 17 C 11.711332 12.780965 11.656871 9.286191 7.535620 18 C 11.138036 12.181539 11.017260 8.716020 7.146205 19 C 9.790370 10.827705 9.632143 7.349898 5.875625 20 H 9.486009 10.484794 9.263847 7.095047 5.862170 21 H 11.832796 12.852568 11.685251 9.447808 7.981918 22 H 12.781434 13.851434 12.743462 10.370785 8.596269 23 H 11.660246 12.746837 11.693441 9.290108 7.369099 24 H 9.288493 10.373158 9.290652 6.900469 5.017449 25 H 7.315335 8.334796 7.023387 4.778545 3.701145 26 H 7.125374 8.208058 7.193590 4.871998 2.885753 27 H 5.158702 6.174020 4.608125 2.177782 2.106632 28 H 4.828633 5.893803 5.560064 3.829555 1.090664 29 H 3.399948 4.298982 4.955273 4.302814 2.663514 30 H 2.156968 2.490451 4.301688 4.961652 4.626162 11 12 13 14 15 11 C 0.000000 12 C 1.474722 0.000000 13 C 2.487098 1.346207 0.000000 14 C 3.880061 2.523205 1.468689 0.000000 15 C 4.539215 3.065042 2.532539 1.408211 0.000000 16 C 5.924388 4.451767 3.800899 2.435682 1.391518 17 C 6.664946 5.241433 4.291473 2.823640 2.421574 18 C 6.246227 4.951682 3.767713 2.440835 2.788912 19 C 4.947045 3.748771 2.475193 1.406649 2.410917 20 H 4.954669 4.003019 2.663013 2.155391 3.397417 21 H 7.094855 5.880617 4.625966 3.420378 3.875771 22 H 7.743839 6.311754 5.378009 3.910232 3.405793 23 H 6.587972 5.121929 4.676989 3.415794 2.147277 24 H 4.217629 2.794750 2.770590 2.164413 1.086205 25 H 2.686828 2.091536 1.090652 2.165860 3.458445 26 H 2.191139 1.090614 2.106795 2.779993 2.791010 27 H 1.090626 2.190462 2.883384 4.317514 5.110686 28 H 2.091622 2.688272 3.702609 4.807630 5.215654 29 H 4.003226 4.956149 5.861829 7.015303 7.506866 30 H 5.880300 7.095459 7.979825 9.254125 9.855665 16 17 18 19 20 16 C 0.000000 17 C 1.398294 0.000000 18 C 2.412137 1.395277 0.000000 19 C 2.780621 2.416373 1.393785 0.000000 20 H 3.868354 3.399984 2.151361 1.087735 0.000000 21 H 3.400488 2.156950 1.086883 2.151124 2.472120 22 H 2.160237 1.086595 2.158481 3.402943 4.299031 23 H 1.087006 2.157673 3.398802 3.867599 4.955332 24 H 2.143244 3.399693 3.874938 3.401115 4.302775 25 H 4.599357 4.827999 4.011907 2.620394 2.344445 26 H 4.138466 5.159973 5.159518 4.152233 4.638171 27 H 6.477207 7.122255 6.588150 5.245777 5.109118 28 H 6.499620 7.321265 7.049041 5.882103 5.986989 29 H 8.747052 9.491763 9.123495 7.938939 7.873770 30 H 11.134596 11.836067 11.357739 10.103975 9.888459 21 22 23 24 25 21 H 0.000000 22 H 2.490356 0.000000 23 H 4.301641 2.488718 0.000000 24 H 4.961799 4.294109 2.458798 0.000000 25 H 4.675806 5.893135 5.560017 3.829791 0.000000 26 H 6.175937 6.175396 4.609323 2.177664 3.061565 27 H 7.366900 8.204875 7.192583 4.872032 2.772539 28 H 7.912758 8.341266 7.028848 4.780925 4.072449 29 H 9.892192 10.491490 9.271206 7.099045 5.983498 30 H 12.063222 12.856779 11.691573 9.451354 7.906925 26 27 28 29 30 26 H 0.000000 27 H 3.030520 0.000000 28 H 2.775863 3.061517 0.000000 29 H 5.114242 4.637555 2.345722 0.000000 30 H 7.371432 6.174594 4.676664 2.471864 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3007768 0.1456545 0.1439305 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2298044321 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005972 -0.000046 0.000148 Rot= 1.000000 -0.000020 0.000027 -0.000113 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103791164 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006322 -0.000022624 -0.000031372 2 6 0.000015697 -0.000003262 0.000033559 3 6 -0.000041934 0.000039056 0.000006752 4 6 0.000015422 -0.000033902 -0.000046879 5 6 0.000019135 -0.000012253 0.000050667 6 6 -0.000021669 0.000038721 -0.000001192 7 1 0.000001660 -0.000001080 0.000001178 8 1 -0.000011239 -0.000001169 -0.000005686 9 1 -0.000007456 0.000003333 0.000004124 10 6 0.005791206 0.003535382 -0.000597475 11 6 -0.005878779 -0.007134114 0.001472204 12 6 -0.005697403 0.007120250 -0.002009053 13 6 0.005721978 -0.003533619 0.001129612 14 6 -0.000024540 -0.000027407 -0.000033233 15 6 -0.000007127 0.000037285 0.000053546 16 6 0.000024397 0.000020164 -0.000052176 17 6 -0.000037556 -0.000053587 0.000003369 18 6 0.000003381 0.000031312 0.000039592 19 6 0.000014714 0.000010082 -0.000018800 20 1 -0.000001634 -0.000001025 0.000005768 21 1 -0.000002633 -0.000003729 -0.000003372 22 1 0.000005793 0.000002977 -0.000000734 23 1 0.000002394 -0.000005696 0.000001231 24 1 0.000006275 -0.000014135 0.000016073 25 1 -0.000004636 -0.000003358 -0.000000021 26 1 0.000044221 -0.000026396 0.000006504 27 1 0.000047922 0.000016785 -0.000018975 28 1 0.000004443 0.000010583 -0.000002931 29 1 0.000009242 0.000007280 -0.000003963 30 1 0.000002403 0.000004144 0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134114 RMS 0.001724835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007149090 RMS 0.000838744 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-04 DEPred=-1.17D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.9379D-01 5.0544D-01 Trust test= 9.47D-01 RLast= 1.68D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00151 0.00828 0.01794 0.01884 Eigenvalues --- 0.02009 0.02043 0.02053 0.02064 0.02104 Eigenvalues --- 0.02119 0.02130 0.02141 0.02161 0.02184 Eigenvalues --- 0.02197 0.02301 0.02331 0.02387 0.02481 Eigenvalues --- 0.02580 0.02625 0.02710 0.02808 0.02879 Eigenvalues --- 0.02974 0.12840 0.13095 0.13603 0.14232 Eigenvalues --- 0.14767 0.15079 0.15495 0.15637 0.15902 Eigenvalues --- 0.15975 0.15997 0.16008 0.16035 0.16120 Eigenvalues --- 0.16390 0.19262 0.20763 0.21681 0.21956 Eigenvalues --- 0.22068 0.22301 0.22463 0.23107 0.23494 Eigenvalues --- 0.24844 0.26189 0.33542 0.34500 0.34850 Eigenvalues --- 0.35012 0.35054 0.35080 0.35088 0.35153 Eigenvalues --- 0.35173 0.35185 0.35202 0.35208 0.35259 Eigenvalues --- 0.35296 0.35399 0.35817 0.37773 0.39041 Eigenvalues --- 0.40247 0.41724 0.42311 0.42350 0.44626 Eigenvalues --- 0.44908 0.45410 0.45749 0.46952 0.47102 Eigenvalues --- 0.47940 0.56750 0.599921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02084696D-06 EMin= 1.17943142D-03 Quartic linear search produced a step of -0.03617. Iteration 1 RMS(Cart)= 0.00878476 RMS(Int)= 0.00002151 Iteration 2 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 0.00002 0.00001 0.00005 0.00006 2.63398 R2 2.63668 -0.00002 -0.00001 -0.00007 -0.00008 2.63660 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65817 -0.00002 -0.00001 -0.00003 -0.00004 2.65813 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66116 0.00003 -0.00001 0.00009 0.00008 2.66124 R7 2.77545 -0.00001 0.00005 -0.00007 -0.00003 2.77543 R8 2.62956 -0.00003 0.00000 -0.00010 -0.00010 2.62946 R9 2.05262 0.00000 0.00000 -0.00002 -0.00002 2.05260 R10 2.64237 0.00002 0.00001 0.00005 0.00006 2.64242 R11 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54394 0.00006 -0.00006 0.00013 0.00007 2.54401 R14 2.06106 0.00001 0.00000 0.00003 0.00003 2.06109 R15 2.78682 -0.00009 0.00021 -0.00054 -0.00033 2.78649 R16 2.06098 0.00001 0.00001 0.00004 0.00005 2.06103 R17 2.54396 0.00006 -0.00006 0.00012 0.00006 2.54403 R18 2.06096 -0.00001 0.00001 0.00001 0.00002 2.06099 R19 2.77542 0.00001 0.00005 -0.00007 -0.00002 2.77540 R20 2.06103 0.00000 0.00000 0.00003 0.00003 2.06106 R21 2.66113 0.00004 -0.00001 0.00007 0.00006 2.66119 R22 2.65818 0.00000 -0.00001 0.00004 0.00002 2.65821 R23 2.62959 -0.00003 0.00000 -0.00006 -0.00006 2.62953 R24 2.05263 -0.00001 0.00000 -0.00003 -0.00003 2.05260 R25 2.64239 0.00004 0.00000 0.00007 0.00007 2.64247 R26 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R27 2.63669 -0.00004 -0.00001 -0.00006 -0.00007 2.63662 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63387 0.00002 0.00001 0.00001 0.00002 2.63389 R30 2.05391 0.00000 0.00000 0.00000 0.00001 2.05392 R31 2.05552 0.00000 0.00000 -0.00001 -0.00001 2.05551 A1 2.09586 0.00000 -0.00001 -0.00001 -0.00002 2.09584 A2 2.08992 0.00000 0.00000 -0.00004 -0.00004 2.08988 A3 2.09740 0.00000 0.00000 0.00005 0.00005 2.09746 A4 2.11694 0.00000 0.00000 0.00005 0.00005 2.11699 A5 2.08905 0.00000 0.00000 -0.00006 -0.00006 2.08899 A6 2.07718 0.00000 0.00000 0.00001 0.00001 2.07720 A7 2.05669 0.00000 0.00001 -0.00007 -0.00006 2.05663 A8 2.07385 0.00000 -0.00002 -0.00011 -0.00013 2.07372 A9 2.15264 0.00000 0.00001 0.00018 0.00019 2.15283 A10 2.11041 0.00000 0.00000 0.00003 0.00002 2.11044 A11 2.09146 -0.00001 0.00000 0.00009 0.00009 2.09155 A12 2.08123 0.00001 0.00000 -0.00011 -0.00010 2.08113 A13 2.10235 0.00000 0.00000 0.00003 0.00003 2.10238 A14 2.08676 0.00001 0.00000 0.00002 0.00003 2.08679 A15 2.09405 -0.00001 0.00000 -0.00005 -0.00005 2.09400 A16 2.08407 0.00001 0.00000 -0.00002 -0.00002 2.08405 A17 2.10037 0.00000 0.00000 0.00004 0.00004 2.10041 A18 2.09874 -0.00001 0.00000 -0.00002 -0.00003 2.09871 A19 2.22174 0.00004 0.00003 0.00039 0.00042 2.22216 A20 2.00408 -0.00002 -0.00002 -0.00027 -0.00029 2.00379 A21 2.05737 -0.00001 -0.00001 -0.00011 -0.00013 2.05724 A22 2.15874 0.00020 0.00004 0.00054 0.00060 2.15934 A23 2.08186 0.00041 0.00016 -0.00035 -0.00018 2.08168 A24 2.03281 -0.00016 0.00002 -0.00013 -0.00009 2.03272 A25 2.15762 0.00020 0.00007 0.00027 0.00036 2.15798 A26 2.03385 -0.00017 0.00000 -0.00001 0.00001 2.03386 A27 2.08212 0.00042 0.00014 -0.00021 -0.00005 2.08207 A28 2.22211 0.00010 0.00001 0.00063 0.00064 2.22275 A29 2.05723 -0.00005 0.00000 -0.00033 -0.00033 2.05690 A30 2.00384 -0.00005 -0.00001 -0.00030 -0.00032 2.00353 A31 2.15276 0.00006 0.00001 0.00028 0.00029 2.15304 A32 2.07354 -0.00004 -0.00001 -0.00022 -0.00023 2.07331 A33 2.05689 -0.00002 0.00000 -0.00006 -0.00006 2.05683 A34 2.11027 0.00000 0.00000 0.00000 0.00000 2.11026 A35 2.09145 0.00001 0.00001 0.00005 0.00006 2.09150 A36 2.08140 -0.00001 -0.00001 -0.00005 -0.00005 2.08135 A37 2.10234 0.00001 0.00000 0.00002 0.00002 2.10236 A38 2.08689 0.00000 0.00000 0.00001 0.00001 2.08690 A39 2.09394 -0.00001 0.00000 -0.00003 -0.00003 2.09391 A40 2.08418 0.00000 0.00000 0.00002 0.00002 2.08419 A41 2.09871 0.00000 0.00000 -0.00001 -0.00001 2.09870 A42 2.10029 0.00001 0.00000 -0.00001 -0.00001 2.10028 A43 2.09579 0.00000 0.00000 -0.00004 -0.00005 2.09574 A44 2.09737 0.00001 0.00001 0.00001 0.00002 2.09739 A45 2.09002 0.00000 0.00000 0.00003 0.00003 2.09005 A46 2.11687 0.00002 0.00000 0.00007 0.00007 2.11694 A47 2.07706 0.00000 0.00001 -0.00005 -0.00004 2.07701 A48 2.08925 -0.00001 -0.00001 -0.00002 -0.00003 2.08922 D1 -0.00421 0.00000 0.00001 0.00023 0.00024 -0.00396 D2 -3.14012 0.00000 0.00001 -0.00020 -0.00020 -3.14031 D3 3.13894 0.00000 0.00001 0.00022 0.00022 3.13917 D4 0.00303 0.00000 0.00000 -0.00022 -0.00022 0.00281 D5 -0.00253 0.00000 0.00000 0.00022 0.00022 -0.00231 D6 -3.13864 0.00000 -0.00001 -0.00015 -0.00016 -3.13880 D7 3.13749 0.00000 0.00001 0.00024 0.00024 3.13774 D8 0.00139 0.00000 0.00000 -0.00013 -0.00014 0.00125 D9 0.01008 0.00000 -0.00002 -0.00061 -0.00064 0.00944 D10 -3.13016 0.00000 -0.00001 -0.00060 -0.00061 -3.13077 D11 -3.13716 0.00000 -0.00001 -0.00018 -0.00020 -3.13736 D12 0.00579 0.00000 -0.00001 -0.00016 -0.00017 0.00562 D13 -0.00947 0.00000 0.00001 0.00056 0.00058 -0.00889 D14 3.11867 0.00000 0.00006 0.00129 0.00135 3.12002 D15 3.13070 0.00000 0.00001 0.00054 0.00055 3.13125 D16 -0.02435 0.00000 0.00005 0.00127 0.00133 -0.02302 D17 2.99125 0.00001 0.00024 0.01009 0.01033 3.00158 D18 -0.14874 0.00001 0.00034 0.00921 0.00955 -0.13919 D19 -0.14890 0.00001 0.00025 0.01011 0.01036 -0.13854 D20 2.99429 0.00001 0.00034 0.00924 0.00958 3.00387 D21 0.00303 0.00000 0.00000 -0.00013 -0.00013 0.00291 D22 3.13845 0.00000 0.00001 0.00021 0.00023 3.13867 D23 -3.12518 0.00000 -0.00004 -0.00086 -0.00090 -3.12608 D24 0.01023 0.00000 -0.00003 -0.00052 -0.00055 0.00969 D25 0.00311 0.00000 -0.00001 -0.00027 -0.00028 0.00283 D26 3.13922 0.00000 0.00000 0.00010 0.00010 3.13932 D27 -3.13228 0.00000 -0.00002 -0.00061 -0.00064 -3.13291 D28 0.00383 0.00000 -0.00001 -0.00024 -0.00026 0.00358 D29 -3.06522 -0.00179 -0.00116 0.00033 -0.00082 -3.06604 D30 -0.07895 0.00181 0.00103 0.00080 0.00183 -0.07713 D31 0.07473 -0.00179 -0.00125 0.00123 -0.00002 0.07471 D32 3.06100 0.00181 0.00094 0.00170 0.00263 3.06363 D33 2.01062 0.00715 0.00000 0.00000 0.00000 2.01062 D34 -0.98118 0.00360 -0.00210 -0.00032 -0.00242 -0.98361 D35 -0.97966 0.00359 -0.00214 -0.00043 -0.00257 -0.98223 D36 2.31172 0.00004 -0.00424 -0.00076 -0.00500 2.30673 D37 -3.06742 -0.00179 -0.00113 0.00020 -0.00093 -3.06835 D38 0.07362 -0.00179 -0.00128 0.00058 -0.00070 0.07292 D39 -0.07953 0.00181 0.00102 0.00055 0.00157 -0.07797 D40 3.06151 0.00181 0.00087 0.00092 0.00179 3.06331 D41 -0.14588 0.00000 -0.00026 0.00620 0.00595 -0.13993 D42 2.99483 0.00001 -0.00025 0.00639 0.00615 3.00098 D43 2.99625 0.00001 -0.00011 0.00584 0.00573 3.00197 D44 -0.14623 0.00001 -0.00010 0.00603 0.00593 -0.14030 D45 3.13180 0.00000 -0.00001 0.00062 0.00061 3.13241 D46 -0.02277 0.00000 -0.00001 0.00065 0.00064 -0.02213 D47 -0.00892 0.00000 -0.00002 0.00043 0.00041 -0.00851 D48 3.11969 -0.00001 -0.00002 0.00046 0.00044 3.12013 D49 -3.13115 0.00000 0.00001 -0.00062 -0.00061 -3.13176 D50 0.00557 0.00000 0.00000 -0.00022 -0.00022 0.00535 D51 0.00961 0.00000 0.00002 -0.00044 -0.00042 0.00919 D52 -3.13686 0.00000 0.00001 -0.00004 -0.00003 -3.13689 D53 0.00274 0.00000 0.00001 -0.00013 -0.00012 0.00262 D54 3.13872 0.00000 0.00000 -0.00011 -0.00011 3.13861 D55 -3.12595 0.00001 0.00001 -0.00016 -0.00015 -3.12610 D56 0.01003 0.00000 0.00001 -0.00014 -0.00014 0.00989 D57 0.00306 0.00000 0.00000 -0.00018 -0.00018 0.00288 D58 3.13941 0.00000 0.00000 -0.00008 -0.00008 3.13932 D59 -3.13290 0.00000 0.00001 -0.00020 -0.00019 -3.13309 D60 0.00345 0.00000 0.00000 -0.00010 -0.00009 0.00335 D61 -0.00240 0.00000 0.00000 0.00017 0.00017 -0.00223 D62 3.13739 0.00000 -0.00001 -0.00001 -0.00001 3.13738 D63 -3.13874 0.00000 0.00000 0.00007 0.00007 -3.13867 D64 0.00105 0.00000 0.00000 -0.00011 -0.00011 0.00094 D65 -0.00407 0.00000 -0.00001 0.00014 0.00014 -0.00394 D66 -3.14076 0.00000 0.00000 -0.00026 -0.00026 -3.14102 D67 3.13931 0.00000 0.00000 0.00032 0.00032 3.13963 D68 0.00262 0.00000 0.00000 -0.00008 -0.00008 0.00254 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.030947 0.001800 NO RMS Displacement 0.008785 0.001200 NO Predicted change in Energy=-6.752868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445582 0.951922 -0.137401 2 6 0 0.548031 1.175497 1.234571 3 6 0 1.323283 0.336811 2.055649 4 6 0 2.005155 -0.733478 1.445121 5 6 0 1.904128 -0.957308 0.075512 6 6 0 1.122726 -0.117573 -0.724192 7 1 0 1.047938 -0.294258 -1.793709 8 1 0 2.442107 -1.788445 -0.373219 9 1 0 2.629224 -1.389326 2.045299 10 6 0 1.381922 0.614508 3.496657 11 6 0 1.939508 -0.151095 4.453365 12 6 0 1.873213 0.160347 5.893121 13 6 0 1.231608 -0.607693 6.793577 14 6 0 1.041649 -0.333973 8.223964 15 6 0 1.665216 0.734027 8.897527 16 6 0 1.440285 0.952875 10.253164 17 6 0 0.589410 0.110520 10.975510 18 6 0 -0.031808 -0.956606 10.325874 19 6 0 0.194842 -1.175299 8.968132 20 1 0 -0.293033 -2.008750 8.467637 21 1 0 -0.692451 -1.621340 10.876330 22 1 0 0.417849 0.283307 12.034471 23 1 0 1.935168 1.782221 10.752008 24 1 0 2.341206 1.391687 8.358706 25 1 0 0.794608 -1.544272 6.445149 26 1 0 2.254799 1.135258 6.198747 27 1 0 2.348452 -1.125985 4.185265 28 1 0 0.914004 1.551339 3.801591 29 1 0 0.016447 2.010484 1.685552 30 1 0 -0.162391 1.614598 -0.747778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393840 0.000000 3 C 2.440941 1.406620 0.000000 4 C 2.788767 2.410753 1.408267 0.000000 5 C 2.412022 2.780517 2.435790 1.391451 0.000000 6 C 1.395230 2.416414 2.823864 2.421557 1.398310 7 H 2.158508 3.403024 3.910451 3.405759 2.160251 8 H 3.398725 3.867488 3.415828 2.147147 1.087000 9 H 3.874779 3.401023 2.164518 1.086191 2.143003 10 C 3.767885 2.475301 1.468692 2.532644 3.800992 11 C 4.952130 3.749225 2.523257 3.064802 4.451609 12 C 6.247553 4.948608 3.880690 4.538837 5.924077 13 C 7.147636 5.877890 4.832024 5.405570 6.760689 14 C 8.480639 7.167550 6.211068 6.858619 8.217645 15 C 9.119480 7.756538 6.861923 7.603124 8.985858 16 C 10.438069 9.065357 8.221464 8.985794 10.365739 17 C 11.145646 9.799070 8.952859 9.671865 11.030806 18 C 10.646620 9.355954 8.479730 9.114098 10.431576 19 C 9.354072 8.090670 7.165352 7.750364 9.058028 20 H 9.130049 7.947582 7.016246 7.498247 8.738467 21 H 11.367456 10.115562 9.257534 9.849522 11.128379 22 H 12.190254 10.837472 10.019958 10.755823 12.114655 23 H 11.022137 9.637109 8.836870 9.641151 11.022411 24 H 8.716113 7.349525 6.471279 7.240644 8.620912 25 H 7.048600 5.882862 4.804756 5.207984 6.492137 26 H 6.591938 5.249544 4.320937 5.113850 6.480417 27 H 5.159850 4.152701 2.779570 2.789320 4.137142 28 H 4.011780 2.620073 2.165848 3.458894 4.599709 29 H 2.151248 1.087735 2.155452 3.397366 3.868250 30 H 1.086890 2.151097 3.420405 3.875632 3.400442 6 7 8 9 10 6 C 0.000000 7 H 1.086590 0.000000 8 H 2.157721 2.488793 0.000000 9 H 3.399555 4.293905 2.458361 0.000000 10 C 4.291700 5.378232 4.676977 2.770839 0.000000 11 C 5.241693 6.311998 5.121468 2.794226 1.346232 12 C 6.665531 7.744359 6.586991 4.216488 2.488106 13 C 7.534516 8.594967 7.363590 5.011030 3.519383 14 C 8.951139 10.017753 8.831100 6.466070 4.833511 15 C 9.674554 10.758296 9.639147 7.238160 5.409615 16 C 11.033995 12.117608 11.019914 8.617919 6.765226 17 C 11.714072 12.783859 11.654707 9.282189 7.537593 18 C 11.141853 12.185600 11.012848 8.708402 7.148793 19 C 9.793922 10.831492 9.627409 7.341501 5.877891 20 H 9.490555 10.489657 9.256903 7.083056 5.864946 21 H 11.837580 12.857682 11.679287 9.437927 7.985087 22 H 12.784406 13.854572 12.741294 10.366843 8.598453 23 H 11.660723 12.747312 11.695184 9.292320 7.369515 24 H 9.287713 10.372391 9.293543 6.904788 5.016349 25 H 7.317280 8.336995 7.018833 4.769539 3.701199 26 H 7.125886 8.208494 7.195405 4.874920 2.886933 27 H 5.159658 6.175049 4.607321 2.174313 2.106579 28 H 4.828203 5.893348 5.560422 3.830672 1.090680 29 H 3.399904 4.298962 4.955222 4.302874 2.663338 30 H 2.156965 2.490502 4.301674 4.961648 4.626047 11 12 13 14 15 11 C 0.000000 12 C 1.474548 0.000000 13 C 2.487207 1.346241 0.000000 14 C 3.880337 2.523624 1.468677 0.000000 15 C 4.539742 3.065750 2.532752 1.408243 0.000000 16 C 5.925002 4.452584 3.801008 2.435681 1.391488 17 C 6.665552 5.242261 4.291481 2.823668 2.421597 18 C 6.246704 4.952372 3.767636 2.440904 2.788962 19 C 4.947320 3.749209 2.475025 1.406662 2.410915 20 H 4.954745 4.003215 2.662698 2.155372 3.397406 21 H 7.095302 5.881276 4.625835 3.420448 3.875823 22 H 7.744503 6.312637 5.378016 3.910260 3.405803 23 H 6.588675 5.122802 4.677164 3.415796 2.147251 24 H 4.218203 2.795412 2.770985 2.164465 1.086189 25 H 2.686809 2.091375 1.090665 2.165649 3.458723 26 H 2.190998 1.090627 2.106804 2.780625 2.791417 27 H 1.090652 2.190268 2.884313 4.318113 5.111934 28 H 2.091590 2.688761 3.703279 4.809166 5.215446 29 H 4.003920 4.957239 5.867145 7.021278 7.507354 30 H 5.881117 7.096483 7.984601 9.259525 9.856341 16 17 18 19 20 16 C 0.000000 17 C 1.398333 0.000000 18 C 2.412149 1.395240 0.000000 19 C 2.780568 2.416315 1.393794 0.000000 20 H 3.868297 3.399917 2.151347 1.087730 0.000000 21 H 3.400512 2.156929 1.086886 2.151153 2.472130 22 H 2.160267 1.086595 2.158444 3.402896 4.298975 23 H 1.087001 2.157685 3.398788 3.867541 4.955269 24 H 2.143171 3.399682 3.874974 3.401132 4.302796 25 H 4.599307 4.827485 4.011028 2.619409 2.342895 26 H 4.139444 5.161499 5.161167 4.153503 4.639406 27 H 6.478104 7.122541 6.587975 5.245597 5.108368 28 H 6.500609 7.324372 7.053412 5.885991 5.991924 29 H 8.749275 9.499550 9.135706 7.950912 7.889657 30 H 11.136749 11.843265 11.368990 10.114843 9.903009 21 22 23 24 25 21 H 0.000000 22 H 2.490328 0.000000 23 H 4.301636 2.488718 0.000000 24 H 4.961838 4.294072 2.458714 0.000000 25 H 4.674682 5.892581 5.560168 3.830604 0.000000 26 H 6.177774 6.177045 4.610088 2.176843 3.061495 27 H 7.366330 8.205082 7.193788 4.874048 2.774251 28 H 7.918239 8.344722 7.028825 4.778043 4.072525 29 H 9.907728 10.499733 9.270071 7.093546 5.991293 30 H 12.077754 12.864483 11.690720 9.446997 7.914070 26 27 28 29 30 26 H 0.000000 27 H 3.029208 0.000000 28 H 2.777987 3.061521 0.000000 29 H 5.113234 4.639423 2.343937 0.000000 30 H 7.370671 6.176572 4.675403 2.471802 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3035305 0.1456477 0.1438159 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1861708287 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000527 0.000103 0.000041 Rot= 1.000000 -0.000002 -0.000012 -0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103791869 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004903 -0.000010405 -0.000012437 2 6 0.000006936 -0.000005429 0.000014862 3 6 -0.000014101 0.000019102 0.000004692 4 6 0.000000178 -0.000014606 -0.000030430 5 6 0.000016109 -0.000008475 0.000029002 6 6 -0.000016401 0.000022801 -0.000004465 7 1 0.000000030 0.000000279 0.000000381 8 1 -0.000006440 -0.000002900 -0.000003778 9 1 -0.000001012 0.000000800 -0.000005614 10 6 0.005755310 0.003540225 -0.000493154 11 6 -0.005784622 -0.007148516 0.001245056 12 6 -0.005649128 0.007125413 -0.001774105 13 6 0.005678069 -0.003525386 0.001018534 14 6 -0.000007080 -0.000023302 -0.000012656 15 6 -0.000001076 0.000009027 0.000034814 16 6 0.000014726 0.000007142 -0.000030098 17 6 -0.000023162 -0.000026000 0.000004196 18 6 0.000011172 0.000018052 0.000029019 19 6 0.000015316 0.000012586 -0.000022988 20 1 -0.000006671 0.000000121 0.000002188 21 1 -0.000005729 0.000000606 -0.000007500 22 1 0.000004095 0.000007675 -0.000001066 23 1 0.000000682 -0.000000805 0.000001623 24 1 0.000001147 -0.000000970 0.000006018 25 1 -0.000004199 -0.000001808 0.000004198 26 1 0.000003502 0.000001179 -0.000011897 27 1 -0.000005276 -0.000003691 0.000016049 28 1 0.000002814 0.000000596 0.000000698 29 1 0.000007576 0.000004935 -0.000000570 30 1 0.000002334 0.000001755 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.007148516 RMS 0.001711280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007094446 RMS 0.000832145 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.05D-07 DEPred=-6.75D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.46D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00114 0.00137 0.00867 0.01792 0.01884 Eigenvalues --- 0.02009 0.02043 0.02051 0.02065 0.02104 Eigenvalues --- 0.02124 0.02130 0.02140 0.02162 0.02183 Eigenvalues --- 0.02207 0.02304 0.02331 0.02385 0.02480 Eigenvalues --- 0.02576 0.02625 0.02710 0.02809 0.02878 Eigenvalues --- 0.02958 0.12854 0.13098 0.13680 0.14210 Eigenvalues --- 0.14890 0.15129 0.15611 0.15647 0.15900 Eigenvalues --- 0.15979 0.15999 0.16010 0.16035 0.16117 Eigenvalues --- 0.16680 0.19522 0.20649 0.21671 0.21941 Eigenvalues --- 0.22067 0.22261 0.22452 0.22985 0.23501 Eigenvalues --- 0.25000 0.26012 0.33546 0.34545 0.34850 Eigenvalues --- 0.35008 0.35049 0.35075 0.35088 0.35153 Eigenvalues --- 0.35174 0.35184 0.35202 0.35208 0.35257 Eigenvalues --- 0.35292 0.35400 0.35809 0.37930 0.39052 Eigenvalues --- 0.40035 0.41739 0.42311 0.42409 0.44205 Eigenvalues --- 0.44740 0.45409 0.45748 0.46959 0.47046 Eigenvalues --- 0.47875 0.56749 0.601511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.24528883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04520 -0.04520 Iteration 1 RMS(Cart)= 0.00260108 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 0.00001 0.00000 0.00001 0.00001 2.63399 R2 2.63660 -0.00002 0.00000 -0.00002 -0.00003 2.63657 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65813 -0.00001 0.00000 -0.00001 -0.00002 2.65811 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66124 0.00002 0.00000 0.00002 0.00003 2.66127 R7 2.77543 0.00001 0.00000 -0.00001 -0.00001 2.77542 R8 2.62946 -0.00002 0.00000 -0.00002 -0.00003 2.62943 R9 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R10 2.64242 0.00002 0.00000 0.00003 0.00003 2.64246 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54401 -0.00001 0.00000 -0.00001 -0.00001 2.54400 R14 2.06109 0.00000 0.00000 0.00001 0.00001 2.06110 R15 2.78649 0.00002 -0.00001 0.00004 0.00003 2.78652 R16 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R17 2.54403 -0.00001 0.00000 -0.00001 0.00000 2.54402 R18 2.06099 0.00000 0.00000 0.00000 0.00000 2.06098 R19 2.77540 0.00000 0.00000 -0.00002 -0.00002 2.77538 R20 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R21 2.66119 0.00002 0.00000 0.00004 0.00005 2.66124 R22 2.65821 -0.00002 0.00000 -0.00002 -0.00002 2.65818 R23 2.62953 -0.00002 0.00000 -0.00004 -0.00005 2.62948 R24 2.05260 0.00000 0.00000 -0.00001 -0.00001 2.05259 R25 2.64247 0.00001 0.00000 0.00003 0.00004 2.64250 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63662 -0.00002 0.00000 -0.00004 -0.00004 2.63658 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63389 0.00002 0.00000 0.00003 0.00003 2.63392 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A2 2.08988 0.00000 0.00000 0.00001 0.00001 2.08989 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 2.11699 0.00001 0.00000 0.00001 0.00001 2.11700 A5 2.08899 0.00000 0.00000 -0.00001 -0.00001 2.08898 A6 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07719 A7 2.05663 -0.00001 0.00000 -0.00001 -0.00001 2.05661 A8 2.07372 -0.00002 -0.00001 -0.00006 -0.00006 2.07366 A9 2.15283 0.00003 0.00001 0.00007 0.00008 2.15291 A10 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A11 2.09155 0.00000 0.00000 0.00000 0.00001 2.09156 A12 2.08113 0.00000 0.00000 -0.00001 -0.00001 2.08112 A13 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A14 2.08679 0.00000 0.00000 0.00002 0.00002 2.08681 A15 2.09400 0.00000 0.00000 -0.00002 -0.00002 2.09397 A16 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A17 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A18 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A19 2.22216 0.00005 0.00002 0.00019 0.00020 2.22236 A20 2.00379 -0.00003 -0.00001 -0.00009 -0.00011 2.00368 A21 2.05724 -0.00003 -0.00001 -0.00009 -0.00010 2.05714 A22 2.15934 0.00010 0.00003 -0.00015 -0.00013 2.15921 A23 2.08168 0.00048 -0.00001 0.00014 0.00014 2.08182 A24 2.03272 -0.00013 0.00000 -0.00001 -0.00001 2.03270 A25 2.15798 0.00014 0.00002 -0.00004 -0.00002 2.15796 A26 2.03386 -0.00015 0.00000 -0.00011 -0.00011 2.03375 A27 2.08207 0.00045 0.00000 0.00013 0.00013 2.08220 A28 2.22275 0.00002 0.00003 0.00021 0.00024 2.22300 A29 2.05690 -0.00001 -0.00001 -0.00007 -0.00008 2.05682 A30 2.00353 -0.00002 -0.00001 -0.00014 -0.00016 2.00337 A31 2.15304 0.00003 0.00001 0.00014 0.00016 2.15320 A32 2.07331 -0.00001 -0.00001 -0.00009 -0.00010 2.07321 A33 2.05683 -0.00001 0.00000 -0.00005 -0.00006 2.05677 A34 2.11026 0.00001 0.00000 0.00002 0.00002 2.11028 A35 2.09150 0.00000 0.00000 0.00004 0.00005 2.09155 A36 2.08135 -0.00001 0.00000 -0.00006 -0.00007 2.08128 A37 2.10236 0.00000 0.00000 0.00002 0.00002 2.10238 A38 2.08690 0.00000 0.00000 0.00000 0.00000 2.08691 A39 2.09391 0.00000 0.00000 -0.00002 -0.00002 2.09389 A40 2.08419 -0.00001 0.00000 -0.00002 -0.00002 2.08417 A41 2.09870 0.00000 0.00000 -0.00003 -0.00003 2.09867 A42 2.10028 0.00001 0.00000 0.00005 0.00005 2.10033 A43 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A44 2.09739 0.00001 0.00000 0.00004 0.00004 2.09743 A45 2.09005 -0.00001 0.00000 -0.00004 -0.00004 2.09001 A46 2.11694 0.00001 0.00000 0.00004 0.00004 2.11698 A47 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A48 2.08922 -0.00001 0.00000 -0.00004 -0.00004 2.08919 D1 -0.00396 0.00000 0.00001 -0.00004 -0.00003 -0.00399 D2 -3.14031 0.00000 -0.00001 -0.00014 -0.00015 -3.14046 D3 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D4 0.00281 0.00000 -0.00001 -0.00010 -0.00011 0.00271 D5 -0.00231 0.00000 0.00001 0.00000 0.00001 -0.00230 D6 -3.13880 0.00000 -0.00001 0.00002 0.00001 -3.13879 D7 3.13774 0.00000 0.00001 -0.00004 -0.00003 3.13771 D8 0.00125 0.00000 -0.00001 -0.00003 -0.00003 0.00122 D9 0.00944 0.00000 -0.00003 0.00005 0.00002 0.00947 D10 -3.13077 0.00000 -0.00003 -0.00003 -0.00006 -3.13083 D11 -3.13736 0.00000 -0.00001 0.00015 0.00014 -3.13722 D12 0.00562 0.00000 -0.00001 0.00007 0.00006 0.00568 D13 -0.00889 0.00000 0.00003 -0.00002 0.00000 -0.00889 D14 3.12002 0.00000 0.00006 -0.00011 -0.00005 3.11997 D15 3.13125 0.00000 0.00002 0.00006 0.00009 3.13134 D16 -0.02302 0.00000 0.00006 -0.00002 0.00004 -0.02298 D17 3.00158 0.00000 0.00047 0.00003 0.00050 3.00208 D18 -0.13919 0.00000 0.00043 -0.00004 0.00039 -0.13880 D19 -0.13854 0.00000 0.00047 -0.00006 0.00041 -0.13813 D20 3.00387 0.00000 0.00043 -0.00013 0.00031 3.00417 D21 0.00291 0.00000 -0.00001 -0.00001 -0.00002 0.00289 D22 3.13867 0.00000 0.00001 0.00004 0.00005 3.13872 D23 -3.12608 0.00000 -0.00004 0.00007 0.00003 -3.12605 D24 0.00969 0.00000 -0.00002 0.00012 0.00010 0.00978 D25 0.00283 0.00000 -0.00001 0.00002 0.00001 0.00284 D26 3.13932 0.00000 0.00000 0.00001 0.00002 3.13934 D27 -3.13291 0.00000 -0.00003 -0.00003 -0.00006 -3.13297 D28 0.00358 0.00000 -0.00001 -0.00004 -0.00005 0.00353 D29 -3.06604 -0.00178 -0.00004 0.00001 -0.00002 -3.06607 D30 -0.07713 0.00177 0.00008 -0.00014 -0.00006 -0.07719 D31 0.07471 -0.00178 0.00000 0.00008 0.00008 0.07479 D32 3.06363 0.00177 0.00012 -0.00007 0.00005 3.06368 D33 2.01062 0.00709 0.00000 0.00000 0.00000 2.01062 D34 -0.98361 0.00359 -0.00011 0.00011 -0.00001 -0.98361 D35 -0.98223 0.00359 -0.00012 0.00014 0.00002 -0.98221 D36 2.30673 0.00008 -0.00023 0.00024 0.00001 2.30674 D37 -3.06835 -0.00177 -0.00004 0.00027 0.00023 -3.06812 D38 0.07292 -0.00177 -0.00003 0.00059 0.00056 0.07348 D39 -0.07797 0.00178 0.00007 0.00015 0.00022 -0.07775 D40 3.06331 0.00178 0.00008 0.00047 0.00054 3.06385 D41 -0.13993 0.00001 0.00027 0.00350 0.00377 -0.13616 D42 3.00098 0.00000 0.00028 0.00332 0.00360 3.00458 D43 3.00197 0.00000 0.00026 0.00319 0.00345 3.00542 D44 -0.14030 0.00000 0.00027 0.00301 0.00328 -0.13702 D45 3.13241 0.00000 0.00003 -0.00004 -0.00001 3.13240 D46 -0.02213 0.00000 0.00003 0.00027 0.00030 -0.02184 D47 -0.00851 0.00000 0.00002 0.00014 0.00016 -0.00835 D48 3.12013 0.00000 0.00002 0.00044 0.00046 3.12060 D49 -3.13176 0.00000 -0.00003 -0.00003 -0.00006 -3.13182 D50 0.00535 0.00000 -0.00001 0.00001 0.00000 0.00535 D51 0.00919 0.00000 -0.00002 -0.00020 -0.00022 0.00897 D52 -3.13689 0.00000 0.00000 -0.00016 -0.00016 -3.13705 D53 0.00262 0.00000 -0.00001 -0.00002 -0.00002 0.00259 D54 3.13861 0.00000 0.00000 0.00013 0.00012 3.13873 D55 -3.12610 0.00000 -0.00001 -0.00032 -0.00033 -3.12642 D56 0.00989 0.00000 -0.00001 -0.00017 -0.00018 0.00972 D57 0.00288 0.00000 -0.00001 -0.00005 -0.00006 0.00282 D58 3.13932 0.00000 0.00000 0.00008 0.00008 3.13940 D59 -3.13309 0.00000 -0.00001 -0.00020 -0.00021 -3.13330 D60 0.00335 0.00000 0.00000 -0.00006 -0.00007 0.00328 D61 -0.00223 0.00000 0.00001 -0.00001 0.00000 -0.00223 D62 3.13738 0.00000 0.00000 0.00014 0.00014 3.13752 D63 -3.13867 0.00000 0.00000 -0.00014 -0.00014 -3.13881 D64 0.00094 0.00000 0.00000 0.00001 0.00000 0.00095 D65 -0.00394 0.00000 0.00001 0.00014 0.00014 -0.00379 D66 -3.14102 0.00000 -0.00001 0.00009 0.00008 -3.14094 D67 3.13963 0.00000 0.00001 -0.00001 0.00000 3.13963 D68 0.00254 0.00000 0.00000 -0.00005 -0.00006 0.00249 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009180 0.001800 NO RMS Displacement 0.002600 0.001200 NO Predicted change in Energy=-7.492531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447004 0.953662 -0.137180 2 6 0 0.550005 1.176744 1.234838 3 6 0 1.323826 0.336495 2.055654 4 6 0 2.003735 -0.734876 1.444800 5 6 0 1.902185 -0.958199 0.075161 6 6 0 1.122184 -0.116884 -0.724281 7 1 0 1.046973 -0.293193 -1.793830 8 1 0 2.438593 -1.790210 -0.373833 9 1 0 2.626724 -1.391957 2.044749 10 6 0 1.383111 0.613895 3.496687 11 6 0 1.939785 -0.152409 4.453360 12 6 0 1.873961 0.159332 5.893089 13 6 0 1.231379 -0.607749 6.793663 14 6 0 1.041420 -0.333778 8.223991 15 6 0 1.662491 0.736122 8.896897 16 6 0 1.437545 0.954947 10.252509 17 6 0 0.589114 0.110711 10.975572 18 6 0 -0.029668 -0.958210 10.326615 19 6 0 0.196953 -1.176832 8.968840 20 1 0 -0.289102 -2.011670 8.468881 21 1 0 -0.688494 -1.624359 10.877535 22 1 0 0.417507 0.283577 12.034513 23 1 0 1.930390 1.785846 10.750787 24 1 0 2.336348 1.395511 8.357528 25 1 0 0.793625 -1.544039 6.445392 26 1 0 2.256877 1.133806 6.198441 27 1 0 2.347416 -1.127887 4.185401 28 1 0 0.916563 1.551378 3.801729 29 1 0 0.020059 2.012652 1.686039 30 1 0 -0.159831 1.617573 -0.747348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393846 0.000000 3 C 2.440949 1.406611 0.000000 4 C 2.788769 2.410748 1.408281 0.000000 5 C 2.412023 2.780508 2.435793 1.391437 0.000000 6 C 1.395215 2.416404 2.823872 2.421561 1.398327 7 H 2.158495 3.403016 3.910458 3.405760 2.160266 8 H 3.398715 3.867480 3.415843 2.147150 1.087000 9 H 3.874780 3.401021 2.164534 1.086190 2.142984 10 C 3.767854 2.475242 1.468686 2.532705 3.801021 11 C 4.952257 3.749269 2.523376 3.065093 4.451892 12 C 6.247504 4.948463 3.880714 4.539132 5.924353 13 C 7.147715 5.877858 4.832067 5.405833 6.760996 14 C 8.480567 7.167386 6.211071 6.858889 8.217923 15 C 9.118074 7.754929 6.861268 7.603554 8.986168 16 C 10.436801 9.063957 8.220940 8.986202 10.366024 17 C 11.145583 9.798972 8.952973 9.672218 11.031124 18 C 10.647698 9.357054 8.480389 9.114343 10.431892 19 C 9.355273 8.091894 7.166041 7.750546 9.058319 20 H 9.132323 7.949935 7.017470 7.498334 8.738769 21 H 11.369235 10.117394 9.258508 9.849658 11.128642 22 H 12.190160 10.837356 10.020072 10.756179 12.114965 23 H 11.020017 9.634820 8.835942 9.641619 11.022685 24 H 8.713490 7.346536 6.469956 7.241201 8.621256 25 H 7.049036 5.883186 4.804926 5.208170 6.492454 26 H 6.591524 5.249058 4.320761 5.114016 6.480498 27 H 5.160341 4.153050 2.779923 2.789887 4.137765 28 H 4.011577 2.619856 2.165775 3.458904 4.599646 29 H 2.151248 1.087735 2.155440 3.397363 3.868240 30 H 1.086890 2.151106 3.420412 3.875635 3.400446 6 7 8 9 10 6 C 0.000000 7 H 1.086589 0.000000 8 H 2.157722 2.488786 0.000000 9 H 3.399555 4.293900 2.458360 0.000000 10 C 4.291700 5.378230 4.677038 2.770945 0.000000 11 C 5.241917 6.312235 5.121815 2.794597 1.346229 12 C 6.665661 7.744508 6.587399 4.216974 2.488032 13 C 7.534743 8.595230 7.364005 5.011403 3.519302 14 C 8.951264 10.017905 8.831526 6.466527 4.833450 15 C 9.674017 10.757787 9.640079 7.239503 5.408813 16 C 11.033503 12.117124 11.020759 8.619132 6.764645 17 C 11.714202 12.783990 11.655174 9.282752 7.537729 18 C 11.142571 12.186327 11.012906 8.708264 7.149502 19 C 9.794699 10.832286 9.627394 7.341193 5.878617 20 H 9.491900 10.491019 9.256508 7.082059 5.866226 21 H 11.838630 12.858745 11.679018 9.437309 7.986129 22 H 12.784512 13.854673 12.741759 10.367422 8.598603 23 H 11.659792 12.746381 11.696307 9.293999 7.368511 24 H 9.286591 10.371319 9.294941 6.906915 5.014714 25 H 7.317713 8.337480 7.019141 4.769596 3.701221 26 H 7.125717 8.208325 7.195671 4.875390 2.886737 27 H 5.160261 6.175683 4.607992 2.174888 2.106659 28 H 4.828058 5.893193 5.560405 3.830777 1.090685 29 H 3.399889 4.298949 4.955213 4.302875 2.663245 30 H 2.156951 2.490487 4.301663 4.961649 4.625999 11 12 13 14 15 11 C 0.000000 12 C 1.474562 0.000000 13 C 2.487205 1.346239 0.000000 14 C 3.880414 2.523765 1.468667 0.000000 15 C 4.539978 3.065986 2.532872 1.408267 0.000000 16 C 5.925252 4.452866 3.801071 2.435696 1.391463 17 C 6.665793 5.242598 4.291510 2.823712 2.421605 18 C 6.246853 4.952662 3.767600 2.440937 2.788953 19 C 4.947369 3.749392 2.474932 1.406650 2.410886 20 H 4.954714 4.003348 2.662557 2.155361 3.397392 21 H 7.095386 5.881534 4.625734 3.420453 3.875813 22 H 7.744759 6.312986 5.378044 3.910303 3.405791 23 H 6.588968 5.123082 4.677258 3.415812 2.147230 24 H 4.218512 2.795604 2.771223 2.164511 1.086184 25 H 2.686728 2.091325 1.090670 2.165537 3.458893 26 H 2.190937 1.090626 2.106881 2.781005 2.791614 27 H 1.090652 2.190272 2.884288 4.318153 5.112910 28 H 2.091530 2.688529 3.703054 4.808930 5.213615 29 H 4.003860 4.956915 5.866993 7.020949 7.504903 30 H 5.881206 7.096349 7.984633 9.259357 9.854403 16 17 18 19 20 16 C 0.000000 17 C 1.398353 0.000000 18 C 2.412131 1.395217 0.000000 19 C 2.780532 2.416305 1.393809 0.000000 20 H 3.868263 3.399892 2.151338 1.087733 0.000000 21 H 3.400518 2.156934 1.086885 2.151142 2.472072 22 H 2.160266 1.086594 2.158453 3.402909 4.298975 23 H 1.087000 2.157690 3.398764 3.867505 4.955236 24 H 2.143105 3.399661 3.874963 3.401127 4.302821 25 H 4.599316 4.827273 4.010598 2.618902 2.342111 26 H 4.139899 5.162280 5.162038 4.154208 4.640143 27 H 6.478879 7.122653 6.587399 5.244824 5.106907 28 H 6.499209 7.324396 7.054610 5.887275 5.994268 29 H 8.747137 9.499296 9.137179 7.952565 7.892888 30 H 11.134969 11.843074 11.370323 10.116338 9.905907 21 22 23 24 25 21 H 0.000000 22 H 2.490393 0.000000 23 H 4.301641 2.488690 0.000000 24 H 4.961827 4.294015 2.458628 0.000000 25 H 4.674080 5.892361 5.560288 3.831085 0.000000 26 H 6.178722 6.177856 4.610379 2.176341 3.061527 27 H 7.365317 8.205202 7.195002 4.875890 2.773988 28 H 7.920135 8.344765 7.026537 4.774451 4.072551 29 H 9.910272 10.499456 9.266631 7.089063 5.991651 30 H 12.080046 12.864246 11.687790 9.443462 7.914567 26 27 28 29 30 26 H 0.000000 27 H 3.029156 0.000000 28 H 2.777596 3.061537 0.000000 29 H 5.112484 4.639653 2.343637 0.000000 30 H 7.370108 6.177041 4.675158 2.471805 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3033863 0.1456583 0.1437984 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1801363597 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000161 -0.000129 -0.000025 Rot= 1.000000 0.000002 0.000007 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103791962 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004431 -0.000003783 -0.000006717 2 6 0.000004647 -0.000000640 0.000006747 3 6 -0.000003588 0.000010804 0.000002263 4 6 0.000001109 -0.000008653 -0.000014471 5 6 0.000004682 -0.000005210 0.000013563 6 6 -0.000007951 0.000009297 -0.000001310 7 1 0.000000333 -0.000000528 0.000000259 8 1 -0.000003589 -0.000001646 -0.000001801 9 1 -0.000003107 -0.000001499 -0.000000444 10 6 0.005759673 0.003545655 -0.000495162 11 6 -0.005795517 -0.007149030 0.001252179 12 6 -0.005643010 0.007140747 -0.001777794 13 6 0.005681462 -0.003544290 0.001016361 14 6 -0.000002745 -0.000010301 -0.000004192 15 6 -0.000000165 0.000004805 0.000015981 16 6 0.000009623 0.000002559 -0.000015880 17 6 -0.000012066 -0.000013623 0.000002604 18 6 0.000002735 0.000011536 0.000015295 19 6 0.000005504 0.000008025 -0.000012575 20 1 -0.000004189 0.000000715 0.000002021 21 1 -0.000003369 0.000000783 -0.000003643 22 1 0.000002495 0.000004385 -0.000000437 23 1 0.000002124 -0.000001290 0.000001185 24 1 0.000001845 -0.000000623 0.000001884 25 1 -0.000003110 0.000000404 0.000001404 26 1 -0.000000434 0.000000902 -0.000005481 27 1 -0.000005244 -0.000003447 0.000006630 28 1 0.000002256 -0.000000500 0.000001161 29 1 0.000003277 0.000002276 0.000000119 30 1 0.000001888 0.000002166 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149030 RMS 0.001713108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007099169 RMS 0.000832669 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.36D-08 DEPred=-7.49D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.23D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00093 0.00138 0.00860 0.01795 0.01888 Eigenvalues --- 0.02009 0.02043 0.02054 0.02066 0.02105 Eigenvalues --- 0.02127 0.02130 0.02140 0.02163 0.02185 Eigenvalues --- 0.02208 0.02307 0.02333 0.02385 0.02479 Eigenvalues --- 0.02578 0.02627 0.02711 0.02811 0.02879 Eigenvalues --- 0.02982 0.12829 0.13034 0.13584 0.14100 Eigenvalues --- 0.14846 0.15119 0.15630 0.15656 0.15896 Eigenvalues --- 0.15980 0.15994 0.16007 0.16029 0.16111 Eigenvalues --- 0.16612 0.18969 0.20632 0.21670 0.21896 Eigenvalues --- 0.22061 0.22311 0.22452 0.22840 0.23517 Eigenvalues --- 0.24883 0.26048 0.33547 0.34556 0.34849 Eigenvalues --- 0.35005 0.35048 0.35068 0.35087 0.35153 Eigenvalues --- 0.35174 0.35184 0.35206 0.35209 0.35260 Eigenvalues --- 0.35310 0.35405 0.35814 0.37809 0.38786 Eigenvalues --- 0.39556 0.41738 0.42232 0.42357 0.42975 Eigenvalues --- 0.44744 0.45410 0.45753 0.46959 0.47007 Eigenvalues --- 0.47799 0.56751 0.603651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.22575977D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43155 -0.43463 0.00308 Iteration 1 RMS(Cart)= 0.00160783 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00000 0.00001 0.00001 0.00002 2.63400 R2 2.63657 -0.00001 -0.00001 -0.00001 -0.00002 2.63656 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65811 0.00000 -0.00001 -0.00001 -0.00001 2.65810 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66127 0.00001 0.00001 0.00002 0.00003 2.66129 R7 2.77542 0.00000 0.00000 0.00000 0.00000 2.77541 R8 2.62943 -0.00001 -0.00001 -0.00002 -0.00003 2.62941 R9 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R10 2.64246 0.00001 0.00001 0.00001 0.00002 2.64248 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54400 -0.00001 0.00000 -0.00001 -0.00002 2.54399 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.78652 0.00001 0.00001 0.00004 0.00005 2.78657 R16 2.06103 0.00000 0.00000 -0.00001 -0.00001 2.06103 R17 2.54402 -0.00001 0.00000 -0.00002 -0.00002 2.54400 R18 2.06098 0.00000 0.00000 0.00000 0.00000 2.06098 R19 2.77538 0.00000 -0.00001 0.00001 0.00000 2.77538 R20 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R21 2.66124 0.00001 0.00002 0.00001 0.00003 2.66127 R22 2.65818 -0.00001 -0.00001 -0.00001 -0.00002 2.65816 R23 2.62948 -0.00001 -0.00002 -0.00002 -0.00004 2.62945 R24 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R25 2.64250 0.00001 0.00002 0.00002 0.00003 2.64254 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63658 -0.00001 -0.00002 -0.00002 -0.00003 2.63654 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63392 0.00001 0.00001 0.00002 0.00003 2.63395 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A2 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 2.11700 0.00000 0.00001 0.00000 0.00000 2.11701 A5 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 A6 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A7 2.05661 0.00000 -0.00001 0.00000 -0.00001 2.05661 A8 2.07366 0.00000 -0.00003 0.00000 -0.00002 2.07363 A9 2.15291 0.00001 0.00003 0.00000 0.00003 2.15294 A10 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A11 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A12 2.08112 0.00000 0.00000 0.00000 0.00000 2.08111 A13 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A14 2.08681 0.00000 0.00001 0.00001 0.00002 2.08683 A15 2.09397 0.00000 -0.00001 -0.00001 -0.00002 2.09396 A16 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A17 2.10041 0.00000 0.00000 0.00001 0.00001 2.10042 A18 2.09871 0.00000 0.00000 -0.00001 -0.00001 2.09870 A19 2.22236 0.00001 0.00009 0.00002 0.00010 2.22246 A20 2.00368 -0.00001 -0.00004 0.00000 -0.00005 2.00363 A21 2.05714 -0.00001 -0.00004 -0.00001 -0.00005 2.05709 A22 2.15921 0.00012 -0.00006 -0.00005 -0.00011 2.15910 A23 2.08182 0.00046 0.00006 0.00006 0.00012 2.08193 A24 2.03270 -0.00013 -0.00001 -0.00002 -0.00003 2.03267 A25 2.15796 0.00014 -0.00001 0.00000 -0.00001 2.15794 A26 2.03375 -0.00014 -0.00005 -0.00003 -0.00008 2.03367 A27 2.08220 0.00044 0.00006 0.00002 0.00007 2.08227 A28 2.22300 0.00000 0.00010 -0.00002 0.00008 2.22308 A29 2.05682 0.00000 -0.00004 0.00002 -0.00002 2.05680 A30 2.00337 0.00000 -0.00007 0.00000 -0.00006 2.00331 A31 2.15320 0.00001 0.00007 0.00000 0.00007 2.15327 A32 2.07321 0.00000 -0.00004 0.00001 -0.00004 2.07317 A33 2.05677 -0.00001 -0.00002 -0.00001 -0.00003 2.05674 A34 2.11028 0.00000 0.00001 0.00000 0.00001 2.11030 A35 2.09155 0.00000 0.00002 0.00000 0.00002 2.09157 A36 2.08128 0.00000 -0.00003 -0.00001 -0.00003 2.08125 A37 2.10238 0.00000 0.00001 0.00001 0.00001 2.10240 A38 2.08691 0.00000 0.00000 0.00000 0.00001 2.08691 A39 2.09389 0.00000 -0.00001 -0.00001 -0.00002 2.09387 A40 2.08417 0.00000 -0.00001 -0.00001 -0.00002 2.08416 A41 2.09867 0.00000 -0.00001 -0.00002 -0.00003 2.09864 A42 2.10033 0.00001 0.00002 0.00002 0.00005 2.10038 A43 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A44 2.09743 0.00000 0.00002 0.00002 0.00004 2.09748 A45 2.09001 0.00000 -0.00002 -0.00002 -0.00004 2.08997 A46 2.11698 0.00000 0.00002 0.00001 0.00003 2.11701 A47 2.07701 0.00000 0.00000 0.00001 0.00001 2.07702 A48 2.08919 0.00000 -0.00002 -0.00002 -0.00004 2.08915 D1 -0.00399 0.00000 -0.00001 0.00003 0.00002 -0.00398 D2 -3.14046 0.00000 -0.00006 0.00004 -0.00002 -3.14049 D3 3.13918 0.00000 0.00000 0.00000 0.00001 3.13918 D4 0.00271 0.00000 -0.00005 0.00001 -0.00004 0.00267 D5 -0.00230 0.00000 0.00001 0.00001 0.00002 -0.00228 D6 -3.13879 0.00000 0.00000 -0.00001 -0.00001 -3.13880 D7 3.13771 0.00000 -0.00001 0.00004 0.00003 3.13774 D8 0.00122 0.00000 -0.00001 0.00002 0.00000 0.00122 D9 0.00947 0.00000 0.00001 -0.00007 -0.00005 0.00941 D10 -3.13083 0.00000 -0.00002 -0.00001 -0.00003 -3.13086 D11 -3.13722 0.00000 0.00006 -0.00008 -0.00001 -3.13723 D12 0.00568 0.00000 0.00003 -0.00002 0.00001 0.00568 D13 -0.00889 0.00000 0.00000 0.00006 0.00006 -0.00883 D14 3.11997 0.00000 -0.00002 0.00014 0.00012 3.12009 D15 3.13134 0.00000 0.00004 0.00000 0.00004 3.13137 D16 -0.02298 0.00000 0.00001 0.00008 0.00010 -0.02289 D17 3.00208 0.00000 0.00018 0.00080 0.00098 3.00307 D18 -0.13880 0.00000 0.00014 0.00070 0.00084 -0.13796 D19 -0.13813 0.00000 0.00014 0.00086 0.00101 -0.13713 D20 3.00417 0.00000 0.00010 0.00076 0.00086 3.00503 D21 0.00289 0.00000 -0.00001 -0.00001 -0.00002 0.00287 D22 3.13872 0.00000 0.00002 0.00000 0.00002 3.13874 D23 -3.12605 0.00000 0.00002 -0.00010 -0.00008 -3.12613 D24 0.00978 0.00000 0.00004 -0.00008 -0.00004 0.00974 D25 0.00284 0.00000 0.00001 -0.00002 -0.00002 0.00283 D26 3.13934 0.00000 0.00001 0.00001 0.00001 3.13935 D27 -3.13297 0.00000 -0.00002 -0.00004 -0.00006 -3.13302 D28 0.00353 0.00000 -0.00002 -0.00001 -0.00003 0.00350 D29 -3.06607 -0.00178 -0.00001 0.00006 0.00006 -3.06601 D30 -0.07719 0.00178 -0.00003 -0.00008 -0.00011 -0.07730 D31 0.07479 -0.00178 0.00004 0.00017 0.00021 0.07500 D32 3.06368 0.00178 0.00001 0.00002 0.00003 3.06371 D33 2.01062 0.00710 0.00000 0.00000 0.00000 2.01062 D34 -0.98361 0.00359 0.00000 0.00013 0.00013 -0.98348 D35 -0.98221 0.00359 0.00002 0.00014 0.00016 -0.98205 D36 2.30674 0.00008 0.00002 0.00027 0.00029 2.30703 D37 -3.06812 -0.00178 0.00010 -0.00002 0.00008 -3.06804 D38 0.07348 -0.00178 0.00024 0.00007 0.00031 0.07379 D39 -0.07775 0.00178 0.00009 -0.00015 -0.00006 -0.07781 D40 3.06385 0.00178 0.00023 -0.00006 0.00016 3.06401 D41 -0.13616 0.00000 0.00161 0.00017 0.00178 -0.13438 D42 3.00458 0.00000 0.00154 0.00019 0.00172 3.00630 D43 3.00542 0.00000 0.00147 0.00009 0.00156 3.00698 D44 -0.13702 0.00000 0.00140 0.00010 0.00150 -0.13552 D45 3.13240 0.00000 -0.00001 0.00006 0.00005 3.13245 D46 -0.02184 0.00000 0.00013 0.00005 0.00017 -0.02167 D47 -0.00835 0.00000 0.00007 0.00004 0.00011 -0.00824 D48 3.12060 0.00000 0.00020 0.00003 0.00023 3.12083 D49 -3.13182 0.00000 -0.00002 -0.00004 -0.00006 -3.13188 D50 0.00535 0.00000 0.00000 0.00000 0.00000 0.00536 D51 0.00897 0.00000 -0.00009 -0.00003 -0.00012 0.00885 D52 -3.13705 0.00000 -0.00007 0.00002 -0.00005 -3.13710 D53 0.00259 0.00000 -0.00001 -0.00003 -0.00004 0.00255 D54 3.13873 0.00000 0.00005 -0.00002 0.00003 3.13876 D55 -3.12642 0.00000 -0.00014 -0.00002 -0.00016 -3.12658 D56 0.00972 0.00000 -0.00008 -0.00001 -0.00009 0.00963 D57 0.00282 0.00000 -0.00003 0.00001 -0.00002 0.00280 D58 3.13940 0.00000 0.00003 0.00000 0.00004 3.13944 D59 -3.13330 0.00000 -0.00009 -0.00001 -0.00009 -3.13339 D60 0.00328 0.00000 -0.00003 -0.00001 -0.00004 0.00325 D61 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00222 D62 3.13752 0.00000 0.00006 -0.00002 0.00004 3.13757 D63 -3.13881 0.00000 -0.00006 0.00001 -0.00005 -3.13885 D64 0.00095 0.00000 0.00000 -0.00002 -0.00001 0.00093 D65 -0.00379 0.00000 0.00006 0.00000 0.00006 -0.00373 D66 -3.14094 0.00000 0.00004 -0.00004 -0.00001 -3.14094 D67 3.13963 0.00000 0.00000 0.00003 0.00003 3.13966 D68 0.00249 0.00000 -0.00002 -0.00002 -0.00004 0.00245 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005314 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-1.709121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448153 0.954813 -0.137196 2 6 0 0.551344 1.177663 1.234854 3 6 0 1.324007 0.336359 2.055667 4 6 0 2.002521 -0.735900 1.444785 5 6 0 1.900786 -0.958991 0.075136 6 6 0 1.121965 -0.116572 -0.724315 7 1 0 1.046602 -0.292720 -1.793879 8 1 0 2.436083 -1.791701 -0.373886 9 1 0 2.624524 -1.393900 2.044747 10 6 0 1.383557 0.613635 3.496711 11 6 0 1.940035 -0.152834 4.453354 12 6 0 1.874267 0.159057 5.893081 13 6 0 1.231448 -0.607764 6.793688 14 6 0 1.041382 -0.333687 8.223980 15 6 0 1.660931 0.737331 8.896549 16 6 0 1.435946 0.956084 10.252147 17 6 0 0.588947 0.110706 10.975587 18 6 0 -0.028358 -0.959257 10.326978 19 6 0 0.198302 -1.177798 8.969181 20 1 0 -0.286616 -2.013478 8.469523 21 1 0 -0.686093 -1.626296 10.878124 22 1 0 0.417306 0.283583 12.034520 23 1 0 1.927578 1.787871 10.750142 24 1 0 2.333558 1.397744 8.356900 25 1 0 0.793701 -1.544097 6.445519 26 1 0 2.257356 1.133516 6.198260 27 1 0 2.347257 -1.128515 4.185526 28 1 0 0.917482 1.551337 3.801807 29 1 0 0.022479 2.014250 1.686067 30 1 0 -0.157771 1.619560 -0.747359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393855 0.000000 3 C 2.440953 1.406604 0.000000 4 C 2.788769 2.410749 1.408296 0.000000 5 C 2.412027 2.780509 2.435797 1.391423 0.000000 6 C 1.395205 2.416401 2.823874 2.421557 1.398339 7 H 2.158491 3.403018 3.910460 3.405750 2.160270 8 H 3.398710 3.867481 3.415857 2.147150 1.087000 9 H 3.874780 3.401020 2.164546 1.086189 2.142968 10 C 3.767846 2.475218 1.468685 2.532738 3.801033 11 C 4.952347 3.749323 2.523431 3.065185 4.451991 12 C 6.247500 4.948410 3.880717 4.539244 5.924459 13 C 7.147891 5.878004 4.832058 5.405714 6.760941 14 C 8.480649 7.167440 6.211032 6.858794 8.217861 15 C 9.117383 7.754137 6.860901 7.603676 8.986232 16 C 10.436196 9.063288 8.220638 8.986293 10.366058 17 C 11.145685 9.799066 8.953000 9.672183 11.031093 18 C 10.648458 9.357841 8.480689 9.114149 10.431772 19 C 9.356097 8.092753 7.166349 7.750292 9.058166 20 H 9.133797 7.951477 7.018076 7.497953 8.738558 21 H 11.370396 10.118601 9.258956 9.849332 11.128423 22 H 12.190249 10.837441 10.020100 10.756149 12.114932 23 H 11.018929 9.633643 8.835444 9.641821 11.022782 24 H 8.712095 7.344948 6.469256 7.241503 8.621433 25 H 7.049546 5.883685 4.805012 5.207857 6.492285 26 H 6.591142 5.248602 4.320611 5.114214 6.480615 27 H 5.160696 4.153340 2.780143 2.790099 4.138041 28 H 4.011465 2.619720 2.165742 3.458947 4.599642 29 H 2.151253 1.087735 2.155434 3.397368 3.868242 30 H 1.086890 2.151113 3.420413 3.875635 3.400452 6 7 8 9 10 6 C 0.000000 7 H 1.086589 0.000000 8 H 2.157722 2.488771 0.000000 9 H 3.399552 4.293889 2.458361 0.000000 10 C 4.291700 5.378230 4.677068 2.770991 0.000000 11 C 5.242023 6.312346 5.121932 2.794665 1.346220 12 C 6.665722 7.744578 6.587561 4.217135 2.487976 13 C 7.534827 8.595332 7.363896 5.011099 3.519235 14 C 8.951291 10.017945 8.831438 6.466321 4.833381 15 C 9.673709 10.757493 9.640427 7.240017 5.408372 16 C 11.033218 12.116842 11.021033 8.619545 6.764314 17 C 11.714242 12.784032 11.655111 9.282635 7.537767 18 C 11.142909 12.186673 11.012489 8.707585 7.149828 19 C 9.795061 10.832657 9.626912 7.340370 5.878945 20 H 9.492576 10.491706 9.255709 7.080703 5.866861 21 H 11.839127 12.859251 11.678316 9.436246 7.986614 22 H 12.784543 13.854702 12.741695 10.367320 8.598649 23 H 11.659291 12.745879 11.696833 9.294799 7.367975 24 H 9.285988 10.370740 9.295681 6.908054 5.013858 25 H 7.317930 8.337721 7.018761 4.768780 3.701244 26 H 7.125579 8.208189 7.195967 4.875891 2.886550 27 H 5.160611 6.176046 4.608247 2.174912 2.106720 28 H 4.827992 5.893125 5.560437 3.830884 1.090686 29 H 3.399884 4.298949 4.955214 4.302879 2.663210 30 H 2.156944 2.490489 4.301658 4.961649 4.625982 11 12 13 14 15 11 C 0.000000 12 C 1.474590 0.000000 13 C 2.487212 1.346227 0.000000 14 C 3.880452 2.523804 1.468666 0.000000 15 C 4.540075 3.066062 2.532935 1.408286 0.000000 16 C 5.925353 4.452959 3.801103 2.435704 1.391445 17 C 6.665915 5.242734 4.291537 2.823743 2.421613 18 C 6.246947 4.952782 3.767598 2.440959 2.788948 19 C 4.947412 3.749458 2.474894 1.406639 2.410866 20 H 4.954754 4.003421 2.662512 2.155359 3.397388 21 H 7.095443 5.881631 4.625688 3.420451 3.875808 22 H 7.744885 6.313123 5.378071 3.910334 3.405782 23 H 6.589084 5.123175 4.677306 3.415823 2.147217 24 H 4.218629 2.795657 2.771343 2.164542 1.086183 25 H 2.686712 2.091303 1.090671 2.165494 3.458981 26 H 2.190910 1.090624 2.106913 2.781154 2.791675 27 H 1.090649 2.190275 2.884219 4.318121 5.113332 28 H 2.091489 2.688365 3.702925 4.808772 5.212650 29 H 4.003892 4.956796 5.867228 7.021060 7.503739 30 H 5.881291 7.096315 7.984879 9.259485 9.853475 16 17 18 19 20 16 C 0.000000 17 C 1.398370 0.000000 18 C 2.412119 1.395199 0.000000 19 C 2.780507 2.416301 1.393825 0.000000 20 H 3.868239 3.399872 2.151330 1.087734 0.000000 21 H 3.400527 2.156942 1.086885 2.151132 2.472014 22 H 2.160264 1.086594 2.158464 3.402925 4.298977 23 H 1.087000 2.157694 3.398745 3.867481 4.955213 24 H 2.143066 3.399656 3.874959 3.401121 4.302841 25 H 4.599327 4.827195 4.010429 2.618691 2.341793 26 H 4.140072 5.162614 5.162412 4.154501 4.640475 27 H 6.479192 7.122658 6.587080 5.244406 5.106180 28 H 6.498464 7.324376 7.055179 5.887883 5.995443 29 H 8.746162 9.499451 9.138363 7.953857 7.895151 30 H 11.134149 11.843213 11.371367 10.117468 9.907900 21 22 23 24 25 21 H 0.000000 22 H 2.490457 0.000000 23 H 4.301650 2.488661 0.000000 24 H 4.961822 4.293981 2.458582 0.000000 25 H 4.673813 5.892285 5.560348 3.831315 0.000000 26 H 6.179125 6.178196 4.610484 2.176086 3.061542 27 H 7.364772 8.205208 7.195528 4.876734 2.773773 28 H 7.921053 8.344756 7.025354 4.772603 4.072623 29 H 9.912092 10.499599 9.264886 7.086691 5.992412 30 H 12.081662 12.864369 11.686297 9.441581 7.915271 26 27 28 29 30 26 H 0.000000 27 H 3.029185 0.000000 28 H 2.777198 3.061553 0.000000 29 H 5.111776 4.639921 2.343432 0.000000 30 H 7.369579 6.177414 4.675011 2.471807 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3033286 0.1456670 0.1437882 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1785412555 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000059 -0.000007 -0.000012 Rot= 1.000000 0.000000 0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103791980 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002367 -0.000000302 -0.000001460 2 6 0.000002160 0.000000281 0.000000747 3 6 0.000000391 0.000001024 0.000002309 4 6 -0.000001003 -0.000001721 -0.000002339 5 6 -0.000000212 -0.000001525 0.000002757 6 6 -0.000002256 0.000002080 -0.000000599 7 1 -0.000000227 -0.000000162 0.000000062 8 1 -0.000002802 -0.000001768 -0.000000184 9 1 -0.000002257 -0.000002384 0.000000304 10 6 0.005764988 0.003552590 -0.000508265 11 6 -0.005808637 -0.007153568 0.001282362 12 6 -0.005641533 0.007152914 -0.001806245 13 6 0.005685251 -0.003556084 0.001029336 14 6 -0.000001738 -0.000000838 0.000000149 15 6 0.000001693 0.000000312 0.000001897 16 6 0.000002436 0.000000077 -0.000003110 17 6 -0.000001926 -0.000001758 0.000000564 18 6 -0.000001133 0.000003579 0.000002656 19 6 -0.000000354 0.000002394 -0.000001624 20 1 -0.000003224 0.000002089 0.000000303 21 1 -0.000002616 0.000002509 -0.000000390 22 1 0.000000705 0.000001420 -0.000000133 23 1 0.000002675 -0.000001402 0.000000358 24 1 0.000001961 -0.000001738 0.000000035 25 1 -0.000002426 0.000000694 0.000000059 26 1 0.000001637 -0.000001132 -0.000000248 27 1 -0.000001700 -0.000001755 -0.000000221 28 1 0.000002361 0.000000088 0.000000597 29 1 0.000003032 0.000001801 -0.000000053 30 1 0.000002388 0.000002285 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153568 RMS 0.001715789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007105474 RMS 0.000833415 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-08 DEPred=-1.71D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.86D-03 DXMaxT set to 5.91D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00096 0.00140 0.00857 0.01796 0.01888 Eigenvalues --- 0.02008 0.02043 0.02054 0.02065 0.02104 Eigenvalues --- 0.02128 0.02131 0.02140 0.02163 0.02184 Eigenvalues --- 0.02210 0.02311 0.02332 0.02384 0.02482 Eigenvalues --- 0.02575 0.02628 0.02710 0.02812 0.02879 Eigenvalues --- 0.02972 0.12763 0.12965 0.13470 0.13994 Eigenvalues --- 0.14783 0.15103 0.15577 0.15651 0.15887 Eigenvalues --- 0.15972 0.15981 0.16006 0.16024 0.16109 Eigenvalues --- 0.16534 0.18539 0.20597 0.21657 0.21890 Eigenvalues --- 0.22055 0.22314 0.22439 0.22796 0.23520 Eigenvalues --- 0.24985 0.26036 0.33547 0.34542 0.34849 Eigenvalues --- 0.34987 0.35044 0.35065 0.35086 0.35153 Eigenvalues --- 0.35174 0.35183 0.35205 0.35207 0.35259 Eigenvalues --- 0.35303 0.35401 0.35781 0.37551 0.38482 Eigenvalues --- 0.39560 0.41749 0.42168 0.42387 0.42824 Eigenvalues --- 0.44756 0.45413 0.45762 0.46963 0.47000 Eigenvalues --- 0.47779 0.56751 0.601091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.22695042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01017 -0.00665 -0.00680 0.00328 Iteration 1 RMS(Cart)= 0.00006109 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00000 0.00000 0.00000 0.00000 2.63401 R2 2.63656 0.00000 0.00000 0.00000 0.00000 2.63655 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65810 0.00000 0.00000 0.00000 0.00000 2.65809 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66129 0.00000 0.00000 0.00000 0.00000 2.66130 R7 2.77541 0.00000 0.00000 -0.00001 -0.00001 2.77541 R8 2.62941 0.00000 0.00000 0.00000 0.00000 2.62940 R9 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R10 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R16 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R17 2.54400 0.00000 0.00000 0.00000 0.00000 2.54400 R18 2.06098 0.00000 0.00000 0.00000 0.00000 2.06098 R19 2.77538 0.00000 0.00000 0.00000 0.00000 2.77538 R20 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R21 2.66127 0.00000 0.00000 0.00000 0.00000 2.66128 R22 2.65816 0.00000 0.00000 0.00000 0.00000 2.65816 R23 2.62945 0.00000 0.00000 0.00000 0.00000 2.62945 R24 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R25 2.64254 0.00000 0.00000 0.00000 0.00000 2.64254 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63654 0.00000 0.00000 0.00000 -0.00001 2.63654 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63395 0.00000 0.00000 0.00000 0.00000 2.63395 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A2 2.08989 0.00000 0.00000 0.00000 0.00000 2.08988 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A5 2.08898 0.00000 0.00000 0.00000 0.00000 2.08897 A6 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A7 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A8 2.07363 0.00000 0.00000 0.00000 0.00000 2.07364 A9 2.15294 0.00000 0.00000 0.00000 0.00000 2.15294 A10 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A11 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A12 2.08111 0.00000 0.00000 0.00000 0.00000 2.08112 A13 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A14 2.08683 0.00000 0.00000 0.00000 0.00000 2.08684 A15 2.09396 0.00000 0.00000 0.00000 0.00000 2.09395 A16 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A17 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A18 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A19 2.22246 0.00000 0.00000 0.00000 0.00000 2.22247 A20 2.00363 0.00000 0.00000 0.00000 0.00000 2.00364 A21 2.05709 0.00000 0.00000 -0.00001 -0.00001 2.05708 A22 2.15910 0.00013 0.00000 -0.00001 -0.00001 2.15909 A23 2.08193 0.00045 0.00000 0.00000 0.00001 2.08194 A24 2.03267 -0.00014 0.00000 0.00001 0.00001 2.03268 A25 2.15794 0.00014 0.00000 0.00001 0.00001 2.15795 A26 2.03367 -0.00014 0.00000 -0.00001 -0.00001 2.03366 A27 2.08227 0.00044 0.00000 0.00000 0.00000 2.08227 A28 2.22308 0.00000 0.00000 0.00000 -0.00001 2.22308 A29 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 A30 2.00331 0.00000 0.00000 0.00000 0.00000 2.00331 A31 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A32 2.07317 0.00000 0.00000 0.00000 0.00000 2.07318 A33 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11029 A35 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A36 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A37 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A38 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A39 2.09387 0.00000 0.00000 0.00000 0.00000 2.09386 A40 2.08416 0.00000 0.00000 0.00000 0.00000 2.08415 A41 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A42 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A43 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A44 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A45 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A46 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A47 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A48 2.08915 0.00000 0.00000 0.00000 0.00000 2.08914 D1 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D2 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D3 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D4 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D5 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00229 D6 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D7 3.13774 0.00000 0.00000 0.00000 0.00000 3.13773 D8 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D9 0.00941 0.00000 0.00000 0.00000 0.00000 0.00941 D10 -3.13086 0.00000 0.00000 0.00000 0.00000 -3.13086 D11 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 D12 0.00568 0.00000 0.00000 0.00000 0.00000 0.00569 D13 -0.00883 0.00000 0.00000 0.00000 0.00000 -0.00884 D14 3.12009 0.00000 0.00000 0.00000 0.00000 3.12009 D15 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D16 -0.02289 0.00000 0.00000 0.00000 0.00000 -0.02289 D17 3.00307 0.00000 -0.00002 -0.00002 -0.00004 3.00302 D18 -0.13796 0.00000 -0.00002 -0.00002 -0.00004 -0.13800 D19 -0.13713 0.00000 -0.00002 -0.00002 -0.00005 -0.13717 D20 3.00503 0.00000 -0.00002 -0.00002 -0.00004 3.00499 D21 0.00287 0.00000 0.00000 0.00000 0.00000 0.00286 D22 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D23 -3.12613 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 0.00974 0.00000 0.00000 0.00000 0.00000 0.00974 D25 0.00283 0.00000 0.00000 0.00000 0.00001 0.00283 D26 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D27 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 D28 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D29 -3.06601 -0.00178 0.00000 -0.00002 -0.00002 -3.06603 D30 -0.07730 0.00178 -0.00001 0.00001 0.00000 -0.07730 D31 0.07500 -0.00178 0.00000 -0.00002 -0.00002 0.07498 D32 3.06371 0.00178 -0.00001 0.00000 -0.00001 3.06370 D33 2.01062 0.00711 0.00000 0.00000 0.00000 2.01062 D34 -0.98348 0.00359 0.00001 0.00001 0.00001 -0.98347 D35 -0.98205 0.00359 0.00001 -0.00002 -0.00001 -0.98207 D36 2.30703 0.00008 0.00002 -0.00002 0.00000 2.30703 D37 -3.06804 -0.00178 0.00000 0.00000 0.00001 -3.06803 D38 0.07379 -0.00178 0.00001 -0.00001 0.00000 0.07379 D39 -0.07781 0.00178 -0.00001 0.00000 0.00000 -0.07782 D40 3.06401 0.00178 0.00000 -0.00001 -0.00001 3.06400 D41 -0.13438 0.00000 0.00001 -0.00006 -0.00005 -0.13442 D42 3.00630 0.00000 0.00001 -0.00005 -0.00004 3.00626 D43 3.00698 0.00000 0.00001 -0.00005 -0.00004 3.00695 D44 -0.13552 0.00000 0.00001 -0.00004 -0.00003 -0.13555 D45 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D46 -0.02167 0.00000 0.00000 0.00000 0.00000 -0.02167 D47 -0.00824 0.00000 0.00000 0.00000 0.00000 -0.00824 D48 3.12083 0.00000 0.00000 -0.00001 0.00000 3.12082 D49 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D50 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D51 0.00885 0.00000 0.00000 0.00001 0.00001 0.00885 D52 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D53 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D54 3.13876 0.00000 0.00000 -0.00001 0.00000 3.13876 D55 -3.12658 0.00000 0.00000 0.00000 0.00000 -3.12658 D56 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D57 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D58 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D59 -3.13339 0.00000 0.00000 0.00001 0.00001 -3.13338 D60 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D61 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D62 3.13757 0.00000 0.00000 0.00000 0.00000 3.13756 D63 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D64 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D65 -0.00373 0.00000 0.00000 -0.00001 0.00000 -0.00374 D66 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14095 D67 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D68 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.249854D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4066 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4083 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4687 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3462 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4746 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3462 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0906 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4687 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4083 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4066 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3914 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3938 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0826 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7417 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1756 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2957 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6895 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8349 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8105 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3546 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9196 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8375 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.239 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4575 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5668 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9749 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4075 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3452 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2466 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3377 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7998 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8625 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7075 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.286 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 116.4636 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.6411 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.5207 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3054 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3731 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8458 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7811 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3734 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7841 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8425 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.911 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8384 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2468 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4584 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5712 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9697 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4133 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2432 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3429 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.077 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1765 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7465 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2958 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0044 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6993 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2279 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9367 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8619 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1531 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1307 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8399 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7792 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.07 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5392 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3851 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7501 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3256 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5061 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.7681 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4145 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3114 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 172.0631 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -7.9044 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -7.8568 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.1758 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1642 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8365 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.1143 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.558 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.162 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8715 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.509 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2005 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -175.6695 -DE/DX = -0.0018 ! ! D30 D(3,10,11,27) -4.4289 -DE/DX = 0.0018 ! ! D31 D(28,10,11,12) 4.2971 -DE/DX = -0.0018 ! ! D32 D(28,10,11,27) 175.5377 -DE/DX = 0.0018 ! ! D33 D(10,11,12,13) 115.2001 -DE/DX = 0.0071 ! ! D34 D(10,11,12,26) -56.3493 -DE/DX = 0.0036 ! ! D35 D(27,11,12,13) -56.2676 -DE/DX = 0.0036 ! ! D36 D(27,11,12,26) 132.183 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -175.7857 -DE/DX = -0.0018 ! ! D38 D(11,12,13,25) 4.2278 -DE/DX = -0.0018 ! ! D39 D(26,12,13,14) -4.4584 -DE/DX = 0.0018 ! ! D40 D(26,12,13,25) 175.5551 -DE/DX = 0.0018 ! ! D41 D(12,13,14,15) -7.6994 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 172.2484 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.2875 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.7647 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.4764 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.2415 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.4719 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.8102 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4437 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3069 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.507 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7424 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1462 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.838 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.1401 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.5517 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1605 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8767 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.53 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1862 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1272 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7692 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8431 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0534 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2139 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9629 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8892 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01836093 RMS(Int)= 0.00368599 Iteration 2 RMS(Cart)= 0.00014627 RMS(Int)= 0.00368546 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00368546 Iteration 1 RMS(Cart)= 0.00927712 RMS(Int)= 0.00186519 Iteration 2 RMS(Cart)= 0.00469227 RMS(Int)= 0.00208544 Iteration 3 RMS(Cart)= 0.00237488 RMS(Int)= 0.00233505 Iteration 4 RMS(Cart)= 0.00120242 RMS(Int)= 0.00248619 Iteration 5 RMS(Cart)= 0.00060890 RMS(Int)= 0.00256783 Iteration 6 RMS(Cart)= 0.00030837 RMS(Int)= 0.00261034 Iteration 7 RMS(Cart)= 0.00015618 RMS(Int)= 0.00263216 Iteration 8 RMS(Cart)= 0.00007910 RMS(Int)= 0.00264328 Iteration 9 RMS(Cart)= 0.00004006 RMS(Int)= 0.00264893 Iteration 10 RMS(Cart)= 0.00002029 RMS(Int)= 0.00265179 Iteration 11 RMS(Cart)= 0.00001028 RMS(Int)= 0.00265325 Iteration 12 RMS(Cart)= 0.00000521 RMS(Int)= 0.00265398 Iteration 13 RMS(Cart)= 0.00000264 RMS(Int)= 0.00265435 Iteration 14 RMS(Cart)= 0.00000134 RMS(Int)= 0.00265454 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00265464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489302 0.973556 -0.163199 2 6 0 0.574416 1.195764 1.210206 3 6 0 1.316908 0.340296 2.044184 4 6 0 1.984147 -0.745723 1.445273 5 6 0 1.900447 -0.968197 0.074296 6 6 0 1.151465 -0.111473 -0.738425 7 1 0 1.090147 -0.287223 -1.808960 8 1 0 2.426569 -1.811729 -0.365297 9 1 0 2.583236 -1.415189 2.055829 10 6 0 1.358332 0.617846 3.485817 11 6 0 1.883912 -0.158436 4.452023 12 6 0 1.818240 0.164607 5.889299 13 6 0 1.205246 -0.612038 6.802252 14 6 0 1.033213 -0.337652 8.234776 15 6 0 1.642704 0.747111 8.894414 16 6 0 1.435620 0.965295 10.252962 17 6 0 0.617106 0.105670 10.992306 18 6 0 0.010230 -0.977924 10.356587 19 6 0 0.218952 -1.195872 8.995810 20 1 0 -0.257708 -2.042236 8.506267 21 1 0 -0.625352 -1.656057 10.920105 22 1 0 0.459411 0.278186 12.053472 23 1 0 1.919042 1.807887 10.740748 24 1 0 2.293492 1.418937 8.342161 25 1 0 0.780203 -1.557706 6.463663 26 1 0 2.201604 1.141632 6.185819 27 1 0 2.290578 -1.136689 4.192858 28 1 0 0.905862 1.564863 3.782553 29 1 0 0.054766 2.043051 1.652088 30 1 0 -0.093413 1.649446 -0.783691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393866 0.000000 3 C 2.441002 1.406641 0.000000 4 C 2.788846 2.410803 1.408311 0.000000 5 C 2.412081 2.780535 2.435802 1.391431 0.000000 6 C 1.395217 2.416406 2.823895 2.421605 1.398380 7 H 2.158497 3.403027 3.910489 3.405803 2.160316 8 H 3.398773 3.867518 3.415869 2.147154 1.087011 9 H 3.874886 3.401105 2.164590 1.086219 2.143007 10 C 3.767898 2.475261 1.468691 2.532742 3.801039 11 C 4.952435 3.749402 2.523473 3.065208 4.452020 12 C 6.249257 4.950182 3.881638 4.539339 5.924886 13 C 7.179428 5.910759 4.853722 5.414958 6.773149 14 C 8.517106 7.204613 6.234062 6.867907 8.230621 15 C 9.133563 7.771074 6.870029 7.604922 8.989060 16 C 10.459063 9.086596 8.233393 8.989096 10.371099 17 C 11.189944 9.842744 8.978511 9.681917 11.045502 18 C 10.709981 9.418042 8.517110 9.130267 10.454594 19 C 9.416313 8.152418 7.203501 7.767184 9.081447 20 H 9.209380 8.025559 7.065012 7.520937 8.769797 21 H 11.445390 10.190902 9.302676 9.869683 11.157258 22 H 12.236482 10.882628 10.046144 10.766016 12.129745 23 H 11.028886 9.644374 8.840058 9.640074 11.021805 24 H 8.706010 7.339606 6.463877 7.235227 8.614551 25 H 7.099804 5.934877 4.839655 5.224274 6.513562 26 H 6.578013 5.235207 4.310216 5.107070 6.472464 27 H 5.164587 4.157134 2.783220 2.792127 4.140428 28 H 4.011499 2.619745 2.165745 3.458957 4.599648 29 H 2.151258 1.087746 2.155486 3.397432 3.868279 30 H 1.086920 2.151150 3.420491 3.875741 3.400540 6 7 8 9 10 6 C 0.000000 7 H 1.086597 0.000000 8 H 2.157774 2.488836 0.000000 9 H 3.399633 4.293975 2.458382 0.000000 10 C 4.291727 5.378265 4.677076 2.771008 0.000000 11 C 5.242084 6.312413 5.121956 2.794679 1.346255 12 C 6.666899 7.745803 6.587560 4.216215 2.488709 13 C 7.557464 8.618104 7.369168 5.007238 3.540451 14 C 8.976831 10.044024 8.836040 6.460886 4.855028 15 C 9.683495 10.767423 9.638691 7.233698 5.417611 16 C 11.047659 12.131699 11.020039 8.612590 6.776500 17 C 11.744903 12.816027 11.659577 9.275737 7.560366 18 C 11.187156 12.232900 11.022374 8.701388 7.181320 19 C 9.838742 10.877853 9.637592 7.334935 5.911665 20 H 9.548715 10.549915 9.271631 7.076179 5.906992 21 H 11.893871 12.916879 11.691825 9.430188 8.023359 22 H 12.816529 13.888288 12.746108 10.360068 8.621377 23 H 11.663814 12.750362 11.692025 9.287475 7.373237 24 H 9.279194 10.363604 9.288420 6.901753 5.010025 25 H 7.355237 8.375350 7.029207 4.764477 3.732939 26 H 7.114648 8.197161 7.189580 4.872349 2.876712 27 H 5.163933 6.179356 4.609875 2.174880 2.108881 28 H 4.828009 5.893149 5.560449 3.830910 1.090699 29 H 3.399894 4.298959 4.955263 4.302975 2.663279 30 H 2.156990 2.490518 4.301756 4.961785 4.626063 11 12 13 14 15 11 C 0.000000 12 C 1.474596 0.000000 13 C 2.487954 1.346261 0.000000 14 C 3.881369 2.523845 1.468676 0.000000 15 C 4.540158 3.066079 2.532943 1.408301 0.000000 16 C 5.925760 4.452982 3.801112 2.435708 1.391453 17 C 6.667072 5.242793 4.291570 2.823765 2.421663 18 C 6.248689 4.952871 3.767657 2.441009 2.789026 19 C 4.949178 3.749537 2.474942 1.406675 2.410919 20 H 4.957029 4.003528 2.662588 2.155411 3.397452 21 H 7.097560 5.881749 4.625774 3.420530 3.875916 22 H 7.746087 6.313188 5.378112 3.910363 3.405836 23 H 6.589061 5.123191 4.677318 3.415834 2.147221 24 H 4.217705 2.795665 2.771365 2.164587 1.086213 25 H 2.687531 2.091357 1.090684 2.165500 3.458994 26 H 2.190240 1.090628 2.109046 2.784177 2.793654 27 H 1.090652 2.189609 2.874394 4.307729 5.106180 28 H 2.091539 2.689151 3.734583 4.843353 5.229032 29 H 4.003993 4.959068 5.907393 7.068019 7.526772 30 H 5.881408 7.098448 8.021680 9.303257 9.873907 16 17 18 19 20 16 C 0.000000 17 C 1.398410 0.000000 18 C 2.412172 1.395210 0.000000 19 C 2.780531 2.416306 1.393837 0.000000 20 H 3.868274 3.399880 2.151334 1.087745 0.000000 21 H 3.400614 2.156988 1.086915 2.151170 2.472025 22 H 2.160310 1.086601 2.158470 3.402934 4.298986 23 H 1.087011 2.157745 3.398806 3.867516 4.955259 24 H 2.143104 3.399737 3.875066 3.401205 4.302938 25 H 4.599336 4.827217 4.010469 2.618720 2.341850 26 H 4.142400 5.165866 5.166231 4.158231 4.644321 27 H 6.471024 7.111713 6.573945 5.231012 5.091098 28 H 6.519687 7.361601 7.105339 5.938986 6.056281 29 H 8.777434 9.555592 9.213934 8.027941 7.985423 30 H 11.163051 11.897991 11.446380 10.189801 9.997942 21 22 23 24 25 21 H 0.000000 22 H 2.490488 0.000000 23 H 4.301747 2.488725 0.000000 24 H 4.961959 4.294065 2.458600 0.000000 25 H 4.673878 5.892314 5.560362 3.831345 0.000000 26 H 6.183221 6.181434 4.612062 2.176041 3.063332 27 H 7.350392 8.194162 7.189119 4.873187 2.759537 28 H 7.978947 8.382300 7.035771 4.768316 4.117594 29 H 10.002105 10.557806 9.280871 7.082266 6.053344 30 H 12.173256 12.922025 11.699905 9.435657 7.973279 26 27 28 29 30 26 H 0.000000 27 H 3.028292 0.000000 28 H 2.762926 3.063360 0.000000 29 H 5.096684 4.643825 2.343482 0.000000 30 H 7.355205 6.181585 4.675071 2.471822 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3393464 0.1451012 0.1428224 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6606991186 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003002 0.003179 -0.000138 Rot= 1.000000 -0.000167 0.000000 -0.000015 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104655365 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011643 0.000016311 0.000019421 2 6 0.000004733 -0.000002422 -0.000044572 3 6 -0.000146439 -0.000006521 0.000162210 4 6 0.000006897 0.000002423 -0.000025685 5 6 -0.000000172 0.000016354 0.000006429 6 6 0.000016755 -0.000013916 0.000000439 7 1 -0.000000269 -0.000003009 0.000007619 8 1 -0.000010320 0.000002983 0.000001934 9 1 -0.000024885 -0.000007373 -0.000018949 10 6 0.005565980 0.003196310 -0.000685563 11 6 -0.004521734 -0.005671666 0.002029947 12 6 -0.004262964 0.005686559 -0.002431053 13 6 0.005451899 -0.003214820 0.001189346 14 6 -0.000136485 -0.000010203 -0.000154138 15 6 0.000013081 0.000022696 0.000017878 16 6 -0.000000285 -0.000009335 -0.000004636 17 6 0.000018345 0.000020667 -0.000009999 18 6 0.000016192 -0.000026243 -0.000012151 19 6 0.000002261 -0.000006750 0.000043209 20 1 -0.000003369 0.000014733 -0.000000488 21 1 0.000008606 0.000017453 -0.000009172 22 1 0.000000216 0.000004866 -0.000006263 23 1 -0.000003697 -0.000008303 -0.000000486 24 1 -0.000033653 -0.000003728 0.000004861 25 1 -0.000064204 0.000063134 -0.000039561 26 1 -0.000929199 0.000278182 -0.000066204 27 1 -0.000935974 -0.000286600 -0.000014698 28 1 -0.000061180 -0.000053436 0.000030115 29 1 0.000006998 -0.000004998 -0.000002279 30 1 0.000011221 -0.000013345 0.000012490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686559 RMS 0.001484430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006469509 RMS 0.000771070 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00096 0.00140 0.00856 0.01796 0.01888 Eigenvalues --- 0.02008 0.02036 0.02054 0.02065 0.02104 Eigenvalues --- 0.02127 0.02131 0.02140 0.02163 0.02184 Eigenvalues --- 0.02210 0.02310 0.02332 0.02384 0.02482 Eigenvalues --- 0.02572 0.02628 0.02709 0.02812 0.02874 Eigenvalues --- 0.02972 0.12766 0.12987 0.13484 0.14001 Eigenvalues --- 0.14786 0.15114 0.15580 0.15654 0.15888 Eigenvalues --- 0.15972 0.15982 0.16006 0.16026 0.16110 Eigenvalues --- 0.16534 0.18535 0.20596 0.21657 0.21890 Eigenvalues --- 0.22055 0.22312 0.22438 0.22796 0.23520 Eigenvalues --- 0.24984 0.26037 0.33547 0.34542 0.34849 Eigenvalues --- 0.34987 0.35043 0.35065 0.35086 0.35153 Eigenvalues --- 0.35174 0.35183 0.35205 0.35207 0.35259 Eigenvalues --- 0.35303 0.35401 0.35781 0.37552 0.38482 Eigenvalues --- 0.39560 0.41749 0.42168 0.42388 0.42824 Eigenvalues --- 0.44756 0.45413 0.45763 0.46963 0.47000 Eigenvalues --- 0.47779 0.56751 0.601091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97013116D-04 EMin= 9.63355464D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05041537 RMS(Int)= 0.00059275 Iteration 2 RMS(Cart)= 0.00112291 RMS(Int)= 0.00007526 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007526 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63402 -0.00003 0.00000 -0.00004 -0.00004 2.63398 R2 2.63658 -0.00001 0.00000 -0.00008 -0.00008 2.63650 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R4 2.65817 0.00000 0.00000 0.00018 0.00018 2.65835 R5 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R6 2.66132 0.00001 0.00000 0.00044 0.00044 2.66176 R7 2.77542 -0.00011 0.00000 -0.00151 -0.00151 2.77392 R8 2.62942 -0.00002 0.00000 -0.00035 -0.00035 2.62908 R9 2.05266 -0.00002 0.00000 -0.00006 -0.00006 2.05260 R10 2.64255 -0.00004 0.00000 0.00010 0.00010 2.64266 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05337 -0.00001 0.00000 -0.00003 -0.00003 2.05334 R13 2.54405 0.00009 0.00000 0.00149 0.00149 2.54555 R14 2.06112 -0.00001 0.00000 0.00011 0.00011 2.06124 R15 2.78658 -0.00083 0.00000 -0.00575 -0.00575 2.78083 R16 2.06103 -0.00009 0.00000 -0.00020 -0.00020 2.06083 R17 2.54407 0.00011 0.00000 0.00146 0.00146 2.54553 R18 2.06099 -0.00009 0.00000 -0.00026 -0.00026 2.06073 R19 2.77540 -0.00011 0.00000 -0.00131 -0.00131 2.77408 R20 2.06109 -0.00002 0.00000 0.00006 0.00006 2.06115 R21 2.66130 0.00001 0.00000 0.00056 0.00056 2.66186 R22 2.65823 0.00000 0.00000 0.00018 0.00018 2.65841 R23 2.62946 -0.00003 0.00000 -0.00042 -0.00042 2.62905 R24 2.05265 -0.00003 0.00000 -0.00014 -0.00014 2.05251 R25 2.64261 -0.00003 0.00000 0.00025 0.00025 2.64286 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63656 0.00000 0.00000 -0.00021 -0.00021 2.63635 R28 2.05338 -0.00001 0.00000 -0.00003 -0.00003 2.05335 R29 2.63397 -0.00002 0.00000 0.00003 0.00003 2.63400 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R31 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 A1 2.09581 0.00001 0.00000 0.00012 0.00012 2.09593 A2 2.08989 -0.00001 0.00000 -0.00020 -0.00020 2.08970 A3 2.09748 0.00000 0.00000 0.00008 0.00008 2.09756 A4 2.11702 0.00001 0.00000 0.00011 0.00011 2.11713 A5 2.08895 0.00000 0.00000 -0.00007 -0.00007 2.08888 A6 2.07720 -0.00001 0.00000 -0.00004 -0.00004 2.07717 A7 2.05662 -0.00003 0.00000 -0.00034 -0.00034 2.05628 A8 2.07364 0.00001 0.00000 0.00019 0.00019 2.07384 A9 2.15292 0.00001 0.00000 0.00015 0.00015 2.15307 A10 2.11042 0.00001 0.00000 0.00015 0.00015 2.11057 A11 2.09157 0.00001 0.00000 -0.00001 -0.00001 2.09156 A12 2.08113 -0.00002 0.00000 -0.00014 -0.00014 2.08098 A13 2.10239 0.00000 0.00000 0.00011 0.00011 2.10250 A14 2.08681 0.00000 0.00000 0.00006 0.00006 2.08687 A15 2.09397 0.00000 0.00000 -0.00016 -0.00016 2.09380 A16 2.08407 -0.00001 0.00000 -0.00014 -0.00014 2.08393 A17 2.10040 0.00001 0.00000 0.00016 0.00016 2.10057 A18 2.09871 0.00000 0.00000 -0.00003 -0.00003 2.09868 A19 2.22247 0.00009 0.00000 0.00042 0.00042 2.22289 A20 2.00361 -0.00002 0.00000 -0.00003 -0.00003 2.00358 A21 2.05710 -0.00007 0.00000 -0.00039 -0.00039 2.05671 A22 2.16015 -0.00005 0.00000 -0.00141 -0.00178 2.15838 A23 2.08544 0.00026 0.00000 -0.00307 -0.00344 2.08200 A24 2.03165 0.00006 0.00000 -0.00065 -0.00103 2.03062 A25 2.15901 -0.00003 0.00000 -0.00119 -0.00156 2.15745 A26 2.03264 0.00006 0.00000 -0.00091 -0.00128 2.03135 A27 2.08573 0.00024 0.00000 -0.00298 -0.00335 2.08239 A28 2.22308 0.00004 0.00000 0.00091 0.00091 2.22399 A29 2.05682 -0.00005 0.00000 -0.00054 -0.00055 2.05627 A30 2.00329 0.00001 0.00000 -0.00037 -0.00037 2.00292 A31 2.15325 -0.00004 0.00000 0.00050 0.00050 2.15375 A32 2.07318 0.00005 0.00000 -0.00014 -0.00014 2.07305 A33 2.05675 -0.00001 0.00000 -0.00036 -0.00036 2.05639 A34 2.11027 0.00001 0.00000 0.00007 0.00007 2.11034 A35 2.09159 -0.00001 0.00000 0.00006 0.00006 2.09165 A36 2.08126 0.00000 0.00000 -0.00012 -0.00012 2.08114 A37 2.10241 0.00000 0.00000 0.00016 0.00016 2.10256 A38 2.08689 0.00001 0.00000 0.00010 0.00010 2.08699 A39 2.09388 0.00000 0.00000 -0.00025 -0.00025 2.09362 A40 2.08417 0.00000 0.00000 -0.00007 -0.00007 2.08410 A41 2.09864 0.00000 0.00000 -0.00015 -0.00015 2.09850 A42 2.10036 0.00000 0.00000 0.00022 0.00022 2.10058 A43 2.09572 0.00001 0.00000 -0.00001 -0.00001 2.09570 A44 2.09749 0.00000 0.00000 0.00016 0.00016 2.09766 A45 2.08998 0.00000 0.00000 -0.00015 -0.00015 2.08982 A46 2.11702 -0.00001 0.00000 0.00023 0.00023 2.11725 A47 2.07704 0.00000 0.00000 -0.00010 -0.00010 2.07694 A48 2.08912 0.00001 0.00000 -0.00013 -0.00013 2.08899 D1 -0.00398 0.00000 0.00000 0.00002 0.00002 -0.00395 D2 -3.14049 0.00000 0.00000 -0.00069 -0.00069 -3.14118 D3 3.13918 0.00000 0.00000 0.00017 0.00017 3.13935 D4 0.00267 -0.00001 0.00000 -0.00055 -0.00055 0.00213 D5 -0.00229 0.00000 0.00000 0.00029 0.00029 -0.00199 D6 -3.13880 0.00000 0.00000 0.00003 0.00003 -3.13877 D7 3.13773 0.00000 0.00000 0.00015 0.00015 3.13788 D8 0.00122 0.00000 0.00000 -0.00012 -0.00012 0.00110 D9 0.00941 0.00000 0.00000 -0.00044 -0.00044 0.00898 D10 -3.13086 -0.00002 0.00000 -0.00060 -0.00060 -3.13146 D11 -3.13723 0.00000 0.00000 0.00027 0.00027 -3.13696 D12 0.00569 -0.00001 0.00000 0.00010 0.00010 0.00579 D13 -0.00884 0.00000 0.00000 0.00055 0.00055 -0.00829 D14 3.12009 0.00001 0.00000 0.00083 0.00083 3.12092 D15 3.13137 0.00002 0.00000 0.00072 0.00072 3.13209 D16 -0.02289 0.00002 0.00000 0.00101 0.00101 -0.02188 D17 3.00302 -0.00001 0.00000 0.01003 0.01003 3.01305 D18 -0.13800 0.00007 0.00000 0.00626 0.00626 -0.13174 D19 -0.13717 -0.00003 0.00000 0.00985 0.00985 -0.12732 D20 3.00499 0.00005 0.00000 0.00608 0.00608 3.01107 D21 0.00286 0.00000 0.00000 -0.00025 -0.00025 0.00262 D22 3.13874 0.00000 0.00000 0.00005 0.00005 3.13879 D23 -3.12614 0.00000 0.00000 -0.00053 -0.00053 -3.12667 D24 0.00974 0.00000 0.00000 -0.00024 -0.00024 0.00950 D25 0.00283 0.00000 0.00000 -0.00018 -0.00018 0.00265 D26 3.13935 0.00000 0.00000 0.00008 0.00008 3.13943 D27 -3.13302 0.00000 0.00000 -0.00048 -0.00048 -3.13350 D28 0.00350 0.00000 0.00000 -0.00021 -0.00021 0.00329 D29 -3.08180 -0.00134 0.00000 0.02784 0.02781 -3.05399 D30 -0.06152 0.00147 0.00000 -0.02436 -0.02432 -0.08585 D31 0.05920 -0.00142 0.00000 0.03171 0.03168 0.09088 D32 3.07948 0.00139 0.00000 -0.02049 -0.02045 3.05903 D33 2.07345 0.00647 0.00000 0.00000 0.00000 2.07345 D34 -0.95167 0.00373 0.00000 0.05090 0.05090 -0.90077 D35 -0.95026 0.00373 0.00000 0.05087 0.05088 -0.89938 D36 2.30780 0.00100 0.00000 0.10178 0.10178 2.40958 D37 -3.08381 -0.00133 0.00000 0.02854 0.02851 -3.05530 D38 0.05801 -0.00141 0.00000 0.03330 0.03327 0.09128 D39 -0.06203 0.00147 0.00000 -0.02369 -0.02367 -0.08570 D40 3.07979 0.00139 0.00000 -0.01893 -0.01891 3.06088 D41 -0.13443 -0.00001 0.00000 0.02325 0.02325 -0.11117 D42 3.00626 0.00001 0.00000 0.02309 0.02309 3.02935 D43 3.00695 0.00007 0.00000 0.01862 0.01862 3.02557 D44 -0.13556 0.00008 0.00000 0.01846 0.01846 -0.11710 D45 3.13245 0.00002 0.00000 0.00130 0.00130 3.13375 D46 -0.02167 0.00002 0.00000 0.00201 0.00201 -0.01966 D47 -0.00824 0.00000 0.00000 0.00146 0.00146 -0.00678 D48 3.12082 0.00001 0.00000 0.00218 0.00218 3.12300 D49 -3.13188 -0.00002 0.00000 -0.00126 -0.00126 -3.13314 D50 0.00536 -0.00002 0.00000 -0.00028 -0.00028 0.00508 D51 0.00885 -0.00001 0.00000 -0.00141 -0.00141 0.00744 D52 -3.13709 0.00000 0.00000 -0.00043 -0.00043 -3.13753 D53 0.00255 0.00000 0.00000 -0.00056 -0.00056 0.00199 D54 3.13876 0.00000 0.00000 -0.00021 -0.00021 3.13855 D55 -3.12658 0.00000 0.00000 -0.00127 -0.00127 -3.12786 D56 0.00963 0.00000 0.00000 -0.00092 -0.00092 0.00871 D57 0.00280 0.00000 0.00000 -0.00043 -0.00043 0.00237 D58 3.13944 0.00000 0.00000 0.00014 0.00014 3.13958 D59 -3.13338 0.00000 0.00000 -0.00079 -0.00079 -3.13417 D60 0.00325 0.00000 0.00000 -0.00022 -0.00022 0.00304 D61 -0.00222 0.00000 0.00000 0.00049 0.00049 -0.00173 D62 3.13756 0.00000 0.00000 0.00039 0.00039 3.13796 D63 -3.13885 -0.00001 0.00000 -0.00009 -0.00009 -3.13894 D64 0.00093 0.00000 0.00000 -0.00018 -0.00018 0.00075 D65 -0.00374 0.00001 0.00000 0.00046 0.00046 -0.00328 D66 -3.14095 0.00000 0.00000 -0.00053 -0.00053 -3.14148 D67 3.13966 0.00000 0.00000 0.00055 0.00055 3.14020 D68 0.00245 0.00000 0.00000 -0.00044 -0.00044 0.00201 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.185388 0.001800 NO RMS Displacement 0.050675 0.001200 NO Predicted change in Energy=-1.008606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496546 0.995138 -0.143705 2 6 0 0.609933 1.220485 1.227119 3 6 0 1.334781 0.343562 2.054469 4 6 0 1.954432 -0.768074 1.450901 5 6 0 1.842540 -0.993528 0.082610 6 6 0 1.111878 -0.114776 -0.723332 7 1 0 1.028479 -0.293176 -1.791916 8 1 0 2.331990 -1.857022 -0.360537 9 1 0 2.538437 -1.455726 2.055777 10 6 0 1.408130 0.626215 3.493023 11 6 0 1.930825 -0.158889 4.454758 12 6 0 1.867072 0.157706 5.890437 13 6 0 1.249266 -0.621447 6.799141 14 6 0 1.048173 -0.340400 8.225865 15 6 0 1.607958 0.772456 8.883386 16 6 0 1.375776 0.994105 10.237081 17 6 0 0.580546 0.110763 10.974126 18 6 0 0.022120 -0.999711 10.340642 19 6 0 0.255993 -1.221243 8.984525 20 1 0 -0.182586 -2.089007 8.496882 21 1 0 -0.595120 -1.696201 10.902107 22 1 0 0.403220 0.286507 12.031641 23 1 0 1.820939 1.858380 10.723307 24 1 0 2.239190 1.464170 8.333132 25 1 0 0.847848 -1.577541 6.460904 26 1 0 2.210166 1.150459 6.183529 27 1 0 2.286310 -1.156468 4.194460 28 1 0 0.988179 1.587349 3.792386 29 1 0 0.127200 2.087689 1.672203 30 1 0 -0.071542 1.688224 -0.758720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393843 0.000000 3 C 2.441139 1.406736 0.000000 4 C 2.788748 2.410834 1.408544 0.000000 5 C 2.411993 2.780481 2.435950 1.391247 0.000000 6 C 1.395174 2.416429 2.824170 2.421567 1.398433 7 H 2.158542 3.403075 3.910746 3.405698 2.160333 8 H 3.398630 3.867451 3.416028 2.147013 1.086997 9 H 3.874761 3.401162 2.164769 1.086187 2.142728 10 C 3.767345 2.474792 1.467894 2.532341 3.800420 11 C 4.953261 3.750344 2.523710 3.065097 4.451976 12 C 6.244238 4.945345 3.877181 4.535877 5.920878 13 C 7.168197 5.903295 4.842569 5.396520 6.752940 14 C 8.493389 7.184070 6.215793 6.848675 8.207935 15 C 9.097978 7.734029 6.847824 7.598362 8.979275 16 C 10.417955 9.045285 8.208534 8.979815 10.357694 17 C 11.153266 9.810020 8.954516 9.661870 11.019855 18 C 10.682979 9.398463 8.496360 9.100274 10.418310 19 C 9.396531 8.140310 7.185964 7.735990 9.045058 20 H 9.199615 8.026847 7.051559 7.480478 8.723599 21 H 11.421253 10.176670 9.282557 9.832952 11.112941 22 H 12.196308 10.846785 10.020730 10.745718 12.103283 23 H 10.981401 9.594323 8.813613 9.638132 11.016273 24 H 8.666809 7.294469 6.441687 7.240795 8.617930 25 H 7.096686 5.939534 4.831606 5.194218 6.481753 26 H 6.557020 5.208805 4.297269 5.113114 6.477116 27 H 5.162590 4.155148 2.781198 2.790718 4.138935 28 H 4.010640 2.618827 2.165062 3.458932 4.599271 29 H 2.151188 1.087738 2.155541 3.397519 3.868216 30 H 1.086892 2.150987 3.420510 3.875615 3.400491 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 H 2.157710 2.488695 0.000000 9 H 3.399509 4.293743 2.458095 0.000000 10 C 4.291210 5.377731 4.676527 2.770875 0.000000 11 C 5.242636 6.312939 5.121685 2.793938 1.347046 12 C 6.662320 7.741129 6.584068 4.214085 2.485502 13 C 7.540769 8.600161 7.345742 4.985728 3.537275 14 C 8.952268 10.017912 8.813321 6.444752 4.843935 15 C 9.660347 10.743996 9.637868 7.242019 5.396048 16 C 11.019525 12.102664 11.016024 8.619002 6.754162 17 C 11.711691 12.780283 11.636766 9.264134 7.544368 18 C 11.152677 12.194709 10.981153 8.670571 7.173182 19 C 9.808124 10.843879 9.593965 7.298773 5.907378 20 H 9.517645 10.514326 9.210363 7.020886 5.911126 21 H 11.856036 12.874113 11.637912 9.388002 8.018800 22 H 12.780945 13.849827 12.723244 10.349512 8.604257 23 H 11.637081 12.723521 11.701153 9.307211 7.346131 24 H 9.261935 10.347496 9.306923 6.929685 4.981916 25 H 7.336392 8.354117 6.986619 4.719966 3.738820 26 H 7.107164 8.190738 7.203095 4.892678 2.856031 27 H 5.162276 6.177710 4.608781 2.174187 2.107409 28 H 4.827446 5.892573 5.560242 3.831372 1.090759 29 H 3.399858 4.298947 4.955187 4.303136 2.663095 30 H 2.156976 2.490680 4.301661 4.961633 4.625431 11 12 13 14 15 11 C 0.000000 12 C 1.471554 0.000000 13 C 2.484877 1.347036 0.000000 14 C 3.877276 2.524466 1.467981 0.000000 15 C 4.537003 3.066399 2.532924 1.408595 0.000000 16 C 5.922224 4.453566 3.800717 2.435819 1.391232 17 C 6.663192 5.244163 4.291133 2.824033 2.421695 18 C 6.244499 4.954572 3.767122 2.441262 2.789096 19 C 4.944942 3.751060 2.474318 1.406769 2.410990 20 H 4.952840 4.005293 2.662002 2.155422 3.397558 21 H 7.093098 5.883553 4.625061 3.420655 3.875959 22 H 7.742165 6.314573 5.377660 3.910614 3.405738 23 H 6.586058 5.123578 4.677118 3.415994 2.147068 24 H 4.215590 2.795010 2.771800 2.164832 1.086140 25 H 2.685151 2.091730 1.090714 2.164656 3.459577 26 H 2.186566 1.090493 2.107595 2.782809 2.791912 27 H 1.090545 2.186127 2.854132 4.295484 5.115363 28 H 2.092048 2.686662 3.739990 4.834827 5.192924 29 H 4.005345 4.954340 5.906263 7.049418 7.478211 30 H 5.882317 7.093095 8.012513 9.278569 9.830033 16 17 18 19 20 16 C 0.000000 17 C 1.398541 0.000000 18 C 2.412139 1.395097 0.000000 19 C 2.780391 2.416213 1.393853 0.000000 20 H 3.868121 3.399720 2.151260 1.087733 0.000000 21 H 3.400652 2.156964 1.086888 2.151070 2.471759 22 H 2.160325 1.086586 2.158488 3.402925 4.298925 23 H 1.086994 2.157695 3.398657 3.867363 4.955093 24 H 2.142771 3.399655 3.875075 3.401297 4.303124 25 H 4.599085 4.826074 4.008501 2.616468 2.338503 26 H 4.141490 5.165893 5.166466 4.158045 4.644459 27 H 6.478218 7.104884 6.551846 5.202990 5.047367 28 H 6.483539 7.343287 7.106745 5.948327 6.084289 29 H 8.724220 9.520479 9.202441 8.027183 8.007309 30 H 11.112343 11.856360 11.420578 10.173647 9.997298 21 22 23 24 25 21 H 0.000000 22 H 2.490714 0.000000 23 H 4.301669 2.488463 0.000000 24 H 4.961944 4.293791 2.458306 0.000000 25 H 4.671244 5.891136 5.560624 3.833155 0.000000 26 H 6.183695 6.181576 4.611099 2.172568 3.061835 27 H 7.320279 8.188383 7.206367 4.898834 2.717213 28 H 7.989786 8.361800 6.986030 4.711537 4.142127 29 H 10.001535 10.518479 9.211070 7.015501 6.073295 30 H 12.153327 12.875695 11.638186 9.383574 7.977059 26 27 28 29 30 26 H 0.000000 27 H 3.046983 0.000000 28 H 2.720605 3.061918 0.000000 29 H 5.056600 4.641992 2.342392 0.000000 30 H 7.327359 6.179460 4.673943 2.471529 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2993823 0.1460397 0.1433608 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1785667060 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005463 0.000015 0.000059 Rot= 1.000000 -0.000017 0.000035 -0.000062 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104754517 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013377 0.000037534 0.000049243 2 6 -0.000019471 0.000020567 -0.000044625 3 6 0.000023080 -0.000077158 -0.000021873 4 6 -0.000015626 0.000023691 0.000070380 5 6 -0.000017021 0.000006630 -0.000082766 6 6 0.000023512 -0.000038017 0.000012196 7 1 -0.000005991 0.000004964 -0.000001203 8 1 0.000002267 -0.000006378 0.000008048 9 1 0.000004390 0.000001661 -0.000012449 10 6 0.006650475 0.003786870 -0.000618761 11 6 -0.006743221 -0.007605281 0.001725592 12 6 -0.006430155 0.007712594 -0.002309936 13 6 0.006487651 -0.003853839 0.001275899 14 6 0.000024510 0.000041441 -0.000018536 15 6 -0.000009737 -0.000060159 -0.000071273 16 6 -0.000037337 -0.000024568 0.000100437 17 6 0.000054781 0.000097843 -0.000010408 18 6 0.000007096 -0.000065213 -0.000090564 19 6 -0.000027110 -0.000020702 0.000060460 20 1 -0.000003051 0.000005257 -0.000010384 21 1 -0.000001235 0.000013664 0.000007012 22 1 -0.000010875 -0.000005814 0.000000890 23 1 -0.000003557 0.000010723 -0.000011505 24 1 -0.000003313 0.000019044 0.000000940 25 1 0.000000374 -0.000004866 -0.000004559 26 1 0.000029625 -0.000019943 0.000082918 27 1 0.000029962 0.000018870 -0.000075219 28 1 -0.000002063 -0.000007173 -0.000006362 29 1 0.000001764 -0.000006005 0.000002759 30 1 0.000003651 -0.000006237 -0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712594 RMS 0.001915077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007998987 RMS 0.000938647 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.92D-05 DEPred=-1.01D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 9.9379D-01 4.5794D-01 Trust test= 9.83D-01 RLast= 1.53D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00140 0.00896 0.01798 0.01888 Eigenvalues --- 0.02008 0.02048 0.02054 0.02065 0.02105 Eigenvalues --- 0.02128 0.02131 0.02139 0.02163 0.02185 Eigenvalues --- 0.02211 0.02310 0.02333 0.02382 0.02482 Eigenvalues --- 0.02576 0.02621 0.02710 0.02812 0.02883 Eigenvalues --- 0.02974 0.12759 0.12947 0.13464 0.14005 Eigenvalues --- 0.14780 0.15095 0.15576 0.15648 0.15886 Eigenvalues --- 0.15972 0.15981 0.16006 0.16023 0.16108 Eigenvalues --- 0.16538 0.18541 0.20595 0.21657 0.21889 Eigenvalues --- 0.22055 0.22315 0.22439 0.22794 0.23520 Eigenvalues --- 0.24991 0.26036 0.33545 0.34519 0.34849 Eigenvalues --- 0.34987 0.35043 0.35065 0.35086 0.35153 Eigenvalues --- 0.35174 0.35183 0.35204 0.35207 0.35257 Eigenvalues --- 0.35293 0.35399 0.35776 0.37502 0.38480 Eigenvalues --- 0.39541 0.41750 0.42168 0.42388 0.42822 Eigenvalues --- 0.44755 0.45413 0.45763 0.46964 0.47001 Eigenvalues --- 0.47779 0.56751 0.601151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42509087D-06 EMin= 9.55801537D-04 Quartic linear search produced a step of -0.00593. Iteration 1 RMS(Cart)= 0.01021900 RMS(Int)= 0.00002871 Iteration 2 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00004 0.00000 -0.00010 -0.00010 2.63388 R2 2.63650 0.00002 0.00000 0.00003 0.00003 2.63653 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65835 0.00003 0.00000 0.00010 0.00010 2.65845 R5 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05552 R6 2.66176 -0.00002 0.00000 -0.00003 -0.00004 2.66173 R7 2.77392 0.00003 0.00001 -0.00005 -0.00004 2.77387 R8 2.62908 0.00006 0.00000 0.00008 0.00008 2.62916 R9 2.05260 -0.00001 0.00000 -0.00001 -0.00001 2.05259 R10 2.64266 -0.00002 0.00000 -0.00001 -0.00001 2.64264 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.54555 0.00008 -0.00001 0.00015 0.00014 2.54569 R14 2.06124 -0.00001 0.00000 -0.00001 -0.00001 2.06123 R15 2.78083 -0.00015 0.00003 -0.00061 -0.00058 2.78026 R16 2.06083 0.00001 0.00000 0.00007 0.00007 2.06090 R17 2.54553 0.00009 -0.00001 0.00019 0.00018 2.54571 R18 2.06073 0.00001 0.00000 0.00005 0.00005 2.06079 R19 2.77408 -0.00004 0.00001 -0.00016 -0.00016 2.77393 R20 2.06115 0.00001 0.00000 0.00003 0.00003 2.06118 R21 2.66186 -0.00004 0.00000 -0.00003 -0.00003 2.66183 R22 2.65841 0.00002 0.00000 0.00009 0.00009 2.65850 R23 2.62905 0.00005 0.00000 0.00006 0.00006 2.62911 R24 2.05251 0.00001 0.00000 0.00000 0.00000 2.05251 R25 2.64286 -0.00006 0.00000 -0.00010 -0.00010 2.64276 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63635 0.00006 0.00000 0.00010 0.00011 2.63646 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63400 -0.00005 0.00000 -0.00014 -0.00014 2.63386 R30 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00001 2.05552 A1 2.09593 0.00000 0.00000 -0.00002 -0.00002 2.09591 A2 2.08970 0.00001 0.00000 0.00005 0.00006 2.08975 A3 2.09756 -0.00001 0.00000 -0.00004 -0.00004 2.09752 A4 2.11713 0.00001 0.00000 0.00008 0.00008 2.11721 A5 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A6 2.07717 -0.00001 0.00000 -0.00008 -0.00008 2.07709 A7 2.05628 0.00000 0.00000 -0.00007 -0.00007 2.05620 A8 2.07384 -0.00007 0.00000 -0.00043 -0.00043 2.07341 A9 2.15307 0.00007 0.00000 0.00050 0.00050 2.15357 A10 2.11057 -0.00001 0.00000 0.00001 0.00001 2.11058 A11 2.09156 0.00002 0.00000 0.00017 0.00017 2.09174 A12 2.08098 0.00000 0.00000 -0.00018 -0.00018 2.08081 A13 2.10250 0.00000 0.00000 0.00002 0.00002 2.10251 A14 2.08687 -0.00001 0.00000 -0.00007 -0.00007 2.08681 A15 2.09380 0.00001 0.00000 0.00005 0.00005 2.09385 A16 2.08393 0.00001 0.00000 -0.00002 -0.00001 2.08392 A17 2.10057 -0.00001 0.00000 -0.00006 -0.00006 2.10051 A18 2.09868 0.00001 0.00000 0.00007 0.00007 2.09875 A19 2.22289 0.00007 0.00000 0.00063 0.00063 2.22352 A20 2.00358 -0.00004 0.00000 -0.00035 -0.00035 2.00323 A21 2.05671 -0.00003 0.00000 -0.00028 -0.00028 2.05643 A22 2.15838 0.00020 0.00001 0.00013 0.00014 2.15852 A23 2.08200 0.00048 0.00002 -0.00052 -0.00050 2.08149 A24 2.03062 -0.00012 0.00001 0.00047 0.00048 2.03110 A25 2.15745 0.00018 0.00001 0.00005 0.00006 2.15751 A26 2.03135 -0.00010 0.00001 0.00050 0.00051 2.03186 A27 2.08239 0.00049 0.00002 -0.00044 -0.00041 2.08197 A28 2.22399 0.00001 -0.00001 0.00060 0.00060 2.22458 A29 2.05627 -0.00001 0.00000 -0.00031 -0.00031 2.05596 A30 2.00292 0.00000 0.00000 -0.00029 -0.00029 2.00263 A31 2.15375 0.00001 0.00000 0.00042 0.00041 2.15416 A32 2.07305 -0.00002 0.00000 -0.00034 -0.00034 2.07270 A33 2.05639 0.00001 0.00000 -0.00007 -0.00007 2.05632 A34 2.11034 0.00000 0.00000 0.00005 0.00005 2.11039 A35 2.09165 0.00001 0.00000 0.00020 0.00020 2.09185 A36 2.08114 -0.00001 0.00000 -0.00024 -0.00024 2.08090 A37 2.10256 -0.00001 0.00000 -0.00001 -0.00001 2.10255 A38 2.08699 0.00000 0.00000 -0.00004 -0.00004 2.08695 A39 2.09362 0.00002 0.00000 0.00005 0.00006 2.09368 A40 2.08410 0.00000 0.00000 -0.00002 -0.00002 2.08408 A41 2.09850 0.00001 0.00000 0.00009 0.00009 2.09859 A42 2.10058 -0.00001 0.00000 -0.00007 -0.00007 2.10051 A43 2.09570 0.00001 0.00000 0.00002 0.00002 2.09572 A44 2.09766 -0.00002 0.00000 -0.00012 -0.00012 2.09754 A45 2.08982 0.00001 0.00000 0.00010 0.00010 2.08992 A46 2.11725 -0.00001 0.00000 0.00003 0.00003 2.11728 A47 2.07694 0.00000 0.00000 -0.00014 -0.00014 2.07680 A48 2.08899 0.00002 0.00000 0.00010 0.00010 2.08910 D1 -0.00395 0.00000 0.00000 0.00021 0.00021 -0.00374 D2 -3.14118 0.00000 0.00000 0.00005 0.00005 -3.14113 D3 3.13935 0.00000 0.00000 0.00009 0.00009 3.13944 D4 0.00213 0.00000 0.00000 -0.00008 -0.00007 0.00205 D5 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D6 -3.13877 0.00000 0.00000 -0.00017 -0.00017 -3.13895 D7 3.13788 0.00000 0.00000 0.00013 0.00013 3.13801 D8 0.00110 0.00000 0.00000 -0.00005 -0.00005 0.00105 D9 0.00898 0.00000 0.00000 -0.00038 -0.00038 0.00860 D10 -3.13146 0.00000 0.00000 -0.00012 -0.00012 -3.13158 D11 -3.13696 0.00000 0.00000 -0.00022 -0.00022 -3.13718 D12 0.00579 0.00000 0.00000 0.00004 0.00004 0.00583 D13 -0.00829 0.00000 0.00000 0.00034 0.00034 -0.00795 D14 3.12092 0.00000 0.00000 0.00088 0.00088 3.12180 D15 3.13209 0.00000 0.00000 0.00007 0.00007 3.13216 D16 -0.02188 -0.00001 -0.00001 0.00061 0.00061 -0.02128 D17 3.01305 -0.00001 -0.00006 0.00660 0.00654 3.01959 D18 -0.13174 0.00001 -0.00004 0.00686 0.00682 -0.12492 D19 -0.12732 0.00000 -0.00006 0.00687 0.00682 -0.12050 D20 3.01107 0.00002 -0.00004 0.00714 0.00710 3.01817 D21 0.00262 0.00000 0.00000 -0.00014 -0.00014 0.00248 D22 3.13879 0.00000 0.00000 0.00021 0.00021 3.13899 D23 -3.12667 0.00000 0.00000 -0.00068 -0.00068 -3.12734 D24 0.00950 0.00000 0.00000 -0.00033 -0.00033 0.00917 D25 0.00265 0.00000 0.00000 -0.00004 -0.00004 0.00261 D26 3.13943 0.00000 0.00000 0.00014 0.00014 3.13957 D27 -3.13350 0.00000 0.00000 -0.00038 -0.00038 -3.13388 D28 0.00329 0.00000 0.00000 -0.00021 -0.00021 0.00308 D29 -3.05399 -0.00197 -0.00016 0.00106 0.00090 -3.05310 D30 -0.08585 0.00204 0.00014 0.00165 0.00179 -0.08405 D31 0.09088 -0.00200 -0.00019 0.00080 0.00061 0.09149 D32 3.05903 0.00202 0.00012 0.00138 0.00150 3.06053 D33 2.07345 0.00800 0.00000 0.00000 0.00000 2.07345 D34 -0.90077 0.00404 -0.00030 -0.00071 -0.00101 -0.90178 D35 -0.89938 0.00404 -0.00030 -0.00048 -0.00078 -0.90017 D36 2.40958 0.00008 -0.00060 -0.00119 -0.00179 2.40779 D37 -3.05530 -0.00198 -0.00017 0.00100 0.00083 -3.05447 D38 0.09128 -0.00199 -0.00020 0.00123 0.00103 0.09232 D39 -0.08570 0.00204 0.00014 0.00182 0.00196 -0.08374 D40 3.06088 0.00203 0.00011 0.00205 0.00216 3.06304 D41 -0.11117 0.00001 -0.00014 0.01082 0.01068 -0.10049 D42 3.02935 0.00000 -0.00014 0.01012 0.00999 3.03933 D43 3.02557 0.00002 -0.00011 0.01059 0.01048 3.03605 D44 -0.11710 0.00001 -0.00011 0.00990 0.00979 -0.10731 D45 3.13375 -0.00001 -0.00001 -0.00018 -0.00019 3.13356 D46 -0.01966 0.00000 -0.00001 0.00102 0.00101 -0.01865 D47 -0.00678 0.00000 -0.00001 0.00051 0.00050 -0.00628 D48 3.12300 0.00001 -0.00001 0.00171 0.00170 3.12470 D49 -3.13314 0.00001 0.00001 0.00000 0.00001 -3.13313 D50 0.00508 0.00000 0.00000 0.00004 0.00005 0.00513 D51 0.00744 0.00000 0.00001 -0.00066 -0.00065 0.00679 D52 -3.13753 -0.00001 0.00000 -0.00061 -0.00061 -3.13814 D53 0.00199 0.00000 0.00000 -0.00014 -0.00013 0.00185 D54 3.13855 0.00001 0.00000 0.00056 0.00056 3.13912 D55 -3.12786 -0.00001 0.00001 -0.00134 -0.00133 -3.12919 D56 0.00871 0.00000 0.00001 -0.00064 -0.00063 0.00807 D57 0.00237 0.00000 0.00000 -0.00010 -0.00010 0.00227 D58 3.13958 0.00000 0.00000 0.00034 0.00034 3.13992 D59 -3.13417 -0.00001 0.00000 -0.00080 -0.00080 -3.13497 D60 0.00304 0.00000 0.00000 -0.00037 -0.00036 0.00267 D61 -0.00173 -0.00001 0.00000 -0.00005 -0.00005 -0.00178 D62 3.13796 0.00001 0.00000 0.00042 0.00041 3.13837 D63 -3.13894 -0.00001 0.00000 -0.00049 -0.00049 -3.13942 D64 0.00075 0.00000 0.00000 -0.00002 -0.00002 0.00073 D65 -0.00328 0.00001 0.00000 0.00044 0.00043 -0.00285 D66 -3.14148 0.00001 0.00000 0.00039 0.00039 -3.14108 D67 3.14020 -0.00001 0.00000 -0.00002 -0.00003 3.14018 D68 0.00201 0.00000 0.00000 -0.00007 -0.00007 0.00194 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.035739 0.001800 NO RMS Displacement 0.010220 0.001200 NO Predicted change in Energy=-7.289806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504131 1.001685 -0.143905 2 6 0 0.618983 1.225967 1.226918 3 6 0 1.336058 0.342878 2.054573 4 6 0 1.946009 -0.774207 1.451230 5 6 0 1.832618 -0.998665 0.082855 6 6 0 1.109968 -0.113558 -0.723343 7 1 0 1.025241 -0.291229 -1.791942 8 1 0 2.314398 -1.866602 -0.360018 9 1 0 2.523270 -1.467406 2.056242 10 6 0 1.411056 0.625501 3.493025 11 6 0 1.932628 -0.160077 4.455088 12 6 0 1.869336 0.156807 5.890411 13 6 0 1.250422 -0.621317 6.799384 14 6 0 1.048525 -0.340000 8.225857 15 6 0 1.598151 0.779059 8.881383 16 6 0 1.365166 1.000289 10.235040 17 6 0 0.579121 0.110420 10.973979 18 6 0 0.030583 -1.006131 10.342417 19 6 0 0.265102 -1.227107 8.986395 20 1 0 -0.165991 -2.099376 8.500109 21 1 0 -0.579760 -1.707456 10.905391 22 1 0 0.400825 0.285946 12.031367 23 1 0 1.802027 1.869775 10.719505 24 1 0 2.221252 1.476844 8.329529 25 1 0 0.848622 -1.577315 6.461284 26 1 0 2.214629 1.148690 6.183971 27 1 0 2.287387 -1.157860 4.194430 28 1 0 0.993017 1.587499 3.792278 29 1 0 0.143647 2.097308 1.671873 30 1 0 -0.057742 1.699638 -0.759124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393789 0.000000 3 C 2.441195 1.406790 0.000000 4 C 2.788774 2.410812 1.408525 0.000000 5 C 2.411990 2.780428 2.435976 1.391290 0.000000 6 C 1.395190 2.416384 2.824229 2.421609 1.398426 7 H 2.158520 3.403006 3.910803 3.405767 2.160368 8 H 3.398653 3.867400 3.416021 2.147011 1.086998 9 H 3.874787 3.401227 2.164856 1.086183 2.142655 10 C 3.767132 2.474506 1.467870 2.532644 3.800642 11 C 4.953891 3.750716 2.524150 3.066024 4.453050 12 C 6.244243 4.945165 3.877198 4.536408 5.921501 13 C 7.169404 5.904537 4.842545 5.395366 6.752266 14 C 8.494080 7.184839 6.215605 6.847597 8.207138 15 C 9.094078 7.729769 6.845749 7.598738 8.979385 16 C 10.414599 9.041791 8.206892 8.980063 10.357663 17 C 11.153802 9.810771 8.954484 9.660937 11.018979 18 C 10.687306 9.403233 8.497791 9.098124 10.416621 19 C 9.401438 8.145692 7.187625 7.733647 9.043357 20 H 9.207856 8.035757 7.054480 7.476852 8.721018 21 H 11.428088 10.184046 9.284999 9.830138 11.110770 22 H 12.196729 10.847458 10.020695 10.744805 12.102363 23 H 10.975053 9.587663 8.810765 9.639102 11.016678 24 H 8.658716 7.285416 6.437741 7.242513 8.618979 25 H 7.099186 5.942198 4.831546 5.191328 6.479772 26 H 6.556632 5.208112 4.298040 5.115519 6.479249 27 H 5.163796 4.156000 2.781408 2.790856 4.139710 28 H 4.009454 2.617571 2.164804 3.459243 4.599238 29 H 2.151136 1.087733 2.155534 3.397468 3.868158 30 H 1.086892 2.150972 3.420580 3.875641 3.400475 6 7 8 9 10 6 C 0.000000 7 H 1.086577 0.000000 8 H 2.157735 2.488801 0.000000 9 H 3.399474 4.293717 2.457905 0.000000 10 C 4.291226 5.377743 4.676809 2.771574 0.000000 11 C 5.243576 6.313948 5.122814 2.795072 1.347122 12 C 6.662694 7.741562 6.584841 4.215039 2.485389 13 C 7.541152 8.600614 7.344374 4.983313 3.537283 14 C 8.952276 10.017945 8.811935 6.442830 4.843896 15 C 9.658460 10.742141 9.639296 7.244653 5.393791 16 C 11.017801 12.100903 11.017049 8.621105 6.752580 17 C 11.711503 12.780027 11.635261 9.262574 7.544673 18 C 11.154049 12.196028 10.977174 8.665273 7.175103 19 C 9.809833 10.845563 9.589787 7.292742 5.909525 20 H 9.520694 10.517354 9.203715 7.011058 5.914636 21 H 11.858463 12.876490 11.632322 9.380503 8.021795 22 H 12.780655 13.849437 12.721700 10.348050 8.604601 23 H 11.634059 12.720442 11.703797 9.311771 7.343234 24 H 9.258446 10.344114 9.311044 6.936422 4.977246 25 H 7.336877 8.354697 6.983005 4.713907 3.738890 26 H 7.108061 8.191654 7.205951 4.896668 2.856685 27 H 5.163466 6.179054 4.609343 2.173317 2.107203 28 H 4.826812 5.891873 5.560434 3.832485 1.090756 29 H 3.399818 4.298875 4.955131 4.303199 2.662543 30 H 2.156967 2.490606 4.301674 4.961661 4.625138 11 12 13 14 15 11 C 0.000000 12 C 1.471249 0.000000 13 C 2.484728 1.347132 0.000000 14 C 3.877204 2.524848 1.467899 0.000000 15 C 4.537172 3.067026 2.533118 1.408579 0.000000 16 C 5.922525 4.454374 3.800856 2.435868 1.391263 17 C 6.663414 5.244946 4.291075 2.824073 2.421664 18 C 6.244535 4.955178 3.766851 2.441262 2.789049 19 C 4.944890 3.751520 2.474036 1.406815 2.410965 20 H 4.952502 4.005426 2.661456 2.155381 3.397492 21 H 7.093157 5.884179 4.624776 3.420694 3.875908 22 H 7.742439 6.315421 5.377601 3.910656 3.405753 23 H 6.586370 5.124347 4.677302 3.416013 2.147072 24 H 4.215934 2.795646 2.772388 2.164938 1.086141 25 H 2.684857 2.091634 1.090728 2.164400 3.459938 26 H 2.186648 1.090521 2.107452 2.783037 2.791541 27 H 1.090581 2.186200 2.854639 4.296054 5.118030 28 H 2.091939 2.686443 3.740029 4.834766 5.188328 29 H 4.005313 4.953747 5.908235 7.050814 7.471974 30 H 5.882867 7.092973 8.014310 9.279754 9.824908 16 17 18 19 20 16 C 0.000000 17 C 1.398486 0.000000 18 C 2.412128 1.395153 0.000000 19 C 2.780386 2.416211 1.393781 0.000000 20 H 3.868120 3.399768 2.151261 1.087735 0.000000 21 H 3.400586 2.156938 1.086883 2.151062 2.471879 22 H 2.160331 1.086586 2.158494 3.402882 4.298933 23 H 1.086995 2.157680 3.398682 3.867362 4.955095 24 H 2.142653 3.399533 3.875037 3.401375 4.303182 25 H 4.599140 4.825504 4.007322 2.615211 2.336406 26 H 4.141832 5.166920 5.167783 4.159165 4.645619 27 H 6.480515 7.105561 6.550873 5.201670 5.044243 28 H 6.480161 7.343697 7.110381 5.952371 6.090978 29 H 8.719139 9.521897 9.209910 8.035466 8.020775 30 H 11.107897 11.857356 11.426863 10.180629 10.008877 21 22 23 24 25 21 H 0.000000 22 H 2.490586 0.000000 23 H 4.301632 2.488546 0.000000 24 H 4.961904 4.293693 2.458074 0.000000 25 H 4.669828 5.890508 5.560922 3.834363 0.000000 26 H 6.185304 6.182739 4.610994 2.170518 3.061696 27 H 7.318441 8.189095 7.209629 4.903579 2.717465 28 H 7.995419 8.362256 6.980018 4.701856 4.142523 29 H 10.012861 10.519805 9.201176 7.001842 6.077689 30 H 12.163128 12.876547 11.629557 9.372676 7.980865 26 27 28 29 30 26 H 0.000000 27 H 3.046923 0.000000 28 H 2.721228 3.061718 0.000000 29 H 5.054490 4.642740 2.340396 0.000000 30 H 7.326239 6.180827 4.672465 2.471526 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2985173 0.1460984 0.1433052 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1721187715 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000281 -0.000065 -0.000005 Rot= 1.000000 -0.000003 0.000006 -0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104755341 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013012 0.000015126 0.000017655 2 6 -0.000015423 0.000006803 -0.000014724 3 6 0.000025713 -0.000039966 -0.000032055 4 6 -0.000007054 0.000013573 0.000044323 5 6 -0.000015074 0.000009671 -0.000048012 6 6 0.000021688 -0.000021743 0.000013474 7 1 -0.000002223 -0.000001861 -0.000001478 8 1 0.000001683 -0.000002968 0.000004335 9 1 0.000003803 0.000002545 -0.000002856 10 6 0.006629587 0.003760191 -0.000511550 11 6 -0.006713876 -0.007602642 0.001394480 12 6 -0.006420715 0.007704513 -0.001980757 13 6 0.006497650 -0.003849598 0.001127383 14 6 0.000015253 0.000032832 0.000009499 15 6 -0.000009237 -0.000032271 -0.000049581 16 6 -0.000025224 -0.000008492 0.000053912 17 6 0.000026305 0.000036260 -0.000005469 18 6 -0.000002439 -0.000019391 -0.000027648 19 6 -0.000014652 -0.000005617 0.000016994 20 1 0.000001825 -0.000001258 0.000003933 21 1 0.000000614 0.000002254 0.000002347 22 1 -0.000004147 -0.000003110 0.000000580 23 1 0.000002541 0.000003878 -0.000008995 24 1 0.000002931 0.000010723 -0.000001244 25 1 0.000002848 -0.000005240 0.000000925 26 1 0.000003351 -0.000007059 0.000006606 27 1 0.000002771 0.000005452 -0.000003541 28 1 -0.000000143 0.000003515 -0.000007386 29 1 0.000001581 -0.000002381 0.000001774 30 1 0.000003075 -0.000003742 -0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704513 RMS 0.001903257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008000248 RMS 0.000938309 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.25D-07 DEPred=-7.29D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.54D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00091 0.00141 0.00902 0.01784 0.01890 Eigenvalues --- 0.01996 0.02048 0.02054 0.02064 0.02105 Eigenvalues --- 0.02128 0.02132 0.02139 0.02163 0.02183 Eigenvalues --- 0.02209 0.02315 0.02325 0.02376 0.02481 Eigenvalues --- 0.02577 0.02580 0.02709 0.02809 0.02878 Eigenvalues --- 0.02885 0.12543 0.12826 0.13527 0.14110 Eigenvalues --- 0.14699 0.15096 0.15539 0.15653 0.15891 Eigenvalues --- 0.15974 0.15986 0.16005 0.16023 0.16127 Eigenvalues --- 0.16574 0.18546 0.20657 0.21656 0.21896 Eigenvalues --- 0.22052 0.22331 0.22420 0.22824 0.23519 Eigenvalues --- 0.24788 0.26091 0.33551 0.34611 0.34847 Eigenvalues --- 0.34978 0.35047 0.35062 0.35087 0.35153 Eigenvalues --- 0.35172 0.35183 0.35206 0.35207 0.35263 Eigenvalues --- 0.35291 0.35404 0.35837 0.37102 0.38200 Eigenvalues --- 0.39611 0.41720 0.42085 0.42327 0.42719 Eigenvalues --- 0.44710 0.45413 0.45764 0.46967 0.47007 Eigenvalues --- 0.47751 0.56749 0.602241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.11038533D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14734 -0.14734 Iteration 1 RMS(Cart)= 0.00186278 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 -0.00001 -0.00001 -0.00004 -0.00006 2.63382 R2 2.63653 0.00001 0.00000 0.00005 0.00005 2.63658 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65845 0.00001 0.00001 0.00004 0.00005 2.65850 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66173 -0.00002 -0.00001 -0.00007 -0.00007 2.66165 R7 2.77387 0.00002 -0.00001 0.00006 0.00005 2.77392 R8 2.62916 0.00003 0.00001 0.00008 0.00009 2.62924 R9 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R10 2.64264 -0.00002 0.00000 -0.00006 -0.00006 2.64258 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.54569 0.00000 0.00002 -0.00001 0.00001 2.54570 R14 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R15 2.78026 -0.00001 -0.00008 0.00003 -0.00006 2.78020 R16 2.06090 0.00000 0.00001 -0.00001 0.00000 2.06090 R17 2.54571 0.00000 0.00003 -0.00002 0.00001 2.54572 R18 2.06079 0.00000 0.00001 -0.00003 -0.00002 2.06077 R19 2.77393 0.00000 -0.00002 0.00002 0.00000 2.77392 R20 2.06118 0.00000 0.00000 0.00000 0.00001 2.06118 R21 2.66183 -0.00003 0.00000 -0.00007 -0.00007 2.66176 R22 2.65850 0.00001 0.00001 0.00005 0.00006 2.65855 R23 2.62911 0.00003 0.00001 0.00007 0.00008 2.62918 R24 2.05251 0.00001 0.00000 0.00002 0.00002 2.05253 R25 2.64276 -0.00003 -0.00002 -0.00006 -0.00007 2.64268 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63646 0.00002 0.00002 0.00005 0.00006 2.63652 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63386 -0.00002 -0.00002 -0.00004 -0.00006 2.63380 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09591 0.00000 0.00000 -0.00002 -0.00002 2.09589 A2 2.08975 0.00001 0.00001 0.00005 0.00005 2.08981 A3 2.09752 0.00000 -0.00001 -0.00003 -0.00004 2.09748 A4 2.11721 0.00000 0.00001 -0.00002 0.00000 2.11720 A5 2.08888 0.00000 0.00000 0.00004 0.00004 2.08892 A6 2.07709 0.00000 -0.00001 -0.00002 -0.00003 2.07705 A7 2.05620 0.00001 -0.00001 0.00004 0.00003 2.05624 A8 2.07341 -0.00002 -0.00006 -0.00007 -0.00013 2.07328 A9 2.15357 0.00002 0.00007 0.00002 0.00009 2.15366 A10 2.11058 -0.00001 0.00000 -0.00003 -0.00003 2.11055 A11 2.09174 0.00001 0.00003 0.00001 0.00004 2.09177 A12 2.08081 0.00000 -0.00003 0.00002 -0.00001 2.08080 A13 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A14 2.08681 0.00000 -0.00001 -0.00003 -0.00004 2.08676 A15 2.09385 0.00000 0.00001 0.00004 0.00004 2.09390 A16 2.08392 0.00000 0.00000 0.00002 0.00002 2.08394 A17 2.10051 0.00000 -0.00001 -0.00003 -0.00004 2.10047 A18 2.09875 0.00000 0.00001 0.00001 0.00002 2.09877 A19 2.22352 0.00000 0.00009 -0.00007 0.00002 2.22354 A20 2.00323 -0.00001 -0.00005 -0.00001 -0.00007 2.00317 A21 2.05643 0.00001 -0.00004 0.00009 0.00004 2.05647 A22 2.15852 0.00017 0.00002 -0.00002 0.00000 2.15851 A23 2.08149 0.00056 -0.00007 0.00001 -0.00007 2.08143 A24 2.03110 -0.00017 0.00007 -0.00002 0.00005 2.03115 A25 2.15751 0.00017 0.00001 -0.00005 -0.00004 2.15747 A26 2.03186 -0.00016 0.00007 -0.00003 0.00005 2.03191 A27 2.08197 0.00056 -0.00006 0.00004 -0.00002 2.08195 A28 2.22458 -0.00003 0.00009 -0.00009 0.00000 2.22458 A29 2.05596 0.00001 -0.00005 0.00006 0.00001 2.05597 A30 2.00263 0.00001 -0.00004 0.00003 -0.00001 2.00262 A31 2.15416 -0.00001 0.00006 -0.00001 0.00005 2.15421 A32 2.07270 0.00001 -0.00005 0.00002 -0.00003 2.07267 A33 2.05632 0.00000 -0.00001 -0.00001 -0.00002 2.05630 A34 2.11039 0.00000 0.00001 0.00001 0.00002 2.11041 A35 2.09185 0.00000 0.00003 0.00006 0.00009 2.09193 A36 2.08090 -0.00001 -0.00003 -0.00006 -0.00010 2.08080 A37 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A38 2.08695 -0.00001 -0.00001 -0.00007 -0.00008 2.08687 A39 2.09368 0.00001 0.00001 0.00007 0.00008 2.09376 A40 2.08408 0.00000 0.00000 -0.00001 -0.00001 2.08407 A41 2.09859 0.00001 0.00001 0.00005 0.00006 2.09865 A42 2.10051 -0.00001 -0.00001 -0.00004 -0.00005 2.10046 A43 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A44 2.09754 0.00000 -0.00002 -0.00002 -0.00004 2.09750 A45 2.08992 0.00000 0.00001 0.00001 0.00003 2.08995 A46 2.11728 0.00000 0.00000 0.00000 0.00000 2.11729 A47 2.07680 0.00001 -0.00002 0.00002 0.00000 2.07680 A48 2.08910 0.00000 0.00002 -0.00002 0.00000 2.08910 D1 -0.00374 0.00000 0.00003 -0.00001 0.00002 -0.00372 D2 -3.14113 0.00000 0.00001 -0.00001 0.00000 -3.14113 D3 3.13944 0.00000 0.00001 0.00005 0.00006 3.13950 D4 0.00205 0.00000 -0.00001 0.00005 0.00003 0.00209 D5 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D6 -3.13895 0.00000 -0.00003 -0.00003 -0.00006 -3.13900 D7 3.13801 0.00000 0.00002 -0.00006 -0.00004 3.13797 D8 0.00105 0.00000 -0.00001 -0.00009 -0.00010 0.00096 D9 0.00860 0.00000 -0.00006 0.00003 -0.00002 0.00857 D10 -3.13158 0.00000 -0.00002 0.00017 0.00015 -3.13143 D11 -3.13718 0.00000 -0.00003 0.00004 0.00000 -3.13717 D12 0.00583 0.00000 0.00001 0.00018 0.00018 0.00602 D13 -0.00795 0.00000 0.00005 -0.00005 0.00000 -0.00794 D14 3.12180 0.00000 0.00013 -0.00013 0.00000 3.12180 D15 3.13216 0.00000 0.00001 -0.00019 -0.00018 3.13198 D16 -0.02128 0.00000 0.00009 -0.00028 -0.00019 -0.02146 D17 3.01959 0.00000 0.00096 -0.00112 -0.00015 3.01944 D18 -0.12492 0.00000 0.00101 -0.00101 -0.00001 -0.12493 D19 -0.12050 0.00000 0.00100 -0.00097 0.00003 -0.12047 D20 3.01817 0.00000 0.00105 -0.00087 0.00018 3.01835 D21 0.00248 0.00000 -0.00002 0.00004 0.00002 0.00250 D22 3.13899 0.00000 0.00003 0.00001 0.00005 3.13904 D23 -3.12734 0.00000 -0.00010 0.00012 0.00002 -3.12732 D24 0.00917 0.00000 -0.00005 0.00010 0.00005 0.00922 D25 0.00261 0.00000 -0.00001 -0.00002 -0.00002 0.00259 D26 3.13957 0.00000 0.00002 0.00001 0.00003 3.13961 D27 -3.13388 0.00000 -0.00006 0.00001 -0.00005 -3.13392 D28 0.00308 0.00000 -0.00003 0.00004 0.00001 0.00309 D29 -3.05310 -0.00199 0.00013 0.00025 0.00038 -3.05271 D30 -0.08405 0.00200 0.00026 -0.00001 0.00025 -0.08380 D31 0.09149 -0.00199 0.00009 0.00014 0.00023 0.09172 D32 3.06053 0.00200 0.00022 -0.00012 0.00010 3.06063 D33 2.07345 0.00800 0.00000 0.00000 0.00000 2.07345 D34 -0.90178 0.00405 -0.00015 0.00022 0.00007 -0.90171 D35 -0.90017 0.00405 -0.00012 0.00026 0.00014 -0.90002 D36 2.40779 0.00009 -0.00026 0.00048 0.00021 2.40800 D37 -3.05447 -0.00199 0.00012 0.00040 0.00052 -3.05394 D38 0.09232 -0.00199 0.00015 0.00042 0.00057 0.09289 D39 -0.08374 0.00201 0.00029 0.00017 0.00046 -0.08329 D40 3.06304 0.00201 0.00032 0.00019 0.00051 3.06354 D41 -0.10049 0.00000 0.00157 0.00089 0.00246 -0.09803 D42 3.03933 0.00000 0.00147 0.00081 0.00228 3.04162 D43 3.03605 0.00000 0.00154 0.00087 0.00241 3.03846 D44 -0.10731 0.00000 0.00144 0.00079 0.00224 -0.10508 D45 3.13356 0.00000 -0.00003 0.00003 0.00001 3.13357 D46 -0.01865 0.00000 0.00015 0.00006 0.00021 -0.01844 D47 -0.00628 0.00000 0.00007 0.00011 0.00018 -0.00609 D48 3.12470 0.00000 0.00025 0.00014 0.00039 3.12509 D49 -3.13313 0.00000 0.00000 -0.00004 -0.00004 -3.13317 D50 0.00513 0.00000 0.00001 0.00009 0.00010 0.00523 D51 0.00679 0.00000 -0.00010 -0.00011 -0.00020 0.00659 D52 -3.13814 0.00000 -0.00009 0.00002 -0.00007 -3.13821 D53 0.00185 0.00000 -0.00002 -0.00002 -0.00004 0.00181 D54 3.13912 0.00000 0.00008 -0.00005 0.00003 3.13915 D55 -3.12919 0.00000 -0.00020 -0.00005 -0.00025 -3.12943 D56 0.00807 0.00000 -0.00009 -0.00008 -0.00017 0.00790 D57 0.00227 0.00000 -0.00001 -0.00007 -0.00008 0.00219 D58 3.13992 0.00000 0.00005 -0.00001 0.00004 3.13996 D59 -3.13497 0.00000 -0.00012 -0.00004 -0.00016 -3.13513 D60 0.00267 0.00000 -0.00005 0.00002 -0.00004 0.00264 D61 -0.00178 0.00000 -0.00001 0.00007 0.00006 -0.00172 D62 3.13837 0.00000 0.00006 0.00002 0.00008 3.13845 D63 -3.13942 0.00000 -0.00007 0.00001 -0.00006 -3.13949 D64 0.00073 0.00000 0.00000 -0.00004 -0.00004 0.00068 D65 -0.00285 0.00000 0.00006 0.00002 0.00008 -0.00277 D66 -3.14108 0.00000 0.00006 -0.00011 -0.00005 -3.14114 D67 3.14018 0.00000 0.00000 0.00007 0.00007 3.14024 D68 0.00194 0.00000 -0.00001 -0.00006 -0.00007 0.00187 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007075 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-6.701726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504776 1.002712 -0.143400 2 6 0 0.620466 1.226837 1.227347 3 6 0 1.336852 0.342864 2.054704 4 6 0 1.945191 -0.774937 1.451151 5 6 0 1.830933 -0.999263 0.082781 6 6 0 1.109038 -0.113290 -0.723087 7 1 0 1.023596 -0.290856 -1.791649 8 1 0 2.311454 -1.867816 -0.360254 9 1 0 2.521880 -1.468835 2.055905 10 6 0 1.412524 0.625430 3.493160 11 6 0 1.933341 -0.160754 4.455146 12 6 0 1.870342 0.156035 5.890473 13 6 0 1.250663 -0.621629 6.799325 14 6 0 1.048466 -0.340044 8.225702 15 6 0 1.596133 0.780241 8.880694 16 6 0 1.362920 1.001617 10.234331 17 6 0 0.578559 0.110688 10.973707 18 6 0 0.031826 -1.007052 10.342613 19 6 0 0.266541 -1.228147 8.986677 20 1 0 -0.163097 -2.101355 8.500792 21 1 0 -0.577269 -1.709167 10.905955 22 1 0 0.400016 0.286292 12.031041 23 1 0 1.798283 1.872129 10.718299 24 1 0 2.217763 1.479091 8.328510 25 1 0 0.848440 -1.577448 6.461211 26 1 0 2.216503 1.147560 6.184178 27 1 0 2.287012 -1.158883 4.194338 28 1 0 0.995593 1.587902 3.792438 29 1 0 0.146392 2.098739 1.672543 30 1 0 -0.056461 1.701338 -0.758432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393759 0.000000 3 C 2.441191 1.406818 0.000000 4 C 2.788804 2.410827 1.408486 0.000000 5 C 2.412002 2.780429 2.435960 1.391336 0.000000 6 C 1.395217 2.416369 2.824199 2.421620 1.398393 7 H 2.158522 3.402976 3.910775 3.405793 2.160352 8 H 3.398682 3.867402 3.415988 2.147026 1.086998 9 H 3.874816 3.401254 2.164843 1.086182 2.142691 10 C 3.767083 2.474460 1.467898 2.532698 3.800707 11 C 4.953896 3.750698 2.524193 3.066161 4.453219 12 C 6.244138 4.945053 3.877195 4.536506 5.921617 13 C 7.169119 5.904313 4.842427 5.395261 6.752132 14 C 8.493554 7.184377 6.215363 6.847465 8.206947 15 C 9.092570 7.728201 6.844901 7.598587 8.979145 16 C 10.413151 9.040338 8.206152 8.979946 10.357438 17 C 11.153082 9.810152 8.954191 9.660802 11.018744 18 C 10.687343 9.403447 8.497929 9.097963 10.416381 19 C 9.401691 8.146128 7.187898 7.733525 9.043178 20 H 9.208873 8.037029 7.055218 7.476744 8.720876 21 H 11.428620 10.184799 9.285436 9.830000 11.110557 22 H 12.195952 10.846798 10.020387 10.744666 12.102111 23 H 10.972946 9.585500 8.809622 9.638909 11.016360 24 H 8.656473 7.282960 6.436432 7.242445 8.618812 25 H 7.099029 5.942164 4.831505 5.191106 6.479503 26 H 6.556617 5.208050 4.298124 5.115774 6.479549 27 H 5.163800 4.155968 2.781381 2.790937 4.139854 28 H 4.009260 2.617399 2.164785 3.459244 4.599214 29 H 2.151131 1.087731 2.155537 3.397456 3.868157 30 H 1.086890 2.150977 3.420601 3.875669 3.400462 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 H 2.157733 2.488829 0.000000 9 H 3.399474 4.293735 2.457903 0.000000 10 C 4.291218 5.377736 4.676873 2.771699 0.000000 11 C 5.243647 6.314033 5.122998 2.795320 1.347128 12 C 6.662680 7.741556 6.584993 4.215284 2.485365 13 C 7.540899 8.600337 7.344238 4.983351 3.537243 14 C 8.951867 10.017502 8.811802 6.442943 4.843721 15 C 9.657550 10.741227 9.639451 7.245212 5.392885 16 C 11.016918 12.099992 11.017195 8.621657 6.751842 17 C 11.710960 12.779421 11.635122 9.262753 7.544472 18 C 11.153874 12.195772 10.976747 8.665053 7.175398 19 C 9.809802 10.845457 9.589367 7.292467 5.909971 20 H 9.521065 10.517627 9.203047 7.010403 5.915600 21 H 11.858544 12.876471 11.631738 9.380078 8.022415 22 H 12.780069 13.848780 12.721555 10.348242 8.604395 23 H 11.632810 12.719176 11.704053 9.312502 7.342051 24 H 9.257233 10.342938 9.311562 6.937458 4.975717 25 H 7.336608 8.354381 6.982629 4.713695 3.739009 26 H 7.108202 8.191818 7.206323 4.897082 2.856673 27 H 5.163522 6.179137 4.609500 2.173506 2.107167 28 H 4.826685 5.891735 5.560425 3.832589 1.090758 29 H 3.399824 4.298869 4.955130 4.303196 2.662401 30 H 2.156969 2.490562 4.301677 4.961686 4.625098 11 12 13 14 15 11 C 0.000000 12 C 1.471220 0.000000 13 C 2.484679 1.347136 0.000000 14 C 3.877143 2.524850 1.467898 0.000000 15 C 4.537032 3.066960 2.533118 1.408543 0.000000 16 C 5.922454 4.454389 3.800893 2.435882 1.391304 17 C 6.663389 5.245000 4.291093 2.824094 2.421665 18 C 6.244537 4.955246 3.766829 2.441264 2.789029 19 C 4.944928 3.751615 2.474038 1.406846 2.410948 20 H 4.952599 4.005552 2.661446 2.155407 3.397472 21 H 7.093213 5.884287 4.624768 3.420711 3.875888 22 H 7.742424 6.315489 5.377618 3.910677 3.405785 23 H 6.586193 5.124263 4.677293 3.415988 2.147062 24 H 4.215796 2.795569 2.772492 2.164966 1.086150 25 H 2.684833 2.091647 1.090731 2.164396 3.460006 26 H 2.186645 1.090510 2.107435 2.783001 2.791233 27 H 1.090580 2.186206 2.854579 4.296090 5.118539 28 H 2.091973 2.686481 3.740115 4.834625 5.186841 29 H 4.005169 4.953487 5.907937 7.050198 7.469781 30 H 5.882865 7.092846 8.014016 9.279158 9.823046 16 17 18 19 20 16 C 0.000000 17 C 1.398447 0.000000 18 C 2.412113 1.395185 0.000000 19 C 2.780384 2.416221 1.393749 0.000000 20 H 3.868116 3.399780 2.151232 1.087734 0.000000 21 H 3.400553 2.156942 1.086883 2.151052 2.471873 22 H 2.160334 1.086586 2.158493 3.402866 4.298909 23 H 1.086995 2.157692 3.398705 3.867358 4.955091 24 H 2.142636 3.399497 3.875028 3.401410 4.303228 25 H 4.599206 4.825480 4.007180 2.615070 2.336145 26 H 4.141696 5.166968 5.167954 4.159367 4.645928 27 H 6.480988 7.105664 6.550588 5.201308 5.043494 28 H 6.478939 7.343481 7.111078 5.953299 6.092765 29 H 8.717100 9.521070 9.210276 8.036116 8.022566 30 H 11.106083 11.856497 11.427002 10.181029 10.010249 21 22 23 24 25 21 H 0.000000 22 H 2.490534 0.000000 23 H 4.301644 2.488639 0.000000 24 H 4.961896 4.293683 2.457953 0.000000 25 H 4.669662 5.890468 5.560987 3.834616 0.000000 26 H 6.185566 6.182816 4.610658 2.169810 3.061701 27 H 7.317972 8.189212 7.210267 4.904598 2.717241 28 H 7.996667 8.362027 6.978012 4.699095 4.142879 29 H 10.013976 10.518925 9.198141 6.998317 6.077710 30 H 12.163910 12.875611 11.626891 9.369846 7.980760 26 27 28 29 30 26 H 0.000000 27 H 3.046984 0.000000 28 H 2.721202 3.061717 0.000000 29 H 5.054201 4.642608 2.340096 0.000000 30 H 7.326177 6.180830 4.672269 2.471582 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2978009 0.1461184 0.1433078 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1780886998 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000209 -0.000033 -0.000032 Rot= 1.000000 -0.000001 0.000008 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104755412 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002213 0.000001127 -0.000000113 2 6 -0.000002657 0.000000858 -0.000001732 3 6 0.000003140 -0.000010262 -0.000008257 4 6 -0.000001761 0.000001937 0.000009089 5 6 -0.000002057 0.000002352 -0.000008742 6 6 0.000004433 -0.000005230 0.000004252 7 1 0.000000590 -0.000002772 -0.000000542 8 1 0.000001338 -0.000000800 0.000000917 9 1 0.000002450 0.000001148 -0.000000309 10 6 0.006638106 0.003747390 -0.000522631 11 6 -0.006717342 -0.007597019 0.001370295 12 6 -0.006419421 0.007704133 -0.001968897 13 6 0.006496456 -0.003849503 0.001127544 14 6 0.000001756 0.000007263 0.000005740 15 6 -0.000001639 -0.000007182 -0.000011216 16 6 -0.000004607 -0.000000041 0.000013149 17 6 0.000003434 0.000008279 -0.000003052 18 6 0.000001735 -0.000003455 -0.000001698 19 6 -0.000000262 -0.000001161 -0.000001559 20 1 0.000000596 -0.000000278 0.000002000 21 1 0.000000254 0.000000782 0.000000059 22 1 -0.000001210 0.000000363 0.000000404 23 1 -0.000000420 0.000002244 -0.000003195 24 1 -0.000001245 0.000003306 0.000000086 25 1 0.000001295 -0.000001246 0.000000744 26 1 -0.000000106 0.000001188 -0.000000949 27 1 0.000000783 0.000000480 0.000001502 28 1 -0.000000568 0.000000106 -0.000002338 29 1 -0.000000619 -0.000001634 -0.000000023 30 1 -0.000000240 -0.000002374 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704133 RMS 0.001902717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008007264 RMS 0.000939085 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.03D-08 DEPred=-6.70D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.93D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00088 0.00141 0.00901 0.01792 0.01888 Eigenvalues --- 0.02013 0.02048 0.02054 0.02062 0.02104 Eigenvalues --- 0.02129 0.02134 0.02143 0.02161 0.02185 Eigenvalues --- 0.02204 0.02311 0.02337 0.02383 0.02484 Eigenvalues --- 0.02574 0.02641 0.02709 0.02809 0.02874 Eigenvalues --- 0.02886 0.12560 0.12842 0.13563 0.13976 Eigenvalues --- 0.14630 0.15098 0.15496 0.15652 0.15841 Eigenvalues --- 0.15974 0.15985 0.16004 0.16023 0.16108 Eigenvalues --- 0.16550 0.18585 0.20627 0.21666 0.21901 Eigenvalues --- 0.21954 0.22227 0.22354 0.22749 0.23426 Eigenvalues --- 0.24985 0.25900 0.33493 0.34500 0.34682 Eigenvalues --- 0.34856 0.35036 0.35063 0.35088 0.35151 Eigenvalues --- 0.35163 0.35178 0.35204 0.35210 0.35250 Eigenvalues --- 0.35329 0.35402 0.35531 0.36937 0.38025 Eigenvalues --- 0.39635 0.41658 0.42067 0.42349 0.42594 Eigenvalues --- 0.44633 0.45412 0.45764 0.46914 0.46983 Eigenvalues --- 0.47702 0.56723 0.602971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.09785077D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11944 -0.13108 0.01165 Iteration 1 RMS(Cart)= 0.00026215 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63382 0.00000 -0.00001 0.00000 0.00000 2.63382 R2 2.63658 0.00000 0.00001 0.00000 0.00001 2.63659 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65850 0.00000 0.00001 0.00000 0.00001 2.65851 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66165 0.00000 -0.00001 -0.00001 -0.00002 2.66164 R7 2.77392 0.00001 0.00001 0.00002 0.00003 2.77395 R8 2.62924 0.00000 0.00001 0.00001 0.00002 2.62926 R9 2.05259 0.00000 0.00000 0.00000 0.00000 2.05258 R10 2.64258 -0.00001 -0.00001 -0.00001 -0.00002 2.64256 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.54570 0.00000 0.00000 -0.00001 -0.00001 2.54569 R14 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R15 2.78020 0.00001 0.00000 0.00002 0.00002 2.78022 R16 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R17 2.54572 0.00000 0.00000 -0.00001 -0.00001 2.54571 R18 2.06077 0.00000 0.00000 0.00000 0.00000 2.06076 R19 2.77392 0.00000 0.00000 0.00001 0.00001 2.77393 R20 2.06118 0.00000 0.00000 0.00000 0.00000 2.06119 R21 2.66176 -0.00001 -0.00001 -0.00001 -0.00002 2.66174 R22 2.65855 0.00000 0.00001 0.00000 0.00000 2.65856 R23 2.62918 0.00001 0.00001 0.00001 0.00002 2.62920 R24 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R25 2.64268 -0.00001 -0.00001 -0.00001 -0.00002 2.64266 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63652 0.00000 0.00001 0.00001 0.00001 2.63653 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63380 0.00000 -0.00001 0.00000 -0.00001 2.63380 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09589 0.00000 0.00000 0.00000 -0.00001 2.09589 A2 2.08981 0.00000 0.00001 0.00000 0.00001 2.08981 A3 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A4 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A5 2.08892 0.00000 0.00000 0.00000 0.00001 2.08893 A6 2.07705 0.00000 0.00000 0.00000 -0.00001 2.07705 A7 2.05624 0.00000 0.00000 0.00000 0.00001 2.05625 A8 2.07328 0.00000 -0.00001 0.00000 -0.00001 2.07327 A9 2.15366 0.00000 0.00001 0.00000 0.00001 2.15367 A10 2.11055 0.00000 0.00000 0.00000 -0.00001 2.11054 A11 2.09177 0.00000 0.00000 0.00001 0.00001 2.09178 A12 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A13 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A14 2.08676 0.00000 0.00000 0.00000 -0.00001 2.08676 A15 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A16 2.08394 0.00000 0.00000 0.00000 0.00001 2.08394 A17 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A18 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09876 A19 2.22354 -0.00001 0.00000 -0.00002 -0.00002 2.22352 A20 2.00317 0.00000 0.00000 0.00000 -0.00001 2.00316 A21 2.05647 0.00000 0.00001 0.00002 0.00003 2.05651 A22 2.15851 0.00017 0.00000 0.00001 0.00001 2.15852 A23 2.08143 0.00057 0.00000 0.00001 0.00001 2.08143 A24 2.03115 -0.00017 0.00000 -0.00002 -0.00002 2.03113 A25 2.15747 0.00017 -0.00001 -0.00001 -0.00001 2.15746 A26 2.03191 -0.00017 0.00000 -0.00001 -0.00001 2.03190 A27 2.08195 0.00056 0.00000 0.00002 0.00002 2.08198 A28 2.22458 -0.00001 -0.00001 -0.00001 -0.00002 2.22457 A29 2.05597 0.00000 0.00000 0.00001 0.00001 2.05599 A30 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A31 2.15421 0.00000 0.00000 -0.00001 0.00000 2.15420 A32 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A33 2.05630 0.00000 0.00000 0.00000 0.00000 2.05631 A34 2.11041 0.00000 0.00000 0.00001 0.00001 2.11041 A35 2.09193 0.00000 0.00001 0.00001 0.00002 2.09195 A36 2.08080 0.00000 -0.00001 -0.00001 -0.00002 2.08078 A37 2.10255 0.00000 0.00000 -0.00001 -0.00001 2.10254 A38 2.08687 0.00000 -0.00001 -0.00001 -0.00002 2.08685 A39 2.09376 0.00000 0.00001 0.00002 0.00003 2.09378 A40 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A41 2.09865 0.00000 0.00001 0.00000 0.00001 2.09866 A42 2.10046 0.00000 0.00000 -0.00001 -0.00001 2.10045 A43 2.09573 0.00000 0.00000 0.00000 0.00001 2.09574 A44 2.09750 0.00000 0.00000 0.00000 -0.00001 2.09749 A45 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A46 2.11729 0.00000 0.00000 -0.00001 -0.00001 2.11728 A47 2.07680 0.00000 0.00000 0.00001 0.00001 2.07681 A48 2.08910 0.00000 0.00000 -0.00001 -0.00001 2.08909 D1 -0.00372 0.00000 0.00000 0.00001 0.00001 -0.00370 D2 -3.14113 0.00000 0.00000 -0.00001 -0.00001 -3.14114 D3 3.13950 0.00000 0.00001 0.00001 0.00002 3.13952 D4 0.00209 0.00000 0.00001 -0.00001 0.00000 0.00208 D5 -0.00199 0.00000 0.00000 -0.00001 -0.00001 -0.00200 D6 -3.13900 0.00000 0.00000 -0.00001 -0.00002 -3.13902 D7 3.13797 0.00000 -0.00001 -0.00001 -0.00001 3.13795 D8 0.00096 0.00000 -0.00001 -0.00001 -0.00002 0.00094 D9 0.00857 0.00000 0.00000 -0.00001 -0.00001 0.00856 D10 -3.13143 0.00000 0.00002 -0.00004 -0.00002 -3.13145 D11 -3.13717 0.00000 0.00000 0.00001 0.00001 -3.13716 D12 0.00602 0.00000 0.00002 -0.00003 0.00000 0.00601 D13 -0.00794 0.00000 0.00000 0.00001 0.00001 -0.00794 D14 3.12180 0.00000 -0.00001 -0.00002 -0.00003 3.12177 D15 3.13198 0.00000 -0.00002 0.00004 0.00002 3.13200 D16 -0.02146 0.00000 -0.00003 0.00002 -0.00001 -0.02148 D17 3.01944 0.00000 -0.00009 0.00024 0.00014 3.01958 D18 -0.12493 0.00000 -0.00008 0.00019 0.00011 -0.12481 D19 -0.12047 0.00000 -0.00008 0.00020 0.00013 -0.12034 D20 3.01835 0.00000 -0.00006 0.00016 0.00010 3.01845 D21 0.00250 0.00000 0.00000 -0.00001 0.00000 0.00250 D22 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D23 -3.12732 0.00000 0.00001 0.00002 0.00003 -3.12729 D24 0.00922 0.00000 0.00001 0.00003 0.00004 0.00925 D25 0.00259 0.00000 0.00000 0.00001 0.00000 0.00260 D26 3.13961 0.00000 0.00000 0.00001 0.00001 3.13962 D27 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D28 0.00309 0.00000 0.00000 0.00000 0.00001 0.00309 D29 -3.05271 -0.00200 0.00004 -0.00002 0.00002 -3.05269 D30 -0.08380 0.00200 0.00001 -0.00001 0.00000 -0.08381 D31 0.09172 -0.00200 0.00002 0.00003 0.00005 0.09177 D32 3.06063 0.00200 -0.00001 0.00004 0.00003 3.06066 D33 2.07345 0.00801 0.00000 0.00000 0.00000 2.07345 D34 -0.90171 0.00405 0.00002 -0.00004 -0.00002 -0.90174 D35 -0.90002 0.00405 0.00003 0.00000 0.00002 -0.90000 D36 2.40800 0.00009 0.00005 -0.00005 0.00000 2.40799 D37 -3.05394 -0.00200 0.00005 -0.00008 -0.00002 -3.05397 D38 0.09289 -0.00200 0.00006 -0.00001 0.00004 0.09293 D39 -0.08329 0.00200 0.00003 -0.00003 0.00000 -0.08328 D40 3.06354 0.00200 0.00004 0.00003 0.00007 3.06361 D41 -0.09803 0.00000 0.00017 0.00015 0.00032 -0.09770 D42 3.04162 0.00000 0.00016 0.00017 0.00033 3.04195 D43 3.03846 0.00000 0.00017 0.00009 0.00026 3.03872 D44 -0.10508 0.00000 0.00015 0.00011 0.00027 -0.10481 D45 3.13357 0.00000 0.00000 0.00002 0.00002 3.13359 D46 -0.01844 0.00000 0.00001 0.00005 0.00007 -0.01837 D47 -0.00609 0.00000 0.00002 0.00000 0.00001 -0.00608 D48 3.12509 0.00000 0.00003 0.00003 0.00006 3.12515 D49 -3.13317 0.00000 0.00000 -0.00002 -0.00003 -3.13319 D50 0.00523 0.00000 0.00001 -0.00003 -0.00002 0.00521 D51 0.00659 0.00000 -0.00002 0.00000 -0.00002 0.00656 D52 -3.13821 0.00000 0.00000 -0.00001 -0.00001 -3.13822 D53 0.00181 0.00000 0.00000 0.00000 -0.00001 0.00180 D54 3.13915 0.00000 0.00000 0.00002 0.00002 3.13917 D55 -3.12943 0.00000 -0.00001 -0.00004 -0.00005 -3.12949 D56 0.00790 0.00000 -0.00001 -0.00002 -0.00003 0.00788 D57 0.00219 0.00000 -0.00001 0.00002 0.00001 0.00220 D58 3.13996 0.00000 0.00000 0.00002 0.00002 3.13998 D59 -3.13513 0.00000 -0.00001 -0.00001 -0.00002 -3.13515 D60 0.00264 0.00000 0.00000 -0.00001 -0.00001 0.00263 D61 -0.00172 0.00000 0.00001 -0.00002 -0.00001 -0.00173 D62 3.13845 0.00000 0.00000 0.00002 0.00002 3.13848 D63 -3.13949 0.00000 0.00000 -0.00002 -0.00002 -3.13951 D64 0.00068 0.00000 -0.00001 0.00002 0.00002 0.00070 D65 -0.00277 0.00000 0.00000 0.00002 0.00002 -0.00274 D66 -3.14114 0.00000 -0.00001 0.00002 0.00001 -3.14112 D67 3.14024 0.00000 0.00001 -0.00003 -0.00002 3.14023 D68 0.00187 0.00000 -0.00001 -0.00002 -0.00003 0.00185 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-8.041812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4068 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4679 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3471 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4712 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3471 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0905 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4679 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4085 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4068 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0859 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7371 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.177 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3068 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6864 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0063 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8138 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7903 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3959 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9256 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8499 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2211 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4651 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5627 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9716 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4009 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.348 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2506 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3995 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7731 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8273 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6737 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2571 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.3766 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6139 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.4197 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.2872 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.4593 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7986 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7416 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.427 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7554 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8176 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9173 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.859 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.221 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4672 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5689 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9634 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4084 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2438 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3474 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0767 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1778 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7455 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3116 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9917 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6964 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.213 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9735 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8802 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1196 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1142 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8516 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7922 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0549 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4912 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4175 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7466 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3447 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4552 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.866 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.449 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.2298 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.0009 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -7.1577 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.9024 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.939 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1432 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8535 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.1823 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5281 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1486 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8862 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5606 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.177 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -174.9076 -DE/DX = -0.002 ! ! D30 D(3,10,11,27) -4.8016 -DE/DX = 0.002 ! ! D31 D(28,10,11,12) 5.2553 -DE/DX = -0.002 ! ! D32 D(28,10,11,27) 175.3613 -DE/DX = 0.002 ! ! D33 D(10,11,12,13) 118.8001 -DE/DX = 0.008 ! ! D34 D(10,11,12,26) -51.6642 -DE/DX = 0.004 ! ! D35 D(27,11,12,13) -51.5675 -DE/DX = 0.004 ! ! D36 D(27,11,12,26) 137.9682 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -174.9781 -DE/DX = -0.002 ! ! D38 D(11,12,13,25) 5.322 -DE/DX = -0.002 ! ! D39 D(26,12,13,14) -4.7719 -DE/DX = 0.002 ! ! D40 D(26,12,13,25) 175.5282 -DE/DX = 0.002 ! ! D41 D(12,13,14,15) -5.6165 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.2718 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.0912 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.0205 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5402 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.0563 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3491 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.0543 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5173 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2995 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3773 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8059 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1038 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8601 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3034 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4529 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1254 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9064 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.63 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1511 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0985 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.82 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8793 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0392 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1584 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9739 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9227 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01845154 RMS(Int)= 0.00368576 Iteration 2 RMS(Cart)= 0.00014987 RMS(Int)= 0.00368521 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00368521 Iteration 1 RMS(Cart)= 0.00931703 RMS(Int)= 0.00186493 Iteration 2 RMS(Cart)= 0.00471098 RMS(Int)= 0.00208517 Iteration 3 RMS(Cart)= 0.00238405 RMS(Int)= 0.00233474 Iteration 4 RMS(Cart)= 0.00120701 RMS(Int)= 0.00248586 Iteration 5 RMS(Cart)= 0.00061123 RMS(Int)= 0.00256748 Iteration 6 RMS(Cart)= 0.00030957 RMS(Int)= 0.00261000 Iteration 7 RMS(Cart)= 0.00015679 RMS(Int)= 0.00263181 Iteration 8 RMS(Cart)= 0.00007942 RMS(Int)= 0.00264293 Iteration 9 RMS(Cart)= 0.00004022 RMS(Int)= 0.00264858 Iteration 10 RMS(Cart)= 0.00002037 RMS(Int)= 0.00265145 Iteration 11 RMS(Cart)= 0.00001032 RMS(Int)= 0.00265290 Iteration 12 RMS(Cart)= 0.00000523 RMS(Int)= 0.00265364 Iteration 13 RMS(Cart)= 0.00000265 RMS(Int)= 0.00265401 Iteration 14 RMS(Cart)= 0.00000134 RMS(Int)= 0.00265420 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00265429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547525 1.020116 -0.169208 2 6 0 0.644769 1.243652 1.203077 3 6 0 1.329596 0.346683 2.043147 4 6 0 1.925615 -0.783750 1.450925 5 6 0 1.829752 -1.007515 0.081033 6 6 0 1.139111 -0.108418 -0.737640 7 1 0 1.067982 -0.285633 -1.807318 8 1 0 2.300267 -1.886012 -0.353073 9 1 0 2.478292 -1.488175 2.065895 10 6 0 1.386884 0.629563 3.482414 11 6 0 1.876037 -0.165523 4.453706 12 6 0 1.813247 0.161726 5.886708 13 6 0 1.223889 -0.625274 6.807657 14 6 0 1.040052 -0.343740 8.236541 15 6 0 1.576510 0.788878 8.879493 16 6 0 1.361659 1.009405 10.236324 17 6 0 0.607386 0.105331 10.990949 18 6 0 0.072205 -1.024672 10.371861 19 6 0 0.288506 -1.244887 9.012715 20 1 0 -0.132001 -2.127698 8.536263 21 1 0 -0.513526 -1.737013 10.947073 22 1 0 0.443110 0.280334 12.050701 23 1 0 1.787893 1.889647 10.710748 24 1 0 2.174967 1.498282 8.315236 25 1 0 0.834667 -1.589626 6.478636 26 1 0 2.159812 1.155591 6.171909 27 1 0 2.229023 -1.166088 4.201438 28 1 0 0.984106 1.600476 3.773747 29 1 0 0.180742 2.125372 1.639459 30 1 0 0.010600 1.728965 -0.794218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393768 0.000000 3 C 2.441242 1.406862 0.000000 4 C 2.788888 2.410883 1.408490 0.000000 5 C 2.412056 2.780454 2.435960 1.391354 0.000000 6 C 1.395235 2.416372 2.824213 2.421669 1.398423 7 H 2.158532 3.402984 3.910798 3.405848 2.160388 8 H 3.398748 3.867437 3.415991 2.147034 1.087009 9 H 3.874928 3.401344 2.164884 1.086211 2.142735 10 C 3.767147 2.474514 1.467921 2.532712 3.800730 11 C 4.953990 3.750785 2.524232 3.066163 4.453242 12 C 6.246039 4.946949 3.878284 4.536818 5.922268 13 C 7.200099 5.936294 4.863788 5.404823 6.764662 14 C 8.529906 7.221196 6.238481 6.857289 8.220495 15 C 9.109954 7.746116 6.855080 7.601227 8.983544 16 C 10.437338 9.064676 8.219999 8.984247 10.364218 17 C 11.197745 9.853913 8.980144 9.671620 11.034440 18 C 10.748080 9.462543 8.533998 9.114618 10.439847 19 C 9.460710 8.204279 7.224392 7.750706 9.066792 20 H 9.282010 8.108328 7.100660 7.499466 8.751811 21 H 11.502142 10.255314 9.328385 9.850631 11.139746 22 H 12.242727 10.892181 10.046960 10.755712 12.118345 23 H 10.984900 9.597909 8.815786 9.639001 11.017538 24 H 8.652341 7.279365 6.432724 7.237998 8.613959 25 H 7.147519 5.991248 4.864957 5.207445 6.500644 26 H 6.544278 5.195421 4.288387 5.109166 6.471996 27 H 5.168120 4.160154 2.784899 2.793485 4.142741 28 H 4.009278 2.617406 2.164795 3.459259 4.599225 29 H 2.151138 1.087740 2.155589 3.397516 3.868192 30 H 1.086919 2.151020 3.420686 3.875782 3.400545 6 7 8 9 10 6 C 0.000000 7 H 1.086588 0.000000 8 H 2.157780 2.488889 0.000000 9 H 3.399551 4.293816 2.457920 0.000000 10 C 4.291255 5.377783 4.676894 2.771735 0.000000 11 C 5.243701 6.314096 5.123005 2.795311 1.347160 12 C 6.664040 7.742970 6.585232 4.214626 2.486219 13 C 7.563455 8.623077 7.350109 4.980205 3.557868 14 C 8.977813 10.044065 8.817494 6.438567 4.865114 15 C 9.668801 10.752725 9.639457 7.240394 5.402758 16 C 11.032994 12.116628 11.018155 8.616304 6.764630 17 C 11.742582 12.812518 11.641225 9.257221 7.567068 18 C 11.198162 12.242146 10.987737 8.659859 7.206202 19 C 9.853148 10.890402 9.600843 7.287844 5.941735 20 H 9.575934 10.574631 9.219253 7.006303 5.954064 21 H 11.912852 12.933760 11.646154 9.374872 8.058124 22 H 12.813166 13.883641 12.727753 10.342435 8.627179 23 H 11.639535 12.726040 11.701549 9.306977 7.348294 24 H 9.252516 10.337982 9.306381 6.932907 4.973119 25 H 7.373012 8.391178 6.993430 4.709998 3.769229 26 H 7.097987 8.181520 7.200448 4.893902 2.847368 27 H 5.167308 6.182909 4.611609 2.174033 2.109633 28 H 4.826693 5.891751 5.560442 3.832639 1.090770 29 H 3.399837 4.298884 4.955175 4.303290 2.662463 30 H 2.157015 2.490588 4.301772 4.961828 4.625195 11 12 13 14 15 11 C 0.000000 12 C 1.471233 0.000000 13 C 2.485509 1.347167 0.000000 14 C 3.878204 2.524885 1.467912 0.000000 15 C 4.537420 3.066941 2.533115 1.408545 0.000000 16 C 5.923150 4.454397 3.800909 2.435892 1.391325 17 C 6.664711 5.245051 4.291129 2.824115 2.421711 18 C 6.246319 4.955337 3.766887 2.441308 2.789096 19 C 4.946700 3.751708 2.474094 1.406888 2.410996 20 H 4.954757 4.005695 2.661539 2.155468 3.397533 21 H 7.095308 5.884418 4.624860 3.420789 3.875985 22 H 7.743798 6.315549 5.377662 3.910707 3.405844 23 H 6.586506 5.124229 4.677290 3.415990 2.147061 24 H 4.215331 2.795527 2.772513 2.165010 1.086181 25 H 2.685677 2.091705 1.090745 2.164404 3.460018 26 H 2.185884 1.090512 2.109884 2.786497 2.793874 27 H 1.090582 2.185427 2.845198 4.286253 5.111933 28 H 2.092042 2.687393 3.770421 4.868227 5.203679 29 H 4.005273 4.955815 5.946804 7.096226 7.493496 30 H 5.882997 7.095108 8.050032 9.322580 9.844619 16 17 18 19 20 16 C 0.000000 17 C 1.398476 0.000000 18 C 2.412163 1.395204 0.000000 19 C 2.780416 2.416233 1.393757 0.000000 20 H 3.868158 3.399793 2.151229 1.087744 0.000000 21 H 3.400632 2.156989 1.086913 2.151089 2.471882 22 H 2.160380 1.086595 2.158498 3.402876 4.298912 23 H 1.087004 2.157751 3.398776 3.867400 4.955142 24 H 2.142673 3.399567 3.875126 3.401497 4.303333 25 H 4.599229 4.825505 4.007209 2.615089 2.336193 26 H 4.144622 5.170708 5.172161 4.163444 4.650007 27 H 6.473403 7.095327 6.538041 5.188468 5.028900 28 H 6.500524 7.380066 7.159474 6.002228 6.150328 29 H 8.749059 9.576688 9.283825 8.107722 8.108780 30 H 11.136247 11.911444 11.500767 10.251681 10.097131 21 22 23 24 25 21 H 0.000000 22 H 2.490549 0.000000 23 H 4.301748 2.488736 0.000000 24 H 4.962024 4.293766 2.457940 0.000000 25 H 4.669719 5.890499 5.561003 3.834668 0.000000 26 H 6.189999 6.186546 4.612833 2.170604 3.063709 27 H 7.304185 8.178787 7.204390 4.901543 2.703561 28 H 8.052226 8.399014 6.989398 4.696139 4.185154 29 H 10.101074 10.576718 9.215573 6.995440 6.135672 30 H 12.253392 12.933582 11.642544 9.365888 8.036575 26 27 28 29 30 26 H 0.000000 27 H 3.045938 0.000000 28 H 2.707653 3.063758 0.000000 29 H 5.039870 4.646816 2.340106 0.000000 30 H 7.312646 6.185411 4.672315 2.471613 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3354169 0.1455294 0.1423368 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6560460649 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003083 0.003098 -0.000138 Rot= 1.000000 -0.000163 0.000000 -0.000019 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105727684 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006485 0.000010735 0.000022026 2 6 -0.000008130 -0.000002014 -0.000048853 3 6 -0.000110541 -0.000005231 0.000161975 4 6 0.000018046 -0.000000728 -0.000022197 5 6 0.000013479 0.000016708 0.000005210 6 6 -0.000002817 -0.000004394 0.000002546 7 1 -0.000000391 -0.000005309 0.000008121 8 1 -0.000004607 0.000005721 0.000001973 9 1 -0.000031228 -0.000003902 -0.000016214 10 6 0.006385019 0.003353396 -0.000706611 11 6 -0.005388803 -0.006205268 0.002238001 12 6 -0.005027906 0.006294551 -0.002710444 13 6 0.006227378 -0.003456322 0.001285994 14 6 -0.000120913 -0.000009473 -0.000172478 15 6 0.000005478 0.000005957 0.000019839 16 6 -0.000001826 -0.000015242 -0.000001881 17 6 0.000015657 0.000024508 -0.000003339 18 6 0.000015887 -0.000019937 -0.000018738 19 6 0.000003541 -0.000001024 0.000044235 20 1 0.000000293 0.000008850 0.000001855 21 1 0.000010162 0.000014516 -0.000011638 22 1 -0.000000689 0.000004032 -0.000007867 23 1 -0.000006756 -0.000003461 -0.000003214 24 1 -0.000030423 0.000006093 0.000011713 25 1 -0.000063255 0.000062922 -0.000042715 26 1 -0.000917525 0.000225447 -0.000026142 27 1 -0.000920864 -0.000208043 -0.000062124 28 1 -0.000070156 -0.000064577 0.000039396 29 1 -0.000003649 -0.000012054 -0.000000666 30 1 0.000009055 -0.000016457 0.000012239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385019 RMS 0.001671988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007280187 RMS 0.000865373 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.00141 0.00901 0.01792 0.01888 Eigenvalues --- 0.02012 0.02041 0.02054 0.02062 0.02104 Eigenvalues --- 0.02128 0.02134 0.02143 0.02161 0.02184 Eigenvalues --- 0.02204 0.02310 0.02337 0.02383 0.02484 Eigenvalues --- 0.02572 0.02641 0.02708 0.02809 0.02872 Eigenvalues --- 0.02882 0.12569 0.12848 0.13572 0.13998 Eigenvalues --- 0.14634 0.15109 0.15497 0.15657 0.15844 Eigenvalues --- 0.15974 0.15986 0.16004 0.16025 0.16111 Eigenvalues --- 0.16550 0.18581 0.20626 0.21666 0.21901 Eigenvalues --- 0.21954 0.22227 0.22352 0.22749 0.23426 Eigenvalues --- 0.24985 0.25901 0.33493 0.34500 0.34682 Eigenvalues --- 0.34856 0.35036 0.35063 0.35088 0.35151 Eigenvalues --- 0.35163 0.35178 0.35204 0.35210 0.35250 Eigenvalues --- 0.35329 0.35402 0.35531 0.36938 0.38025 Eigenvalues --- 0.39635 0.41658 0.42067 0.42349 0.42594 Eigenvalues --- 0.44633 0.45412 0.45764 0.46914 0.46983 Eigenvalues --- 0.47702 0.56723 0.602971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74367631D-04 EMin= 8.76567023D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04647368 RMS(Int)= 0.00048609 Iteration 2 RMS(Cart)= 0.00095406 RMS(Int)= 0.00006414 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006414 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.00004 0.00000 -0.00021 -0.00021 2.63363 R2 2.63661 -0.00002 0.00000 0.00004 0.00004 2.63665 R3 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.65858 0.00001 0.00000 0.00037 0.00037 2.65895 R5 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66166 0.00001 0.00000 0.00022 0.00022 2.66188 R7 2.77397 -0.00012 0.00000 -0.00133 -0.00133 2.77264 R8 2.62928 -0.00002 0.00000 -0.00008 -0.00008 2.62919 R9 2.05264 -0.00002 0.00000 -0.00007 -0.00007 2.05257 R10 2.64264 -0.00002 0.00000 -0.00004 -0.00004 2.64260 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05335 -0.00001 0.00000 -0.00002 -0.00002 2.05333 R13 2.54576 0.00008 0.00000 0.00149 0.00149 2.54726 R14 2.06126 -0.00002 0.00000 0.00004 0.00004 2.06129 R15 2.78023 -0.00090 0.00000 -0.00608 -0.00608 2.77415 R16 2.06090 -0.00009 0.00000 -0.00015 -0.00015 2.06075 R17 2.54578 0.00009 0.00000 0.00150 0.00150 2.54728 R18 2.06077 -0.00009 0.00000 -0.00019 -0.00019 2.06058 R19 2.77395 -0.00012 0.00000 -0.00140 -0.00140 2.77255 R20 2.06121 -0.00002 0.00000 0.00006 0.00006 2.06127 R21 2.66176 0.00001 0.00000 0.00029 0.00029 2.66205 R22 2.65863 0.00000 0.00000 0.00028 0.00028 2.65892 R23 2.62922 -0.00002 0.00000 -0.00012 -0.00012 2.62910 R24 2.05258 -0.00002 0.00000 -0.00008 -0.00008 2.05250 R25 2.64274 -0.00004 0.00000 -0.00008 -0.00008 2.64266 R26 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R27 2.63655 0.00000 0.00000 0.00008 0.00008 2.63664 R28 2.05337 -0.00001 0.00000 -0.00002 -0.00002 2.05334 R29 2.63382 -0.00003 0.00000 -0.00020 -0.00020 2.63362 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05390 R31 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 A1 2.09587 0.00001 0.00000 0.00004 0.00004 2.09590 A2 2.08982 0.00000 0.00000 -0.00006 -0.00006 2.08977 A3 2.09750 0.00000 0.00000 0.00002 0.00002 2.09751 A4 2.11721 0.00001 0.00000 0.00012 0.00012 2.11734 A5 2.08891 0.00000 0.00000 0.00003 0.00003 2.08893 A6 2.07706 -0.00001 0.00000 -0.00015 -0.00015 2.07691 A7 2.05626 -0.00002 0.00000 -0.00026 -0.00026 2.05600 A8 2.07328 -0.00002 0.00000 -0.00023 -0.00023 2.07305 A9 2.15365 0.00004 0.00000 0.00048 0.00048 2.15413 A10 2.11052 0.00000 0.00000 0.00005 0.00005 2.11057 A11 2.09180 0.00001 0.00000 0.00010 0.00010 2.09189 A12 2.08081 -0.00001 0.00000 -0.00014 -0.00014 2.08066 A13 2.10252 0.00001 0.00000 0.00011 0.00011 2.10263 A14 2.08673 0.00000 0.00000 -0.00005 -0.00005 2.08668 A15 2.09392 -0.00001 0.00000 -0.00006 -0.00006 2.09386 A16 2.08396 0.00000 0.00000 -0.00006 -0.00006 2.08390 A17 2.10045 0.00000 0.00000 0.00008 0.00008 2.10052 A18 2.09877 0.00000 0.00000 -0.00002 -0.00002 2.09875 A19 2.22352 0.00012 0.00000 0.00051 0.00051 2.22403 A20 2.00314 -0.00002 0.00000 -0.00009 -0.00009 2.00305 A21 2.05652 -0.00010 0.00000 -0.00042 -0.00042 2.05610 A22 2.15974 -0.00009 0.00000 -0.00170 -0.00202 2.15772 A23 2.08544 0.00035 0.00000 -0.00337 -0.00369 2.08176 A24 2.02995 0.00011 0.00000 -0.00044 -0.00076 2.02919 A25 2.15866 -0.00003 0.00000 -0.00154 -0.00186 2.15680 A26 2.03073 0.00007 0.00000 -0.00067 -0.00099 2.02974 A27 2.08594 0.00032 0.00000 -0.00322 -0.00353 2.08241 A28 2.22457 0.00005 0.00000 0.00071 0.00071 2.22528 A29 2.05600 -0.00006 0.00000 -0.00055 -0.00055 2.05546 A30 2.00260 0.00001 0.00000 -0.00018 -0.00018 2.00242 A31 2.15418 -0.00001 0.00000 0.00050 0.00050 2.15468 A32 2.07268 0.00003 0.00000 -0.00018 -0.00018 2.07250 A33 2.05632 -0.00002 0.00000 -0.00032 -0.00032 2.05600 A34 2.11039 0.00001 0.00000 0.00016 0.00016 2.11055 A35 2.09196 0.00000 0.00000 0.00023 0.00023 2.09219 A36 2.08079 -0.00002 0.00000 -0.00038 -0.00038 2.08041 A37 2.10255 0.00000 0.00000 0.00005 0.00005 2.10260 A38 2.08683 0.00000 0.00000 -0.00011 -0.00011 2.08671 A39 2.09380 0.00000 0.00000 0.00007 0.00007 2.09387 A40 2.08408 0.00000 0.00000 -0.00009 -0.00009 2.08399 A41 2.09867 0.00000 0.00000 0.00008 0.00008 2.09875 A42 2.10043 0.00000 0.00000 0.00001 0.00001 2.10044 A43 2.09572 0.00001 0.00000 0.00011 0.00011 2.09583 A44 2.09750 0.00000 0.00000 -0.00006 -0.00006 2.09745 A45 2.08996 -0.00001 0.00000 -0.00005 -0.00005 2.08991 A46 2.11729 0.00000 0.00000 0.00010 0.00010 2.11738 A47 2.07682 0.00000 0.00000 -0.00010 -0.00010 2.07673 A48 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 D1 -0.00370 0.00000 0.00000 0.00006 0.00006 -0.00364 D2 -3.14114 0.00000 0.00000 -0.00035 -0.00035 -3.14149 D3 3.13952 0.00000 0.00000 0.00014 0.00014 3.13966 D4 0.00208 0.00000 0.00000 -0.00027 -0.00027 0.00181 D5 -0.00200 0.00000 0.00000 0.00003 0.00003 -0.00198 D6 -3.13902 0.00000 0.00000 -0.00009 -0.00009 -3.13910 D7 3.13795 0.00000 0.00000 -0.00005 -0.00005 3.13790 D8 0.00094 0.00000 0.00000 -0.00016 -0.00016 0.00077 D9 0.00856 0.00000 0.00000 -0.00028 -0.00028 0.00829 D10 -3.13145 -0.00001 0.00000 -0.00022 -0.00022 -3.13167 D11 -3.13716 0.00000 0.00000 0.00013 0.00013 -3.13703 D12 0.00601 -0.00001 0.00000 0.00019 0.00019 0.00620 D13 -0.00794 0.00000 0.00000 0.00041 0.00041 -0.00753 D14 3.12177 0.00001 0.00000 0.00059 0.00059 3.12236 D15 3.13200 0.00001 0.00000 0.00036 0.00036 3.13235 D16 -0.02148 0.00002 0.00000 0.00053 0.00053 -0.02094 D17 3.01958 -0.00003 0.00000 0.00700 0.00700 3.02657 D18 -0.12481 0.00006 0.00000 0.00501 0.00501 -0.11981 D19 -0.12034 -0.00004 0.00000 0.00705 0.00705 -0.11329 D20 3.01845 0.00005 0.00000 0.00506 0.00506 3.02351 D21 0.00250 0.00000 0.00000 -0.00034 -0.00034 0.00216 D22 3.13904 0.00000 0.00000 0.00012 0.00012 3.13916 D23 -3.12729 -0.00001 0.00000 -0.00051 -0.00051 -3.12780 D24 0.00925 -0.00001 0.00000 -0.00006 -0.00006 0.00919 D25 0.00260 0.00000 0.00000 0.00011 0.00011 0.00271 D26 3.13962 0.00000 0.00000 0.00022 0.00022 3.13984 D27 -3.13392 0.00000 0.00000 -0.00034 -0.00034 -3.13427 D28 0.00309 0.00000 0.00000 -0.00023 -0.00023 0.00286 D29 -3.06843 -0.00155 0.00000 0.02705 0.02702 -3.04142 D30 -0.06806 0.00168 0.00000 -0.02111 -0.02107 -0.08913 D31 0.07603 -0.00164 0.00000 0.02909 0.02906 0.10509 D32 3.07641 0.00159 0.00000 -0.01907 -0.01903 3.05737 D33 2.13628 0.00728 0.00000 0.00000 0.00000 2.13628 D34 -0.86994 0.00413 0.00000 0.04675 0.04676 -0.82318 D35 -0.86821 0.00413 0.00000 0.04697 0.04697 -0.82123 D36 2.40876 0.00098 0.00000 0.09372 0.09373 2.50249 D37 -3.06971 -0.00154 0.00000 0.02742 0.02739 -3.04232 D38 0.07719 -0.00163 0.00000 0.03045 0.03042 0.10760 D39 -0.06754 0.00169 0.00000 -0.02054 -0.02051 -0.08805 D40 3.07936 0.00159 0.00000 -0.01751 -0.01748 3.06188 D41 -0.09770 -0.00002 0.00000 0.01776 0.01776 -0.07995 D42 3.04195 -0.00002 0.00000 0.01710 0.01711 3.05905 D43 3.03872 0.00006 0.00000 0.01480 0.01480 3.05353 D44 -0.10481 0.00007 0.00000 0.01415 0.01415 -0.09066 D45 3.13359 0.00001 0.00000 0.00016 0.00016 3.13375 D46 -0.01837 0.00002 0.00000 0.00147 0.00147 -0.01690 D47 -0.00608 0.00000 0.00000 0.00081 0.00081 -0.00527 D48 3.12515 0.00001 0.00000 0.00211 0.00211 3.12726 D49 -3.13319 -0.00001 0.00000 -0.00024 -0.00024 -3.13343 D50 0.00521 -0.00001 0.00000 0.00006 0.00006 0.00527 D51 0.00656 -0.00001 0.00000 -0.00085 -0.00085 0.00571 D52 -3.13822 0.00000 0.00000 -0.00056 -0.00056 -3.13877 D53 0.00180 0.00000 0.00000 -0.00038 -0.00038 0.00142 D54 3.13917 0.00000 0.00000 0.00042 0.00042 3.13959 D55 -3.12949 -0.00001 0.00000 -0.00169 -0.00169 -3.13118 D56 0.00788 0.00000 0.00000 -0.00088 -0.00088 0.00699 D57 0.00220 0.00000 0.00000 -0.00002 -0.00002 0.00217 D58 3.13998 0.00000 0.00000 0.00045 0.00045 3.14043 D59 -3.13515 0.00000 0.00000 -0.00083 -0.00083 -3.13598 D60 0.00263 0.00000 0.00000 -0.00035 -0.00035 0.00228 D61 -0.00173 0.00000 0.00000 -0.00002 -0.00002 -0.00175 D62 3.13848 0.00000 0.00000 0.00058 0.00058 3.13905 D63 -3.13951 0.00000 0.00000 -0.00049 -0.00049 -3.14000 D64 0.00070 0.00000 0.00000 0.00010 0.00010 0.00080 D65 -0.00274 0.00000 0.00000 0.00047 0.00047 -0.00228 D66 -3.14112 0.00000 0.00000 0.00017 0.00017 -3.14095 D67 3.14023 0.00000 0.00000 -0.00012 -0.00012 3.14010 D68 0.00185 0.00000 0.00000 -0.00042 -0.00042 0.00142 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.174075 0.001800 NO RMS Displacement 0.046711 0.001200 NO Predicted change in Energy=-8.904816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551143 1.037253 -0.149411 2 6 0 0.676868 1.263062 1.220071 3 6 0 1.347563 0.349000 2.053419 4 6 0 1.899330 -0.801485 1.456670 5 6 0 1.775089 -1.027382 0.089455 6 6 0 1.099152 -0.110938 -0.722193 7 1 0 1.005674 -0.290155 -1.789803 8 1 0 2.211520 -1.921589 -0.348132 9 1 0 2.439685 -1.520337 2.065801 10 6 0 1.436166 0.636059 3.489550 11 6 0 1.923294 -0.166433 4.456858 12 6 0 1.861895 0.155554 5.887814 13 6 0 1.268518 -0.634326 6.804871 14 6 0 1.055904 -0.346772 8.227789 15 6 0 1.546162 0.808095 8.868379 16 6 0 1.305362 1.032685 10.220111 17 6 0 0.570098 0.111014 10.972131 18 6 0 0.080254 -1.040725 10.355473 19 6 0 0.322432 -1.265022 9.001476 20 1 0 -0.062921 -2.164752 8.526970 21 1 0 -0.490694 -1.766570 10.928599 22 1 0 0.385077 0.289482 12.027867 23 1 0 1.695776 1.930485 10.692418 24 1 0 2.128007 1.532789 8.306269 25 1 0 0.902215 -1.607821 6.476359 26 1 0 2.169864 1.162802 6.169950 27 1 0 2.228895 -1.182106 4.203461 28 1 0 1.063126 1.618141 3.783105 29 1 0 0.247060 2.160303 1.659805 30 1 0 0.026165 1.759688 -0.768934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393657 0.000000 3 C 2.441400 1.407056 0.000000 4 C 2.788917 2.410964 1.408606 0.000000 5 C 2.412015 2.780381 2.436054 1.391310 0.000000 6 C 1.395254 2.416317 2.824406 2.421690 1.398404 7 H 2.158587 3.402931 3.910980 3.405828 2.160350 8 H 3.398689 3.867353 3.416057 2.146952 1.086996 9 H 3.874922 3.401484 2.165019 1.086174 2.142578 10 C 3.766465 2.473904 1.467218 2.532520 3.800336 11 C 4.954732 3.751509 2.524611 3.066757 4.453921 12 C 6.240476 4.941526 3.873570 4.533471 5.918432 13 C 7.188243 5.927910 4.852781 5.387869 6.745956 14 C 8.505750 7.200232 6.220290 6.838581 8.198350 15 C 9.075413 7.710985 6.833294 7.592689 8.971672 16 C 10.396915 9.024898 8.195369 8.973008 10.348658 17 C 11.160061 9.820452 8.955697 9.651089 11.008205 18 C 10.718784 9.440284 8.512433 9.085977 10.404988 19 C 9.438830 8.189450 7.206349 7.721760 9.032763 20 H 9.268738 8.104812 7.086275 7.463115 8.709969 21 H 11.474718 10.237060 9.307183 9.816367 11.098073 22 H 12.201346 10.855480 10.020955 10.734681 12.090986 23 H 10.938615 9.550339 8.789463 9.633491 11.008092 24 H 8.615717 7.238284 6.411598 7.240037 8.613656 25 H 7.142863 5.993439 4.856942 5.180897 6.472354 26 H 6.524596 5.171111 4.276013 5.113377 6.474966 27 H 5.166033 4.157914 2.782753 2.792552 4.141850 28 H 4.008022 2.616183 2.164125 3.459209 4.598775 29 H 2.151039 1.087723 2.155657 3.397565 3.868101 30 H 1.086887 2.150859 3.420790 3.875779 3.400489 6 7 8 9 10 6 C 0.000000 7 H 1.086576 0.000000 8 H 2.157717 2.488787 0.000000 9 H 3.399463 4.293649 2.457669 0.000000 10 C 4.290730 5.377246 4.676595 2.772031 0.000000 11 C 5.244508 6.314912 5.123629 2.795867 1.347950 12 C 6.659203 7.738060 6.582080 4.213102 2.482699 13 C 7.547140 8.605578 7.328830 4.961394 3.554340 14 C 8.953193 10.017878 8.795562 6.423566 4.854015 15 C 9.644870 10.728240 9.635246 7.245347 5.382704 16 C 11.003836 12.086263 11.010750 8.619592 6.743505 17 C 11.708389 12.775665 11.617835 9.245505 7.550811 18 C 11.163214 12.203586 10.949218 8.632242 7.196596 19 C 9.822675 10.856744 9.561114 7.256137 5.935978 20 H 9.545449 10.540011 9.165132 6.958808 5.955451 21 H 11.874750 12.890954 11.597011 9.337930 8.051389 22 H 12.776317 13.843740 12.703939 10.331486 8.609748 23 H 11.611060 12.696981 11.704623 9.320949 7.322857 24 H 9.234366 10.320535 9.318710 6.954291 4.948085 25 H 7.355175 8.371164 6.956034 4.671669 3.773741 26 H 7.090168 8.174601 7.211144 4.910812 2.828483 27 H 5.165829 6.181509 4.611305 2.174493 2.108035 28 H 4.825839 5.890857 5.560181 3.833287 1.090788 29 H 3.399781 4.298841 4.955074 4.303434 2.661815 30 H 2.157018 2.490677 4.301704 4.961791 4.624428 11 12 13 14 15 11 C 0.000000 12 C 1.468018 0.000000 13 C 2.482100 1.347962 0.000000 14 C 3.873604 2.525359 1.467169 0.000000 15 C 4.533592 3.067454 2.532929 1.408697 0.000000 16 C 5.919020 4.455097 3.800545 2.436078 1.391259 17 C 6.660097 5.246047 4.290614 2.824356 2.421651 18 C 6.241382 4.956341 3.766153 2.441415 2.788991 19 C 4.941984 3.752715 2.473444 1.407038 2.411025 20 H 4.950166 4.006730 2.660932 2.155535 3.397577 21 H 7.090219 5.885470 4.624061 3.420843 3.875847 22 H 7.739131 6.316580 5.377134 3.910936 3.405795 23 H 6.582631 5.124666 4.676946 3.416099 2.146919 24 H 4.212746 2.795804 2.772959 2.165251 1.086137 25 H 2.683018 2.092095 1.090775 2.163648 3.460214 26 H 2.182280 1.090411 2.108369 2.784676 2.792193 27 H 1.090502 2.181987 2.826610 4.274214 5.117469 28 H 2.092495 2.684584 3.774502 4.859646 5.171994 29 H 4.005866 4.950027 5.943487 7.076586 7.448468 30 H 5.883701 7.089107 8.039730 9.297234 9.802740 16 17 18 19 20 16 C 0.000000 17 C 1.398436 0.000000 18 C 2.412103 1.395247 0.000000 19 C 2.780410 2.416256 1.393653 0.000000 20 H 3.868142 3.399799 2.151130 1.087735 0.000000 21 H 3.400529 2.156964 1.086879 2.150937 2.471712 22 H 2.160384 1.086583 2.158533 3.402859 4.298865 23 H 1.086988 2.157745 3.398754 3.867379 4.955113 24 H 2.142345 3.399315 3.874985 3.401641 4.303566 25 H 4.598964 4.824589 4.005589 2.613403 2.333809 26 H 4.143440 5.169763 5.171132 4.162316 4.649031 27 H 6.477522 7.087924 6.517968 5.163567 4.991067 28 H 6.468113 7.361834 7.157628 6.007716 6.171104 29 H 8.698871 9.540616 9.267635 8.101769 8.121586 30 H 11.087108 11.868723 11.471603 10.232182 10.090738 21 22 23 24 25 21 H 0.000000 22 H 2.490524 0.000000 23 H 4.301703 2.488824 0.000000 24 H 4.961853 4.293473 2.457375 0.000000 25 H 4.667745 5.889518 5.560980 3.835957 0.000000 26 H 6.189066 6.185737 4.611596 2.168525 3.062217 27 H 7.277723 8.172305 7.216579 4.920759 2.665967 28 H 8.057836 8.378615 6.945244 4.647610 4.205514 29 H 10.093323 10.536400 9.150940 6.935937 6.150380 30 H 12.228406 12.885978 11.583581 9.318183 8.037527 26 27 28 29 30 26 H 0.000000 27 H 3.060908 0.000000 28 H 2.670063 3.062205 0.000000 29 H 5.003358 4.644303 2.338441 0.000000 30 H 7.286963 6.183112 4.670800 2.471448 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2945924 0.1464360 0.1429312 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1823104229 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005341 0.000025 0.000126 Rot= 1.000000 -0.000017 0.000025 -0.000032 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105810232 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002861 0.000001373 0.000013713 2 6 0.000002174 -0.000010167 -0.000006313 3 6 0.000022440 0.000047929 0.000017143 4 6 0.000012702 -0.000019976 -0.000021414 5 6 0.000002247 -0.000015184 0.000022830 6 6 -0.000017064 0.000010844 -0.000010412 7 1 -0.000002475 0.000000565 0.000002253 8 1 0.000005573 0.000001848 -0.000001304 9 1 -0.000008711 -0.000003891 0.000002381 10 6 0.007316151 0.003756504 -0.000672868 11 6 -0.007480899 -0.007739269 0.001704243 12 6 -0.007082399 0.007906546 -0.002362291 13 6 0.007150586 -0.003943056 0.001307338 14 6 0.000002799 -0.000012920 -0.000037706 15 6 -0.000008447 0.000017569 0.000018096 16 6 0.000004274 -0.000003253 -0.000035648 17 6 -0.000001205 -0.000033069 0.000019854 18 6 -0.000024612 0.000027064 0.000002591 19 6 -0.000015469 0.000017024 0.000019416 20 1 0.000006658 -0.000003976 0.000002764 21 1 0.000010328 -0.000009733 0.000002945 22 1 0.000001568 0.000001939 -0.000003434 23 1 -0.000002108 0.000001444 0.000005813 24 1 0.000006698 0.000011347 0.000002464 25 1 0.000004241 0.000002578 -0.000003843 26 1 0.000051211 -0.000030050 0.000085797 27 1 0.000071070 0.000037162 -0.000084636 28 1 -0.000009936 -0.000008299 0.000008070 29 1 -0.000012556 -0.000005094 0.000004843 30 1 -0.000001980 -0.000003799 -0.000002686 ------------------------------------------------------------------- Cartesian Forces: Max 0.007906546 RMS 0.002037252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008628145 RMS 0.001012234 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.25D-05 DEPred=-8.90D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.9379D-01 4.1609D-01 Trust test= 9.27D-01 RLast= 1.39D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00141 0.00986 0.01793 0.01888 Eigenvalues --- 0.02012 0.02052 0.02054 0.02062 0.02105 Eigenvalues --- 0.02130 0.02134 0.02142 0.02161 0.02185 Eigenvalues --- 0.02204 0.02312 0.02339 0.02381 0.02482 Eigenvalues --- 0.02575 0.02634 0.02708 0.02809 0.02875 Eigenvalues --- 0.02890 0.12557 0.12837 0.13560 0.13969 Eigenvalues --- 0.14627 0.15092 0.15496 0.15651 0.15839 Eigenvalues --- 0.15974 0.15984 0.16004 0.16022 0.16106 Eigenvalues --- 0.16560 0.18583 0.20625 0.21667 0.21899 Eigenvalues --- 0.21953 0.22227 0.22355 0.22745 0.23426 Eigenvalues --- 0.24982 0.25900 0.33489 0.34478 0.34681 Eigenvalues --- 0.34856 0.35036 0.35062 0.35087 0.35151 Eigenvalues --- 0.35163 0.35178 0.35204 0.35209 0.35249 Eigenvalues --- 0.35313 0.35402 0.35531 0.36891 0.38021 Eigenvalues --- 0.39613 0.41659 0.42067 0.42348 0.42595 Eigenvalues --- 0.44634 0.45412 0.45763 0.46913 0.46983 Eigenvalues --- 0.47701 0.56723 0.603031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.52791352D-07 EMin= 8.83150782D-04 Quartic linear search produced a step of -0.06412. Iteration 1 RMS(Cart)= 0.00856290 RMS(Int)= 0.00002056 Iteration 2 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00002 0.00001 -0.00007 -0.00005 2.63358 R2 2.63665 0.00000 0.00000 0.00001 0.00001 2.63666 R3 2.05392 0.00000 0.00000 0.00000 0.00001 2.05392 R4 2.65895 -0.00001 -0.00002 0.00003 0.00000 2.65895 R5 2.05550 0.00000 0.00000 0.00001 0.00001 2.05551 R6 2.66188 0.00002 -0.00001 0.00004 0.00003 2.66191 R7 2.77264 -0.00002 0.00009 -0.00020 -0.00011 2.77253 R8 2.62919 -0.00001 0.00001 -0.00001 0.00000 2.62919 R9 2.05257 0.00000 0.00000 0.00001 0.00001 2.05258 R10 2.64260 0.00002 0.00000 0.00004 0.00004 2.64264 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R13 2.54726 0.00006 -0.00010 0.00017 0.00007 2.54733 R14 2.06129 0.00000 0.00000 -0.00001 -0.00001 2.06128 R15 2.77415 -0.00009 0.00039 -0.00063 -0.00024 2.77392 R16 2.06075 0.00001 0.00001 0.00004 0.00005 2.06080 R17 2.54728 0.00005 -0.00010 0.00017 0.00007 2.54735 R18 2.06058 0.00001 0.00001 0.00006 0.00007 2.06065 R19 2.77255 0.00000 0.00009 -0.00008 0.00001 2.77256 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06126 R21 2.66205 0.00002 -0.00002 0.00001 -0.00001 2.66204 R22 2.65892 0.00002 -0.00002 0.00007 0.00005 2.65897 R23 2.62910 -0.00001 0.00001 0.00002 0.00003 2.62913 R24 2.05250 0.00001 0.00001 0.00003 0.00003 2.05253 R25 2.64266 0.00002 0.00000 -0.00001 0.00000 2.64266 R26 2.05411 0.00000 0.00000 0.00000 0.00001 2.05412 R27 2.63664 -0.00002 -0.00001 0.00001 0.00001 2.63664 R28 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05334 R29 2.63362 0.00000 0.00001 -0.00004 -0.00002 2.63360 R30 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09590 0.00000 0.00000 -0.00001 -0.00001 2.09589 A2 2.08977 0.00000 0.00000 0.00002 0.00003 2.08979 A3 2.09751 0.00000 0.00000 -0.00002 -0.00002 2.09750 A4 2.11734 0.00001 -0.00001 0.00002 0.00001 2.11735 A5 2.08893 0.00000 0.00000 0.00002 0.00002 2.08895 A6 2.07691 -0.00001 0.00001 -0.00004 -0.00003 2.07688 A7 2.05600 0.00000 0.00002 0.00000 0.00002 2.05602 A8 2.07305 -0.00004 0.00001 -0.00009 -0.00007 2.07298 A9 2.15413 0.00003 -0.00003 0.00008 0.00005 2.15419 A10 2.11057 -0.00001 0.00000 -0.00003 -0.00003 2.11054 A11 2.09189 0.00000 -0.00001 -0.00001 -0.00002 2.09188 A12 2.08066 0.00001 0.00001 0.00004 0.00005 2.08071 A13 2.10263 0.00000 -0.00001 0.00000 0.00000 2.10263 A14 2.08668 0.00000 0.00000 -0.00001 0.00000 2.08668 A15 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A16 2.08390 0.00000 0.00000 0.00001 0.00001 2.08391 A17 2.10052 0.00000 0.00000 -0.00003 -0.00004 2.10049 A18 2.09875 0.00000 0.00000 0.00002 0.00003 2.09878 A19 2.22403 0.00006 -0.00003 0.00020 0.00016 2.22419 A20 2.00305 -0.00002 0.00001 0.00004 0.00005 2.00309 A21 2.05610 -0.00004 0.00003 -0.00023 -0.00021 2.05589 A22 2.15772 0.00022 0.00013 0.00009 0.00023 2.15796 A23 2.08176 0.00058 0.00024 -0.00080 -0.00055 2.08121 A24 2.02919 -0.00013 0.00005 0.00076 0.00083 2.03002 A25 2.15680 0.00026 0.00012 0.00031 0.00045 2.15725 A26 2.02974 -0.00015 0.00006 0.00071 0.00079 2.03054 A27 2.08241 0.00056 0.00023 -0.00106 -0.00082 2.08159 A28 2.22528 0.00003 -0.00005 -0.00022 -0.00027 2.22502 A29 2.05546 -0.00002 0.00004 0.00000 0.00004 2.05549 A30 2.00242 -0.00001 0.00001 0.00023 0.00024 2.00266 A31 2.15468 0.00002 -0.00003 -0.00013 -0.00017 2.15451 A32 2.07250 -0.00001 0.00001 0.00014 0.00015 2.07265 A33 2.05600 -0.00002 0.00002 0.00000 0.00002 2.05602 A34 2.11055 -0.00001 -0.00001 -0.00004 -0.00005 2.11051 A35 2.09219 0.00001 -0.00001 -0.00006 -0.00008 2.09212 A36 2.08041 0.00000 0.00002 0.00009 0.00011 2.08052 A37 2.10260 0.00002 0.00000 0.00004 0.00003 2.10263 A38 2.08671 0.00000 0.00001 0.00002 0.00003 2.08674 A39 2.09387 -0.00001 0.00000 -0.00006 -0.00006 2.09381 A40 2.08399 -0.00001 0.00001 -0.00001 0.00000 2.08399 A41 2.09875 0.00000 -0.00001 0.00003 0.00002 2.09878 A42 2.10044 0.00000 0.00000 -0.00002 -0.00002 2.10041 A43 2.09583 -0.00001 -0.00001 0.00000 -0.00001 2.09581 A44 2.09745 0.00001 0.00000 -0.00004 -0.00003 2.09741 A45 2.08991 0.00000 0.00000 0.00004 0.00005 2.08996 A46 2.11738 0.00002 -0.00001 0.00001 0.00001 2.11739 A47 2.07673 -0.00001 0.00001 -0.00004 -0.00004 2.07669 A48 2.08907 -0.00001 0.00000 0.00003 0.00003 2.08910 D1 -0.00364 0.00000 0.00000 -0.00005 -0.00005 -0.00369 D2 -3.14149 0.00001 0.00002 0.00040 0.00042 -3.14107 D3 3.13966 0.00000 -0.00001 -0.00014 -0.00015 3.13951 D4 0.00181 0.00001 0.00002 0.00031 0.00032 0.00213 D5 -0.00198 0.00000 0.00000 -0.00002 -0.00002 -0.00199 D6 -3.13910 0.00000 0.00001 0.00001 0.00002 -3.13908 D7 3.13790 0.00000 0.00000 0.00008 0.00008 3.13798 D8 0.00077 0.00000 0.00001 0.00011 0.00012 0.00089 D9 0.00829 0.00000 0.00002 0.00009 0.00011 0.00840 D10 -3.13167 0.00001 0.00001 0.00069 0.00070 -3.13097 D11 -3.13703 -0.00001 -0.00001 -0.00035 -0.00036 -3.13739 D12 0.00620 0.00001 -0.00001 0.00024 0.00023 0.00643 D13 -0.00753 0.00000 -0.00003 -0.00008 -0.00010 -0.00763 D14 3.12236 0.00001 -0.00004 0.00020 0.00016 3.12253 D15 3.13235 -0.00002 -0.00002 -0.00070 -0.00072 3.13163 D16 -0.02094 -0.00001 -0.00003 -0.00042 -0.00046 -0.02140 D17 3.02657 -0.00002 -0.00045 -0.00269 -0.00313 3.02344 D18 -0.11981 0.00000 -0.00032 -0.00158 -0.00190 -0.12171 D19 -0.11329 0.00000 -0.00045 -0.00206 -0.00251 -0.11580 D20 3.02351 0.00002 -0.00032 -0.00095 -0.00127 3.02224 D21 0.00216 0.00000 0.00002 0.00002 0.00004 0.00220 D22 3.13916 0.00000 -0.00001 -0.00001 -0.00002 3.13914 D23 -3.12780 -0.00001 0.00003 -0.00026 -0.00023 -3.12803 D24 0.00919 -0.00001 0.00000 -0.00029 -0.00028 0.00891 D25 0.00271 0.00000 -0.00001 0.00003 0.00002 0.00273 D26 3.13984 0.00000 -0.00001 0.00000 -0.00001 3.13983 D27 -3.13427 0.00000 0.00002 0.00006 0.00008 -3.13419 D28 0.00286 0.00000 0.00001 0.00003 0.00004 0.00291 D29 -3.04142 -0.00216 -0.00173 0.00053 -0.00120 -3.04261 D30 -0.08913 0.00219 0.00135 0.00092 0.00227 -0.08687 D31 0.10509 -0.00218 -0.00186 -0.00060 -0.00246 0.10263 D32 3.05737 0.00217 0.00122 -0.00022 0.00100 3.05837 D33 2.13628 0.00863 0.00000 0.00000 0.00000 2.13628 D34 -0.82318 0.00434 -0.00300 0.00037 -0.00263 -0.82581 D35 -0.82123 0.00433 -0.00301 -0.00022 -0.00323 -0.82447 D36 2.50249 0.00004 -0.00601 0.00014 -0.00587 2.49662 D37 -3.04232 -0.00215 -0.00176 0.00067 -0.00108 -3.04340 D38 0.10760 -0.00217 -0.00195 -0.00102 -0.00297 0.10463 D39 -0.08805 0.00219 0.00132 0.00047 0.00179 -0.08626 D40 3.06188 0.00217 0.00112 -0.00122 -0.00010 3.06177 D41 -0.07995 -0.00002 -0.00114 -0.00964 -0.01077 -0.09072 D42 3.05905 -0.00002 -0.00110 -0.00956 -0.01066 3.04840 D43 3.05353 0.00000 -0.00095 -0.00799 -0.00893 3.04459 D44 -0.09066 0.00000 -0.00091 -0.00791 -0.00882 -0.09948 D45 3.13375 0.00000 -0.00001 -0.00021 -0.00022 3.13353 D46 -0.01690 0.00000 -0.00009 -0.00102 -0.00111 -0.01801 D47 -0.00527 0.00001 -0.00005 -0.00028 -0.00033 -0.00560 D48 3.12726 0.00000 -0.00014 -0.00109 -0.00123 3.12603 D49 -3.13343 0.00000 0.00002 0.00036 0.00037 -3.13306 D50 0.00527 0.00000 0.00000 0.00029 0.00029 0.00555 D51 0.00571 0.00000 0.00005 0.00043 0.00048 0.00620 D52 -3.13877 0.00000 0.00004 0.00036 0.00040 -3.13838 D53 0.00142 0.00000 0.00002 0.00008 0.00011 0.00153 D54 3.13959 -0.00001 -0.00003 -0.00030 -0.00032 3.13926 D55 -3.13118 0.00000 0.00011 0.00089 0.00100 -3.13018 D56 0.00699 0.00000 0.00006 0.00051 0.00057 0.00756 D57 0.00217 0.00000 0.00000 -0.00002 -0.00002 0.00215 D58 3.14043 0.00000 -0.00003 -0.00022 -0.00025 3.14018 D59 -3.13598 0.00000 0.00005 0.00036 0.00041 -3.13557 D60 0.00228 0.00000 0.00002 0.00017 0.00019 0.00246 D61 -0.00175 0.00001 0.00000 0.00017 0.00017 -0.00158 D62 3.13905 0.00000 -0.00004 -0.00038 -0.00042 3.13863 D63 -3.14000 0.00001 0.00003 0.00036 0.00039 -3.13961 D64 0.00080 -0.00001 -0.00001 -0.00019 -0.00020 0.00060 D65 -0.00228 0.00000 -0.00003 -0.00038 -0.00041 -0.00269 D66 -3.14095 -0.00001 -0.00001 -0.00031 -0.00032 -3.14127 D67 3.14010 0.00001 0.00001 0.00017 0.00018 3.14028 D68 0.00142 0.00000 0.00003 0.00024 0.00027 0.00169 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.031558 0.001800 NO RMS Displacement 0.008563 0.001200 NO Predicted change in Energy=-9.030664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545114 1.032596 -0.149459 2 6 0 0.669611 1.258852 1.220034 3 6 0 1.346532 0.349044 2.053004 4 6 0 1.905950 -0.797541 1.455832 5 6 0 1.782942 -1.023878 0.088580 6 6 0 1.100683 -0.111744 -0.722673 7 1 0 1.008182 -0.291246 -1.790316 8 1 0 2.225326 -1.914983 -0.349357 9 1 0 2.451061 -1.513006 2.064726 10 6 0 1.432680 0.635930 3.489260 11 6 0 1.922109 -0.164816 4.456905 12 6 0 1.859481 0.156975 5.887722 13 6 0 1.268588 -0.634381 6.805167 14 6 0 1.056467 -0.347069 8.228211 15 6 0 1.555380 0.802942 8.870841 16 6 0 1.314519 1.027893 10.222519 17 6 0 0.570696 0.111400 10.972443 18 6 0 0.072280 -1.035566 10.353756 19 6 0 0.314655 -1.260341 8.999886 20 1 0 -0.077131 -2.156462 8.523823 21 1 0 -0.505052 -1.757552 10.925369 22 1 0 0.385854 0.290018 12.028182 23 1 0 1.711927 1.921702 10.696567 24 1 0 2.144707 1.522989 8.310522 25 1 0 0.902719 -1.607978 6.476481 26 1 0 2.166500 1.164228 6.171016 27 1 0 2.233892 -1.178410 4.202608 28 1 0 1.054342 1.615914 3.783031 29 1 0 0.233561 2.152873 1.660195 30 1 0 0.015104 1.751615 -0.768676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393629 0.000000 3 C 2.441385 1.407058 0.000000 4 C 2.788949 2.410993 1.408623 0.000000 5 C 2.412046 2.780387 2.436048 1.391308 0.000000 6 C 1.395259 2.416292 2.824385 2.421705 1.398427 7 H 2.158565 3.402887 3.910954 3.405848 2.160382 8 H 3.398719 3.867359 3.416056 2.146948 1.086996 9 H 3.874962 3.401509 2.165028 1.086180 2.142611 10 C 3.766350 2.473801 1.467159 2.532519 3.800299 11 C 4.954644 3.751389 2.524694 3.067090 4.454169 12 C 6.240339 4.941380 3.873637 4.533752 5.918642 13 C 7.188118 5.927631 4.853478 5.389641 6.747504 14 C 8.505899 7.200221 6.221084 6.840297 8.199966 15 C 9.079603 7.715393 6.836120 7.593866 8.973136 16 C 10.400477 9.028509 8.197733 8.974229 10.350164 17 C 11.160015 9.820178 8.956270 9.652717 11.009853 18 C 10.715334 9.436421 8.511366 9.088017 10.406745 19 C 9.435103 8.185256 7.205140 7.723933 9.034553 20 H 9.261916 8.097365 7.083493 7.465639 8.711828 21 H 11.469070 10.230936 9.305104 9.818690 11.099963 22 H 12.201299 10.855193 10.021504 10.736296 12.092653 23 H 10.944782 9.556698 8.793063 9.634475 11.009582 24 H 8.623830 7.247116 6.416522 7.240762 8.614971 25 H 7.141680 5.991935 4.857370 5.183646 6.474662 26 H 6.526455 5.173186 4.277253 5.113647 6.475411 27 H 5.165366 4.157279 2.782322 2.792380 4.141553 28 H 4.007998 2.616193 2.164100 3.459170 4.598731 29 H 2.151031 1.087729 2.155645 3.397586 3.868114 30 H 1.086889 2.150852 3.420788 3.875813 3.400515 6 7 8 9 10 6 C 0.000000 7 H 1.086572 0.000000 8 H 2.157743 2.488840 0.000000 9 H 3.399507 4.293709 2.457710 0.000000 10 C 4.290644 5.377153 4.676583 2.772061 0.000000 11 C 5.244577 6.314984 5.123981 2.796413 1.347988 12 C 6.659227 7.738080 6.582402 4.213562 2.482776 13 C 7.547828 8.606269 7.330928 4.964071 3.554694 14 C 8.954087 10.018799 8.797686 6.425952 4.854429 15 C 9.647742 10.731120 9.635767 7.244934 5.385570 16 C 11.006440 12.088927 11.011569 8.619599 6.745692 17 C 11.709245 12.776600 11.620120 9.247805 7.550905 18 C 11.162363 12.202803 10.952882 8.636815 7.194852 19 C 9.821673 10.855808 9.564913 7.261165 5.934039 20 H 9.542840 10.537476 9.170221 6.966041 5.951790 21 H 11.872824 12.889087 11.601689 9.343950 8.048557 22 H 12.777194 13.844711 12.706265 10.333752 8.609801 23 H 11.614972 12.700970 11.704537 9.319455 7.326422 24 H 9.239099 10.325214 9.317706 6.951337 4.953626 25 H 7.355659 8.371668 6.959570 4.676533 3.773522 26 H 7.091334 8.175751 7.211121 4.910211 2.830089 27 H 5.165301 6.180984 4.611182 2.174778 2.107756 28 H 4.825798 5.890805 5.560132 3.833215 1.090784 29 H 3.399773 4.298812 4.955086 4.303443 2.661669 30 H 2.157013 2.490629 4.301726 4.961834 4.624316 11 12 13 14 15 11 C 0.000000 12 C 1.467893 0.000000 13 C 2.482320 1.348000 0.000000 14 C 3.873668 2.525229 1.467174 0.000000 15 C 4.533638 3.067369 2.532816 1.408692 0.000000 16 C 5.918954 4.454879 3.800468 2.436057 1.391276 17 C 6.659943 5.245706 4.290621 2.824353 2.421686 18 C 6.241228 4.955977 3.766244 2.441432 2.789038 19 C 4.941938 3.752444 2.473582 1.407065 2.411056 20 H 4.950094 4.006431 2.661104 2.155536 3.397586 21 H 7.090059 5.885093 4.624216 3.420886 3.875899 22 H 7.738939 6.316211 5.377138 3.910930 3.405830 23 H 6.582638 5.124552 4.676870 3.416099 2.146953 24 H 4.212908 2.795944 2.772710 2.165215 1.086155 25 H 2.683385 2.092150 1.090774 2.163814 3.459981 26 H 2.182719 1.090447 2.107934 2.783567 2.791604 27 H 1.090526 2.182440 2.828620 4.275856 5.116496 28 H 2.092397 2.684488 3.773994 4.859314 5.176657 29 H 4.005554 4.949667 5.942289 7.075713 7.454055 30 H 5.883543 7.088881 8.039110 9.296929 9.807789 16 17 18 19 20 16 C 0.000000 17 C 1.398434 0.000000 18 C 2.412104 1.395250 0.000000 19 C 2.780391 2.416240 1.393641 0.000000 20 H 3.868123 3.399797 2.151137 1.087734 0.000000 21 H 3.400521 2.156950 1.086884 2.150958 2.471774 22 H 2.160393 1.086580 2.158518 3.402831 4.298855 23 H 1.086991 2.157709 3.398734 3.867363 4.955096 24 H 2.142444 3.399400 3.875044 3.401653 4.303536 25 H 4.598934 4.824953 4.006314 2.614239 2.335070 26 H 4.142359 5.168050 5.169155 4.160574 4.647211 27 H 6.477063 7.089463 6.521472 5.167597 4.997030 28 H 6.471512 7.361054 7.153266 6.002962 6.163292 29 H 8.703300 9.539351 9.261218 8.094916 8.110258 30 H 11.091376 11.868144 11.466479 10.226750 10.081275 21 22 23 24 25 21 H 0.000000 22 H 2.490473 0.000000 23 H 4.301658 2.488787 0.000000 24 H 4.961915 4.293574 2.457537 0.000000 25 H 4.668704 5.889900 5.560809 3.835257 0.000000 26 H 6.186910 6.183958 4.610968 2.169486 3.061957 27 H 7.282357 8.173807 7.214891 4.917364 2.669653 28 H 8.051396 8.377791 6.951468 4.657864 4.203706 29 H 10.083671 10.535111 9.159423 6.948098 6.147225 30 H 12.220290 12.885390 11.591374 9.328414 8.035361 26 27 28 29 30 26 H 0.000000 27 H 3.060576 0.000000 28 H 2.672712 3.061965 0.000000 29 H 5.006114 4.643558 2.338469 0.000000 30 H 7.289229 6.182372 4.670810 2.471467 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2953133 0.1463683 0.1429546 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1631337195 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000338 0.000186 0.000009 Rot= 1.000000 0.000007 -0.000011 0.000059 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105811008 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000145 -0.000005562 -0.000009272 2 6 -0.000001298 -0.000006595 0.000018175 3 6 -0.000009754 0.000011401 -0.000015211 4 6 -0.000002829 -0.000008188 -0.000004106 5 6 0.000000454 -0.000000197 0.000005094 6 6 0.000002784 0.000003252 0.000001713 7 1 -0.000000906 -0.000004345 -0.000000327 8 1 0.000002047 0.000000689 -0.000002221 9 1 0.000002552 0.000004063 -0.000000389 10 6 0.007210888 0.003764188 -0.000524626 11 6 -0.007282522 -0.007659230 0.001418557 12 6 -0.006979559 0.007778688 -0.002066721 13 6 0.007060009 -0.003892474 0.001187804 14 6 -0.000007623 -0.000009776 -0.000003037 15 6 -0.000002470 0.000010518 0.000014759 16 6 0.000003862 0.000005800 -0.000020973 17 6 -0.000012313 -0.000018333 0.000003540 18 6 0.000007485 0.000008066 0.000016624 19 6 0.000014967 0.000006512 -0.000010669 20 1 -0.000000044 -0.000002201 0.000002160 21 1 0.000000316 -0.000003680 -0.000005980 22 1 0.000002330 0.000006115 -0.000001614 23 1 -0.000001645 0.000002098 0.000001203 24 1 -0.000001678 0.000003689 0.000004615 25 1 -0.000001673 0.000001136 0.000008686 26 1 -0.000001297 -0.000004650 -0.000012838 27 1 0.000001927 0.000009617 0.000001970 28 1 -0.000004930 0.000004822 -0.000004566 29 1 0.000001350 -0.000001466 -0.000001467 30 1 -0.000000575 -0.000003956 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007778688 RMS 0.002000156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008555724 RMS 0.001003343 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.76D-07 DEPred=-9.03D-07 R= 8.59D-01 Trust test= 8.59D-01 RLast= 2.23D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00115 0.00138 0.00956 0.01789 0.01888 Eigenvalues --- 0.02012 0.02051 0.02054 0.02062 0.02105 Eigenvalues --- 0.02131 0.02136 0.02144 0.02165 0.02185 Eigenvalues --- 0.02204 0.02311 0.02342 0.02381 0.02486 Eigenvalues --- 0.02575 0.02621 0.02708 0.02809 0.02861 Eigenvalues --- 0.02887 0.12543 0.12814 0.13488 0.13759 Eigenvalues --- 0.14547 0.15091 0.15469 0.15624 0.15795 Eigenvalues --- 0.15967 0.15975 0.16005 0.16019 0.16092 Eigenvalues --- 0.16556 0.18422 0.20596 0.21650 0.21883 Eigenvalues --- 0.21939 0.22205 0.22360 0.22740 0.23415 Eigenvalues --- 0.25003 0.25897 0.33482 0.34436 0.34683 Eigenvalues --- 0.34861 0.35036 0.35062 0.35087 0.35151 Eigenvalues --- 0.35163 0.35177 0.35202 0.35207 0.35244 Eigenvalues --- 0.35282 0.35407 0.35518 0.36918 0.38012 Eigenvalues --- 0.39529 0.41653 0.42070 0.42352 0.42558 Eigenvalues --- 0.44646 0.45415 0.45762 0.46900 0.46984 Eigenvalues --- 0.47707 0.56721 0.601771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68823752D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86874 0.13126 Iteration 1 RMS(Cart)= 0.00458642 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 0.00001 0.00001 0.00001 0.00002 2.63360 R2 2.63666 0.00000 0.00000 -0.00002 -0.00002 2.63664 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65895 -0.00001 0.00000 -0.00002 -0.00002 2.65893 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66191 0.00000 0.00000 0.00002 0.00002 2.66193 R7 2.77253 0.00001 0.00001 0.00001 0.00002 2.77255 R8 2.62919 0.00000 0.00000 -0.00002 -0.00002 2.62917 R9 2.05258 0.00000 0.00000 -0.00001 -0.00001 2.05257 R10 2.64264 0.00000 -0.00001 0.00001 0.00000 2.64265 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.54733 0.00001 -0.00001 0.00002 0.00001 2.54734 R14 2.06128 0.00000 0.00000 0.00002 0.00002 2.06130 R15 2.77392 -0.00001 0.00003 -0.00007 -0.00004 2.77387 R16 2.06080 -0.00001 -0.00001 -0.00001 -0.00002 2.06078 R17 2.54735 0.00001 -0.00001 0.00000 -0.00001 2.54734 R18 2.06065 -0.00001 -0.00001 -0.00001 -0.00002 2.06063 R19 2.77256 0.00000 0.00000 0.00000 -0.00001 2.77255 R20 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R21 2.66204 0.00001 0.00000 0.00003 0.00003 2.66208 R22 2.65897 -0.00001 -0.00001 -0.00001 -0.00001 2.65895 R23 2.62913 -0.00001 0.00000 -0.00003 -0.00004 2.62909 R24 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R25 2.64266 0.00001 0.00000 0.00004 0.00004 2.64269 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63664 -0.00001 0.00000 -0.00004 -0.00004 2.63660 R28 2.05334 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63360 0.00000 0.00000 0.00002 0.00002 2.63362 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09589 0.00000 0.00000 -0.00001 -0.00001 2.09589 A2 2.08979 0.00000 0.00000 0.00002 0.00001 2.08981 A3 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A4 2.11735 0.00000 0.00000 0.00002 0.00002 2.11736 A5 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A6 2.07688 0.00000 0.00000 -0.00002 -0.00001 2.07687 A7 2.05602 0.00000 0.00000 -0.00001 -0.00002 2.05601 A8 2.07298 0.00000 0.00001 -0.00011 -0.00010 2.07288 A9 2.15419 0.00000 -0.00001 0.00012 0.00011 2.15430 A10 2.11054 0.00000 0.00000 0.00000 0.00001 2.11054 A11 2.09188 0.00000 0.00000 0.00004 0.00004 2.09192 A12 2.08071 0.00000 -0.00001 -0.00004 -0.00004 2.08067 A13 2.10263 0.00000 0.00000 0.00001 0.00001 2.10264 A14 2.08668 0.00000 0.00000 0.00002 0.00002 2.08669 A15 2.09387 0.00000 0.00000 -0.00002 -0.00002 2.09385 A16 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A17 2.10049 0.00000 0.00000 0.00001 0.00001 2.10050 A18 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A19 2.22419 0.00001 -0.00002 0.00024 0.00021 2.22441 A20 2.00309 -0.00001 -0.00001 -0.00016 -0.00016 2.00293 A21 2.05589 0.00000 0.00003 -0.00008 -0.00005 2.05584 A22 2.15796 0.00020 -0.00003 0.00001 -0.00002 2.15793 A23 2.08121 0.00065 0.00007 0.00000 0.00007 2.08128 A24 2.03002 -0.00020 -0.00011 0.00011 0.00000 2.03002 A25 2.15725 0.00022 -0.00006 0.00016 0.00011 2.15736 A26 2.03054 -0.00022 -0.00010 -0.00002 -0.00013 2.03041 A27 2.08159 0.00065 0.00011 -0.00005 0.00006 2.08165 A28 2.22502 0.00001 0.00004 0.00017 0.00021 2.22523 A29 2.05549 0.00000 0.00000 -0.00003 -0.00003 2.05546 A30 2.00266 -0.00002 -0.00003 -0.00015 -0.00018 2.00248 A31 2.15451 0.00002 0.00002 0.00014 0.00017 2.15468 A32 2.07265 -0.00001 -0.00002 -0.00009 -0.00011 2.07254 A33 2.05602 0.00000 0.00000 -0.00005 -0.00005 2.05597 A34 2.11051 0.00000 0.00001 0.00000 0.00000 2.11051 A35 2.09212 0.00001 0.00001 0.00008 0.00009 2.09221 A36 2.08052 0.00000 -0.00001 -0.00007 -0.00009 2.08043 A37 2.10263 0.00000 0.00000 0.00004 0.00003 2.10267 A38 2.08674 0.00000 0.00000 -0.00001 -0.00002 2.08672 A39 2.09381 0.00000 0.00001 -0.00002 -0.00002 2.09379 A40 2.08399 0.00000 0.00000 -0.00002 -0.00002 2.08397 A41 2.09878 0.00000 0.00000 -0.00003 -0.00003 2.09874 A42 2.10041 0.00001 0.00000 0.00005 0.00006 2.10047 A43 2.09581 0.00000 0.00000 -0.00002 -0.00002 2.09580 A44 2.09741 0.00001 0.00000 0.00006 0.00007 2.09748 A45 2.08996 -0.00001 -0.00001 -0.00005 -0.00005 2.08991 A46 2.11739 0.00001 0.00000 0.00006 0.00006 2.11745 A47 2.07669 0.00000 0.00000 0.00000 0.00001 2.07670 A48 2.08910 -0.00001 0.00000 -0.00006 -0.00006 2.08904 D1 -0.00369 0.00000 0.00001 0.00014 0.00014 -0.00355 D2 -3.14107 0.00000 -0.00006 -0.00006 -0.00011 -3.14118 D3 3.13951 0.00000 0.00002 0.00012 0.00014 3.13965 D4 0.00213 0.00000 -0.00004 -0.00007 -0.00011 0.00202 D5 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D6 -3.13908 0.00000 0.00000 -0.00011 -0.00011 -3.13920 D7 3.13798 0.00000 -0.00001 0.00006 0.00005 3.13803 D8 0.00089 0.00000 -0.00002 -0.00010 -0.00011 0.00078 D9 0.00840 0.00000 -0.00001 -0.00027 -0.00029 0.00811 D10 -3.13097 0.00000 -0.00009 -0.00012 -0.00021 -3.13118 D11 -3.13739 0.00000 0.00005 -0.00008 -0.00004 -3.13742 D12 0.00643 0.00000 -0.00003 0.00008 0.00005 0.00648 D13 -0.00763 0.00000 0.00001 0.00024 0.00025 -0.00738 D14 3.12253 0.00000 -0.00002 0.00045 0.00043 3.12296 D15 3.13163 0.00000 0.00010 0.00007 0.00017 3.13179 D16 -0.02140 0.00000 0.00006 0.00029 0.00035 -0.02106 D17 3.02344 0.00001 0.00041 0.00336 0.00377 3.02721 D18 -0.12171 0.00000 0.00025 0.00321 0.00346 -0.11825 D19 -0.11580 0.00000 0.00033 0.00353 0.00386 -0.11194 D20 3.02224 0.00000 0.00017 0.00338 0.00354 3.02579 D21 0.00220 0.00000 -0.00001 -0.00007 -0.00007 0.00213 D22 3.13914 0.00000 0.00000 0.00004 0.00004 3.13918 D23 -3.12803 0.00000 0.00003 -0.00028 -0.00025 -3.12828 D24 0.00891 0.00000 0.00004 -0.00018 -0.00014 0.00877 D25 0.00273 0.00000 0.00000 -0.00008 -0.00008 0.00265 D26 3.13983 0.00000 0.00000 0.00008 0.00008 3.13990 D27 -3.13419 0.00000 -0.00001 -0.00018 -0.00019 -3.13438 D28 0.00291 0.00000 -0.00001 -0.00003 -0.00003 0.00287 D29 -3.04261 -0.00213 0.00016 -0.00014 0.00002 -3.04259 D30 -0.08687 0.00213 -0.00030 0.00063 0.00033 -0.08653 D31 0.10263 -0.00213 0.00032 0.00001 0.00034 0.10297 D32 3.05837 0.00214 -0.00013 0.00078 0.00065 3.05902 D33 2.13628 0.00856 0.00000 0.00000 0.00000 2.13628 D34 -0.82581 0.00432 0.00035 -0.00057 -0.00023 -0.82604 D35 -0.82447 0.00432 0.00042 -0.00073 -0.00031 -0.82477 D36 2.49662 0.00009 0.00077 -0.00131 -0.00054 2.49608 D37 -3.04340 -0.00213 0.00014 -0.00002 0.00012 -3.04328 D38 0.10463 -0.00213 0.00039 0.00006 0.00045 0.10508 D39 -0.08626 0.00213 -0.00023 0.00058 0.00034 -0.08592 D40 3.06177 0.00213 0.00001 0.00066 0.00067 3.06245 D41 -0.09072 0.00000 0.00141 0.00298 0.00440 -0.08632 D42 3.04840 0.00000 0.00140 0.00291 0.00431 3.05271 D43 3.04459 0.00000 0.00117 0.00290 0.00407 3.04867 D44 -0.09948 0.00000 0.00116 0.00283 0.00399 -0.09548 D45 3.13353 0.00000 0.00003 0.00015 0.00018 3.13371 D46 -0.01801 0.00000 0.00015 0.00031 0.00046 -0.01756 D47 -0.00560 0.00000 0.00004 0.00021 0.00026 -0.00535 D48 3.12603 0.00000 0.00016 0.00038 0.00054 3.12657 D49 -3.13306 0.00000 -0.00005 -0.00015 -0.00020 -3.13326 D50 0.00555 0.00000 -0.00004 -0.00004 -0.00008 0.00547 D51 0.00620 0.00000 -0.00006 -0.00022 -0.00028 0.00592 D52 -3.13838 0.00000 -0.00005 -0.00011 -0.00016 -3.13854 D53 0.00153 0.00000 -0.00001 -0.00006 -0.00007 0.00145 D54 3.13926 0.00000 0.00004 0.00000 0.00004 3.13931 D55 -3.13018 0.00000 -0.00013 -0.00022 -0.00035 -3.13053 D56 0.00756 0.00000 -0.00007 -0.00016 -0.00024 0.00732 D57 0.00215 0.00000 0.00000 -0.00010 -0.00009 0.00206 D58 3.14018 0.00000 0.00003 0.00005 0.00008 3.14026 D59 -3.13557 0.00000 -0.00005 -0.00016 -0.00021 -3.13578 D60 0.00246 0.00000 -0.00002 -0.00001 -0.00004 0.00242 D61 -0.00158 0.00000 -0.00002 0.00009 0.00007 -0.00151 D62 3.13863 0.00000 0.00005 0.00008 0.00014 3.13877 D63 -3.13961 0.00000 -0.00005 -0.00005 -0.00010 -3.13971 D64 0.00060 0.00000 0.00003 -0.00006 -0.00003 0.00057 D65 -0.00269 0.00000 0.00005 0.00007 0.00012 -0.00256 D66 -3.14127 0.00000 0.00004 -0.00005 0.00000 -3.14128 D67 3.14028 0.00000 -0.00002 0.00008 0.00005 3.14033 D68 0.00169 0.00000 -0.00003 -0.00004 -0.00007 0.00162 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015664 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-9.825525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549326 1.035461 -0.150109 2 6 0 0.673719 1.261165 1.219496 3 6 0 1.346534 0.348736 2.052906 4 6 0 1.901658 -0.800145 1.456117 5 6 0 1.778720 -1.025957 0.088782 6 6 0 1.100748 -0.111057 -0.722952 7 1 0 1.008236 -0.290217 -1.790653 8 1 0 2.217711 -1.918886 -0.348854 9 1 0 2.443231 -1.517964 2.065386 10 6 0 1.432904 0.635488 3.489186 11 6 0 1.922167 -0.165264 4.456918 12 6 0 1.859605 0.156721 5.887672 13 6 0 1.268573 -0.634294 6.805317 14 6 0 1.056327 -0.346836 8.228310 15 6 0 1.550845 0.805649 8.869944 16 6 0 1.310128 1.030275 10.221681 17 6 0 0.570760 0.111062 10.972718 18 6 0 0.076582 -1.038237 10.355013 19 6 0 0.318797 -1.262665 9.001045 20 1 0 -0.069696 -2.160647 8.525786 21 1 0 -0.497367 -1.762323 10.927375 22 1 0 0.385992 0.289540 12.028492 23 1 0 1.704068 1.926050 10.694913 24 1 0 2.136418 1.528101 8.308787 25 1 0 0.902862 -1.608050 6.476924 26 1 0 2.167077 1.163891 6.170726 27 1 0 2.234016 -1.178857 4.202745 28 1 0 1.055090 1.615711 3.782866 29 1 0 0.241004 2.156949 1.659358 30 1 0 0.022644 1.756602 -0.769693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393640 0.000000 3 C 2.441394 1.407046 0.000000 4 C 2.788945 2.410980 1.408633 0.000000 5 C 2.412037 2.780371 2.436051 1.391298 0.000000 6 C 1.395249 2.416289 2.824395 2.421702 1.398428 7 H 2.158566 3.402894 3.910966 3.405840 2.160379 8 H 3.398702 3.867345 3.416066 2.146949 1.086997 9 H 3.874955 3.401509 2.165056 1.086175 2.142571 10 C 3.766319 2.473728 1.467170 2.532616 3.800360 11 C 4.954909 3.751562 2.524841 3.067295 4.454433 12 C 6.240498 4.941456 3.873699 4.533877 5.918817 13 C 7.189113 5.928576 4.853641 5.389085 6.747258 14 C 8.506804 7.201079 6.221227 6.839786 8.199694 15 C 9.078392 7.714026 6.835387 7.593844 8.973043 16 C 10.399657 9.027606 8.197238 8.974155 10.350039 17 C 11.161194 9.821338 8.956638 9.652320 11.009634 18 C 10.718269 9.439359 8.512429 9.087240 10.406388 19 C 9.438122 8.188296 7.206212 7.723038 9.034148 20 H 9.266578 8.102058 7.085259 7.464411 8.711326 21 H 11.473178 10.235030 9.306596 9.817629 11.099455 22 H 12.202516 10.856392 10.021899 10.735910 12.092431 23 H 10.942627 9.554435 8.792044 9.634653 11.009538 24 H 8.620584 7.243534 6.414894 7.241196 8.615082 25 H 7.143578 5.993785 4.857756 5.182549 6.474127 26 H 6.525839 5.172453 4.277174 5.114238 6.475824 27 H 5.166113 4.157885 2.782620 2.792463 4.141903 28 H 4.007590 2.615724 2.164007 3.459306 4.598728 29 H 2.151039 1.087727 2.155624 3.397570 3.868096 30 H 1.086887 2.150867 3.420795 3.875807 3.400502 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 2.157731 2.488811 0.000000 9 H 3.399483 4.293672 2.457672 0.000000 10 C 4.290661 5.377172 4.676676 2.772241 0.000000 11 C 5.244876 6.315301 5.124254 2.796557 1.347993 12 C 6.659424 7.738298 6.582601 4.213675 2.482745 13 C 7.548296 8.606792 7.330293 4.962623 3.554725 14 C 8.954478 10.019239 8.797039 6.424693 4.854489 15 C 9.647103 10.730502 9.636079 7.245518 5.384739 16 C 11.005974 12.088466 11.011696 8.619894 6.745177 17 C 11.709779 12.777169 11.619429 9.246644 7.551262 18 C 11.163776 12.204291 10.951380 8.634180 7.195869 19 C 9.823125 10.857336 9.563321 7.258220 5.935049 20 H 9.545152 10.539895 9.167874 6.961653 5.953446 21 H 11.874796 12.891166 11.599547 9.340324 8.049975 22 H 12.777742 13.845291 12.705551 10.332607 8.610194 23 H 11.613848 12.699818 11.705219 9.320747 7.325406 24 H 9.237519 10.323651 9.318963 6.953610 4.951791 25 H 7.356519 8.372612 6.958211 4.673598 3.773723 26 H 7.091217 8.175629 7.211865 4.911459 2.829996 27 H 5.165945 6.181670 4.611394 2.174182 2.107793 28 H 4.825579 5.890575 5.560231 3.833614 1.090793 29 H 3.399767 4.298819 4.955070 4.303447 2.661530 30 H 2.156999 2.490627 4.301702 4.961825 4.624261 11 12 13 14 15 11 C 0.000000 12 C 1.467871 0.000000 13 C 2.482368 1.347997 0.000000 14 C 3.873764 2.525354 1.467171 0.000000 15 C 4.533801 3.067635 2.532943 1.408710 0.000000 16 C 5.919155 4.455183 3.800534 2.436057 1.391256 17 C 6.660204 5.246037 4.290657 2.824397 2.421710 18 C 6.241457 4.956231 3.766212 2.441474 2.789049 19 C 4.942083 3.752578 2.473489 1.407058 2.411028 20 H 4.950229 4.006501 2.660965 2.155535 3.397575 21 H 7.090244 5.885291 4.624106 3.420894 3.875910 22 H 7.739213 6.316553 5.377172 3.910972 3.405830 23 H 6.582837 5.124869 4.676963 3.416096 2.146925 24 H 4.213108 2.796266 2.773000 2.165286 1.086154 25 H 2.683476 2.092127 1.090774 2.163692 3.460111 26 H 2.182607 1.090436 2.107957 2.783831 2.791747 27 H 1.090516 2.182414 2.828782 4.276025 5.117395 28 H 2.092377 2.684419 3.774031 4.859380 5.174972 29 H 4.005661 4.949689 5.943722 7.077063 7.452130 30 H 5.883810 7.089045 8.040491 9.298227 9.806238 16 17 18 19 20 16 C 0.000000 17 C 1.398454 0.000000 18 C 2.412085 1.395228 0.000000 19 C 2.780335 2.416217 1.393651 0.000000 20 H 3.868069 3.399753 2.151109 1.087736 0.000000 21 H 3.400536 2.156971 1.086884 2.150936 2.471678 22 H 2.160389 1.086578 2.158531 3.402835 4.298838 23 H 1.086992 2.157718 3.398712 3.867308 4.955043 24 H 2.142370 3.399384 3.875056 3.401668 4.303591 25 H 4.598894 4.824707 4.005870 2.613734 2.334324 26 H 4.142758 5.168733 5.169893 4.161132 4.647797 27 H 6.477763 7.089630 6.521096 5.167085 4.995968 28 H 6.470403 7.361557 7.155001 6.004713 6.166144 29 H 8.702057 9.541125 9.265563 8.099394 8.117020 30 H 11.090332 11.869813 11.470533 10.230885 10.087582 21 22 23 24 25 21 H 0.000000 22 H 2.490567 0.000000 23 H 4.301681 2.488760 0.000000 24 H 4.961927 4.293510 2.457415 0.000000 25 H 4.668077 5.889644 5.560866 3.835730 0.000000 26 H 6.187705 6.184672 4.611239 2.169076 3.061970 27 H 7.281589 8.173964 7.215923 4.919017 2.669845 28 H 8.053897 8.378351 6.949380 4.654128 4.204018 29 H 10.089699 10.536943 9.156152 6.942834 6.149978 30 H 12.225983 12.887119 11.588490 9.324111 8.037981 26 27 28 29 30 26 H 0.000000 27 H 3.060376 0.000000 28 H 2.672552 3.061989 0.000000 29 H 5.004834 4.644192 2.337725 0.000000 30 H 7.288301 6.183222 4.670288 2.471487 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2957806 0.1463825 0.1429180 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1539718378 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000005 0.000038 -0.000004 Rot= 1.000000 -0.000003 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105811081 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000663 -0.000003957 -0.000002761 2 6 -0.000001199 -0.000002210 0.000001245 3 6 -0.000001218 0.000000622 -0.000000897 4 6 0.000002840 -0.000000994 -0.000001294 5 6 0.000003832 -0.000001806 0.000004127 6 6 -0.000004550 0.000002890 -0.000001205 7 1 -0.000000040 -0.000002266 0.000000532 8 1 0.000002585 0.000000186 0.000000005 9 1 0.000000448 -0.000000004 0.000001329 10 6 0.007212478 0.003767286 -0.000523430 11 6 -0.007285957 -0.007663036 0.001392663 12 6 -0.006977253 0.007794254 -0.002045561 13 6 0.007058869 -0.003899355 0.001180113 14 6 -0.000000563 -0.000002609 -0.000000658 15 6 0.000001073 0.000001624 0.000004009 16 6 0.000002234 0.000000599 -0.000005734 17 6 -0.000004576 -0.000001343 0.000001536 18 6 0.000003579 0.000002011 0.000003767 19 6 0.000003912 0.000002636 -0.000003055 20 1 0.000001956 -0.000000610 0.000000015 21 1 0.000002011 -0.000001122 -0.000001343 22 1 0.000000870 0.000002651 -0.000000468 23 1 -0.000002869 0.000002315 0.000000943 24 1 -0.000002660 0.000003184 0.000000244 25 1 0.000002300 -0.000000667 0.000002144 26 1 -0.000005772 0.000004753 -0.000006045 27 1 -0.000003678 -0.000000261 0.000002238 28 1 -0.000001495 0.000000178 -0.000001039 29 1 -0.000003791 -0.000002443 -0.000001276 30 1 -0.000002705 -0.000002505 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.007794254 RMS 0.002000765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008551325 RMS 0.001002837 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.29D-08 DEPred=-9.83D-08 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.13D-02 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00135 0.00155 0.01029 0.01787 0.01889 Eigenvalues --- 0.02010 0.02051 0.02055 0.02062 0.02106 Eigenvalues --- 0.02131 0.02135 0.02146 0.02164 0.02185 Eigenvalues --- 0.02208 0.02313 0.02341 0.02378 0.02486 Eigenvalues --- 0.02572 0.02609 0.02710 0.02809 0.02855 Eigenvalues --- 0.02884 0.12475 0.12790 0.13408 0.13632 Eigenvalues --- 0.14504 0.15091 0.15393 0.15569 0.15762 Eigenvalues --- 0.15957 0.15976 0.16004 0.16011 0.16088 Eigenvalues --- 0.16630 0.18180 0.20613 0.21635 0.21872 Eigenvalues --- 0.21939 0.22220 0.22355 0.22740 0.23403 Eigenvalues --- 0.25006 0.25778 0.33400 0.34377 0.34663 Eigenvalues --- 0.34858 0.35036 0.35062 0.35085 0.35151 Eigenvalues --- 0.35160 0.35172 0.35192 0.35205 0.35227 Eigenvalues --- 0.35270 0.35399 0.35510 0.36903 0.37994 Eigenvalues --- 0.39402 0.41651 0.42064 0.42352 0.42539 Eigenvalues --- 0.44650 0.45423 0.45761 0.46898 0.46993 Eigenvalues --- 0.47706 0.56723 0.602261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.67479390D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72443 0.23732 0.03825 Iteration 1 RMS(Cart)= 0.00098590 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00000 0.00000 0.00001 0.00000 2.63360 R2 2.63664 0.00000 0.00000 -0.00001 0.00000 2.63663 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65893 0.00000 0.00001 -0.00001 0.00000 2.65893 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66193 0.00000 -0.00001 0.00001 0.00000 2.66193 R7 2.77255 0.00000 0.00000 0.00000 0.00000 2.77254 R8 2.62917 0.00000 0.00001 -0.00001 0.00000 2.62917 R9 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R10 2.64265 0.00000 0.00000 0.00001 0.00001 2.64265 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.54734 0.00000 -0.00001 0.00001 0.00000 2.54734 R14 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R15 2.77387 0.00000 0.00002 -0.00002 0.00000 2.77387 R16 2.06078 0.00000 0.00000 -0.00001 0.00000 2.06077 R17 2.54734 0.00000 0.00000 0.00000 0.00000 2.54735 R18 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R19 2.77255 0.00000 0.00000 -0.00001 -0.00001 2.77255 R20 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R21 2.66208 0.00000 -0.00001 0.00002 0.00001 2.66208 R22 2.65895 0.00000 0.00000 -0.00001 -0.00001 2.65894 R23 2.62909 0.00000 0.00001 -0.00002 -0.00001 2.62909 R24 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R25 2.64269 0.00000 -0.00001 0.00001 0.00000 2.64270 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63660 0.00000 0.00001 -0.00001 0.00000 2.63660 R28 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63362 0.00000 0.00000 0.00001 0.00000 2.63362 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A2 2.08981 0.00000 0.00000 0.00000 0.00000 2.08980 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A5 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A6 2.07687 0.00000 0.00001 0.00000 0.00001 2.07687 A7 2.05601 0.00000 0.00000 0.00000 0.00001 2.05601 A8 2.07288 0.00000 0.00003 0.00000 0.00003 2.07290 A9 2.15430 0.00000 -0.00003 0.00000 -0.00003 2.15427 A10 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A11 2.09192 0.00000 -0.00001 -0.00001 -0.00002 2.09190 A12 2.08067 0.00000 0.00001 0.00001 0.00002 2.08069 A13 2.10264 0.00000 0.00000 0.00000 0.00000 2.10263 A14 2.08669 0.00000 0.00000 0.00001 0.00000 2.08670 A15 2.09385 0.00000 0.00001 -0.00001 0.00000 2.09384 A16 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A17 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A18 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A19 2.22441 0.00000 -0.00007 0.00002 -0.00004 2.22436 A20 2.00293 0.00000 0.00004 -0.00002 0.00003 2.00296 A21 2.05584 0.00000 0.00002 -0.00001 0.00002 2.05586 A22 2.15793 0.00019 0.00000 -0.00004 -0.00005 2.15789 A23 2.08128 0.00066 0.00000 0.00001 0.00001 2.08129 A24 2.03002 -0.00019 -0.00003 0.00003 0.00000 2.03002 A25 2.15736 0.00020 -0.00005 0.00004 -0.00001 2.15735 A26 2.03041 -0.00020 0.00000 -0.00005 -0.00004 2.03037 A27 2.08165 0.00065 0.00002 -0.00001 0.00001 2.08166 A28 2.22523 0.00000 -0.00005 0.00000 -0.00005 2.22518 A29 2.05546 0.00000 0.00001 0.00002 0.00003 2.05549 A30 2.00248 0.00000 0.00004 -0.00002 0.00002 2.00250 A31 2.15468 0.00000 -0.00004 0.00002 -0.00002 2.15466 A32 2.07254 0.00000 0.00003 -0.00001 0.00001 2.07255 A33 2.05597 0.00000 0.00001 -0.00001 0.00000 2.05597 A34 2.11051 0.00000 0.00000 0.00000 0.00000 2.11050 A35 2.09221 0.00000 -0.00002 0.00001 -0.00001 2.09220 A36 2.08043 0.00000 0.00002 -0.00001 0.00001 2.08044 A37 2.10267 0.00000 -0.00001 0.00001 0.00000 2.10267 A38 2.08672 0.00000 0.00000 0.00001 0.00001 2.08673 A39 2.09379 0.00000 0.00001 -0.00002 -0.00001 2.09378 A40 2.08397 0.00000 0.00001 -0.00001 0.00000 2.08397 A41 2.09874 0.00000 0.00001 -0.00002 -0.00001 2.09873 A42 2.10047 0.00000 -0.00001 0.00003 0.00001 2.10048 A43 2.09580 0.00000 0.00001 0.00000 0.00000 2.09580 A44 2.09748 0.00000 -0.00002 0.00003 0.00001 2.09749 A45 2.08991 0.00000 0.00001 -0.00003 -0.00001 2.08989 A46 2.11745 0.00000 -0.00002 0.00001 0.00000 2.11745 A47 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A48 2.08904 0.00000 0.00002 -0.00001 0.00000 2.08904 D1 -0.00355 0.00000 -0.00004 0.00001 -0.00003 -0.00358 D2 -3.14118 0.00000 0.00001 0.00000 0.00002 -3.14116 D3 3.13965 0.00000 -0.00003 0.00000 -0.00003 3.13962 D4 0.00202 0.00000 0.00002 0.00000 0.00002 0.00204 D5 -0.00195 0.00000 -0.00001 0.00000 -0.00002 -0.00197 D6 -3.13920 0.00000 0.00003 -0.00001 0.00002 -3.13918 D7 3.13803 0.00000 -0.00002 0.00000 -0.00002 3.13801 D8 0.00078 0.00000 0.00003 -0.00001 0.00002 0.00080 D9 0.00811 0.00000 0.00008 -0.00002 0.00006 0.00817 D10 -3.13118 0.00000 0.00003 0.00002 0.00005 -3.13113 D11 -3.13742 0.00000 0.00002 -0.00001 0.00001 -3.13741 D12 0.00648 0.00000 -0.00002 0.00002 0.00000 0.00648 D13 -0.00738 0.00000 -0.00007 0.00002 -0.00004 -0.00742 D14 3.12296 0.00000 -0.00013 0.00004 -0.00008 3.12288 D15 3.13179 0.00000 -0.00002 -0.00002 -0.00003 3.13176 D16 -0.02106 0.00000 -0.00008 0.00001 -0.00007 -0.02113 D17 3.02721 0.00000 -0.00092 0.00006 -0.00086 3.02635 D18 -0.11825 0.00000 -0.00088 0.00008 -0.00080 -0.11905 D19 -0.11194 0.00000 -0.00097 0.00010 -0.00087 -0.11281 D20 3.02579 0.00000 -0.00093 0.00012 -0.00081 3.02498 D21 0.00213 0.00000 0.00002 -0.00002 0.00000 0.00213 D22 3.13918 0.00000 -0.00001 -0.00001 -0.00002 3.13915 D23 -3.12828 0.00000 0.00008 -0.00004 0.00004 -3.12824 D24 0.00877 0.00000 0.00005 -0.00003 0.00002 0.00878 D25 0.00265 0.00000 0.00002 0.00001 0.00003 0.00268 D26 3.13990 0.00000 -0.00002 0.00002 0.00000 3.13991 D27 -3.13438 0.00000 0.00005 0.00000 0.00005 -3.13433 D28 0.00287 0.00000 0.00001 0.00001 0.00002 0.00290 D29 -3.04259 -0.00213 0.00004 0.00008 0.00013 -3.04247 D30 -0.08653 0.00213 -0.00018 0.00003 -0.00015 -0.08668 D31 0.10297 -0.00213 0.00000 0.00006 0.00006 0.10303 D32 3.05902 0.00213 -0.00022 0.00001 -0.00021 3.05881 D33 2.13628 0.00855 0.00000 0.00000 0.00000 2.13628 D34 -0.82604 0.00432 0.00016 0.00011 0.00027 -0.82577 D35 -0.82477 0.00432 0.00021 0.00006 0.00026 -0.82451 D36 2.49608 0.00010 0.00037 0.00016 0.00053 2.49662 D37 -3.04328 -0.00213 0.00001 0.00010 0.00011 -3.04317 D38 0.10508 -0.00213 -0.00001 0.00005 0.00004 0.10512 D39 -0.08592 0.00213 -0.00016 -0.00001 -0.00017 -0.08609 D40 3.06245 0.00213 -0.00018 -0.00006 -0.00024 3.06220 D41 -0.08632 0.00000 -0.00080 -0.00022 -0.00102 -0.08734 D42 3.05271 0.00000 -0.00078 -0.00024 -0.00102 3.05168 D43 3.04867 0.00000 -0.00078 -0.00017 -0.00095 3.04772 D44 -0.09548 0.00000 -0.00076 -0.00019 -0.00096 -0.09644 D45 3.13371 0.00000 -0.00004 -0.00005 -0.00009 3.13361 D46 -0.01756 0.00000 -0.00008 -0.00004 -0.00012 -0.01768 D47 -0.00535 0.00000 -0.00006 -0.00003 -0.00009 -0.00543 D48 3.12657 0.00000 -0.00010 -0.00002 -0.00012 3.12646 D49 -3.13326 0.00000 0.00004 0.00005 0.00010 -3.13317 D50 0.00547 0.00000 0.00001 0.00002 0.00003 0.00550 D51 0.00592 0.00000 0.00006 0.00003 0.00009 0.00600 D52 -3.13854 0.00000 0.00003 -0.00001 0.00002 -3.13852 D53 0.00145 0.00000 0.00002 0.00000 0.00002 0.00147 D54 3.13931 0.00000 0.00000 0.00001 0.00001 3.13932 D55 -3.13053 0.00000 0.00006 -0.00001 0.00005 -3.13048 D56 0.00732 0.00000 0.00004 0.00000 0.00004 0.00737 D57 0.00206 0.00000 0.00003 0.00002 0.00005 0.00210 D58 3.14026 0.00000 -0.00001 0.00001 0.00000 3.14027 D59 -3.13578 0.00000 0.00004 0.00001 0.00005 -3.13573 D60 0.00242 0.00000 0.00000 0.00001 0.00001 0.00244 D61 -0.00151 0.00000 -0.00003 -0.00002 -0.00004 -0.00156 D62 3.13877 0.00000 -0.00002 0.00000 -0.00002 3.13875 D63 -3.13971 0.00000 0.00001 -0.00001 0.00000 -3.13971 D64 0.00057 0.00000 0.00002 0.00001 0.00002 0.00059 D65 -0.00256 0.00000 -0.00002 -0.00001 -0.00002 -0.00259 D66 -3.14128 0.00000 0.00001 0.00003 0.00005 -3.14123 D67 3.14033 0.00000 -0.00002 -0.00003 -0.00005 3.14029 D68 0.00162 0.00000 0.00001 0.00001 0.00002 0.00164 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003496 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-1.326055D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548289 1.034883 -0.149818 2 6 0 0.672858 1.260692 1.219755 3 6 0 1.346618 0.348801 2.052988 4 6 0 1.902570 -0.799604 1.456049 5 6 0 1.779472 -1.025508 0.088745 6 6 0 1.100508 -0.111176 -0.722807 7 1 0 1.007873 -0.290406 -1.790485 8 1 0 2.219127 -1.918048 -0.349019 9 1 0 2.444937 -1.516938 2.065185 10 6 0 1.433100 0.635555 3.489259 11 6 0 1.922434 -0.165244 4.456916 12 6 0 1.859843 0.156676 5.887683 13 6 0 1.268861 -0.634425 6.805287 14 6 0 1.056500 -0.346933 8.228253 15 6 0 1.551845 0.805078 8.870109 16 6 0 1.310894 1.029841 10.221778 17 6 0 0.570483 0.111236 10.972534 18 6 0 0.075545 -1.037624 10.354622 19 6 0 0.317997 -1.262194 9.000719 20 1 0 -0.071130 -2.159812 8.525287 21 1 0 -0.499204 -1.761255 10.926756 22 1 0 0.385540 0.289834 12.028256 23 1 0 1.705469 1.925241 10.695196 24 1 0 2.138268 1.527016 8.309178 25 1 0 0.903247 -1.608213 6.476884 26 1 0 2.167003 1.163951 6.170706 27 1 0 2.234110 -1.178882 4.202714 28 1 0 1.055275 1.615755 3.783001 29 1 0 0.239501 2.156111 1.659729 30 1 0 0.020845 1.755590 -0.769261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393642 0.000000 3 C 2.441391 1.407045 0.000000 4 C 2.788948 2.410984 1.408635 0.000000 5 C 2.412040 2.780375 2.436049 1.391296 0.000000 6 C 1.395247 2.416289 2.824391 2.421704 1.398432 7 H 2.158563 3.402893 3.910961 3.405840 2.160381 8 H 3.398703 3.867349 3.416067 2.146951 1.086997 9 H 3.874959 3.401506 2.165049 1.086175 2.142583 10 C 3.766329 2.473745 1.467168 2.532592 3.800341 11 C 4.954854 3.751526 2.524812 3.067248 4.454369 12 C 6.240420 4.941390 3.873654 4.533837 5.918758 13 C 7.188832 5.928310 4.853569 5.389176 6.747266 14 C 8.506455 7.200742 6.221103 6.839846 8.199679 15 C 9.078493 7.714151 6.835456 7.593833 8.973027 16 C 10.399596 9.027558 8.197209 8.974127 10.349994 17 C 11.160660 9.820817 8.956402 9.652335 11.009573 18 C 10.717371 9.438477 8.512047 9.087314 10.406332 19 C 9.437263 8.187447 7.205854 7.723141 9.034113 20 H 9.265377 8.100874 7.084759 7.464568 8.711292 21 H 11.471972 10.233854 9.306082 9.817718 11.099377 22 H 12.201930 10.855820 10.021633 10.735913 12.092357 23 H 10.942858 9.554680 8.792139 9.634597 11.009505 24 H 8.621186 7.244189 6.415202 7.241139 8.615081 25 H 7.143188 5.993422 4.857710 5.182787 6.474229 26 H 6.525789 5.172403 4.277044 5.114046 6.475659 27 H 5.165974 4.157773 2.782585 2.792479 4.141854 28 H 4.007682 2.615826 2.164024 3.459273 4.598723 29 H 2.151038 1.087727 2.155627 3.397577 3.868100 30 H 1.086887 2.150867 3.420792 3.875810 3.400507 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 2.157733 2.488810 0.000000 9 H 3.399494 4.293684 2.457694 0.000000 10 C 4.290655 5.377166 4.676655 2.772188 0.000000 11 C 5.244809 6.315228 5.124193 2.796509 1.347994 12 C 6.659348 7.738216 6.582554 4.213646 2.482715 13 C 7.548135 8.606612 7.330402 4.962918 3.554697 14 C 8.954273 10.019016 8.797142 6.424958 4.854398 15 C 9.647138 10.730529 9.636027 7.245438 5.384830 16 C 11.005913 12.088397 11.011662 8.619870 6.745162 17 C 11.709458 12.776826 11.619535 9.246913 7.551055 18 C 11.163257 12.203737 10.951622 8.634729 7.195534 19 C 9.822633 10.856813 9.563579 7.258816 5.934737 20 H 9.544469 10.539169 9.168263 6.962529 5.953013 21 H 11.874097 12.890419 11.599872 9.341044 8.049526 22 H 12.777387 13.844912 12.705658 10.332877 8.609959 23 H 11.613947 12.699920 11.705102 9.320542 7.325504 24 H 9.237823 10.323953 9.318765 6.953212 4.952130 25 H 7.356330 8.372393 6.958484 4.674210 3.773744 26 H 7.091113 8.175531 7.211675 4.911183 2.829837 27 H 5.165831 6.181543 4.611384 2.174341 2.107799 28 H 4.825623 5.890623 5.560207 3.833512 1.090793 29 H 3.399765 4.298816 4.955074 4.303444 2.661568 30 H 2.156999 2.490627 4.301704 4.961829 4.624276 11 12 13 14 15 11 C 0.000000 12 C 1.467871 0.000000 13 C 2.482365 1.347998 0.000000 14 C 3.873737 2.525322 1.467168 0.000000 15 C 4.533777 3.067598 2.532931 1.408714 0.000000 16 C 5.919109 4.455126 3.800521 2.436055 1.391253 17 C 6.660142 5.245973 4.290651 2.824395 2.421710 18 C 6.241393 4.956170 3.766212 2.441469 2.789049 19 C 4.942030 3.752529 2.473491 1.407052 2.411028 20 H 4.950176 4.006461 2.660974 2.155530 3.397576 21 H 7.090163 5.885221 4.624101 3.420883 3.875909 22 H 7.739143 6.316482 5.377166 3.910970 3.405824 23 H 6.582807 5.124826 4.676955 3.416100 2.146930 24 H 4.213105 2.796246 2.772974 2.165284 1.086154 25 H 2.683500 2.092144 1.090773 2.163702 3.460084 26 H 2.182579 1.090436 2.107962 2.783789 2.791771 27 H 1.090515 2.182410 2.828697 4.275965 5.117242 28 H 2.092387 2.684386 3.774009 4.859261 5.175177 29 H 4.005647 4.949630 5.943352 7.076597 7.452323 30 H 5.883755 7.088959 8.040118 9.297766 9.806370 16 17 18 19 20 16 C 0.000000 17 C 1.398456 0.000000 18 C 2.412084 1.395227 0.000000 19 C 2.780334 2.416219 1.393653 0.000000 20 H 3.868069 3.399756 2.151113 1.087737 0.000000 21 H 3.400540 2.156977 1.086884 2.150930 2.471669 22 H 2.160384 1.086577 2.158539 3.402843 4.298849 23 H 1.086993 2.157712 3.398707 3.867309 4.955044 24 H 2.142374 3.399389 3.875054 3.401663 4.303585 25 H 4.598884 4.824739 4.005935 2.613807 2.334443 26 H 4.142715 5.168620 5.169747 4.161006 4.647654 27 H 6.477648 7.089607 6.521145 5.167135 4.996098 28 H 6.470432 7.361249 7.154474 6.004228 6.165466 29 H 8.702014 9.540409 9.264340 8.098216 8.115390 30 H 11.090261 11.869109 11.469342 10.229752 10.086003 21 22 23 24 25 21 H 0.000000 22 H 2.490590 0.000000 23 H 4.301680 2.488739 0.000000 24 H 4.961925 4.293509 2.457434 0.000000 25 H 4.668153 5.889680 5.560846 3.835654 0.000000 26 H 6.187528 6.184544 4.611245 2.169263 3.061979 27 H 7.281683 8.173950 7.215772 4.918752 2.669714 28 H 8.053189 8.377998 6.949603 4.654786 4.204057 29 H 10.088074 10.536160 9.156529 6.943792 6.149445 30 H 12.224380 12.886345 11.588810 9.324901 8.037439 26 27 28 29 30 26 H 0.000000 27 H 3.060452 0.000000 28 H 2.672303 3.061994 0.000000 29 H 5.004854 4.644073 2.337895 0.000000 30 H 7.288291 6.183058 4.670405 2.471482 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2954217 0.1463837 0.1429303 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1586612179 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105811094 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001455 -0.000002482 -0.000001247 2 6 -0.000001459 -0.000001594 0.000001031 3 6 -0.000000854 -0.000000691 -0.000001942 4 6 0.000000953 -0.000000148 0.000000133 5 6 0.000001195 -0.000000976 0.000000683 6 6 -0.000000460 -0.000000500 0.000000197 7 1 0.000000127 -0.000002315 0.000000122 8 1 0.000002224 0.000000032 0.000000315 9 1 0.000001711 0.000000685 0.000000292 10 6 0.007215517 0.003767770 -0.000529620 11 6 -0.007296218 -0.007666488 0.001405627 12 6 -0.006983521 0.007798516 -0.002059154 13 6 0.007064586 -0.003898620 0.001185351 14 6 0.000000488 0.000000901 0.000000193 15 6 -0.000001054 0.000001652 0.000000095 16 6 -0.000000451 0.000001620 -0.000001570 17 6 -0.000000951 -0.000000828 0.000000387 18 6 0.000001485 0.000000843 0.000002029 19 6 0.000001767 0.000000456 -0.000000863 20 1 0.000002870 -0.000000778 0.000000794 21 1 0.000002446 -0.000000883 0.000000131 22 1 0.000000229 0.000001295 -0.000000085 23 1 -0.000002172 0.000001962 -0.000000185 24 1 -0.000001675 0.000002233 -0.000000311 25 1 0.000002078 -0.000000279 0.000001016 26 1 -0.000001414 0.000001939 -0.000000459 27 1 0.000001335 0.000001708 -0.000001104 28 1 -0.000002019 -0.000000286 -0.000000974 29 1 -0.000002891 -0.000001937 -0.000000676 30 1 -0.000002417 -0.000002807 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.007798516 RMS 0.002002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008557742 RMS 0.001003588 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.36D-08 DEPred=-1.33D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.72D-03 DXMaxT set to 5.91D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00134 0.00156 0.01014 0.01787 0.01892 Eigenvalues --- 0.02006 0.02049 0.02054 0.02063 0.02106 Eigenvalues --- 0.02131 0.02137 0.02147 0.02165 0.02185 Eigenvalues --- 0.02218 0.02314 0.02338 0.02377 0.02484 Eigenvalues --- 0.02573 0.02608 0.02709 0.02811 0.02852 Eigenvalues --- 0.02882 0.12448 0.12777 0.13418 0.13556 Eigenvalues --- 0.14475 0.15089 0.15272 0.15541 0.15746 Eigenvalues --- 0.15940 0.15973 0.16003 0.16006 0.16087 Eigenvalues --- 0.16538 0.17901 0.20602 0.21630 0.21871 Eigenvalues --- 0.21937 0.22207 0.22320 0.22738 0.23388 Eigenvalues --- 0.24986 0.25750 0.33371 0.34376 0.34655 Eigenvalues --- 0.34859 0.35038 0.35062 0.35085 0.35151 Eigenvalues --- 0.35160 0.35171 0.35191 0.35205 0.35224 Eigenvalues --- 0.35269 0.35398 0.35496 0.36913 0.37990 Eigenvalues --- 0.39346 0.41651 0.42060 0.42352 0.42532 Eigenvalues --- 0.44651 0.45421 0.45759 0.46895 0.47034 Eigenvalues --- 0.47707 0.56733 0.601891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.68005065D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14470 -0.10148 -0.03554 -0.00768 Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R2 2.63663 0.00000 0.00000 0.00000 0.00000 2.63663 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65893 0.00000 0.00000 0.00000 0.00000 2.65893 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66194 R7 2.77254 0.00000 0.00000 0.00000 0.00000 2.77255 R8 2.62917 0.00000 0.00000 0.00000 0.00000 2.62917 R9 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R10 2.64265 0.00000 0.00000 0.00000 0.00000 2.64266 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R14 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R15 2.77387 0.00000 0.00000 0.00000 0.00000 2.77387 R16 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R17 2.54735 0.00000 0.00000 0.00000 0.00000 2.54734 R18 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R19 2.77255 0.00000 0.00000 0.00000 0.00000 2.77255 R20 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65894 0.00000 0.00000 0.00000 0.00000 2.65894 R23 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R24 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R25 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63660 0.00000 0.00000 0.00000 0.00000 2.63659 R28 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63362 0.00000 0.00000 0.00000 0.00000 2.63363 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A2 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A5 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A6 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A7 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 A8 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A9 2.15427 0.00000 0.00000 0.00000 0.00000 2.15427 A10 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A11 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A12 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A13 2.10263 0.00000 0.00000 0.00000 0.00000 2.10263 A14 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A15 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A16 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A17 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A18 2.09877 0.00000 0.00000 0.00000 0.00000 2.09876 A19 2.22436 0.00000 0.00000 0.00000 0.00000 2.22436 A20 2.00296 0.00000 0.00000 0.00000 0.00000 2.00295 A21 2.05586 0.00000 0.00000 0.00000 0.00000 2.05586 A22 2.15789 0.00020 -0.00001 -0.00001 -0.00001 2.15787 A23 2.08129 0.00065 0.00000 0.00000 0.00000 2.08128 A24 2.03002 -0.00020 0.00001 0.00001 0.00002 2.03003 A25 2.15735 0.00020 0.00001 0.00000 0.00001 2.15736 A26 2.03037 -0.00020 -0.00001 0.00000 -0.00001 2.03036 A27 2.08166 0.00065 0.00000 0.00000 -0.00001 2.08165 A28 2.22518 0.00000 0.00000 0.00000 0.00000 2.22517 A29 2.05549 0.00000 0.00000 0.00000 0.00001 2.05549 A30 2.00250 0.00000 0.00000 0.00000 0.00000 2.00250 A31 2.15466 0.00000 0.00000 0.00000 0.00000 2.15466 A32 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A33 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 A34 2.11050 0.00000 0.00000 0.00000 0.00000 2.11050 A35 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A36 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A37 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A38 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A39 2.09378 0.00000 0.00000 0.00000 0.00000 2.09377 A40 2.08397 0.00000 0.00000 0.00000 0.00000 2.08396 A41 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A42 2.10048 0.00000 0.00000 0.00000 0.00001 2.10049 A43 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A44 2.09749 0.00000 0.00000 0.00000 0.00001 2.09750 A45 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A46 2.11745 0.00000 0.00000 0.00000 0.00000 2.11745 A47 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A48 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 D1 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D2 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D3 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D4 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D5 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00196 D6 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13919 D7 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D8 0.00080 0.00000 0.00000 0.00000 0.00000 0.00079 D9 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D10 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D11 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D12 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D13 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D14 3.12288 0.00000 0.00001 0.00000 0.00001 3.12288 D15 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D16 -0.02113 0.00000 0.00000 0.00000 0.00000 -0.02113 D17 3.02635 0.00000 0.00001 0.00001 0.00002 3.02637 D18 -0.11905 0.00000 0.00002 0.00000 0.00002 -0.11902 D19 -0.11281 0.00000 0.00002 0.00001 0.00003 -0.11278 D20 3.02498 0.00000 0.00003 0.00000 0.00003 3.02501 D21 0.00213 0.00000 0.00000 0.00000 0.00000 0.00212 D22 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D23 -3.12824 0.00000 -0.00001 0.00000 0.00000 -3.12825 D24 0.00878 0.00000 -0.00001 0.00000 -0.00001 0.00878 D25 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D26 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D27 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D28 0.00290 0.00000 0.00000 0.00000 0.00001 0.00290 D29 -3.04247 -0.00213 0.00001 -0.00001 0.00001 -3.04246 D30 -0.08668 0.00213 0.00001 0.00000 0.00001 -0.08667 D31 0.10303 -0.00213 0.00000 0.00000 0.00001 0.10304 D32 3.05881 0.00213 0.00001 0.00001 0.00001 3.05882 D33 2.13628 0.00856 0.00000 0.00000 0.00000 2.13628 D34 -0.82577 0.00433 0.00001 0.00002 0.00002 -0.82575 D35 -0.82451 0.00433 0.00000 0.00000 0.00000 -0.82451 D36 2.49662 0.00009 0.00001 0.00001 0.00002 2.49664 D37 -3.04317 -0.00213 0.00001 0.00001 0.00002 -3.04315 D38 0.10512 -0.00213 0.00000 0.00001 0.00002 0.10514 D39 -0.08609 0.00213 0.00000 0.00000 0.00000 -0.08609 D40 3.06220 0.00213 -0.00001 0.00000 -0.00001 3.06220 D41 -0.08734 0.00000 -0.00004 -0.00001 -0.00005 -0.08739 D42 3.05168 0.00000 -0.00004 0.00000 -0.00005 3.05164 D43 3.04772 0.00000 -0.00003 -0.00001 -0.00004 3.04768 D44 -0.09644 0.00000 -0.00003 -0.00001 -0.00004 -0.09648 D45 3.13361 0.00000 -0.00001 0.00001 0.00000 3.13362 D46 -0.01768 0.00000 -0.00001 0.00000 0.00000 -0.01769 D47 -0.00543 0.00000 0.00000 0.00001 0.00000 -0.00543 D48 3.12646 0.00000 0.00000 0.00000 -0.00001 3.12645 D49 -3.13317 0.00000 0.00001 -0.00001 0.00000 -3.13317 D50 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D51 0.00600 0.00000 0.00000 -0.00001 0.00000 0.00600 D52 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 D53 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D54 3.13932 0.00000 0.00000 -0.00001 -0.00001 3.13931 D55 -3.13048 0.00000 0.00000 0.00001 0.00001 -3.13047 D56 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D57 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D58 3.14027 0.00000 0.00000 0.00000 0.00000 3.14026 D59 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13572 D60 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D61 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00155 D62 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D63 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 D64 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D65 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D66 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D67 3.14029 0.00000 0.00000 0.00001 0.00000 3.14029 D68 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-3.023073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.407 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4672 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.348 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4679 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0905 -DE/DX = 0.0 ! ! R17 R(12,13) 1.348 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0904 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4672 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4087 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4071 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0856 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7369 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1775 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3156 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6879 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7687 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4304 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9251 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.857 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2147 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4721 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.559 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9684 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3991 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3499 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2505 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4466 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7611 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.792 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6377 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.249 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.3113 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6072 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.3315 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.2701 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.4932 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7708 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.735 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.453 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7483 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7985 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.923 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.874 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2007 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.474 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.561 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9647 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4024 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2484 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3489 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0804 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1774 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7421 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3208 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9859 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6932 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2052 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9753 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8869 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1168 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1126 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8619 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7949 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0456 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.468 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4004 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7604 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3712 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4252 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.9276 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4366 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.2106 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.397 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.8208 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.4635 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.3186 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1218 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8602 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.2352 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5033 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1538 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9033 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5837 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1659 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -174.3206 -DE/DX = -0.0021 ! ! D30 D(3,10,11,27) -4.9665 -DE/DX = 0.0021 ! ! D31 D(28,10,11,12) 5.903 -DE/DX = -0.0021 ! ! D32 D(28,10,11,27) 175.2571 -DE/DX = 0.0021 ! ! D33 D(10,11,12,13) 122.4001 -DE/DX = 0.0086 ! ! D34 D(10,11,12,26) -47.3134 -DE/DX = 0.0043 ! ! D35 D(27,11,12,13) -47.2409 -DE/DX = 0.0043 ! ! D36 D(27,11,12,26) 143.0456 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -174.361 -DE/DX = -0.0021 ! ! D38 D(11,12,13,25) 6.0232 -DE/DX = -0.0021 ! ! D39 D(26,12,13,14) -4.9327 -DE/DX = 0.0021 ! ! D40 D(26,12,13,25) 175.4514 -DE/DX = 0.0021 ! ! D41 D(12,13,14,15) -5.0042 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.8486 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.6216 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -5.5256 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5428 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.0132 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3113 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.1327 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5172 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3151 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.344 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8238 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0844 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8697 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3633 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.422 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1206 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.924 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6638 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1396 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0891 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8372 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8923 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.034 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1483 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9793 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9251 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01852931 RMS(Int)= 0.00368561 Iteration 2 RMS(Cart)= 0.00015315 RMS(Int)= 0.00368506 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00368506 Iteration 1 RMS(Cart)= 0.00935231 RMS(Int)= 0.00186483 Iteration 2 RMS(Cart)= 0.00472784 RMS(Int)= 0.00208507 Iteration 3 RMS(Cart)= 0.00239240 RMS(Int)= 0.00233464 Iteration 4 RMS(Cart)= 0.00121124 RMS(Int)= 0.00248575 Iteration 5 RMS(Cart)= 0.00061339 RMS(Int)= 0.00256738 Iteration 6 RMS(Cart)= 0.00031067 RMS(Int)= 0.00260990 Iteration 7 RMS(Cart)= 0.00015736 RMS(Int)= 0.00263172 Iteration 8 RMS(Cart)= 0.00007971 RMS(Int)= 0.00264284 Iteration 9 RMS(Cart)= 0.00004038 RMS(Int)= 0.00264849 Iteration 10 RMS(Cart)= 0.00002045 RMS(Int)= 0.00265136 Iteration 11 RMS(Cart)= 0.00001036 RMS(Int)= 0.00265281 Iteration 12 RMS(Cart)= 0.00000525 RMS(Int)= 0.00265355 Iteration 13 RMS(Cart)= 0.00000266 RMS(Int)= 0.00265392 Iteration 14 RMS(Cart)= 0.00000135 RMS(Int)= 0.00265411 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00265421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591742 1.051081 -0.175194 2 6 0 0.697563 1.276206 1.196080 3 6 0 1.339216 0.352400 2.041508 4 6 0 1.882619 -0.807446 1.455200 5 6 0 1.778229 -1.032691 0.086223 6 6 0 1.131056 -0.106314 -0.737620 7 1 0 1.052971 -0.285101 -1.806543 8 1 0 2.207688 -1.934235 -0.343158 9 1 0 2.400504 -1.534457 2.074146 10 6 0 1.407025 0.639292 3.478766 11 6 0 1.864234 -0.169651 4.455372 12 6 0 1.801835 0.162073 5.883909 13 6 0 1.241844 -0.637741 6.813371 14 6 0 1.048035 -0.350430 8.239030 15 6 0 1.531840 0.812705 8.869552 16 6 0 1.309458 1.036542 10.224563 17 6 0 0.599678 0.105923 10.990041 18 6 0 0.116623 -1.053984 10.383445 19 6 0 0.340466 -1.277607 9.026172 20 1 0 -0.039248 -2.183886 8.559624 21 1 0 -0.434321 -1.786973 10.967028 22 1 0 0.429183 0.283867 12.048311 23 1 0 1.694633 1.940697 10.689018 24 1 0 2.094684 1.544251 8.296976 25 1 0 0.889621 -1.619332 6.493635 26 1 0 2.109236 1.171575 6.158628 27 1 0 2.175334 -1.185507 4.209447 28 1 0 1.043500 1.627078 3.765095 29 1 0 0.274419 2.180508 1.627770 30 1 0 0.089011 1.781156 -0.804194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393653 0.000000 3 C 2.441442 1.407083 0.000000 4 C 2.789027 2.411038 1.408647 0.000000 5 C 2.412094 2.780400 2.436052 1.391306 0.000000 6 C 1.395258 2.416293 2.824412 2.421755 1.398472 7 H 2.158568 3.402901 3.910990 3.405896 2.160428 8 H 3.398765 3.867384 3.416076 2.146955 1.087007 9 H 3.875068 3.401593 2.165093 1.086206 2.142623 10 C 3.766388 2.473793 1.467179 2.532599 3.800351 11 C 4.954953 3.751614 2.524861 3.067271 4.454403 12 C 6.242386 4.943324 3.874827 4.534309 5.919560 13 C 7.219057 5.959311 4.874478 5.399017 6.760046 14 C 8.542341 7.236844 6.244040 6.850236 8.213825 15 C 9.096595 7.732595 6.846252 7.597404 8.978478 16 C 10.424503 9.052368 8.211658 8.979451 10.357964 17 C 11.205170 9.864118 8.982422 9.664024 11.026272 18 C 10.776914 9.496050 8.547547 9.104564 10.430445 19 C 9.494790 8.243774 7.241543 7.740730 9.058136 20 H 9.335962 8.169266 7.128727 7.487389 8.742254 21 H 11.543676 10.302217 9.348116 9.838829 11.129073 22 H 12.248637 10.900812 10.048332 10.747904 12.109699 23 H 10.956226 9.568259 8.799343 9.635923 11.012143 24 H 8.618567 7.241997 6.412653 7.237772 8.611460 25 H 7.189792 6.040291 4.889918 5.199137 6.495283 26 H 6.514185 5.160489 4.267863 5.107848 6.468575 27 H 5.170605 4.162237 2.786433 2.795440 4.145120 28 H 4.007709 2.615841 2.164024 3.459283 4.598728 29 H 2.151041 1.087737 2.155679 3.397640 3.868134 30 H 1.086918 2.150908 3.420874 3.875920 3.400594 6 7 8 9 10 6 C 0.000000 7 H 1.086581 0.000000 8 H 2.157784 2.488877 0.000000 9 H 3.399577 4.293772 2.457714 0.000000 10 C 4.290687 5.377206 4.676665 2.772209 0.000000 11 C 5.244876 6.315303 5.124218 2.796519 1.348031 12 C 6.660828 7.739755 6.582977 4.213183 2.483612 13 C 7.570479 8.629191 7.336869 4.960529 3.574589 14 C 8.980352 10.045786 8.803816 6.421595 4.875298 15 C 9.659347 10.743068 9.637244 7.241636 5.395019 16 C 11.023040 12.106199 11.014039 8.615667 6.758189 17 C 11.741611 12.810579 11.627095 9.242673 7.573344 18 C 11.207374 12.250050 10.963914 8.630841 7.225435 19 C 9.865525 10.901396 9.576116 7.255370 5.965380 20 H 9.598159 10.595081 9.185345 6.959567 5.989754 21 H 11.927859 12.947269 11.615602 9.337203 8.084021 22 H 12.811124 13.880555 12.713440 10.328426 8.632474 23 H 11.622217 12.708460 11.704154 9.316167 7.332402 24 H 9.234547 10.320503 9.314748 6.949502 4.950452 25 H 7.391790 8.408317 6.969806 4.671386 3.802436 26 H 7.081530 8.165877 7.206175 4.908201 2.821008 27 H 5.169975 6.185674 4.613875 2.175311 2.110470 28 H 4.825635 5.890642 5.560217 3.833545 1.090805 29 H 3.399772 4.298823 4.955118 4.303540 2.661640 30 H 2.157043 2.490651 4.301800 4.961969 4.624366 11 12 13 14 15 11 C 0.000000 12 C 1.467873 0.000000 13 C 2.483271 1.348033 0.000000 14 C 3.874910 2.525365 1.467179 0.000000 15 C 4.534368 3.067619 2.532938 1.408726 0.000000 16 C 5.919987 4.455155 3.800530 2.436057 1.391263 17 C 6.661602 5.246038 4.290686 2.824419 2.421764 18 C 6.243256 4.956265 3.766273 2.441523 2.789129 19 C 4.943849 3.752611 2.473539 1.407090 2.411080 20 H 4.952299 4.006565 2.661045 2.155581 3.397636 21 H 7.092302 5.885344 4.624190 3.420967 3.876019 22 H 7.740657 6.316555 5.377209 3.911002 3.405882 23 H 6.583363 5.124848 4.676965 3.416108 2.146933 24 H 4.212895 2.796259 2.772996 2.165328 1.086184 25 H 2.684392 2.092201 1.090785 2.163703 3.460092 26 H 2.181741 1.090440 2.110612 2.787601 2.794867 27 H 1.090517 2.181582 2.819906 4.266813 5.111117 28 H 2.092443 2.685272 3.802727 4.891487 5.192029 29 H 4.005757 4.951949 5.980710 7.121298 7.476323 30 H 5.883885 7.091257 8.075109 9.340411 9.828582 16 17 18 19 20 16 C 0.000000 17 C 1.398497 0.000000 18 C 2.412135 1.395237 0.000000 19 C 2.780355 2.416222 1.393666 0.000000 20 H 3.868099 3.399762 2.151116 1.087746 0.000000 21 H 3.400626 2.157021 1.086914 2.150971 2.471684 22 H 2.160431 1.086586 2.158545 3.402851 4.298857 23 H 1.087003 2.157762 3.398765 3.867338 4.955083 24 H 2.142415 3.399475 3.875165 3.401748 4.303679 25 H 4.598887 4.824753 4.005967 2.613827 2.334487 26 H 4.146047 5.172710 5.174234 4.165314 4.651869 27 H 6.470616 7.080038 6.509520 5.155197 4.982487 28 H 6.491856 7.396670 7.200677 6.050651 6.219590 29 H 8.734118 9.594884 9.335346 8.166962 8.197373 30 H 11.121035 11.923555 11.541319 10.298318 10.169518 21 22 23 24 25 21 H 0.000000 22 H 2.490620 0.000000 23 H 4.301774 2.488801 0.000000 24 H 4.962066 4.293598 2.457453 0.000000 25 H 4.668209 5.889703 5.560853 3.835684 0.000000 26 H 6.192205 6.188616 4.613879 2.170629 3.064123 27 H 7.268904 8.164307 7.210345 4.915890 2.656835 28 H 8.106019 8.413874 6.961540 4.652934 4.243558 29 H 10.171773 10.592869 9.175006 6.942369 6.204345 30 H 12.311259 12.943898 11.605921 9.322561 8.090896 26 27 28 29 30 26 H 0.000000 27 H 3.059332 0.000000 28 H 2.659375 3.064169 0.000000 29 H 4.991310 4.648504 2.337932 0.000000 30 H 7.275561 6.187926 4.670459 2.471499 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3340791 0.1457794 0.1419662 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6385760433 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003133 0.003011 -0.000139 Rot= 1.000000 -0.000157 -0.000001 -0.000013 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106848497 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005199 0.000015762 0.000021218 2 6 -0.000007866 0.000000563 -0.000051147 3 6 -0.000095605 0.000011880 0.000155698 4 6 0.000024850 -0.000016474 -0.000019244 5 6 0.000014015 0.000016434 0.000007306 6 6 -0.000007752 -0.000005903 0.000004959 7 1 -0.000001623 -0.000006007 0.000008104 8 1 -0.000001501 0.000007103 0.000000159 9 1 -0.000037641 0.000001112 -0.000010893 10 6 0.006898010 0.003350176 -0.000693129 11 6 -0.005930394 -0.006360514 0.002332686 12 6 -0.005573696 0.006461580 -0.002855387 13 6 0.006748712 -0.003468646 0.001324888 14 6 -0.000100854 -0.000013674 -0.000174790 15 6 0.000011839 0.000005092 0.000022795 16 6 0.000005443 -0.000018095 -0.000003043 17 6 0.000007011 0.000019700 -0.000001807 18 6 0.000012280 -0.000017382 -0.000021381 19 6 -0.000002084 -0.000000001 0.000045448 20 1 -0.000001235 0.000008984 -0.000000497 21 1 0.000011320 0.000014137 -0.000012114 22 1 -0.000000408 0.000004377 -0.000008431 23 1 -0.000006343 -0.000003367 -0.000001767 24 1 -0.000031448 0.000006028 0.000011879 25 1 -0.000066316 0.000066399 -0.000047370 26 1 -0.000897257 0.000173280 0.000009078 27 1 -0.000896115 -0.000148500 -0.000102941 28 1 -0.000078026 -0.000072839 0.000046862 29 1 -0.000010922 -0.000014296 0.000001425 30 1 0.000008406 -0.000016910 0.000011435 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898010 RMS 0.001771506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007755922 RMS 0.000920571 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00134 0.00156 0.01013 0.01786 0.01891 Eigenvalues --- 0.02006 0.02042 0.02054 0.02063 0.02106 Eigenvalues --- 0.02130 0.02137 0.02147 0.02165 0.02185 Eigenvalues --- 0.02218 0.02313 0.02338 0.02377 0.02484 Eigenvalues --- 0.02571 0.02607 0.02709 0.02810 0.02851 Eigenvalues --- 0.02877 0.12462 0.12785 0.13445 0.13559 Eigenvalues --- 0.14482 0.15096 0.15284 0.15545 0.15746 Eigenvalues --- 0.15940 0.15973 0.16003 0.16006 0.16088 Eigenvalues --- 0.16538 0.17896 0.20602 0.21630 0.21871 Eigenvalues --- 0.21937 0.22207 0.22319 0.22738 0.23388 Eigenvalues --- 0.24985 0.25751 0.33371 0.34376 0.34655 Eigenvalues --- 0.34859 0.35038 0.35062 0.35085 0.35151 Eigenvalues --- 0.35160 0.35171 0.35191 0.35205 0.35224 Eigenvalues --- 0.35269 0.35398 0.35496 0.36915 0.37991 Eigenvalues --- 0.39346 0.41651 0.42060 0.42352 0.42533 Eigenvalues --- 0.44651 0.45421 0.45759 0.46895 0.47034 Eigenvalues --- 0.47707 0.56733 0.601891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41655440D-04 EMin= 1.33981213D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03492165 RMS(Int)= 0.00027066 Iteration 2 RMS(Cart)= 0.00058584 RMS(Int)= 0.00004666 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004666 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000165 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00004 0.00000 -0.00018 -0.00018 2.63344 R2 2.63666 -0.00001 0.00000 0.00002 0.00002 2.63667 R3 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65900 0.00001 0.00000 0.00029 0.00029 2.65929 R5 2.05552 -0.00001 0.00000 -0.00001 -0.00001 2.05552 R6 2.66196 0.00001 0.00000 0.00029 0.00029 2.66225 R7 2.77257 -0.00012 0.00000 -0.00123 -0.00123 2.77133 R8 2.62919 -0.00002 0.00000 -0.00014 -0.00014 2.62904 R9 2.05263 -0.00003 0.00000 -0.00007 -0.00007 2.05257 R10 2.64273 -0.00002 0.00000 0.00005 0.00005 2.64278 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R12 2.05334 -0.00001 0.00000 -0.00003 -0.00003 2.05331 R13 2.54741 0.00007 0.00000 0.00146 0.00146 2.54887 R14 2.06132 -0.00003 0.00000 -0.00002 -0.00002 2.06130 R15 2.77388 -0.00094 0.00000 -0.00598 -0.00598 2.76790 R16 2.06078 -0.00009 0.00000 -0.00015 -0.00015 2.06062 R17 2.54741 0.00007 0.00000 0.00133 0.00133 2.54875 R18 2.06063 -0.00009 0.00000 -0.00005 -0.00005 2.06058 R19 2.77257 -0.00013 0.00000 -0.00126 -0.00126 2.77131 R20 2.06128 -0.00002 0.00000 0.00002 0.00002 2.06131 R21 2.66211 0.00001 0.00000 0.00025 0.00025 2.66235 R22 2.65902 0.00000 0.00000 0.00034 0.00034 2.65935 R23 2.62911 -0.00002 0.00000 -0.00008 -0.00008 2.62902 R24 2.05259 -0.00002 0.00000 -0.00002 -0.00002 2.05257 R25 2.64278 -0.00003 0.00000 0.00002 0.00002 2.64279 R26 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R27 2.63662 0.00000 0.00000 0.00001 0.00001 2.63662 R28 2.05335 -0.00001 0.00000 -0.00003 -0.00003 2.05332 R29 2.63365 -0.00003 0.00000 -0.00012 -0.00012 2.63353 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R31 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 A1 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A2 2.08981 0.00000 0.00000 -0.00008 -0.00008 2.08974 A3 2.09751 0.00000 0.00000 0.00008 0.00008 2.09758 A4 2.11737 0.00001 0.00000 0.00009 0.00009 2.11746 A5 2.08892 0.00000 0.00000 0.00001 0.00001 2.08893 A6 2.07689 -0.00001 0.00000 -0.00010 -0.00010 2.07679 A7 2.05603 -0.00001 0.00000 -0.00017 -0.00017 2.05586 A8 2.07291 0.00000 0.00000 -0.00034 -0.00034 2.07257 A9 2.15425 0.00002 0.00000 0.00050 0.00050 2.15475 A10 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A11 2.09191 0.00000 0.00000 0.00011 0.00011 2.09202 A12 2.08070 0.00000 0.00000 -0.00010 -0.00010 2.08060 A13 2.10264 0.00000 0.00000 0.00008 0.00008 2.10272 A14 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A15 2.09385 -0.00001 0.00000 -0.00008 -0.00008 2.09377 A16 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10048 0.00000 0.00000 0.00013 0.00013 2.10061 A18 2.09877 0.00000 0.00000 -0.00013 -0.00013 2.09864 A19 2.22437 0.00010 0.00000 0.00064 0.00064 2.22501 A20 2.00293 0.00000 0.00000 -0.00010 -0.00010 2.00283 A21 2.05588 -0.00009 0.00000 -0.00055 -0.00055 2.05533 A22 2.15919 -0.00009 0.00000 -0.00201 -0.00223 2.15696 A23 2.08563 0.00040 0.00000 -0.00351 -0.00373 2.08190 A24 2.02875 0.00013 0.00000 0.00050 0.00028 2.02903 A25 2.15867 -0.00005 0.00000 -0.00091 -0.00115 2.15752 A26 2.02909 0.00010 0.00000 -0.00049 -0.00073 2.02835 A27 2.08596 0.00038 0.00000 -0.00376 -0.00399 2.08197 A28 2.22518 0.00007 0.00000 0.00009 0.00009 2.22527 A29 2.05551 -0.00008 0.00000 -0.00028 -0.00028 2.05523 A30 2.00248 0.00000 0.00000 0.00019 0.00019 2.00267 A31 2.15464 0.00001 0.00000 0.00019 0.00019 2.15484 A32 2.07256 0.00001 0.00000 0.00005 0.00005 2.07261 A33 2.05598 -0.00002 0.00000 -0.00025 -0.00025 2.05573 A34 2.11048 0.00001 0.00000 0.00001 0.00001 2.11049 A35 2.09221 0.00000 0.00000 0.00006 0.00006 2.09227 A36 2.08046 -0.00001 0.00000 -0.00008 -0.00008 2.08038 A37 2.10268 0.00000 0.00000 0.00016 0.00016 2.10284 A38 2.08671 0.00000 0.00000 -0.00002 -0.00002 2.08670 A39 2.09379 0.00000 0.00000 -0.00014 -0.00014 2.09364 A40 2.08398 0.00000 0.00000 -0.00009 -0.00009 2.08389 A41 2.09874 0.00000 0.00000 -0.00003 -0.00003 2.09871 A42 2.10047 0.00001 0.00000 0.00011 0.00011 2.10058 A43 2.09577 0.00001 0.00000 0.00003 0.00003 2.09580 A44 2.09751 0.00000 0.00000 0.00002 0.00002 2.09753 A45 2.08990 -0.00001 0.00000 -0.00005 -0.00005 2.08985 A46 2.11746 0.00000 0.00000 0.00014 0.00014 2.11760 A47 2.07671 0.00000 0.00000 -0.00012 -0.00012 2.07659 A48 2.08901 0.00000 0.00000 -0.00002 -0.00002 2.08899 D1 -0.00358 0.00000 0.00000 0.00006 0.00006 -0.00352 D2 -3.14116 0.00000 0.00000 0.00021 0.00021 -3.14095 D3 3.13962 0.00000 0.00000 -0.00002 -0.00002 3.13959 D4 0.00204 0.00000 0.00000 0.00012 0.00012 0.00216 D5 -0.00196 0.00000 0.00000 0.00012 0.00012 -0.00184 D6 -3.13919 0.00000 0.00000 -0.00020 -0.00020 -3.13939 D7 3.13801 0.00000 0.00000 0.00021 0.00021 3.13822 D8 0.00079 0.00000 0.00000 -0.00012 -0.00012 0.00068 D9 0.00817 -0.00001 0.00000 -0.00032 -0.00032 0.00784 D10 -3.13113 -0.00001 0.00000 0.00042 0.00042 -3.13071 D11 -3.13741 -0.00001 0.00000 -0.00047 -0.00047 -3.13788 D12 0.00648 -0.00001 0.00000 0.00027 0.00027 0.00675 D13 -0.00742 0.00001 0.00000 0.00041 0.00041 -0.00701 D14 3.12288 0.00002 0.00000 0.00115 0.00115 3.12403 D15 3.13176 0.00001 0.00000 -0.00037 -0.00037 3.13138 D16 -0.02113 0.00002 0.00000 0.00037 0.00037 -0.02075 D17 3.02637 -0.00003 0.00000 0.00574 0.00574 3.03212 D18 -0.11902 0.00006 0.00000 0.00524 0.00524 -0.11378 D19 -0.11278 -0.00004 0.00000 0.00653 0.00653 -0.10625 D20 3.02501 0.00006 0.00000 0.00603 0.00603 3.03104 D21 0.00212 0.00000 0.00000 -0.00024 -0.00024 0.00189 D22 3.13915 0.00000 0.00000 0.00004 0.00004 3.13920 D23 -3.12825 -0.00001 0.00000 -0.00098 -0.00098 -3.12923 D24 0.00878 -0.00001 0.00000 -0.00070 -0.00070 0.00808 D25 0.00268 0.00000 0.00000 -0.00003 -0.00003 0.00265 D26 3.13991 0.00000 0.00000 0.00029 0.00029 3.14020 D27 -3.13433 0.00000 0.00000 -0.00032 -0.00032 -3.13464 D28 0.00290 0.00000 0.00000 0.00001 0.00001 0.00291 D29 -3.05817 -0.00169 0.00000 0.02336 0.02332 -3.03485 D30 -0.07095 0.00180 0.00000 -0.01663 -0.01660 -0.08755 D31 0.08732 -0.00178 0.00000 0.02387 0.02384 0.11116 D32 3.07454 0.00171 0.00000 -0.01612 -0.01608 3.05846 D33 2.19911 0.00776 0.00000 0.00000 0.00000 2.19911 D34 -0.79396 0.00435 0.00000 0.04058 0.04059 -0.75337 D35 -0.79271 0.00435 0.00000 0.03911 0.03913 -0.75359 D36 2.49740 0.00094 0.00000 0.07970 0.07972 2.57712 D37 -3.05886 -0.00168 0.00000 0.02437 0.02434 -3.03453 D38 0.08943 -0.00178 0.00000 0.02411 0.02408 0.11351 D39 -0.07037 0.00181 0.00000 -0.01719 -0.01716 -0.08753 D40 3.07792 0.00171 0.00000 -0.01745 -0.01742 3.06051 D41 -0.08739 -0.00004 0.00000 -0.00311 -0.00311 -0.09050 D42 3.05164 -0.00004 0.00000 -0.00326 -0.00326 3.04837 D43 3.04768 0.00006 0.00000 -0.00286 -0.00286 3.04482 D44 -0.09648 0.00006 0.00000 -0.00301 -0.00301 -0.09950 D45 3.13362 0.00001 0.00000 0.00012 0.00012 3.13374 D46 -0.01769 0.00002 0.00000 -0.00054 -0.00054 -0.01823 D47 -0.00543 0.00000 0.00000 0.00027 0.00027 -0.00516 D48 3.12645 0.00001 0.00000 -0.00039 -0.00039 3.12606 D49 -3.13317 -0.00001 0.00000 0.00015 0.00015 -3.13302 D50 0.00550 -0.00001 0.00000 0.00054 0.00054 0.00604 D51 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D52 -3.13851 0.00000 0.00000 0.00040 0.00040 -3.13812 D53 0.00147 0.00000 0.00000 -0.00027 -0.00027 0.00120 D54 3.13931 0.00000 0.00000 -0.00044 -0.00044 3.13887 D55 -3.13047 -0.00001 0.00000 0.00038 0.00038 -3.13009 D56 0.00737 -0.00001 0.00000 0.00021 0.00021 0.00758 D57 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00209 D58 3.14026 0.00000 0.00000 -0.00004 -0.00004 3.14023 D59 -3.13572 0.00000 0.00000 0.00016 0.00016 -3.13556 D60 0.00244 0.00000 0.00000 0.00013 0.00013 0.00257 D61 -0.00155 0.00000 0.00000 0.00028 0.00028 -0.00127 D62 3.13875 0.00000 0.00000 -0.00030 -0.00030 3.13844 D63 -3.13971 0.00000 0.00000 0.00031 0.00031 -3.13940 D64 0.00059 0.00000 0.00000 -0.00027 -0.00027 0.00032 D65 -0.00259 0.00000 0.00000 -0.00028 -0.00028 -0.00287 D66 -3.14124 0.00000 0.00000 -0.00068 -0.00068 3.14127 D67 3.14029 0.00000 0.00000 0.00030 0.00030 3.14059 D68 0.00164 0.00000 0.00000 -0.00009 -0.00009 0.00155 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.131505 0.001800 NO RMS Displacement 0.035116 0.001200 NO Predicted change in Energy=-7.215684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587450 1.060144 -0.157481 2 6 0 0.717328 1.287355 1.211281 3 6 0 1.353336 0.353948 2.050664 4 6 0 1.865568 -0.818186 1.460373 5 6 0 1.737185 -1.045394 0.093839 6 6 0 1.096250 -0.109147 -0.723740 7 1 0 0.999242 -0.289867 -1.790773 8 1 0 2.142701 -1.956456 -0.338690 9 1 0 2.377359 -1.553728 2.074227 10 6 0 1.446538 0.644033 3.485189 11 6 0 1.907772 -0.167866 4.458508 12 6 0 1.843992 0.159632 5.884711 13 6 0 1.286265 -0.645901 6.811617 14 6 0 1.064882 -0.353497 8.231530 15 6 0 1.517888 0.821922 8.862443 16 6 0 1.270092 1.049759 10.212324 17 6 0 0.564657 0.111416 10.972385 18 6 0 0.111667 -1.060394 10.365463 19 6 0 0.361170 -1.288270 9.013445 20 1 0 0.005362 -2.204139 8.546808 21 1 0 -0.435298 -1.799616 10.944863 22 1 0 0.374382 0.292700 12.026694 23 1 0 1.632063 1.963198 10.677251 24 1 0 2.077175 1.559768 8.294502 25 1 0 0.959211 -1.636558 6.493067 26 1 0 2.109946 1.181553 6.156646 27 1 0 2.186075 -1.192699 4.210894 28 1 0 1.100908 1.637590 3.773658 29 1 0 0.317747 2.200862 1.646026 30 1 0 0.089765 1.797838 -0.781527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393557 0.000000 3 C 2.441557 1.407238 0.000000 4 C 2.789115 2.411183 1.408802 0.000000 5 C 2.412124 2.780377 2.436116 1.391230 0.000000 6 C 1.395267 2.416217 2.824513 2.421764 1.398496 7 H 2.158644 3.402856 3.911076 3.405817 2.160357 8 H 3.398753 3.867351 3.416150 2.146879 1.086996 9 H 3.875129 3.401783 2.165272 1.086172 2.142467 10 C 3.765664 2.473109 1.466526 2.532499 3.799986 11 C 4.955664 3.752240 2.525351 3.068144 4.455276 12 C 6.236818 4.937821 3.870196 4.531154 5.915884 13 C 7.208831 5.951885 4.865271 5.385265 6.744735 14 C 8.520670 7.217831 6.227904 6.834149 8.194676 15 C 9.070915 7.706998 6.829818 7.589564 8.967908 16 C 10.392255 9.021130 8.191690 8.968861 10.343674 17 C 11.170251 9.832868 8.959796 9.645460 11.002536 18 C 10.745018 9.469837 8.525139 9.079398 10.399461 19 C 9.469537 8.224018 7.222298 7.715769 9.028387 20 H 9.314452 8.155207 7.110607 7.456460 8.706009 21 H 11.510268 10.276213 9.324367 9.808809 11.092035 22 H 12.210180 10.866468 10.024135 10.728692 12.084732 23 H 10.922369 9.534050 8.779828 9.630237 11.003240 24 H 8.596797 7.217716 6.400270 7.239113 8.611233 25 H 7.186111 6.041940 4.883891 5.178728 6.473394 26 H 6.496225 5.138796 4.256346 5.110152 6.469612 27 H 5.168520 4.159996 2.784271 2.794342 4.144073 28 H 4.006362 2.614493 2.163369 3.459310 4.598295 29 H 2.150956 1.087733 2.155752 3.397774 3.868108 30 H 1.086884 2.150747 3.420927 3.875974 3.400622 6 7 8 9 10 6 C 0.000000 7 H 1.086567 0.000000 8 H 2.157748 2.488687 0.000000 9 H 3.399512 4.293574 2.457524 0.000000 10 C 4.290113 5.376618 4.676456 2.772615 0.000000 11 C 5.245733 6.316155 5.125169 2.797485 1.348801 12 C 6.656049 7.734901 6.580105 4.211872 2.479983 13 C 7.556839 8.614537 7.319694 4.945452 3.571377 14 C 8.958658 10.022719 8.785206 6.409019 4.865026 15 C 9.640518 10.723622 9.631752 7.243085 5.380669 16 C 10.998673 12.080658 11.005575 8.615847 6.741668 17 C 11.710277 12.776857 11.606324 9.232324 7.557744 18 C 11.173393 12.212926 10.931923 8.609375 7.212844 19 C 9.835825 10.868996 9.543729 7.231061 5.955958 20 H 9.566719 10.560200 9.142300 6.924140 5.984067 21 H 11.889475 12.904792 11.575372 9.309118 8.072140 22 H 12.777173 13.843851 12.692060 10.318566 8.615698 23 H 11.600186 12.685755 11.703649 9.323961 7.314395 24 H 9.223676 10.309988 9.322024 6.962455 4.936169 25 H 7.377945 8.392686 6.940886 4.641568 3.806036 26 H 7.073416 8.158444 7.213707 4.921323 2.804589 27 H 5.168406 6.184147 4.613450 2.175380 2.108826 28 H 4.824697 5.889678 5.560028 3.834306 1.090793 29 H 3.399706 4.298808 4.955083 4.303754 2.660903 30 H 2.157068 2.490831 4.301788 4.961997 4.623523 11 12 13 14 15 11 C 0.000000 12 C 1.464711 0.000000 13 C 2.480304 1.348739 0.000000 14 C 3.870480 2.525445 1.466514 0.000000 15 C 4.530600 3.067876 2.532596 1.408857 0.000000 16 C 5.915712 4.455326 3.800045 2.436142 1.391219 17 C 6.656767 5.246280 4.290250 2.824652 2.421843 18 C 6.238167 4.956466 3.765808 2.441719 2.789200 19 C 4.939103 3.752887 2.473154 1.407268 2.411164 20 H 4.947704 4.006837 2.660772 2.155657 3.397706 21 H 7.086987 5.885486 4.623695 3.421107 3.876063 22 H 7.735687 6.316757 5.376759 3.911219 3.405901 23 H 6.579530 5.125057 4.676549 3.416186 2.146876 24 H 4.210495 2.796757 2.772988 2.165476 1.086175 25 H 2.682584 2.092662 1.090798 2.163253 3.459796 26 H 2.178412 1.090414 2.108797 2.784543 2.793064 27 H 1.090435 2.178872 2.805780 4.257563 5.112933 28 H 2.092778 2.681991 3.804982 4.882453 5.170583 29 H 4.006133 4.945957 5.977074 7.102945 7.444360 30 H 5.884480 7.085178 8.065935 9.317418 9.797863 16 17 18 19 20 16 C 0.000000 17 C 1.398506 0.000000 18 C 2.412084 1.395240 0.000000 19 C 2.780258 2.416190 1.393604 0.000000 20 H 3.867989 3.399710 2.151037 1.087734 0.000000 21 H 3.400574 2.157014 1.086887 2.150862 2.471535 22 H 2.160410 1.086571 2.158604 3.402839 4.298835 23 H 1.086991 2.157674 3.398665 3.867230 4.954962 24 H 2.142320 3.399484 3.875222 3.401893 4.303843 25 H 4.598459 4.824456 4.005715 2.613669 2.334487 26 H 4.143821 5.169570 5.170453 4.161676 4.648125 27 H 6.471848 7.074424 6.496106 5.138474 4.957688 28 H 6.467658 7.378242 7.190940 6.046755 6.224313 29 H 8.695601 9.560739 9.311651 8.151981 8.192827 30 H 11.082309 11.883770 11.507622 10.273228 10.150901 21 22 23 24 25 21 H 0.000000 22 H 2.490728 0.000000 23 H 4.301670 2.488639 0.000000 24 H 4.962095 4.293509 2.457310 0.000000 25 H 4.667947 5.889405 5.560429 3.835559 0.000000 26 H 6.188106 6.185443 4.612506 2.171301 3.062535 27 H 7.251639 8.159373 7.216675 4.925829 2.628787 28 H 8.099413 8.393401 6.931648 4.625710 4.258558 29 H 10.150826 10.554741 9.129455 6.907158 6.215390 30 H 12.277035 12.899495 11.563288 9.294126 8.091399 26 27 28 29 30 26 H 0.000000 27 H 3.070639 0.000000 28 H 2.627691 3.062564 0.000000 29 H 4.959502 4.646015 2.336115 0.000000 30 H 7.252530 6.185636 4.668811 2.471319 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2965264 0.1465340 0.1425733 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1149468298 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004190 0.000609 0.000218 Rot= 1.000000 -0.000008 -0.000008 0.000120 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106916796 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000912 0.000007548 0.000015347 2 6 -0.000011168 -0.000014409 -0.000027308 3 6 -0.000004768 0.000024987 0.000041424 4 6 -0.000004305 -0.000007072 0.000013643 5 6 0.000006244 0.000024534 -0.000011221 6 6 -0.000001615 -0.000026253 -0.000004365 7 1 -0.000004416 0.000008407 -0.000001890 8 1 -0.000000213 -0.000001076 0.000000085 9 1 -0.000000402 0.000005721 0.000004020 10 6 0.007591205 0.003642007 -0.000603576 11 6 -0.007654746 -0.007496916 0.001523477 12 6 -0.007399840 0.007659627 -0.002265269 13 6 0.007429273 -0.003785502 0.001302660 14 6 -0.000022318 -0.000033106 0.000000045 15 6 0.000021759 -0.000010287 0.000019799 16 6 -0.000002134 -0.000005410 0.000018416 17 6 0.000007542 0.000042110 -0.000015336 18 6 0.000029740 -0.000021514 -0.000034785 19 6 0.000032235 -0.000005352 0.000014459 20 1 -0.000013752 0.000003440 -0.000006774 21 1 -0.000008280 0.000006923 -0.000004562 22 1 -0.000003107 -0.000002114 -0.000001310 23 1 -0.000002819 0.000009006 -0.000008298 24 1 -0.000013628 0.000000537 0.000007495 25 1 -0.000007405 0.000011548 -0.000010834 26 1 0.000017231 -0.000035288 0.000062117 27 1 0.000023216 0.000012767 -0.000038946 28 1 -0.000006583 -0.000001123 0.000016764 29 1 0.000001498 -0.000007238 0.000003867 30 1 0.000000642 -0.000006504 -0.000009147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007659627 RMS 0.002049874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008856907 RMS 0.001038932 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.83D-05 DEPred=-7.22D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 9.9379D-01 3.4487D-01 Trust test= 9.47D-01 RLast= 1.15D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00156 0.01084 0.01786 0.01891 Eigenvalues --- 0.02006 0.02052 0.02054 0.02063 0.02106 Eigenvalues --- 0.02131 0.02137 0.02147 0.02165 0.02186 Eigenvalues --- 0.02219 0.02314 0.02337 0.02375 0.02484 Eigenvalues --- 0.02573 0.02614 0.02709 0.02810 0.02849 Eigenvalues --- 0.02884 0.12450 0.12774 0.13435 0.13556 Eigenvalues --- 0.14474 0.15085 0.15267 0.15540 0.15746 Eigenvalues --- 0.15942 0.15973 0.16003 0.16006 0.16088 Eigenvalues --- 0.16554 0.17906 0.20601 0.21630 0.21870 Eigenvalues --- 0.21937 0.22207 0.22321 0.22735 0.23387 Eigenvalues --- 0.24985 0.25748 0.33362 0.34363 0.34647 Eigenvalues --- 0.34859 0.35038 0.35061 0.35084 0.35151 Eigenvalues --- 0.35159 0.35170 0.35188 0.35205 0.35224 Eigenvalues --- 0.35266 0.35397 0.35493 0.36860 0.37986 Eigenvalues --- 0.39344 0.41651 0.42058 0.42352 0.42533 Eigenvalues --- 0.44650 0.45421 0.45759 0.46895 0.47036 Eigenvalues --- 0.47707 0.56732 0.601971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.92298455D-07 EMin= 1.34027511D-03 Quartic linear search produced a step of -0.04806. Iteration 1 RMS(Cart)= 0.00513656 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 0.00000 0.00001 -0.00002 -0.00001 2.63343 R2 2.63667 0.00000 0.00000 0.00002 0.00002 2.63669 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65929 0.00001 -0.00001 0.00002 0.00001 2.65930 R5 2.05552 0.00000 0.00000 -0.00001 -0.00001 2.05551 R6 2.66225 -0.00001 -0.00001 -0.00002 -0.00003 2.66222 R7 2.77133 -0.00003 0.00006 -0.00011 -0.00005 2.77128 R8 2.62904 0.00001 0.00001 0.00005 0.00005 2.62910 R9 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R10 2.64278 -0.00001 0.00000 -0.00005 -0.00005 2.64272 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.54887 0.00002 -0.00007 0.00008 0.00001 2.54887 R14 2.06130 0.00001 0.00000 0.00002 0.00002 2.06132 R15 2.76790 -0.00005 0.00029 -0.00040 -0.00011 2.76779 R16 2.06062 0.00000 0.00001 0.00001 0.00002 2.06064 R17 2.54875 0.00007 -0.00006 0.00017 0.00010 2.54885 R18 2.06058 -0.00001 0.00000 -0.00003 -0.00003 2.06055 R19 2.77131 -0.00002 0.00006 -0.00010 -0.00004 2.77127 R20 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R21 2.66235 0.00001 -0.00001 0.00001 0.00000 2.66235 R22 2.65935 -0.00003 -0.00002 -0.00005 -0.00007 2.65928 R23 2.62902 -0.00002 0.00000 -0.00001 -0.00001 2.62901 R24 2.05257 -0.00001 0.00000 -0.00003 -0.00003 2.05255 R25 2.64279 -0.00003 0.00000 -0.00007 -0.00007 2.64272 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63662 0.00002 0.00000 0.00007 0.00007 2.63669 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63353 -0.00003 0.00001 -0.00007 -0.00007 2.63346 R30 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05552 0.00001 0.00000 0.00001 0.00001 2.05553 A1 2.09587 0.00000 0.00000 0.00001 0.00001 2.09588 A2 2.08974 0.00001 0.00000 0.00006 0.00007 2.08980 A3 2.09758 -0.00001 0.00000 -0.00008 -0.00008 2.09750 A4 2.11746 0.00001 0.00000 0.00001 0.00001 2.11747 A5 2.08893 0.00000 0.00000 0.00005 0.00005 2.08898 A6 2.07679 -0.00001 0.00000 -0.00007 -0.00006 2.07673 A7 2.05586 -0.00001 0.00001 -0.00003 -0.00002 2.05584 A8 2.07257 0.00003 0.00002 0.00018 0.00020 2.07277 A9 2.15475 -0.00002 -0.00002 -0.00016 -0.00018 2.15457 A10 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A11 2.09202 -0.00001 -0.00001 -0.00007 -0.00008 2.09195 A12 2.08060 0.00001 0.00000 0.00007 0.00007 2.08068 A13 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A14 2.08668 0.00000 0.00000 -0.00001 -0.00001 2.08667 A15 2.09377 0.00000 0.00000 -0.00001 0.00000 2.09377 A16 2.08392 -0.00001 0.00000 -0.00003 -0.00003 2.08390 A17 2.10061 -0.00001 -0.00001 -0.00005 -0.00006 2.10055 A18 2.09864 0.00001 0.00001 0.00008 0.00008 2.09873 A19 2.22501 0.00000 -0.00003 -0.00014 -0.00017 2.22484 A20 2.00283 0.00001 0.00000 0.00021 0.00021 2.00304 A21 2.05533 -0.00002 0.00003 -0.00006 -0.00004 2.05530 A22 2.15696 0.00028 0.00011 0.00038 0.00049 2.15745 A23 2.08190 0.00064 0.00018 -0.00068 -0.00049 2.08141 A24 2.02903 -0.00020 -0.00001 0.00027 0.00026 2.02929 A25 2.15752 0.00021 0.00006 0.00001 0.00008 2.15760 A26 2.02835 -0.00014 0.00004 0.00067 0.00072 2.02907 A27 2.08197 0.00064 0.00019 -0.00061 -0.00041 2.08157 A28 2.22527 0.00002 0.00000 0.00004 0.00003 2.22530 A29 2.05523 -0.00002 0.00001 -0.00011 -0.00009 2.05514 A30 2.00267 0.00000 -0.00001 0.00007 0.00006 2.00273 A31 2.15484 0.00000 -0.00001 -0.00007 -0.00008 2.15475 A32 2.07261 0.00000 0.00000 0.00003 0.00003 2.07264 A33 2.05573 0.00000 0.00001 0.00004 0.00006 2.05579 A34 2.11049 0.00001 0.00000 0.00005 0.00005 2.11054 A35 2.09227 0.00000 0.00000 -0.00004 -0.00004 2.09223 A36 2.08038 -0.00001 0.00000 -0.00001 -0.00001 2.08037 A37 2.10284 -0.00002 -0.00001 -0.00009 -0.00010 2.10274 A38 2.08670 0.00000 0.00000 -0.00002 -0.00002 2.08668 A39 2.09364 0.00002 0.00001 0.00011 0.00012 2.09376 A40 2.08389 0.00000 0.00000 0.00003 0.00003 2.08392 A41 2.09871 0.00000 0.00000 0.00003 0.00003 2.09874 A42 2.10058 -0.00001 -0.00001 -0.00006 -0.00006 2.10052 A43 2.09580 0.00001 0.00000 0.00006 0.00006 2.09586 A44 2.09753 -0.00001 0.00000 -0.00005 -0.00005 2.09748 A45 2.08985 -0.00001 0.00000 -0.00001 -0.00001 2.08984 A46 2.11760 -0.00001 -0.00001 -0.00009 -0.00010 2.11750 A47 2.07659 0.00001 0.00001 0.00004 0.00004 2.07664 A48 2.08899 0.00001 0.00000 0.00005 0.00005 2.08905 D1 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D2 -3.14095 0.00000 -0.00001 -0.00003 -0.00004 -3.14099 D3 3.13959 0.00000 0.00000 0.00005 0.00005 3.13964 D4 0.00216 0.00000 -0.00001 0.00002 0.00001 0.00217 D5 -0.00184 0.00000 -0.00001 -0.00017 -0.00018 -0.00202 D6 -3.13939 0.00000 0.00001 0.00009 0.00010 -3.13929 D7 3.13822 0.00000 -0.00001 -0.00021 -0.00022 3.13800 D8 0.00068 0.00000 0.00001 0.00004 0.00005 0.00073 D9 0.00784 0.00000 0.00002 0.00009 0.00011 0.00795 D10 -3.13071 0.00000 -0.00002 -0.00011 -0.00013 -3.13083 D11 -3.13788 0.00000 0.00002 0.00012 0.00015 -3.13774 D12 0.00675 0.00000 -0.00001 -0.00008 -0.00009 0.00667 D13 -0.00701 0.00000 -0.00002 -0.00002 -0.00004 -0.00706 D14 3.12403 0.00000 -0.00006 -0.00046 -0.00052 3.12352 D15 3.13138 0.00001 0.00002 0.00018 0.00020 3.13159 D16 -0.02075 0.00000 -0.00002 -0.00025 -0.00027 -0.02103 D17 3.03212 -0.00001 -0.00028 -0.00351 -0.00379 3.02833 D18 -0.11378 0.00000 -0.00025 -0.00297 -0.00322 -0.11700 D19 -0.10625 -0.00001 -0.00031 -0.00372 -0.00404 -0.11029 D20 3.03104 0.00000 -0.00029 -0.00318 -0.00347 3.02756 D21 0.00189 0.00000 0.00001 -0.00014 -0.00013 0.00176 D22 3.13920 0.00000 0.00000 -0.00012 -0.00012 3.13908 D23 -3.12923 0.00000 0.00005 0.00029 0.00034 -3.12888 D24 0.00808 0.00000 0.00003 0.00032 0.00035 0.00843 D25 0.00265 0.00000 0.00000 0.00024 0.00024 0.00289 D26 3.14020 0.00000 -0.00001 -0.00002 -0.00003 3.14017 D27 -3.13464 0.00000 0.00002 0.00021 0.00023 -3.13441 D28 0.00291 0.00000 0.00000 -0.00004 -0.00004 0.00287 D29 -3.03485 -0.00222 -0.00112 -0.00001 -0.00113 -3.03598 D30 -0.08755 0.00221 0.00080 -0.00025 0.00055 -0.08700 D31 0.11116 -0.00223 -0.00115 -0.00057 -0.00172 0.10945 D32 3.05846 0.00221 0.00077 -0.00081 -0.00003 3.05843 D33 2.19911 0.00886 0.00000 0.00000 0.00000 2.19911 D34 -0.75337 0.00445 -0.00195 -0.00042 -0.00237 -0.75574 D35 -0.75359 0.00446 -0.00188 0.00033 -0.00155 -0.75514 D36 2.57712 0.00006 -0.00383 -0.00009 -0.00393 2.57319 D37 -3.03453 -0.00224 -0.00117 -0.00081 -0.00198 -3.03651 D38 0.11351 -0.00224 -0.00116 -0.00124 -0.00239 0.11111 D39 -0.08753 0.00221 0.00082 -0.00024 0.00058 -0.08695 D40 3.06051 0.00221 0.00084 -0.00067 0.00016 3.06067 D41 -0.09050 0.00000 0.00015 -0.00282 -0.00267 -0.09317 D42 3.04837 0.00000 0.00016 -0.00272 -0.00257 3.04581 D43 3.04482 0.00000 0.00014 -0.00241 -0.00227 3.04255 D44 -0.09950 0.00000 0.00014 -0.00231 -0.00216 -0.10166 D45 3.13374 -0.00001 -0.00001 -0.00044 -0.00044 3.13329 D46 -0.01823 0.00000 0.00003 -0.00013 -0.00010 -0.01833 D47 -0.00516 -0.00001 -0.00001 -0.00053 -0.00055 -0.00571 D48 3.12606 0.00000 0.00002 -0.00023 -0.00021 3.12586 D49 -3.13302 0.00001 -0.00001 0.00038 0.00037 -3.13265 D50 0.00604 -0.00001 -0.00003 -0.00033 -0.00036 0.00569 D51 0.00601 0.00001 0.00000 0.00047 0.00047 0.00648 D52 -3.13812 -0.00001 -0.00002 -0.00024 -0.00026 -3.13837 D53 0.00120 0.00000 0.00001 0.00018 0.00019 0.00139 D54 3.13887 0.00001 0.00002 0.00036 0.00038 3.13926 D55 -3.13009 -0.00001 -0.00002 -0.00013 -0.00015 -3.13024 D56 0.00758 0.00000 -0.00001 0.00006 0.00005 0.00763 D57 0.00209 0.00000 0.00000 0.00026 0.00026 0.00235 D58 3.14023 0.00001 0.00000 0.00016 0.00017 3.14039 D59 -3.13556 0.00000 -0.00001 0.00007 0.00006 -3.13550 D60 0.00257 0.00000 -0.00001 -0.00002 -0.00003 0.00254 D61 -0.00127 -0.00001 -0.00001 -0.00032 -0.00033 -0.00160 D62 3.13844 0.00001 0.00001 0.00023 0.00025 3.13869 D63 -3.13940 -0.00001 -0.00001 -0.00023 -0.00024 -3.13964 D64 0.00032 0.00001 0.00001 0.00032 0.00034 0.00065 D65 -0.00287 0.00000 0.00001 -0.00005 -0.00004 -0.00291 D66 3.14127 0.00002 0.00003 0.00066 0.00070 -3.14122 D67 3.14059 -0.00001 -0.00001 -0.00060 -0.00061 3.13998 D68 0.00155 0.00000 0.00000 0.00012 0.00012 0.00167 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.019407 0.001800 NO RMS Displacement 0.005137 0.001200 NO Predicted change in Energy=-4.298086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584369 1.057133 -0.158328 2 6 0 0.712746 1.284927 1.210470 3 6 0 1.352428 0.354280 2.050132 4 6 0 1.870017 -0.815577 1.460041 5 6 0 1.743193 -1.043325 0.093422 6 6 0 1.098392 -0.109980 -0.724387 7 1 0 1.002611 -0.291026 -1.791478 8 1 0 2.152971 -1.952550 -0.338957 9 1 0 2.385136 -1.548627 2.074087 10 6 0 1.444109 0.644622 3.484676 11 6 0 1.904839 -0.167076 4.458407 12 6 0 1.841185 0.160344 5.884571 13 6 0 1.283144 -0.644990 6.811540 14 6 0 1.063982 -0.353392 8.231943 15 6 0 1.522556 0.819302 8.863901 16 6 0 1.276292 1.046946 10.214090 17 6 0 0.567053 0.110932 10.973408 18 6 0 0.108982 -1.058450 10.365537 19 6 0 0.356874 -1.286082 9.013218 20 1 0 -0.003460 -2.199735 8.545700 21 1 0 -0.441188 -1.795717 10.944387 22 1 0 0.377785 0.291999 12.027936 23 1 0 1.642300 1.958440 10.679677 24 1 0 2.084727 1.555286 8.296418 25 1 0 0.953630 -1.634642 6.492407 26 1 0 2.109615 1.181316 6.157568 27 1 0 2.184188 -1.191544 4.210422 28 1 0 1.097253 1.637819 3.772957 29 1 0 0.309135 2.196715 1.645084 30 1 0 0.083815 1.792651 -0.782648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393549 0.000000 3 C 2.441559 1.407241 0.000000 4 C 2.789095 2.411157 1.408784 0.000000 5 C 2.412090 2.780355 2.436126 1.391258 0.000000 6 C 1.395276 2.416229 2.824541 2.421776 1.398469 7 H 2.158619 3.402843 3.911107 3.405866 2.160386 8 H 3.398725 3.867329 3.416150 2.146896 1.086996 9 H 3.875103 3.401728 2.165206 1.086169 2.142534 10 C 3.765740 2.473235 1.466499 2.532336 3.799897 11 C 4.955459 3.752131 2.525224 3.067893 4.455001 12 C 6.237022 4.938145 3.870325 4.530974 5.915727 13 C 7.208646 5.951632 4.865629 5.386285 6.745623 14 C 8.521517 7.218624 6.228867 6.835347 8.195905 15 C 9.073995 7.710228 6.831738 7.590172 8.968799 16 C 10.395476 9.024377 8.193643 8.969665 10.344812 17 C 11.171891 9.834351 8.961077 9.646777 11.004077 18 C 10.744926 9.469488 8.525722 9.081195 10.401309 19 C 9.468879 8.223114 7.222637 7.717607 9.030148 20 H 9.311972 8.152387 7.110121 7.458711 8.707989 21 H 11.509162 10.274778 9.324554 9.810971 11.094190 22 H 12.212008 10.868104 10.025487 10.730046 12.086358 23 H 10.926753 9.538531 8.782164 9.630614 11.004071 24 H 8.601277 7.222609 6.402716 7.239002 8.611537 25 H 7.184308 6.039930 4.883509 5.180284 6.474571 26 H 6.498641 5.141571 4.257740 5.109966 6.469711 27 H 5.167392 4.159058 2.783568 2.793680 4.143203 28 H 4.006901 2.615095 2.163495 3.459176 4.598342 29 H 2.150976 1.087726 2.155711 3.397720 3.868080 30 H 1.086884 2.150781 3.420955 3.875955 3.400558 6 7 8 9 10 6 C 0.000000 7 H 1.086570 0.000000 8 H 2.157721 2.488736 0.000000 9 H 3.399540 4.293661 2.457608 0.000000 10 C 4.290123 5.376630 4.676319 2.772298 0.000000 11 C 5.245472 6.315888 5.124860 2.797204 1.348806 12 C 6.656061 7.734899 6.579805 4.211444 2.480261 13 C 7.557154 8.614866 7.320924 4.947162 3.571699 14 C 8.959704 10.023803 8.786554 6.410400 4.865909 15 C 9.642550 10.725683 9.631884 7.242425 5.382633 16 C 11.000928 12.082993 11.006014 8.615462 6.743519 17 C 11.711940 12.778638 11.607873 9.233498 7.558781 18 C 11.174299 12.213948 10.934510 8.612160 7.213132 19 C 9.836362 10.869617 9.546378 7.234246 5.956046 20 H 9.566382 10.559952 9.145951 6.929005 5.983292 21 H 11.890009 12.905460 11.578779 9.312969 8.071982 22 H 12.778991 13.845813 12.693673 10.319713 8.616768 23 H 11.602883 12.688539 11.703288 9.322420 7.316656 24 H 9.226099 10.312395 9.320906 6.960024 4.938883 25 H 7.377511 8.392285 6.943128 4.645230 3.805530 26 H 7.074696 8.159692 7.213033 4.919687 2.806295 27 H 5.167308 6.183030 4.612695 2.175274 2.108538 28 H 4.825030 5.890020 5.559958 3.833828 1.090804 29 H 3.399730 4.298804 4.955053 4.303651 2.661063 30 H 2.157027 2.490708 4.301720 4.961970 4.623681 11 12 13 14 15 11 C 0.000000 12 C 1.464650 0.000000 13 C 2.480351 1.348794 0.000000 14 C 3.870572 2.525495 1.466494 0.000000 15 C 4.530724 3.067924 2.532519 1.408855 0.000000 16 C 5.915810 4.455323 3.800005 2.436171 1.391214 17 C 6.656741 5.246153 4.290146 2.824565 2.421734 18 C 6.238096 4.956314 3.765701 2.441589 2.789095 19 C 4.939096 3.752833 2.473128 1.407233 2.411172 20 H 4.947653 4.006781 2.660806 2.155657 3.397728 21 H 7.086907 5.885332 4.623626 3.420993 3.875956 22 H 7.735659 6.316629 5.376654 3.911133 3.405828 23 H 6.579586 5.125012 4.676465 3.416200 2.146862 24 H 4.210609 2.796817 2.772835 2.165440 1.086162 25 H 2.682481 2.092652 1.090796 2.163276 3.459697 26 H 2.178817 1.090397 2.108584 2.784189 2.792836 27 H 1.090444 2.178998 2.806496 4.257933 5.112351 28 H 2.092768 2.682401 3.805096 4.883500 5.173834 29 H 4.006066 4.946437 5.976308 7.103489 7.448556 30 H 5.884328 7.085520 8.065493 9.318212 9.801699 16 17 18 19 20 16 C 0.000000 17 C 1.398466 0.000000 18 C 2.412104 1.395274 0.000000 19 C 2.780368 2.416230 1.393569 0.000000 20 H 3.868104 3.399770 2.151042 1.087738 0.000000 21 H 3.400560 2.157012 1.086884 2.150824 2.471545 22 H 2.160393 1.086571 2.158597 3.402838 4.298844 23 H 1.086993 2.157712 3.398731 3.867341 4.955078 24 H 2.142298 3.399378 3.875105 3.401860 4.303818 25 H 4.598473 4.824504 4.005817 2.613829 2.334815 26 H 4.143411 5.168901 5.169729 4.161117 4.647555 27 H 6.471410 7.074571 6.496895 5.139539 4.959525 28 H 6.470655 7.379633 7.190873 6.046295 6.222335 29 H 8.699726 9.562147 9.310342 8.149942 8.188100 30 H 11.086313 11.885561 11.507018 10.271911 10.147159 21 22 23 24 25 21 H 0.000000 22 H 2.490654 0.000000 23 H 4.301708 2.488739 0.000000 24 H 4.961976 4.293456 2.457275 0.000000 25 H 4.668146 5.889451 5.560372 3.835294 0.000000 26 H 6.187322 6.184767 4.612134 2.171441 3.062358 27 H 7.252855 8.159505 7.215769 4.924464 2.630221 28 H 8.098479 8.394852 6.935608 4.630725 4.257350 29 H 10.147883 10.556338 9.135534 6.914073 6.212182 30 H 12.274989 12.901529 11.568979 9.299970 8.088840 26 27 28 29 30 26 H 0.000000 27 H 3.070408 0.000000 28 H 2.630520 3.062368 0.000000 29 H 4.963394 4.645114 2.336952 0.000000 30 H 7.255632 6.184475 4.669537 2.471421 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2987218 0.1464741 0.1425593 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0960455092 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000291 -0.000224 0.000037 Rot= 1.000000 0.000002 -0.000007 -0.000042 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106917201 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005418 0.000000198 0.000008317 2 6 0.000002740 0.000000016 -0.000005421 3 6 -0.000006727 0.000008728 0.000005237 4 6 0.000006147 -0.000001411 -0.000009580 5 6 -0.000002067 -0.000004799 0.000007837 6 6 0.000004832 -0.000002751 -0.000004310 7 1 -0.000000965 0.000001755 0.000001269 8 1 0.000001232 -0.000001909 0.000000784 9 1 0.000001542 0.000000070 -0.000001429 10 6 0.007527369 0.003662380 -0.000514056 11 6 -0.007592070 -0.007450529 0.001373400 12 6 -0.007324881 0.007559691 -0.002062428 13 6 0.007400696 -0.003767757 0.001193874 14 6 0.000001172 -0.000009215 -0.000008127 15 6 -0.000001742 0.000004919 -0.000000610 16 6 -0.000005833 0.000002256 -0.000001210 17 6 0.000004125 0.000000713 0.000005612 18 6 -0.000001304 0.000003589 -0.000001900 19 6 0.000001614 0.000003867 0.000005951 20 1 0.000004758 -0.000001645 0.000000037 21 1 0.000004182 -0.000001636 0.000001884 22 1 0.000000119 -0.000002081 0.000000025 23 1 -0.000000203 0.000001375 -0.000000902 24 1 0.000000644 -0.000000081 0.000000468 25 1 0.000001931 0.000003224 -0.000000032 26 1 -0.000006305 -0.000001586 -0.000000696 27 1 -0.000004360 -0.000002745 0.000008021 28 1 -0.000004322 -0.000001304 -0.000000469 29 1 -0.000002579 -0.000000634 -0.000000568 30 1 -0.000004326 -0.000002700 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007592070 RMS 0.002029844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008810470 RMS 0.001033252 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-07 DEPred=-4.30D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.09D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00134 0.00166 0.01102 0.01786 0.01891 Eigenvalues --- 0.02005 0.02051 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02147 0.02168 0.02186 Eigenvalues --- 0.02247 0.02315 0.02334 0.02380 0.02483 Eigenvalues --- 0.02574 0.02626 0.02709 0.02816 0.02829 Eigenvalues --- 0.02884 0.12217 0.12750 0.13407 0.13556 Eigenvalues --- 0.14487 0.15086 0.15198 0.15533 0.15746 Eigenvalues --- 0.15946 0.15965 0.16000 0.16006 0.16086 Eigenvalues --- 0.16580 0.17823 0.20605 0.21630 0.21854 Eigenvalues --- 0.21940 0.22199 0.22283 0.22703 0.23372 Eigenvalues --- 0.25009 0.25772 0.33361 0.34346 0.34645 Eigenvalues --- 0.34859 0.35033 0.35061 0.35081 0.35151 Eigenvalues --- 0.35152 0.35168 0.35186 0.35205 0.35224 Eigenvalues --- 0.35265 0.35397 0.35496 0.36857 0.37985 Eigenvalues --- 0.39350 0.41649 0.42052 0.42356 0.42548 Eigenvalues --- 0.44650 0.45421 0.45760 0.46894 0.47060 Eigenvalues --- 0.47744 0.56697 0.600711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.96380713D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91864 0.08136 Iteration 1 RMS(Cart)= 0.00094201 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00001 0.00000 -0.00001 -0.00001 2.63341 R2 2.63669 0.00000 0.00000 0.00001 0.00001 2.63670 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65930 0.00000 0.00000 0.00000 0.00000 2.65930 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66222 0.00001 0.00000 0.00001 0.00001 2.66223 R7 2.77128 0.00000 0.00000 -0.00002 -0.00001 2.77127 R8 2.62910 -0.00001 0.00000 -0.00001 -0.00001 2.62909 R9 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R10 2.64272 0.00000 0.00000 0.00000 0.00001 2.64273 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.54887 0.00001 0.00000 0.00001 0.00001 2.54888 R14 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R15 2.76779 0.00000 0.00001 -0.00002 -0.00001 2.76778 R16 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R17 2.54885 0.00001 -0.00001 0.00003 0.00002 2.54887 R18 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06054 R19 2.77127 0.00000 0.00000 -0.00001 -0.00001 2.77127 R20 2.06131 0.00000 0.00000 -0.00001 -0.00001 2.06130 R21 2.66235 0.00000 0.00000 0.00001 0.00001 2.66236 R22 2.65928 0.00000 0.00001 0.00000 0.00000 2.65929 R23 2.62901 0.00000 0.00000 0.00000 0.00000 2.62902 R24 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R25 2.64272 0.00000 0.00001 0.00000 0.00000 2.64272 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63669 0.00000 -0.00001 0.00000 0.00000 2.63668 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63346 0.00000 0.00001 0.00000 0.00000 2.63346 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09588 0.00000 0.00000 0.00000 0.00000 2.09588 A2 2.08980 0.00000 -0.00001 0.00001 0.00000 2.08981 A3 2.09750 0.00000 0.00001 -0.00001 -0.00001 2.09750 A4 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A5 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 A6 2.07673 0.00000 0.00001 0.00000 0.00000 2.07673 A7 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 A8 2.07277 0.00000 -0.00002 0.00001 -0.00001 2.07276 A9 2.15457 0.00000 0.00001 -0.00001 0.00001 2.15458 A10 2.11051 0.00000 0.00000 0.00001 0.00001 2.11052 A11 2.09195 0.00000 0.00001 0.00000 0.00001 2.09196 A12 2.08068 0.00000 -0.00001 -0.00001 -0.00001 2.08066 A13 2.10274 0.00000 0.00000 -0.00001 -0.00001 2.10273 A14 2.08667 0.00000 0.00000 0.00000 0.00000 2.08666 A15 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A16 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A17 2.10055 0.00000 0.00000 -0.00002 -0.00002 2.10054 A18 2.09873 0.00000 -0.00001 0.00002 0.00002 2.09874 A19 2.22484 0.00001 0.00001 0.00003 0.00004 2.22488 A20 2.00304 0.00000 -0.00002 -0.00001 -0.00002 2.00302 A21 2.05530 0.00000 0.00000 -0.00002 -0.00002 2.05528 A22 2.15745 0.00022 -0.00004 0.00006 0.00002 2.15747 A23 2.08141 0.00070 0.00004 -0.00001 0.00003 2.08144 A24 2.02929 -0.00022 -0.00002 -0.00005 -0.00007 2.02922 A25 2.15760 0.00020 -0.00001 -0.00007 -0.00008 2.15753 A26 2.02907 -0.00020 -0.00006 0.00008 0.00002 2.02909 A27 2.08157 0.00070 0.00003 0.00000 0.00004 2.08160 A28 2.22530 0.00000 0.00000 0.00005 0.00005 2.22535 A29 2.05514 0.00000 0.00001 -0.00004 -0.00003 2.05511 A30 2.00273 0.00000 -0.00001 -0.00001 -0.00002 2.00272 A31 2.15475 0.00000 0.00001 0.00001 0.00002 2.15477 A32 2.07264 0.00001 0.00000 0.00001 0.00001 2.07265 A33 2.05579 -0.00001 0.00000 -0.00002 -0.00003 2.05576 A34 2.11054 0.00000 0.00000 0.00002 0.00001 2.11056 A35 2.09223 0.00000 0.00000 0.00001 0.00001 2.09224 A36 2.08037 0.00000 0.00000 -0.00002 -0.00002 2.08034 A37 2.10274 0.00000 0.00001 0.00000 0.00001 2.10274 A38 2.08668 0.00000 0.00000 -0.00001 -0.00001 2.08667 A39 2.09376 0.00000 -0.00001 0.00002 0.00001 2.09377 A40 2.08392 0.00000 0.00000 -0.00001 -0.00002 2.08391 A41 2.09874 0.00000 0.00000 0.00003 0.00002 2.09876 A42 2.10052 0.00000 0.00001 -0.00001 -0.00001 2.10051 A43 2.09586 0.00000 0.00000 0.00001 0.00001 2.09587 A44 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A45 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A46 2.11750 0.00000 0.00001 0.00001 0.00001 2.11751 A47 2.07664 0.00000 0.00000 -0.00001 -0.00001 2.07662 A48 2.08905 0.00000 0.00000 0.00000 0.00000 2.08904 D1 -0.00352 0.00000 0.00000 -0.00004 -0.00004 -0.00356 D2 -3.14099 0.00000 0.00000 -0.00002 -0.00001 -3.14100 D3 3.13964 0.00000 0.00000 -0.00003 -0.00004 3.13960 D4 0.00217 0.00000 0.00000 -0.00001 -0.00001 0.00216 D5 -0.00202 0.00000 0.00001 0.00004 0.00006 -0.00197 D6 -3.13929 0.00000 -0.00001 0.00003 0.00002 -3.13927 D7 3.13800 0.00000 0.00002 0.00003 0.00005 3.13805 D8 0.00073 0.00000 0.00000 0.00002 0.00001 0.00074 D9 0.00795 0.00000 -0.00001 0.00005 0.00004 0.00799 D10 -3.13083 0.00000 0.00001 0.00002 0.00003 -3.13080 D11 -3.13774 0.00000 -0.00001 0.00002 0.00001 -3.13773 D12 0.00667 0.00000 0.00001 -0.00001 0.00000 0.00666 D13 -0.00706 0.00000 0.00000 -0.00005 -0.00005 -0.00710 D14 3.12352 0.00000 0.00004 -0.00001 0.00003 3.12354 D15 3.13159 0.00000 -0.00002 -0.00002 -0.00004 3.13155 D16 -0.02103 0.00000 0.00002 0.00001 0.00004 -0.02099 D17 3.02833 0.00000 0.00031 -0.00001 0.00030 3.02863 D18 -0.11700 0.00000 0.00026 -0.00002 0.00024 -0.11676 D19 -0.11029 0.00000 0.00033 -0.00004 0.00029 -0.11000 D20 3.02756 0.00000 0.00028 -0.00005 0.00023 3.02780 D21 0.00176 0.00000 0.00001 0.00005 0.00006 0.00182 D22 3.13908 0.00000 0.00001 0.00004 0.00005 3.13913 D23 -3.12888 0.00000 -0.00003 0.00001 -0.00001 -3.12890 D24 0.00843 0.00000 -0.00003 0.00000 -0.00002 0.00841 D25 0.00289 0.00000 -0.00002 -0.00004 -0.00006 0.00283 D26 3.14017 0.00000 0.00000 -0.00003 -0.00003 3.14014 D27 -3.13441 0.00000 -0.00002 -0.00003 -0.00005 -3.13446 D28 0.00287 0.00000 0.00000 -0.00002 -0.00002 0.00285 D29 -3.03598 -0.00220 0.00009 -0.00011 -0.00002 -3.03600 D30 -0.08700 0.00219 -0.00004 -0.00011 -0.00016 -0.08716 D31 0.10945 -0.00219 0.00014 -0.00010 0.00004 0.10949 D32 3.05843 0.00219 0.00000 -0.00010 -0.00010 3.05833 D33 2.19911 0.00881 0.00000 0.00000 0.00000 2.19912 D34 -0.75574 0.00446 0.00019 -0.00008 0.00011 -0.75562 D35 -0.75514 0.00445 0.00013 0.00000 0.00013 -0.75501 D36 2.57319 0.00010 0.00032 -0.00008 0.00024 2.57343 D37 -3.03651 -0.00219 0.00016 -0.00008 0.00008 -3.03642 D38 0.11111 -0.00219 0.00019 0.00003 0.00022 0.11134 D39 -0.08695 0.00219 -0.00005 0.00002 -0.00003 -0.08698 D40 3.06067 0.00219 -0.00001 0.00012 0.00011 3.06078 D41 -0.09317 0.00000 0.00022 0.00108 0.00130 -0.09187 D42 3.04581 0.00000 0.00021 0.00106 0.00127 3.04708 D43 3.04255 0.00000 0.00018 0.00098 0.00117 3.04371 D44 -0.10166 0.00000 0.00018 0.00096 0.00113 -0.10053 D45 3.13329 0.00000 0.00004 0.00002 0.00006 3.13335 D46 -0.01833 0.00000 0.00001 0.00008 0.00009 -0.01824 D47 -0.00571 0.00000 0.00004 0.00004 0.00009 -0.00562 D48 3.12586 0.00000 0.00002 0.00011 0.00012 3.12598 D49 -3.13265 0.00000 -0.00003 -0.00004 -0.00007 -3.13272 D50 0.00569 0.00000 0.00003 -0.00001 0.00002 0.00571 D51 0.00648 0.00000 -0.00004 -0.00006 -0.00010 0.00638 D52 -3.13837 0.00000 0.00002 -0.00003 -0.00001 -3.13838 D53 0.00139 0.00000 -0.00002 0.00001 0.00000 0.00139 D54 3.13926 0.00000 -0.00003 0.00001 -0.00003 3.13923 D55 -3.13024 0.00000 0.00001 -0.00005 -0.00004 -3.13028 D56 0.00763 0.00000 0.00000 -0.00006 -0.00006 0.00757 D57 0.00235 0.00000 -0.00002 -0.00005 -0.00007 0.00228 D58 3.14039 0.00000 -0.00001 -0.00002 -0.00004 3.14036 D59 -3.13550 0.00000 -0.00001 -0.00004 -0.00005 -3.13555 D60 0.00254 0.00000 0.00000 -0.00002 -0.00001 0.00253 D61 -0.00160 0.00000 0.00003 0.00003 0.00006 -0.00154 D62 3.13869 0.00000 -0.00002 0.00002 0.00000 3.13869 D63 -3.13964 0.00000 0.00002 0.00000 0.00002 -3.13962 D64 0.00065 0.00000 -0.00003 -0.00001 -0.00004 0.00061 D65 -0.00291 0.00000 0.00000 0.00003 0.00003 -0.00288 D66 -3.14122 0.00000 -0.00006 -0.00001 -0.00007 -3.14129 D67 3.13998 0.00000 0.00005 0.00004 0.00009 3.14007 D68 0.00167 0.00000 -0.00001 0.00000 -0.00001 0.00166 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003714 0.001800 NO RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-2.857484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585075 1.057625 -0.158356 2 6 0 0.713605 1.285360 1.210430 3 6 0 1.352596 0.354265 2.050123 4 6 0 1.869375 -0.815969 1.460053 5 6 0 1.742393 -1.043666 0.093447 6 6 0 1.098294 -0.109857 -0.724393 7 1 0 1.002398 -0.290831 -1.791483 8 1 0 2.151504 -1.953209 -0.338898 9 1 0 2.383932 -1.549399 2.074117 10 6 0 1.444438 0.644565 3.484658 11 6 0 1.904844 -0.167289 4.458419 12 6 0 1.841373 0.160200 5.884572 13 6 0 1.282988 -0.644944 6.811513 14 6 0 1.063825 -0.353336 8.231910 15 6 0 1.521440 0.819866 8.863632 16 6 0 1.275276 1.047454 10.213850 17 6 0 0.567089 0.110878 10.973459 18 6 0 0.109902 -1.058965 10.365812 19 6 0 0.357680 -1.286529 9.013460 20 1 0 -0.001913 -2.200577 8.546142 21 1 0 -0.439443 -1.796674 10.944882 22 1 0 0.377917 0.291869 12.028016 23 1 0 1.640563 1.959343 10.679229 24 1 0 2.082762 1.556334 8.295937 25 1 0 0.953269 -1.634517 6.492357 26 1 0 2.110137 1.181084 6.157541 27 1 0 2.183634 -1.191934 4.210531 28 1 0 1.098057 1.637934 3.772917 29 1 0 0.310631 2.197443 1.645020 30 1 0 0.085035 1.793476 -0.782698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393542 0.000000 3 C 2.441554 1.407242 0.000000 4 C 2.789092 2.411162 1.408791 0.000000 5 C 2.412097 2.780363 2.436131 1.391252 0.000000 6 C 1.395280 2.416228 2.824539 2.421769 1.398472 7 H 2.158610 3.402832 3.911103 3.405864 2.160397 8 H 3.398738 3.867338 3.416155 2.146890 1.086998 9 H 3.875100 3.401736 2.165218 1.086169 2.142520 10 C 3.765724 2.473226 1.466492 2.532342 3.799896 11 C 4.955483 3.752155 2.525249 3.067937 4.455042 12 C 6.237037 4.938162 3.870343 4.531010 5.915759 13 C 7.208669 5.951672 4.865604 5.386207 6.745550 14 C 8.521537 7.218668 6.228851 6.835275 8.195828 15 C 9.073565 7.709785 6.831485 7.590125 8.968707 16 C 10.395150 9.024058 8.193468 8.969629 10.344734 17 C 11.172017 9.834511 8.961148 9.646755 11.004043 18 C 10.745411 9.470022 8.525971 9.081152 10.401285 19 C 9.469370 8.223659 7.222888 7.717551 9.030118 20 H 9.312826 8.153305 7.110567 7.458653 8.707990 21 H 11.509934 10.275603 9.324950 9.810933 11.094191 22 H 12.212165 10.868297 10.025579 10.730032 12.086330 23 H 10.926134 9.537906 8.781837 9.630572 11.003963 24 H 8.600399 7.221664 6.402211 7.238969 8.611428 25 H 7.184371 6.040022 4.883458 5.180092 6.474401 26 H 6.498585 5.141505 4.257743 5.110046 6.469774 27 H 5.167503 4.159156 2.783653 2.793786 4.143315 28 H 4.006846 2.615043 2.163472 3.459177 4.598330 29 H 2.150970 1.087727 2.155714 3.397727 3.868088 30 H 1.086885 2.150777 3.420953 3.875953 3.400565 6 7 8 9 10 6 C 0.000000 7 H 1.086567 0.000000 8 H 2.157731 2.488764 0.000000 9 H 3.399530 4.293658 2.457586 0.000000 10 C 4.290114 5.376618 4.676318 2.772319 0.000000 11 C 5.245508 6.315928 5.124900 2.797257 1.348811 12 C 6.656088 7.734929 6.579837 4.211492 2.480273 13 C 7.557137 8.614852 7.320810 4.947023 3.571676 14 C 8.959679 10.023776 8.786433 6.410278 4.865910 15 C 9.642285 10.725415 9.631900 7.242570 5.382381 16 C 11.000720 12.082776 11.006009 8.615567 6.743364 17 C 11.711987 12.778677 11.607766 9.233402 7.558883 18 C 11.174541 12.214188 10.934287 8.611849 7.213410 19 C 9.836607 10.869860 9.546144 7.233897 5.956326 20 H 9.566838 10.560410 9.145618 6.928448 5.983760 21 H 11.890416 12.905870 11.578481 9.312522 8.072398 22 H 12.779056 13.845868 12.693564 10.319616 8.616893 23 H 11.602510 12.688152 11.703344 9.322651 7.316349 24 H 9.225602 10.311899 9.321052 6.960411 4.938339 25 H 7.377473 8.392253 6.942865 4.644877 3.805485 26 H 7.074699 8.159693 7.213129 4.919842 2.806298 27 H 5.167430 6.183161 4.612795 2.175354 2.108562 28 H 4.824994 5.889977 5.559953 3.833860 1.090804 29 H 3.399730 4.298791 4.955064 4.303664 2.661055 30 H 2.157028 2.490690 4.301732 4.961969 4.623667 11 12 13 14 15 11 C 0.000000 12 C 1.464646 0.000000 13 C 2.480305 1.348803 0.000000 14 C 3.870551 2.525529 1.466491 0.000000 15 C 4.530715 3.067950 2.532532 1.408860 0.000000 16 C 5.915821 4.455371 3.800021 2.436187 1.391215 17 C 6.656779 5.246237 4.290171 2.824593 2.421739 18 C 6.238124 4.956397 3.765712 2.441601 2.789084 19 C 4.939110 3.752907 2.473135 1.407234 2.411159 20 H 4.947672 4.006859 2.660808 2.155652 3.397717 21 H 7.086945 5.885425 4.623634 3.421002 3.875945 22 H 7.735705 6.316720 5.376679 3.911161 3.405841 23 H 6.579581 5.125035 4.676472 3.416208 2.146856 24 H 4.210591 2.796810 2.772864 2.165449 1.086160 25 H 2.682379 2.092639 1.090793 2.163260 3.459734 26 H 2.178823 1.090391 2.108610 2.784282 2.792843 27 H 1.090445 2.178949 2.806326 4.257782 5.112454 28 H 2.092760 2.682406 3.805102 4.883539 5.173381 29 H 4.006080 4.946446 5.976394 7.103583 7.447962 30 H 5.884353 7.085535 8.065546 9.318262 9.801166 16 17 18 19 20 16 C 0.000000 17 C 1.398467 0.000000 18 C 2.412092 1.395273 0.000000 19 C 2.780358 2.416235 1.393570 0.000000 20 H 3.868095 3.399772 2.151042 1.087739 0.000000 21 H 3.400549 2.157006 1.086884 2.150825 2.471543 22 H 2.160408 1.086571 2.158589 3.402837 4.298838 23 H 1.086993 2.157716 3.398725 3.867332 4.955070 24 H 2.142284 3.399372 3.875093 3.401854 4.303818 25 H 4.598495 4.824501 4.005768 2.613767 2.334701 26 H 4.143488 5.169082 5.169943 4.161309 4.647774 27 H 6.471460 7.074441 6.496578 5.139180 4.958981 28 H 6.470370 7.379813 7.191382 6.046812 6.223164 29 H 8.699302 9.562389 9.311106 8.150716 8.189368 30 H 11.085905 11.885737 11.507663 10.272560 10.148265 21 22 23 24 25 21 H 0.000000 22 H 2.490636 0.000000 23 H 4.301704 2.488768 0.000000 24 H 4.961964 4.293458 2.457241 0.000000 25 H 4.668075 5.889441 5.560404 3.835386 0.000000 26 H 6.187572 6.184964 4.612142 2.171244 3.062361 27 H 7.252429 8.159372 7.215921 4.924804 2.629906 28 H 8.099230 8.395068 6.935039 4.629689 4.257376 29 H 10.149040 10.556626 9.134678 6.912754 6.212373 30 H 12.276009 12.901745 11.568187 9.298859 8.088968 26 27 28 29 30 26 H 0.000000 27 H 3.070418 0.000000 28 H 2.630485 3.062375 0.000000 29 H 4.963270 4.645198 2.336886 0.000000 30 H 7.255548 6.184589 4.669479 2.471417 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2987508 0.1464782 0.1425539 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0952184745 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000068 -0.000018 -0.000019 Rot= 1.000000 0.000000 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106917230 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001562 -0.000001485 0.000001018 2 6 -0.000001311 -0.000001977 0.000000276 3 6 -0.000002023 0.000003523 0.000001849 4 6 0.000000601 -0.000001537 -0.000002456 5 6 0.000000212 -0.000000788 0.000001542 6 6 -0.000000030 -0.000002111 -0.000001232 7 1 -0.000001071 -0.000000610 0.000000112 8 1 0.000001447 0.000000045 0.000000183 9 1 0.000001258 0.000001141 0.000000196 10 6 0.007534669 0.003663157 -0.000508988 11 6 -0.007599632 -0.007451498 0.001373599 12 6 -0.007340758 0.007556606 -0.002062000 13 6 0.007407769 -0.003765681 0.001194950 14 6 0.000000874 -0.000002468 -0.000003071 15 6 -0.000000131 0.000002714 0.000000823 16 6 -0.000000312 0.000000707 -0.000002074 17 6 0.000001153 0.000000107 0.000001862 18 6 0.000001358 0.000000463 -0.000000261 19 6 0.000001734 0.000001405 0.000002358 20 1 0.000002793 -0.000000848 0.000000375 21 1 0.000002806 -0.000001046 0.000000505 22 1 0.000000107 0.000000143 -0.000000349 23 1 -0.000001354 0.000001828 -0.000000571 24 1 -0.000000533 0.000001665 0.000000090 25 1 0.000001918 0.000000493 0.000000181 26 1 -0.000002424 0.000000024 0.000000070 27 1 0.000000095 0.000000041 0.000001941 28 1 -0.000002205 -0.000000142 -0.000000057 29 1 -0.000002773 -0.000001331 -0.000000170 30 1 -0.000002673 -0.000002540 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599632 RMS 0.002031254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008813666 RMS 0.001033629 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-08 DEPred=-2.86D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.56D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00139 0.00186 0.01094 0.01787 0.01888 Eigenvalues --- 0.02001 0.02049 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02146 0.02162 0.02190 Eigenvalues --- 0.02242 0.02314 0.02330 0.02376 0.02480 Eigenvalues --- 0.02578 0.02632 0.02709 0.02773 0.02825 Eigenvalues --- 0.02884 0.12038 0.12740 0.13231 0.13557 Eigenvalues --- 0.14347 0.14822 0.15089 0.15528 0.15747 Eigenvalues --- 0.15935 0.15957 0.15990 0.16006 0.16084 Eigenvalues --- 0.16572 0.17576 0.20604 0.21439 0.21632 Eigenvalues --- 0.21960 0.21977 0.22264 0.22624 0.23368 Eigenvalues --- 0.24948 0.25702 0.33356 0.34113 0.34653 Eigenvalues --- 0.34859 0.35000 0.35061 0.35075 0.35118 Eigenvalues --- 0.35152 0.35167 0.35184 0.35205 0.35223 Eigenvalues --- 0.35266 0.35397 0.35493 0.36865 0.37990 Eigenvalues --- 0.39342 0.41648 0.42048 0.42353 0.42512 Eigenvalues --- 0.44650 0.45424 0.45702 0.46898 0.47046 Eigenvalues --- 0.47738 0.56664 0.599301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96465931D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01521 -0.01480 -0.00041 Iteration 1 RMS(Cart)= 0.00009271 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00000 0.00000 0.00000 0.00000 2.63341 R2 2.63670 0.00000 0.00000 0.00000 0.00000 2.63670 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65930 0.00000 0.00000 0.00000 0.00000 2.65930 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66223 0.00000 0.00000 0.00001 0.00001 2.66224 R7 2.77127 0.00000 0.00000 0.00000 -0.00001 2.77126 R8 2.62909 0.00000 0.00000 0.00000 0.00000 2.62908 R9 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R10 2.64273 0.00000 0.00000 0.00000 0.00000 2.64273 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R14 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R15 2.76778 0.00000 0.00000 0.00000 0.00000 2.76778 R16 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R17 2.54887 0.00000 0.00000 0.00001 0.00001 2.54887 R18 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R19 2.77127 0.00000 0.00000 0.00000 0.00000 2.77126 R20 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R21 2.66236 0.00000 0.00000 0.00000 0.00000 2.66236 R22 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R23 2.62902 0.00000 0.00000 0.00000 0.00000 2.62901 R24 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R25 2.64272 0.00000 0.00000 0.00000 0.00000 2.64272 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63668 0.00000 0.00000 0.00000 0.00000 2.63668 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63346 0.00000 0.00000 0.00000 0.00000 2.63346 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09588 0.00000 0.00000 0.00000 0.00000 2.09589 A2 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A3 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A4 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A5 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 A6 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A7 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 A8 2.07276 0.00000 0.00000 0.00001 0.00001 2.07277 A9 2.15458 0.00000 0.00000 0.00000 0.00000 2.15457 A10 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A11 2.09196 0.00000 0.00000 0.00000 0.00000 2.09195 A12 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A13 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A14 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A15 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A16 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A17 2.10054 0.00000 0.00000 -0.00001 -0.00001 2.10053 A18 2.09874 0.00000 0.00000 0.00001 0.00001 2.09875 A19 2.22488 0.00000 0.00000 0.00001 0.00001 2.22489 A20 2.00302 0.00000 0.00000 0.00000 0.00000 2.00302 A21 2.05528 0.00000 0.00000 0.00000 0.00000 2.05527 A22 2.15747 0.00021 0.00000 0.00001 0.00001 2.15748 A23 2.08144 0.00070 0.00000 0.00000 0.00000 2.08144 A24 2.02922 -0.00021 0.00000 -0.00002 -0.00002 2.02920 A25 2.15753 0.00021 0.00000 -0.00002 -0.00002 2.15750 A26 2.02909 -0.00021 0.00000 0.00002 0.00002 2.02911 A27 2.08160 0.00069 0.00000 0.00000 0.00000 2.08160 A28 2.22535 0.00000 0.00000 -0.00001 -0.00001 2.22534 A29 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 A30 2.00272 0.00000 0.00000 0.00001 0.00001 2.00272 A31 2.15477 0.00000 0.00000 -0.00001 -0.00001 2.15476 A32 2.07265 0.00000 0.00000 0.00001 0.00001 2.07266 A33 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 A34 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A35 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.10274 0.00000 0.00000 0.00000 0.00000 2.10275 A38 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A39 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A40 2.08391 0.00000 0.00000 0.00000 0.00000 2.08390 A41 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A42 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A43 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A44 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A45 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A46 2.11751 0.00000 0.00000 0.00000 0.00000 2.11752 A47 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A48 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 D1 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D2 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D3 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D4 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D5 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00196 D6 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D7 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D8 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D9 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D10 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13081 D11 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D12 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D13 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00711 D14 3.12354 0.00000 0.00000 -0.00001 -0.00001 3.12353 D15 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D16 -0.02099 0.00000 0.00000 -0.00001 0.00000 -0.02099 D17 3.02863 0.00000 0.00000 -0.00001 -0.00001 3.02862 D18 -0.11676 0.00000 0.00000 -0.00002 -0.00002 -0.11678 D19 -0.11000 0.00000 0.00000 -0.00002 -0.00002 -0.11001 D20 3.02780 0.00000 0.00000 -0.00002 -0.00002 3.02777 D21 0.00182 0.00000 0.00000 0.00001 0.00001 0.00182 D22 3.13913 0.00000 0.00000 -0.00001 0.00000 3.13912 D23 -3.12890 0.00000 0.00000 0.00001 0.00001 -3.12889 D24 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D25 0.00283 0.00000 0.00000 0.00000 -0.00001 0.00282 D26 3.14014 0.00000 0.00000 0.00000 -0.00001 3.14013 D27 -3.13446 0.00000 0.00000 0.00001 0.00000 -3.13446 D28 0.00285 0.00000 0.00000 0.00001 0.00001 0.00285 D29 -3.03600 -0.00219 0.00000 0.00001 0.00001 -3.03599 D30 -0.08716 0.00219 0.00000 -0.00004 -0.00004 -0.08720 D31 0.10949 -0.00219 0.00000 0.00001 0.00001 0.10951 D32 3.05833 0.00219 0.00000 -0.00003 -0.00003 3.05830 D33 2.19912 0.00881 0.00000 0.00000 0.00000 2.19912 D34 -0.75562 0.00446 0.00000 0.00004 0.00003 -0.75559 D35 -0.75501 0.00445 0.00000 0.00005 0.00004 -0.75497 D36 2.57343 0.00010 0.00000 0.00007 0.00008 2.57351 D37 -3.03642 -0.00219 0.00000 -0.00001 0.00000 -3.03643 D38 0.11134 -0.00219 0.00000 -0.00001 -0.00001 0.11133 D39 -0.08698 0.00219 0.00000 -0.00003 -0.00004 -0.08702 D40 3.06078 0.00219 0.00000 -0.00004 -0.00004 3.06074 D41 -0.09187 0.00000 0.00002 -0.00015 -0.00013 -0.09200 D42 3.04708 0.00000 0.00002 -0.00015 -0.00014 3.04694 D43 3.04371 0.00000 0.00002 -0.00015 -0.00013 3.04358 D44 -0.10053 0.00000 0.00002 -0.00015 -0.00013 -0.10066 D45 3.13335 0.00000 0.00000 -0.00001 -0.00001 3.13334 D46 -0.01824 0.00000 0.00000 -0.00003 -0.00003 -0.01827 D47 -0.00562 0.00000 0.00000 -0.00001 -0.00001 -0.00563 D48 3.12598 0.00000 0.00000 -0.00003 -0.00003 3.12595 D49 -3.13272 0.00000 0.00000 0.00001 0.00001 -3.13271 D50 0.00571 0.00000 0.00000 0.00001 0.00001 0.00572 D51 0.00638 0.00000 0.00000 0.00001 0.00001 0.00639 D52 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13837 D53 0.00139 0.00000 0.00000 0.00001 0.00001 0.00140 D54 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D55 -3.13028 0.00000 0.00000 0.00003 0.00003 -3.13025 D56 0.00757 0.00000 0.00000 0.00002 0.00002 0.00759 D57 0.00228 0.00000 0.00000 0.00000 -0.00001 0.00227 D58 3.14036 0.00000 0.00000 0.00000 0.00000 3.14035 D59 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D60 0.00253 0.00000 0.00000 0.00001 0.00001 0.00253 D61 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D62 3.13869 0.00000 0.00000 -0.00001 -0.00001 3.13868 D63 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D64 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D65 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D66 -3.14129 0.00000 0.00000 0.00000 -0.00001 -3.14129 D67 3.14007 0.00000 0.00000 0.00001 0.00001 3.14008 D68 0.00166 0.00000 0.00000 0.00001 0.00001 0.00167 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-5.969347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4665 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3488 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4646 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0904 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3488 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0904 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4665 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4089 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4072 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0853 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.737 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1776 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.322 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6898 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9877 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7909 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7607 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4482 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9238 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8602 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2131 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4777 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.557 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9648 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3987 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3518 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2491 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4765 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7645 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7587 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6138 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2576 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.2657 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6171 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.2585 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.267 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.503 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.749 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7472 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4592 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7541 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7865 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.926 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8767 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1948 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4783 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5572 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9641 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3991 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2503 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3503 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0845 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1763 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7392 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3246 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9818 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6934 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2041 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.966 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.886 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.124 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1126 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8671 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7969 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0424 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4579 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3818 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7785 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3818 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4069 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.9659 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4246 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.2026 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.5276 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.69 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.3024 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.48 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1042 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8586 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.2726 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4818 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1619 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9166 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5916 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1632 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -173.9499 -DE/DX = -0.0022 ! ! D30 D(3,10,11,27) -4.9938 -DE/DX = 0.0022 ! ! D31 D(28,10,11,12) 6.2734 -DE/DX = -0.0022 ! ! D32 D(28,10,11,27) 175.2294 -DE/DX = 0.0022 ! ! D33 D(10,11,12,13) 126.0001 -DE/DX = 0.0088 ! ! D34 D(10,11,12,26) -43.2941 -DE/DX = 0.0045 ! ! D35 D(27,11,12,13) -43.2591 -DE/DX = 0.0045 ! ! D36 D(27,11,12,26) 147.4468 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -173.9741 -DE/DX = -0.0022 ! ! D38 D(11,12,13,25) 6.3792 -DE/DX = -0.0022 ! ! D39 D(26,12,13,14) -4.9838 -DE/DX = 0.0022 ! ! D40 D(26,12,13,25) 175.3695 -DE/DX = 0.0022 ! ! D41 D(12,13,14,15) -5.2637 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.5846 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.3919 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -5.7597 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5278 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.0449 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3219 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.1054 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4915 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3272 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3655 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8158 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0796 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8648 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3516 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4336 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1306 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9291 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6537 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1447 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0885 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8334 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8867 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0352 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.165 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9825 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9127 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01858400 RMS(Int)= 0.00368577 Iteration 2 RMS(Cart)= 0.00015607 RMS(Int)= 0.00368521 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00368521 Iteration 1 RMS(Cart)= 0.00937810 RMS(Int)= 0.00186510 Iteration 2 RMS(Cart)= 0.00474075 RMS(Int)= 0.00208538 Iteration 3 RMS(Cart)= 0.00239908 RMS(Int)= 0.00233502 Iteration 4 RMS(Cart)= 0.00121474 RMS(Int)= 0.00248620 Iteration 5 RMS(Cart)= 0.00061524 RMS(Int)= 0.00256788 Iteration 6 RMS(Cart)= 0.00031165 RMS(Int)= 0.00261043 Iteration 7 RMS(Cart)= 0.00015788 RMS(Int)= 0.00263226 Iteration 8 RMS(Cart)= 0.00007998 RMS(Int)= 0.00264340 Iteration 9 RMS(Cart)= 0.00004052 RMS(Int)= 0.00264906 Iteration 10 RMS(Cart)= 0.00002053 RMS(Int)= 0.00265193 Iteration 11 RMS(Cart)= 0.00001040 RMS(Int)= 0.00265338 Iteration 12 RMS(Cart)= 0.00000527 RMS(Int)= 0.00265412 Iteration 13 RMS(Cart)= 0.00000267 RMS(Int)= 0.00265450 Iteration 14 RMS(Cart)= 0.00000135 RMS(Int)= 0.00265469 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.00265478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629214 1.072935 -0.183189 2 6 0 0.738667 1.299890 1.187395 3 6 0 1.345031 0.357655 2.038838 4 6 0 1.849082 -0.823138 1.458844 5 6 0 1.741137 -1.050083 0.090468 6 6 0 1.129347 -0.105004 -0.739217 7 1 0 1.048252 -0.285442 -1.807633 8 1 0 2.139907 -1.967940 -0.333919 9 1 0 2.338754 -1.565616 2.082363 10 6 0 1.417902 0.647950 3.474470 11 6 0 1.845740 -0.171440 4.456787 12 6 0 1.782430 0.165190 5.880818 13 6 0 1.255620 -0.647964 6.819237 14 6 0 1.055266 -0.356648 8.242477 15 6 0 1.501119 0.826849 8.863343 16 6 0 1.273786 1.053461 10.217033 17 6 0 0.596735 0.105641 10.991025 18 6 0 0.151666 -1.074422 10.394217 19 6 0 0.380572 -1.300984 9.038364 20 1 0 0.030579 -2.223046 8.579556 21 1 0 -0.373477 -1.820886 10.984471 22 1 0 0.422207 0.285926 12.048234 23 1 0 1.629486 1.973464 10.673810 24 1 0 2.038486 1.572315 8.284268 25 1 0 0.939589 -1.644593 6.508255 26 1 0 2.051340 1.188136 6.145811 27 1 0 2.123948 -1.198150 4.216903 28 1 0 1.085961 1.648229 3.755785 29 1 0 0.346049 2.220174 1.614128 30 1 0 0.154283 1.817542 -0.816741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393553 0.000000 3 C 2.441603 1.407280 0.000000 4 C 2.789165 2.411214 1.408805 0.000000 5 C 2.412149 2.780390 2.436139 1.391262 0.000000 6 C 1.395292 2.416235 2.824564 2.421818 1.398512 7 H 2.158610 3.402839 3.911136 3.405923 2.160451 8 H 3.398799 3.867374 3.416167 2.146893 1.087007 9 H 3.875204 3.401819 2.165261 1.086199 2.142561 10 C 3.765782 2.473276 1.466499 2.532344 3.799904 11 C 4.955581 3.752245 2.525298 3.067962 4.455076 12 C 6.239078 4.940162 3.871585 4.531566 5.916650 13 C 7.237945 5.981556 4.885844 5.395989 6.758236 14 C 8.556698 7.253863 6.251346 6.845833 8.210147 15 C 9.091783 7.728213 6.842396 7.594086 8.974621 16 C 10.420196 9.048836 8.208051 8.975437 10.353291 17 C 11.216050 9.877122 8.986941 9.658855 11.021230 18 C 10.803736 9.526147 8.560801 9.098640 10.425654 19 C 9.525458 8.278314 7.257729 7.735243 9.054222 20 H 9.381235 8.219276 7.153237 7.481393 8.738791 21 H 11.579993 10.342089 9.366091 9.832236 11.124075 22 H 12.258465 10.912657 10.052102 10.742494 12.104242 23 H 10.940107 9.551928 8.789454 9.632488 11.007336 24 H 8.598445 7.220065 6.400131 7.236055 8.608353 25 H 7.228881 6.084562 4.914170 5.196010 6.494914 26 H 6.487832 5.130447 4.249211 5.104292 6.463206 27 H 5.172317 4.163787 2.787688 2.796976 4.146798 28 H 4.006882 2.615068 2.163471 3.459183 4.598336 29 H 2.150974 1.087737 2.155764 3.397788 3.868124 30 H 1.086916 2.150821 3.421035 3.876057 3.400647 6 7 8 9 10 6 C 0.000000 7 H 1.086575 0.000000 8 H 2.157783 2.488844 0.000000 9 H 3.399613 4.293752 2.457605 0.000000 10 C 4.290147 5.376659 4.676323 2.772329 0.000000 11 C 5.245578 6.316007 5.124921 2.797264 1.348849 12 C 6.657656 7.736560 6.580349 4.211110 2.481220 13 C 7.578982 8.636972 7.327478 4.945022 3.590710 14 C 8.985523 10.050364 8.793593 6.407492 4.886165 15 C 9.654829 10.738343 9.633718 7.239283 5.392484 16 C 11.018272 12.101079 11.009161 8.612002 6.756284 17 C 11.744217 12.812590 11.616173 9.229951 7.580701 18 C 11.218243 12.260158 10.947346 8.608806 7.242432 19 C 9.878872 10.913879 9.559277 7.231214 5.985927 20 H 9.619403 10.615256 9.163208 6.926284 6.019069 21 H 11.943517 12.962130 11.595029 9.309613 8.105820 22 H 12.812953 13.881766 12.702288 10.316005 8.638976 23 H 11.611518 12.697516 11.703218 9.318859 7.323405 24 H 9.222972 10.309136 9.317555 6.957040 4.936976 25 H 7.411625 8.426926 6.954183 4.642459 3.832544 26 H 7.065825 8.150759 7.208020 4.917049 2.798054 27 H 5.171781 6.187502 4.615497 2.176565 2.111349 28 H 4.825013 5.890002 5.559961 3.833880 1.090817 29 H 3.399741 4.298795 4.955109 4.303757 2.661133 30 H 2.157068 2.490700 4.301825 4.962104 4.623761 11 12 13 14 15 11 C 0.000000 12 C 1.464647 0.000000 13 C 2.481226 1.348843 0.000000 14 C 3.871769 2.525572 1.466499 0.000000 15 C 4.531344 3.067961 2.532532 1.408874 0.000000 16 C 5.916751 4.455390 3.800026 2.436192 1.391226 17 C 6.658307 5.246297 4.290206 2.824621 2.421793 18 C 6.240058 4.956490 3.765775 2.441655 2.789163 19 C 4.940995 3.752994 2.473190 1.407274 2.411210 20 H 4.949860 4.006974 2.660889 2.155701 3.397776 21 H 7.089165 5.885551 4.623731 3.421087 3.876055 22 H 7.737292 6.316788 5.376722 3.911196 3.405904 23 H 6.580179 5.125039 4.676473 3.416216 2.146857 24 H 4.210397 2.796808 2.772875 2.165494 1.086191 25 H 2.683246 2.092695 1.090804 2.163263 3.459737 26 H 2.177962 1.090391 2.111383 2.788284 2.796114 27 H 1.090448 2.178059 2.798006 4.249171 5.106657 28 H 2.092812 2.683326 3.832234 4.914354 5.189814 29 H 4.006195 4.948818 6.012212 7.146888 7.471724 30 H 5.884486 7.087907 8.099371 9.359930 9.823414 16 17 18 19 20 16 C 0.000000 17 C 1.398508 0.000000 18 C 2.412143 1.395284 0.000000 19 C 2.780378 2.416238 1.393580 0.000000 20 H 3.868125 3.399779 2.151044 1.087749 0.000000 21 H 3.400633 2.157050 1.086915 2.150866 2.471560 22 H 2.160461 1.086579 2.158590 3.402842 4.298841 23 H 1.087002 2.157767 3.398784 3.867361 4.955108 24 H 2.142325 3.399458 3.875202 3.401939 4.303911 25 H 4.598501 4.824531 4.005823 2.613813 2.334780 26 H 4.146996 5.173372 5.174638 4.165819 4.652177 27 H 6.464835 7.065478 6.485708 5.128004 4.946246 28 H 6.491282 7.414015 7.235641 6.091064 6.274501 29 H 8.731088 9.615628 9.379878 8.216996 8.267945 30 H 11.116711 11.939418 11.577954 10.339221 10.228981 21 22 23 24 25 21 H 0.000000 22 H 2.490655 0.000000 23 H 4.301798 2.488844 0.000000 24 H 4.962104 4.293553 2.457258 0.000000 25 H 4.668162 5.889479 5.560409 3.835400 0.000000 26 H 6.192462 6.189237 4.614919 2.172730 3.064589 27 H 7.240506 8.150347 7.210775 4.922016 2.617692 28 H 8.149762 8.429777 6.946961 4.628198 4.294204 29 H 10.229918 10.612148 9.153465 6.911934 6.264279 30 H 12.360635 12.958596 11.585910 9.297242 8.139941 26 27 28 29 30 26 H 0.000000 27 H 3.069253 0.000000 28 H 2.618371 3.064624 0.000000 29 H 4.950684 4.649763 2.336940 0.000000 30 H 7.243763 6.189632 4.669549 2.471438 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381034 0.1458713 0.1416053 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.5841243822 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003183 0.002905 -0.000140 Rot= 1.000000 -0.000151 -0.000001 -0.000010 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107983780 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005410 0.000021827 0.000020505 2 6 -0.000002327 0.000001787 -0.000052132 3 6 -0.000091639 0.000029719 0.000149097 4 6 0.000027201 -0.000029850 -0.000018021 5 6 0.000009043 0.000016990 0.000008794 6 6 -0.000003663 -0.000011644 0.000006317 7 1 -0.000002623 -0.000005553 0.000007966 8 1 -0.000001114 0.000007413 -0.000001036 9 1 -0.000040591 0.000005781 -0.000006537 10 6 0.007156953 0.003227998 -0.000656106 11 6 -0.006208066 -0.006227923 0.002333753 12 6 -0.005907526 0.006298495 -0.002887459 13 6 0.007040435 -0.003312628 0.001316292 14 6 -0.000085566 -0.000020918 -0.000168842 15 6 0.000018706 0.000011056 0.000023260 16 6 0.000010068 -0.000018471 -0.000003625 17 6 0.000002281 0.000015677 -0.000002070 18 6 0.000009573 -0.000017361 -0.000021092 19 6 -0.000004809 -0.000000894 0.000046106 20 1 -0.000003514 0.000009698 -0.000002616 21 1 0.000011436 0.000014854 -0.000011976 22 1 -0.000000045 0.000004253 -0.000008438 23 1 -0.000004822 -0.000004510 -0.000000574 24 1 -0.000033241 0.000001620 0.000010549 25 1 -0.000074175 0.000071011 -0.000054203 26 1 -0.000870185 0.000124881 0.000039261 27 1 -0.000866617 -0.000106071 -0.000132520 28 1 -0.000086055 -0.000077079 0.000052038 29 1 -0.000012977 -0.000013414 0.000002370 30 1 0.000008450 -0.000016744 0.000010937 ------------------------------------------------------------------- Cartesian Forces: Max 0.007156953 RMS 0.001800291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007957728 RMS 0.000943773 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00139 0.00186 0.01094 0.01786 0.01888 Eigenvalues --- 0.02001 0.02042 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02146 0.02162 0.02189 Eigenvalues --- 0.02242 0.02314 0.02330 0.02376 0.02480 Eigenvalues --- 0.02577 0.02630 0.02709 0.02772 0.02825 Eigenvalues --- 0.02879 0.12059 0.12743 0.13252 0.13560 Eigenvalues --- 0.14358 0.14824 0.15097 0.15529 0.15748 Eigenvalues --- 0.15935 0.15957 0.15990 0.16006 0.16085 Eigenvalues --- 0.16573 0.17573 0.20603 0.21439 0.21633 Eigenvalues --- 0.21960 0.21976 0.22264 0.22624 0.23368 Eigenvalues --- 0.24948 0.25703 0.33356 0.34114 0.34653 Eigenvalues --- 0.34859 0.35000 0.35061 0.35075 0.35118 Eigenvalues --- 0.35152 0.35167 0.35184 0.35205 0.35223 Eigenvalues --- 0.35266 0.35397 0.35493 0.36868 0.37991 Eigenvalues --- 0.39343 0.41648 0.42048 0.42353 0.42512 Eigenvalues --- 0.44650 0.45424 0.45702 0.46898 0.47046 Eigenvalues --- 0.47738 0.56664 0.599311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18595214D-04 EMin= 1.39066842D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02766208 RMS(Int)= 0.00018432 Iteration 2 RMS(Cart)= 0.00041529 RMS(Int)= 0.00003615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003615 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000125 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00003 0.00000 -0.00016 -0.00016 2.63328 R2 2.63672 0.00000 0.00000 0.00004 0.00004 2.63676 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.65937 0.00001 0.00000 0.00020 0.00020 2.65958 R5 2.05552 -0.00001 0.00000 0.00000 0.00000 2.05552 R6 2.66226 0.00001 0.00000 0.00037 0.00037 2.66262 R7 2.77128 -0.00012 0.00000 -0.00125 -0.00125 2.77003 R8 2.62910 -0.00002 0.00000 -0.00017 -0.00017 2.62894 R9 2.05262 -0.00003 0.00000 -0.00008 -0.00008 2.05253 R10 2.64281 -0.00002 0.00000 0.00002 0.00002 2.64282 R11 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05414 R12 2.05333 -0.00001 0.00000 -0.00003 -0.00003 2.05330 R13 2.54895 0.00006 0.00000 0.00134 0.00134 2.55029 R14 2.06134 -0.00003 0.00000 -0.00001 -0.00001 2.06133 R15 2.76778 -0.00095 0.00000 -0.00565 -0.00565 2.76213 R16 2.06065 -0.00009 0.00000 -0.00015 -0.00015 2.06050 R17 2.54894 0.00006 0.00000 0.00137 0.00137 2.55032 R18 2.06054 -0.00009 0.00000 -0.00016 -0.00016 2.06038 R19 2.77128 -0.00013 0.00000 -0.00128 -0.00128 2.77000 R20 2.06132 -0.00003 0.00000 -0.00004 -0.00004 2.06128 R21 2.66239 0.00001 0.00000 0.00031 0.00031 2.66270 R22 2.65936 0.00000 0.00000 0.00023 0.00023 2.65959 R23 2.62904 -0.00002 0.00000 -0.00011 -0.00011 2.62892 R24 2.05260 -0.00002 0.00000 -0.00004 -0.00004 2.05257 R25 2.64280 -0.00003 0.00000 0.00000 0.00000 2.64279 R26 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R27 2.63670 0.00000 0.00000 0.00005 0.00005 2.63675 R28 2.05334 -0.00001 0.00000 -0.00004 -0.00004 2.05329 R29 2.63348 -0.00003 0.00000 -0.00019 -0.00019 2.63330 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05555 -0.00001 0.00000 0.00001 0.00001 2.05555 A1 2.09586 0.00000 0.00000 0.00009 0.00009 2.09595 A2 2.08982 0.00000 0.00000 0.00001 0.00001 2.08982 A3 2.09750 0.00000 0.00000 -0.00009 -0.00009 2.09741 A4 2.11748 0.00000 0.00000 0.00006 0.00006 2.11754 A5 2.08896 0.00000 0.00000 0.00005 0.00005 2.08901 A6 2.07674 0.00000 0.00000 -0.00012 -0.00012 2.07663 A7 2.05585 -0.00001 0.00000 -0.00022 -0.00022 2.05563 A8 2.07278 0.00002 0.00000 0.00006 0.00006 2.07284 A9 2.15455 -0.00001 0.00000 0.00015 0.00015 2.15470 A10 2.11050 0.00000 0.00000 0.00007 0.00007 2.11057 A11 2.09196 0.00000 0.00000 -0.00006 -0.00006 2.09191 A12 2.08067 0.00000 0.00000 -0.00001 -0.00001 2.08066 A13 2.10274 0.00000 0.00000 0.00005 0.00005 2.10279 A14 2.08664 0.00000 0.00000 0.00002 0.00002 2.08666 A15 2.09379 0.00000 0.00000 -0.00007 -0.00007 2.09372 A16 2.08391 0.00000 0.00000 -0.00006 -0.00006 2.08385 A17 2.10051 0.00000 0.00000 -0.00001 -0.00001 2.10049 A18 2.09876 -0.00001 0.00000 0.00007 0.00007 2.09883 A19 2.22490 0.00006 0.00000 0.00047 0.00047 2.22537 A20 2.00299 0.00002 0.00000 0.00015 0.00015 2.00314 A21 2.05529 -0.00008 0.00000 -0.00062 -0.00062 2.05467 A22 2.15884 -0.00008 0.00000 -0.00132 -0.00149 2.15735 A23 2.08597 0.00041 0.00000 -0.00316 -0.00333 2.08263 A24 2.02786 0.00014 0.00000 -0.00021 -0.00038 2.02748 A25 2.15886 -0.00007 0.00000 -0.00144 -0.00162 2.15724 A26 2.02778 0.00012 0.00000 0.00003 -0.00015 2.02763 A27 2.08611 0.00041 0.00000 -0.00330 -0.00348 2.08263 A28 2.22535 0.00009 0.00000 -0.00002 -0.00002 2.22533 A29 2.05513 -0.00009 0.00000 -0.00040 -0.00040 2.05473 A30 2.00270 0.00000 0.00000 0.00042 0.00042 2.00312 A31 2.15474 0.00002 0.00000 -0.00006 -0.00006 2.15468 A32 2.07267 0.00000 0.00000 0.00027 0.00027 2.07294 A33 2.05577 -0.00002 0.00000 -0.00021 -0.00021 2.05556 A34 2.11053 0.00001 0.00000 0.00004 0.00004 2.11058 A35 2.09225 0.00000 0.00000 -0.00003 -0.00003 2.09223 A36 2.08035 -0.00001 0.00000 -0.00002 -0.00002 2.08034 A37 2.10276 0.00000 0.00000 0.00009 0.00009 2.10285 A38 2.08664 0.00000 0.00000 -0.00004 -0.00004 2.08660 A39 2.09378 0.00000 0.00000 -0.00005 -0.00005 2.09373 A40 2.08392 0.00000 0.00000 -0.00009 -0.00009 2.08383 A41 2.09878 0.00000 0.00000 0.00007 0.00007 2.09885 A42 2.10048 0.00000 0.00000 0.00002 0.00002 2.10050 A43 2.09585 0.00001 0.00000 0.00010 0.00010 2.09594 A44 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A45 2.08985 0.00000 0.00000 -0.00009 -0.00009 2.08976 A46 2.11753 0.00000 0.00000 0.00007 0.00007 2.11760 A47 2.07663 -0.00001 0.00000 -0.00011 -0.00011 2.07652 A48 2.08902 0.00000 0.00000 0.00004 0.00004 2.08906 D1 -0.00356 0.00000 0.00000 0.00010 0.00010 -0.00347 D2 -3.14100 0.00001 0.00000 0.00016 0.00016 -3.14084 D3 3.13960 0.00000 0.00000 0.00001 0.00001 3.13961 D4 0.00216 0.00000 0.00000 0.00007 0.00007 0.00223 D5 -0.00196 0.00000 0.00000 0.00006 0.00006 -0.00190 D6 -3.13927 0.00000 0.00000 -0.00007 -0.00007 -3.13934 D7 3.13805 0.00000 0.00000 0.00015 0.00015 3.13820 D8 0.00074 0.00000 0.00000 0.00002 0.00002 0.00076 D9 0.00799 -0.00001 0.00000 -0.00033 -0.00033 0.00766 D10 -3.13080 -0.00001 0.00000 0.00002 0.00002 -3.13079 D11 -3.13772 -0.00001 0.00000 -0.00040 -0.00040 -3.13812 D12 0.00666 -0.00001 0.00000 -0.00005 -0.00005 0.00662 D13 -0.00711 0.00001 0.00000 0.00042 0.00042 -0.00668 D14 3.12353 0.00002 0.00000 0.00076 0.00076 3.12429 D15 3.13155 0.00001 0.00000 0.00006 0.00006 3.13161 D16 -0.02099 0.00002 0.00000 0.00039 0.00039 -0.02060 D17 3.02862 -0.00003 0.00000 0.00369 0.00369 3.03230 D18 -0.11678 0.00006 0.00000 0.00351 0.00351 -0.11327 D19 -0.11001 -0.00003 0.00000 0.00406 0.00406 -0.10595 D20 3.02777 0.00006 0.00000 0.00389 0.00389 3.03166 D21 0.00182 0.00000 0.00000 -0.00028 -0.00028 0.00155 D22 3.13912 0.00000 0.00000 -0.00015 -0.00015 3.13897 D23 -3.12889 -0.00001 0.00000 -0.00061 -0.00061 -3.12949 D24 0.00841 -0.00001 0.00000 -0.00048 -0.00048 0.00793 D25 0.00282 0.00000 0.00000 0.00002 0.00002 0.00284 D26 3.14013 0.00000 0.00000 0.00016 0.00016 3.14029 D27 -3.13446 0.00000 0.00000 -0.00010 -0.00010 -3.13456 D28 0.00285 0.00000 0.00000 0.00003 0.00003 0.00289 D29 -3.05169 -0.00176 0.00000 0.02010 0.02008 -3.03161 D30 -0.07149 0.00185 0.00000 -0.01565 -0.01563 -0.08712 D31 0.09381 -0.00185 0.00000 0.02028 0.02025 0.11406 D32 3.07400 0.00176 0.00000 -0.01548 -0.01545 3.05855 D33 2.26195 0.00796 0.00000 0.00000 0.00000 2.26195 D34 -0.72379 0.00443 0.00000 0.03522 0.03523 -0.68856 D35 -0.72317 0.00443 0.00000 0.03491 0.03492 -0.68825 D36 2.57428 0.00090 0.00000 0.07013 0.07015 2.64442 D37 -3.05212 -0.00175 0.00000 0.01989 0.01987 -3.03226 D38 0.09563 -0.00185 0.00000 0.01897 0.01894 0.11457 D39 -0.07131 0.00186 0.00000 -0.01615 -0.01612 -0.08743 D40 3.07644 0.00176 0.00000 -0.01708 -0.01705 3.05939 D41 -0.09200 -0.00004 0.00000 -0.00939 -0.00939 -0.10140 D42 3.04694 -0.00004 0.00000 -0.00940 -0.00940 3.03754 D43 3.04358 0.00005 0.00000 -0.00849 -0.00849 3.03509 D44 -0.10066 0.00005 0.00000 -0.00849 -0.00849 -0.10915 D45 3.13334 0.00001 0.00000 -0.00058 -0.00058 3.13275 D46 -0.01827 0.00002 0.00000 -0.00119 -0.00119 -0.01946 D47 -0.00563 0.00000 0.00000 -0.00058 -0.00058 -0.00621 D48 3.12595 0.00001 0.00000 -0.00119 -0.00119 3.12476 D49 -3.13271 -0.00001 0.00000 0.00073 0.00073 -3.13198 D50 0.00572 -0.00001 0.00000 0.00033 0.00033 0.00605 D51 0.00639 0.00000 0.00000 0.00072 0.00072 0.00711 D52 -3.13837 -0.00001 0.00000 0.00032 0.00032 -3.13804 D53 0.00140 0.00000 0.00000 0.00012 0.00012 0.00152 D54 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13922 D55 -3.13025 -0.00001 0.00000 0.00073 0.00073 -3.12952 D56 0.00759 -0.00001 0.00000 0.00060 0.00060 0.00819 D57 0.00227 0.00000 0.00000 0.00022 0.00022 0.00249 D58 3.14035 0.00000 0.00000 0.00009 0.00009 3.14044 D59 -3.13555 0.00000 0.00000 0.00035 0.00035 -3.13520 D60 0.00253 0.00000 0.00000 0.00022 0.00022 0.00275 D61 -0.00154 0.00000 0.00000 -0.00008 -0.00008 -0.00162 D62 3.13868 0.00000 0.00000 -0.00027 -0.00027 3.13841 D63 -3.13962 0.00000 0.00000 0.00005 0.00005 -3.13957 D64 0.00060 0.00000 0.00000 -0.00014 -0.00014 0.00046 D65 -0.00288 0.00000 0.00000 -0.00041 -0.00041 -0.00329 D66 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D67 3.14008 0.00000 0.00000 -0.00021 -0.00021 3.13986 D68 0.00167 0.00000 0.00000 0.00019 0.00019 0.00186 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.117035 0.001800 NO RMS Displacement 0.027826 0.001200 NO Predicted change in Energy=-6.021719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622244 1.076839 -0.169003 2 6 0 0.751411 1.306786 1.199280 3 6 0 1.355923 0.359492 2.046594 4 6 0 1.837102 -0.829913 1.464304 5 6 0 1.709514 -1.059714 0.098187 6 6 0 1.100073 -0.109340 -0.727182 7 1 0 1.003452 -0.292106 -1.793891 8 1 0 2.090915 -1.984100 -0.327978 9 1 0 2.324061 -1.577023 2.084328 10 6 0 1.450081 0.653334 3.479589 11 6 0 1.883065 -0.167016 4.459821 12 6 0 1.818065 0.166450 5.881445 13 6 0 1.294889 -0.652848 6.817594 14 6 0 1.070908 -0.358966 8.236077 15 6 0 1.495560 0.831313 8.859214 16 6 0 1.245645 1.060530 10.208415 17 6 0 0.566657 0.108787 10.975867 18 6 0 0.142767 -1.078039 10.376992 19 6 0 0.394366 -1.307383 9.025736 20 1 0 0.060794 -2.234727 8.565339 21 1 0 -0.383386 -1.827731 10.962189 22 1 0 0.374390 0.291192 12.029604 23 1 0 1.585257 1.985712 10.666962 24 1 0 2.034601 1.579772 8.285618 25 1 0 1.001522 -1.656458 6.506931 26 1 0 2.048371 1.199253 6.144204 27 1 0 2.133758 -1.200572 4.219360 28 1 0 1.131382 1.657558 3.762135 29 1 0 0.375987 2.233437 1.627698 30 1 0 0.149304 1.825481 -0.799229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393469 0.000000 3 C 2.441668 1.407389 0.000000 4 C 2.789135 2.411316 1.409000 0.000000 5 C 2.412138 2.780412 2.436281 1.391173 0.000000 6 C 1.395315 2.416243 2.824729 2.421786 1.398522 7 H 2.158609 3.402801 3.911284 3.405884 2.160487 8 H 3.398767 3.867392 3.416319 2.146822 1.087002 9 H 3.875134 3.401895 2.165365 1.086155 2.142436 10 C 3.765221 2.472842 1.465838 2.532031 3.799437 11 C 4.956093 3.752847 2.525619 3.068333 4.455433 12 C 6.234317 4.935665 3.867417 4.528160 5.912811 13 C 7.228887 5.975030 4.877601 5.383592 6.744471 14 C 8.538630 7.238323 6.237556 6.831234 8.192931 15 C 9.073679 7.710669 6.830366 7.586898 8.965342 16 C 10.396138 9.026041 8.192614 8.965660 10.340566 17 C 11.186971 9.851446 8.967591 9.641837 10.999792 18 C 10.774572 9.502012 8.540127 9.075701 10.397541 19 C 9.501561 8.259224 7.239578 7.712634 9.027297 20 H 9.357907 8.202323 7.134519 7.453420 8.705837 21 H 11.547781 10.316363 9.343285 9.804898 11.090384 22 H 12.226393 10.884370 10.031379 10.724830 12.081648 23 H 10.916574 9.528549 8.775416 9.627050 10.999504 24 H 8.586519 7.206753 6.393364 7.237121 8.608519 25 H 7.223770 6.083956 4.907571 5.177785 6.475288 26 H 6.473438 5.113310 4.239703 5.105254 6.463132 27 H 5.170009 4.161563 2.785630 2.795662 4.145345 28 H 4.006282 2.614506 2.162978 3.459130 4.598078 29 H 2.150928 1.087735 2.155787 3.397892 3.868145 30 H 1.086886 2.150724 3.421077 3.875998 3.400583 6 7 8 9 10 6 C 0.000000 7 H 1.086558 0.000000 8 H 2.157744 2.488839 0.000000 9 H 3.399534 4.293670 2.457497 0.000000 10 C 4.289649 5.376144 4.675927 2.772199 0.000000 11 C 5.246084 6.316509 5.125234 2.797421 1.349558 12 C 6.653233 7.732053 6.576948 4.208779 2.478181 13 C 7.566835 8.623964 7.311983 4.931237 3.587823 14 C 8.966782 10.030418 8.776362 6.395160 4.877777 15 C 9.640550 10.723473 9.627331 7.237788 5.382760 16 C 10.998957 12.080713 10.999992 8.609323 6.744235 17 C 11.717229 12.783513 11.596571 9.218995 7.567770 18 C 11.187380 12.226564 10.918453 8.589255 7.230553 19 C 9.851535 10.884214 9.530383 7.209686 5.976512 20 H 9.588969 10.581873 9.125530 6.896264 6.011312 21 H 11.907767 12.922811 11.559174 9.284909 8.093614 22 H 12.783686 13.850090 12.682006 10.305337 8.625023 23 H 11.595308 12.680687 11.700591 9.322045 7.311077 24 H 9.217212 10.303577 9.321931 6.964563 4.929287 25 H 7.398356 8.412200 6.928933 4.616799 3.834207 26 H 7.058868 8.144284 7.212814 4.926084 2.784987 27 H 5.169870 6.185635 4.614546 2.176302 2.109891 28 H 4.824611 5.889565 5.559803 3.834062 1.090810 29 H 3.399759 4.298761 4.955125 4.303848 2.660808 30 H 2.157008 2.490602 4.301725 4.962006 4.623227 11 12 13 14 15 11 C 0.000000 12 C 1.461656 0.000000 13 C 2.478120 1.349569 0.000000 14 C 3.867370 2.525589 1.465820 0.000000 15 C 4.527856 3.068087 2.532037 1.409039 0.000000 16 C 5.912656 4.455301 3.799441 2.436312 1.391165 17 C 6.653409 5.246187 4.289713 2.824802 2.421802 18 C 6.234702 4.956341 3.765300 2.441726 2.789144 19 C 4.936015 3.753088 2.472903 1.407397 2.411303 20 H 4.944834 4.007111 2.660817 2.155742 3.397870 21 H 7.083471 5.885330 4.623270 3.421100 3.876011 22 H 7.732249 6.316615 5.376205 3.911354 3.405896 23 H 6.576590 5.124948 4.675890 3.416325 2.146774 24 H 4.208438 2.797216 2.772518 2.165609 1.086171 25 H 2.680711 2.093076 1.090784 2.162926 3.459236 26 H 2.175124 1.090306 2.109850 2.785573 2.795042 27 H 1.090369 2.175071 2.784695 4.239336 5.105301 28 H 2.093052 2.680749 3.834129 4.907768 5.176439 29 H 4.006792 4.944329 6.009163 7.132611 7.450786 30 H 5.885030 7.082976 8.091383 9.341195 9.802361 16 17 18 19 20 16 C 0.000000 17 C 1.398507 0.000000 18 C 2.412102 1.395310 0.000000 19 C 2.780363 2.416243 1.393482 0.000000 20 H 3.868112 3.399794 2.150984 1.087751 0.000000 21 H 3.400583 2.157051 1.086890 2.150700 2.471403 22 H 2.160486 1.086555 2.158604 3.402803 4.298808 23 H 1.086998 2.157734 3.398740 3.867340 4.955090 24 H 2.142244 3.399425 3.875156 3.402030 4.304017 25 H 4.598108 4.824581 4.006170 2.614359 2.335896 26 H 4.145048 5.170064 5.170482 4.161993 4.648073 27 H 6.462979 7.058372 6.472673 5.112548 4.924855 28 H 6.474876 7.399698 7.226146 6.086015 6.274299 29 H 8.704063 9.588470 9.357906 8.201751 8.258008 30 H 11.088522 11.906893 11.547224 10.315272 10.207265 21 22 23 24 25 21 H 0.000000 22 H 2.490670 0.000000 23 H 4.301751 2.488853 0.000000 24 H 4.962032 4.293503 2.457132 0.000000 25 H 4.668686 5.889530 5.559857 3.834601 0.000000 26 H 6.187815 6.185849 4.613929 2.175003 3.063095 27 H 7.224617 8.143750 7.212825 4.926926 2.592831 28 H 8.141410 8.413742 6.927506 4.613432 4.305052 29 H 10.207960 10.581681 9.123158 6.892473 6.271322 30 H 12.327233 12.922216 11.556867 9.281657 8.138190 26 27 28 29 30 26 H 0.000000 27 H 3.077576 0.000000 28 H 2.593292 3.063122 0.000000 29 H 4.925975 4.647460 2.336253 0.000000 30 H 7.225640 6.187187 4.668909 2.471393 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3060664 0.1464928 0.1421534 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0066419516 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003209 0.000443 0.000322 Rot= 1.000000 -0.000004 -0.000034 0.000074 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.108040266 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010252 0.000002866 -0.000006463 2 6 -0.000007890 0.000010427 -0.000013916 3 6 0.000008404 -0.000041904 -0.000014858 4 6 0.000003997 0.000017111 0.000031915 5 6 0.000002287 0.000006840 -0.000023299 6 6 -0.000001813 0.000006677 0.000016852 7 1 0.000001556 -0.000008208 -0.000000521 8 1 -0.000003787 -0.000000825 0.000003052 9 1 -0.000000517 -0.000003851 0.000000526 10 6 0.007704953 0.003488015 -0.000500903 11 6 -0.007781093 -0.007147208 0.001473942 12 6 -0.007613743 0.007115841 -0.002186043 13 6 0.007641643 -0.003464998 0.001224601 14 6 -0.000007394 0.000035912 0.000033974 15 6 -0.000005648 -0.000020829 -0.000020484 16 6 -0.000005578 0.000002816 0.000030988 17 6 0.000003151 0.000011716 -0.000022840 18 6 0.000005367 -0.000008173 0.000005737 19 6 0.000003859 -0.000020069 -0.000021989 20 1 0.000000679 0.000003612 0.000004331 21 1 0.000000355 0.000006037 0.000001790 22 1 0.000006203 0.000004007 0.000005566 23 1 0.000002715 -0.000003149 -0.000000217 24 1 -0.000007319 -0.000004375 -0.000005961 25 1 -0.000008000 -0.000001183 -0.000013661 26 1 0.000031101 -0.000007878 0.000098828 27 1 0.000041420 0.000027926 -0.000110256 28 1 -0.000002067 -0.000005368 0.000006480 29 1 -0.000001599 -0.000003023 -0.000000836 30 1 -0.000000990 0.000001239 0.000003668 ------------------------------------------------------------------- Cartesian Forces: Max 0.007781093 RMS 0.002030065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008878208 RMS 0.001041690 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.65D-05 DEPred=-6.02D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 9.9379D-01 3.0648D-01 Trust test= 9.38D-01 RLast= 1.02D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00186 0.01183 0.01786 0.01888 Eigenvalues --- 0.02001 0.02050 0.02054 0.02063 0.02106 Eigenvalues --- 0.02132 0.02141 0.02146 0.02162 0.02190 Eigenvalues --- 0.02242 0.02315 0.02330 0.02374 0.02478 Eigenvalues --- 0.02579 0.02632 0.02709 0.02773 0.02825 Eigenvalues --- 0.02885 0.12012 0.12739 0.13197 0.13556 Eigenvalues --- 0.14349 0.14823 0.15084 0.15527 0.15747 Eigenvalues --- 0.15936 0.15956 0.15990 0.16006 0.16084 Eigenvalues --- 0.16578 0.17577 0.20603 0.21445 0.21632 Eigenvalues --- 0.21960 0.21977 0.22265 0.22624 0.23368 Eigenvalues --- 0.24948 0.25703 0.33359 0.34121 0.34645 Eigenvalues --- 0.34859 0.35002 0.35060 0.35076 0.35120 Eigenvalues --- 0.35152 0.35167 0.35184 0.35205 0.35223 Eigenvalues --- 0.35266 0.35397 0.35491 0.36824 0.37988 Eigenvalues --- 0.39340 0.41648 0.42048 0.42353 0.42511 Eigenvalues --- 0.44650 0.45423 0.45701 0.46899 0.47046 Eigenvalues --- 0.47738 0.56664 0.599291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.50077158D-07 EMin= 1.39454216D-03 Quartic linear search produced a step of -0.05639. Iteration 1 RMS(Cart)= 0.00238868 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00001 0.00001 -0.00004 -0.00003 2.63325 R2 2.63676 0.00000 0.00000 0.00001 0.00001 2.63678 R3 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R4 2.65958 0.00002 -0.00001 0.00007 0.00006 2.65964 R5 2.05552 0.00000 0.00000 -0.00001 -0.00001 2.05551 R6 2.66262 -0.00002 -0.00002 -0.00007 -0.00009 2.66254 R7 2.77003 0.00001 0.00007 -0.00004 0.00003 2.77006 R8 2.62894 0.00001 0.00001 0.00005 0.00006 2.62900 R9 2.05253 0.00000 0.00000 0.00000 0.00001 2.05254 R10 2.64282 0.00000 0.00000 -0.00004 -0.00004 2.64278 R11 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R13 2.55029 0.00000 -0.00008 0.00008 0.00001 2.55030 R14 2.06133 0.00000 0.00000 0.00000 0.00000 2.06133 R15 2.76213 -0.00001 0.00032 -0.00041 -0.00009 2.76204 R16 2.06050 0.00001 0.00001 0.00002 0.00002 2.06052 R17 2.55032 0.00000 -0.00008 0.00006 -0.00002 2.55030 R18 2.06038 0.00002 0.00001 0.00005 0.00006 2.06044 R19 2.77000 0.00001 0.00007 0.00000 0.00007 2.77007 R20 2.06128 0.00001 0.00000 0.00003 0.00004 2.06132 R21 2.66270 -0.00003 -0.00002 -0.00006 -0.00008 2.66262 R22 2.65959 0.00000 -0.00001 0.00002 0.00001 2.65960 R23 2.62892 0.00001 0.00001 0.00003 0.00003 2.62895 R24 2.05257 0.00000 0.00000 -0.00002 -0.00002 2.05255 R25 2.64279 -0.00002 0.00000 -0.00006 -0.00006 2.64274 R26 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63675 0.00001 0.00000 0.00002 0.00002 2.63677 R28 2.05329 0.00001 0.00000 0.00002 0.00002 2.05331 R29 2.63330 0.00001 0.00001 0.00001 0.00002 2.63332 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R31 2.05555 0.00000 0.00000 -0.00002 -0.00002 2.05553 A1 2.09595 -0.00001 0.00000 -0.00005 -0.00006 2.09589 A2 2.08982 0.00000 0.00000 0.00002 0.00002 2.08985 A3 2.09741 0.00001 0.00001 0.00003 0.00004 2.09744 A4 2.11754 0.00000 0.00000 0.00001 0.00001 2.11755 A5 2.08901 0.00000 0.00000 0.00003 0.00003 2.08904 A6 2.07663 0.00000 0.00001 -0.00004 -0.00003 2.07659 A7 2.05563 0.00001 0.00001 0.00004 0.00005 2.05569 A8 2.07284 0.00000 0.00000 -0.00002 -0.00002 2.07282 A9 2.15470 0.00000 -0.00001 -0.00002 -0.00003 2.15468 A10 2.11057 -0.00001 0.00000 -0.00006 -0.00006 2.11051 A11 2.09191 0.00001 0.00000 0.00002 0.00002 2.09193 A12 2.08066 0.00000 0.00000 0.00004 0.00004 2.08070 A13 2.10279 0.00000 0.00000 0.00002 0.00001 2.10281 A14 2.08666 0.00000 0.00000 -0.00002 -0.00002 2.08664 A15 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A16 2.08385 0.00001 0.00000 0.00004 0.00005 2.08390 A17 2.10049 0.00000 0.00000 0.00002 0.00002 2.10052 A18 2.09883 -0.00001 0.00000 -0.00007 -0.00007 2.09876 A19 2.22537 -0.00001 -0.00003 -0.00006 -0.00009 2.22528 A20 2.00314 0.00001 -0.00001 0.00012 0.00011 2.00326 A21 2.05467 0.00000 0.00003 -0.00006 -0.00002 2.05465 A22 2.15735 0.00021 0.00008 -0.00001 0.00008 2.15743 A23 2.08263 0.00061 0.00019 -0.00095 -0.00075 2.08188 A24 2.02748 -0.00010 0.00002 0.00102 0.00106 2.02853 A25 2.15724 0.00027 0.00009 0.00023 0.00033 2.15758 A26 2.02763 -0.00015 0.00001 0.00074 0.00076 2.02839 A27 2.08263 0.00060 0.00020 -0.00092 -0.00071 2.08192 A28 2.22533 0.00000 0.00000 0.00014 0.00014 2.22547 A29 2.05473 -0.00001 0.00002 -0.00014 -0.00012 2.05461 A30 2.00312 0.00001 -0.00002 0.00000 -0.00002 2.00310 A31 2.15468 -0.00001 0.00000 0.00004 0.00004 2.15472 A32 2.07294 0.00000 -0.00002 -0.00007 -0.00008 2.07286 A33 2.05556 0.00001 0.00001 0.00003 0.00004 2.05560 A34 2.11058 0.00001 0.00000 0.00003 0.00003 2.11061 A35 2.09223 -0.00001 0.00000 -0.00002 -0.00002 2.09220 A36 2.08034 0.00001 0.00000 -0.00001 -0.00001 2.08033 A37 2.10285 -0.00001 -0.00001 -0.00005 -0.00006 2.10279 A38 2.08660 0.00000 0.00000 0.00001 0.00001 2.08661 A39 2.09373 0.00000 0.00000 0.00005 0.00005 2.09378 A40 2.08383 0.00001 0.00001 0.00004 0.00004 2.08387 A41 2.09885 -0.00001 0.00000 -0.00003 -0.00003 2.09882 A42 2.10050 0.00000 0.00000 -0.00001 -0.00001 2.10049 A43 2.09594 0.00000 -0.00001 0.00001 0.00000 2.09595 A44 2.09748 0.00000 0.00000 -0.00006 -0.00006 2.09742 A45 2.08976 0.00000 0.00001 0.00005 0.00006 2.08982 A46 2.11760 -0.00002 0.00000 -0.00005 -0.00006 2.11754 A47 2.07652 0.00001 0.00001 0.00005 0.00005 2.07657 A48 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 D1 -0.00347 0.00000 -0.00001 -0.00007 -0.00007 -0.00354 D2 -3.14084 0.00000 -0.00001 0.00004 0.00003 -3.14081 D3 3.13961 0.00000 0.00000 -0.00003 -0.00003 3.13958 D4 0.00223 0.00000 0.00000 0.00008 0.00007 0.00231 D5 -0.00190 0.00000 0.00000 -0.00007 -0.00007 -0.00197 D6 -3.13934 0.00000 0.00000 -0.00003 -0.00002 -3.13936 D7 3.13820 0.00000 -0.00001 -0.00010 -0.00011 3.13809 D8 0.00076 0.00000 0.00000 -0.00006 -0.00006 0.00070 D9 0.00766 0.00000 0.00002 0.00018 0.00020 0.00785 D10 -3.13079 0.00000 0.00000 0.00010 0.00010 -3.13069 D11 -3.13812 0.00000 0.00002 0.00007 0.00009 -3.13803 D12 0.00662 0.00000 0.00000 0.00000 0.00000 0.00661 D13 -0.00668 0.00000 -0.00002 -0.00015 -0.00018 -0.00686 D14 3.12429 0.00000 -0.00004 -0.00022 -0.00026 3.12403 D15 3.13161 0.00000 0.00000 -0.00008 -0.00008 3.13153 D16 -0.02060 0.00000 -0.00002 -0.00014 -0.00016 -0.02077 D17 3.03230 0.00000 -0.00021 -0.00239 -0.00260 3.02970 D18 -0.11327 0.00000 -0.00020 -0.00181 -0.00201 -0.11528 D19 -0.10595 -0.00001 -0.00023 -0.00247 -0.00270 -0.10866 D20 3.03166 0.00000 -0.00022 -0.00189 -0.00211 3.02955 D21 0.00155 0.00000 0.00002 0.00003 0.00004 0.00159 D22 3.13897 0.00000 0.00001 0.00011 0.00012 3.13909 D23 -3.12949 0.00000 0.00003 0.00009 0.00013 -3.12937 D24 0.00793 0.00000 0.00003 0.00018 0.00021 0.00814 D25 0.00284 0.00000 0.00000 0.00009 0.00009 0.00293 D26 3.14029 0.00000 -0.00001 0.00005 0.00004 3.14033 D27 -3.13456 0.00000 0.00001 0.00000 0.00001 -3.13456 D28 0.00289 0.00000 0.00000 -0.00004 -0.00004 0.00284 D29 -3.03161 -0.00224 -0.00113 -0.00010 -0.00123 -3.03284 D30 -0.08712 0.00223 0.00088 0.00040 0.00128 -0.08584 D31 0.11406 -0.00224 -0.00114 -0.00070 -0.00184 0.11222 D32 3.05855 0.00223 0.00087 -0.00019 0.00068 3.05923 D33 2.26195 0.00888 0.00000 0.00000 0.00000 2.26195 D34 -0.68856 0.00447 -0.00199 -0.00022 -0.00221 -0.69077 D35 -0.68825 0.00447 -0.00197 -0.00029 -0.00226 -0.69051 D36 2.64442 0.00006 -0.00396 -0.00051 -0.00446 2.63996 D37 -3.03226 -0.00223 -0.00112 0.00013 -0.00099 -3.03325 D38 0.11457 -0.00224 -0.00107 -0.00031 -0.00138 0.11319 D39 -0.08743 0.00223 0.00091 0.00053 0.00144 -0.08600 D40 3.05939 0.00223 0.00096 0.00009 0.00105 3.06044 D41 -0.10140 0.00000 0.00053 0.00114 0.00167 -0.09973 D42 3.03754 0.00000 0.00053 0.00131 0.00184 3.03939 D43 3.03509 0.00000 0.00048 0.00157 0.00205 3.03714 D44 -0.10915 0.00001 0.00048 0.00174 0.00222 -0.10693 D45 3.13275 0.00001 0.00003 0.00037 0.00040 3.13316 D46 -0.01946 0.00000 0.00007 0.00044 0.00051 -0.01895 D47 -0.00621 0.00000 0.00003 0.00020 0.00023 -0.00598 D48 3.12476 0.00000 0.00007 0.00027 0.00034 3.12509 D49 -3.13198 0.00000 -0.00004 -0.00028 -0.00032 -3.13230 D50 0.00605 0.00000 -0.00002 -0.00029 -0.00030 0.00575 D51 0.00711 0.00000 -0.00004 -0.00011 -0.00016 0.00696 D52 -3.13804 0.00000 -0.00002 -0.00012 -0.00014 -3.13818 D53 0.00152 0.00000 -0.00001 -0.00016 -0.00017 0.00135 D54 3.13922 0.00000 0.00000 -0.00013 -0.00013 3.13910 D55 -3.12952 0.00000 -0.00004 -0.00024 -0.00028 -3.12980 D56 0.00819 0.00000 -0.00003 -0.00020 -0.00024 0.00795 D57 0.00249 0.00000 -0.00001 0.00004 0.00003 0.00252 D58 3.14044 0.00000 -0.00001 -0.00001 -0.00001 3.14043 D59 -3.13520 0.00000 -0.00002 0.00001 -0.00001 -3.13521 D60 0.00275 0.00000 -0.00001 -0.00004 -0.00005 0.00270 D61 -0.00162 0.00000 0.00000 0.00004 0.00004 -0.00158 D62 3.13841 0.00000 0.00002 0.00011 0.00012 3.13853 D63 -3.13957 0.00000 0.00000 0.00009 0.00009 -3.13948 D64 0.00046 0.00000 0.00001 0.00016 0.00017 0.00063 D65 -0.00329 0.00000 0.00002 0.00000 0.00002 -0.00327 D66 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14129 D67 3.13986 0.00000 0.00001 -0.00007 -0.00006 3.13980 D68 0.00186 0.00000 -0.00001 -0.00006 -0.00007 0.00178 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011862 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-4.798618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621582 1.076385 -0.169321 2 6 0 0.750042 1.305987 1.199071 3 6 0 1.355921 0.359328 2.046171 4 6 0 1.839418 -0.828929 1.463569 5 6 0 1.712546 -1.058380 0.097292 6 6 0 1.101598 -0.108772 -0.727810 7 1 0 1.005552 -0.291351 -1.794608 8 1 0 2.095639 -1.981935 -0.329145 9 1 0 2.327679 -1.575355 2.083400 10 6 0 1.449120 0.652729 3.479335 11 6 0 1.880619 -0.168322 4.459642 12 6 0 1.816161 0.165223 5.881223 13 6 0 1.291628 -0.652867 6.817654 14 6 0 1.069298 -0.358759 8.236389 15 6 0 1.495523 0.831129 8.859105 16 6 0 1.247551 1.060367 10.208678 17 6 0 0.568797 0.109045 10.976803 18 6 0 0.143197 -1.077373 10.378306 19 6 0 0.392934 -1.306761 9.026703 20 1 0 0.058037 -2.233766 8.566607 21 1 0 -0.382899 -1.826635 10.964096 22 1 0 0.378048 0.291436 12.030829 23 1 0 1.588474 1.985220 10.666905 24 1 0 2.034194 1.579344 8.284860 25 1 0 0.995245 -1.655581 6.506892 26 1 0 2.050220 1.196951 6.145029 27 1 0 2.131592 -1.201553 4.218020 28 1 0 1.130501 1.656927 3.762065 29 1 0 0.372918 2.231791 1.627813 30 1 0 0.147542 1.824476 -0.799370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393454 0.000000 3 C 2.441686 1.407420 0.000000 4 C 2.789207 2.411341 1.408954 0.000000 5 C 2.412158 2.780388 2.436228 1.391207 0.000000 6 C 1.395322 2.416196 2.824671 2.421806 1.398501 7 H 2.158633 3.402776 3.911231 3.405883 2.160431 8 H 3.398781 3.867364 3.416259 2.146834 1.086998 9 H 3.875209 3.401926 2.165340 1.086158 2.142493 10 C 3.765235 2.472865 1.465854 2.531986 3.799407 11 C 4.955982 3.752747 2.525581 3.068314 4.455395 12 C 6.234286 4.935636 3.867443 4.528195 5.912850 13 C 7.228907 5.974856 4.878086 5.384914 6.745731 14 C 8.539089 7.238587 6.238316 6.832659 8.194396 15 C 9.073940 7.710859 6.830677 7.587359 8.965863 16 C 10.396872 9.026675 8.193272 8.966420 10.341442 17 C 11.188146 9.852389 8.968745 9.643438 11.001582 18 C 10.775897 9.503000 8.541620 9.078074 10.400118 19 C 9.502554 8.259892 7.240927 7.715027 9.029809 20 H 9.359013 8.203006 7.136156 7.456544 8.709089 21 H 11.549436 10.317586 9.345122 9.807860 11.093625 22 H 12.227801 10.885526 10.032658 10.726500 12.083550 23 H 10.917172 9.529124 8.775799 9.627243 10.999800 24 H 8.586129 7.206398 6.392944 7.236555 8.607979 25 H 7.223232 6.083089 4.907950 5.179874 6.477202 26 H 6.475072 5.115159 4.240789 5.105359 6.463409 27 H 5.168935 4.160587 2.784769 2.794855 4.144453 28 H 4.006472 2.614736 2.163069 3.459064 4.598067 29 H 2.150927 1.087730 2.155791 3.397882 3.868116 30 H 1.086884 2.150721 3.421103 3.876067 3.400603 6 7 8 9 10 6 C 0.000000 7 H 1.086563 0.000000 8 H 2.157728 2.488764 0.000000 9 H 3.399564 4.293673 2.457544 0.000000 10 C 4.289606 5.376106 4.675891 2.772157 0.000000 11 C 5.245957 6.316369 5.125222 2.797522 1.349562 12 C 6.653194 7.732007 6.577011 4.208886 2.478195 13 C 7.567442 8.624593 7.313658 4.933310 3.588002 14 C 8.967741 10.031426 8.778180 6.397101 4.878210 15 C 9.640929 10.723882 9.627949 7.238358 5.382927 16 C 10.999771 12.081580 11.000935 8.610102 6.744691 17 C 11.718757 12.785148 11.598616 9.220818 7.568526 18 C 11.189393 12.228709 10.921527 8.592171 7.231493 19 C 9.853320 10.886099 9.533466 7.212825 5.977326 20 H 9.591184 10.584212 9.129603 6.900490 6.012263 21 H 11.910308 12.925534 11.563069 9.288549 8.094763 22 H 12.785404 13.851935 12.684135 10.307149 8.625879 23 H 11.595748 12.681162 11.700797 9.322053 7.311369 24 H 9.216707 10.303072 9.321350 6.963933 4.928894 25 H 7.398976 8.412856 6.931723 4.620509 3.834110 26 H 7.059795 8.145195 7.212649 4.925392 2.786292 27 H 5.168780 6.184507 4.613783 2.175955 2.109451 28 H 4.824676 5.889653 5.559749 3.833901 1.090811 29 H 3.399731 4.298772 4.955092 4.303836 2.660785 30 H 2.157034 2.490664 4.301740 4.962077 4.623247 11 12 13 14 15 11 C 0.000000 12 C 1.461609 0.000000 13 C 2.478289 1.349559 0.000000 14 C 3.867599 2.525701 1.465857 0.000000 15 C 4.527966 3.068227 2.532062 1.408999 0.000000 16 C 5.912856 4.455498 3.799494 2.436313 1.391182 17 C 6.653661 5.246333 4.289698 2.824750 2.421750 18 C 6.235029 4.956471 3.765280 2.441696 2.789111 19 C 4.936325 3.753180 2.472878 1.407400 2.411300 20 H 4.945203 4.007173 2.660794 2.155770 3.397867 21 H 7.083886 5.885487 4.623283 3.421100 3.875973 22 H 7.732527 6.316783 5.376200 3.911312 3.405856 23 H 6.576717 5.125132 4.675933 3.416313 2.146790 24 H 4.208351 2.797275 2.772519 2.165553 1.086163 25 H 2.680869 2.093010 1.090803 2.162958 3.459322 26 H 2.175607 1.090340 2.109434 2.785001 2.794230 27 H 1.090382 2.175734 2.786520 4.240997 5.106471 28 H 2.093042 2.680698 3.833763 4.907781 5.176389 29 H 4.006614 4.944203 6.008304 7.132262 7.450749 30 H 5.884896 7.082918 8.091058 9.341364 9.802547 16 17 18 19 20 16 C 0.000000 17 C 1.398477 0.000000 18 C 2.412116 1.395321 0.000000 19 C 2.780419 2.416262 1.393491 0.000000 20 H 3.868159 3.399806 2.150987 1.087742 0.000000 21 H 3.400559 2.157022 1.086886 2.150738 2.471463 22 H 2.160446 1.086565 2.158617 3.402826 4.298823 23 H 1.086993 2.157733 3.398763 3.867392 4.955131 24 H 2.142247 3.399371 3.875117 3.402010 4.303997 25 H 4.598179 4.824506 4.006014 2.614173 2.335612 26 H 4.144415 5.169545 5.170099 4.161637 4.647866 27 H 6.464193 7.059826 6.474431 5.114435 4.926998 28 H 6.475215 7.400263 7.226743 6.086368 6.274655 29 H 8.704507 9.588953 9.358122 8.201544 8.257554 30 H 11.089229 11.907914 11.548211 10.315841 10.207785 21 22 23 24 25 21 H 0.000000 22 H 2.490619 0.000000 23 H 4.301729 2.488840 0.000000 24 H 4.961989 4.293462 2.457140 0.000000 25 H 4.668533 5.889455 5.559951 3.834752 0.000000 26 H 6.187532 6.185367 4.613235 2.173789 3.062818 27 H 7.226544 8.145178 7.213780 4.927683 2.595451 28 H 8.142164 8.414465 6.927794 4.612847 4.304077 29 H 10.208244 10.582426 9.123790 6.892154 6.269318 30 H 12.328467 12.923519 11.557576 9.281313 8.137006 26 27 28 29 30 26 H 0.000000 27 H 3.077792 0.000000 28 H 2.595376 3.062839 0.000000 29 H 4.928435 4.646498 2.336542 0.000000 30 H 7.227630 6.186073 4.669150 2.471420 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3079965 0.1464545 0.1421254 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9869481717 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000067 -0.000157 -0.000071 Rot= 1.000000 0.000003 0.000014 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.108040727 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001934 -0.000004394 -0.000002777 2 6 0.000003088 -0.000000862 0.000005527 3 6 -0.000003890 -0.000001800 -0.000012956 4 6 -0.000001301 0.000004971 0.000000055 5 6 -0.000001659 -0.000004021 0.000003936 6 6 -0.000001837 0.000002984 -0.000001525 7 1 0.000001266 -0.000002648 0.000000730 8 1 0.000001432 -0.000000201 -0.000001090 9 1 0.000000923 -0.000002628 -0.000002892 10 6 0.007648097 0.003479947 -0.000442806 11 6 -0.007681965 -0.007032863 0.001276309 12 6 -0.007504733 0.007066424 -0.001972243 13 6 0.007550559 -0.003511457 0.001152552 14 6 0.000003111 0.000002166 0.000004760 15 6 0.000003977 -0.000003190 -0.000002597 16 6 -0.000000872 0.000002850 -0.000001369 17 6 -0.000000479 -0.000003724 0.000001809 18 6 0.000002251 0.000002295 0.000001967 19 6 -0.000001978 0.000000001 0.000001180 20 1 0.000003469 -0.000000386 0.000000252 21 1 0.000001785 -0.000000839 -0.000000532 22 1 0.000002798 0.000001636 -0.000000154 23 1 -0.000001193 0.000000572 0.000001265 24 1 -0.000000369 0.000001729 -0.000001985 25 1 0.000001963 0.000000563 0.000005116 26 1 -0.000005111 0.000002465 -0.000013363 27 1 -0.000007672 0.000003268 0.000006443 28 1 -0.000004302 -0.000002857 -0.000006666 29 1 -0.000002273 -0.000000001 -0.000001096 30 1 -0.000003148 0.000000000 0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007681965 RMS 0.002004766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008834038 RMS 0.001036136 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.60D-07 DEPred=-4.80D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 9.23D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00186 0.01208 0.01786 0.01888 Eigenvalues --- 0.02001 0.02049 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02146 0.02164 0.02190 Eigenvalues --- 0.02242 0.02315 0.02330 0.02377 0.02481 Eigenvalues --- 0.02579 0.02632 0.02709 0.02780 0.02825 Eigenvalues --- 0.02884 0.12198 0.12756 0.13090 0.13557 Eigenvalues --- 0.14354 0.14799 0.15142 0.15528 0.15747 Eigenvalues --- 0.15936 0.15957 0.15988 0.16006 0.16095 Eigenvalues --- 0.16580 0.17501 0.20628 0.21373 0.21635 Eigenvalues --- 0.21949 0.21981 0.22266 0.22622 0.23366 Eigenvalues --- 0.24913 0.25671 0.33324 0.34092 0.34647 Eigenvalues --- 0.34859 0.34998 0.35060 0.35078 0.35132 Eigenvalues --- 0.35152 0.35169 0.35185 0.35205 0.35225 Eigenvalues --- 0.35266 0.35398 0.35490 0.36835 0.37988 Eigenvalues --- 0.39346 0.41649 0.42047 0.42354 0.42506 Eigenvalues --- 0.44650 0.45425 0.45701 0.46901 0.47052 Eigenvalues --- 0.47737 0.56664 0.599351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.99240584D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91878 0.08122 Iteration 1 RMS(Cart)= 0.00015359 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00000 0.00000 0.00001 0.00001 2.63326 R2 2.63678 0.00000 0.00000 0.00000 0.00000 2.63677 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65964 0.00000 0.00000 -0.00001 -0.00001 2.65963 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66254 0.00000 0.00001 0.00000 0.00001 2.66254 R7 2.77006 0.00001 0.00000 0.00003 0.00003 2.77009 R8 2.62900 0.00000 -0.00001 0.00000 -0.00001 2.62899 R9 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R10 2.64278 0.00000 0.00000 0.00000 0.00001 2.64279 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55030 0.00000 0.00000 0.00000 0.00000 2.55030 R14 2.06133 0.00000 0.00000 -0.00001 -0.00001 2.06133 R15 2.76204 0.00001 0.00001 0.00002 0.00003 2.76207 R16 2.06052 -0.00001 0.00000 -0.00002 -0.00002 2.06051 R17 2.55030 0.00000 0.00000 -0.00001 -0.00001 2.55029 R18 2.06044 0.00000 -0.00001 0.00000 -0.00001 2.06044 R19 2.77007 0.00000 -0.00001 0.00002 0.00001 2.77008 R20 2.06132 0.00000 0.00000 0.00000 -0.00001 2.06131 R21 2.66262 0.00000 0.00001 -0.00001 0.00000 2.66262 R22 2.65960 0.00000 0.00000 0.00000 0.00000 2.65960 R23 2.62895 0.00000 0.00000 0.00001 0.00000 2.62896 R24 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R25 2.64274 0.00000 0.00000 0.00000 0.00000 2.64274 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63677 0.00000 0.00000 0.00000 0.00000 2.63677 R28 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09589 0.00000 0.00000 0.00000 0.00000 2.09590 A2 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08982 A3 2.09744 0.00000 0.00000 0.00002 0.00002 2.09746 A4 2.11755 0.00000 0.00000 0.00000 0.00000 2.11755 A5 2.08904 0.00000 0.00000 -0.00001 -0.00001 2.08903 A6 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 A7 2.05569 0.00000 0.00000 0.00000 0.00000 2.05568 A8 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A9 2.15468 0.00000 0.00000 0.00000 0.00001 2.15468 A10 2.11051 0.00000 0.00000 0.00000 0.00001 2.11052 A11 2.09193 0.00000 0.00000 0.00002 0.00002 2.09195 A12 2.08070 -0.00001 0.00000 -0.00003 -0.00003 2.08067 A13 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A14 2.08664 0.00000 0.00000 0.00000 0.00001 2.08664 A15 2.09373 0.00000 0.00000 0.00000 -0.00001 2.09373 A16 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A17 2.10052 0.00000 0.00000 0.00003 0.00002 2.10054 A18 2.09876 0.00000 0.00001 -0.00002 -0.00002 2.09874 A19 2.22528 -0.00001 0.00001 -0.00004 -0.00003 2.22525 A20 2.00326 0.00000 -0.00001 -0.00002 -0.00003 2.00323 A21 2.05465 0.00001 0.00000 0.00006 0.00006 2.05471 A22 2.15743 0.00021 -0.00001 -0.00002 -0.00003 2.15740 A23 2.08188 0.00071 0.00006 -0.00001 0.00005 2.08193 A24 2.02853 -0.00022 -0.00009 0.00004 -0.00005 2.02849 A25 2.15758 0.00023 -0.00003 0.00009 0.00007 2.15764 A26 2.02839 -0.00023 -0.00006 -0.00008 -0.00015 2.02825 A27 2.08192 0.00071 0.00006 -0.00001 0.00004 2.08196 A28 2.22547 -0.00001 -0.00001 -0.00004 -0.00005 2.22542 A29 2.05461 0.00001 0.00001 0.00005 0.00005 2.05467 A30 2.00310 0.00000 0.00000 0.00000 0.00000 2.00309 A31 2.15472 0.00000 0.00000 -0.00002 -0.00002 2.15470 A32 2.07286 0.00000 0.00001 0.00001 0.00001 2.07287 A33 2.05560 0.00000 0.00000 0.00001 0.00001 2.05561 A34 2.11061 0.00000 0.00000 0.00000 -0.00001 2.11060 A35 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09220 A36 2.08033 0.00000 0.00000 0.00001 0.00001 2.08034 A37 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A38 2.08661 0.00000 0.00000 0.00001 0.00001 2.08662 A39 2.09378 0.00000 0.00000 -0.00001 -0.00002 2.09377 A40 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A41 2.09882 0.00000 0.00000 -0.00002 -0.00002 2.09880 A42 2.10049 0.00000 0.00000 0.00001 0.00001 2.10050 A43 2.09595 0.00000 0.00000 0.00000 0.00000 2.09594 A44 2.09742 0.00000 0.00000 0.00000 0.00001 2.09743 A45 2.08982 0.00000 0.00000 0.00000 -0.00001 2.08981 A46 2.11754 0.00000 0.00000 -0.00001 0.00000 2.11754 A47 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 A48 2.08907 0.00000 0.00000 0.00001 0.00001 2.08907 D1 -0.00354 0.00000 0.00001 -0.00004 -0.00003 -0.00357 D2 -3.14081 0.00000 0.00000 -0.00002 -0.00002 -3.14083 D3 3.13958 0.00000 0.00000 -0.00001 -0.00001 3.13957 D4 0.00231 0.00000 -0.00001 0.00001 0.00000 0.00230 D5 -0.00197 0.00000 0.00001 0.00004 0.00004 -0.00193 D6 -3.13936 0.00000 0.00000 0.00004 0.00004 -3.13932 D7 3.13809 0.00000 0.00001 0.00001 0.00002 3.13811 D8 0.00070 0.00000 0.00001 0.00002 0.00002 0.00072 D9 0.00785 0.00000 -0.00002 0.00002 0.00000 0.00786 D10 -3.13069 0.00000 -0.00001 -0.00001 -0.00002 -3.13071 D11 -3.13803 0.00000 -0.00001 0.00000 -0.00001 -3.13804 D12 0.00661 0.00000 0.00000 -0.00003 -0.00003 0.00658 D13 -0.00686 0.00000 0.00001 0.00000 0.00001 -0.00685 D14 3.12403 0.00000 0.00002 0.00000 0.00002 3.12405 D15 3.13153 0.00000 0.00001 0.00003 0.00004 3.13157 D16 -0.02077 0.00000 0.00001 0.00003 0.00004 -0.02073 D17 3.02970 0.00000 0.00021 0.00004 0.00025 3.02995 D18 -0.11528 0.00000 0.00016 0.00005 0.00022 -0.11506 D19 -0.10866 0.00000 0.00022 0.00000 0.00022 -0.10843 D20 3.02955 0.00000 0.00017 0.00002 0.00019 3.02974 D21 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D22 3.13909 0.00000 -0.00001 -0.00003 -0.00004 3.13906 D23 -3.12937 0.00000 -0.00001 0.00000 -0.00001 -3.12937 D24 0.00814 0.00000 -0.00002 -0.00003 -0.00004 0.00810 D25 0.00293 0.00000 -0.00001 -0.00002 -0.00002 0.00291 D26 3.14033 0.00000 0.00000 -0.00002 -0.00002 3.14031 D27 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 D28 0.00284 0.00000 0.00000 0.00001 0.00001 0.00285 D29 -3.03284 -0.00220 0.00010 -0.00008 0.00002 -3.03282 D30 -0.08584 0.00220 -0.00010 -0.00006 -0.00016 -0.08600 D31 0.11222 -0.00220 0.00015 -0.00010 0.00005 0.11228 D32 3.05923 0.00220 -0.00006 -0.00007 -0.00013 3.05910 D33 2.26195 0.00883 0.00000 0.00000 0.00000 2.26195 D34 -0.69077 0.00447 0.00018 0.00003 0.00021 -0.69056 D35 -0.69051 0.00447 0.00018 -0.00001 0.00017 -0.69034 D36 2.63996 0.00010 0.00036 0.00001 0.00038 2.64034 D37 -3.03325 -0.00220 0.00008 -0.00007 0.00002 -3.03323 D38 0.11319 -0.00220 0.00011 -0.00001 0.00011 0.11330 D39 -0.08600 0.00220 -0.00012 -0.00010 -0.00022 -0.08621 D40 3.06044 0.00220 -0.00009 -0.00004 -0.00013 3.06032 D41 -0.09973 0.00000 -0.00014 -0.00007 -0.00021 -0.09994 D42 3.03939 0.00000 -0.00015 -0.00005 -0.00020 3.03918 D43 3.03714 0.00000 -0.00017 -0.00013 -0.00030 3.03684 D44 -0.10693 0.00000 -0.00018 -0.00011 -0.00029 -0.10722 D45 3.13316 0.00000 -0.00003 0.00000 -0.00003 3.13312 D46 -0.01895 0.00000 -0.00004 0.00004 -0.00001 -0.01896 D47 -0.00598 0.00000 -0.00002 -0.00002 -0.00004 -0.00602 D48 3.12509 0.00000 -0.00003 0.00002 -0.00001 3.12508 D49 -3.13230 0.00000 0.00003 -0.00003 0.00000 -3.13230 D50 0.00575 0.00000 0.00002 0.00001 0.00003 0.00578 D51 0.00696 0.00000 0.00001 -0.00001 0.00001 0.00696 D52 -3.13818 0.00000 0.00001 0.00003 0.00004 -3.13814 D53 0.00135 0.00000 0.00001 0.00004 0.00005 0.00140 D54 3.13910 0.00000 0.00001 0.00001 0.00002 3.13912 D55 -3.12980 0.00000 0.00002 0.00000 0.00003 -3.12977 D56 0.00795 0.00000 0.00002 -0.00002 0.00000 0.00795 D57 0.00252 0.00000 0.00000 -0.00003 -0.00003 0.00249 D58 3.14043 0.00000 0.00000 -0.00004 -0.00004 3.14039 D59 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D60 0.00270 0.00000 0.00000 -0.00001 -0.00001 0.00269 D61 -0.00158 0.00000 0.00000 0.00001 0.00000 -0.00157 D62 3.13853 0.00000 -0.00001 0.00001 0.00000 3.13853 D63 -3.13948 0.00000 -0.00001 0.00001 0.00001 -3.13948 D64 0.00063 0.00000 -0.00001 0.00002 0.00000 0.00063 D65 -0.00327 0.00000 0.00000 0.00001 0.00001 -0.00326 D66 -3.14129 0.00000 0.00000 -0.00002 -0.00002 -3.14131 D67 3.13980 0.00000 0.00000 0.00001 0.00001 3.13982 D68 0.00178 0.00000 0.00001 -0.00003 -0.00002 0.00176 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.067495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4074 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.409 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4659 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3496 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4616 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0904 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3496 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0903 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4659 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.409 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4074 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0859 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7393 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1747 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3265 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6931 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.98 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7821 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7638 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4539 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9233 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8587 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2152 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.482 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5556 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.962 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3986 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3508 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2501 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4989 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7781 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7228 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6116 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2831 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.2264 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.62 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.2183 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.2851 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.5099 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7207 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7689 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4566 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.766 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7772 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9288 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8745 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.194 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4808 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5539 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9649 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.397 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2535 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3492 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0888 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1735 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7377 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3261 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9788 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2028 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9554 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8846 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1321 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1128 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8723 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7993 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0399 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.45 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3753 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7958 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3789 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3931 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.9936 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4234 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.19 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.5892 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.6048 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.2255 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.5804 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0911 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8568 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.2995 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4662 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.168 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9277 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5968 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1629 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -173.7691 -DE/DX = -0.0022 ! ! D30 D(3,10,11,27) -4.9183 -DE/DX = 0.0022 ! ! D31 D(28,10,11,12) 6.43 -DE/DX = -0.0022 ! ! D32 D(28,10,11,27) 175.2808 -DE/DX = 0.0022 ! ! D33 D(10,11,12,13) 129.6 -DE/DX = 0.0088 ! ! D34 D(10,11,12,26) -39.5781 -DE/DX = 0.0045 ! ! D35 D(27,11,12,13) -39.5633 -DE/DX = 0.0045 ! ! D36 D(27,11,12,26) 151.2586 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -173.7922 -DE/DX = -0.0022 ! ! D38 D(11,12,13,25) 6.4854 -DE/DX = -0.0022 ! ! D39 D(26,12,13,14) -4.9272 -DE/DX = 0.0022 ! ! D40 D(26,12,13,25) 175.3504 -DE/DX = 0.0022 ! ! D41 D(12,13,14,15) -5.714 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.144 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.0154 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.1266 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5166 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.086 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3427 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.0547 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4676 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3292 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3985 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8047 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0773 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.857 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3241 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4555 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1445 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9335 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6342 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1547 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0903 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8246 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.879 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0358 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1872 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9826 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8975 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01861299 RMS(Int)= 0.00368627 Iteration 2 RMS(Cart)= 0.00015876 RMS(Int)= 0.00368572 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00368572 Iteration 1 RMS(Cart)= 0.00939320 RMS(Int)= 0.00186582 Iteration 2 RMS(Cart)= 0.00474919 RMS(Int)= 0.00208619 Iteration 3 RMS(Cart)= 0.00240388 RMS(Int)= 0.00233599 Iteration 4 RMS(Cart)= 0.00121747 RMS(Int)= 0.00248732 Iteration 5 RMS(Cart)= 0.00061679 RMS(Int)= 0.00256911 Iteration 6 RMS(Cart)= 0.00031252 RMS(Int)= 0.00261172 Iteration 7 RMS(Cart)= 0.00015836 RMS(Int)= 0.00263360 Iteration 8 RMS(Cart)= 0.00008025 RMS(Int)= 0.00264476 Iteration 9 RMS(Cart)= 0.00004067 RMS(Int)= 0.00265043 Iteration 10 RMS(Cart)= 0.00002061 RMS(Int)= 0.00265331 Iteration 11 RMS(Cart)= 0.00001044 RMS(Int)= 0.00265477 Iteration 12 RMS(Cart)= 0.00000529 RMS(Int)= 0.00265551 Iteration 13 RMS(Cart)= 0.00000268 RMS(Int)= 0.00265588 Iteration 14 RMS(Cart)= 0.00000136 RMS(Int)= 0.00265607 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.00265617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666536 1.091088 -0.193375 2 6 0 0.775545 1.319714 1.176883 3 6 0 1.348139 0.362462 2.035212 4 6 0 1.818645 -0.835600 1.462098 5 6 0 1.711211 -1.064096 0.093990 6 6 0 1.133230 -0.103762 -0.742443 7 1 0 1.052322 -0.285662 -1.810621 8 1 0 2.083775 -1.995369 -0.324953 9 1 0 2.281489 -1.590664 2.090957 10 6 0 1.422027 0.655647 3.469572 11 6 0 1.820666 -0.172438 4.457894 12 6 0 1.756244 0.169515 5.877494 13 6 0 1.263941 -0.655869 6.825005 14 6 0 1.060663 -0.361980 8.246658 15 6 0 1.474836 0.837623 8.858796 16 6 0 1.245939 1.066000 10.211895 17 6 0 0.598909 0.104107 10.994179 18 6 0 0.185735 -1.091952 10.406236 19 6 0 0.416329 -1.320437 9.051071 20 1 0 0.091294 -2.255005 8.599259 21 1 0 -0.315711 -1.849437 11.003025 22 1 0 0.423033 0.285882 12.050904 23 1 0 1.577019 1.998516 10.661752 24 1 0 1.989094 1.594312 8.273322 25 1 0 0.981688 -1.665044 6.522073 26 1 0 1.990084 1.203240 6.133562 27 1 0 2.071106 -1.207539 4.223878 28 1 0 1.117824 1.666096 3.745863 29 1 0 0.408971 2.253138 1.598214 30 1 0 0.218095 1.847516 -0.832202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393470 0.000000 3 C 2.441737 1.407454 0.000000 4 C 2.789279 2.411387 1.408967 0.000000 5 C 2.412208 2.780410 2.436233 1.391213 0.000000 6 C 1.395330 2.416203 2.824698 2.421856 1.398544 7 H 2.158647 3.402796 3.911266 3.405932 2.160471 8 H 3.398838 3.867396 3.416271 2.146837 1.087008 9 H 3.875312 3.402014 2.165398 1.086190 2.142514 10 C 3.765309 2.472923 1.465880 2.532010 3.799434 11 C 4.956089 3.752842 2.525626 3.068318 4.455411 12 C 6.236362 4.937659 3.868709 4.528782 5.913776 13 C 7.257162 6.003560 4.897571 5.394512 6.758199 14 C 8.573266 7.272627 6.260153 6.843179 8.208664 15 C 9.091721 7.728726 6.841281 7.591378 8.971858 16 C 10.421419 9.050805 8.207530 8.972347 10.350159 17 C 11.231210 9.893847 8.993953 9.655639 11.018895 18 C 10.832756 9.557456 8.575579 9.095588 10.424504 19 C 9.557083 8.312778 7.274799 7.732662 9.053824 20 H 9.425373 8.266709 7.177570 7.479139 8.739679 21 H 11.617696 10.382072 9.385231 9.829172 11.123498 22 H 12.273142 10.928742 10.058616 10.739099 12.101637 23 H 10.930974 9.542844 8.783294 9.629342 11.003417 24 H 8.584134 7.204689 6.390797 7.233691 8.604988 25 H 7.265867 6.125548 4.937306 5.195365 6.497199 26 H 6.464866 5.104639 4.232668 5.099886 6.457168 27 H 5.173841 4.165293 2.788879 2.798125 4.148021 28 H 4.006481 2.614726 2.163061 3.459077 4.598068 29 H 2.150927 1.087739 2.155844 3.397942 3.868147 30 H 1.086914 2.150755 3.421177 3.876169 3.400693 6 7 8 9 10 6 C 0.000000 7 H 1.086571 0.000000 8 H 2.157779 2.488815 0.000000 9 H 3.399637 4.293738 2.457539 0.000000 10 C 4.289659 5.376168 4.675918 2.772213 0.000000 11 C 5.246026 6.316442 5.125224 2.797519 1.349599 12 C 6.654803 7.733680 6.577564 4.208560 2.479136 13 C 7.588687 8.646147 7.320402 4.931577 3.606105 14 C 8.993102 10.057571 8.785626 6.394742 4.897622 15 C 9.653326 10.736701 9.630052 7.235393 5.392555 16 C 11.017194 12.099808 11.004504 8.606965 6.757094 17 C 11.750618 12.818752 11.607557 9.217954 7.589561 18 C 11.232423 12.274065 10.935133 8.589806 7.259465 19 C 9.894805 10.929391 9.547028 7.210758 6.005786 20 H 9.642659 10.638020 9.147620 6.899007 6.046192 21 H 11.962560 12.981002 11.580238 9.286407 8.126998 22 H 12.818967 13.887567 12.693463 10.304165 8.647194 23 H 11.604835 12.690660 11.701094 9.318638 7.318113 24 H 9.214119 10.300376 9.317999 6.960690 4.927339 25 H 7.431942 8.446388 6.943016 4.618420 3.859698 26 H 7.051376 8.136724 7.207794 4.922751 2.778380 27 H 5.173228 6.188938 4.616568 2.177245 2.112284 28 H 4.824679 5.889665 5.559759 3.833968 1.090818 29 H 3.399736 4.298786 4.955134 4.303944 2.660872 30 H 2.157085 2.490721 4.301840 4.962211 4.623339 11 12 13 14 15 11 C 0.000000 12 C 1.461625 0.000000 13 C 2.479287 1.349592 0.000000 14 C 3.868884 2.525719 1.465875 0.000000 15 C 4.528550 3.068179 2.532056 1.409007 0.000000 16 C 5.913761 4.455460 3.799498 2.436311 1.391195 17 C 6.655238 5.246348 4.289738 2.824770 2.421808 18 C 6.237090 4.956542 3.765357 2.441749 2.789196 19 C 4.938355 3.753255 2.472947 1.407440 2.411355 20 H 4.947598 4.007289 2.660886 2.155817 3.397926 21 H 7.086267 5.885595 4.623392 3.421183 3.876089 22 H 7.734160 6.316801 5.376248 3.911340 3.405915 23 H 6.577254 5.125085 4.675940 3.416321 2.146803 24 H 4.208000 2.797187 2.772506 2.165589 1.086195 25 H 2.681902 2.093091 1.090811 2.162962 3.459309 26 H 2.174640 1.090339 2.112265 2.789070 2.797509 27 H 1.090375 2.174825 2.778797 4.233051 5.101048 28 H 2.093127 2.681639 3.859273 4.936954 5.191908 29 H 4.006753 4.946602 6.042569 7.173936 7.473675 30 H 5.885029 7.085310 8.123641 9.381764 9.824191 16 17 18 19 20 16 C 0.000000 17 C 1.398519 0.000000 18 C 2.412168 1.395330 0.000000 19 C 2.780440 2.416264 1.393503 0.000000 20 H 3.868187 3.399813 2.150995 1.087750 0.000000 21 H 3.400648 2.157067 1.086917 2.150778 2.471483 22 H 2.160488 1.086573 2.158626 3.402837 4.298838 23 H 1.087002 2.157775 3.398816 3.867421 4.955169 24 H 2.142302 3.399469 3.875234 3.402094 4.304082 25 H 4.598175 4.824536 4.006083 2.614233 2.335713 26 H 4.147937 5.173882 5.174874 4.166234 4.652368 27 H 6.458036 7.051578 6.464483 5.104197 4.915363 28 H 6.495083 7.432844 7.268851 6.128353 6.323310 29 H 8.735291 9.640466 9.424475 8.265324 8.333001 30 H 11.119321 11.960259 11.616541 10.380478 10.285875 21 22 23 24 25 21 H 0.000000 22 H 2.490659 0.000000 23 H 4.301817 2.488883 0.000000 24 H 4.962137 4.293560 2.457190 0.000000 25 H 4.668637 5.889497 5.559949 3.834729 0.000000 26 H 6.192511 6.189679 4.616014 2.175203 3.065104 27 H 7.215661 8.136878 7.208962 4.924946 2.584152 28 H 8.190262 8.447569 6.939084 4.611090 4.338476 29 H 10.286241 10.636212 9.142040 6.891147 6.318588 30 H 12.410681 12.979026 11.574993 9.279608 8.185751 26 27 28 29 30 26 H 0.000000 27 H 3.076575 0.000000 28 H 2.583831 3.065130 0.000000 29 H 4.916461 4.651139 2.336555 0.000000 30 H 7.216434 6.191200 4.669165 2.471413 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3477077 0.1458559 0.1412016 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4905392111 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003229 0.002829 -0.000136 Rot= 1.000000 -0.000146 -0.000001 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109107785 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006981 0.000026248 0.000019260 2 6 0.000004350 0.000000161 -0.000050385 3 6 -0.000091307 0.000042622 0.000137957 4 6 0.000027168 -0.000034956 -0.000014347 5 6 0.000002921 0.000017889 0.000008068 6 6 0.000002941 -0.000017797 0.000006744 7 1 -0.000002422 -0.000005269 0.000007999 8 1 -0.000001917 0.000007150 -0.000001519 9 1 -0.000041217 0.000007601 -0.000004830 10 6 0.007216997 0.003021173 -0.000596524 11 6 -0.006283537 -0.005888079 0.002265099 12 6 -0.006045515 0.005909579 -0.002829666 13 6 0.007131787 -0.003051355 0.001268105 14 6 -0.000073483 -0.000027856 -0.000157413 15 6 0.000022837 0.000017611 0.000020856 16 6 0.000012483 -0.000017465 -0.000003894 17 6 -0.000000688 0.000013048 -0.000003053 18 6 0.000008361 -0.000018438 -0.000019825 19 6 -0.000005159 -0.000001952 0.000046983 20 1 -0.000005316 0.000009936 -0.000004081 21 1 0.000010513 0.000015740 -0.000011983 22 1 0.000000984 0.000004360 -0.000008104 23 1 -0.000003536 -0.000005838 0.000000645 24 1 -0.000034586 -0.000003333 0.000009040 25 1 -0.000085111 0.000074749 -0.000059275 26 1 -0.000840106 0.000084094 0.000063036 27 1 -0.000836265 -0.000073137 -0.000155215 28 1 -0.000094740 -0.000079464 0.000052835 29 1 -0.000011669 -0.000010948 0.000001983 30 1 0.000008253 -0.000016074 0.000011503 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216997 RMS 0.001775348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007939676 RMS 0.000941313 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00186 0.01208 0.01786 0.01888 Eigenvalues --- 0.02001 0.02042 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02146 0.02164 0.02189 Eigenvalues --- 0.02242 0.02314 0.02330 0.02377 0.02481 Eigenvalues --- 0.02577 0.02630 0.02709 0.02779 0.02825 Eigenvalues --- 0.02878 0.12210 0.12762 0.13109 0.13560 Eigenvalues --- 0.14366 0.14801 0.15149 0.15529 0.15747 Eigenvalues --- 0.15936 0.15957 0.15988 0.16006 0.16095 Eigenvalues --- 0.16581 0.17498 0.20627 0.21373 0.21635 Eigenvalues --- 0.21949 0.21980 0.22266 0.22622 0.23366 Eigenvalues --- 0.24913 0.25671 0.33324 0.34093 0.34647 Eigenvalues --- 0.34859 0.34997 0.35060 0.35078 0.35132 Eigenvalues --- 0.35152 0.35169 0.35185 0.35205 0.35225 Eigenvalues --- 0.35266 0.35398 0.35490 0.36838 0.37988 Eigenvalues --- 0.39347 0.41649 0.42047 0.42354 0.42506 Eigenvalues --- 0.44650 0.45425 0.45701 0.46901 0.47052 Eigenvalues --- 0.47737 0.56664 0.599351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.81405096D-05 EMin= 1.40805834D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485288 RMS(Int)= 0.00014080 Iteration 2 RMS(Cart)= 0.00030207 RMS(Int)= 0.00002692 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002692 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000169 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00003 0.00000 -0.00021 -0.00021 2.63307 R2 2.63679 0.00000 0.00000 0.00007 0.00007 2.63686 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65970 0.00001 0.00000 0.00030 0.00030 2.66000 R5 2.05553 0.00000 0.00000 -0.00002 -0.00002 2.05551 R6 2.66256 0.00001 0.00000 0.00027 0.00027 2.66283 R7 2.77011 -0.00012 0.00000 -0.00131 -0.00131 2.76881 R8 2.62901 -0.00003 0.00000 -0.00008 -0.00008 2.62893 R9 2.05260 -0.00003 0.00000 -0.00009 -0.00009 2.05251 R10 2.64286 -0.00002 0.00000 -0.00005 -0.00005 2.64281 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05331 R13 2.55037 0.00005 0.00000 0.00124 0.00124 2.55161 R14 2.06135 -0.00003 0.00000 0.00002 0.00002 2.06137 R15 2.76207 -0.00094 0.00000 -0.00551 -0.00551 2.75656 R16 2.06051 -0.00009 0.00000 -0.00004 -0.00004 2.06047 R17 2.55036 0.00004 0.00000 0.00128 0.00128 2.55164 R18 2.06044 -0.00009 0.00000 -0.00009 -0.00009 2.06036 R19 2.77010 -0.00012 0.00000 -0.00125 -0.00125 2.76886 R20 2.06133 -0.00003 0.00000 0.00001 0.00001 2.06134 R21 2.66264 0.00001 0.00000 0.00027 0.00027 2.66291 R22 2.65968 0.00001 0.00000 0.00021 0.00021 2.65988 R23 2.62898 -0.00002 0.00000 -0.00012 -0.00012 2.62886 R24 2.05261 -0.00002 0.00000 -0.00007 -0.00007 2.05254 R25 2.64282 -0.00002 0.00000 -0.00006 -0.00006 2.64276 R26 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R27 2.63679 0.00000 0.00000 0.00007 0.00007 2.63686 R28 2.05333 -0.00001 0.00000 -0.00002 -0.00002 2.05330 R29 2.63334 -0.00003 0.00000 -0.00016 -0.00016 2.63318 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 A1 2.09587 0.00000 0.00000 0.00002 0.00002 2.09589 A2 2.08984 0.00000 0.00000 0.00014 0.00014 2.08998 A3 2.09747 0.00000 0.00000 -0.00016 -0.00016 2.09731 A4 2.11756 0.00000 0.00000 0.00007 0.00007 2.11763 A5 2.08900 0.00000 0.00000 0.00013 0.00013 2.08913 A6 2.07662 0.00000 0.00000 -0.00020 -0.00020 2.07642 A7 2.05569 -0.00001 0.00000 -0.00016 -0.00016 2.05553 A8 2.07283 0.00005 0.00000 0.00014 0.00014 2.07297 A9 2.15466 -0.00004 0.00000 0.00002 0.00002 2.15468 A10 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A11 2.09196 -0.00001 0.00000 -0.00016 -0.00016 2.09180 A12 2.08068 0.00001 0.00000 0.00017 0.00017 2.08085 A13 2.10282 0.00000 0.00000 0.00007 0.00007 2.10289 A14 2.08662 0.00000 0.00000 -0.00003 -0.00003 2.08659 A15 2.09374 0.00000 0.00000 -0.00004 -0.00004 2.09370 A16 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A17 2.10052 0.00000 0.00000 -0.00012 -0.00012 2.10040 A18 2.09875 -0.00001 0.00000 0.00011 0.00011 2.09887 A19 2.22526 0.00003 0.00000 0.00050 0.00050 2.22575 A20 2.00320 0.00004 0.00000 0.00043 0.00043 2.00363 A21 2.05472 -0.00007 0.00000 -0.00093 -0.00093 2.05380 A22 2.15878 -0.00006 0.00000 -0.00110 -0.00123 2.15755 A23 2.08650 0.00039 0.00000 -0.00332 -0.00344 2.08306 A24 2.02714 0.00015 0.00000 0.00032 0.00018 2.02732 A25 2.15902 -0.00008 0.00000 -0.00170 -0.00182 2.15719 A26 2.02690 0.00014 0.00000 0.00095 0.00081 2.02771 A27 2.08653 0.00041 0.00000 -0.00332 -0.00345 2.08309 A28 2.22542 0.00009 0.00000 0.00048 0.00048 2.22590 A29 2.05469 -0.00009 0.00000 -0.00087 -0.00087 2.05381 A30 2.00307 0.00001 0.00000 0.00040 0.00040 2.00347 A31 2.15468 0.00001 0.00000 0.00009 0.00009 2.15477 A32 2.07288 0.00000 0.00000 0.00011 0.00011 2.07300 A33 2.05562 -0.00001 0.00000 -0.00020 -0.00020 2.05542 A34 2.11058 0.00000 0.00000 0.00010 0.00010 2.11068 A35 2.09221 0.00000 0.00000 -0.00002 -0.00002 2.09219 A36 2.08035 0.00000 0.00000 -0.00008 -0.00008 2.08027 A37 2.10280 0.00000 0.00000 0.00002 0.00002 2.10282 A38 2.08660 0.00000 0.00000 -0.00010 -0.00010 2.08650 A39 2.09378 -0.00001 0.00000 0.00008 0.00008 2.09385 A40 2.08388 0.00000 0.00000 -0.00005 -0.00005 2.08384 A41 2.09882 0.00000 0.00000 0.00011 0.00011 2.09893 A42 2.10048 0.00000 0.00000 -0.00006 -0.00006 2.10042 A43 2.09592 0.00000 0.00000 0.00010 0.00010 2.09602 A44 2.09744 0.00000 0.00000 -0.00009 -0.00009 2.09735 A45 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 A46 2.11755 0.00000 0.00000 0.00003 0.00003 2.11758 A47 2.07658 -0.00001 0.00000 -0.00004 -0.00004 2.07654 A48 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 D1 -0.00357 0.00000 0.00000 0.00029 0.00029 -0.00328 D2 -3.14083 0.00001 0.00000 0.00026 0.00026 -3.14058 D3 3.13957 0.00000 0.00000 0.00010 0.00010 3.13967 D4 0.00230 0.00000 0.00000 0.00007 0.00007 0.00238 D5 -0.00193 0.00000 0.00000 -0.00017 -0.00017 -0.00209 D6 -3.13932 0.00000 0.00000 -0.00036 -0.00036 -3.13968 D7 3.13811 0.00000 0.00000 0.00002 0.00002 3.13813 D8 0.00072 0.00000 0.00000 -0.00017 -0.00017 0.00055 D9 0.00786 -0.00001 0.00000 -0.00037 -0.00037 0.00749 D10 -3.13071 -0.00001 0.00000 -0.00006 -0.00006 -3.13077 D11 -3.13804 -0.00001 0.00000 -0.00034 -0.00034 -3.13837 D12 0.00658 -0.00001 0.00000 -0.00003 -0.00003 0.00655 D13 -0.00685 0.00001 0.00000 0.00034 0.00034 -0.00650 D14 3.12405 0.00002 0.00000 0.00074 0.00074 3.12479 D15 3.13157 0.00001 0.00000 0.00002 0.00002 3.13159 D16 -0.02073 0.00002 0.00000 0.00042 0.00042 -0.02031 D17 3.02995 -0.00002 0.00000 0.00251 0.00251 3.03246 D18 -0.11506 0.00006 0.00000 0.00274 0.00274 -0.11232 D19 -0.10843 -0.00002 0.00000 0.00284 0.00284 -0.10560 D20 3.02974 0.00006 0.00000 0.00307 0.00307 3.03281 D21 0.00159 0.00000 0.00000 -0.00024 -0.00024 0.00135 D22 3.13906 0.00000 0.00000 0.00019 0.00019 3.13925 D23 -3.12937 -0.00001 0.00000 -0.00063 -0.00063 -3.13001 D24 0.00810 -0.00001 0.00000 -0.00020 -0.00020 0.00789 D25 0.00291 0.00000 0.00000 0.00014 0.00014 0.00305 D26 3.14031 0.00000 0.00000 0.00033 0.00033 3.14064 D27 -3.13455 0.00000 0.00000 -0.00029 -0.00029 -3.13483 D28 0.00285 0.00000 0.00000 -0.00010 -0.00010 0.00276 D29 -3.04852 -0.00178 0.00000 0.01756 0.01754 -3.03098 D30 -0.07030 0.00185 0.00000 -0.01328 -0.01326 -0.08355 D31 0.09658 -0.00186 0.00000 0.01732 0.01730 0.11387 D32 3.07480 0.00176 0.00000 -0.01352 -0.01350 3.06130 D33 2.32478 0.00794 0.00000 0.00000 0.00000 2.32478 D34 -0.65875 0.00440 0.00000 0.03005 0.03006 -0.62869 D35 -0.65854 0.00440 0.00000 0.03019 0.03020 -0.62834 D36 2.64112 0.00086 0.00000 0.06024 0.06026 2.70139 D37 -3.04893 -0.00178 0.00000 0.01741 0.01739 -3.03154 D38 0.09760 -0.00187 0.00000 0.01586 0.01583 0.11343 D39 -0.07051 0.00185 0.00000 -0.01323 -0.01321 -0.08371 D40 3.07602 0.00176 0.00000 -0.01479 -0.01476 3.06126 D41 -0.09994 -0.00004 0.00000 -0.00469 -0.00469 -0.10463 D42 3.03918 -0.00003 0.00000 -0.00454 -0.00454 3.03464 D43 3.03684 0.00005 0.00000 -0.00318 -0.00318 3.03366 D44 -0.10722 0.00005 0.00000 -0.00303 -0.00303 -0.11025 D45 3.13312 0.00001 0.00000 0.00014 0.00014 3.13326 D46 -0.01896 0.00002 0.00000 -0.00035 -0.00035 -0.01931 D47 -0.00602 0.00000 0.00000 -0.00002 -0.00002 -0.00604 D48 3.12508 0.00001 0.00000 -0.00050 -0.00050 3.12458 D49 -3.13230 -0.00001 0.00000 0.00026 0.00026 -3.13204 D50 0.00578 -0.00001 0.00000 -0.00024 -0.00024 0.00554 D51 0.00696 0.00000 0.00000 0.00041 0.00041 0.00737 D52 -3.13814 -0.00001 0.00000 -0.00010 -0.00010 -3.13824 D53 0.00140 0.00000 0.00000 -0.00040 -0.00040 0.00101 D54 3.13912 0.00000 0.00000 -0.00023 -0.00023 3.13889 D55 -3.12977 -0.00001 0.00000 0.00008 0.00008 -3.12969 D56 0.00795 -0.00001 0.00000 0.00025 0.00025 0.00820 D57 0.00249 0.00000 0.00000 0.00042 0.00042 0.00291 D58 3.14039 0.00000 0.00000 0.00032 0.00032 3.14071 D59 -3.13521 0.00000 0.00000 0.00025 0.00025 -3.13496 D60 0.00269 0.00000 0.00000 0.00015 0.00015 0.00285 D61 -0.00157 0.00000 0.00000 -0.00003 -0.00003 -0.00161 D62 3.13853 0.00000 0.00000 -0.00014 -0.00014 3.13839 D63 -3.13948 0.00000 0.00000 0.00007 0.00007 -3.13941 D64 0.00063 0.00000 0.00000 -0.00004 -0.00004 0.00059 D65 -0.00326 0.00000 0.00000 -0.00039 -0.00039 -0.00364 D66 -3.14131 0.00000 0.00000 0.00012 0.00012 -3.14119 D67 3.13982 0.00000 0.00000 -0.00028 -0.00028 3.13954 D68 0.00176 0.00000 0.00000 0.00023 0.00023 0.00199 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.097349 0.001800 NO RMS Displacement 0.024949 0.001200 NO Predicted change in Energy=-4.983147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661587 1.094562 -0.181534 2 6 0 0.788388 1.325855 1.186631 3 6 0 1.358398 0.364028 2.041820 4 6 0 1.807239 -0.841785 1.467238 5 6 0 1.681950 -1.072870 0.101126 6 6 0 1.107018 -0.107816 -0.731924 7 1 0 1.011823 -0.291864 -1.798546 8 1 0 2.037768 -2.010153 -0.318929 9 1 0 2.266806 -1.600918 2.093510 10 6 0 1.451664 0.660330 3.473702 11 6 0 1.853380 -0.168877 4.460730 12 6 0 1.788225 0.171161 5.877755 13 6 0 1.297669 -0.658448 6.823446 14 6 0 1.073718 -0.363034 8.240991 15 6 0 1.467234 0.842759 8.854928 16 6 0 1.219289 1.072269 10.204408 17 6 0 0.572830 0.105710 10.981339 18 6 0 0.179998 -1.096416 10.391745 19 6 0 0.430031 -1.326298 9.040358 20 1 0 0.120669 -2.265566 8.587297 21 1 0 -0.320636 -1.857564 10.984486 22 1 0 0.381727 0.288442 12.035238 23 1 0 1.534865 2.009499 10.655586 24 1 0 1.980740 1.603277 8.273845 25 1 0 1.033202 -1.672339 6.520196 26 1 0 1.990468 1.211806 6.132502 27 1 0 2.077971 -1.209715 4.226021 28 1 0 1.160706 1.674410 3.750996 29 1 0 0.438170 2.264996 1.609144 30 1 0 0.215779 1.854559 -0.817908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.441829 1.407612 0.000000 4 C 2.789338 2.411526 1.409108 0.000000 5 C 2.412219 2.780406 2.436320 1.391172 0.000000 6 C 1.395368 2.416153 2.824798 2.421846 1.398517 7 H 2.158604 3.402679 3.911358 3.405943 2.160509 8 H 3.398823 3.867377 3.416344 2.146770 1.086991 9 H 3.875328 3.402080 2.165384 1.086141 2.142542 10 C 3.764774 2.472559 1.465189 2.531537 3.798853 11 C 4.956537 3.753418 2.525890 3.068538 4.455641 12 C 6.231931 4.933522 3.864757 4.525382 5.910021 13 C 7.248957 5.997541 4.890101 5.383515 6.746036 14 C 8.557650 7.259322 6.248151 6.830153 8.193364 15 C 9.075799 7.713429 6.830774 7.584936 8.963526 16 C 10.400929 9.031626 8.194437 8.963672 10.338858 17 C 11.206938 9.872767 8.977686 9.640520 10.999920 18 C 10.808633 9.537906 8.558199 9.075217 10.399676 19 C 9.537163 8.297190 7.259380 7.712561 9.030027 20 H 9.406139 8.253121 7.161704 7.454321 8.710638 21 H 11.591368 10.361566 9.366211 9.804982 11.093855 22 H 12.246537 10.905680 10.041315 10.723437 12.081671 23 H 10.910678 9.522904 8.771299 9.624435 10.996329 24 H 8.572770 7.192167 6.384449 7.234523 8.604904 25 H 7.259960 6.123399 4.930354 5.178932 6.479560 26 H 6.453427 5.091133 4.225153 5.100538 6.456967 27 H 5.171303 4.162935 2.786608 2.796346 4.146121 28 H 4.006262 2.614589 2.162745 3.459016 4.597912 29 H 2.150897 1.087730 2.155855 3.398025 3.868134 30 H 1.086882 2.150718 3.421301 3.876198 3.400606 6 7 8 9 10 6 C 0.000000 7 H 1.086563 0.000000 8 H 2.157717 2.488844 0.000000 9 H 3.399639 4.293799 2.457599 0.000000 10 C 4.289070 5.375568 4.675365 2.771756 0.000000 11 C 5.246374 6.316794 5.125371 2.797390 1.350253 12 C 6.650544 7.729347 6.574138 4.205926 2.476294 13 C 7.577807 8.634514 7.306734 4.919326 3.603287 14 C 8.976606 10.039981 8.770098 6.383364 4.890518 15 C 9.640596 10.723399 9.624150 7.233785 5.384340 16 C 11.000389 12.082003 10.995992 8.604062 6.747303 17 C 11.727382 12.793602 11.589606 9.207369 7.579220 18 C 11.205923 12.245099 10.908930 8.571464 7.250008 19 C 9.871196 10.903687 9.520962 7.190817 5.998174 20 H 9.616478 10.609213 9.113800 6.871457 6.039973 21 H 11.932062 12.947308 11.547837 9.263378 8.117433 22 H 12.793885 13.860280 12.674835 10.293743 8.636143 23 H 11.590577 12.675775 11.698311 9.320944 7.307985 24 H 9.208426 10.294825 9.321796 6.967441 4.920411 25 H 7.419328 8.432535 6.920759 4.595914 3.859739 26 H 7.045724 8.131439 7.211395 4.929628 2.768330 27 H 5.170895 6.186642 4.615072 2.176305 2.110761 28 H 4.824499 5.889467 5.559634 3.833861 1.090828 29 H 3.399735 4.298717 4.955106 4.303930 2.660583 30 H 2.156993 2.490476 4.301699 4.962196 4.622932 11 12 13 14 15 11 C 0.000000 12 C 1.458709 0.000000 13 C 2.476070 1.350269 0.000000 14 C 3.864705 2.526018 1.465216 0.000000 15 C 4.525649 3.068817 2.531659 1.409153 0.000000 16 C 5.910360 4.455963 3.799003 2.436450 1.391131 17 C 6.650831 5.246717 4.289220 2.824910 2.421740 18 C 6.231972 4.956738 3.764806 2.441788 2.789119 19 C 4.933411 3.753549 2.472553 1.407550 2.411428 20 H 4.942363 4.007492 2.660701 2.155889 3.398021 21 H 7.080778 5.885722 4.622883 3.421200 3.875983 22 H 7.729688 6.317166 5.375716 3.911468 3.405872 23 H 6.574421 5.125558 4.675414 3.416407 2.146677 24 H 4.206732 2.798082 2.772299 2.165675 1.086156 25 H 2.678524 2.093151 1.090815 2.162650 3.459057 26 H 2.172533 1.090294 2.110740 2.786805 2.796708 27 H 1.090355 2.172325 2.767559 4.224379 5.100238 28 H 2.093137 2.678925 3.860172 4.931410 5.180321 29 H 4.007256 4.942453 6.039388 7.161834 7.455409 30 H 5.885579 7.080841 8.116401 9.365758 9.805796 16 17 18 19 20 16 C 0.000000 17 C 1.398488 0.000000 18 C 2.412139 1.395366 0.000000 19 C 2.780479 2.416288 1.393416 0.000000 20 H 3.868223 3.399829 2.150922 1.087747 0.000000 21 H 3.400561 2.157020 1.086887 2.150670 2.471383 22 H 2.160517 1.086560 2.158610 3.402796 4.298768 23 H 1.086991 2.157785 3.398821 3.867449 4.955194 24 H 2.142160 3.399330 3.875115 3.402154 4.304191 25 H 4.597925 4.824437 4.006062 2.614340 2.336138 26 H 4.146638 5.171496 5.171735 4.163240 4.649116 27 H 6.456461 7.044865 6.452232 5.089906 4.895567 28 H 6.481707 7.421878 7.262149 6.124988 6.324151 29 H 8.712710 9.618664 9.407435 8.253509 8.325949 30 H 11.095515 11.933490 11.591628 10.360944 10.268512 21 22 23 24 25 21 H 0.000000 22 H 2.490529 0.000000 23 H 4.301771 2.489016 0.000000 24 H 4.961989 4.293450 2.456932 0.000000 25 H 4.668733 5.889377 5.559590 3.834419 0.000000 26 H 6.189022 6.187321 4.615429 2.176854 3.063488 27 H 7.200686 8.130534 7.210937 4.930239 2.562968 28 H 8.184900 8.435424 6.922835 4.597138 4.345739 29 H 10.269778 10.611946 9.116257 6.872819 6.322587 30 H 12.384026 12.949270 11.550111 9.264890 8.182601 26 27 28 29 30 26 H 0.000000 27 H 3.083195 0.000000 28 H 2.563996 3.063527 0.000000 29 H 4.896898 4.648721 2.336318 0.000000 30 H 7.202141 6.188598 4.669071 2.471537 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3201968 0.1463965 0.1416658 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8649984197 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003065 0.000058 0.000221 Rot= 1.000000 0.000003 -0.000019 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109154940 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010483 -0.000020123 -0.000012551 2 6 0.000028930 0.000001128 0.000030591 3 6 -0.000024660 0.000001816 -0.000070776 4 6 -0.000004006 0.000022497 -0.000006907 5 6 -0.000009452 -0.000021179 0.000021266 6 6 0.000001516 0.000016124 -0.000007281 7 1 0.000012915 -0.000012558 0.000004088 8 1 0.000006445 -0.000002135 -0.000006528 9 1 0.000004214 -0.000016383 -0.000015341 10 6 0.007652801 0.003251154 -0.000332861 11 6 -0.007658084 -0.006573953 0.001187680 12 6 -0.007541121 0.006506485 -0.001868452 13 6 0.007547471 -0.003181286 0.001079181 14 6 0.000014719 0.000016357 0.000037161 15 6 0.000030326 -0.000025893 -0.000023572 16 6 -0.000014216 0.000015097 0.000001127 17 6 0.000000628 -0.000018906 0.000008361 18 6 0.000003733 0.000009397 0.000007089 19 6 -0.000025411 -0.000004730 0.000004948 20 1 0.000010271 0.000001202 0.000000781 21 1 -0.000000814 -0.000000967 -0.000003048 22 1 0.000010084 0.000007722 -0.000000093 23 1 -0.000005036 -0.000001955 0.000008915 24 1 0.000000354 0.000001343 -0.000015634 25 1 -0.000002786 0.000005214 0.000018116 26 1 0.000005625 -0.000018853 0.000027081 27 1 -0.000000049 0.000047228 -0.000052919 28 1 -0.000024645 -0.000016796 -0.000029263 29 1 -0.000003046 0.000005639 -0.000004143 30 1 -0.000006220 0.000007311 0.000012984 ------------------------------------------------------------------- Cartesian Forces: Max 0.007658084 RMS 0.001953598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008703888 RMS 0.001021359 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.72D-05 DEPred=-4.98D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 9.9379D-01 2.6022D-01 Trust test= 9.46D-01 RLast= 8.67D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00186 0.01276 0.01784 0.01888 Eigenvalues --- 0.02002 0.02049 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02147 0.02164 0.02190 Eigenvalues --- 0.02242 0.02315 0.02328 0.02382 0.02485 Eigenvalues --- 0.02583 0.02633 0.02708 0.02770 0.02825 Eigenvalues --- 0.02884 0.12222 0.12760 0.13086 0.13557 Eigenvalues --- 0.14380 0.14810 0.15177 0.15528 0.15747 Eigenvalues --- 0.15938 0.15958 0.15988 0.16006 0.16099 Eigenvalues --- 0.16582 0.17508 0.20629 0.21387 0.21636 Eigenvalues --- 0.21949 0.21980 0.22266 0.22623 0.23366 Eigenvalues --- 0.24915 0.25692 0.33351 0.34100 0.34648 Eigenvalues --- 0.34859 0.34998 0.35060 0.35077 0.35127 Eigenvalues --- 0.35152 0.35167 0.35184 0.35205 0.35223 Eigenvalues --- 0.35265 0.35397 0.35489 0.36863 0.38001 Eigenvalues --- 0.39344 0.41649 0.42048 0.42354 0.42505 Eigenvalues --- 0.44650 0.45426 0.45701 0.46901 0.47053 Eigenvalues --- 0.47737 0.56665 0.599391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.56556034D-07 EMin= 1.40761138D-03 Quartic linear search produced a step of -0.04858. Iteration 1 RMS(Cart)= 0.00406006 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 0.00001 0.00001 0.00004 0.00005 2.63312 R2 2.63686 0.00001 0.00000 0.00000 0.00000 2.63686 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66000 -0.00002 -0.00001 -0.00007 -0.00008 2.65992 R5 2.05551 0.00000 0.00000 0.00001 0.00001 2.05552 R6 2.66283 0.00001 -0.00001 0.00005 0.00004 2.66286 R7 2.76881 0.00006 0.00006 0.00014 0.00020 2.76901 R8 2.62893 -0.00002 0.00000 -0.00006 -0.00006 2.62888 R9 2.05251 0.00000 0.00000 0.00001 0.00001 2.05252 R10 2.64281 0.00000 0.00000 0.00001 0.00001 2.64283 R11 2.05412 0.00001 0.00000 0.00002 0.00002 2.05414 R12 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 R13 2.55161 0.00001 -0.00006 0.00005 -0.00001 2.55160 R14 2.06137 -0.00002 0.00000 -0.00004 -0.00004 2.06132 R15 2.75656 0.00007 0.00027 -0.00005 0.00022 2.75678 R16 2.06047 -0.00003 0.00000 -0.00012 -0.00011 2.06036 R17 2.55164 -0.00001 -0.00006 0.00000 -0.00006 2.55158 R18 2.06036 -0.00001 0.00000 -0.00004 -0.00003 2.06032 R19 2.76886 0.00002 0.00006 0.00009 0.00016 2.76901 R20 2.06134 -0.00001 0.00000 -0.00003 -0.00003 2.06131 R21 2.66291 -0.00002 -0.00001 -0.00005 -0.00006 2.66285 R22 2.65988 0.00001 -0.00001 0.00002 0.00001 2.65989 R23 2.62886 0.00002 0.00001 0.00005 0.00006 2.62891 R24 2.05254 0.00001 0.00000 0.00001 0.00002 2.05255 R25 2.64276 0.00001 0.00000 0.00000 0.00001 2.64276 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63686 0.00000 0.00000 0.00000 0.00000 2.63686 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63318 0.00001 0.00001 0.00001 0.00002 2.63319 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05553 A1 2.09589 0.00000 0.00000 0.00003 0.00003 2.09592 A2 2.08998 -0.00002 -0.00001 -0.00014 -0.00015 2.08983 A3 2.09731 0.00001 0.00001 0.00012 0.00012 2.09743 A4 2.11763 -0.00001 0.00000 -0.00003 -0.00003 2.11760 A5 2.08913 0.00000 -0.00001 -0.00004 -0.00005 2.08908 A6 2.07642 0.00001 0.00001 0.00007 0.00008 2.07649 A7 2.05553 0.00000 0.00001 -0.00001 0.00000 2.05553 A8 2.07297 0.00001 -0.00001 0.00005 0.00004 2.07300 A9 2.15468 -0.00001 0.00000 -0.00003 -0.00004 2.15465 A10 2.11049 0.00001 0.00000 0.00004 0.00004 2.11054 A11 2.09180 0.00002 0.00001 0.00011 0.00012 2.09192 A12 2.08085 -0.00003 -0.00001 -0.00016 -0.00017 2.08068 A13 2.10289 -0.00001 0.00000 -0.00003 -0.00003 2.10286 A14 2.08659 0.00001 0.00000 0.00004 0.00005 2.08664 A15 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A16 2.08391 0.00000 0.00000 -0.00001 -0.00001 2.08390 A17 2.10040 0.00002 0.00001 0.00015 0.00015 2.10055 A18 2.09887 -0.00002 -0.00001 -0.00014 -0.00014 2.09872 A19 2.22575 -0.00004 -0.00002 -0.00022 -0.00025 2.22550 A20 2.00363 -0.00001 -0.00002 -0.00007 -0.00009 2.00354 A21 2.05380 0.00005 0.00005 0.00030 0.00034 2.05414 A22 2.15755 0.00021 0.00006 0.00003 0.00010 2.15765 A23 2.08306 0.00063 0.00017 -0.00056 -0.00039 2.08267 A24 2.02732 -0.00014 -0.00001 0.00056 0.00056 2.02788 A25 2.15719 0.00030 0.00009 0.00047 0.00056 2.15775 A26 2.02771 -0.00022 -0.00004 0.00010 0.00006 2.02777 A27 2.08309 0.00062 0.00017 -0.00060 -0.00043 2.08266 A28 2.22590 -0.00006 -0.00002 -0.00035 -0.00037 2.22553 A29 2.05381 0.00005 0.00004 0.00028 0.00032 2.05414 A30 2.00347 0.00001 -0.00002 0.00007 0.00005 2.00352 A31 2.15477 -0.00004 0.00000 -0.00022 -0.00022 2.15455 A32 2.07300 0.00003 -0.00001 0.00015 0.00014 2.07314 A33 2.05542 0.00001 0.00001 0.00007 0.00008 2.05550 A34 2.11068 -0.00001 0.00000 -0.00004 -0.00004 2.11064 A35 2.09219 -0.00001 0.00000 -0.00011 -0.00011 2.09207 A36 2.08027 0.00001 0.00000 0.00015 0.00015 2.08042 A37 2.10282 0.00000 0.00000 -0.00002 -0.00002 2.10280 A38 2.08650 0.00001 0.00000 0.00009 0.00010 2.08660 A39 2.09385 -0.00001 0.00000 -0.00008 -0.00008 2.09377 A40 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A41 2.09893 -0.00001 -0.00001 -0.00007 -0.00008 2.09885 A42 2.10042 0.00001 0.00000 0.00004 0.00005 2.10046 A43 2.09602 0.00000 0.00000 0.00000 0.00000 2.09601 A44 2.09735 0.00000 0.00000 -0.00001 0.00000 2.09735 A45 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 A46 2.11758 0.00000 0.00000 -0.00005 -0.00005 2.11753 A47 2.07654 0.00000 0.00000 -0.00001 -0.00001 2.07653 A48 2.08906 0.00001 0.00000 0.00006 0.00006 2.08912 D1 -0.00328 -0.00001 -0.00001 -0.00032 -0.00033 -0.00362 D2 -3.14058 0.00000 -0.00001 -0.00014 -0.00015 -3.14073 D3 3.13967 0.00000 -0.00001 -0.00013 -0.00014 3.13953 D4 0.00238 0.00000 0.00000 0.00005 0.00004 0.00242 D5 -0.00209 0.00001 0.00001 0.00027 0.00028 -0.00182 D6 -3.13968 0.00001 0.00002 0.00032 0.00034 -3.13934 D7 3.13813 0.00000 0.00000 0.00008 0.00008 3.13821 D8 0.00055 0.00000 0.00001 0.00014 0.00014 0.00069 D9 0.00749 0.00000 0.00002 0.00022 0.00024 0.00773 D10 -3.13077 0.00000 0.00000 -0.00014 -0.00014 -3.13091 D11 -3.13837 0.00000 0.00002 0.00004 0.00006 -3.13831 D12 0.00655 0.00000 0.00000 -0.00032 -0.00032 0.00624 D13 -0.00650 0.00000 -0.00002 -0.00009 -0.00010 -0.00661 D14 3.12479 0.00000 -0.00004 -0.00026 -0.00030 3.12449 D15 3.13159 0.00001 0.00000 0.00030 0.00030 3.13188 D16 -0.02031 0.00000 -0.00002 0.00012 0.00010 -0.02021 D17 3.03246 0.00000 -0.00012 -0.00077 -0.00089 3.03157 D18 -0.11232 0.00000 -0.00013 -0.00045 -0.00058 -0.11290 D19 -0.10560 0.00000 -0.00014 -0.00115 -0.00129 -0.10689 D20 3.03281 0.00000 -0.00015 -0.00083 -0.00098 3.03183 D21 0.00135 0.00000 0.00001 0.00004 0.00006 0.00141 D22 3.13925 -0.00001 -0.00001 -0.00023 -0.00024 3.13901 D23 -3.13001 0.00000 0.00003 0.00022 0.00025 -3.12976 D24 0.00789 0.00000 0.00001 -0.00006 -0.00005 0.00784 D25 0.00305 0.00000 -0.00001 -0.00014 -0.00014 0.00291 D26 3.14064 0.00000 -0.00002 -0.00019 -0.00021 3.14043 D27 -3.13483 0.00000 0.00001 0.00014 0.00016 -3.13468 D28 0.00276 0.00000 0.00000 0.00009 0.00009 0.00285 D29 -3.03098 -0.00220 -0.00085 -0.00077 -0.00162 -3.03260 D30 -0.08355 0.00216 0.00064 -0.00055 0.00009 -0.08346 D31 0.11387 -0.00220 -0.00084 -0.00110 -0.00194 0.11194 D32 3.06130 0.00216 0.00066 -0.00088 -0.00022 3.06108 D33 2.32478 0.00870 0.00000 0.00000 0.00000 2.32478 D34 -0.62869 0.00439 -0.00146 0.00029 -0.00117 -0.62985 D35 -0.62834 0.00439 -0.00147 -0.00010 -0.00156 -0.62990 D36 2.70139 0.00007 -0.00293 0.00020 -0.00273 2.69865 D37 -3.03154 -0.00220 -0.00084 -0.00067 -0.00152 -3.03306 D38 0.11343 -0.00219 -0.00077 -0.00064 -0.00141 0.11203 D39 -0.08371 0.00216 0.00064 -0.00090 -0.00026 -0.08397 D40 3.06126 0.00217 0.00072 -0.00087 -0.00015 3.06111 D41 -0.10463 0.00000 0.00023 -0.00301 -0.00278 -0.10741 D42 3.03464 0.00000 0.00022 -0.00280 -0.00258 3.03206 D43 3.03366 -0.00001 0.00015 -0.00304 -0.00289 3.03077 D44 -0.11025 -0.00001 0.00015 -0.00284 -0.00269 -0.11294 D45 3.13326 0.00000 -0.00001 -0.00014 -0.00014 3.13312 D46 -0.01931 0.00000 0.00002 -0.00007 -0.00005 -0.01936 D47 -0.00604 0.00000 0.00000 -0.00034 -0.00034 -0.00638 D48 3.12458 0.00000 0.00002 -0.00027 -0.00025 3.12434 D49 -3.13204 0.00000 -0.00001 -0.00011 -0.00012 -3.13216 D50 0.00554 0.00000 0.00001 0.00011 0.00012 0.00566 D51 0.00737 0.00000 -0.00002 0.00009 0.00007 0.00744 D52 -3.13824 0.00000 0.00000 0.00030 0.00031 -3.13793 D53 0.00101 0.00001 0.00002 0.00044 0.00046 0.00147 D54 3.13889 0.00000 0.00001 0.00011 0.00012 3.13901 D55 -3.12969 0.00000 0.00000 0.00038 0.00037 -3.12932 D56 0.00820 0.00000 -0.00001 0.00004 0.00003 0.00822 D57 0.00291 -0.00001 -0.00002 -0.00028 -0.00030 0.00261 D58 3.14071 -0.00001 -0.00002 -0.00034 -0.00036 3.14036 D59 -3.13496 0.00000 -0.00001 0.00006 0.00005 -3.13491 D60 0.00285 0.00000 -0.00001 0.00000 -0.00001 0.00284 D61 -0.00161 0.00000 0.00000 0.00002 0.00003 -0.00158 D62 3.13839 0.00000 0.00001 0.00000 0.00000 3.13840 D63 -3.13941 0.00000 0.00000 0.00008 0.00008 -3.13933 D64 0.00059 0.00000 0.00000 0.00006 0.00006 0.00065 D65 -0.00364 0.00000 0.00002 0.00007 0.00009 -0.00356 D66 -3.14119 0.00000 -0.00001 -0.00015 -0.00015 -3.14134 D67 3.13954 0.00000 0.00001 0.00010 0.00011 3.13965 D68 0.00199 0.00000 -0.00001 -0.00012 -0.00013 0.00186 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016284 0.001800 NO RMS Displacement 0.004061 0.001200 NO Predicted change in Energy=-3.594774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660458 1.093471 -0.182416 2 6 0 0.785106 1.324516 1.186019 3 6 0 1.356883 0.363928 2.041347 4 6 0 1.810026 -0.840234 1.466634 5 6 0 1.687049 -1.071009 0.100290 6 6 0 1.110242 -0.107221 -0.732942 7 1 0 1.017087 -0.291053 -1.799777 8 1 0 2.046385 -2.006903 -0.319893 9 1 0 2.271334 -1.598324 2.092902 10 6 0 1.447949 0.659860 3.473557 11 6 0 1.850120 -0.169225 4.460493 12 6 0 1.784673 0.170465 5.877708 13 6 0 1.294765 -0.659143 6.823690 14 6 0 1.072693 -0.363486 8.241565 15 6 0 1.470643 0.840874 8.855380 16 6 0 1.224282 1.071017 10.205072 17 6 0 0.575537 0.106274 10.982360 18 6 0 0.178476 -1.094519 10.392884 19 6 0 0.426624 -1.324913 9.041227 20 1 0 0.114121 -2.263165 8.588236 21 1 0 -0.323974 -1.854233 10.985927 22 1 0 0.386007 0.289410 12.036474 23 1 0 1.543141 2.007126 10.656267 24 1 0 1.986268 1.599695 8.273938 25 1 0 1.029471 -1.672913 6.520813 26 1 0 1.987326 1.210907 6.132881 27 1 0 2.076850 -1.209350 4.224961 28 1 0 1.154475 1.673191 3.750849 29 1 0 0.431598 2.262425 1.608544 30 1 0 0.213064 1.852532 -0.818793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393388 0.000000 3 C 2.441795 1.407567 0.000000 4 C 2.789281 2.411503 1.409127 0.000000 5 C 2.412216 2.780440 2.436341 1.391142 0.000000 6 C 1.395367 2.416194 2.824800 2.421805 1.398524 7 H 2.158692 3.402771 3.911355 3.405847 2.160425 8 H 3.398825 3.867421 3.416388 2.146779 1.087002 9 H 3.875275 3.402103 2.165481 1.086148 2.142418 10 C 3.764877 2.472643 1.465297 2.531624 3.798949 11 C 4.956440 3.753358 2.525826 3.068395 4.455466 12 C 6.232247 4.933855 3.864984 4.525453 5.910106 13 C 7.249794 5.998166 4.890944 5.384825 6.747417 14 C 8.558979 7.260358 6.249208 6.831591 8.195022 15 C 9.077552 7.715113 6.831651 7.585174 8.964024 16 C 10.402802 9.033297 8.195362 8.964166 10.339683 17 C 11.208657 9.874023 8.978786 9.642037 11.001859 18 C 10.810022 9.538663 8.559432 9.077695 10.402588 19 C 9.538284 8.297728 7.260571 7.715127 9.032912 20 H 9.406903 8.253151 7.162948 7.457750 8.714389 21 H 11.592668 10.362080 9.367552 9.808114 11.097511 22 H 12.248392 10.907021 10.042446 10.724991 12.083706 23 H 10.912880 9.525030 8.772209 9.624347 10.996558 24 H 8.574611 7.194242 6.385017 7.233513 8.604111 25 H 7.261014 6.124078 4.931687 5.181443 6.482115 26 H 6.454250 5.092120 4.225575 5.100243 6.456738 27 H 5.170505 4.162241 2.785988 2.795677 4.145359 28 H 4.006332 2.614644 2.162761 3.459001 4.597918 29 H 2.150899 1.087736 2.155867 3.398043 3.868174 30 H 1.086881 2.150651 3.421208 3.876139 3.400653 6 7 8 9 10 6 C 0.000000 7 H 1.086558 0.000000 8 H 2.157721 2.488705 0.000000 9 H 3.399547 4.293605 2.457462 0.000000 10 C 4.289184 5.375680 4.675469 2.771925 0.000000 11 C 5.246239 6.316626 5.125199 2.797361 1.350247 12 C 6.650764 7.729552 6.574168 4.205973 2.476456 13 C 7.579008 8.635785 7.308362 4.920986 3.603696 14 C 8.978244 10.041758 8.771970 6.384953 4.891007 15 C 9.641820 10.724707 9.624289 7.233388 5.384914 16 C 11.001882 12.083649 10.996560 8.604010 6.747767 17 C 11.729441 12.795932 11.591800 9.208900 7.579556 18 C 11.208343 12.247849 10.912612 8.574589 7.250275 19 C 9.873424 10.906186 9.524668 7.194229 5.998448 20 H 9.618977 10.612040 9.118885 6.876405 6.040125 21 H 11.934862 12.950529 11.552639 9.267524 8.117640 22 H 12.796086 13.862794 12.677133 10.295271 8.636463 23 H 11.591892 12.677200 11.697939 9.319912 7.308592 24 H 9.208957 10.295338 9.320144 6.965184 4.921050 25 H 7.421245 8.434567 6.923938 4.599367 3.860405 26 H 7.046011 8.131686 7.210831 4.928881 2.768860 27 H 5.170090 6.185777 4.614403 2.175960 2.110467 28 H 4.824542 5.889532 5.559634 3.833923 1.090805 29 H 3.399756 4.298802 4.955156 4.304023 2.660725 30 H 2.157066 2.490731 4.301768 4.962142 4.622951 11 12 13 14 15 11 C 0.000000 12 C 1.458826 0.000000 13 C 2.476518 1.350237 0.000000 14 C 3.865054 2.525834 1.465298 0.000000 15 C 4.525410 3.068321 2.531551 1.409119 0.000000 16 C 5.910166 4.455458 3.798969 2.436419 1.391161 17 C 6.650956 5.246294 4.289253 2.824853 2.421755 18 C 6.232482 4.956497 3.764943 2.441763 2.789151 19 C 4.934074 3.753439 2.472730 1.407554 2.411462 20 H 4.943333 4.007525 2.660908 2.155881 3.398026 21 H 7.081471 5.885550 4.623070 3.421188 3.876014 22 H 7.729778 6.316709 5.375752 3.911412 3.405864 23 H 6.574068 5.125065 4.675396 3.416418 2.146764 24 H 4.205946 2.797366 2.771957 2.165582 1.086164 25 H 2.679452 2.093312 1.090801 2.162743 3.458896 26 H 2.172665 1.090276 2.110437 2.786003 2.795690 27 H 1.090294 2.172747 2.769075 4.225746 5.100165 28 H 2.093326 2.679340 3.860287 4.931660 5.181597 29 H 4.007336 4.942962 6.039732 7.162638 7.457684 30 H 5.885432 7.081132 8.117027 9.366952 9.807883 16 17 18 19 20 16 C 0.000000 17 C 1.398491 0.000000 18 C 2.412163 1.395365 0.000000 19 C 2.780517 2.416292 1.393425 0.000000 20 H 3.868254 3.399850 2.150960 1.087739 0.000000 21 H 3.400576 2.157016 1.086886 2.150682 2.471452 22 H 2.160474 1.086562 2.158638 3.402821 4.298827 23 H 1.086991 2.157738 3.398806 3.867486 4.955224 24 H 2.142288 3.399414 3.875156 3.402140 4.304115 25 H 4.597920 4.824621 4.006453 2.614769 2.336771 26 H 4.145424 5.170184 5.170546 4.162289 4.648316 27 H 6.456676 7.046080 6.454477 5.092447 4.899081 28 H 6.482629 7.421937 7.261502 6.124255 6.322780 29 H 8.714820 9.619674 9.407326 8.253109 8.324534 30 H 11.097699 11.935159 11.592584 10.361552 10.268444 21 22 23 24 25 21 H 0.000000 22 H 2.490568 0.000000 23 H 4.301731 2.488871 0.000000 24 H 4.962028 4.293525 2.457204 0.000000 25 H 4.669254 5.889590 5.559544 3.833911 0.000000 26 H 6.187830 6.185934 4.614357 2.176070 3.063396 27 H 7.203505 8.131726 7.210566 4.928809 2.565702 28 H 8.183818 8.435459 6.924404 4.599524 4.345657 29 H 10.269035 10.613039 9.119320 6.876314 6.322557 30 H 12.384665 12.951106 11.552922 9.267467 8.183221 26 27 28 29 30 26 H 0.000000 27 H 3.083151 0.000000 28 H 2.565428 3.063430 0.000000 29 H 4.898531 4.648195 2.336497 0.000000 30 H 7.203156 6.187752 4.669052 2.471383 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3228802 0.1463409 0.1416358 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8378118048 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000329 0.000207 0.000024 Rot= 1.000000 -0.000004 -0.000003 0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109155289 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004597 -0.000002848 -0.000004974 2 6 -0.000002318 -0.000006151 0.000006225 3 6 0.000004101 -0.000010076 -0.000019680 4 6 -0.000000684 0.000012628 0.000016253 5 6 -0.000002197 -0.000002941 -0.000003176 6 6 -0.000006442 0.000005968 -0.000002208 7 1 -0.000001344 0.000000951 -0.000000197 8 1 -0.000001005 0.000001002 0.000000413 9 1 -0.000001712 -0.000003232 -0.000001786 10 6 0.007597644 0.003210519 -0.000380048 11 6 -0.007618559 -0.006479564 0.001186417 12 6 -0.007505290 0.006461241 -0.001883688 13 6 0.007530547 -0.003191876 0.001100646 14 6 0.000004831 0.000000338 0.000002383 15 6 -0.000006233 -0.000001169 -0.000000758 16 6 0.000007501 -0.000001828 -0.000004114 17 6 -0.000005429 -0.000001804 0.000001669 18 6 0.000003811 0.000002644 0.000000713 19 6 0.000005559 0.000003006 0.000004815 20 1 -0.000000391 -0.000000588 -0.000000732 21 1 -0.000000625 -0.000002095 -0.000003230 22 1 0.000003350 0.000003208 -0.000001549 23 1 0.000000396 0.000000705 0.000001049 24 1 0.000001365 0.000002821 0.000004158 25 1 -0.000000894 0.000000946 0.000004578 26 1 -0.000003391 0.000001768 -0.000005313 27 1 -0.000006072 -0.000000113 -0.000006027 28 1 0.000000341 -0.000003400 -0.000008867 29 1 0.000000520 0.000000054 -0.000002519 30 1 -0.000001977 -0.000000112 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.007618559 RMS 0.001941782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008671928 RMS 0.001017347 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-07 DEPred=-3.59D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 7.72D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00199 0.01297 0.01785 0.01888 Eigenvalues --- 0.02005 0.02048 0.02055 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02148 0.02171 0.02188 Eigenvalues --- 0.02242 0.02315 0.02343 0.02387 0.02482 Eigenvalues --- 0.02578 0.02629 0.02708 0.02783 0.02826 Eigenvalues --- 0.02885 0.12090 0.12636 0.12847 0.13562 Eigenvalues --- 0.14285 0.14751 0.15111 0.15530 0.15746 Eigenvalues --- 0.15947 0.15971 0.15982 0.16011 0.16106 Eigenvalues --- 0.16598 0.17395 0.20537 0.21199 0.21657 Eigenvalues --- 0.21939 0.21984 0.22266 0.22638 0.23363 Eigenvalues --- 0.24706 0.25714 0.33324 0.34041 0.34665 Eigenvalues --- 0.34858 0.35000 0.35058 0.35075 0.35125 Eigenvalues --- 0.35153 0.35171 0.35184 0.35204 0.35224 Eigenvalues --- 0.35265 0.35398 0.35490 0.36767 0.37975 Eigenvalues --- 0.39379 0.41654 0.42052 0.42354 0.42513 Eigenvalues --- 0.44655 0.45428 0.45741 0.46901 0.47117 Eigenvalues --- 0.47799 0.56687 0.599421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.81410783D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94218 0.05782 Iteration 1 RMS(Cart)= 0.00081737 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 0.00000 0.00000 0.00001 0.00001 2.63313 R2 2.63686 -0.00001 0.00000 -0.00002 -0.00002 2.63684 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65992 0.00000 0.00000 -0.00001 0.00000 2.65991 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66286 -0.00001 0.00000 -0.00002 -0.00003 2.66284 R7 2.76901 0.00001 -0.00001 0.00005 0.00004 2.76905 R8 2.62888 0.00001 0.00000 0.00001 0.00002 2.62889 R9 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R10 2.64283 0.00000 0.00000 0.00001 0.00001 2.64284 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55160 0.00000 0.00000 0.00000 0.00000 2.55159 R14 2.06132 -0.00001 0.00000 -0.00002 -0.00002 2.06131 R15 2.75678 0.00000 -0.00001 0.00003 0.00001 2.75680 R16 2.06036 0.00000 0.00001 -0.00001 0.00000 2.06035 R17 2.55158 0.00000 0.00000 0.00000 0.00000 2.55158 R18 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R19 2.76901 0.00000 -0.00001 0.00002 0.00001 2.76902 R20 2.06131 0.00000 0.00000 -0.00001 -0.00001 2.06131 R21 2.66285 0.00000 0.00000 0.00000 0.00000 2.66285 R22 2.65989 0.00000 0.00000 0.00000 0.00000 2.65989 R23 2.62891 0.00000 0.00000 0.00000 -0.00001 2.62890 R24 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R25 2.64276 0.00000 0.00000 0.00000 0.00000 2.64277 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63686 0.00000 0.00000 0.00000 0.00000 2.63685 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63319 0.00000 0.00000 -0.00001 -0.00001 2.63318 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09592 0.00000 0.00000 0.00000 0.00000 2.09591 A2 2.08983 0.00000 0.00001 0.00000 0.00000 2.08984 A3 2.09743 0.00000 -0.00001 0.00001 0.00000 2.09743 A4 2.11760 0.00000 0.00000 0.00001 0.00001 2.11762 A5 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08906 A6 2.07649 0.00000 0.00000 0.00001 0.00001 2.07650 A7 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A8 2.07300 0.00000 0.00000 -0.00001 -0.00001 2.07300 A9 2.15465 0.00000 0.00000 0.00001 0.00001 2.15466 A10 2.11054 0.00000 0.00000 -0.00001 -0.00001 2.11053 A11 2.09192 0.00000 -0.00001 0.00003 0.00003 2.09195 A12 2.08068 0.00000 0.00001 -0.00003 -0.00002 2.08066 A13 2.10286 0.00000 0.00000 0.00001 0.00001 2.10287 A14 2.08664 0.00000 0.00000 0.00000 -0.00001 2.08663 A15 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09368 A16 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08389 A17 2.10055 0.00000 -0.00001 0.00001 0.00000 2.10056 A18 2.09872 0.00000 0.00001 0.00000 0.00001 2.09873 A19 2.22550 -0.00001 0.00001 -0.00004 -0.00003 2.22548 A20 2.00354 0.00000 0.00001 -0.00005 -0.00004 2.00350 A21 2.05414 0.00001 -0.00002 0.00009 0.00007 2.05421 A22 2.15765 0.00019 -0.00001 -0.00009 -0.00010 2.15755 A23 2.08267 0.00069 0.00002 -0.00003 0.00000 2.08267 A24 2.02788 -0.00019 -0.00003 0.00011 0.00008 2.02796 A25 2.15775 0.00021 -0.00003 0.00006 0.00003 2.15779 A26 2.02777 -0.00021 0.00000 -0.00006 -0.00006 2.02771 A27 2.08266 0.00069 0.00002 0.00000 0.00002 2.08268 A28 2.22553 -0.00001 0.00002 -0.00003 -0.00001 2.22552 A29 2.05414 0.00001 -0.00002 0.00006 0.00004 2.05418 A30 2.00352 0.00000 0.00000 -0.00003 -0.00003 2.00348 A31 2.15455 0.00001 0.00001 0.00004 0.00005 2.15459 A32 2.07314 0.00000 -0.00001 -0.00002 -0.00003 2.07311 A33 2.05550 0.00000 0.00000 -0.00001 -0.00002 2.05548 A34 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A35 2.09207 0.00001 0.00001 0.00004 0.00005 2.09212 A36 2.08042 -0.00001 -0.00001 -0.00004 -0.00005 2.08038 A37 2.10280 0.00000 0.00000 0.00001 0.00001 2.10282 A38 2.08660 0.00000 -0.00001 0.00001 0.00000 2.08660 A39 2.09377 0.00000 0.00000 -0.00002 -0.00001 2.09376 A40 2.08387 0.00000 0.00000 -0.00001 -0.00001 2.08385 A41 2.09885 0.00000 0.00000 -0.00003 -0.00002 2.09883 A42 2.10046 0.00000 0.00000 0.00004 0.00003 2.10050 A43 2.09601 0.00000 0.00000 -0.00001 -0.00001 2.09601 A44 2.09735 0.00000 0.00000 0.00003 0.00003 2.09738 A45 2.08982 0.00000 0.00000 -0.00003 -0.00003 2.08979 A46 2.11753 0.00000 0.00000 0.00002 0.00002 2.11755 A47 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A48 2.08912 0.00000 0.00000 -0.00001 -0.00001 2.08911 D1 -0.00362 0.00000 0.00002 0.00004 0.00006 -0.00356 D2 -3.14073 0.00000 0.00001 -0.00001 0.00000 -3.14073 D3 3.13953 0.00000 0.00001 0.00001 0.00002 3.13955 D4 0.00242 0.00000 0.00000 -0.00004 -0.00004 0.00238 D5 -0.00182 0.00000 -0.00002 -0.00001 -0.00003 -0.00185 D6 -3.13934 0.00000 -0.00002 0.00000 -0.00002 -3.13936 D7 3.13821 0.00000 0.00000 0.00002 0.00002 3.13823 D8 0.00069 0.00000 -0.00001 0.00003 0.00003 0.00072 D9 0.00773 0.00000 -0.00001 -0.00005 -0.00006 0.00767 D10 -3.13091 0.00000 0.00001 -0.00002 -0.00001 -3.13092 D11 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13832 D12 0.00624 0.00000 0.00002 0.00003 0.00005 0.00628 D13 -0.00661 0.00000 0.00001 0.00002 0.00003 -0.00658 D14 3.12449 0.00000 0.00002 0.00008 0.00010 3.12459 D15 3.13188 0.00000 -0.00002 -0.00001 -0.00003 3.13185 D16 -0.02021 0.00000 -0.00001 0.00005 0.00005 -0.02016 D17 3.03157 0.00000 0.00005 0.00026 0.00031 3.03188 D18 -0.11290 0.00000 0.00003 0.00024 0.00028 -0.11262 D19 -0.10689 0.00000 0.00007 0.00029 0.00037 -0.10652 D20 3.03183 0.00000 0.00006 0.00028 0.00033 3.03216 D21 0.00141 0.00000 0.00000 0.00001 0.00000 0.00141 D22 3.13901 0.00000 0.00001 -0.00002 0.00000 3.13900 D23 -3.12976 0.00000 -0.00001 -0.00005 -0.00007 -3.12983 D24 0.00784 0.00000 0.00000 -0.00008 -0.00008 0.00777 D25 0.00291 0.00000 0.00001 -0.00001 0.00000 0.00291 D26 3.14043 0.00000 0.00001 -0.00002 -0.00001 3.14042 D27 -3.13468 0.00000 -0.00001 0.00001 0.00000 -3.13467 D28 0.00285 0.00000 -0.00001 0.00000 -0.00001 0.00284 D29 -3.03260 -0.00216 0.00009 0.00001 0.00011 -3.03250 D30 -0.08346 0.00216 -0.00001 -0.00003 -0.00004 -0.08350 D31 0.11194 -0.00216 0.00011 0.00003 0.00014 0.11208 D32 3.06108 0.00216 0.00001 -0.00002 -0.00001 3.06107 D33 2.32478 0.00867 0.00000 0.00000 0.00000 2.32478 D34 -0.62985 0.00439 0.00007 0.00001 0.00008 -0.62978 D35 -0.62990 0.00439 0.00009 0.00007 0.00015 -0.62975 D36 2.69865 0.00011 0.00016 0.00007 0.00023 2.69888 D37 -3.03306 -0.00216 0.00009 -0.00007 0.00002 -3.03303 D38 0.11203 -0.00216 0.00008 0.00009 0.00017 0.11220 D39 -0.08397 0.00216 0.00002 -0.00008 -0.00006 -0.08404 D40 3.06111 0.00216 0.00001 0.00008 0.00009 3.06120 D41 -0.10741 0.00000 0.00016 0.00088 0.00104 -0.10638 D42 3.03206 0.00000 0.00015 0.00082 0.00097 3.03303 D43 3.03077 0.00000 0.00017 0.00072 0.00089 3.03166 D44 -0.11294 0.00000 0.00016 0.00067 0.00083 -0.11211 D45 3.13312 0.00000 0.00001 -0.00001 0.00000 3.13312 D46 -0.01936 0.00000 0.00000 0.00005 0.00006 -0.01930 D47 -0.00638 0.00000 0.00002 0.00005 0.00007 -0.00631 D48 3.12434 0.00000 0.00001 0.00011 0.00012 3.12446 D49 -3.13216 0.00000 0.00001 0.00003 0.00004 -3.13212 D50 0.00566 0.00000 -0.00001 0.00001 0.00000 0.00566 D51 0.00744 0.00000 0.00000 -0.00002 -0.00002 0.00741 D52 -3.13793 0.00000 -0.00002 -0.00004 -0.00006 -3.13799 D53 0.00147 0.00000 -0.00003 -0.00006 -0.00009 0.00138 D54 3.13901 0.00000 -0.00001 0.00003 0.00003 3.13903 D55 -3.12932 0.00000 -0.00002 -0.00012 -0.00014 -3.12946 D56 0.00822 0.00000 0.00000 -0.00003 -0.00003 0.00819 D57 0.00261 0.00000 0.00002 0.00004 0.00006 0.00267 D58 3.14036 0.00000 0.00002 0.00005 0.00007 3.14043 D59 -3.13491 0.00000 0.00000 -0.00005 -0.00005 -3.13497 D60 0.00284 0.00000 0.00000 -0.00005 -0.00005 0.00279 D61 -0.00158 0.00000 0.00000 -0.00002 -0.00002 -0.00160 D62 3.13840 0.00000 0.00000 0.00003 0.00003 3.13843 D63 -3.13933 0.00000 0.00000 -0.00002 -0.00002 -3.13935 D64 0.00065 0.00000 0.00000 0.00003 0.00003 0.00068 D65 -0.00356 0.00000 -0.00001 0.00000 0.00000 -0.00356 D66 -3.14134 0.00000 0.00001 0.00003 0.00004 -3.14131 D67 3.13965 0.00000 -0.00001 -0.00004 -0.00005 3.13960 D68 0.00186 0.00000 0.00001 -0.00002 -0.00001 0.00184 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003162 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-3.105394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661069 1.093921 -0.182377 2 6 0 0.785849 1.324840 1.186070 3 6 0 1.357052 0.363896 2.041379 4 6 0 1.809418 -0.840535 1.466652 5 6 0 1.686276 -1.071207 0.100296 6 6 0 1.110078 -0.107041 -0.732927 7 1 0 1.016805 -0.290791 -1.799766 8 1 0 2.045013 -2.007321 -0.319903 9 1 0 2.270192 -1.598973 2.092894 10 6 0 1.448285 0.659758 3.473615 11 6 0 1.850278 -0.169500 4.460475 12 6 0 1.784845 0.170209 5.877695 13 6 0 1.294736 -0.659265 6.823691 14 6 0 1.072664 -0.363498 8.241550 15 6 0 1.469721 0.841286 8.855113 16 6 0 1.223377 1.071441 10.204802 17 6 0 0.575447 0.106344 10.982333 18 6 0 0.179253 -1.094854 10.393104 19 6 0 0.427434 -1.325277 9.041463 20 1 0 0.115576 -2.263838 8.588660 21 1 0 -0.322585 -1.854861 10.986291 22 1 0 0.385889 0.289553 12.036427 23 1 0 1.541515 2.007894 10.655796 24 1 0 1.984595 1.600489 8.273505 25 1 0 1.029379 -1.673046 6.520916 26 1 0 1.987641 1.210640 6.132799 27 1 0 2.076651 -1.209684 4.224874 28 1 0 1.155144 1.673175 3.750906 29 1 0 0.432939 2.262970 1.608602 30 1 0 0.214142 1.853275 -0.818733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393391 0.000000 3 C 2.441806 1.407565 0.000000 4 C 2.789287 2.411487 1.409113 0.000000 5 C 2.412205 2.780416 2.436331 1.391151 0.000000 6 C 1.395358 2.416186 2.824810 2.421825 1.398528 7 H 2.158685 3.402766 3.911365 3.405869 2.160435 8 H 3.398811 3.867395 3.416374 2.146782 1.087000 9 H 3.875282 3.402100 2.165486 1.086149 2.142414 10 C 3.764901 2.472653 1.465318 2.531639 3.798968 11 C 4.956463 3.753371 2.525829 3.068376 4.455461 12 C 6.232221 4.933813 3.864951 4.525429 5.910090 13 C 7.249839 5.998200 4.890935 5.384758 6.747372 14 C 8.558973 7.260340 6.249168 6.831516 8.194960 15 C 9.077112 7.714644 6.831367 7.585069 8.963891 16 C 10.402412 9.032893 8.195119 8.964059 10.339548 17 C 11.208630 9.873995 8.978747 9.641963 11.001786 18 C 10.810350 9.538992 8.559584 9.077646 10.402575 19 C 9.538675 8.298119 7.260763 7.715090 9.032923 20 H 9.407614 8.253861 7.163319 7.457740 8.714459 21 H 11.593188 10.362599 9.367791 9.808048 11.097500 22 H 12.248342 10.906972 10.042394 10.724909 12.083620 23 H 10.912218 9.524353 8.771826 9.624223 10.996380 24 H 8.573812 7.193379 6.384541 7.233431 8.603969 25 H 7.261260 6.124313 4.931811 5.181421 6.482136 26 H 6.454057 5.091902 4.225439 5.100197 6.456681 27 H 5.170524 4.162248 2.785970 2.795616 4.145323 28 H 4.006290 2.614594 2.162745 3.458993 4.597900 29 H 2.150888 1.087734 2.155867 3.398027 3.868148 30 H 1.086882 2.150658 3.421218 3.876145 3.400645 6 7 8 9 10 6 C 0.000000 7 H 1.086558 0.000000 8 H 2.157720 2.488711 0.000000 9 H 3.399557 4.293614 2.457446 0.000000 10 C 4.289214 5.375710 4.675486 2.771964 0.000000 11 C 5.246258 6.316645 5.125185 2.797349 1.350245 12 C 6.650752 7.729542 6.574157 4.205982 2.476395 13 C 7.579019 8.635799 7.308290 4.920874 3.603666 14 C 8.978218 10.041734 8.771892 6.384860 4.890945 15 C 9.641534 10.724420 9.624263 7.233480 5.384602 16 C 11.001617 12.083377 10.996512 8.604068 6.747514 17 C 11.729394 12.795881 11.591710 9.208821 7.579509 18 C 11.208514 12.248024 10.912478 8.574360 7.250410 19 C 9.873642 10.906409 9.524543 7.193975 5.998620 20 H 9.619397 10.612470 9.118718 6.876001 6.040465 21 H 11.935136 12.950812 11.552436 9.267172 8.117856 22 H 12.796020 13.862723 12.677034 10.295192 8.636405 23 H 11.591466 12.676762 11.697924 9.320072 7.308207 24 H 9.208488 10.294869 9.320225 6.965491 4.920523 25 H 7.421397 8.434722 6.923876 4.599183 3.860506 26 H 7.045892 8.131568 7.210820 4.928954 2.768688 27 H 5.170094 6.185784 4.614349 2.175854 2.110462 28 H 4.824517 5.889504 5.559623 3.833965 1.090797 29 H 3.399739 4.298786 4.955128 4.304026 2.660731 30 H 2.157059 2.490725 4.301758 4.962149 4.622969 11 12 13 14 15 11 C 0.000000 12 C 1.458834 0.000000 13 C 2.476547 1.350237 0.000000 14 C 3.865080 2.525837 1.465305 0.000000 15 C 4.525412 3.068333 2.531590 1.409120 0.000000 16 C 5.910180 4.455482 3.798993 2.436416 1.391156 17 C 6.651008 5.246337 4.289270 2.824866 2.421761 18 C 6.232551 4.956534 3.764937 2.441772 2.789151 19 C 4.934142 3.753461 2.472711 1.407552 2.411449 20 H 4.943415 4.007540 2.660863 2.155874 3.398014 21 H 7.081528 5.885569 4.623031 3.421182 3.876014 22 H 7.729826 6.316747 5.375767 3.911423 3.405856 23 H 6.574068 5.125089 4.675432 3.416417 2.146762 24 H 4.205959 2.797410 2.772066 2.165614 1.086164 25 H 2.679542 2.093335 1.090798 2.162723 3.458937 26 H 2.172630 1.090275 2.110448 2.786023 2.795650 27 H 1.090292 2.172804 2.769152 4.225838 5.100388 28 H 2.093359 2.679303 3.860281 4.931604 5.181113 29 H 4.007361 4.942920 6.039810 7.162652 7.457080 30 H 5.885457 7.081100 8.117092 9.366956 9.807340 16 17 18 19 20 16 C 0.000000 17 C 1.398492 0.000000 18 C 2.412154 1.395363 0.000000 19 C 2.780493 2.416283 1.393421 0.000000 20 H 3.868232 3.399840 2.150952 1.087741 0.000000 21 H 3.400584 2.157036 1.086887 2.150661 2.471412 22 H 2.160459 1.086559 2.158655 3.402824 4.298833 23 H 1.086992 2.157732 3.398796 3.867464 4.955204 24 H 2.142254 3.399399 3.875156 3.402149 4.304134 25 H 4.597919 4.824575 4.006352 2.614658 2.336586 26 H 4.145442 5.170275 5.170665 4.162385 4.648427 27 H 6.456868 7.046190 6.454485 5.092427 4.898947 28 H 6.482246 7.421896 7.261759 6.124563 6.323341 29 H 8.714309 9.619677 9.407807 8.253664 8.325498 30 H 11.097213 11.935136 11.593014 10.362054 10.269342 21 22 23 24 25 21 H 0.000000 22 H 2.490629 0.000000 23 H 4.301741 2.488837 0.000000 24 H 4.962029 4.293483 2.457155 0.000000 25 H 4.669093 5.889544 5.559571 3.834063 0.000000 26 H 6.187958 6.186019 4.614341 2.175917 3.063421 27 H 7.203426 8.131835 7.210821 4.929195 2.565793 28 H 8.184224 8.435403 6.923786 4.598605 4.345799 29 H 10.269781 10.613017 9.118428 6.875132 6.322879 30 H 12.385352 12.951056 11.552084 9.266455 8.183520 26 27 28 29 30 26 H 0.000000 27 H 3.083191 0.000000 28 H 2.565230 3.063446 0.000000 29 H 4.898250 4.648225 2.336430 0.000000 30 H 7.202921 6.187781 4.668996 2.471371 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3228329 0.1463457 0.1416333 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8386772720 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000051 0.000007 -0.000001 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109155321 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001048 0.000000556 0.000000114 2 6 0.000000332 -0.000000910 0.000001458 3 6 -0.000001072 -0.000001615 -0.000004222 4 6 -0.000000556 0.000002082 0.000002615 5 6 -0.000000971 -0.000000780 -0.000000843 6 6 -0.000000044 -0.000000631 -0.000000354 7 1 -0.000001218 -0.000000109 0.000000244 8 1 -0.000001377 -0.000000553 0.000000268 9 1 -0.000000476 -0.000001287 -0.000001703 10 6 0.007603220 0.003197697 -0.000408369 11 6 -0.007635669 -0.006466762 0.001197622 12 6 -0.007506052 0.006456032 -0.001893549 13 6 0.007539427 -0.003187113 0.001109872 14 6 0.000000915 -0.000000262 -0.000001637 15 6 -0.000000244 0.000000267 -0.000000381 16 6 0.000001349 0.000000904 -0.000001448 17 6 -0.000000149 -0.000002308 0.000001120 18 6 0.000000598 0.000002057 0.000002313 19 6 0.000000324 0.000001613 -0.000000107 20 1 0.000000683 -0.000000125 0.000000246 21 1 0.000001029 -0.000000346 -0.000000153 22 1 0.000001738 0.000000610 0.000000261 23 1 0.000001383 -0.000000194 0.000000099 24 1 0.000001238 -0.000000149 0.000000985 25 1 0.000000694 0.000000501 0.000000731 26 1 -0.000000727 0.000000138 -0.000002153 27 1 -0.000001828 0.000000261 -0.000001212 28 1 0.000000300 -0.000000502 -0.000001822 29 1 -0.000000449 0.000000723 -0.000000553 30 1 -0.000001352 0.000000204 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007635669 RMS 0.001942498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008674729 RMS 0.001017667 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.16D-08 DEPred=-3.11D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.06D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00141 0.00217 0.01268 0.01787 0.01885 Eigenvalues --- 0.02010 0.02045 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02245 0.02315 0.02344 0.02395 0.02482 Eigenvalues --- 0.02571 0.02666 0.02707 0.02786 0.02833 Eigenvalues --- 0.02892 0.11886 0.12205 0.12837 0.13586 Eigenvalues --- 0.13818 0.14764 0.15043 0.15518 0.15736 Eigenvalues --- 0.15881 0.15959 0.15981 0.16008 0.16108 Eigenvalues --- 0.16336 0.17349 0.20382 0.21133 0.21659 Eigenvalues --- 0.21902 0.21968 0.22291 0.22614 0.23372 Eigenvalues --- 0.24592 0.25722 0.33374 0.34026 0.34633 Eigenvalues --- 0.34859 0.35000 0.35052 0.35075 0.35125 Eigenvalues --- 0.35152 0.35174 0.35185 0.35205 0.35228 Eigenvalues --- 0.35264 0.35387 0.35495 0.36789 0.38021 Eigenvalues --- 0.39257 0.41641 0.42051 0.42354 0.42505 Eigenvalues --- 0.44667 0.45428 0.45762 0.46901 0.47217 Eigenvalues --- 0.47896 0.56714 0.599411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.81260806D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06668 -0.06304 -0.00364 Iteration 1 RMS(Cart)= 0.00004432 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R2 2.63684 0.00000 0.00000 0.00000 0.00000 2.63685 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65991 0.00000 0.00000 0.00000 0.00000 2.65991 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66284 0.00000 0.00000 0.00000 0.00000 2.66284 R7 2.76905 0.00000 0.00000 0.00001 0.00001 2.76906 R8 2.62889 0.00000 0.00000 0.00000 0.00000 2.62890 R9 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R10 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55159 0.00000 0.00000 0.00000 0.00000 2.55159 R14 2.06131 0.00000 0.00000 0.00000 0.00000 2.06130 R15 2.75680 0.00000 0.00000 -0.00001 -0.00001 2.75679 R16 2.06035 0.00000 0.00000 0.00000 0.00000 2.06035 R17 2.55158 0.00000 0.00000 0.00000 0.00000 2.55158 R18 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R19 2.76902 0.00000 0.00000 0.00000 0.00000 2.76903 R20 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R21 2.66285 0.00000 0.00000 0.00000 0.00000 2.66285 R22 2.65989 0.00000 0.00000 0.00000 0.00000 2.65989 R23 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R24 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R25 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63318 0.00000 0.00000 0.00000 0.00000 2.63319 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09591 0.00000 0.00000 0.00000 0.00000 2.09591 A2 2.08984 0.00000 0.00000 0.00000 0.00000 2.08983 A3 2.09743 0.00000 0.00000 0.00000 0.00000 2.09744 A4 2.11762 0.00000 0.00000 0.00000 0.00000 2.11762 A5 2.08906 0.00000 0.00000 0.00000 -0.00001 2.08905 A6 2.07650 0.00000 0.00000 0.00001 0.00001 2.07651 A7 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A8 2.07300 0.00000 0.00000 0.00000 0.00000 2.07300 A9 2.15466 0.00000 0.00000 0.00000 0.00000 2.15466 A10 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A11 2.09195 0.00000 0.00000 0.00001 0.00001 2.09196 A12 2.08066 0.00000 0.00000 -0.00001 -0.00001 2.08065 A13 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A14 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A15 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A16 2.08389 0.00000 0.00000 0.00000 0.00000 2.08389 A17 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A18 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A19 2.22548 0.00000 0.00000 -0.00002 -0.00002 2.22546 A20 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A21 2.05421 0.00000 0.00001 0.00002 0.00002 2.05423 A22 2.15755 0.00020 -0.00001 -0.00001 -0.00002 2.15753 A23 2.08267 0.00068 0.00000 -0.00001 -0.00001 2.08266 A24 2.02796 -0.00020 0.00001 0.00001 0.00002 2.02797 A25 2.15779 0.00021 0.00000 0.00000 0.00001 2.15780 A26 2.02771 -0.00021 0.00000 -0.00002 -0.00002 2.02769 A27 2.08268 0.00069 0.00000 0.00001 0.00001 2.08268 A28 2.22552 0.00000 0.00000 0.00000 0.00000 2.22552 A29 2.05418 0.00000 0.00000 0.00000 0.00001 2.05418 A30 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A31 2.15459 0.00000 0.00000 0.00000 0.00001 2.15460 A32 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A33 2.05548 0.00000 0.00000 -0.00001 -0.00001 2.05548 A34 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A35 2.09212 0.00000 0.00000 0.00000 0.00001 2.09213 A36 2.08038 0.00000 0.00000 0.00000 -0.00001 2.08037 A37 2.10282 0.00000 0.00000 0.00000 0.00001 2.10282 A38 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A39 2.09376 0.00000 0.00000 0.00000 -0.00001 2.09375 A40 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A41 2.09883 0.00000 0.00000 0.00000 0.00000 2.09882 A42 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 A43 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A44 2.09738 0.00000 0.00000 0.00001 0.00001 2.09739 A45 2.08979 0.00000 0.00000 -0.00001 -0.00001 2.08978 A46 2.11755 0.00000 0.00000 0.00001 0.00001 2.11755 A47 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A48 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 D1 -0.00356 0.00000 0.00000 -0.00001 -0.00001 -0.00356 D2 -3.14073 0.00000 0.00000 -0.00001 -0.00001 -3.14073 D3 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13954 D4 0.00238 0.00000 0.00000 -0.00001 -0.00001 0.00237 D5 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D6 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D7 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D8 0.00072 0.00000 0.00000 0.00000 0.00001 0.00072 D9 0.00767 0.00000 0.00000 0.00001 0.00001 0.00768 D10 -3.13092 0.00000 0.00000 0.00000 -0.00001 -3.13092 D11 -3.13832 0.00000 0.00000 0.00001 0.00001 -3.13831 D12 0.00628 0.00000 0.00000 -0.00001 0.00000 0.00628 D13 -0.00658 0.00000 0.00000 -0.00001 -0.00001 -0.00659 D14 3.12459 0.00000 0.00001 -0.00001 -0.00001 3.12458 D15 3.13185 0.00000 0.00000 0.00001 0.00000 3.13186 D16 -0.02016 0.00000 0.00000 0.00000 0.00001 -0.02015 D17 3.03188 0.00000 0.00002 -0.00006 -0.00004 3.03184 D18 -0.11262 0.00000 0.00002 -0.00009 -0.00007 -0.11269 D19 -0.10652 0.00000 0.00002 -0.00008 -0.00006 -0.10658 D20 3.03216 0.00000 0.00002 -0.00010 -0.00009 3.03208 D21 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D22 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D23 -3.12983 0.00000 0.00000 0.00001 0.00001 -3.12982 D24 0.00777 0.00000 -0.00001 0.00001 0.00001 0.00777 D25 0.00291 0.00000 0.00000 -0.00001 -0.00001 0.00290 D26 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D27 -3.13467 0.00000 0.00000 -0.00001 -0.00001 -3.13468 D28 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D29 -3.03250 -0.00216 0.00000 -0.00002 -0.00002 -3.03251 D30 -0.08350 0.00216 0.00000 -0.00005 -0.00005 -0.08356 D31 0.11208 -0.00216 0.00000 0.00001 0.00001 0.11210 D32 3.06107 0.00216 0.00000 -0.00002 -0.00002 3.06105 D33 2.32478 0.00867 0.00000 0.00000 0.00000 2.32478 D34 -0.62978 0.00439 0.00000 0.00007 0.00006 -0.62971 D35 -0.62975 0.00439 0.00000 0.00004 0.00004 -0.62971 D36 2.69888 0.00010 0.00001 0.00010 0.00010 2.69898 D37 -3.03303 -0.00216 0.00000 0.00003 0.00003 -3.03301 D38 0.11220 -0.00216 0.00001 0.00004 0.00005 0.11225 D39 -0.08404 0.00216 -0.00001 -0.00003 -0.00004 -0.08408 D40 3.06120 0.00216 0.00001 -0.00002 -0.00002 3.06118 D41 -0.10638 0.00000 0.00006 -0.00009 -0.00003 -0.10641 D42 3.03303 0.00000 0.00006 -0.00007 -0.00002 3.03301 D43 3.03166 0.00000 0.00005 -0.00010 -0.00005 3.03161 D44 -0.11211 0.00000 0.00005 -0.00008 -0.00004 -0.11215 D45 3.13312 0.00000 0.00000 0.00002 0.00002 3.13314 D46 -0.01930 0.00000 0.00000 -0.00002 -0.00001 -0.01931 D47 -0.00631 0.00000 0.00000 0.00001 0.00001 -0.00630 D48 3.12446 0.00000 0.00001 -0.00003 -0.00002 3.12444 D49 -3.13212 0.00000 0.00000 -0.00002 -0.00002 -3.13214 D50 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D51 0.00741 0.00000 0.00000 -0.00001 -0.00001 0.00741 D52 -3.13799 0.00000 0.00000 0.00002 0.00001 -3.13798 D53 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D54 3.13903 0.00000 0.00000 -0.00002 -0.00002 3.13901 D55 -3.12946 0.00000 -0.00001 0.00004 0.00003 -3.12943 D56 0.00819 0.00000 0.00000 0.00001 0.00001 0.00820 D57 0.00267 0.00000 0.00000 -0.00001 0.00000 0.00267 D58 3.14043 0.00000 0.00000 -0.00002 -0.00001 3.14041 D59 -3.13497 0.00000 0.00000 0.00002 0.00001 -3.13495 D60 0.00279 0.00000 0.00000 0.00001 0.00000 0.00279 D61 -0.00160 0.00000 0.00000 0.00001 0.00001 -0.00159 D62 3.13843 0.00000 0.00000 -0.00001 -0.00001 3.13842 D63 -3.13935 0.00000 0.00000 0.00002 0.00002 -3.13933 D64 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D65 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D66 -3.14131 0.00000 0.00000 -0.00002 -0.00002 -3.14133 D67 3.13960 0.00000 0.00000 0.00002 0.00002 3.13961 D68 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-6.462981D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4076 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4653 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3502 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4588 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0903 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3502 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0903 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4653 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4091 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4076 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.087 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7388 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1741 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3305 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6944 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7731 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7739 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4528 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9243 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8598 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2132 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4856 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5552 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9588 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.398 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.353 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2486 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5105 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.792 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6973 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6184 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.3279 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.1933 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6321 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1793 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.3286 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.513 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6956 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7911 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4492 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7802 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7705 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9305 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8699 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1967 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4826 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5535 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9636 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3961 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2539 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3496 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0925 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1712 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7362 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3265 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9759 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6973 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2037 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9503 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.883 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1364 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1057 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8718 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8071 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.041 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4394 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3883 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8123 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3601 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3769 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.0259 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4421 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.1551 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.7141 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.4526 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.1031 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.7301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0807 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8516 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.3259 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4449 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1665 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9328 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.6034 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1629 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -173.7492 -DE/DX = -0.0022 ! ! D30 D(3,10,11,27) -4.7845 -DE/DX = 0.0022 ! ! D31 D(28,10,11,12) 6.4217 -DE/DX = -0.0022 ! ! D32 D(28,10,11,27) 175.3865 -DE/DX = 0.0022 ! ! D33 D(10,11,12,13) 133.2001 -DE/DX = 0.0087 ! ! D34 D(10,11,12,26) -36.0836 -DE/DX = 0.0044 ! ! D35 D(27,11,12,13) -36.0818 -DE/DX = 0.0044 ! ! D36 D(27,11,12,26) 154.6345 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -173.7801 -DE/DX = -0.0022 ! ! D38 D(11,12,13,25) 6.4286 -DE/DX = -0.0022 ! ! D39 D(26,12,13,14) -4.8149 -DE/DX = 0.0022 ! ! D40 D(26,12,13,25) 175.3937 -DE/DX = 0.0022 ! ! D41 D(12,13,14,15) -6.0949 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 173.7798 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 173.7015 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.4237 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5143 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.1057 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3616 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.0183 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4571 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3244 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4248 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7937 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0792 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8534 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3048 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4694 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.153 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9331 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6203 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1598 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0915 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8187 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8714 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0388 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2038 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9838 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8856 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01861780 RMS(Int)= 0.00368695 Iteration 2 RMS(Cart)= 0.00016128 RMS(Int)= 0.00368639 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00368639 Iteration 1 RMS(Cart)= 0.00939827 RMS(Int)= 0.00186689 Iteration 2 RMS(Cart)= 0.00475328 RMS(Int)= 0.00208738 Iteration 3 RMS(Cart)= 0.00240679 RMS(Int)= 0.00233744 Iteration 4 RMS(Cart)= 0.00121938 RMS(Int)= 0.00248898 Iteration 5 RMS(Cart)= 0.00061798 RMS(Int)= 0.00257091 Iteration 6 RMS(Cart)= 0.00031324 RMS(Int)= 0.00261362 Iteration 7 RMS(Cart)= 0.00015878 RMS(Int)= 0.00263556 Iteration 8 RMS(Cart)= 0.00008049 RMS(Int)= 0.00264675 Iteration 9 RMS(Cart)= 0.00004080 RMS(Int)= 0.00265244 Iteration 10 RMS(Cart)= 0.00002069 RMS(Int)= 0.00265533 Iteration 11 RMS(Cart)= 0.00001049 RMS(Int)= 0.00265679 Iteration 12 RMS(Cart)= 0.00000532 RMS(Int)= 0.00265754 Iteration 13 RMS(Cart)= 0.00000270 RMS(Int)= 0.00265791 Iteration 14 RMS(Cart)= 0.00000137 RMS(Int)= 0.00265811 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.00265820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706499 1.107754 -0.205370 2 6 0 0.811597 1.337644 1.164914 3 6 0 1.349201 0.366814 2.030835 4 6 0 1.788501 -0.846643 1.465007 5 6 0 1.685008 -1.076316 0.096842 6 6 0 1.142082 -0.102148 -0.747089 7 1 0 1.064080 -0.285172 -1.815287 8 1 0 2.033115 -2.019560 -0.316316 9 1 0 2.223620 -1.613129 2.099796 10 6 0 1.420889 0.662344 3.464267 11 6 0 1.789507 -0.173486 4.458638 12 6 0 1.724173 0.174024 5.873968 13 6 0 1.266601 -0.661948 6.830533 14 6 0 1.063867 -0.366453 8.251355 15 6 0 1.448691 0.847374 8.854832 16 6 0 1.221761 1.076598 10.208090 17 6 0 0.606022 0.101561 10.999334 18 6 0 0.222412 -1.108590 10.420163 19 6 0 0.451151 -1.338053 9.064920 20 1 0 0.149277 -2.283641 8.620021 21 1 0 -0.254407 -1.876329 11.023993 22 1 0 0.431576 0.284100 12.056159 23 1 0 1.529950 2.020178 10.651085 24 1 0 1.938791 1.614573 8.262358 25 1 0 1.015309 -1.681452 6.535025 26 1 0 1.927013 1.216188 6.121870 27 1 0 2.015250 -1.215397 4.230161 28 1 0 1.142421 1.681498 3.735628 29 1 0 0.469312 2.282796 1.580502 30 1 0 0.285413 1.874874 -0.850036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393403 0.000000 3 C 2.441858 1.407603 0.000000 4 C 2.789365 2.411536 1.409122 0.000000 5 C 2.412256 2.780436 2.436333 1.391164 0.000000 6 C 1.395369 2.416190 2.824833 2.421880 1.398568 7 H 2.158689 3.402774 3.911397 3.405930 2.160485 8 H 3.398870 3.867424 3.416378 2.146784 1.087008 9 H 3.875391 3.402186 2.165534 1.086180 2.142451 10 C 3.764967 2.472709 1.465334 2.531644 3.798980 11 C 4.956557 3.753457 2.525871 3.068382 4.455478 12 C 6.234249 4.935787 3.866192 4.526018 5.911013 13 C 7.276641 6.025333 4.909407 5.394012 6.759391 14 C 8.591693 7.292820 6.270085 6.841797 8.208885 15 C 9.094279 7.731824 6.841621 7.589116 8.969884 16 C 10.426247 9.056236 8.208991 8.970036 10.348284 17 C 11.250240 9.913928 9.003146 9.654052 11.018890 18 C 10.865012 9.591186 8.592282 9.094838 10.426466 19 C 9.590904 8.348614 7.293244 7.732313 9.056342 20 H 9.470987 8.314505 7.202923 7.479722 8.744180 21 H 11.658760 10.424367 9.406388 9.828934 11.126724 22 H 12.292237 10.948680 10.067572 10.737426 12.101532 23 H 10.925805 9.537784 8.779237 9.626502 11.000199 24 H 8.571921 7.191730 6.382508 7.230778 8.601218 25 H 7.301231 6.163971 4.959295 5.196135 6.501146 26 H 6.444795 5.082354 4.218042 5.095177 6.450977 27 H 5.175306 4.166837 2.789990 2.798833 4.148822 28 H 4.006330 2.614623 2.162747 3.458994 4.597903 29 H 2.150888 1.087743 2.155920 3.398086 3.868177 30 H 1.086913 2.150700 3.421302 3.876255 3.400731 6 7 8 9 10 6 C 0.000000 7 H 1.086567 0.000000 8 H 2.157771 2.488784 0.000000 9 H 3.399639 4.293702 2.457453 0.000000 10 C 4.289254 5.375759 4.675493 2.771991 0.000000 11 C 5.246317 6.316712 5.125185 2.797349 1.350283 12 C 6.652330 7.731185 6.574715 4.205679 2.477316 13 C 7.599292 8.656395 7.314924 4.919401 3.620677 14 C 9.002664 10.066969 8.779361 6.382860 4.909389 15 C 9.653626 10.736947 9.626569 7.230844 5.393812 16 C 11.018700 12.101275 11.000346 8.601325 6.759468 17 C 11.760413 12.828635 11.600848 9.206441 7.599718 18 C 11.250167 12.291975 10.926138 8.572509 7.277160 19 C 9.913645 10.948202 9.538063 7.192375 6.025719 20 H 9.668885 10.664258 9.136559 6.875014 6.072695 21 H 11.985670 13.004510 11.569610 9.265591 8.148677 22 H 12.828763 13.897522 12.686603 10.292719 8.656929 23 H 11.600564 12.686296 11.698570 9.317008 7.314777 24 H 9.206086 10.292380 9.317160 6.962497 4.919009 25 H 7.452481 8.466386 6.934777 4.597385 3.884255 26 H 7.038233 8.123866 7.206356 4.926468 2.761478 27 H 5.174433 6.190111 4.617082 2.177168 2.113236 28 H 4.824536 5.889532 5.559624 3.833993 1.090806 29 H 3.399743 4.298789 4.955165 4.304125 2.660814 30 H 2.157103 2.490749 4.301853 4.962290 4.623067 11 12 13 14 15 11 C 0.000000 12 C 1.458832 0.000000 13 C 2.477481 1.350274 0.000000 14 C 3.866327 2.525883 1.465316 0.000000 15 C 4.526018 3.068362 2.531599 1.409131 0.000000 16 C 5.911112 4.455522 3.799005 2.436419 1.391168 17 C 6.652592 5.246416 4.289313 2.824898 2.421820 18 C 6.234580 4.956640 3.765005 2.441832 2.789232 19 C 4.936116 3.753550 2.472763 1.407592 2.411496 20 H 4.945727 4.007646 2.660934 2.155922 3.398068 21 H 7.083865 5.885702 4.623125 3.421271 3.876126 22 H 7.731473 6.316835 5.375819 3.911463 3.405920 23 H 6.574643 5.125120 4.675443 3.416423 2.146764 24 H 4.205678 2.797436 2.772095 2.165658 1.086195 25 H 2.680434 2.093389 1.090807 2.162722 3.458943 26 H 2.171737 1.090277 2.113230 2.790067 2.798910 27 H 1.090293 2.171939 2.762014 4.218511 5.095449 28 H 2.093425 2.680188 3.884018 4.959038 5.195750 29 H 4.007481 4.945244 6.072068 7.202242 7.479004 30 H 5.885584 7.083442 8.147965 9.405575 9.828196 16 17 18 19 20 16 C 0.000000 17 C 1.398534 0.000000 18 C 2.412202 1.395371 0.000000 19 C 2.780506 2.416284 1.393435 0.000000 20 H 3.868254 3.399843 2.150954 1.087750 0.000000 21 H 3.400669 2.157080 1.086918 2.150703 2.471425 22 H 2.160510 1.086569 2.158661 3.402833 4.298840 23 H 1.087000 2.157780 3.398849 3.867485 4.955233 24 H 2.142294 3.399487 3.875267 3.402231 4.304225 25 H 4.597920 4.824593 4.006389 2.614682 2.336632 26 H 4.148983 5.174655 5.175478 4.166995 4.652946 27 H 6.451241 7.038608 6.445294 5.082946 4.888137 28 H 6.501151 7.452874 7.301645 6.164161 6.369141 29 H 8.743933 9.669067 9.471118 8.314288 8.396999 30 H 11.126371 11.985616 11.658577 10.423853 10.343779 21 22 23 24 25 21 H 0.000000 22 H 2.490661 0.000000 23 H 4.301832 2.488901 0.000000 24 H 4.962171 4.293574 2.457169 0.000000 25 H 4.669152 5.889571 5.559575 3.834094 0.000000 26 H 6.192985 6.190388 4.617125 2.177278 3.065651 27 H 7.193353 8.124208 7.206437 4.926783 2.555287 28 H 8.229795 8.466950 6.934582 4.596735 4.377467 29 H 10.344158 10.664689 9.136159 6.874089 6.368726 30 H 12.464168 13.004683 11.569173 9.264834 8.229176 26 27 28 29 30 26 H 0.000000 27 H 3.082037 0.000000 28 H 2.554653 3.065679 0.000000 29 H 4.887389 4.652737 2.336494 0.000000 30 H 7.192788 6.192778 4.669066 2.471383 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3624620 0.1457640 0.1407464 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.3633403532 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003241 0.002640 -0.000147 Rot= 1.000000 -0.000137 0.000000 -0.000006 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110200367 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008178 0.000028726 0.000019330 2 6 0.000010640 -0.000001749 -0.000047036 3 6 -0.000090803 0.000055463 0.000132468 4 6 0.000024094 -0.000039537 -0.000017410 5 6 -0.000001093 0.000021024 0.000006534 6 6 0.000010220 -0.000025044 0.000007864 7 1 -0.000002424 -0.000004303 0.000008028 8 1 -0.000003522 0.000006304 -0.000001393 9 1 -0.000039767 0.000009316 -0.000003785 10 6 0.007122118 0.002740666 -0.000535965 11 6 -0.006210624 -0.005390579 0.002142814 12 6 -0.006012596 0.005377832 -0.002703895 13 6 0.007056975 -0.002731956 0.001195867 14 6 -0.000066613 -0.000038080 -0.000147056 15 6 0.000025996 0.000025335 0.000019518 16 6 0.000011082 -0.000017826 -0.000004792 17 6 0.000000747 0.000014352 -0.000003901 18 6 0.000007358 -0.000020985 -0.000017584 19 6 -0.000002921 -0.000001313 0.000046446 20 1 -0.000007321 0.000009419 -0.000004784 21 1 0.000009310 0.000016916 -0.000011912 22 1 0.000000764 0.000004216 -0.000007894 23 1 -0.000002240 -0.000006365 0.000001122 24 1 -0.000035153 -0.000007734 0.000007050 25 1 -0.000097507 0.000076091 -0.000062819 26 1 -0.000808334 0.000050215 0.000081215 27 1 -0.000803547 -0.000048612 -0.000165240 28 1 -0.000103411 -0.000077801 0.000053805 29 1 -0.000008487 -0.000008447 0.000001605 30 1 0.000008881 -0.000015547 0.000011802 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122118 RMS 0.001710339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007749804 RMS 0.000918743 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00217 0.01267 0.01787 0.01885 Eigenvalues --- 0.02009 0.02038 0.02052 0.02063 0.02106 Eigenvalues --- 0.02131 0.02141 0.02153 0.02175 0.02186 Eigenvalues --- 0.02245 0.02315 0.02344 0.02395 0.02482 Eigenvalues --- 0.02570 0.02664 0.02707 0.02785 0.02833 Eigenvalues --- 0.02886 0.11896 0.12217 0.12843 0.13591 Eigenvalues --- 0.13823 0.14763 0.15057 0.15519 0.15736 Eigenvalues --- 0.15881 0.15959 0.15981 0.16008 0.16109 Eigenvalues --- 0.16337 0.17348 0.20381 0.21133 0.21660 Eigenvalues --- 0.21901 0.21968 0.22291 0.22614 0.23372 Eigenvalues --- 0.24592 0.25722 0.33374 0.34026 0.34634 Eigenvalues --- 0.34859 0.34999 0.35052 0.35075 0.35125 Eigenvalues --- 0.35152 0.35174 0.35185 0.35205 0.35228 Eigenvalues --- 0.35265 0.35387 0.35495 0.36791 0.38022 Eigenvalues --- 0.39258 0.41641 0.42051 0.42355 0.42505 Eigenvalues --- 0.44667 0.45428 0.45762 0.46901 0.47217 Eigenvalues --- 0.47896 0.56714 0.599421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.24005817D-05 EMin= 1.41103549D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01995961 RMS(Int)= 0.00010320 Iteration 2 RMS(Cart)= 0.00020625 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002128 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000132 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00003 0.00000 -0.00013 -0.00013 2.63303 R2 2.63687 0.00001 0.00000 0.00008 0.00008 2.63695 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65999 0.00000 0.00000 0.00015 0.00015 2.66013 R5 2.05554 0.00000 0.00000 0.00001 0.00001 2.05555 R6 2.66285 0.00002 0.00000 0.00028 0.00028 2.66314 R7 2.76908 -0.00012 0.00000 -0.00090 -0.00090 2.76818 R8 2.62892 -0.00003 0.00000 -0.00014 -0.00014 2.62878 R9 2.05258 -0.00002 0.00000 -0.00008 -0.00008 2.05250 R10 2.64291 -0.00003 0.00000 -0.00004 -0.00004 2.64287 R11 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05414 R12 2.05331 -0.00001 0.00000 -0.00003 -0.00003 2.05328 R13 2.55167 0.00004 0.00000 0.00111 0.00111 2.55277 R14 2.06132 -0.00003 0.00000 -0.00007 -0.00007 2.06125 R15 2.75679 -0.00091 0.00000 -0.00489 -0.00489 2.75191 R16 2.06035 -0.00009 0.00000 -0.00018 -0.00018 2.06018 R17 2.55165 0.00004 0.00000 0.00106 0.00106 2.55270 R18 2.06033 -0.00008 0.00000 -0.00014 -0.00014 2.06018 R19 2.76905 -0.00012 0.00000 -0.00100 -0.00100 2.76805 R20 2.06133 -0.00003 0.00000 -0.00006 -0.00006 2.06126 R21 2.66287 0.00001 0.00000 0.00025 0.00025 2.66312 R22 2.65996 0.00000 0.00000 0.00018 0.00018 2.66015 R23 2.62893 -0.00002 0.00000 -0.00010 -0.00010 2.62883 R24 2.05261 -0.00003 0.00000 -0.00007 -0.00007 2.05254 R25 2.64285 -0.00002 0.00000 0.00002 0.00002 2.64287 R26 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R27 2.63687 0.00000 0.00000 -0.00001 -0.00001 2.63686 R28 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05330 R29 2.63321 -0.00003 0.00000 -0.00008 -0.00008 2.63313 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R31 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 A1 2.09589 0.00000 0.00000 0.00006 0.00006 2.09595 A2 2.08984 0.00000 0.00000 -0.00006 -0.00006 2.08978 A3 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A4 2.11763 -0.00001 0.00000 0.00005 0.00005 2.11767 A5 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 A6 2.07652 0.00000 0.00000 -0.00003 -0.00003 2.07648 A7 2.05554 -0.00001 0.00000 -0.00017 -0.00017 2.05537 A8 2.07301 0.00006 0.00000 0.00021 0.00021 2.07322 A9 2.15463 -0.00005 0.00000 -0.00004 -0.00004 2.15459 A10 2.11050 0.00000 0.00000 0.00007 0.00007 2.11057 A11 2.09197 -0.00001 0.00000 0.00012 0.00012 2.09209 A12 2.08066 0.00001 0.00000 -0.00018 -0.00018 2.08048 A13 2.10288 0.00000 0.00000 0.00003 0.00003 2.10292 A14 2.08661 0.00000 0.00000 0.00000 0.00000 2.08660 A15 2.09369 0.00000 0.00000 -0.00003 -0.00003 2.09366 A16 2.08390 0.00000 0.00000 -0.00003 -0.00003 2.08387 A17 2.10053 0.00000 0.00000 0.00006 0.00006 2.10059 A18 2.09875 -0.00001 0.00000 -0.00002 -0.00002 2.09872 A19 2.22547 0.00002 0.00000 0.00006 0.00006 2.22552 A20 2.00347 0.00004 0.00000 0.00025 0.00025 2.00372 A21 2.05424 -0.00006 0.00000 -0.00030 -0.00030 2.05394 A22 2.15889 -0.00005 0.00000 -0.00104 -0.00114 2.15775 A23 2.08718 0.00036 0.00000 -0.00304 -0.00314 2.08404 A24 2.02664 0.00015 0.00000 0.00053 0.00042 2.02707 A25 2.15915 -0.00009 0.00000 -0.00105 -0.00116 2.15800 A26 2.02635 0.00016 0.00000 0.00032 0.00021 2.02657 A27 2.08720 0.00039 0.00000 -0.00289 -0.00299 2.08421 A28 2.22553 0.00008 0.00000 0.00015 0.00015 2.22567 A29 2.05420 -0.00009 0.00000 -0.00051 -0.00051 2.05369 A30 2.00345 0.00001 0.00000 0.00037 0.00037 2.00382 A31 2.15458 0.00000 0.00000 -0.00005 -0.00005 2.15453 A32 2.07312 0.00001 0.00000 0.00025 0.00025 2.07336 A33 2.05549 -0.00001 0.00000 -0.00020 -0.00020 2.05529 A34 2.11061 0.00000 0.00000 0.00006 0.00006 2.11067 A35 2.09214 0.00000 0.00000 -0.00005 -0.00005 2.09209 A36 2.08038 0.00000 0.00000 -0.00001 -0.00001 2.08037 A37 2.10284 0.00000 0.00000 0.00007 0.00007 2.10290 A38 2.08658 0.00000 0.00000 0.00001 0.00001 2.08659 A39 2.09376 -0.00001 0.00000 -0.00008 -0.00008 2.09368 A40 2.08386 0.00000 0.00000 -0.00007 -0.00007 2.08379 A41 2.09883 0.00000 0.00000 -0.00002 -0.00002 2.09881 A42 2.10048 0.00000 0.00000 0.00009 0.00009 2.10058 A43 2.09598 0.00000 0.00000 0.00007 0.00007 2.09606 A44 2.09740 0.00000 0.00000 0.00002 0.00002 2.09742 A45 2.08980 0.00000 0.00000 -0.00009 -0.00009 2.08971 A46 2.11757 0.00000 0.00000 0.00007 0.00007 2.11764 A47 2.07653 -0.00001 0.00000 -0.00008 -0.00008 2.07645 A48 2.08908 0.00000 0.00000 0.00001 0.00001 2.08910 D1 -0.00356 0.00000 0.00000 -0.00006 -0.00006 -0.00362 D2 -3.14073 0.00000 0.00000 -0.00007 -0.00007 -3.14081 D3 3.13954 0.00000 0.00000 -0.00012 -0.00012 3.13942 D4 0.00237 0.00000 0.00000 -0.00013 -0.00013 0.00223 D5 -0.00184 0.00000 0.00000 0.00025 0.00025 -0.00159 D6 -3.13936 0.00000 0.00000 -0.00005 -0.00005 -3.13940 D7 3.13824 0.00000 0.00000 0.00031 0.00031 3.13855 D8 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D9 0.00768 -0.00001 0.00000 -0.00021 -0.00021 0.00746 D10 -3.13092 -0.00001 0.00000 -0.00054 -0.00054 -3.13146 D11 -3.13831 -0.00001 0.00000 -0.00020 -0.00020 -3.13851 D12 0.00628 -0.00001 0.00000 -0.00053 -0.00053 0.00575 D13 -0.00659 0.00000 0.00000 0.00030 0.00030 -0.00629 D14 3.12458 0.00001 0.00000 0.00064 0.00064 3.12522 D15 3.13186 0.00001 0.00000 0.00065 0.00065 3.13251 D16 -0.02015 0.00002 0.00000 0.00098 0.00098 -0.01917 D17 3.03184 -0.00001 0.00000 0.00376 0.00376 3.03560 D18 -0.11269 0.00007 0.00000 0.00365 0.00365 -0.10904 D19 -0.10658 -0.00002 0.00000 0.00341 0.00341 -0.10316 D20 3.03208 0.00006 0.00000 0.00330 0.00330 3.03538 D21 0.00142 0.00000 0.00000 -0.00012 -0.00012 0.00130 D22 3.13901 0.00000 0.00000 0.00006 0.00006 3.13907 D23 -3.12982 -0.00001 0.00000 -0.00045 -0.00045 -3.13027 D24 0.00777 -0.00001 0.00000 -0.00028 -0.00028 0.00749 D25 0.00290 0.00000 0.00000 -0.00016 -0.00016 0.00273 D26 3.14042 0.00000 0.00000 0.00013 0.00013 3.14055 D27 -3.13468 0.00000 0.00000 -0.00034 -0.00034 -3.13502 D28 0.00284 0.00000 0.00000 -0.00004 -0.00004 0.00280 D29 -3.04822 -0.00176 0.00000 0.01401 0.01399 -3.03423 D30 -0.06784 0.00180 0.00000 -0.01312 -0.01310 -0.08094 D31 0.09639 -0.00183 0.00000 0.01413 0.01411 0.11049 D32 3.07677 0.00172 0.00000 -0.01301 -0.01299 3.06378 D33 2.38761 0.00775 0.00000 0.00000 0.00000 2.38761 D34 -0.59789 0.00429 0.00000 0.02705 0.02706 -0.57083 D35 -0.59789 0.00429 0.00000 0.02658 0.02659 -0.57130 D36 2.69979 0.00082 0.00000 0.05363 0.05364 2.75344 D37 -3.04872 -0.00175 0.00000 0.01442 0.01440 -3.03432 D38 0.09654 -0.00184 0.00000 0.01369 0.01367 0.11020 D39 -0.06836 0.00180 0.00000 -0.01324 -0.01322 -0.08158 D40 3.07690 0.00172 0.00000 -0.01398 -0.01396 3.06294 D41 -0.10641 -0.00003 0.00000 -0.00414 -0.00414 -0.11055 D42 3.03301 -0.00002 0.00000 -0.00364 -0.00364 3.02937 D43 3.03161 0.00005 0.00000 -0.00343 -0.00343 3.02819 D44 -0.11215 0.00006 0.00000 -0.00293 -0.00293 -0.11508 D45 3.13314 0.00001 0.00000 0.00045 0.00045 3.13359 D46 -0.01931 0.00002 0.00000 -0.00001 -0.00001 -0.01932 D47 -0.00630 0.00000 0.00000 -0.00005 -0.00005 -0.00635 D48 3.12444 0.00001 0.00000 -0.00050 -0.00050 3.12394 D49 -3.13214 -0.00001 0.00000 -0.00034 -0.00034 -3.13248 D50 0.00566 -0.00001 0.00000 -0.00022 -0.00022 0.00545 D51 0.00741 0.00000 0.00000 0.00012 0.00012 0.00753 D52 -3.13798 0.00000 0.00000 0.00025 0.00025 -3.13773 D53 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D54 3.13901 0.00000 0.00000 -0.00026 -0.00026 3.13875 D55 -3.12943 -0.00001 0.00000 0.00045 0.00045 -3.12898 D56 0.00820 -0.00001 0.00000 0.00019 0.00019 0.00840 D57 0.00267 0.00000 0.00000 -0.00003 -0.00003 0.00264 D58 3.14041 0.00000 0.00000 -0.00015 -0.00015 3.14026 D59 -3.13495 0.00000 0.00000 0.00023 0.00023 -3.13472 D60 0.00279 0.00000 0.00000 0.00010 0.00010 0.00290 D61 -0.00159 0.00000 0.00000 0.00010 0.00010 -0.00149 D62 3.13842 0.00000 0.00000 -0.00019 -0.00019 3.13823 D63 -3.13933 0.00000 0.00000 0.00023 0.00023 -3.13910 D64 0.00068 0.00000 0.00000 -0.00006 -0.00006 0.00062 D65 -0.00356 0.00000 0.00000 -0.00016 -0.00016 -0.00371 D66 -3.14133 0.00000 0.00000 -0.00028 -0.00028 3.14157 D67 3.13961 0.00000 0.00000 0.00013 0.00013 3.13975 D68 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.081168 0.001800 NO RMS Displacement 0.020020 0.001200 NO Predicted change in Energy=-4.173981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704108 1.110977 -0.196530 2 6 0 0.822729 1.342726 1.172269 3 6 0 1.356708 0.367995 2.036174 4 6 0 1.777955 -0.851604 1.469450 5 6 0 1.661026 -1.083038 0.102738 6 6 0 1.122176 -0.104783 -0.739041 7 1 0 1.033550 -0.289324 -1.806131 8 1 0 1.995249 -2.031014 -0.311043 9 1 0 2.209264 -1.621743 2.102341 10 6 0 1.443855 0.665849 3.467780 11 6 0 1.815471 -0.170996 4.460976 12 6 0 1.749499 0.174857 5.874018 13 6 0 1.293941 -0.664407 6.829452 14 6 0 1.074279 -0.367466 8.246907 15 6 0 1.441955 0.851418 8.851186 16 6 0 1.199855 1.081735 10.201573 17 6 0 0.585597 0.102941 10.989340 18 6 0 0.218842 -1.112095 10.409490 19 6 0 0.462820 -1.342762 9.057156 20 1 0 0.174260 -2.292289 8.611822 21 1 0 -0.256457 -1.882864 11.010601 22 1 0 0.399435 0.286398 12.043993 23 1 0 1.495174 2.029095 10.645242 24 1 0 1.930962 1.621549 8.261690 25 1 0 1.058261 -1.687700 6.534303 26 1 0 1.923581 1.222523 6.120250 27 1 0 2.018559 -1.217242 4.231505 28 1 0 1.175786 1.687587 3.739752 29 1 0 0.494118 2.292485 1.588406 30 1 0 0.286120 1.881191 -0.839468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393337 0.000000 3 C 2.441899 1.407681 0.000000 4 C 2.789329 2.411609 1.409272 0.000000 5 C 2.412250 2.780462 2.436448 1.391092 0.000000 6 C 1.395411 2.416208 2.824950 2.421822 1.398546 7 H 2.158748 3.402779 3.911497 3.405838 2.160437 8 H 3.398862 3.867447 3.416491 2.146714 1.087005 9 H 3.875314 3.402293 2.165708 1.086137 2.142238 10 C 3.764642 2.472516 1.464858 2.531326 3.798589 11 C 4.956908 3.753996 2.525993 3.068202 4.455324 12 C 6.230627 4.932471 3.862724 4.522682 5.907436 13 C 7.270784 6.021158 4.903602 5.385066 6.749718 14 C 8.579886 7.282756 6.260501 6.831066 8.196572 15 C 9.081462 7.719494 6.832668 7.583087 8.962447 16 C 10.409954 9.040944 8.198034 8.962252 10.338539 17 C 11.231823 9.897888 8.990220 9.641638 11.003690 18 C 10.847358 9.576903 8.578918 9.078712 10.407203 19 C 9.576521 8.337436 7.281478 7.716483 9.037962 20 H 9.457801 8.305468 7.191275 7.460622 8.722228 21 H 11.639825 10.409699 9.391965 9.809989 11.103960 22 H 12.272047 10.931120 10.053829 10.724567 12.085551 23 H 10.909296 9.521581 8.768950 9.621515 10.993510 24 H 8.561970 7.180934 6.376380 7.230105 8.599777 25 H 7.298090 6.163632 4.954606 5.183604 6.487987 26 H 6.434381 5.070389 4.210848 5.094424 6.449419 27 H 5.172608 4.164417 2.787562 2.796521 4.146391 28 H 4.006154 2.614488 2.162460 3.458955 4.597792 29 H 2.150826 1.087748 2.155972 3.398188 3.868208 30 H 1.086882 2.150576 3.421291 3.876188 3.400701 6 7 8 9 10 6 C 0.000000 7 H 1.086550 0.000000 8 H 2.157731 2.488702 0.000000 9 H 3.399468 4.293461 2.457179 0.000000 10 C 4.288904 5.375393 4.675106 2.771887 0.000000 11 C 5.246448 6.316806 5.124857 2.796945 1.350869 12 C 6.648630 7.727402 6.571244 4.202940 2.474767 13 C 7.591098 8.647646 7.303843 4.909163 3.618410 14 C 8.989914 10.053424 8.766646 6.373154 4.903507 15 C 9.643082 10.725973 9.620862 7.228568 5.386603 16 C 11.005039 12.086870 10.992586 8.597980 6.751034 17 C 11.742486 12.809318 11.586179 9.197259 7.591267 18 C 11.230335 12.270375 10.905497 8.557467 7.269737 19 C 9.896102 10.929158 9.517625 7.176166 6.019807 20 H 9.649993 10.643495 9.110531 6.853044 6.068246 21 H 11.963122 12.979680 11.544338 9.246894 8.141323 22 H 12.809424 13.876581 12.671383 10.283624 8.647903 23 H 11.588549 12.673786 11.695074 9.317709 7.305958 24 H 9.200409 10.286779 9.318643 6.966633 4.912454 25 H 7.443873 8.456885 6.917700 4.579459 3.884770 26 H 7.032345 8.118212 7.207786 4.931030 2.752384 27 H 5.171788 6.187433 4.614922 2.175621 2.111775 28 H 4.824423 5.889417 5.559537 3.834170 1.090769 29 H 3.399759 4.298791 4.955194 4.304305 2.660825 30 H 2.157120 2.490828 4.301825 4.962184 4.622747 11 12 13 14 15 11 C 0.000000 12 C 1.456247 0.000000 13 C 2.474899 1.350833 0.000000 14 C 3.862802 2.525992 1.464788 0.000000 15 C 4.523139 3.068525 2.531213 1.409261 0.000000 16 C 5.907857 4.455588 3.798561 2.436529 1.391116 17 C 6.648847 5.246557 4.288967 2.825072 2.421832 18 C 6.230547 4.956780 3.764696 2.441928 2.789211 19 C 4.932299 3.753809 2.472569 1.407689 2.411546 20 H 4.941961 4.007962 2.660926 2.155954 3.398123 21 H 7.079616 5.885793 4.622811 3.421300 3.876077 22 H 7.727646 6.316938 5.375464 3.911626 3.405894 23 H 6.571768 5.125179 4.675008 3.416529 2.146717 24 H 4.203806 2.797646 2.771768 2.165712 1.086156 25 H 2.678141 2.093539 1.090774 2.162472 3.458654 26 H 2.169510 1.090201 2.111852 2.787840 2.797802 27 H 1.090199 2.169835 2.753185 4.211560 5.094436 28 H 2.093727 2.678169 3.884853 4.954593 5.186211 29 H 4.008288 4.942347 6.070543 7.193577 7.464787 30 H 5.886008 7.079826 8.142978 9.393607 9.813519 16 17 18 19 20 16 C 0.000000 17 C 1.398545 0.000000 18 C 2.412158 1.395366 0.000000 19 C 2.780485 2.416291 1.393391 0.000000 20 H 3.868229 3.399841 2.150920 1.087746 0.000000 21 H 3.400620 2.157064 1.086889 2.150584 2.471293 22 H 2.160496 1.086557 2.158703 3.402848 4.298853 23 H 1.086990 2.157732 3.398776 3.867453 4.955197 24 H 2.142210 3.399449 3.875204 3.402256 4.304268 25 H 4.597683 4.824641 4.006622 2.615019 2.337321 26 H 4.147384 5.172205 5.172442 4.164124 4.649942 27 H 6.449596 7.033108 6.435646 5.071784 4.872817 28 H 6.490205 7.444189 7.296531 6.161666 6.370206 29 H 8.726432 9.652980 9.459305 8.306517 8.393499 30 H 11.107593 11.965473 11.640590 10.410008 10.332343 21 22 23 24 25 21 H 0.000000 22 H 2.490742 0.000000 23 H 4.301758 2.488803 0.000000 24 H 4.962078 4.293486 2.457097 0.000000 25 H 4.669456 5.889635 5.559252 3.833615 0.000000 26 H 6.189631 6.187898 4.616237 2.178312 3.064248 27 H 7.181566 8.118958 7.207542 4.930396 2.538973 28 H 8.225854 8.457332 6.921302 4.585038 4.383593 29 H 10.333182 10.646720 9.115797 6.859111 6.373541 30 H 12.445345 12.982286 11.549123 9.252243 8.228345 26 27 28 29 30 26 H 0.000000 27 H 3.086881 0.000000 28 H 2.538159 3.064330 0.000000 29 H 4.870913 4.650599 2.336421 0.000000 30 H 7.180027 6.190023 4.668859 2.471234 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3415233 0.1461909 0.1411039 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6689917731 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002495 0.000299 0.000220 Rot= 1.000000 -0.000004 -0.000017 0.000035 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110240145 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004911 -0.000005080 -0.000004307 2 6 -0.000009206 0.000002692 -0.000012142 3 6 0.000008157 0.000004450 0.000025522 4 6 -0.000002754 -0.000008332 -0.000001112 5 6 -0.000004346 0.000008340 -0.000007353 6 6 -0.000013241 0.000004322 0.000004855 7 1 -0.000001533 0.000003062 -0.000003388 8 1 -0.000001212 0.000004012 -0.000000982 9 1 -0.000004329 0.000008366 0.000013707 10 6 0.007484078 0.002830749 -0.000417740 11 6 -0.007502443 -0.005870487 0.001162046 12 6 -0.007414669 0.005859832 -0.001875118 13 6 0.007418315 -0.002820314 0.001087231 14 6 0.000001910 0.000005987 0.000024564 15 6 0.000007938 -0.000008940 -0.000005217 16 6 0.000002883 -0.000011745 0.000022644 17 6 0.000008176 0.000033555 -0.000014576 18 6 0.000006647 -0.000023714 -0.000025939 19 6 0.000008128 -0.000014420 0.000009649 20 1 -0.000008659 0.000004363 -0.000000032 21 1 -0.000005295 0.000007272 0.000001936 22 1 -0.000002538 -0.000001969 -0.000001873 23 1 -0.000000561 0.000003404 -0.000003406 24 1 -0.000004943 0.000001020 -0.000009041 25 1 -0.000018660 -0.000001187 -0.000012651 26 1 0.000016761 -0.000016823 0.000093899 27 1 0.000023917 0.000012769 -0.000068485 28 1 -0.000006582 -0.000003068 0.000018517 29 1 0.000002781 -0.000006381 0.000004103 30 1 0.000006368 -0.000001736 -0.000005315 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502443 RMS 0.001865833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008391409 RMS 0.000984955 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-4.17D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 9.9379D-01 2.3183D-01 Trust test= 9.53D-01 RLast= 7.73D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00218 0.01352 0.01788 0.01885 Eigenvalues --- 0.02010 0.02044 0.02053 0.02063 0.02106 Eigenvalues --- 0.02131 0.02142 0.02152 0.02175 0.02187 Eigenvalues --- 0.02245 0.02314 0.02344 0.02392 0.02481 Eigenvalues --- 0.02569 0.02667 0.02706 0.02781 0.02833 Eigenvalues --- 0.02891 0.11888 0.12179 0.12833 0.13577 Eigenvalues --- 0.13785 0.14763 0.15040 0.15518 0.15734 Eigenvalues --- 0.15881 0.15959 0.15981 0.16008 0.16107 Eigenvalues --- 0.16330 0.17347 0.20381 0.21132 0.21660 Eigenvalues --- 0.21903 0.21968 0.22293 0.22615 0.23371 Eigenvalues --- 0.24593 0.25727 0.33386 0.34029 0.34634 Eigenvalues --- 0.34859 0.35000 0.35051 0.35075 0.35127 Eigenvalues --- 0.35152 0.35175 0.35185 0.35205 0.35229 Eigenvalues --- 0.35264 0.35388 0.35494 0.36772 0.38028 Eigenvalues --- 0.39269 0.41641 0.42051 0.42354 0.42504 Eigenvalues --- 0.44667 0.45428 0.45762 0.46901 0.47218 Eigenvalues --- 0.47898 0.56713 0.599411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.74465097D-07 EMin= 1.41143808D-03 Quartic linear search produced a step of -0.04277. Iteration 1 RMS(Cart)= 0.00086789 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00000 0.00001 -0.00001 0.00000 2.63302 R2 2.63695 -0.00002 0.00000 -0.00002 -0.00002 2.63693 R3 2.05391 0.00000 0.00000 -0.00001 0.00000 2.05391 R4 2.66013 0.00001 -0.00001 0.00003 0.00003 2.66016 R5 2.05555 -0.00001 0.00000 -0.00001 -0.00001 2.05553 R6 2.66314 -0.00001 -0.00001 -0.00001 -0.00002 2.66311 R7 2.76818 -0.00002 0.00004 -0.00008 -0.00004 2.76814 R8 2.62878 0.00001 0.00001 0.00002 0.00003 2.62881 R9 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R10 2.64287 0.00000 0.00000 -0.00001 -0.00001 2.64286 R11 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05328 0.00000 0.00000 0.00001 0.00001 2.05329 R13 2.55277 -0.00001 -0.00005 0.00004 -0.00001 2.55277 R14 2.06125 0.00000 0.00000 0.00001 0.00002 2.06127 R15 2.75191 0.00003 0.00021 -0.00017 0.00004 2.75195 R16 2.06018 0.00001 0.00001 0.00000 0.00000 2.06018 R17 2.55270 0.00002 -0.00005 0.00010 0.00005 2.55276 R18 2.06018 0.00001 0.00001 0.00000 0.00000 2.06018 R19 2.76805 0.00000 0.00004 -0.00002 0.00002 2.76807 R20 2.06126 0.00001 0.00000 0.00002 0.00003 2.06129 R21 2.66312 -0.00001 -0.00001 -0.00003 -0.00004 2.66307 R22 2.66015 0.00000 -0.00001 0.00002 0.00001 2.66016 R23 2.62883 0.00000 0.00000 0.00002 0.00002 2.62885 R24 2.05254 0.00000 0.00000 0.00000 0.00001 2.05254 R25 2.64287 -0.00002 0.00000 -0.00007 -0.00007 2.64280 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63686 0.00002 0.00000 0.00006 0.00006 2.63692 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63313 -0.00002 0.00000 -0.00006 -0.00006 2.63307 R30 2.05392 0.00000 0.00000 -0.00001 0.00000 2.05392 R31 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05553 A1 2.09595 0.00000 0.00000 -0.00001 -0.00001 2.09594 A2 2.08978 0.00001 0.00000 0.00005 0.00005 2.08983 A3 2.09746 -0.00001 0.00000 -0.00004 -0.00004 2.09742 A4 2.11767 0.00000 0.00000 0.00002 0.00002 2.11769 A5 2.08902 0.00000 0.00000 0.00004 0.00005 2.08907 A6 2.07648 -0.00001 0.00000 -0.00006 -0.00006 2.07642 A7 2.05537 0.00000 0.00001 -0.00002 -0.00001 2.05536 A8 2.07322 0.00001 -0.00001 0.00002 0.00001 2.07323 A9 2.15459 0.00000 0.00000 0.00000 0.00000 2.15459 A10 2.11057 0.00000 0.00000 -0.00001 -0.00001 2.11056 A11 2.09209 -0.00002 -0.00001 -0.00008 -0.00009 2.09200 A12 2.08048 0.00002 0.00001 0.00009 0.00010 2.08058 A13 2.10292 0.00001 0.00000 0.00002 0.00002 2.10293 A14 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A15 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09365 A16 2.08387 0.00000 0.00000 0.00000 0.00000 2.08386 A17 2.10059 0.00000 0.00000 -0.00002 -0.00002 2.10057 A18 2.09872 0.00000 0.00000 0.00002 0.00002 2.09874 A19 2.22552 0.00003 0.00000 0.00014 0.00014 2.22566 A20 2.00372 0.00000 -0.00001 0.00006 0.00005 2.00376 A21 2.05394 -0.00003 0.00001 -0.00020 -0.00018 2.05376 A22 2.15775 0.00020 0.00005 0.00004 0.00009 2.15784 A23 2.08404 0.00058 0.00013 -0.00060 -0.00046 2.08357 A24 2.02707 -0.00013 -0.00002 0.00059 0.00057 2.02764 A25 2.15800 0.00019 0.00005 -0.00010 -0.00005 2.15795 A26 2.02657 -0.00010 -0.00001 0.00090 0.00089 2.02746 A27 2.08421 0.00056 0.00013 -0.00071 -0.00058 2.08363 A28 2.22567 -0.00001 -0.00001 0.00004 0.00004 2.22571 A29 2.05369 0.00000 0.00002 -0.00007 -0.00005 2.05364 A30 2.00382 0.00001 -0.00002 0.00003 0.00001 2.00383 A31 2.15453 -0.00002 0.00000 -0.00005 -0.00004 2.15449 A32 2.07336 0.00001 -0.00001 -0.00001 -0.00002 2.07335 A33 2.05529 0.00002 0.00001 0.00005 0.00006 2.05535 A34 2.11067 0.00000 0.00000 0.00001 0.00001 2.11068 A35 2.09209 -0.00001 0.00000 -0.00002 -0.00002 2.09207 A36 2.08037 0.00001 0.00000 0.00001 0.00001 2.08039 A37 2.10290 -0.00001 0.00000 -0.00006 -0.00006 2.10284 A38 2.08659 0.00000 0.00000 -0.00001 -0.00001 2.08658 A39 2.09368 0.00001 0.00000 0.00007 0.00007 2.09376 A40 2.08379 0.00001 0.00000 0.00005 0.00005 2.08384 A41 2.09881 0.00000 0.00000 0.00003 0.00004 2.09885 A42 2.10058 -0.00001 0.00000 -0.00008 -0.00008 2.10049 A43 2.09606 0.00000 0.00000 0.00001 0.00001 2.09607 A44 2.09742 -0.00001 0.00000 -0.00008 -0.00008 2.09734 A45 2.08971 0.00000 0.00000 0.00006 0.00007 2.08978 A46 2.11764 -0.00001 0.00000 -0.00007 -0.00007 2.11757 A47 2.07645 0.00001 0.00000 0.00003 0.00003 2.07648 A48 2.08910 0.00001 0.00000 0.00004 0.00004 2.08913 D1 -0.00362 0.00000 0.00000 0.00011 0.00011 -0.00351 D2 -3.14081 0.00000 0.00000 0.00008 0.00008 -3.14073 D3 3.13942 0.00000 0.00001 0.00015 0.00015 3.13957 D4 0.00223 0.00000 0.00001 0.00012 0.00012 0.00236 D5 -0.00159 0.00000 -0.00001 -0.00010 -0.00011 -0.00170 D6 -3.13940 0.00000 0.00000 0.00003 0.00003 -3.13937 D7 3.13855 0.00000 -0.00001 -0.00014 -0.00016 3.13839 D8 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D9 0.00746 0.00000 0.00001 -0.00008 -0.00007 0.00739 D10 -3.13146 0.00000 0.00002 -0.00004 -0.00001 -3.13148 D11 -3.13851 0.00000 0.00001 -0.00005 -0.00004 -3.13855 D12 0.00575 0.00000 0.00002 0.00000 0.00002 0.00577 D13 -0.00629 0.00000 -0.00001 0.00005 0.00004 -0.00625 D14 3.12522 0.00000 -0.00003 0.00002 -0.00001 3.12521 D15 3.13251 0.00000 -0.00003 0.00000 -0.00002 3.13248 D16 -0.01917 0.00000 -0.00004 -0.00003 -0.00007 -0.01924 D17 3.03560 -0.00001 -0.00016 -0.00008 -0.00024 3.03536 D18 -0.10904 0.00000 -0.00016 0.00046 0.00031 -0.10873 D19 -0.10316 0.00000 -0.00015 -0.00003 -0.00017 -0.10334 D20 3.03538 0.00001 -0.00014 0.00051 0.00037 3.03575 D21 0.00130 0.00000 0.00001 -0.00005 -0.00004 0.00126 D22 3.13907 0.00000 0.00000 -0.00007 -0.00007 3.13900 D23 -3.13027 0.00000 0.00002 -0.00002 0.00000 -3.13027 D24 0.00749 0.00000 0.00001 -0.00003 -0.00002 0.00747 D25 0.00273 0.00000 0.00001 0.00007 0.00008 0.00282 D26 3.14055 0.00000 -0.00001 -0.00006 -0.00006 3.14049 D27 -3.13502 0.00000 0.00001 0.00009 0.00011 -3.13491 D28 0.00280 0.00000 0.00000 -0.00004 -0.00004 0.00276 D29 -3.03423 -0.00210 -0.00060 0.00019 -0.00041 -3.03464 D30 -0.08094 0.00211 0.00056 0.00039 0.00095 -0.08000 D31 0.11049 -0.00211 -0.00060 -0.00037 -0.00097 0.10952 D32 3.06378 0.00210 0.00056 -0.00017 0.00039 3.06416 D33 2.38761 0.00839 0.00000 0.00000 0.00000 2.38761 D34 -0.57083 0.00423 -0.00116 -0.00050 -0.00165 -0.57249 D35 -0.57130 0.00424 -0.00114 -0.00008 -0.00122 -0.57252 D36 2.75344 0.00008 -0.00229 -0.00058 -0.00287 2.75057 D37 -3.03432 -0.00212 -0.00062 -0.00039 -0.00101 -3.03533 D38 0.11020 -0.00212 -0.00058 -0.00077 -0.00135 0.10886 D39 -0.08158 0.00211 0.00057 0.00028 0.00084 -0.08074 D40 3.06294 0.00210 0.00060 -0.00009 0.00050 3.06344 D41 -0.11055 0.00000 0.00018 0.00091 0.00109 -0.10946 D42 3.02937 0.00000 0.00016 0.00077 0.00093 3.03030 D43 3.02819 0.00001 0.00015 0.00127 0.00142 3.02960 D44 -0.11508 0.00000 0.00013 0.00114 0.00126 -0.11382 D45 3.13359 -0.00001 -0.00002 -0.00022 -0.00024 3.13335 D46 -0.01932 0.00000 0.00000 0.00021 0.00021 -0.01911 D47 -0.00635 0.00000 0.00000 -0.00008 -0.00008 -0.00643 D48 3.12394 0.00000 0.00002 0.00034 0.00036 3.12430 D49 -3.13248 0.00001 0.00001 0.00021 0.00022 -3.13226 D50 0.00545 0.00000 0.00001 -0.00009 -0.00008 0.00537 D51 0.00753 0.00000 -0.00001 0.00008 0.00007 0.00760 D52 -3.13773 0.00000 -0.00001 -0.00021 -0.00022 -3.13795 D53 0.00138 0.00000 0.00000 -0.00001 -0.00001 0.00137 D54 3.13875 0.00001 0.00001 0.00028 0.00030 3.13905 D55 -3.12898 -0.00001 -0.00002 -0.00043 -0.00045 -3.12943 D56 0.00840 0.00000 -0.00001 -0.00014 -0.00015 0.00825 D57 0.00264 0.00000 0.00000 0.00011 0.00011 0.00275 D58 3.14026 0.00000 0.00001 0.00017 0.00018 3.14044 D59 -3.13472 0.00000 -0.00001 -0.00019 -0.00020 -3.13492 D60 0.00290 0.00000 0.00000 -0.00012 -0.00013 0.00277 D61 -0.00149 0.00000 0.00000 -0.00011 -0.00012 -0.00160 D62 3.13823 0.00000 0.00001 0.00016 0.00017 3.13840 D63 -3.13910 0.00000 -0.00001 -0.00018 -0.00019 -3.13929 D64 0.00062 0.00000 0.00000 0.00009 0.00010 0.00071 D65 -0.00371 0.00000 0.00001 0.00002 0.00003 -0.00369 D66 3.14157 0.00001 0.00001 0.00031 0.00032 -3.14129 D67 3.13975 -0.00001 -0.00001 -0.00025 -0.00026 3.13949 D68 0.00185 0.00000 0.00000 0.00004 0.00004 0.00189 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005512 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-2.663039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704488 1.110940 -0.196927 2 6 0 0.822625 1.342599 1.171927 3 6 0 1.356567 0.367925 2.035943 4 6 0 1.778195 -0.851551 1.469270 5 6 0 1.661707 -1.082905 0.102493 6 6 0 1.122890 -0.104720 -0.739377 7 1 0 1.034664 -0.289171 -1.806520 8 1 0 1.996278 -2.030763 -0.311267 9 1 0 2.209482 -1.621583 2.102308 10 6 0 1.443205 0.665688 3.467575 11 6 0 1.814441 -0.171078 4.460977 12 6 0 1.748417 0.174945 5.873998 13 6 0 1.292494 -0.664148 6.829446 14 6 0 1.073823 -0.367436 8.247114 15 6 0 1.441874 0.851378 8.851253 16 6 0 1.200499 1.081650 10.201790 17 6 0 0.586608 0.102830 10.989749 18 6 0 0.219588 -1.112229 10.410037 19 6 0 0.462824 -1.342838 9.057590 20 1 0 0.173804 -2.292233 8.612284 21 1 0 -0.255576 -1.882893 11.011385 22 1 0 0.400821 0.286218 12.044480 23 1 0 1.495858 2.029086 10.645270 24 1 0 1.930236 1.621667 8.261423 25 1 0 1.055344 -1.687034 6.534007 26 1 0 1.924237 1.222085 6.121233 27 1 0 2.018391 -1.217052 4.231022 28 1 0 1.174535 1.687255 3.739626 29 1 0 0.493701 2.292234 1.588082 30 1 0 0.286659 1.881132 -0.839992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.441922 1.407696 0.000000 4 C 2.789342 2.411602 1.409259 0.000000 5 C 2.412235 2.780435 2.436442 1.391105 0.000000 6 C 1.395401 2.416190 2.824960 2.421838 1.398540 7 H 2.158731 3.402761 3.911511 3.405864 2.160446 8 H 3.398837 3.867415 3.416479 2.146721 1.087000 9 H 3.875329 3.402258 2.165644 1.086138 2.142311 10 C 3.764642 2.472515 1.464835 2.531296 3.798566 11 C 4.956978 3.754033 2.526056 3.068333 4.455462 12 C 6.230730 4.932542 3.862829 4.522854 5.907620 13 C 7.270942 6.021239 4.903769 5.385398 6.750079 14 C 8.580432 7.283240 6.260938 6.831521 8.197094 15 C 9.081887 7.719897 6.832968 7.583321 8.962733 16 C 10.410581 9.041532 8.198465 8.962584 10.338947 17 C 11.232626 9.898603 8.990759 9.642108 11.004279 18 C 10.848285 9.577708 8.579570 9.079346 10.407979 19 C 9.577344 8.338148 7.282103 7.717135 9.038731 20 H 9.458615 8.306135 7.191915 7.461387 8.723123 21 H 11.640919 10.410631 9.392750 9.810802 11.104948 22 H 12.272914 10.931892 10.054399 10.725052 12.086165 23 H 10.909743 9.522013 8.769229 9.621682 10.993732 24 H 8.561950 7.180922 6.376329 7.230026 8.599707 25 H 7.297755 6.163176 4.954410 5.183831 6.488222 26 H 6.435781 5.071854 4.212058 5.095298 6.450359 27 H 5.172293 4.164100 2.787209 2.796169 4.146079 28 H 4.006187 2.614518 2.162477 3.458968 4.597811 29 H 2.150847 1.087741 2.155941 3.398150 3.868175 30 H 1.086880 2.150604 3.421330 3.876200 3.400669 6 7 8 9 10 6 C 0.000000 7 H 1.086555 0.000000 8 H 2.157713 2.488700 0.000000 9 H 3.399519 4.293537 2.457281 0.000000 10 C 4.288890 5.375383 4.675081 2.771777 0.000000 11 C 5.246553 6.316923 5.125017 2.797023 1.350866 12 C 6.648775 7.727561 6.571459 4.203062 2.474844 13 C 7.591363 8.647947 7.304295 4.909519 3.618473 14 C 8.990463 10.054015 8.767180 6.373479 4.903853 15 C 9.643446 10.726360 9.621116 7.228624 5.386879 16 C 11.005573 12.087438 10.992941 8.598089 6.751413 17 C 11.743213 12.810110 11.586731 9.197495 7.591684 18 C 11.231226 12.271350 10.906268 8.557890 7.270213 19 C 9.896928 10.930055 9.518414 7.176661 6.020265 20 H 9.650883 10.644474 9.111506 6.853725 6.068666 21 H 11.964216 12.980884 11.545352 9.247510 8.141878 22 H 12.810199 13.877429 12.671951 10.283858 8.648344 23 H 11.588892 12.674151 11.695234 9.317663 7.306225 24 H 9.200360 10.286731 9.318563 6.966444 4.912441 25 H 7.443816 8.456881 6.918185 4.579986 3.884423 26 H 7.033529 8.119391 7.208555 4.931488 2.753701 27 H 5.171466 6.187131 4.614650 2.175220 2.111492 28 H 4.824449 5.889445 5.559555 3.834102 1.090777 29 H 3.399755 4.298792 4.955155 4.304219 2.660772 30 H 2.157085 2.490764 4.301775 4.962197 4.622774 11 12 13 14 15 11 C 0.000000 12 C 1.456269 0.000000 13 C 2.474913 1.350860 0.000000 14 C 3.862888 2.526051 1.464799 0.000000 15 C 4.523135 3.068482 2.531173 1.409238 0.000000 16 C 5.907892 4.455572 3.798550 2.436526 1.391128 17 C 6.648869 5.246514 4.288899 2.824991 2.421770 18 C 6.230621 4.956792 3.764643 2.441858 2.789183 19 C 4.932418 3.753888 2.472570 1.407694 2.411575 20 H 4.942099 4.008065 2.660948 2.155975 3.398146 21 H 7.079769 5.885867 4.622821 3.421273 3.876047 22 H 7.727675 6.316902 5.375394 3.911545 3.405862 23 H 6.571735 5.125102 4.674974 3.416517 2.146721 24 H 4.203658 2.797475 2.771682 2.165682 1.086159 25 H 2.678023 2.093544 1.090788 2.162502 3.458694 26 H 2.170117 1.090202 2.111525 2.787319 2.796982 27 H 1.090200 2.170233 2.753986 4.212250 5.094832 28 H 2.093616 2.678053 3.884584 4.954729 5.186414 29 H 4.008214 4.942297 6.070433 7.193962 7.465169 30 H 5.886081 7.079934 8.143121 9.394210 9.814028 16 17 18 19 20 16 C 0.000000 17 C 1.398510 0.000000 18 C 2.412190 1.395398 0.000000 19 C 2.780557 2.416301 1.393361 0.000000 20 H 3.868297 3.399863 2.150912 1.087742 0.000000 21 H 3.400605 2.157043 1.086887 2.150598 2.471358 22 H 2.160486 1.086557 2.158681 3.402819 4.298827 23 H 1.086990 2.157746 3.398832 3.867526 4.955266 24 H 2.142232 3.399406 3.875183 3.402274 4.304274 25 H 4.597751 4.824620 4.006557 2.614961 2.337224 26 H 4.146621 5.171502 5.171913 4.163743 4.649708 27 H 6.450043 7.033668 6.436374 5.072610 4.873805 28 H 6.490531 7.444484 7.296808 6.161878 6.370289 29 H 8.727030 9.653676 9.460042 8.307121 8.393991 30 H 11.108341 11.966415 11.641643 10.410915 10.333210 21 22 23 24 25 21 H 0.000000 22 H 2.490619 0.000000 23 H 4.301760 2.488872 0.000000 24 H 4.962056 4.293489 2.457112 0.000000 25 H 4.669452 5.889604 5.559324 3.833654 0.000000 26 H 6.189189 6.187204 4.615373 2.177181 3.064038 27 H 7.182450 8.119512 7.207846 4.930541 2.540095 28 H 8.226156 8.457667 6.921562 4.584979 4.382761 29 H 10.334009 10.647487 9.116262 6.859066 6.372769 30 H 12.446567 12.983312 11.549688 9.252266 8.227913 26 27 28 29 30 26 H 0.000000 27 H 3.087257 0.000000 28 H 2.539781 3.064076 0.000000 29 H 4.872485 4.650258 2.336381 0.000000 30 H 7.181550 6.189735 4.668920 2.471318 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3424879 0.1461743 0.1410869 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6588683668 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000079 -0.000077 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110240397 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000834 -0.000001257 0.000000127 2 6 -0.000000970 0.000001121 0.000000301 3 6 0.000001152 0.000005010 0.000002627 4 6 0.000002364 -0.000003519 -0.000006393 5 6 -0.000001948 -0.000002120 0.000004358 6 6 0.000000067 0.000004052 -0.000000912 7 1 -0.000001957 0.000000177 0.000000399 8 1 -0.000002553 -0.000000388 -0.000000924 9 1 -0.000003136 0.000000137 0.000002543 10 6 0.007425127 0.002866368 -0.000354143 11 6 -0.007448461 -0.005791419 0.001057629 12 6 -0.007349283 0.005748915 -0.001734530 13 6 0.007378978 -0.002831117 0.001029278 14 6 0.000001136 -0.000001854 -0.000001250 15 6 -0.000003381 0.000004438 0.000002490 16 6 0.000001898 -0.000001450 -0.000005738 17 6 0.000000838 -0.000002096 0.000003066 18 6 -0.000002050 0.000002989 0.000001316 19 6 -0.000000380 0.000002648 -0.000000619 20 1 -0.000000463 0.000000212 -0.000000233 21 1 -0.000000022 0.000000060 -0.000000109 22 1 0.000001344 0.000001417 -0.000000557 23 1 0.000003504 -0.000001063 0.000001994 24 1 0.000003485 -0.000001597 0.000000952 25 1 -0.000001074 0.000000320 0.000001405 26 1 -0.000003598 0.000000737 -0.000009310 27 1 -0.000005070 -0.000003826 0.000007031 28 1 0.000001313 0.000002113 -0.000000469 29 1 0.000002050 0.000000402 -0.000000036 30 1 0.000000255 0.000000591 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.007448461 RMS 0.001847544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008369687 RMS 0.000982132 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-07 DEPred=-2.66D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 5.23D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00218 0.01366 0.01788 0.01885 Eigenvalues --- 0.02010 0.02043 0.02053 0.02066 0.02106 Eigenvalues --- 0.02131 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02255 0.02323 0.02345 0.02395 0.02481 Eigenvalues --- 0.02571 0.02674 0.02705 0.02777 0.02834 Eigenvalues --- 0.02893 0.11972 0.12327 0.12816 0.13533 Eigenvalues --- 0.13911 0.14772 0.15050 0.15519 0.15734 Eigenvalues --- 0.15890 0.15960 0.15978 0.16009 0.16090 Eigenvalues --- 0.16367 0.17343 0.20389 0.21132 0.21660 Eigenvalues --- 0.21894 0.21967 0.22295 0.22611 0.23370 Eigenvalues --- 0.24596 0.25740 0.33393 0.34044 0.34624 Eigenvalues --- 0.34860 0.35002 0.35051 0.35075 0.35128 Eigenvalues --- 0.35152 0.35174 0.35185 0.35205 0.35228 Eigenvalues --- 0.35263 0.35388 0.35495 0.36758 0.38043 Eigenvalues --- 0.39237 0.41646 0.42053 0.42355 0.42513 Eigenvalues --- 0.44665 0.45428 0.45763 0.46901 0.47199 Eigenvalues --- 0.47903 0.56711 0.599351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.48368718D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89807 0.10193 Iteration 1 RMS(Cart)= 0.00009864 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R2 2.63693 0.00000 0.00000 -0.00001 0.00000 2.63692 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66311 0.00000 0.00000 0.00000 0.00001 2.66312 R7 2.76814 0.00000 0.00000 -0.00001 -0.00001 2.76813 R8 2.62881 0.00000 0.00000 0.00000 -0.00001 2.62880 R9 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R10 2.64286 0.00000 0.00000 0.00001 0.00001 2.64286 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55277 0.00000 0.00000 0.00000 0.00000 2.55276 R14 2.06127 0.00000 0.00000 0.00001 0.00000 2.06128 R15 2.75195 0.00000 0.00000 0.00001 0.00001 2.75196 R16 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R17 2.55276 0.00000 -0.00001 0.00000 -0.00001 2.55275 R18 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R19 2.76807 0.00000 0.00000 0.00000 0.00000 2.76807 R20 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R21 2.66307 0.00000 0.00000 0.00000 0.00001 2.66308 R22 2.66016 0.00000 0.00000 0.00000 0.00000 2.66015 R23 2.62885 0.00000 0.00000 0.00000 -0.00001 2.62884 R24 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R25 2.64280 0.00000 0.00001 0.00000 0.00000 2.64281 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63692 0.00000 -0.00001 0.00000 0.00000 2.63692 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63307 0.00000 0.00001 0.00000 0.00000 2.63308 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A2 2.08983 0.00000 -0.00001 0.00001 0.00000 2.08983 A3 2.09742 0.00000 0.00000 -0.00001 0.00000 2.09741 A4 2.11769 0.00000 0.00000 0.00000 0.00000 2.11769 A5 2.08907 0.00000 0.00000 0.00001 0.00000 2.08907 A6 2.07642 0.00000 0.00001 0.00000 0.00000 2.07642 A7 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A8 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 A9 2.15459 0.00000 0.00000 -0.00002 -0.00002 2.15458 A10 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A11 2.09200 0.00000 0.00001 -0.00003 -0.00002 2.09198 A12 2.08058 0.00000 -0.00001 0.00003 0.00002 2.08060 A13 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A14 2.08660 0.00000 0.00000 0.00001 0.00001 2.08661 A15 2.09365 0.00000 0.00000 -0.00001 0.00000 2.09364 A16 2.08386 0.00000 0.00000 0.00000 0.00000 2.08387 A17 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A18 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A19 2.22566 0.00000 -0.00001 0.00001 0.00000 2.22566 A20 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A21 2.05376 0.00000 0.00002 -0.00002 0.00000 2.05376 A22 2.15784 0.00019 -0.00001 0.00001 0.00000 2.15784 A23 2.08357 0.00065 0.00005 0.00000 0.00004 2.08362 A24 2.02764 -0.00020 -0.00006 -0.00001 -0.00007 2.02757 A25 2.15795 0.00019 0.00000 0.00000 0.00000 2.15795 A26 2.02746 -0.00020 -0.00009 0.00001 -0.00008 2.02738 A27 2.08363 0.00065 0.00006 -0.00001 0.00005 2.08368 A28 2.22571 0.00000 0.00000 -0.00001 -0.00001 2.22570 A29 2.05364 0.00000 0.00001 0.00001 0.00001 2.05365 A30 2.00383 0.00000 0.00000 0.00000 0.00000 2.00383 A31 2.15449 0.00000 0.00000 0.00000 0.00001 2.15449 A32 2.07335 0.00000 0.00000 0.00000 0.00000 2.07334 A33 2.05535 0.00000 -0.00001 0.00000 -0.00001 2.05535 A34 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A35 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A36 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A37 2.10284 0.00000 0.00001 0.00000 0.00001 2.10285 A38 2.08658 0.00000 0.00000 0.00000 0.00001 2.08659 A39 2.09376 0.00000 -0.00001 -0.00001 -0.00002 2.09374 A40 2.08384 0.00000 0.00000 0.00000 -0.00001 2.08383 A41 2.09885 0.00000 0.00000 0.00000 -0.00001 2.09884 A42 2.10049 0.00000 0.00001 0.00000 0.00001 2.10050 A43 2.09607 0.00000 0.00000 0.00000 0.00000 2.09606 A44 2.09734 0.00000 0.00001 0.00000 0.00001 2.09735 A45 2.08978 0.00000 -0.00001 0.00000 -0.00001 2.08977 A46 2.11757 0.00000 0.00001 0.00000 0.00001 2.11757 A47 2.07648 0.00000 0.00000 0.00000 0.00000 2.07647 A48 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 D1 -0.00351 0.00000 -0.00001 0.00001 0.00000 -0.00351 D2 -3.14073 0.00000 -0.00001 0.00000 0.00000 -3.14073 D3 3.13957 0.00000 -0.00002 0.00000 -0.00001 3.13956 D4 0.00236 0.00000 -0.00001 0.00000 -0.00002 0.00234 D5 -0.00170 0.00000 0.00001 0.00000 0.00001 -0.00169 D6 -3.13937 0.00000 0.00000 -0.00002 -0.00002 -3.13939 D7 3.13839 0.00000 0.00002 0.00000 0.00002 3.13841 D8 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D9 0.00739 0.00000 0.00001 0.00000 0.00001 0.00740 D10 -3.13148 0.00000 0.00000 0.00002 0.00002 -3.13145 D11 -3.13855 0.00000 0.00000 0.00000 0.00001 -3.13854 D12 0.00577 0.00000 0.00000 0.00003 0.00002 0.00579 D13 -0.00625 0.00000 0.00000 -0.00001 -0.00002 -0.00626 D14 3.12521 0.00000 0.00000 0.00002 0.00002 3.12523 D15 3.13248 0.00000 0.00000 -0.00004 -0.00003 3.13245 D16 -0.01924 0.00000 0.00001 -0.00001 0.00000 -0.01924 D17 3.03536 0.00000 0.00002 -0.00014 -0.00012 3.03525 D18 -0.10873 0.00000 -0.00003 -0.00014 -0.00017 -0.10891 D19 -0.10334 0.00000 0.00002 -0.00012 -0.00010 -0.10344 D20 3.03575 0.00000 -0.00004 -0.00012 -0.00016 3.03559 D21 0.00126 0.00000 0.00000 0.00002 0.00002 0.00128 D22 3.13900 0.00000 0.00001 0.00001 0.00002 3.13901 D23 -3.13027 0.00000 0.00000 -0.00001 -0.00001 -3.13028 D24 0.00747 0.00000 0.00000 -0.00002 -0.00002 0.00745 D25 0.00282 0.00000 -0.00001 -0.00001 -0.00002 0.00280 D26 3.14049 0.00000 0.00001 0.00000 0.00001 3.14050 D27 -3.13491 0.00000 -0.00001 0.00000 -0.00001 -3.13492 D28 0.00276 0.00000 0.00000 0.00002 0.00002 0.00278 D29 -3.03464 -0.00209 0.00004 -0.00003 0.00001 -3.03463 D30 -0.08000 0.00209 -0.00010 -0.00004 -0.00014 -0.08014 D31 0.10952 -0.00209 0.00010 -0.00003 0.00007 0.10959 D32 3.06416 0.00209 -0.00004 -0.00004 -0.00008 3.06408 D33 2.38761 0.00837 0.00000 0.00000 0.00000 2.38761 D34 -0.57249 0.00424 0.00017 0.00004 0.00021 -0.57228 D35 -0.57252 0.00424 0.00012 0.00002 0.00014 -0.57239 D36 2.75057 0.00010 0.00029 0.00005 0.00034 2.75091 D37 -3.03533 -0.00209 0.00010 -0.00002 0.00009 -3.03524 D38 0.10886 -0.00209 0.00014 -0.00002 0.00012 0.10897 D39 -0.08074 0.00209 -0.00009 -0.00005 -0.00014 -0.08088 D40 3.06344 0.00209 -0.00005 -0.00006 -0.00011 3.06333 D41 -0.10946 0.00000 -0.00011 0.00002 -0.00009 -0.10955 D42 3.03030 0.00000 -0.00009 0.00002 -0.00007 3.03023 D43 3.02960 0.00000 -0.00014 0.00003 -0.00012 3.02949 D44 -0.11382 0.00000 -0.00013 0.00003 -0.00010 -0.11392 D45 3.13335 0.00000 0.00002 0.00003 0.00005 3.13340 D46 -0.01911 0.00000 -0.00002 -0.00003 -0.00005 -0.01916 D47 -0.00643 0.00000 0.00001 0.00003 0.00003 -0.00639 D48 3.12430 0.00000 -0.00004 -0.00003 -0.00007 3.12423 D49 -3.13226 0.00000 -0.00002 0.00000 -0.00002 -3.13228 D50 0.00537 0.00000 0.00001 0.00000 0.00000 0.00537 D51 0.00760 0.00000 -0.00001 0.00000 0.00000 0.00760 D52 -3.13795 0.00000 0.00002 0.00000 0.00002 -3.13793 D53 0.00137 0.00000 0.00000 -0.00004 -0.00004 0.00133 D54 3.13905 0.00000 -0.00003 -0.00004 -0.00007 3.13897 D55 -3.12943 0.00000 0.00005 0.00002 0.00006 -3.12937 D56 0.00825 0.00000 0.00001 0.00001 0.00003 0.00828 D57 0.00275 0.00000 -0.00001 0.00002 0.00001 0.00276 D58 3.14044 0.00000 -0.00002 0.00002 0.00000 3.14044 D59 -3.13492 0.00000 0.00002 0.00003 0.00005 -3.13487 D60 0.00277 0.00000 0.00001 0.00003 0.00004 0.00281 D61 -0.00160 0.00000 0.00001 0.00001 0.00002 -0.00158 D62 3.13840 0.00000 -0.00002 -0.00001 -0.00003 3.13837 D63 -3.13929 0.00000 0.00002 0.00001 0.00003 -3.13926 D64 0.00071 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D65 -0.00369 0.00000 0.00000 -0.00002 -0.00003 -0.00371 D66 -3.14129 0.00000 -0.00003 -0.00002 -0.00005 -3.14134 D67 3.13949 0.00000 0.00003 0.00000 0.00002 3.13951 D68 0.00189 0.00000 0.00000 0.00001 0.00000 0.00189 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.088183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4648 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3509 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4563 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0902 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3509 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0902 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4648 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4092 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4077 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0883 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7386 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3348 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6946 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9701 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7635 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7871 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4492 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9263 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.863 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2082 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4892 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5533 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9571 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3966 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.354 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.249 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.521 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8071 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6717 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.635 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.3799 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.1751 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6414 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1649 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.3834 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.524 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6647 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8112 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.443 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.794 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7629 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9331 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8667 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1974 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4839 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5522 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9635 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3952 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2551 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3493 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0958 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1689 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7353 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3277 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9734 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6985 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2011 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9504 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8842 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.135 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0975 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8727 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8167 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4234 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4204 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8256 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3306 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3579 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.0615 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.478 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.1026 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.9136 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.23 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -5.9207 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.9357 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.072 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8513 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.3511 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4282 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1613 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9367 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.6171 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1583 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -173.872 -DE/DX = -0.0021 ! ! D30 D(3,10,11,27) -4.5835 -DE/DX = 0.0021 ! ! D31 D(28,10,11,12) 6.2752 -DE/DX = -0.0021 ! ! D32 D(28,10,11,27) 175.5637 -DE/DX = 0.0021 ! ! D33 D(10,11,12,13) 136.8 -DE/DX = 0.0084 ! ! D34 D(10,11,12,26) -32.8011 -DE/DX = 0.0042 ! ! D35 D(27,11,12,13) -32.8031 -DE/DX = 0.0042 ! ! D36 D(27,11,12,26) 157.5958 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -173.9114 -DE/DX = -0.0021 ! ! D38 D(11,12,13,25) 6.2369 -DE/DX = -0.0021 ! ! D39 D(26,12,13,14) -4.6262 -DE/DX = 0.0021 ! ! D40 D(26,12,13,25) 175.5221 -DE/DX = 0.0021 ! ! D41 D(12,13,14,15) -6.2717 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 173.6233 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 173.5836 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.5214 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5277 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.0947 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3683 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.0093 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4653 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3076 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4357 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7913 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0784 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8543 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3033 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4726 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1575 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9337 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6175 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1587 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0919 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8169 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8679 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0409 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2113 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9827 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8795 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01860231 RMS(Int)= 0.00368794 Iteration 2 RMS(Cart)= 0.00016366 RMS(Int)= 0.00368738 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00368738 Iteration 1 RMS(Cart)= 0.00939446 RMS(Int)= 0.00186825 Iteration 2 RMS(Cart)= 0.00475356 RMS(Int)= 0.00208890 Iteration 3 RMS(Cart)= 0.00240803 RMS(Int)= 0.00233926 Iteration 4 RMS(Cart)= 0.00122056 RMS(Int)= 0.00249108 Iteration 5 RMS(Cart)= 0.00061886 RMS(Int)= 0.00257320 Iteration 6 RMS(Cart)= 0.00031382 RMS(Int)= 0.00261602 Iteration 7 RMS(Cart)= 0.00015915 RMS(Int)= 0.00263803 Iteration 8 RMS(Cart)= 0.00008072 RMS(Int)= 0.00264926 Iteration 9 RMS(Cart)= 0.00004094 RMS(Int)= 0.00265497 Iteration 10 RMS(Cart)= 0.00002076 RMS(Int)= 0.00265788 Iteration 11 RMS(Cart)= 0.00001053 RMS(Int)= 0.00265935 Iteration 12 RMS(Cart)= 0.00000534 RMS(Int)= 0.00266010 Iteration 13 RMS(Cart)= 0.00000271 RMS(Int)= 0.00266048 Iteration 14 RMS(Cart)= 0.00000137 RMS(Int)= 0.00266067 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.00266077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750421 1.123901 -0.218634 2 6 0 0.848638 1.354511 1.151984 3 6 0 1.348610 0.370651 2.025919 4 6 0 1.757041 -0.857123 1.467525 5 6 0 1.660430 -1.087459 0.099020 6 6 0 1.155263 -0.099971 -0.752865 7 1 0 1.082472 -0.283679 -1.821310 8 1 0 1.984252 -2.041873 -0.308193 9 1 0 2.162349 -1.634627 2.108601 10 6 0 1.415460 0.667971 3.458711 11 6 0 1.752975 -0.174856 4.459042 12 6 0 1.687028 0.178291 5.870308 13 6 0 1.264059 -0.666649 6.835758 14 6 0 1.064943 -0.370205 8.256372 15 6 0 1.420586 0.856992 8.850929 16 6 0 1.198888 1.086359 10.204998 17 6 0 0.617597 0.098306 11.006123 18 6 0 0.263317 -1.125031 10.435958 19 6 0 0.486883 -1.354721 9.079950 20 1 0 0.207995 -2.310626 8.642152 21 1 0 -0.186496 -1.902881 11.047521 22 1 0 0.447114 0.281056 12.063555 23 1 0 1.484195 2.040383 10.640892 24 1 0 1.883883 1.634707 8.250661 25 1 0 1.041154 -1.694668 6.547091 26 1 0 1.862699 1.227036 6.110759 27 1 0 1.956193 -1.222431 4.235806 28 1 0 1.161569 1.694743 3.725358 29 1 0 0.530444 2.310595 1.561682 30 1 0 0.358718 1.901301 -0.869476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.441973 1.407735 0.000000 4 C 2.789422 2.411657 1.409272 0.000000 5 C 2.412288 2.780460 2.436444 1.391114 0.000000 6 C 1.395408 2.416193 2.824980 2.421890 1.398583 7 H 2.158729 3.402766 3.911540 3.405924 2.160500 8 H 3.398894 3.867448 3.416487 2.146726 1.087008 9 H 3.875440 3.402337 2.165674 1.086169 2.142366 10 C 3.764706 2.472573 1.464842 2.531286 3.798562 11 C 4.957069 3.754121 2.526099 3.068334 4.455469 12 C 6.232706 4.934468 3.864047 4.523437 5.908520 13 C 7.296186 6.046730 4.921147 5.394185 6.761496 14 C 8.611446 7.313943 6.280755 6.841384 8.210448 15 C 9.098205 7.736175 6.842695 7.587229 8.968519 16 C 10.433342 9.063755 8.211698 8.968394 10.347430 17 C 11.272296 9.936574 9.014023 9.653809 11.020819 18 C 10.900243 9.627197 8.610673 9.095921 10.430994 19 C 9.626873 8.385909 7.312923 7.733687 9.061223 20 H 9.518599 8.363389 7.229439 7.482478 8.751618 21 H 11.703225 10.469182 9.429464 9.830934 11.133092 22 H 12.314810 10.971596 10.078435 10.737188 12.103515 23 H 10.922804 9.534869 8.776340 9.623962 10.997524 24 H 8.560059 7.179238 6.374305 7.227464 8.597056 25 H 7.335113 6.200140 4.980067 5.197688 6.506138 26 H 6.427209 5.063006 4.205188 5.090629 6.445061 27 H 5.176987 4.168606 2.791177 2.799373 4.149542 28 H 4.006241 2.614562 2.162475 3.458962 4.597808 29 H 2.150850 1.087748 2.155991 3.398212 3.868207 30 H 1.086912 2.150651 3.421416 3.876311 3.400753 6 7 8 9 10 6 C 0.000000 7 H 1.086564 0.000000 8 H 2.157762 2.488769 0.000000 9 H 3.399615 4.293646 2.457328 0.000000 10 C 4.288917 5.375420 4.675076 2.771749 0.000000 11 C 5.246603 6.316979 5.125013 2.796978 1.350902 12 C 6.650311 7.729159 6.572012 4.202742 2.475750 13 C 7.610529 8.667436 7.310673 4.908147 3.634360 14 C 9.013742 10.078068 8.774473 6.371667 4.921201 15 C 9.655001 10.738349 9.623443 7.226158 5.395532 16 C 11.021980 12.104653 10.996809 8.595560 6.762717 17 C 11.772944 12.841536 11.595769 9.195391 7.610817 18 C 11.271029 12.313387 10.919661 8.556336 7.295496 19 C 9.935059 10.969928 9.531606 7.175322 6.045814 20 H 9.697972 10.693795 9.128855 6.853011 6.099022 21 H 12.012490 13.032226 11.562167 9.246260 8.171021 22 H 12.841624 13.910862 12.681441 10.281682 8.667799 23 H 11.597716 12.683419 11.696038 9.314804 7.312452 24 H 9.198015 10.284311 9.315647 6.963546 4.910884 25 H 7.472981 8.486620 6.928557 4.578304 3.906438 26 H 7.026433 8.112258 7.204407 4.929114 2.746987 27 H 5.175737 6.191389 4.617380 2.176558 2.114211 28 H 4.824471 5.889476 5.559553 3.834079 1.090790 29 H 3.399758 4.298794 4.955196 4.304301 2.660862 30 H 2.157121 2.490772 4.301862 4.962339 4.622879 11 12 13 14 15 11 C 0.000000 12 C 1.456275 0.000000 13 C 2.475818 1.350895 0.000000 14 C 3.864100 2.526091 1.464811 0.000000 15 C 4.523701 3.068506 2.531185 1.409252 0.000000 16 C 5.908781 4.455604 3.798561 2.436526 1.391137 17 C 6.650412 5.246587 4.288941 2.825023 2.421829 18 C 6.232611 4.956890 3.764710 2.441918 2.789266 19 C 4.934356 3.753968 2.472620 1.407732 2.411623 20 H 4.944379 4.008162 2.661014 2.156020 3.398201 21 H 7.082067 5.885992 4.622914 3.421361 3.876161 22 H 7.729279 6.316981 5.375445 3.911585 3.405924 23 H 6.572275 5.125134 4.674989 3.416524 2.146725 24 H 4.203336 2.797495 2.771709 2.165725 1.086189 25 H 2.678893 2.093601 1.090798 2.162501 3.458700 26 H 2.169219 1.090203 2.114245 2.791280 2.800166 27 H 1.090204 2.169348 2.747306 4.205421 5.090210 28 H 2.093671 2.678908 3.906567 4.980305 5.200039 29 H 4.008334 4.944560 6.100660 7.231269 7.485883 30 H 5.886211 7.082221 8.172186 9.430779 9.833840 16 17 18 19 20 16 C 0.000000 17 C 1.398553 0.000000 18 C 2.412236 1.395405 0.000000 19 C 2.780567 2.416302 1.393376 0.000000 20 H 3.868315 3.399866 2.150915 1.087750 0.000000 21 H 3.400689 2.157088 1.086918 2.150640 2.471372 22 H 2.160535 1.086565 2.158688 3.402829 4.298836 23 H 1.086998 2.157788 3.398880 3.867545 4.955293 24 H 2.142274 3.399497 3.875295 3.402354 4.304361 25 H 4.597747 4.824637 4.006595 2.614987 2.337272 26 H 4.150088 5.175799 5.176639 4.168265 4.654143 27 H 6.444786 7.026619 6.427846 5.063803 4.863769 28 H 6.508246 7.473558 7.334177 6.198879 6.413046 29 H 8.755141 9.700479 9.519857 8.364258 8.461248 30 H 11.136157 12.014477 11.703872 10.469441 10.403562 21 22 23 24 25 21 H 0.000000 22 H 2.490655 0.000000 23 H 4.301846 2.488924 0.000000 24 H 4.962199 4.293581 2.457138 0.000000 25 H 4.669513 5.889630 5.559325 3.833677 0.000000 26 H 6.194126 6.191489 4.618106 2.178491 3.066215 27 H 7.173115 8.112425 7.203739 4.928237 2.530285 28 H 8.268873 8.487314 6.931679 4.582980 4.411892 29 H 10.404256 10.696510 9.133165 6.857919 6.415393 30 H 12.521337 13.034428 11.566097 9.250626 8.270561 26 27 28 29 30 26 H 0.000000 27 H 3.086110 0.000000 28 H 2.529916 3.066251 0.000000 29 H 4.862418 4.654673 2.336468 0.000000 30 H 7.172188 6.194638 4.669018 2.471344 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815753 0.1456181 0.1402470 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2095394769 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003253 0.002481 -0.000155 Rot= 1.000000 -0.000129 0.000001 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111246130 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011045 0.000027554 0.000019436 2 6 0.000014362 -0.000003976 -0.000041036 3 6 -0.000088071 0.000060918 0.000124703 4 6 0.000020370 -0.000038105 -0.000021205 5 6 -0.000003147 0.000022354 0.000004649 6 6 0.000014751 -0.000027027 0.000008944 7 1 -0.000001998 -0.000003959 0.000008283 8 1 -0.000005143 0.000005461 -0.000001402 9 1 -0.000037377 0.000009839 -0.000003964 10 6 0.006900696 0.002422663 -0.000465419 11 6 -0.006013289 -0.004803037 0.001983112 12 6 -0.005841347 0.004764632 -0.002526884 13 6 0.006847045 -0.002384659 0.001100104 14 6 -0.000062227 -0.000046515 -0.000135116 15 6 0.000025944 0.000030872 0.000018156 16 6 0.000008025 -0.000018817 -0.000007017 17 6 0.000003487 0.000016922 -0.000004002 18 6 0.000007554 -0.000022914 -0.000015574 19 6 0.000000897 0.000001181 0.000045831 20 1 -0.000008236 0.000008167 -0.000004991 21 1 0.000007440 0.000017847 -0.000012101 22 1 0.000000928 0.000004651 -0.000008005 23 1 -0.000001308 -0.000006443 0.000002098 24 1 -0.000034859 -0.000010826 0.000005201 25 1 -0.000109048 0.000075389 -0.000062533 26 1 -0.000778101 0.000024983 0.000093555 27 1 -0.000771483 -0.000030751 -0.000170321 28 1 -0.000111692 -0.000074993 0.000052188 29 1 -0.000004055 -0.000006308 0.000001123 30 1 0.000008839 -0.000015105 0.000012188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006900696 RMS 0.001616597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007427387 RMS 0.000880670 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00218 0.01366 0.01788 0.01885 Eigenvalues --- 0.02009 0.02037 0.02052 0.02066 0.02106 Eigenvalues --- 0.02131 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02255 0.02323 0.02345 0.02395 0.02481 Eigenvalues --- 0.02571 0.02672 0.02705 0.02777 0.02833 Eigenvalues --- 0.02888 0.11982 0.12336 0.12822 0.13537 Eigenvalues --- 0.13915 0.14771 0.15065 0.15520 0.15734 Eigenvalues --- 0.15890 0.15960 0.15978 0.16009 0.16090 Eigenvalues --- 0.16367 0.17343 0.20389 0.21132 0.21660 Eigenvalues --- 0.21894 0.21967 0.22295 0.22611 0.23370 Eigenvalues --- 0.24595 0.25740 0.33393 0.34044 0.34625 Eigenvalues --- 0.34860 0.35002 0.35051 0.35076 0.35128 Eigenvalues --- 0.35152 0.35174 0.35185 0.35205 0.35228 Eigenvalues --- 0.35263 0.35388 0.35495 0.36760 0.38043 Eigenvalues --- 0.39238 0.41646 0.42053 0.42355 0.42513 Eigenvalues --- 0.44665 0.45428 0.45763 0.46901 0.47199 Eigenvalues --- 0.47903 0.56711 0.599351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.04171052D-05 EMin= 1.40842031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01969054 RMS(Int)= 0.00009565 Iteration 2 RMS(Cart)= 0.00018013 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001669 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000144 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00003 0.00000 -0.00012 -0.00012 2.63292 R2 2.63694 0.00001 0.00000 0.00008 0.00008 2.63702 R3 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R4 2.66023 0.00000 0.00000 0.00015 0.00015 2.66039 R5 2.05555 0.00000 0.00000 0.00001 0.00001 2.05555 R6 2.66314 0.00002 0.00000 0.00023 0.00023 2.66337 R7 2.76815 -0.00011 0.00000 -0.00085 -0.00085 2.76730 R8 2.62882 -0.00003 0.00000 -0.00010 -0.00010 2.62873 R9 2.05256 -0.00002 0.00000 -0.00008 -0.00008 2.05248 R10 2.64294 -0.00004 0.00000 -0.00009 -0.00009 2.64285 R11 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R12 2.05331 -0.00001 0.00000 -0.00002 -0.00002 2.05329 R13 2.55283 0.00003 0.00000 0.00103 0.00103 2.55386 R14 2.06129 -0.00003 0.00000 -0.00008 -0.00008 2.06122 R15 2.75196 -0.00087 0.00000 -0.00455 -0.00455 2.74741 R16 2.06019 -0.00008 0.00000 -0.00019 -0.00019 2.06000 R17 2.55282 0.00003 0.00000 0.00104 0.00104 2.55386 R18 2.06019 -0.00008 0.00000 -0.00014 -0.00014 2.06004 R19 2.76809 -0.00011 0.00000 -0.00094 -0.00094 2.76715 R20 2.06131 -0.00003 0.00000 -0.00004 -0.00004 2.06127 R21 2.66310 0.00001 0.00000 0.00019 0.00019 2.66329 R22 2.66023 0.00000 0.00000 0.00019 0.00019 2.66042 R23 2.62887 -0.00002 0.00000 -0.00007 -0.00007 2.62880 R24 2.05260 -0.00003 0.00000 -0.00006 -0.00006 2.05254 R25 2.64288 -0.00002 0.00000 -0.00004 -0.00004 2.64284 R26 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R27 2.63693 0.00000 0.00000 0.00005 0.00005 2.63698 R28 2.05331 -0.00001 0.00000 -0.00002 -0.00002 2.05330 R29 2.63310 -0.00003 0.00000 -0.00013 -0.00013 2.63297 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 A1 2.09591 0.00001 0.00000 0.00004 0.00004 2.09596 A2 2.08985 0.00000 0.00000 -0.00004 -0.00004 2.08981 A3 2.09742 0.00000 0.00000 -0.00001 -0.00001 2.09741 A4 2.11770 -0.00001 0.00000 0.00009 0.00009 2.11779 A5 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A6 2.07644 0.00000 0.00000 -0.00010 -0.00010 2.07634 A7 2.05537 -0.00001 0.00000 -0.00021 -0.00021 2.05516 A8 2.07325 0.00006 0.00000 0.00012 0.00012 2.07337 A9 2.15455 -0.00005 0.00000 0.00010 0.00010 2.15465 A10 2.11054 0.00001 0.00000 0.00008 0.00008 2.11062 A11 2.09199 -0.00001 0.00000 0.00017 0.00017 2.09216 A12 2.08061 0.00000 0.00000 -0.00025 -0.00025 2.08036 A13 2.10294 0.00000 0.00000 0.00006 0.00006 2.10300 A14 2.08658 0.00000 0.00000 -0.00004 -0.00004 2.08654 A15 2.09365 0.00000 0.00000 -0.00002 -0.00002 2.09363 A16 2.08388 0.00000 0.00000 -0.00006 -0.00006 2.08382 A17 2.10055 0.00000 0.00000 0.00006 0.00006 2.10061 A18 2.09875 -0.00001 0.00000 0.00000 0.00000 2.09875 A19 2.22567 0.00002 0.00000 0.00030 0.00030 2.22596 A20 2.00374 0.00004 0.00000 0.00021 0.00021 2.00394 A21 2.05378 -0.00006 0.00000 -0.00050 -0.00050 2.05328 A22 2.15915 -0.00006 0.00000 -0.00094 -0.00102 2.15813 A23 2.08800 0.00032 0.00000 -0.00293 -0.00300 2.08499 A24 2.02628 0.00016 0.00000 0.00081 0.00073 2.02701 A25 2.15927 -0.00008 0.00000 -0.00109 -0.00116 2.15810 A26 2.02608 0.00017 0.00000 0.00094 0.00085 2.02694 A27 2.08806 0.00034 0.00000 -0.00290 -0.00297 2.08509 A28 2.22571 0.00006 0.00000 0.00027 0.00027 2.22598 A29 2.05367 -0.00008 0.00000 -0.00062 -0.00062 2.05305 A30 2.00381 0.00002 0.00000 0.00035 0.00035 2.00415 A31 2.15447 -0.00002 0.00000 -0.00012 -0.00012 2.15435 A32 2.07336 0.00002 0.00000 0.00026 0.00026 2.07362 A33 2.05536 -0.00001 0.00000 -0.00014 -0.00014 2.05522 A34 2.11065 0.00000 0.00000 0.00009 0.00009 2.11074 A35 2.09208 0.00000 0.00000 -0.00006 -0.00006 2.09202 A36 2.08040 0.00000 0.00000 -0.00003 -0.00003 2.08037 A37 2.10286 0.00000 0.00000 -0.00002 -0.00002 2.10284 A38 2.08656 0.00000 0.00000 -0.00003 -0.00003 2.08653 A39 2.09375 -0.00001 0.00000 0.00005 0.00005 2.09380 A40 2.08384 0.00000 0.00000 -0.00001 -0.00001 2.08383 A41 2.09885 -0.00001 0.00000 0.00004 0.00004 2.09890 A42 2.10048 0.00000 0.00000 -0.00003 -0.00003 2.10045 A43 2.09604 0.00000 0.00000 0.00009 0.00009 2.09613 A44 2.09736 0.00000 0.00000 -0.00008 -0.00008 2.09728 A45 2.08978 0.00000 0.00000 -0.00001 -0.00001 2.08977 A46 2.11759 0.00000 0.00000 -0.00001 -0.00001 2.11758 A47 2.07648 -0.00001 0.00000 -0.00003 -0.00003 2.07645 A48 2.08911 0.00000 0.00000 0.00004 0.00004 2.08915 D1 -0.00351 0.00000 0.00000 0.00011 0.00011 -0.00341 D2 -3.14073 0.00000 0.00000 -0.00009 -0.00009 -3.14082 D3 3.13956 0.00000 0.00000 0.00015 0.00015 3.13970 D4 0.00234 0.00000 0.00000 -0.00005 -0.00005 0.00229 D5 -0.00169 0.00000 0.00000 0.00017 0.00017 -0.00153 D6 -3.13939 0.00000 0.00000 0.00006 0.00006 -3.13933 D7 3.13841 0.00000 0.00000 0.00013 0.00013 3.13854 D8 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D9 0.00740 -0.00001 0.00000 -0.00048 -0.00048 0.00692 D10 -3.13145 -0.00002 0.00000 -0.00095 -0.00095 -3.13240 D11 -3.13854 0.00000 0.00000 -0.00028 -0.00028 -3.13882 D12 0.00579 -0.00001 0.00000 -0.00075 -0.00075 0.00505 D13 -0.00626 0.00000 0.00000 0.00059 0.00059 -0.00568 D14 3.12523 0.00001 0.00000 0.00078 0.00078 3.12601 D15 3.13245 0.00002 0.00000 0.00108 0.00108 3.13353 D16 -0.01924 0.00002 0.00000 0.00127 0.00127 -0.01797 D17 3.03525 0.00000 0.00000 0.00666 0.00666 3.04190 D18 -0.10891 0.00007 0.00000 0.00692 0.00692 -0.10199 D19 -0.10344 -0.00001 0.00000 0.00616 0.00616 -0.09727 D20 3.03559 0.00006 0.00000 0.00642 0.00642 3.04202 D21 0.00128 0.00000 0.00000 -0.00033 -0.00033 0.00095 D22 3.13901 0.00000 0.00000 -0.00005 -0.00005 3.13896 D23 -3.13028 -0.00001 0.00000 -0.00053 -0.00053 -3.13081 D24 0.00745 -0.00001 0.00000 -0.00025 -0.00025 0.00720 D25 0.00280 0.00000 0.00000 -0.00006 -0.00006 0.00274 D26 3.14050 0.00000 0.00000 0.00005 0.00005 3.14055 D27 -3.13492 0.00000 0.00000 -0.00034 -0.00034 -3.13526 D28 0.00278 0.00000 0.00000 -0.00023 -0.00023 0.00255 D29 -3.05036 -0.00170 0.00000 0.01261 0.01259 -3.03777 D30 -0.06440 0.00172 0.00000 -0.01156 -0.01154 -0.07595 D31 0.09386 -0.00177 0.00000 0.01234 0.01232 0.10618 D32 3.07982 0.00165 0.00000 -0.01183 -0.01181 3.06800 D33 2.45044 0.00743 0.00000 0.00000 0.00000 2.45044 D34 -0.54044 0.00411 0.00000 0.02359 0.02360 -0.51684 D35 -0.54055 0.00411 0.00000 0.02369 0.02370 -0.51685 D36 2.75175 0.00078 0.00000 0.04728 0.04730 2.79905 D37 -3.05097 -0.00170 0.00000 0.01226 0.01224 -3.03873 D38 0.09324 -0.00177 0.00000 0.01162 0.01160 0.10485 D39 -0.06515 0.00172 0.00000 -0.01181 -0.01179 -0.07694 D40 3.07907 0.00165 0.00000 -0.01245 -0.01243 3.06664 D41 -0.10955 -0.00002 0.00000 0.00078 0.00078 -0.10878 D42 3.03023 -0.00001 0.00000 0.00109 0.00109 3.03132 D43 3.02949 0.00006 0.00000 0.00139 0.00139 3.03088 D44 -0.11392 0.00006 0.00000 0.00171 0.00171 -0.11221 D45 3.13340 0.00001 0.00000 0.00021 0.00021 3.13361 D46 -0.01916 0.00002 0.00000 0.00093 0.00093 -0.01823 D47 -0.00639 0.00000 0.00000 -0.00010 -0.00010 -0.00650 D48 3.12423 0.00001 0.00000 0.00061 0.00061 3.12484 D49 -3.13228 -0.00001 0.00000 -0.00035 -0.00035 -3.13263 D50 0.00537 -0.00001 0.00000 -0.00042 -0.00042 0.00496 D51 0.00760 0.00000 0.00000 -0.00006 -0.00006 0.00755 D52 -3.13793 0.00000 0.00000 -0.00012 -0.00012 -3.13805 D53 0.00133 0.00000 0.00000 0.00019 0.00019 0.00152 D54 3.13897 0.00000 0.00000 0.00045 0.00045 3.13942 D55 -3.12937 -0.00001 0.00000 -0.00052 -0.00052 -3.12989 D56 0.00828 -0.00001 0.00000 -0.00026 -0.00026 0.00802 D57 0.00276 0.00000 0.00000 -0.00011 -0.00011 0.00265 D58 3.14044 0.00000 0.00000 0.00001 0.00001 3.14045 D59 -3.13487 0.00000 0.00000 -0.00037 -0.00037 -3.13524 D60 0.00281 0.00000 0.00000 -0.00025 -0.00025 0.00256 D61 -0.00158 0.00000 0.00000 -0.00005 -0.00005 -0.00163 D62 3.13837 0.00000 0.00000 0.00018 0.00018 3.13855 D63 -3.13926 0.00000 0.00000 -0.00017 -0.00017 -3.13943 D64 0.00069 0.00000 0.00000 0.00006 0.00006 0.00075 D65 -0.00371 0.00000 0.00000 0.00013 0.00013 -0.00358 D66 -3.14134 0.00000 0.00000 0.00019 0.00019 -3.14115 D67 3.13951 0.00000 0.00000 -0.00010 -0.00010 3.13942 D68 0.00189 0.00000 0.00000 -0.00003 -0.00003 0.00186 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.076901 0.001800 NO RMS Displacement 0.019716 0.001200 NO Predicted change in Energy=-3.568252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752736 1.128396 -0.211790 2 6 0 0.862574 1.360079 1.157698 3 6 0 1.355111 0.371295 2.030430 4 6 0 1.743341 -0.862959 1.471601 5 6 0 1.635224 -1.094281 0.104174 6 6 0 1.138020 -0.101671 -0.746366 7 1 0 1.056173 -0.286267 -1.813989 8 1 0 1.943557 -2.053708 -0.303260 9 1 0 2.141770 -1.645023 2.111367 10 6 0 1.435970 0.670513 3.461642 11 6 0 1.775813 -0.173034 4.461314 12 6 0 1.709240 0.179171 5.870303 13 6 0 1.287750 -0.668304 6.834946 14 6 0 1.073926 -0.370966 8.252721 15 6 0 1.410312 0.861938 8.846917 16 6 0 1.175508 1.092059 10.198609 17 6 0 0.600118 0.099082 10.997865 18 6 0 0.264934 -1.129879 10.428187 19 6 0 0.501419 -1.360306 9.074568 20 1 0 0.237216 -2.320539 8.637151 21 1 0 -0.180234 -1.911445 11.038353 22 1 0 0.419317 0.282395 12.053475 23 1 0 1.445682 2.050671 10.634043 24 1 0 1.868275 1.643850 8.248070 25 1 0 1.078164 -1.699146 6.546452 26 1 0 1.859814 1.231966 6.109731 27 1 0 1.958474 -1.224086 4.237135 28 1 0 1.191478 1.699393 3.728783 29 1 0 0.559692 2.321032 1.567620 30 1 0 0.367304 1.909776 -0.861551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.442050 1.407816 0.000000 4 C 2.789372 2.411677 1.409396 0.000000 5 C 2.412242 2.780429 2.436563 1.391063 0.000000 6 C 1.395450 2.416204 2.825141 2.421848 1.398536 7 H 2.158794 3.402773 3.911689 3.405859 2.160448 8 H 3.398854 3.867411 3.416580 2.146648 1.087001 9 H 3.875349 3.402421 2.165855 1.086127 2.142132 10 C 3.764381 2.472336 1.464390 2.531063 3.798262 11 C 4.957651 3.754773 2.526357 3.068458 4.455685 12 C 6.229589 4.931534 3.860951 4.520595 5.905540 13 C 7.291835 6.043695 4.916165 5.386179 6.753184 14 C 8.602278 7.306198 6.272712 6.831820 8.199821 15 C 9.086450 7.724782 6.834345 7.581654 8.961749 16 C 10.419043 9.050295 8.201884 8.961317 10.338716 17 C 11.257848 9.924106 9.003277 9.642728 11.007637 18 C 10.887923 9.617642 8.600252 9.081705 10.414615 19 C 9.617341 8.379007 7.303911 7.719769 9.045676 20 H 9.511292 8.359440 7.221110 7.465793 8.733260 21 H 11.690884 10.460289 9.418644 9.814388 11.113952 22 H 12.298927 10.957912 10.067028 10.725714 12.089643 23 H 10.907010 9.519351 8.766451 9.619158 10.991124 24 H 8.548646 7.166962 6.367243 7.226357 8.595041 25 H 7.333126 6.200324 4.975730 5.186115 6.494547 26 H 6.418565 5.053072 4.199545 5.090632 6.444268 27 H 5.175028 4.166754 2.789057 2.797298 4.147615 28 H 4.005826 2.614152 2.162180 3.459057 4.597752 29 H 2.150802 1.087753 2.156005 3.398242 3.868179 30 H 1.086877 2.150541 3.421438 3.876227 3.400677 6 7 8 9 10 6 C 0.000000 7 H 1.086552 0.000000 8 H 2.157703 2.488695 0.000000 9 H 3.399424 4.293386 2.456977 0.000000 10 C 4.288633 5.375124 4.674774 2.771842 0.000000 11 C 5.247075 6.317447 5.125060 2.796950 1.351447 12 C 6.647215 7.726026 6.569135 4.200520 2.473406 13 C 7.603932 8.660465 7.300918 4.898523 3.632296 14 C 9.003343 10.067082 8.763144 6.362369 4.916318 15 C 9.645401 10.728407 9.618268 7.224093 5.388737 16 C 11.009944 12.092003 10.989768 8.592367 6.755166 17 C 11.758256 12.825759 11.582519 9.186318 7.603935 18 C 11.255670 12.296691 10.901155 8.541510 7.290095 19 C 9.921702 10.955455 9.513371 7.159469 6.041734 20 H 9.684276 10.678730 9.105699 6.831508 6.096662 21 H 11.995527 13.013554 11.539623 9.227880 8.166098 22 H 12.825754 13.893723 12.667659 10.272649 8.660474 23 H 11.586239 12.671484 11.692665 9.315509 7.303990 24 H 9.191300 10.277641 9.316805 6.967827 4.903485 25 H 7.465970 8.479015 6.913261 4.561159 3.906324 26 H 7.021798 8.107788 7.206187 4.933912 2.739936 27 H 5.173804 6.189488 4.615592 2.174782 2.112796 28 H 4.824277 5.889268 5.559565 3.834607 1.090750 29 H 3.399777 4.298812 4.955162 4.304443 2.660714 30 H 2.157125 2.490840 4.301798 4.962214 4.622534 11 12 13 14 15 11 C 0.000000 12 C 1.453867 0.000000 13 C 2.473384 1.351445 0.000000 14 C 3.860905 2.526300 1.464314 0.000000 15 C 4.520871 3.068512 2.530749 1.409353 0.000000 16 C 5.905708 4.455611 3.798119 2.436645 1.391100 17 C 6.647015 5.246757 4.288544 2.825111 2.421764 18 C 6.229116 4.957211 3.764384 2.441940 2.789201 19 C 4.931106 3.754482 2.472467 1.407832 2.411697 20 H 4.941323 4.008847 2.661099 2.156085 3.398281 21 H 7.078533 5.886385 4.622662 3.421365 3.876065 22 H 7.725828 6.317134 5.375040 3.911665 3.405871 23 H 6.569356 5.124958 4.674495 3.416610 2.146662 24 H 4.201088 2.797205 2.771278 2.165755 1.086155 25 H 2.676478 2.093684 1.090776 2.162275 3.458557 26 H 2.167570 1.090127 2.112870 2.789160 2.798421 27 H 1.090106 2.167598 2.739960 4.199425 5.089407 28 H 2.093808 2.676801 3.906854 4.976567 5.190811 29 H 4.009087 4.941873 6.100075 7.225085 7.472662 30 H 5.886840 7.079099 8.168830 9.421839 9.820397 16 17 18 19 20 16 C 0.000000 17 C 1.398530 0.000000 18 C 2.412231 1.395431 0.000000 19 C 2.780640 2.416325 1.393307 0.000000 20 H 3.868380 3.399887 2.150871 1.087742 0.000000 21 H 3.400623 2.157036 1.086886 2.150547 2.471314 22 H 2.160534 1.086557 2.158684 3.402807 4.298802 23 H 1.086984 2.157787 3.398888 3.867604 4.955345 24 H 2.142196 3.399397 3.875201 3.402403 4.304429 25 H 4.597668 4.824648 4.006653 2.615113 2.337593 26 H 4.148105 5.173404 5.174071 4.165978 4.651985 27 H 6.443348 7.021636 6.419196 5.053941 4.850265 28 H 6.498289 7.466609 7.331117 6.198012 6.415804 29 H 8.739770 9.688561 9.513428 8.361215 8.463240 30 H 11.119757 11.999107 11.692227 10.461257 10.398934 21 22 23 24 25 21 H 0.000000 22 H 2.490556 0.000000 23 H 4.301793 2.488977 0.000000 24 H 4.962074 4.293500 2.457022 0.000000 25 H 4.669668 5.889642 5.559190 3.833458 0.000000 26 H 6.191457 6.189088 4.616404 2.177662 3.064820 27 H 7.162618 8.107630 7.204680 4.931611 2.516659 28 H 8.267379 8.479659 6.918861 4.570021 4.416126 29 H 10.399814 10.683113 9.113622 6.841007 6.420235 30 H 12.510365 13.017257 11.546924 9.236278 8.270923 26 27 28 29 30 26 H 0.000000 27 H 3.090071 0.000000 28 H 2.516759 3.064871 0.000000 29 H 4.848418 4.653039 2.335854 0.000000 30 H 7.161410 6.192699 4.668479 2.471239 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3645555 0.1459872 0.1405217 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4706512188 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002171 0.000271 0.000237 Rot= 1.000000 -0.000007 -0.000020 0.000030 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111280329 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004905 -0.000010452 -0.000002793 2 6 -0.000010894 0.000001829 -0.000001306 3 6 0.000009862 0.000022200 0.000012323 4 6 0.000024277 -0.000008384 -0.000018961 5 6 -0.000009727 -0.000007868 0.000013716 6 6 0.000006267 0.000022474 -0.000003500 7 1 -0.000004949 0.000001148 0.000001296 8 1 -0.000005387 0.000000027 -0.000002089 9 1 -0.000010307 0.000003542 0.000017322 10 6 0.007158338 0.002476969 -0.000302278 11 6 -0.007207991 -0.005127003 0.000929901 12 6 -0.007116153 0.005060796 -0.001584479 13 6 0.007134246 -0.002447459 0.000929942 14 6 0.000012560 -0.000005979 0.000010210 15 6 -0.000031174 0.000023787 0.000004586 16 6 0.000003883 -0.000010091 -0.000019231 17 6 0.000001024 -0.000002162 0.000010747 18 6 -0.000010894 0.000007874 -0.000000053 19 6 0.000004881 0.000009775 -0.000002833 20 1 0.000000658 -0.000000810 -0.000000856 21 1 0.000001938 -0.000001911 -0.000000333 22 1 0.000003069 0.000005218 -0.000002831 23 1 0.000010543 -0.000003272 0.000010181 24 1 0.000011278 -0.000009460 0.000004116 25 1 -0.000010567 0.000003231 0.000001026 26 1 0.000006988 -0.000011614 0.000036611 27 1 0.000015725 0.000002095 -0.000039273 28 1 0.000001120 0.000006706 0.000003965 29 1 0.000007656 -0.000000980 -0.000002151 30 1 -0.000001176 -0.000000223 -0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207991 RMS 0.001741963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007977973 RMS 0.000936583 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-05 DEPred=-3.57D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 9.9379D-01 2.0680D-01 Trust test= 9.58D-01 RLast= 6.89D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00218 0.01422 0.01787 0.01885 Eigenvalues --- 0.02010 0.02042 0.02054 0.02065 0.02106 Eigenvalues --- 0.02131 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02252 0.02325 0.02347 0.02399 0.02480 Eigenvalues --- 0.02578 0.02673 0.02703 0.02772 0.02834 Eigenvalues --- 0.02891 0.11981 0.12348 0.12814 0.13526 Eigenvalues --- 0.13927 0.14775 0.15053 0.15521 0.15733 Eigenvalues --- 0.15891 0.15960 0.15977 0.16009 0.16088 Eigenvalues --- 0.16367 0.17344 0.20390 0.21129 0.21660 Eigenvalues --- 0.21895 0.21967 0.22295 0.22611 0.23370 Eigenvalues --- 0.24595 0.25739 0.33396 0.34044 0.34631 Eigenvalues --- 0.34860 0.35001 0.35051 0.35076 0.35129 Eigenvalues --- 0.35152 0.35175 0.35186 0.35205 0.35229 Eigenvalues --- 0.35266 0.35388 0.35496 0.36785 0.38038 Eigenvalues --- 0.39258 0.41647 0.42054 0.42355 0.42514 Eigenvalues --- 0.44665 0.45428 0.45763 0.46902 0.47200 Eigenvalues --- 0.47904 0.56711 0.599241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69069599D-07 EMin= 1.41011728D-03 Quartic linear search produced a step of -0.03675. Iteration 1 RMS(Cart)= 0.00185476 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00000 0.00000 0.00001 0.00001 2.63293 R2 2.63702 -0.00001 0.00000 -0.00003 -0.00004 2.63698 R3 2.05390 0.00000 0.00000 0.00000 0.00001 2.05391 R4 2.66039 0.00000 -0.00001 -0.00001 -0.00001 2.66038 R5 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R6 2.66337 0.00000 -0.00001 0.00001 0.00001 2.66338 R7 2.76730 -0.00002 0.00003 -0.00005 -0.00002 2.76727 R8 2.62873 0.00000 0.00000 -0.00002 -0.00001 2.62871 R9 2.05248 0.00000 0.00000 0.00001 0.00001 2.05249 R10 2.64285 0.00001 0.00000 0.00003 0.00003 2.64288 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55386 -0.00003 -0.00004 -0.00001 -0.00005 2.55381 R14 2.06122 0.00001 0.00000 0.00002 0.00002 2.06124 R15 2.74741 0.00005 0.00017 -0.00002 0.00015 2.74756 R16 2.06000 0.00001 0.00001 0.00001 0.00001 2.06001 R17 2.55386 -0.00002 -0.00004 -0.00002 -0.00006 2.55380 R18 2.06004 0.00000 0.00001 -0.00001 -0.00001 2.06003 R19 2.76715 0.00001 0.00003 0.00004 0.00007 2.76723 R20 2.06127 0.00000 0.00000 -0.00001 0.00000 2.06126 R21 2.66329 0.00001 -0.00001 0.00003 0.00002 2.66331 R22 2.66042 -0.00001 -0.00001 -0.00002 -0.00003 2.66039 R23 2.62880 -0.00001 0.00000 -0.00003 -0.00002 2.62877 R24 2.05254 0.00000 0.00000 -0.00002 -0.00002 2.05252 R25 2.64284 0.00000 0.00000 0.00001 0.00001 2.64285 R26 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R27 2.63698 0.00000 0.00000 -0.00002 -0.00002 2.63696 R28 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05329 R29 2.63297 0.00000 0.00000 0.00001 0.00002 2.63299 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09596 0.00000 0.00000 0.00001 0.00001 2.09596 A2 2.08981 0.00000 0.00000 0.00001 0.00002 2.08983 A3 2.09741 0.00000 0.00000 -0.00002 -0.00002 2.09739 A4 2.11779 0.00000 0.00000 -0.00002 -0.00002 2.11777 A5 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 A6 2.07634 0.00000 0.00000 0.00001 0.00002 2.07635 A7 2.05516 0.00000 0.00001 0.00002 0.00003 2.05519 A8 2.07337 0.00002 0.00000 0.00012 0.00011 2.07348 A9 2.15465 -0.00002 0.00000 -0.00014 -0.00014 2.15451 A10 2.11062 0.00000 0.00000 -0.00001 -0.00001 2.11061 A11 2.09216 -0.00002 -0.00001 -0.00012 -0.00013 2.09203 A12 2.08036 0.00002 0.00001 0.00014 0.00014 2.08051 A13 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A14 2.08654 0.00000 0.00000 0.00004 0.00004 2.08658 A15 2.09363 0.00000 0.00000 -0.00002 -0.00002 2.09361 A16 2.08382 0.00000 0.00000 0.00001 0.00002 2.08384 A17 2.10061 0.00000 0.00000 -0.00002 -0.00002 2.10059 A18 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A19 2.22596 0.00000 -0.00001 -0.00003 -0.00004 2.22593 A20 2.00394 0.00000 -0.00001 0.00004 0.00004 2.00398 A21 2.05328 0.00000 0.00002 -0.00001 0.00000 2.05328 A22 2.15813 0.00018 0.00004 -0.00003 0.00001 2.15814 A23 2.08499 0.00055 0.00011 -0.00035 -0.00023 2.08476 A24 2.02701 -0.00014 -0.00003 0.00041 0.00039 2.02739 A25 2.15810 0.00019 0.00004 0.00006 0.00011 2.15821 A26 2.02694 -0.00015 -0.00003 0.00030 0.00027 2.02721 A27 2.08509 0.00054 0.00011 -0.00037 -0.00026 2.08483 A28 2.22598 -0.00001 -0.00001 -0.00001 -0.00002 2.22597 A29 2.05305 0.00001 0.00002 0.00004 0.00006 2.05311 A30 2.00415 0.00000 -0.00001 -0.00003 -0.00004 2.00411 A31 2.15435 0.00001 0.00000 0.00007 0.00007 2.15442 A32 2.07362 0.00000 -0.00001 -0.00004 -0.00005 2.07357 A33 2.05522 0.00000 0.00001 -0.00003 -0.00002 2.05520 A34 2.11074 0.00000 0.00000 -0.00001 -0.00001 2.11073 A35 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A36 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A37 2.10284 0.00001 0.00000 0.00003 0.00003 2.10288 A38 2.08653 0.00000 0.00000 0.00004 0.00004 2.08657 A39 2.09380 -0.00001 0.00000 -0.00007 -0.00007 2.09373 A40 2.08383 0.00000 0.00000 -0.00002 -0.00002 2.08381 A41 2.09890 0.00000 0.00000 -0.00004 -0.00004 2.09886 A42 2.10045 0.00001 0.00000 0.00006 0.00006 2.10051 A43 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09611 A44 2.09728 0.00000 0.00000 0.00003 0.00003 2.09732 A45 2.08977 0.00000 0.00000 -0.00002 -0.00002 2.08975 A46 2.11758 0.00001 0.00000 0.00003 0.00003 2.11761 A47 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07644 A48 2.08915 0.00000 0.00000 -0.00001 -0.00001 2.08913 D1 -0.00341 0.00000 0.00000 0.00002 0.00002 -0.00339 D2 -3.14082 0.00000 0.00000 -0.00004 -0.00004 -3.14086 D3 3.13970 0.00000 -0.00001 -0.00006 -0.00007 3.13963 D4 0.00229 0.00000 0.00000 -0.00013 -0.00013 0.00216 D5 -0.00153 0.00000 -0.00001 0.00003 0.00003 -0.00150 D6 -3.13933 0.00000 0.00000 -0.00012 -0.00012 -3.13946 D7 3.13854 0.00000 0.00000 0.00012 0.00012 3.13866 D8 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00070 D9 0.00692 0.00000 0.00002 0.00006 0.00007 0.00699 D10 -3.13240 0.00000 0.00003 0.00003 0.00006 -3.13234 D11 -3.13882 0.00000 0.00001 0.00012 0.00013 -3.13869 D12 0.00505 0.00000 0.00003 0.00009 0.00012 0.00517 D13 -0.00568 0.00000 -0.00002 -0.00020 -0.00022 -0.00589 D14 3.12601 0.00001 -0.00003 0.00004 0.00001 3.12602 D15 3.13353 0.00000 -0.00004 -0.00016 -0.00020 3.13332 D16 -0.01797 0.00000 -0.00005 0.00007 0.00002 -0.01795 D17 3.04190 0.00000 -0.00024 -0.00139 -0.00163 3.04027 D18 -0.10199 -0.00001 -0.00025 -0.00149 -0.00174 -0.10373 D19 -0.09727 0.00000 -0.00023 -0.00142 -0.00165 -0.09892 D20 3.04202 -0.00001 -0.00024 -0.00152 -0.00176 3.04026 D21 0.00095 0.00000 0.00001 0.00026 0.00027 0.00122 D22 3.13896 0.00000 0.00000 0.00015 0.00015 3.13911 D23 -3.13081 0.00000 0.00002 0.00003 0.00005 -3.13076 D24 0.00720 0.00000 0.00001 -0.00008 -0.00007 0.00714 D25 0.00274 0.00000 0.00000 -0.00017 -0.00017 0.00257 D26 3.14055 0.00000 0.00000 -0.00002 -0.00002 3.14053 D27 -3.13526 0.00000 0.00001 -0.00007 -0.00005 -3.13531 D28 0.00255 0.00000 0.00001 0.00009 0.00010 0.00265 D29 -3.03777 -0.00202 -0.00046 -0.00070 -0.00117 -3.03893 D30 -0.07595 0.00199 0.00042 -0.00043 -0.00001 -0.07595 D31 0.10618 -0.00201 -0.00045 -0.00060 -0.00106 0.10513 D32 3.06800 0.00200 0.00043 -0.00033 0.00010 3.06811 D33 2.45044 0.00798 0.00000 0.00000 0.00000 2.45044 D34 -0.51684 0.00403 -0.00087 0.00007 -0.00079 -0.51763 D35 -0.51685 0.00403 -0.00087 -0.00020 -0.00107 -0.51792 D36 2.79905 0.00008 -0.00174 -0.00012 -0.00186 2.79719 D37 -3.03873 -0.00201 -0.00045 -0.00029 -0.00074 -3.03947 D38 0.10485 -0.00201 -0.00043 -0.00027 -0.00069 0.10415 D39 -0.07694 0.00199 0.00043 -0.00030 0.00013 -0.07681 D40 3.06664 0.00199 0.00046 -0.00028 0.00018 3.06682 D41 -0.10878 0.00000 -0.00003 0.00071 0.00068 -0.10809 D42 3.03132 0.00000 -0.00004 0.00083 0.00079 3.03211 D43 3.03088 0.00000 -0.00005 0.00069 0.00064 3.03152 D44 -0.11221 0.00000 -0.00006 0.00080 0.00074 -0.11147 D45 3.13361 0.00001 -0.00001 0.00046 0.00045 3.13406 D46 -0.01823 -0.00001 -0.00003 -0.00013 -0.00016 -0.01840 D47 -0.00650 0.00001 0.00000 0.00034 0.00035 -0.00615 D48 3.12484 -0.00001 -0.00002 -0.00024 -0.00027 3.12458 D49 -3.13263 0.00000 0.00001 -0.00021 -0.00020 -3.13283 D50 0.00496 0.00000 0.00002 -0.00009 -0.00007 0.00488 D51 0.00755 0.00000 0.00000 -0.00010 -0.00010 0.00745 D52 -3.13805 0.00000 0.00000 0.00002 0.00003 -3.13802 D53 0.00152 -0.00001 -0.00001 -0.00034 -0.00034 0.00117 D54 3.13942 -0.00001 -0.00002 -0.00048 -0.00050 3.13893 D55 -3.12989 0.00001 0.00002 0.00024 0.00026 -3.12963 D56 0.00802 0.00000 0.00001 0.00010 0.00011 0.00813 D57 0.00265 0.00000 0.00000 0.00008 0.00009 0.00274 D58 3.14045 0.00000 0.00000 0.00002 0.00002 3.14047 D59 -3.13524 0.00001 0.00001 0.00023 0.00024 -3.13500 D60 0.00256 0.00000 0.00001 0.00016 0.00017 0.00273 D61 -0.00163 0.00000 0.00000 0.00016 0.00016 -0.00147 D62 3.13855 0.00000 -0.00001 -0.00013 -0.00014 3.13841 D63 -3.13943 0.00001 0.00001 0.00022 0.00023 -3.13920 D64 0.00075 0.00000 0.00000 -0.00006 -0.00006 0.00069 D65 -0.00358 0.00000 0.00000 -0.00015 -0.00015 -0.00373 D66 -3.14115 -0.00001 -0.00001 -0.00027 -0.00028 -3.14142 D67 3.13942 0.00000 0.00000 0.00014 0.00014 3.13956 D68 0.00186 0.00000 0.00000 0.00001 0.00001 0.00187 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007748 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-1.367446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752259 1.128010 -0.212146 2 6 0 0.861252 1.359588 1.157433 3 6 0 1.354887 0.371329 2.030130 4 6 0 1.745189 -0.862232 1.471202 5 6 0 1.637752 -1.093497 0.103719 6 6 0 1.139482 -0.101389 -0.746810 7 1 0 1.058182 -0.285915 -1.814486 8 1 0 1.947540 -2.052410 -0.303818 9 1 0 2.144486 -1.643762 2.111089 10 6 0 1.434784 0.670173 3.461462 11 6 0 1.773809 -0.173694 4.461105 12 6 0 1.707644 0.178590 5.870176 13 6 0 1.285373 -0.668341 6.834913 14 6 0 1.072778 -0.370829 8.252877 15 6 0 1.410637 0.861739 8.846957 16 6 0 1.177410 1.091748 10.198928 17 6 0 0.601804 0.099178 10.998540 18 6 0 0.264897 -1.129328 10.428920 19 6 0 0.500074 -1.359751 9.075063 20 1 0 0.234767 -2.319728 8.637750 21 1 0 -0.180345 -1.910656 11.039338 22 1 0 0.422255 0.282481 12.054362 23 1 0 1.449111 2.049913 10.634411 24 1 0 1.869024 1.643242 8.247916 25 1 0 1.074063 -1.698844 6.546469 26 1 0 1.860016 1.231041 6.109960 27 1 0 1.956420 -1.224672 4.236504 28 1 0 1.190354 1.699050 3.728718 29 1 0 0.556891 2.320037 1.567425 30 1 0 0.365884 1.908928 -0.861908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393289 0.000000 3 C 2.442033 1.407810 0.000000 4 C 2.789379 2.411696 1.409399 0.000000 5 C 2.412252 2.780447 2.436552 1.391056 0.000000 6 C 1.395431 2.416196 2.825111 2.421847 1.398553 7 H 2.158765 3.402758 3.911658 3.405858 2.160463 8 H 3.398849 3.867428 3.416586 2.146664 1.087000 9 H 3.875363 3.402390 2.165782 1.086132 2.142220 10 C 3.764419 2.472404 1.464379 2.530958 3.798179 11 C 4.957547 3.754726 2.526299 3.068293 4.455487 12 C 6.229670 4.931641 3.861029 4.520585 5.905515 13 C 7.291922 6.043687 4.916471 5.386874 6.753806 14 C 8.602666 7.306464 6.273194 6.832622 8.200623 15 C 9.086897 7.725183 6.834672 7.581936 8.962072 16 C 10.419814 9.050985 8.202424 8.961786 10.339267 17 C 11.258801 9.924884 9.004087 9.643744 11.008759 18 C 10.888773 9.618254 8.601147 9.083134 10.416131 19 C 9.617942 8.379387 7.304686 7.721175 9.047111 20 H 9.511853 8.359725 7.221988 7.467602 8.735084 21 H 11.691840 10.460950 9.419672 9.816114 11.115799 22 H 12.300042 10.958829 10.067916 10.726779 12.090848 23 H 10.907946 9.520254 8.766993 9.619388 10.991454 24 H 8.548992 7.167357 6.367336 7.226104 8.594834 25 H 7.333044 6.200081 4.976123 5.187356 6.495631 26 H 6.419250 5.053868 4.199914 5.090486 6.444208 27 H 5.174515 4.166350 2.788754 2.796941 4.147128 28 H 4.006048 2.614393 2.162202 3.458957 4.597727 29 H 2.150806 1.087747 2.156005 3.398256 3.868192 30 H 1.086880 2.150558 3.421435 3.876237 3.400682 6 7 8 9 10 6 C 0.000000 7 H 1.086550 0.000000 8 H 2.157703 2.488690 0.000000 9 H 3.399491 4.293477 2.457144 0.000000 10 C 4.288597 5.375087 4.674688 2.771549 0.000000 11 C 5.246902 6.317259 5.124866 2.796619 1.351420 12 C 6.647232 7.726033 6.569103 4.200301 2.473461 13 C 7.604291 8.660829 7.301752 4.899391 3.632370 14 C 9.003966 10.067731 8.764128 6.363212 4.916542 15 C 9.645802 10.728826 9.618587 7.224125 5.388955 16 C 11.010640 12.092737 10.990291 8.592519 6.755547 17 C 11.759360 12.826933 11.583765 9.187191 7.604435 18 C 11.256931 12.298034 10.902983 8.543056 7.290563 19 C 9.922778 10.956591 9.515164 7.161124 6.042085 20 H 9.685531 10.680059 9.108056 6.833832 6.097008 21 H 11.997028 13.015165 11.541888 9.229827 8.166610 22 H 12.826993 13.895050 12.668970 10.273517 8.661030 23 H 11.586895 12.672172 11.692832 9.315245 7.304456 24 H 9.191358 10.277696 9.316445 6.967131 4.903628 25 H 7.466463 8.479516 6.914796 4.563051 3.906358 26 H 7.022096 8.108079 7.205919 4.933192 2.740427 27 H 5.173256 6.188908 4.615166 2.174487 2.112636 28 H 4.824367 5.889368 5.559508 3.834251 1.090760 29 H 3.399764 4.298790 4.955174 4.304386 2.660850 30 H 2.157099 2.490787 4.301779 4.962232 4.622617 11 12 13 14 15 11 C 0.000000 12 C 1.453947 0.000000 13 C 2.473501 1.351415 0.000000 14 C 3.861067 2.526298 1.464354 0.000000 15 C 4.521030 3.068571 2.530842 1.409363 0.000000 16 C 5.905899 4.455682 3.798180 2.436636 1.391087 17 C 6.647263 5.246837 4.288606 2.825135 2.421780 18 C 6.229355 4.957249 3.764409 2.441958 2.789207 19 C 4.931302 3.754467 2.472452 1.407816 2.411675 20 H 4.941506 4.008794 2.661029 2.156061 3.398260 21 H 7.078764 5.886399 4.622647 3.421366 3.876072 22 H 7.726082 6.317212 5.375099 3.911685 3.405860 23 H 6.569593 5.125097 4.674602 3.416624 2.146678 24 H 4.201221 2.797301 2.771397 2.165760 1.086147 25 H 2.676652 2.093694 1.090773 2.162279 3.458628 26 H 2.167818 1.090122 2.112682 2.788875 2.798120 27 H 1.090113 2.167929 2.740717 4.200133 5.089918 28 H 2.093796 2.676795 3.906663 4.976569 5.190952 29 H 4.009111 4.942034 6.099797 7.225107 7.473092 30 H 5.886768 7.079219 8.168771 9.422117 9.820904 16 17 18 19 20 16 C 0.000000 17 C 1.398534 0.000000 18 C 2.412210 1.395421 0.000000 19 C 2.780594 2.416316 1.393317 0.000000 20 H 3.868336 3.399875 2.150872 1.087744 0.000000 21 H 3.400620 2.157047 1.086887 2.150544 2.471291 22 H 2.160511 1.086553 2.158709 3.402822 4.298823 23 H 1.086990 2.157750 3.398847 3.867563 4.955305 24 H 2.142177 3.399398 3.875196 3.402376 4.304405 25 H 4.597666 4.824608 4.006560 2.615002 2.337386 26 H 4.147892 5.173241 5.173892 4.165751 4.651787 27 H 6.443846 7.022299 6.419996 5.054784 4.851206 28 H 6.498661 7.467014 7.331365 6.198077 6.415787 29 H 8.740514 9.689178 9.513647 8.361143 8.462901 30 H 11.120631 12.000044 11.692904 10.461628 10.399145 21 22 23 24 25 21 H 0.000000 22 H 2.490632 0.000000 23 H 4.301767 2.488877 0.000000 24 H 4.962070 4.293465 2.457044 0.000000 25 H 4.669505 5.889599 5.559236 3.833591 0.000000 26 H 6.191292 6.188928 4.616280 2.177348 3.064716 27 H 7.163441 8.108271 7.205100 4.931935 2.517803 28 H 8.267645 8.480153 6.919440 4.570214 4.415759 29 H 10.399972 10.683895 9.114782 6.841689 6.419483 30 H 12.511085 13.018392 11.548099 9.236823 8.270525 26 27 28 29 30 26 H 0.000000 27 H 3.090252 0.000000 28 H 2.517498 3.064776 0.000000 29 H 4.849606 4.652701 2.336255 0.000000 30 H 7.162325 6.192177 4.668794 2.471265 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3660315 0.1459610 0.1405037 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4580413141 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000046 -0.000098 -0.000079 Rot= 1.000000 0.000002 0.000011 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111280456 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000081 0.000000316 0.000001526 2 6 0.000004290 0.000003670 0.000001037 3 6 0.000000112 0.000003482 -0.000001011 4 6 -0.000005561 -0.000007574 -0.000008070 5 6 0.000000652 -0.000000258 0.000001027 6 6 -0.000001733 -0.000001245 0.000002012 7 1 -0.000000788 0.000000215 0.000000037 8 1 -0.000001892 -0.000000551 -0.000000818 9 1 -0.000002480 0.000001085 0.000000845 10 6 0.007150054 0.002516245 -0.000292127 11 6 -0.007159845 -0.005082642 0.000929246 12 6 -0.007090316 0.005029709 -0.001581943 13 6 0.007106920 -0.002464838 0.000946791 14 6 0.000000502 -0.000000642 -0.000003321 15 6 0.000009527 -0.000002700 0.000002005 16 6 -0.000000097 -0.000001212 -0.000003742 17 6 0.000001064 0.000002395 0.000002155 18 6 0.000001390 -0.000003268 -0.000000410 19 6 -0.000004185 0.000002195 0.000002808 20 1 -0.000002938 0.000000768 -0.000000557 21 1 -0.000002915 0.000001670 -0.000000387 22 1 -0.000000188 0.000001417 -0.000000714 23 1 0.000001582 0.000000001 0.000000695 24 1 0.000000762 0.000001122 -0.000000959 25 1 -0.000001871 0.000000076 0.000001754 26 1 -0.000001257 -0.000001543 -0.000003022 27 1 -0.000005830 -0.000001852 0.000004503 28 1 0.000000250 0.000001849 0.000000204 29 1 0.000002083 0.000000754 0.000000784 30 1 0.000002792 0.000001357 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.007159845 RMS 0.001735428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007960423 RMS 0.000934407 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-07 DEPred=-1.37D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 4.94D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.00219 0.01405 0.01789 0.01884 Eigenvalues --- 0.02013 0.02042 0.02056 0.02070 0.02106 Eigenvalues --- 0.02130 0.02141 0.02155 0.02176 0.02192 Eigenvalues --- 0.02279 0.02340 0.02374 0.02432 0.02489 Eigenvalues --- 0.02583 0.02686 0.02703 0.02764 0.02834 Eigenvalues --- 0.02899 0.12012 0.12328 0.12764 0.13466 Eigenvalues --- 0.13971 0.14773 0.15056 0.15516 0.15733 Eigenvalues --- 0.15897 0.15956 0.15963 0.16008 0.16059 Eigenvalues --- 0.16385 0.17344 0.20383 0.21085 0.21663 Eigenvalues --- 0.21878 0.21964 0.22297 0.22603 0.23374 Eigenvalues --- 0.24659 0.25738 0.33373 0.34060 0.34593 Eigenvalues --- 0.34856 0.35000 0.35051 0.35077 0.35136 Eigenvalues --- 0.35151 0.35177 0.35189 0.35205 0.35229 Eigenvalues --- 0.35270 0.35388 0.35495 0.36707 0.38062 Eigenvalues --- 0.39271 0.41660 0.42046 0.42370 0.42515 Eigenvalues --- 0.44666 0.45444 0.45772 0.46922 0.47215 Eigenvalues --- 0.47912 0.56715 0.598531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.05838532D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87645 0.12355 Iteration 1 RMS(Cart)= 0.00038626 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00000 0.00000 0.00000 0.00000 2.63293 R2 2.63698 0.00000 0.00000 0.00000 0.00000 2.63698 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66038 0.00000 0.00000 0.00000 0.00000 2.66038 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66338 0.00001 0.00000 0.00001 0.00001 2.66339 R7 2.76727 0.00000 0.00000 0.00000 0.00000 2.76728 R8 2.62871 0.00000 0.00000 -0.00001 -0.00001 2.62871 R9 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R10 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55381 0.00000 0.00001 -0.00001 0.00000 2.55381 R14 2.06124 0.00000 0.00000 0.00001 0.00001 2.06125 R15 2.74756 0.00000 -0.00002 0.00002 0.00000 2.74756 R16 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.55380 0.00000 0.00001 -0.00001 0.00000 2.55380 R18 2.06003 0.00000 0.00000 -0.00001 0.00000 2.06003 R19 2.76723 0.00000 -0.00001 0.00000 -0.00001 2.76722 R20 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R21 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R22 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R23 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R24 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R25 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63696 0.00000 0.00000 0.00000 0.00001 2.63697 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63299 0.00000 0.00000 0.00000 0.00000 2.63298 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09596 0.00000 0.00000 0.00000 0.00000 2.09597 A2 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A3 2.09739 0.00000 0.00000 -0.00001 0.00000 2.09739 A4 2.11777 0.00000 0.00000 -0.00001 0.00000 2.11776 A5 2.08906 0.00000 0.00000 0.00001 0.00000 2.08907 A6 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A7 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 A8 2.07348 0.00000 -0.00001 -0.00001 -0.00002 2.07346 A9 2.15451 0.00000 0.00002 0.00001 0.00002 2.15454 A10 2.11061 0.00000 0.00000 0.00000 0.00001 2.11061 A11 2.09203 0.00000 0.00002 -0.00003 -0.00001 2.09202 A12 2.08051 0.00000 -0.00002 0.00002 0.00000 2.08051 A13 2.10299 0.00000 0.00000 -0.00001 -0.00001 2.10298 A14 2.08658 0.00000 0.00000 0.00001 0.00001 2.08658 A15 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A16 2.08384 0.00000 0.00000 0.00001 0.00000 2.08384 A17 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A18 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A19 2.22593 0.00001 0.00000 0.00004 0.00005 2.22597 A20 2.00398 0.00000 0.00000 -0.00002 -0.00003 2.00395 A21 2.05328 0.00000 0.00000 -0.00002 -0.00002 2.05326 A22 2.15814 0.00018 0.00000 0.00000 0.00000 2.15815 A23 2.08476 0.00059 0.00003 0.00000 0.00003 2.08479 A24 2.02739 -0.00018 -0.00005 0.00000 -0.00005 2.02734 A25 2.15821 0.00017 -0.00001 0.00001 0.00000 2.15821 A26 2.02721 -0.00018 -0.00003 0.00001 -0.00002 2.02719 A27 2.08483 0.00059 0.00003 -0.00002 0.00001 2.08484 A28 2.22597 0.00000 0.00000 -0.00002 -0.00002 2.22594 A29 2.05311 0.00000 -0.00001 0.00003 0.00002 2.05313 A30 2.00411 0.00000 0.00001 0.00000 0.00000 2.00411 A31 2.15442 0.00000 -0.00001 0.00000 -0.00001 2.15441 A32 2.07357 0.00000 0.00001 0.00000 0.00001 2.07358 A33 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 A34 2.11073 0.00000 0.00000 -0.00001 -0.00001 2.11073 A35 2.09203 0.00000 0.00000 0.00001 0.00001 2.09203 A36 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A37 2.10288 0.00000 0.00000 0.00001 0.00001 2.10288 A38 2.08657 0.00000 0.00000 0.00001 0.00000 2.08657 A39 2.09373 0.00000 0.00001 -0.00002 -0.00001 2.09372 A40 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A41 2.09886 0.00000 0.00000 -0.00001 0.00000 2.09886 A42 2.10051 0.00000 -0.00001 0.00001 0.00000 2.10051 A43 2.09611 0.00000 0.00000 -0.00001 0.00000 2.09611 A44 2.09732 0.00000 0.00000 0.00001 0.00000 2.09732 A45 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A46 2.11761 0.00000 0.00000 0.00001 0.00000 2.11762 A47 2.07644 0.00000 0.00000 -0.00001 0.00000 2.07643 A48 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 D1 -0.00339 0.00000 0.00000 -0.00002 -0.00002 -0.00341 D2 -3.14086 0.00000 0.00001 0.00000 0.00000 -3.14086 D3 3.13963 0.00000 0.00001 -0.00001 0.00000 3.13963 D4 0.00216 0.00000 0.00002 0.00001 0.00003 0.00218 D5 -0.00150 0.00000 0.00000 0.00002 0.00001 -0.00149 D6 -3.13946 0.00000 0.00002 0.00000 0.00001 -3.13944 D7 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D8 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D9 0.00699 0.00000 -0.00001 -0.00001 -0.00002 0.00697 D10 -3.13234 0.00000 -0.00001 0.00001 0.00001 -3.13233 D11 -3.13869 0.00000 -0.00002 -0.00002 -0.00004 -3.13873 D12 0.00517 0.00000 -0.00001 0.00000 -0.00002 0.00515 D13 -0.00589 0.00000 0.00003 0.00004 0.00007 -0.00583 D14 3.12602 0.00000 0.00000 0.00006 0.00006 3.12608 D15 3.13332 0.00000 0.00003 0.00002 0.00004 3.13336 D16 -0.01795 0.00000 0.00000 0.00003 0.00003 -0.01792 D17 3.04027 0.00000 0.00020 0.00038 0.00058 3.04085 D18 -0.10373 0.00000 0.00022 0.00033 0.00055 -0.10319 D19 -0.09892 0.00000 0.00020 0.00040 0.00060 -0.09832 D20 3.04026 0.00000 0.00022 0.00036 0.00057 3.04083 D21 0.00122 0.00000 -0.00003 -0.00004 -0.00008 0.00114 D22 3.13911 0.00000 -0.00002 -0.00002 -0.00004 3.13907 D23 -3.13076 0.00000 -0.00001 -0.00006 -0.00007 -3.13082 D24 0.00714 0.00000 0.00001 -0.00004 -0.00003 0.00711 D25 0.00257 0.00000 0.00002 0.00002 0.00004 0.00261 D26 3.14053 0.00000 0.00000 0.00003 0.00003 3.14056 D27 -3.13531 0.00000 0.00001 -0.00001 0.00000 -3.13531 D28 0.00265 0.00000 -0.00001 0.00001 0.00000 0.00265 D29 -3.03893 -0.00199 0.00014 -0.00004 0.00011 -3.03883 D30 -0.07595 0.00199 0.00000 -0.00003 -0.00003 -0.07598 D31 0.10513 -0.00199 0.00013 0.00001 0.00014 0.10527 D32 3.06811 0.00199 -0.00001 0.00002 0.00000 3.06811 D33 2.45044 0.00796 0.00000 0.00000 0.00000 2.45044 D34 -0.51763 0.00403 0.00010 0.00000 0.00009 -0.51754 D35 -0.51792 0.00403 0.00013 -0.00001 0.00012 -0.51779 D36 2.79719 0.00010 0.00023 -0.00001 0.00022 2.79741 D37 -3.03947 -0.00199 0.00009 -0.00006 0.00004 -3.03944 D38 0.10415 -0.00199 0.00009 -0.00003 0.00005 0.10421 D39 -0.07681 0.00199 -0.00002 -0.00004 -0.00006 -0.07687 D40 3.06682 0.00199 -0.00002 -0.00002 -0.00005 3.06677 D41 -0.10809 0.00000 -0.00008 0.00000 -0.00008 -0.10817 D42 3.03211 0.00000 -0.00010 -0.00002 -0.00012 3.03199 D43 3.03152 0.00000 -0.00008 -0.00002 -0.00010 3.03142 D44 -0.11147 0.00000 -0.00009 -0.00004 -0.00013 -0.11160 D45 3.13406 0.00000 -0.00006 -0.00006 -0.00012 3.13394 D46 -0.01840 0.00000 0.00002 -0.00002 0.00000 -0.01839 D47 -0.00615 0.00000 -0.00004 -0.00004 -0.00008 -0.00623 D48 3.12458 0.00000 0.00003 0.00001 0.00004 3.12462 D49 -3.13283 0.00000 0.00002 0.00003 0.00005 -3.13278 D50 0.00488 0.00000 0.00001 0.00004 0.00004 0.00493 D51 0.00745 0.00000 0.00001 0.00000 0.00002 0.00746 D52 -3.13802 0.00000 0.00000 0.00001 0.00001 -3.13801 D53 0.00117 0.00000 0.00004 0.00004 0.00009 0.00126 D54 3.13893 0.00000 0.00006 0.00003 0.00010 3.13902 D55 -3.12963 0.00000 -0.00003 0.00000 -0.00004 -3.12966 D56 0.00813 0.00000 -0.00001 -0.00001 -0.00003 0.00810 D57 0.00274 0.00000 -0.00001 -0.00001 -0.00002 0.00272 D58 3.14047 0.00000 0.00000 0.00001 0.00001 3.14048 D59 -3.13500 0.00000 -0.00003 0.00000 -0.00003 -3.13503 D60 0.00273 0.00000 -0.00002 0.00002 0.00000 0.00273 D61 -0.00147 0.00000 -0.00002 -0.00003 -0.00005 -0.00152 D62 3.13841 0.00000 0.00002 0.00000 0.00002 3.13843 D63 -3.13920 0.00000 -0.00003 -0.00005 -0.00008 -3.13927 D64 0.00069 0.00000 0.00001 -0.00002 -0.00001 0.00068 D65 -0.00373 0.00000 0.00002 0.00003 0.00005 -0.00368 D66 -3.14142 0.00000 0.00003 0.00002 0.00006 -3.14137 D67 3.13956 0.00000 -0.00002 0.00000 -0.00002 3.13954 D68 0.00187 0.00000 0.00000 -0.00001 -0.00001 0.00186 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.258864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4094 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4644 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3514 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0901 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3514 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0901 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4644 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4094 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4078 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0899 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7382 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1718 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.339 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6944 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9662 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7537 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8018 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4444 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9288 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8646 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2043 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4924 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5522 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9551 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.395 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.355 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2498 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5361 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8194 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6443 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6525 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.448 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.161 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6564 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1507 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.452 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.5385 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6344 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.827 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4391 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8068 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7541 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9361 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8644 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1966 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.486 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5517 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9619 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3936 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2557 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3503 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0985 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1673 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7341 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3303 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.971 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6984 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.194 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9582 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8877 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1235 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0859 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8776 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.832 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0403 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4005 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4698 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8336 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2961 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3376 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.1078 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.5262 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.0284 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 174.1946 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -5.9434 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -5.6678 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 174.1941 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0699 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.858 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.3791 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4089 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1472 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9391 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.64 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1519 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -174.1181 -DE/DX = -0.002 ! ! D30 D(3,10,11,27) -4.3518 -DE/DX = 0.002 ! ! D31 D(28,10,11,12) 6.0234 -DE/DX = -0.002 ! ! D32 D(28,10,11,27) 175.7896 -DE/DX = 0.002 ! ! D33 D(10,11,12,13) 140.4 -DE/DX = 0.008 ! ! D34 D(10,11,12,26) -29.6583 -DE/DX = 0.004 ! ! D35 D(27,11,12,13) -29.6745 -DE/DX = 0.004 ! ! D36 D(27,11,12,26) 160.2672 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -174.1489 -DE/DX = -0.002 ! ! D38 D(11,12,13,25) 5.9676 -DE/DX = -0.002 ! ! D39 D(26,12,13,14) -4.4007 -DE/DX = 0.002 ! ! D40 D(26,12,13,25) 175.7158 -DE/DX = 0.002 ! ! D41 D(12,13,14,15) -6.1932 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 173.7269 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 173.693 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.3868 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5686 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.054 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3524 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.0251 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4981 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2799 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4267 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7954 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0671 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8473 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3145 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4657 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1567 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9354 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6225 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1562 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0842 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8179 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8627 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0394 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.214 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9903 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8835 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01856997 RMS(Int)= 0.00368904 Iteration 2 RMS(Cart)= 0.00016594 RMS(Int)= 0.00368848 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00368848 Iteration 1 RMS(Cart)= 0.00938361 RMS(Int)= 0.00186983 Iteration 2 RMS(Cart)= 0.00475075 RMS(Int)= 0.00209065 Iteration 3 RMS(Cart)= 0.00240790 RMS(Int)= 0.00234138 Iteration 4 RMS(Cart)= 0.00122113 RMS(Int)= 0.00249350 Iteration 5 RMS(Cart)= 0.00061946 RMS(Int)= 0.00257583 Iteration 6 RMS(Cart)= 0.00031429 RMS(Int)= 0.00261879 Iteration 7 RMS(Cart)= 0.00015947 RMS(Int)= 0.00264088 Iteration 8 RMS(Cart)= 0.00008092 RMS(Int)= 0.00265216 Iteration 9 RMS(Cart)= 0.00004106 RMS(Int)= 0.00265790 Iteration 10 RMS(Cart)= 0.00002084 RMS(Int)= 0.00266082 Iteration 11 RMS(Cart)= 0.00001057 RMS(Int)= 0.00266230 Iteration 12 RMS(Cart)= 0.00000536 RMS(Int)= 0.00266305 Iteration 13 RMS(Cart)= 0.00000272 RMS(Int)= 0.00266343 Iteration 14 RMS(Cart)= 0.00000138 RMS(Int)= 0.00266363 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.00266373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799179 1.140231 -0.232416 2 6 0 0.887940 1.370710 1.138820 3 6 0 1.346673 0.373776 2.020709 4 6 0 1.723135 -0.867522 1.469431 5 6 0 1.635953 -1.097696 0.100315 6 6 0 1.172251 -0.096808 -0.759491 7 1 0 1.106656 -0.280539 -1.828393 8 1 0 1.934528 -2.062710 -0.301167 9 1 0 2.095683 -1.656134 2.116769 10 6 0 1.406514 0.672138 3.453134 11 6 0 1.711766 -0.177140 4.459108 12 6 0 1.645518 0.181627 5.866541 13 6 0 1.256828 -0.670651 6.840691 14 6 0 1.063990 -0.373445 8.261549 15 6 0 1.388910 0.866920 8.846572 16 6 0 1.175421 1.096119 10.201949 17 6 0 0.633142 0.094941 11.014097 18 6 0 0.309606 -1.141308 10.453519 19 6 0 0.524944 -1.370863 9.096207 20 1 0 0.270179 -2.336888 8.665980 21 1 0 -0.109760 -1.929311 11.073660 22 1 0 0.468928 0.277670 12.072521 23 1 0 1.436507 2.060473 10.630222 24 1 0 1.821569 1.655398 8.237561 25 1 0 1.060132 -1.705781 6.558520 26 1 0 1.797431 1.235541 6.100105 27 1 0 1.893986 -1.229495 4.240725 28 1 0 1.176629 1.705630 3.715496 29 1 0 0.594773 2.337157 1.542852 30 1 0 0.439668 1.927960 -0.889387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393301 0.000000 3 C 2.442085 1.407850 0.000000 4 C 2.789453 2.411749 1.409415 0.000000 5 C 2.412305 2.780475 2.436560 1.391063 0.000000 6 C 1.395441 2.416200 2.825134 2.421893 1.398593 7 H 2.158766 3.402765 3.911691 3.405912 2.160514 8 H 3.398908 3.867464 3.416598 2.146666 1.087008 9 H 3.875468 3.402471 2.165820 1.086162 2.142263 10 C 3.764472 2.472442 1.464391 2.530984 3.798203 11 C 4.957689 3.754842 2.526379 3.068375 4.455586 12 C 6.231572 4.933476 3.862208 4.521207 5.906447 13 C 7.315571 6.067501 4.932659 5.395057 6.764523 14 C 8.631847 7.335281 6.291767 6.841890 8.213247 15 C 9.102226 7.740428 6.843784 7.585658 8.967595 16 C 10.441240 9.071844 8.214852 8.967316 10.347363 17 C 11.296206 9.960603 9.025957 9.654795 11.024457 18 C 10.937748 9.664799 8.630369 9.098729 10.437908 19 C 9.664575 8.424251 7.333599 7.736713 9.068354 20 H 9.568263 8.413444 7.257146 7.487352 8.761937 21 H 11.750558 10.516016 9.454169 9.835045 11.142414 22 H 12.339553 10.996187 10.090520 10.738250 12.107324 23 H 10.920163 9.532231 8.773639 9.621612 10.995124 24 H 8.546999 7.165531 6.365322 7.223739 8.592366 25 H 7.367815 6.234388 4.999839 5.200104 6.512276 26 H 6.411428 5.045770 4.193720 5.086407 6.439530 27 H 5.179112 4.170732 2.792579 2.800051 4.150536 28 H 4.006015 2.614340 2.162187 3.458987 4.597733 29 H 2.150812 1.087754 2.156054 3.398317 3.868227 30 H 1.086912 2.150605 3.421521 3.876342 3.400765 6 7 8 9 10 6 C 0.000000 7 H 1.086560 0.000000 8 H 2.157753 2.488760 0.000000 9 H 3.399573 4.293570 2.457171 0.000000 10 C 4.288632 5.375131 4.674715 2.771583 0.000000 11 C 5.247028 6.317399 5.124960 2.796671 1.351457 12 C 6.648744 7.727612 6.569718 4.200095 2.474319 13 C 7.622284 8.679157 7.307752 4.897989 3.647058 14 C 9.025930 10.090461 8.771063 6.361447 4.932689 15 C 9.656716 10.740169 9.620892 7.221882 5.396983 16 C 11.026162 12.109049 10.994084 8.590222 6.766068 17 C 11.787484 12.856701 11.592422 9.185191 7.622298 18 C 11.294544 12.337812 10.915705 8.541459 7.314177 19 C 9.958765 10.994276 9.527655 7.159690 6.065913 20 H 9.729912 10.726609 9.124415 6.832866 6.125297 21 H 12.042635 13.063732 11.557836 9.228461 8.193841 22 H 12.856727 13.926727 12.678072 10.271462 8.679200 23 H 11.595226 12.680940 11.693756 9.312710 7.310197 24 H 9.189058 10.275329 9.313805 6.964588 4.902022 25 H 7.493640 8.507279 6.924396 4.561138 3.926564 26 H 7.015701 8.101651 7.202328 4.931298 2.734354 27 H 5.177455 6.193110 4.617864 2.175751 2.115216 28 H 4.824346 5.889353 5.559530 3.834325 1.090774 29 H 3.399772 4.298796 4.955217 4.304472 2.660900 30 H 2.157137 2.490798 4.301867 4.962368 4.622702 11 12 13 14 15 11 C 0.000000 12 C 1.453949 0.000000 13 C 2.474360 1.351453 0.000000 14 C 3.862215 2.526330 1.464362 0.000000 15 C 4.521519 3.068560 2.530836 1.409373 0.000000 16 C 5.906698 4.455677 3.798178 2.436634 1.391099 17 C 6.648709 5.246880 4.288640 2.825161 2.421838 18 C 6.231263 4.957337 3.764475 2.442016 2.789293 19 C 4.933174 3.754551 2.472510 1.407859 2.411727 20 H 4.943729 4.008907 2.661109 2.156109 3.398317 21 H 7.080985 5.886522 4.622749 3.421458 3.876189 22 H 7.727584 6.317260 5.375141 3.911720 3.405925 23 H 6.570033 5.125077 4.674598 3.416627 2.146682 24 H 4.200828 2.797273 2.771404 2.165804 1.086180 25 H 2.677480 2.093758 1.090782 2.162278 3.458623 26 H 2.166997 1.090121 2.115251 2.792600 2.801045 27 H 1.090114 2.167090 2.734612 4.193893 5.085655 28 H 2.093837 2.677580 3.926829 5.000184 5.203503 29 H 4.009228 4.944154 6.127995 7.260056 7.492435 30 H 5.886941 7.081406 8.196014 9.456526 9.839501 16 17 18 19 20 16 C 0.000000 17 C 1.398574 0.000000 18 C 2.412261 1.395433 0.000000 19 C 2.780608 2.416317 1.393327 0.000000 20 H 3.868359 3.399880 2.150875 1.087752 0.000000 21 H 3.400705 2.157092 1.086918 2.150589 2.471314 22 H 2.160562 1.086562 2.158715 3.402828 4.298830 23 H 1.086998 2.157794 3.398902 3.867585 4.955336 24 H 2.142224 3.399491 3.875315 3.402465 4.304498 25 H 4.597664 4.824634 4.006612 2.615044 2.337458 26 H 4.151080 5.177244 5.178345 4.170035 4.656014 27 H 6.439022 7.015869 6.412242 5.046778 4.842102 28 H 6.515028 7.493949 7.365986 6.232300 6.455300 29 H 8.766829 9.733113 9.569798 8.414717 8.525902 30 H 11.146795 12.045345 11.751547 10.516730 10.465309 21 22 23 24 25 21 H 0.000000 22 H 2.490657 0.000000 23 H 4.301855 2.488940 0.000000 24 H 4.962220 4.293564 2.457068 0.000000 25 H 4.669593 5.889636 5.559235 3.833601 0.000000 26 H 6.195960 6.192915 4.618738 2.178436 3.066779 27 H 7.154980 8.101812 7.201309 4.929762 2.508851 28 H 8.307236 8.507631 6.928700 4.568101 4.442306 29 H 10.465917 10.729923 9.130464 6.840245 6.459012 30 H 12.581530 13.066575 11.563419 9.234995 8.310257 26 27 28 29 30 26 H 0.000000 27 H 3.089178 0.000000 28 H 2.508533 3.066827 0.000000 29 H 4.840299 4.656982 2.336186 0.000000 30 H 7.153738 6.196985 4.668778 2.471292 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4041726 0.1454374 0.1397161 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0374676347 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003332 0.002343 -0.000138 Rot= 1.000000 -0.000121 -0.000002 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.112233700 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013717 0.000024442 0.000019106 2 6 0.000014880 -0.000005626 -0.000033634 3 6 -0.000081389 0.000057464 0.000115214 4 6 0.000016537 -0.000031084 -0.000021614 5 6 -0.000003692 0.000022673 0.000000098 6 6 0.000016391 -0.000025821 0.000010658 7 1 -0.000001625 -0.000003363 0.000008299 8 1 -0.000006283 0.000004732 -0.000000872 9 1 -0.000034348 0.000009749 -0.000005961 10 6 0.006578237 0.002087951 -0.000392623 11 6 -0.005715261 -0.004168464 0.001798184 12 6 -0.005561474 0.004117888 -0.002315636 13 6 0.006532044 -0.002033413 0.000994618 14 6 -0.000060412 -0.000053068 -0.000122770 15 6 0.000022247 0.000032464 0.000017053 16 6 0.000004260 -0.000020874 -0.000006563 17 6 0.000007683 0.000020508 -0.000005255 18 6 0.000008069 -0.000022770 -0.000013732 19 6 0.000007034 0.000004982 0.000042745 20 1 -0.000008267 0.000006523 -0.000004633 21 1 0.000005543 0.000018179 -0.000012582 22 1 0.000001184 0.000005010 -0.000008208 23 1 -0.000000812 -0.000005685 0.000002215 24 1 -0.000033636 -0.000012566 0.000004252 25 1 -0.000119500 0.000072231 -0.000060457 26 1 -0.000749476 0.000007447 0.000099040 27 1 -0.000740123 -0.000017766 -0.000169218 28 1 -0.000119902 -0.000071576 0.000049119 29 1 -0.000000226 -0.000005147 0.000000717 30 1 0.000008601 -0.000015019 0.000012440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006578237 RMS 0.001503163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007003491 RMS 0.000830716 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.00219 0.01404 0.01789 0.01884 Eigenvalues --- 0.02012 0.02036 0.02056 0.02070 0.02106 Eigenvalues --- 0.02129 0.02141 0.02155 0.02176 0.02191 Eigenvalues --- 0.02278 0.02340 0.02374 0.02432 0.02489 Eigenvalues --- 0.02583 0.02684 0.02702 0.02764 0.02833 Eigenvalues --- 0.02894 0.12020 0.12337 0.12769 0.13469 Eigenvalues --- 0.13975 0.14773 0.15070 0.15517 0.15733 Eigenvalues --- 0.15897 0.15956 0.15964 0.16008 0.16060 Eigenvalues --- 0.16384 0.17343 0.20382 0.21085 0.21663 Eigenvalues --- 0.21878 0.21964 0.22297 0.22603 0.23374 Eigenvalues --- 0.24659 0.25738 0.33373 0.34061 0.34594 Eigenvalues --- 0.34856 0.35000 0.35051 0.35077 0.35136 Eigenvalues --- 0.35151 0.35177 0.35189 0.35205 0.35229 Eigenvalues --- 0.35270 0.35388 0.35495 0.36710 0.38062 Eigenvalues --- 0.39272 0.41660 0.42046 0.42370 0.42516 Eigenvalues --- 0.44666 0.45444 0.45772 0.46922 0.47215 Eigenvalues --- 0.47912 0.56715 0.598531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.17090064D-05 EMin= 1.44970319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01754199 RMS(Int)= 0.00007955 Iteration 2 RMS(Cart)= 0.00014061 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000119 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00003 0.00000 -0.00011 -0.00011 2.63285 R2 2.63700 0.00001 0.00000 0.00004 0.00004 2.63704 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05390 R4 2.66045 -0.00001 0.00000 0.00014 0.00014 2.66059 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66341 0.00001 0.00000 0.00013 0.00013 2.66354 R7 2.76730 -0.00011 0.00000 -0.00085 -0.00085 2.76644 R8 2.62873 -0.00003 0.00000 -0.00004 -0.00004 2.62869 R9 2.05255 -0.00002 0.00000 -0.00005 -0.00005 2.05250 R10 2.64296 -0.00004 0.00000 -0.00006 -0.00006 2.64290 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05330 -0.00001 0.00000 -0.00002 -0.00002 2.05328 R13 2.55388 0.00002 0.00000 0.00096 0.00096 2.55484 R14 2.06126 -0.00003 0.00000 -0.00012 -0.00012 2.06115 R15 2.74757 -0.00082 0.00000 -0.00416 -0.00416 2.74341 R16 2.06002 -0.00007 0.00000 -0.00015 -0.00015 2.05986 R17 2.55388 0.00002 0.00000 0.00093 0.00093 2.55481 R18 2.06003 -0.00008 0.00000 -0.00011 -0.00011 2.05992 R19 2.76724 -0.00010 0.00000 -0.00079 -0.00079 2.76645 R20 2.06128 -0.00003 0.00000 -0.00003 -0.00003 2.06125 R21 2.66333 0.00001 0.00000 0.00021 0.00021 2.66354 R22 2.66047 0.00000 0.00000 0.00011 0.00011 2.66058 R23 2.62880 -0.00002 0.00000 -0.00010 -0.00010 2.62870 R24 2.05258 -0.00003 0.00000 -0.00010 -0.00010 2.05248 R25 2.64292 -0.00003 0.00000 -0.00003 -0.00003 2.64290 R26 2.05413 0.00000 0.00000 -0.00003 -0.00003 2.05410 R27 2.63699 0.00000 0.00000 -0.00003 -0.00003 2.63696 R28 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05329 R29 2.63301 -0.00002 0.00000 -0.00007 -0.00007 2.63294 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05555 0.00000 0.00000 -0.00002 -0.00002 2.05553 A1 2.09594 0.00001 0.00000 0.00003 0.00003 2.09597 A2 2.08984 0.00000 0.00000 -0.00004 -0.00004 2.08980 A3 2.09740 0.00000 0.00000 0.00001 0.00001 2.09741 A4 2.11777 0.00000 0.00000 0.00013 0.00013 2.11790 A5 2.08904 0.00000 0.00000 -0.00003 -0.00003 2.08901 A6 2.07636 0.00000 0.00000 -0.00009 -0.00009 2.07627 A7 2.05520 -0.00001 0.00000 -0.00020 -0.00020 2.05499 A8 2.07347 0.00004 0.00000 0.00026 0.00026 2.07373 A9 2.15451 -0.00003 0.00000 -0.00005 -0.00005 2.15446 A10 2.11059 0.00001 0.00000 0.00004 0.00004 2.11062 A11 2.09203 -0.00001 0.00000 0.00023 0.00023 2.09226 A12 2.08053 0.00000 0.00000 -0.00026 -0.00026 2.08027 A13 2.10300 0.00000 0.00000 0.00011 0.00011 2.10311 A14 2.08656 0.00000 0.00000 -0.00007 -0.00007 2.08649 A15 2.09362 0.00000 0.00000 -0.00004 -0.00004 2.09358 A16 2.08385 0.00000 0.00000 -0.00010 -0.00010 2.08375 A17 2.10056 0.00000 0.00000 0.00007 0.00007 2.10063 A18 2.09877 -0.00001 0.00000 0.00004 0.00004 2.09880 A19 2.22598 0.00004 0.00000 0.00008 0.00008 2.22606 A20 2.00392 0.00003 0.00000 0.00032 0.00032 2.00424 A21 2.05328 -0.00007 0.00000 -0.00040 -0.00040 2.05288 A22 2.15939 -0.00008 0.00000 -0.00098 -0.00104 2.15835 A23 2.08896 0.00029 0.00000 -0.00256 -0.00262 2.08634 A24 2.02611 0.00017 0.00000 0.00092 0.00085 2.02696 A25 2.15946 -0.00007 0.00000 -0.00090 -0.00097 2.15849 A26 2.02596 0.00017 0.00000 0.00072 0.00065 2.02661 A27 2.08901 0.00028 0.00000 -0.00250 -0.00256 2.08645 A28 2.22595 0.00004 0.00000 0.00046 0.00046 2.22641 A29 2.05314 -0.00007 0.00000 -0.00072 -0.00072 2.05242 A30 2.00409 0.00003 0.00000 0.00026 0.00026 2.00435 A31 2.15439 -0.00003 0.00000 -0.00001 -0.00001 2.15437 A32 2.07359 0.00004 0.00000 0.00019 0.00019 2.07378 A33 2.05521 -0.00001 0.00000 -0.00018 -0.00018 2.05503 A34 2.11071 0.00000 0.00000 0.00014 0.00014 2.11085 A35 2.09204 -0.00001 0.00000 -0.00008 -0.00008 2.09196 A36 2.08039 0.00000 0.00000 -0.00007 -0.00007 2.08032 A37 2.10290 0.00000 0.00000 -0.00004 -0.00004 2.10285 A38 2.08655 0.00000 0.00000 -0.00002 -0.00002 2.08652 A39 2.09373 -0.00001 0.00000 0.00007 0.00007 2.09380 A40 2.08382 0.00000 0.00000 -0.00002 -0.00002 2.08380 A41 2.09887 -0.00001 0.00000 0.00003 0.00003 2.09890 A42 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A43 2.09609 0.00000 0.00000 0.00011 0.00011 2.09620 A44 2.09733 0.00000 0.00000 -0.00007 -0.00007 2.09726 A45 2.08977 0.00000 0.00000 -0.00004 -0.00004 2.08972 A46 2.11763 0.00000 0.00000 0.00000 0.00000 2.11763 A47 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A48 2.08911 0.00001 0.00000 0.00000 0.00000 2.08911 D1 -0.00341 0.00001 0.00000 0.00038 0.00038 -0.00302 D2 -3.14086 0.00000 0.00000 -0.00024 -0.00024 -3.14110 D3 3.13963 0.00000 0.00000 0.00018 0.00018 3.13981 D4 0.00218 0.00000 0.00000 -0.00045 -0.00045 0.00173 D5 -0.00149 0.00000 0.00000 0.00015 0.00015 -0.00134 D6 -3.13944 0.00000 0.00000 -0.00018 -0.00018 -3.13962 D7 3.13865 0.00000 0.00000 0.00036 0.00036 3.13901 D8 0.00069 0.00000 0.00000 0.00003 0.00003 0.00073 D9 0.00697 -0.00001 0.00000 -0.00052 -0.00052 0.00645 D10 -3.13233 -0.00002 0.00000 -0.00126 -0.00126 -3.13359 D11 -3.13873 0.00000 0.00000 0.00010 0.00010 -3.13863 D12 0.00515 -0.00001 0.00000 -0.00064 -0.00064 0.00451 D13 -0.00583 0.00000 0.00000 0.00014 0.00014 -0.00569 D14 3.12608 0.00001 0.00000 0.00072 0.00072 3.12680 D15 3.13336 0.00002 0.00000 0.00091 0.00091 3.13428 D16 -0.01792 0.00002 0.00000 0.00150 0.00150 -0.01642 D17 3.04085 0.00001 0.00000 0.00437 0.00437 3.04521 D18 -0.10319 0.00007 0.00000 0.00436 0.00436 -0.09883 D19 -0.09832 -0.00001 0.00000 0.00358 0.00358 -0.09474 D20 3.04083 0.00006 0.00000 0.00358 0.00358 3.04441 D21 0.00114 0.00000 0.00000 0.00039 0.00039 0.00153 D22 3.13907 0.00000 0.00000 0.00043 0.00043 3.13950 D23 -3.13082 -0.00001 0.00000 -0.00020 -0.00020 -3.13102 D24 0.00711 0.00000 0.00000 -0.00016 -0.00016 0.00695 D25 0.00261 0.00000 0.00000 -0.00053 -0.00053 0.00207 D26 3.14056 0.00000 0.00000 -0.00021 -0.00021 3.14036 D27 -3.13531 0.00000 0.00000 -0.00057 -0.00057 -3.13588 D28 0.00265 0.00000 0.00000 -0.00025 -0.00025 0.00240 D29 -3.05458 -0.00161 0.00000 0.01039 0.01038 -3.04421 D30 -0.06022 0.00161 0.00000 -0.01149 -0.01148 -0.07169 D31 0.08951 -0.00168 0.00000 0.01040 0.01038 0.09989 D32 3.08388 0.00155 0.00000 -0.01149 -0.01147 3.07240 D33 2.51327 0.00700 0.00000 0.00000 0.00000 2.51327 D34 -0.48568 0.00388 0.00000 0.02187 0.02187 -0.46381 D35 -0.48594 0.00387 0.00000 0.02143 0.02143 -0.46451 D36 2.79829 0.00075 0.00000 0.04329 0.04331 2.84159 D37 -3.05519 -0.00161 0.00000 0.01096 0.01094 -3.04424 D38 0.08845 -0.00168 0.00000 0.01071 0.01070 0.09915 D39 -0.06111 0.00161 0.00000 -0.01140 -0.01139 -0.07249 D40 3.08254 0.00155 0.00000 -0.01165 -0.01163 3.07090 D41 -0.10817 -0.00001 0.00000 0.00494 0.00494 -0.10323 D42 3.03199 0.00000 0.00000 0.00568 0.00568 3.03767 D43 3.03142 0.00006 0.00000 0.00518 0.00518 3.03660 D44 -0.11160 0.00007 0.00000 0.00592 0.00592 -0.10568 D45 3.13394 0.00001 0.00000 0.00171 0.00171 3.13565 D46 -0.01839 0.00002 0.00000 0.00124 0.00124 -0.01716 D47 -0.00623 0.00000 0.00000 0.00097 0.00097 -0.00526 D48 3.12462 0.00001 0.00000 0.00050 0.00050 3.12512 D49 -3.13278 -0.00001 0.00000 -0.00117 -0.00117 -3.13395 D50 0.00493 -0.00001 0.00000 -0.00095 -0.00095 0.00398 D51 0.00746 -0.00001 0.00000 -0.00047 -0.00047 0.00699 D52 -3.13801 0.00000 0.00000 -0.00025 -0.00025 -3.13826 D53 0.00126 0.00000 0.00000 -0.00073 -0.00073 0.00053 D54 3.13902 0.00000 0.00000 -0.00057 -0.00057 3.13845 D55 -3.12966 -0.00001 0.00000 -0.00027 -0.00027 -3.12993 D56 0.00810 -0.00001 0.00000 -0.00011 -0.00011 0.00800 D57 0.00272 0.00000 0.00000 -0.00004 -0.00004 0.00268 D58 3.14048 0.00000 0.00000 -0.00005 -0.00005 3.14043 D59 -3.13503 0.00000 0.00000 -0.00020 -0.00020 -3.13523 D60 0.00273 0.00000 0.00000 -0.00021 -0.00021 0.00252 D61 -0.00152 0.00000 0.00000 0.00054 0.00054 -0.00098 D62 3.13843 0.00000 0.00000 0.00002 0.00002 3.13846 D63 -3.13927 0.00000 0.00000 0.00055 0.00055 -3.13873 D64 0.00068 0.00000 0.00000 0.00003 0.00003 0.00071 D65 -0.00368 0.00000 0.00000 -0.00028 -0.00028 -0.00396 D66 -3.14137 0.00000 0.00000 -0.00050 -0.00050 3.14132 D67 3.13954 0.00000 0.00000 0.00023 0.00023 3.13977 D68 0.00186 0.00000 0.00000 0.00001 0.00001 0.00187 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.069411 0.001800 NO RMS Displacement 0.017553 0.001200 NO Predicted change in Energy=-3.121293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802823 1.144499 -0.226924 2 6 0 0.901383 1.375500 1.143495 3 6 0 1.352798 0.374283 2.024425 4 6 0 1.711032 -0.872275 1.472698 5 6 0 1.613615 -1.103090 0.104402 6 6 0 1.158023 -0.097652 -0.754376 7 1 0 1.084597 -0.281929 -1.822662 8 1 0 1.897798 -2.072345 -0.297280 9 1 0 2.076899 -1.664910 2.118889 10 6 0 1.425126 0.673845 3.455560 11 6 0 1.730355 -0.176939 4.460947 12 6 0 1.664607 0.181351 5.866250 13 6 0 1.275164 -0.671907 6.839928 14 6 0 1.069983 -0.373688 8.258411 15 6 0 1.376128 0.872096 8.842316 16 6 0 1.153440 1.101521 10.196121 17 6 0 0.619557 0.095488 11.007809 18 6 0 0.313763 -1.145733 10.448298 19 6 0 0.538852 -1.375746 9.092684 20 1 0 0.298308 -2.345853 8.663484 21 1 0 -0.098917 -1.937454 11.068133 22 1 0 0.448124 0.278343 12.065059 23 1 0 1.400584 2.069932 10.623472 24 1 0 1.801781 1.664596 8.233684 25 1 0 1.088040 -1.708845 6.557950 26 1 0 1.796049 1.238210 6.098640 27 1 0 1.891121 -1.232492 4.241550 28 1 0 1.205837 1.709432 3.718473 29 1 0 0.622342 2.346032 1.547735 30 1 0 0.449466 1.935729 -0.882969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.442187 1.407923 0.000000 4 C 2.789433 2.411721 1.409482 0.000000 5 C 2.412222 2.780360 2.436626 1.391043 0.000000 6 C 1.395461 2.416186 2.825313 2.421924 1.398560 7 H 2.158813 3.402753 3.911857 3.405925 2.160496 8 H 3.398824 3.867339 3.416625 2.146596 1.086997 9 H 3.875420 3.402546 2.165999 1.086136 2.142062 10 C 3.764235 2.472301 1.463939 2.530607 3.797800 11 C 4.958089 3.755363 2.526467 3.068142 4.455432 12 C 6.228732 4.930813 3.859284 4.518361 5.903498 13 C 7.311828 6.064728 4.928449 5.388625 6.757794 14 C 8.624220 7.328718 6.285064 6.834138 8.204598 15 C 9.091425 7.729854 6.836081 7.580651 8.961524 16 C 10.429029 9.060278 8.206414 8.961299 10.339965 17 C 11.285089 9.951007 9.017569 9.646047 11.014038 18 C 10.929076 9.658222 8.622742 9.087823 10.425335 19 C 9.657971 8.419643 7.327032 7.726039 9.056417 20 H 9.564332 8.412039 7.251772 7.474933 8.748279 21 H 11.742652 10.510695 9.446707 9.822571 11.127998 22 H 12.327566 10.985889 10.081765 10.729258 12.096448 23 H 10.906183 9.518477 8.764766 9.617153 10.989281 24 H 8.535239 7.152976 6.357782 7.221833 8.589570 25 H 7.365964 6.234127 4.996235 5.191123 6.503188 26 H 6.403752 5.037135 4.188325 5.085343 6.437846 27 H 5.177039 4.168830 2.790549 2.797987 4.148464 28 H 4.005962 2.614329 2.161948 3.458893 4.597617 29 H 2.150737 1.087752 2.156059 3.398290 3.868110 30 H 1.086877 2.150498 3.421558 3.876287 3.400672 6 7 8 9 10 6 C 0.000000 7 H 1.086547 0.000000 8 H 2.157688 2.488709 0.000000 9 H 3.399453 4.293381 2.456818 0.000000 10 C 4.288369 5.374858 4.674269 2.771510 0.000000 11 C 5.247232 6.317576 5.124581 2.796316 1.351962 12 C 6.645838 7.724663 6.566783 4.197783 2.472110 13 C 7.616885 8.673457 7.299907 4.890505 3.645199 14 C 9.017443 10.081501 8.761882 6.354122 4.928573 15 C 9.648030 10.731194 9.616346 7.220246 5.390626 16 C 11.015962 12.098340 10.988128 8.587642 6.759577 17 C 11.776087 12.844442 11.581815 9.178003 7.617079 18 C 11.283224 12.325453 10.901157 8.529785 7.310566 19 C 9.948944 10.983581 9.513328 7.147239 6.063289 20 H 9.720576 10.716217 9.106507 6.816069 6.124603 21 H 12.030648 13.050443 11.540264 9.213980 8.191023 22 H 12.844581 13.913584 12.667073 10.264280 8.673779 23 H 11.585019 12.670334 11.690531 9.313129 7.302645 24 H 9.181784 10.268077 9.314037 6.967927 4.894274 25 H 7.488053 8.501221 6.912454 4.548080 3.926278 26 H 7.011093 8.097161 7.202633 4.934105 2.727996 27 H 5.175381 6.191019 4.615883 2.174210 2.114013 28 H 4.824336 5.889346 5.559400 3.834528 1.090712 29 H 3.399743 4.298771 4.955090 4.304602 2.660915 30 H 2.157134 2.490868 4.301785 4.962287 4.622456 11 12 13 14 15 11 C 0.000000 12 C 1.451748 0.000000 13 C 2.472193 1.351948 0.000000 14 C 3.859473 2.526673 1.463943 0.000000 15 C 4.519109 3.068765 2.530553 1.409485 0.000000 16 C 5.904194 4.455983 3.797880 2.436786 1.391047 17 C 6.646013 5.247392 4.288350 2.825278 2.421751 18 C 6.228456 4.957932 3.764191 2.442033 2.789163 19 C 4.930497 3.755230 2.472338 1.407918 2.411744 20 H 4.941281 4.009744 2.661147 2.156154 3.398363 21 H 7.078174 5.887184 4.622492 3.421437 3.876028 22 H 7.724890 6.317790 5.374846 3.911831 3.405849 23 H 6.567640 5.125193 4.674250 3.416736 2.146608 24 H 4.198797 2.797065 2.771124 2.165812 1.086126 25 H 2.675205 2.093733 1.090764 2.162068 3.458696 26 H 2.165410 1.090061 2.114089 2.791057 2.799667 27 H 1.090033 2.165620 2.728594 4.188912 5.085426 28 H 2.093988 2.675528 3.926711 4.996887 5.194603 29 H 4.009973 4.941835 6.127106 7.254683 7.480080 30 H 5.887400 7.078585 8.192965 9.448983 9.827064 16 17 18 19 20 16 C 0.000000 17 C 1.398560 0.000000 18 C 2.412219 1.395418 0.000000 19 C 2.780673 2.416349 1.393291 0.000000 20 H 3.868412 3.399882 2.150833 1.087741 0.000000 21 H 3.400614 2.157011 1.086887 2.150503 2.471217 22 H 2.160561 1.086556 2.158695 3.402831 4.298786 23 H 1.086982 2.157811 3.398878 3.867634 4.955373 24 H 2.142093 3.399342 3.875134 3.402433 4.304516 25 H 4.597686 4.824556 4.006421 2.614850 2.337249 26 H 4.149817 5.175895 5.176860 4.168646 4.654800 27 H 6.438067 7.011609 6.404631 5.038120 4.830127 28 H 6.506322 7.488855 7.364666 6.232603 6.459263 29 H 8.753597 9.724091 9.565964 8.413374 8.529517 30 H 11.132732 12.033537 11.743570 10.511304 10.463726 21 22 23 24 25 21 H 0.000000 22 H 2.490557 0.000000 23 H 4.301787 2.489005 0.000000 24 H 4.962008 4.293428 2.456897 0.000000 25 H 4.669356 5.889539 5.559254 3.833746 0.000000 26 H 6.194482 6.191641 4.617603 2.177212 3.065513 27 H 7.145590 8.097664 7.202469 4.933379 2.497510 28 H 8.307808 8.502214 6.917145 4.554589 4.445348 29 H 10.464533 10.720066 9.113226 6.823294 6.462287 30 H 12.575020 13.053673 11.546463 9.220392 8.310112 26 27 28 29 30 26 H 0.000000 27 H 3.092279 0.000000 28 H 2.497117 3.065639 0.000000 29 H 4.828622 4.655349 2.336200 0.000000 30 H 7.144416 6.194892 4.668681 2.471145 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912365 0.1457382 0.1399265 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2588680101 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002280 0.000003 0.000080 Rot= 1.000000 -0.000002 0.000007 -0.000020 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.112263423 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009789 -0.000008162 0.000011244 2 6 0.000024183 0.000025728 0.000005369 3 6 0.000007263 0.000029414 -0.000008960 4 6 -0.000029419 -0.000050428 -0.000059962 5 6 0.000017532 0.000000097 0.000004533 6 6 -0.000009846 -0.000005849 0.000015414 7 1 -0.000000658 -0.000001192 0.000001644 8 1 0.000005040 -0.000000601 -0.000004558 9 1 -0.000005004 0.000017052 0.000010535 10 6 0.006820863 0.002076135 -0.000223039 11 6 -0.006825547 -0.004377394 0.000788228 12 6 -0.006787656 0.004378998 -0.001398840 13 6 0.006744550 -0.002088521 0.000833368 14 6 0.000018917 -0.000001747 -0.000009699 15 6 0.000061240 -0.000014474 0.000008290 16 6 -0.000019826 -0.000013012 -0.000024180 17 6 0.000005190 0.000024977 0.000016757 18 6 0.000023804 -0.000036197 -0.000007135 19 6 -0.000023825 0.000014899 0.000019789 20 1 -0.000003877 -0.000002291 -0.000003703 21 1 -0.000009619 0.000002581 -0.000002476 22 1 -0.000006570 0.000006748 -0.000006294 23 1 -0.000006406 0.000004637 0.000006681 24 1 -0.000009756 0.000011038 -0.000009129 25 1 -0.000006468 0.000002548 0.000011799 26 1 0.000020290 -0.000025115 0.000057492 27 1 0.000014831 0.000014089 -0.000043436 28 1 -0.000013737 0.000013389 0.000009564 29 1 -0.000002019 -0.000000384 0.000004267 30 1 0.000006321 0.000003036 -0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825547 RMS 0.001616009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007485170 RMS 0.000879148 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-05 DEPred=-3.12D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 9.9379D-01 1.9045D-01 Trust test= 9.52D-01 RLast= 6.35D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00218 0.01483 0.01792 0.01884 Eigenvalues --- 0.02012 0.02040 0.02056 0.02070 0.02106 Eigenvalues --- 0.02131 0.02141 0.02155 0.02177 0.02191 Eigenvalues --- 0.02283 0.02341 0.02375 0.02422 0.02499 Eigenvalues --- 0.02582 0.02682 0.02702 0.02758 0.02833 Eigenvalues --- 0.02898 0.12015 0.12312 0.12754 0.13454 Eigenvalues --- 0.13981 0.14779 0.15058 0.15519 0.15731 Eigenvalues --- 0.15898 0.15957 0.15962 0.16008 0.16058 Eigenvalues --- 0.16376 0.17344 0.20383 0.21081 0.21663 Eigenvalues --- 0.21883 0.21964 0.22297 0.22606 0.23374 Eigenvalues --- 0.24662 0.25750 0.33399 0.34061 0.34613 Eigenvalues --- 0.34856 0.35000 0.35051 0.35077 0.35134 Eigenvalues --- 0.35151 0.35176 0.35188 0.35205 0.35230 Eigenvalues --- 0.35270 0.35388 0.35494 0.36759 0.38086 Eigenvalues --- 0.39275 0.41661 0.42049 0.42370 0.42515 Eigenvalues --- 0.44666 0.45445 0.45775 0.46919 0.47215 Eigenvalues --- 0.47911 0.56715 0.598371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.35741894D-07 EMin= 1.44971148D-03 Quartic linear search produced a step of -0.04269. Iteration 1 RMS(Cart)= 0.00220349 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00000 0.00000 -0.00001 0.00000 2.63284 R2 2.63704 0.00001 0.00000 0.00000 0.00000 2.63704 R3 2.05390 0.00000 0.00000 0.00000 0.00001 2.05391 R4 2.66059 -0.00001 -0.00001 -0.00001 -0.00001 2.66058 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66354 0.00004 -0.00001 0.00010 0.00010 2.66363 R7 2.76644 0.00002 0.00004 0.00001 0.00004 2.76649 R8 2.62869 -0.00002 0.00000 -0.00007 -0.00007 2.62862 R9 2.05250 -0.00001 0.00000 -0.00002 -0.00002 2.05248 R10 2.64290 -0.00001 0.00000 0.00000 0.00000 2.64290 R11 2.05413 0.00000 0.00000 0.00001 0.00001 2.05414 R12 2.05328 0.00000 0.00000 -0.00001 -0.00001 2.05327 R13 2.55484 -0.00004 -0.00004 -0.00005 -0.00009 2.55475 R14 2.06115 0.00002 0.00001 0.00006 0.00006 2.06121 R15 2.74341 0.00007 0.00018 0.00001 0.00019 2.74359 R16 2.05986 0.00000 0.00001 -0.00003 -0.00002 2.05984 R17 2.55481 -0.00003 -0.00004 -0.00003 -0.00007 2.55474 R18 2.05992 -0.00001 0.00000 -0.00005 -0.00005 2.05987 R19 2.76645 -0.00002 0.00003 -0.00002 0.00001 2.76646 R20 2.06125 0.00000 0.00000 -0.00002 -0.00002 2.06123 R21 2.66354 0.00000 -0.00001 0.00000 -0.00001 2.66353 R22 2.66058 0.00001 0.00000 0.00003 0.00003 2.66061 R23 2.62870 -0.00001 0.00000 -0.00001 0.00000 2.62870 R24 2.05248 0.00001 0.00000 0.00001 0.00002 2.05250 R25 2.64290 0.00000 0.00000 -0.00002 -0.00002 2.64288 R26 2.05410 0.00001 0.00000 0.00002 0.00002 2.05411 R27 2.63696 0.00002 0.00000 0.00005 0.00005 2.63701 R28 2.05329 0.00000 0.00000 -0.00001 -0.00001 2.05328 R29 2.63294 -0.00001 0.00000 -0.00003 -0.00003 2.63291 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00001 0.00002 2.05555 A1 2.09597 0.00001 0.00000 0.00003 0.00002 2.09600 A2 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A3 2.09741 -0.00001 0.00000 -0.00003 -0.00003 2.09739 A4 2.11790 -0.00001 -0.00001 -0.00004 -0.00005 2.11786 A5 2.08901 0.00001 0.00000 0.00004 0.00004 2.08905 A6 2.07627 0.00000 0.00000 0.00000 0.00001 2.07627 A7 2.05499 0.00000 0.00001 -0.00001 0.00000 2.05499 A8 2.07373 -0.00003 -0.00001 -0.00016 -0.00017 2.07356 A9 2.15446 0.00002 0.00000 0.00017 0.00017 2.15463 A10 2.11062 0.00001 0.00000 0.00005 0.00005 2.11068 A11 2.09226 -0.00002 -0.00001 -0.00012 -0.00013 2.09213 A12 2.08027 0.00002 0.00001 0.00007 0.00008 2.08034 A13 2.10311 -0.00002 0.00000 -0.00007 -0.00007 2.10304 A14 2.08649 0.00001 0.00000 0.00006 0.00006 2.08655 A15 2.09358 0.00001 0.00000 0.00001 0.00001 2.09359 A16 2.08375 0.00001 0.00000 0.00004 0.00005 2.08380 A17 2.10063 0.00000 0.00000 -0.00001 -0.00001 2.10062 A18 2.09880 -0.00001 0.00000 -0.00004 -0.00004 2.09876 A19 2.22606 0.00006 0.00000 0.00044 0.00043 2.22650 A20 2.00424 -0.00002 -0.00001 -0.00021 -0.00022 2.00402 A21 2.05288 -0.00003 0.00002 -0.00023 -0.00021 2.05267 A22 2.15835 0.00015 0.00004 -0.00008 -0.00004 2.15831 A23 2.08634 0.00048 0.00011 -0.00031 -0.00020 2.08614 A24 2.02696 -0.00011 -0.00004 0.00042 0.00038 2.02735 A25 2.15849 0.00017 0.00004 0.00009 0.00014 2.15863 A26 2.02661 -0.00010 -0.00003 0.00051 0.00049 2.02709 A27 2.08645 0.00046 0.00011 -0.00055 -0.00044 2.08601 A28 2.22641 -0.00004 -0.00002 -0.00017 -0.00019 2.22622 A29 2.05242 0.00003 0.00003 0.00018 0.00021 2.05264 A30 2.00435 0.00001 -0.00001 -0.00002 -0.00003 2.00432 A31 2.15437 -0.00002 0.00000 -0.00002 -0.00002 2.15436 A32 2.07378 0.00002 -0.00001 0.00002 0.00002 2.07380 A33 2.05503 0.00001 0.00001 -0.00001 0.00000 2.05503 A34 2.11085 -0.00001 -0.00001 -0.00004 -0.00005 2.11080 A35 2.09196 0.00000 0.00000 0.00006 0.00006 2.09202 A36 2.08032 0.00001 0.00000 -0.00001 0.00000 2.08032 A37 2.10285 0.00001 0.00000 0.00006 0.00006 2.10291 A38 2.08652 0.00000 0.00000 0.00002 0.00002 2.08654 A39 2.09380 -0.00001 0.00000 -0.00008 -0.00008 2.09372 A40 2.08380 0.00000 0.00000 -0.00002 -0.00002 2.08378 A41 2.09890 0.00000 0.00000 -0.00001 -0.00001 2.09888 A42 2.10049 0.00001 0.00000 0.00003 0.00003 2.10052 A43 2.09620 -0.00001 0.00000 -0.00003 -0.00004 2.09616 A44 2.09726 0.00001 0.00000 0.00002 0.00002 2.09728 A45 2.08972 0.00000 0.00000 0.00001 0.00001 2.08974 A46 2.11763 0.00000 0.00000 0.00004 0.00004 2.11767 A47 2.07644 0.00000 0.00000 -0.00005 -0.00005 2.07640 A48 2.08911 0.00000 0.00000 0.00001 0.00001 2.08912 D1 -0.00302 -0.00001 -0.00002 -0.00024 -0.00026 -0.00328 D2 -3.14110 0.00000 0.00001 0.00000 0.00001 -3.14109 D3 3.13981 0.00000 -0.00001 -0.00005 -0.00006 3.13975 D4 0.00173 0.00001 0.00002 0.00019 0.00021 0.00194 D5 -0.00134 0.00000 -0.00001 0.00012 0.00011 -0.00123 D6 -3.13962 0.00000 0.00001 0.00011 0.00012 -3.13950 D7 3.13901 0.00000 -0.00002 -0.00007 -0.00009 3.13892 D8 0.00073 0.00000 0.00000 -0.00008 -0.00008 0.00065 D9 0.00645 0.00000 0.00002 -0.00005 -0.00003 0.00642 D10 -3.13359 0.00001 0.00005 0.00008 0.00014 -3.13345 D11 -3.13863 0.00000 0.00000 -0.00030 -0.00030 -3.13893 D12 0.00451 0.00000 0.00003 -0.00016 -0.00013 0.00438 D13 -0.00569 0.00001 -0.00001 0.00047 0.00047 -0.00522 D14 3.12680 0.00000 -0.00003 0.00041 0.00038 3.12718 D15 3.13428 0.00000 -0.00004 0.00033 0.00029 3.13457 D16 -0.01642 0.00000 -0.00006 0.00026 0.00020 -0.01622 D17 3.04521 0.00000 -0.00019 0.00386 0.00367 3.04888 D18 -0.09883 0.00001 -0.00019 0.00379 0.00360 -0.09523 D19 -0.09474 0.00000 -0.00015 0.00400 0.00385 -0.09089 D20 3.04441 0.00001 -0.00015 0.00393 0.00378 3.04819 D21 0.00153 -0.00001 -0.00002 -0.00060 -0.00062 0.00091 D22 3.13950 -0.00001 -0.00002 -0.00029 -0.00030 3.13920 D23 -3.13102 0.00000 0.00001 -0.00054 -0.00053 -3.13155 D24 0.00695 0.00000 0.00001 -0.00022 -0.00021 0.00674 D25 0.00207 0.00001 0.00002 0.00030 0.00032 0.00240 D26 3.14036 0.00000 0.00001 0.00031 0.00032 3.14067 D27 -3.13588 0.00001 0.00002 -0.00002 0.00000 -3.13588 D28 0.00240 0.00000 0.00001 -0.00001 0.00000 0.00240 D29 -3.04421 -0.00188 -0.00044 -0.00010 -0.00054 -3.04475 D30 -0.07169 0.00188 0.00049 0.00010 0.00059 -0.07111 D31 0.09989 -0.00189 -0.00044 -0.00003 -0.00047 0.09942 D32 3.07240 0.00188 0.00049 0.00017 0.00066 3.07306 D33 2.51327 0.00749 0.00000 0.00000 0.00000 2.51327 D34 -0.46381 0.00378 -0.00093 -0.00031 -0.00125 -0.46506 D35 -0.46451 0.00379 -0.00092 -0.00013 -0.00104 -0.46555 D36 2.84159 0.00008 -0.00185 -0.00044 -0.00229 2.83931 D37 -3.04424 -0.00190 -0.00047 -0.00048 -0.00094 -3.04519 D38 0.09915 -0.00189 -0.00046 -0.00038 -0.00084 0.09831 D39 -0.07249 0.00188 0.00049 -0.00006 0.00043 -0.07207 D40 3.07090 0.00189 0.00050 0.00004 0.00053 3.07143 D41 -0.10323 0.00001 -0.00021 0.00087 0.00066 -0.10257 D42 3.03767 0.00000 -0.00024 0.00053 0.00029 3.03796 D43 3.03660 0.00000 -0.00022 0.00078 0.00056 3.03716 D44 -0.10568 0.00000 -0.00025 0.00044 0.00019 -0.10549 D45 3.13565 -0.00002 -0.00007 -0.00091 -0.00098 3.13467 D46 -0.01716 0.00000 -0.00005 0.00013 0.00008 -0.01707 D47 -0.00526 -0.00001 -0.00004 -0.00057 -0.00062 -0.00588 D48 3.12512 0.00001 -0.00002 0.00047 0.00045 3.12557 D49 -3.13395 0.00001 0.00005 0.00029 0.00034 -3.13361 D50 0.00398 0.00001 0.00004 0.00036 0.00040 0.00437 D51 0.00699 0.00000 0.00002 -0.00003 -0.00001 0.00698 D52 -3.13826 0.00000 0.00001 0.00004 0.00005 -3.13822 D53 0.00053 0.00002 0.00003 0.00069 0.00072 0.00124 D54 3.13845 0.00002 0.00002 0.00074 0.00076 3.13921 D55 -3.12993 -0.00001 0.00001 -0.00035 -0.00034 -3.13027 D56 0.00800 -0.00001 0.00000 -0.00030 -0.00030 0.00770 D57 0.00268 0.00000 0.00000 -0.00018 -0.00018 0.00250 D58 3.14043 0.00000 0.00000 0.00006 0.00007 3.14049 D59 -3.13523 -0.00001 0.00001 -0.00023 -0.00022 -3.13545 D60 0.00252 0.00000 0.00001 0.00002 0.00002 0.00254 D61 -0.00098 -0.00001 -0.00002 -0.00042 -0.00044 -0.00142 D62 3.13846 0.00001 0.00000 0.00020 0.00020 3.13866 D63 -3.13873 -0.00002 -0.00002 -0.00066 -0.00069 -3.13941 D64 0.00071 0.00000 0.00000 -0.00004 -0.00004 0.00067 D65 -0.00396 0.00001 0.00001 0.00053 0.00054 -0.00343 D66 3.14132 0.00001 0.00002 0.00046 0.00048 -3.14138 D67 3.13977 0.00000 -0.00001 -0.00009 -0.00010 3.13967 D68 0.00187 0.00000 0.00000 -0.00016 -0.00016 0.00171 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009789 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-2.812463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805560 1.145751 -0.227364 2 6 0 0.903281 1.376157 1.143214 3 6 0 1.351974 0.373783 2.024207 4 6 0 1.708310 -0.873324 1.472360 5 6 0 1.612223 -1.103374 0.103877 6 6 0 1.159171 -0.096806 -0.754925 7 1 0 1.086484 -0.280554 -1.823350 8 1 0 1.895152 -2.072953 -0.297921 9 1 0 2.071718 -1.666905 2.118761 10 6 0 1.423313 0.672890 3.455509 11 6 0 1.729663 -0.177299 4.460998 12 6 0 1.663273 0.181156 5.866332 13 6 0 1.274995 -0.672342 6.840215 14 6 0 1.070440 -0.373981 8.258767 15 6 0 1.375347 0.872384 8.842065 16 6 0 1.152235 1.102247 10.195725 17 6 0 0.619973 0.095883 11.008051 18 6 0 0.316004 -1.146142 10.449259 19 6 0 0.540824 -1.376354 9.093650 20 1 0 0.301308 -2.346914 8.664881 21 1 0 -0.095582 -1.938097 11.069523 22 1 0 0.448174 0.279178 12.065160 23 1 0 1.397739 2.071327 10.622526 24 1 0 1.799437 1.665335 8.232910 25 1 0 1.088518 -1.709485 6.558603 26 1 0 1.794330 1.237938 6.099168 27 1 0 1.892951 -1.232408 4.241391 28 1 0 1.202117 1.708076 3.718548 29 1 0 0.625481 2.347004 1.547559 30 1 0 0.454267 1.937831 -0.883500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393241 0.000000 3 C 2.442145 1.407916 0.000000 4 C 2.789388 2.411758 1.409534 0.000000 5 C 2.412258 2.780449 2.436675 1.391007 0.000000 6 C 1.395461 2.416202 2.825278 2.421844 1.398562 7 H 2.158805 3.402758 3.911820 3.405840 2.160471 8 H 3.398859 3.867433 3.416699 2.146605 1.087002 9 H 3.875370 3.402523 2.165959 1.086126 2.142069 10 C 3.764143 2.472190 1.463961 2.530787 3.797926 11 C 4.958343 3.755505 2.526716 3.068691 4.455997 12 C 6.228904 4.930867 3.859526 4.518954 5.904109 13 C 7.312764 6.065504 4.928919 5.389066 6.758533 14 C 8.625205 7.329530 6.285551 6.834584 8.205350 15 C 9.091421 7.729744 6.836106 7.580958 8.961901 16 C 10.428943 9.060074 8.206355 8.961540 10.340297 17 C 11.285886 9.951601 9.017900 9.646411 11.014708 18 C 10.930815 9.659677 8.623509 9.088326 10.426358 19 C 9.659834 8.421230 7.327889 7.726585 9.057507 20 H 9.566871 8.414220 7.252906 7.475526 8.749611 21 H 11.744865 10.512546 9.447643 9.823101 11.129185 22 H 12.328212 10.986327 10.081991 10.729568 12.097055 23 H 10.905388 9.517620 8.764408 9.617327 10.989391 24 H 8.534284 7.151958 6.357384 7.222059 8.589643 25 H 7.367618 6.235538 4.997016 5.191645 6.504239 26 H 6.403997 5.037316 4.189004 5.086470 6.438821 27 H 5.177628 4.169263 2.790772 2.798315 4.149033 28 H 4.005457 2.613774 2.161848 3.459078 4.597639 29 H 2.150765 1.087755 2.156058 3.398336 3.868202 30 H 1.086881 2.150503 3.421532 3.876247 3.400691 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 2.157701 2.488688 0.000000 9 H 3.399415 4.293354 2.456909 0.000000 10 C 4.288352 5.374836 4.674454 2.771636 0.000000 11 C 5.247646 6.318019 5.125251 2.796784 1.351916 12 C 6.646234 7.725093 6.567555 4.198386 2.472134 13 C 7.617796 8.674468 7.300637 4.890404 3.645255 14 C 9.018389 10.082562 8.762623 6.354045 4.928665 15 C 9.648227 10.731440 9.616889 7.220509 5.390462 16 C 11.016102 12.098538 10.988649 8.587840 6.759314 17 C 11.776904 12.845396 11.582527 9.177934 7.617032 18 C 11.284758 12.327198 10.902044 8.529415 7.310783 19 C 9.950578 10.985418 9.514255 7.146826 6.063564 20 H 9.722739 10.718645 9.107536 6.815311 6.125003 21 H 12.032553 13.052621 11.541230 9.213408 8.191307 22 H 12.845289 13.914433 12.667756 10.264209 8.673637 23 H 11.584649 12.669967 11.690964 9.313573 7.302219 24 H 9.181299 10.267578 9.314453 6.968556 4.893871 25 H 7.489554 8.502881 6.913370 4.547603 3.926447 26 H 7.011673 8.097725 7.203812 4.935453 2.728711 27 H 5.176021 6.191728 4.616478 2.174006 2.113842 28 H 4.824044 5.889028 5.559541 3.834843 1.090746 29 H 3.399774 4.298792 4.955187 4.304571 2.660727 30 H 2.157121 2.490833 4.301795 4.962241 4.622351 11 12 13 14 15 11 C 0.000000 12 C 1.451847 0.000000 13 C 2.472340 1.351913 0.000000 14 C 3.859573 2.526534 1.463950 0.000000 15 C 4.518974 3.068499 2.530544 1.409479 0.000000 16 C 5.904045 4.455694 3.797852 2.436749 1.391046 17 C 6.646047 5.247192 4.288365 2.825289 2.421784 18 C 6.228672 4.957830 3.764219 2.442061 2.789216 19 C 4.930774 3.755171 2.472368 1.407932 2.411751 20 H 4.941666 4.009734 2.661140 2.156145 3.398358 21 H 7.078456 5.887105 4.622517 3.421465 3.876082 22 H 7.724886 6.317559 5.374855 3.911836 3.405860 23 H 6.567413 5.124904 4.674255 3.416726 2.146627 24 H 4.198510 2.796788 2.771168 2.165852 1.086136 25 H 2.675558 2.093826 1.090754 2.162049 3.458688 26 H 2.165797 1.090035 2.113771 2.790370 2.798689 27 H 1.090021 2.165952 2.729365 4.189598 5.085693 28 H 2.093842 2.675280 3.926386 4.996587 5.194114 29 H 4.009918 4.941630 6.127848 7.255484 7.479747 30 H 5.887619 7.078688 8.194045 9.450142 9.827013 16 17 18 19 20 16 C 0.000000 17 C 1.398551 0.000000 18 C 2.412222 1.395446 0.000000 19 C 2.780621 2.416336 1.393276 0.000000 20 H 3.868368 3.399890 2.150831 1.087749 0.000000 21 H 3.400627 2.157052 1.086888 2.150499 2.471226 22 H 2.160540 1.086550 2.158736 3.402829 4.298817 23 H 1.086990 2.157761 3.398864 3.867592 4.955340 24 H 2.142097 3.399371 3.875200 3.402476 4.304548 25 H 4.597668 4.824570 4.006412 2.614843 2.337183 26 H 4.148792 5.174992 5.176155 4.168059 4.654370 27 H 6.438429 7.012312 6.405609 5.039185 4.831431 28 H 6.505638 7.488318 7.364389 6.232393 6.459150 29 H 8.753151 9.724633 9.567554 8.415107 8.531953 30 H 11.132590 12.034501 11.745698 10.513554 10.466805 21 22 23 24 25 21 H 0.000000 22 H 2.490637 0.000000 23 H 4.301779 2.488909 0.000000 24 H 4.962076 4.293423 2.456920 0.000000 25 H 4.669343 5.889566 5.559283 3.833813 0.000000 26 H 6.193820 6.190672 4.616556 2.176132 3.065380 27 H 7.146724 8.098372 7.202693 4.933344 2.498837 28 H 8.307553 8.501536 6.916294 4.553908 4.445058 29 H 10.466605 10.720413 9.111937 6.821786 6.463750 30 H 12.577755 13.054461 11.545414 9.219147 8.312045 26 27 28 29 30 26 H 0.000000 27 H 3.092518 0.000000 28 H 2.497818 3.065462 0.000000 29 H 4.828393 4.655684 2.335365 0.000000 30 H 7.144457 6.195541 4.668074 2.471191 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3922582 0.1457263 0.1398998 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2438923577 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000271 0.000197 0.000051 Rot= 1.000000 -0.000004 -0.000014 0.000046 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.112263687 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004914 -0.000000028 -0.000003313 2 6 -0.000006855 0.000000200 0.000003519 3 6 -0.000000298 -0.000001243 -0.000002603 4 6 0.000006774 -0.000001279 -0.000001085 5 6 -0.000010254 -0.000000983 -0.000002879 6 6 0.000003008 0.000002971 0.000004210 7 1 -0.000000975 0.000001286 -0.000001459 8 1 -0.000002524 0.000000768 0.000000211 9 1 -0.000003376 0.000001706 0.000006533 10 6 0.006775559 0.002162814 -0.000227645 11 6 -0.006786752 -0.004362256 0.000784829 12 6 -0.006732454 0.004296106 -0.001400890 13 6 0.006748530 -0.002103898 0.000847722 14 6 -0.000001579 -0.000001684 0.000000224 15 6 -0.000005742 0.000003435 0.000001132 16 6 0.000006992 -0.000003035 -0.000004727 17 6 -0.000000638 0.000000545 0.000001179 18 6 -0.000007873 0.000000973 -0.000000306 19 6 0.000004500 0.000002691 0.000002726 20 1 -0.000003307 0.000000761 -0.000000011 21 1 -0.000001067 0.000001116 -0.000000475 22 1 0.000000933 0.000001835 -0.000000617 23 1 0.000003916 -0.000000707 0.000001937 24 1 0.000002676 -0.000001169 0.000000997 25 1 -0.000003239 -0.000000623 0.000000897 26 1 -0.000001413 0.000001842 -0.000009026 27 1 -0.000003477 -0.000005079 0.000003722 28 1 0.000005124 0.000002943 -0.000002149 29 1 0.000005894 0.000000035 -0.000001117 30 1 0.000003001 -0.000000043 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786752 RMS 0.001608231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007469946 RMS 0.000877135 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-07 DEPred=-2.81D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 8.67D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00149 0.00213 0.01484 0.01798 0.01881 Eigenvalues --- 0.02013 0.02039 0.02055 0.02070 0.02106 Eigenvalues --- 0.02134 0.02141 0.02156 0.02179 0.02199 Eigenvalues --- 0.02294 0.02340 0.02386 0.02454 0.02541 Eigenvalues --- 0.02586 0.02680 0.02702 0.02765 0.02832 Eigenvalues --- 0.02901 0.12033 0.12440 0.12703 0.13433 Eigenvalues --- 0.14049 0.14773 0.15050 0.15516 0.15732 Eigenvalues --- 0.15892 0.15921 0.15960 0.16009 0.16041 Eigenvalues --- 0.16398 0.17350 0.20376 0.21051 0.21666 Eigenvalues --- 0.21846 0.21958 0.22297 0.22600 0.23365 Eigenvalues --- 0.24741 0.25703 0.33407 0.34056 0.34598 Eigenvalues --- 0.34849 0.34992 0.35054 0.35077 0.35137 Eigenvalues --- 0.35151 0.35178 0.35188 0.35206 0.35228 Eigenvalues --- 0.35269 0.35390 0.35495 0.36800 0.38099 Eigenvalues --- 0.39259 0.41673 0.42045 0.42389 0.42510 Eigenvalues --- 0.44670 0.45437 0.45815 0.46912 0.47222 Eigenvalues --- 0.47944 0.56720 0.598351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.57730000D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91802 0.08198 Iteration 1 RMS(Cart)= 0.00028383 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00000 0.00000 0.00000 0.00000 2.63285 R2 2.63704 0.00000 0.00000 -0.00001 -0.00001 2.63703 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66363 0.00000 -0.00001 0.00000 -0.00001 2.66363 R7 2.76649 0.00000 0.00000 0.00001 0.00000 2.76649 R8 2.62862 0.00000 0.00001 0.00000 0.00000 2.62863 R9 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R10 2.64290 0.00000 0.00000 0.00000 0.00000 2.64290 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55475 0.00000 0.00001 -0.00001 0.00000 2.55475 R14 2.06121 0.00000 -0.00001 0.00001 0.00000 2.06122 R15 2.74359 0.00000 -0.00002 0.00002 0.00001 2.74360 R16 2.05984 0.00000 0.00000 0.00001 0.00001 2.05985 R17 2.55474 0.00000 0.00001 0.00000 0.00000 2.55475 R18 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R19 2.76646 0.00000 0.00000 0.00001 0.00000 2.76647 R20 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R21 2.66353 0.00000 0.00000 0.00000 0.00001 2.66354 R22 2.66061 0.00000 0.00000 0.00000 0.00000 2.66060 R23 2.62870 0.00000 0.00000 -0.00001 -0.00001 2.62869 R24 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R25 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63291 0.00000 0.00000 0.00000 0.00000 2.63291 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09600 0.00000 0.00000 0.00000 0.00000 2.09599 A2 2.08980 0.00000 0.00000 0.00001 0.00001 2.08982 A3 2.09739 0.00000 0.00000 -0.00001 -0.00001 2.09737 A4 2.11786 0.00000 0.00000 -0.00001 -0.00001 2.11785 A5 2.08905 0.00000 0.00000 0.00001 0.00000 2.08905 A6 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 A7 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 A8 2.07356 0.00000 0.00001 0.00001 0.00002 2.07358 A9 2.15463 -0.00001 -0.00001 -0.00002 -0.00003 2.15460 A10 2.11068 0.00000 0.00000 0.00000 -0.00001 2.11067 A11 2.09213 -0.00001 0.00001 -0.00005 -0.00004 2.09209 A12 2.08034 0.00001 -0.00001 0.00005 0.00005 2.08039 A13 2.10304 0.00000 0.00001 -0.00001 0.00000 2.10303 A14 2.08655 0.00000 0.00000 0.00001 0.00000 2.08655 A15 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A16 2.08380 0.00000 0.00000 0.00001 0.00001 2.08381 A17 2.10062 0.00000 0.00000 -0.00001 -0.00001 2.10061 A18 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A19 2.22650 0.00000 -0.00004 0.00002 -0.00002 2.22648 A20 2.00402 0.00000 0.00002 -0.00002 0.00000 2.00402 A21 2.05267 0.00000 0.00002 0.00000 0.00002 2.05269 A22 2.15831 0.00016 0.00000 0.00000 0.00001 2.15832 A23 2.08614 0.00052 0.00002 0.00001 0.00002 2.08617 A24 2.02735 -0.00016 -0.00003 -0.00001 -0.00004 2.02730 A25 2.15863 0.00015 -0.00001 0.00000 -0.00002 2.15861 A26 2.02709 -0.00017 -0.00004 -0.00003 -0.00007 2.02702 A27 2.08601 0.00053 0.00004 0.00003 0.00007 2.08608 A28 2.22622 0.00000 0.00002 -0.00001 0.00001 2.22623 A29 2.05264 0.00000 -0.00002 0.00002 0.00000 2.05264 A30 2.00432 0.00000 0.00000 -0.00001 -0.00001 2.00431 A31 2.15436 0.00000 0.00000 0.00001 0.00001 2.15437 A32 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A33 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05502 A34 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A35 2.09202 0.00000 0.00000 0.00002 0.00001 2.09203 A36 2.08032 0.00000 0.00000 -0.00001 -0.00001 2.08031 A37 2.10291 0.00000 0.00000 0.00001 0.00001 2.10292 A38 2.08654 0.00000 0.00000 0.00001 0.00000 2.08655 A39 2.09372 0.00000 0.00001 -0.00002 -0.00001 2.09371 A40 2.08378 0.00000 0.00000 -0.00001 0.00000 2.08377 A41 2.09888 0.00000 0.00000 -0.00001 -0.00001 2.09888 A42 2.10052 0.00000 0.00000 0.00001 0.00001 2.10053 A43 2.09616 0.00000 0.00000 -0.00001 -0.00001 2.09615 A44 2.09728 0.00000 0.00000 0.00001 0.00001 2.09730 A45 2.08974 0.00000 0.00000 0.00000 0.00000 2.08973 A46 2.11767 0.00000 0.00000 0.00002 0.00001 2.11768 A47 2.07640 0.00000 0.00000 -0.00001 0.00000 2.07639 A48 2.08912 0.00000 0.00000 -0.00001 -0.00001 2.08910 D1 -0.00328 0.00000 0.00002 0.00006 0.00008 -0.00320 D2 -3.14109 0.00000 0.00000 -0.00003 -0.00004 -3.14112 D3 3.13975 0.00000 0.00001 0.00006 0.00007 3.13982 D4 0.00194 0.00000 -0.00002 -0.00004 -0.00005 0.00189 D5 -0.00123 0.00000 -0.00001 -0.00001 -0.00001 -0.00124 D6 -3.13950 0.00000 -0.00001 -0.00001 -0.00002 -3.13952 D7 3.13892 0.00000 0.00001 0.00000 0.00000 3.13892 D8 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00064 D9 0.00642 0.00000 0.00000 -0.00006 -0.00006 0.00636 D10 -3.13345 0.00000 -0.00001 -0.00009 -0.00010 -3.13355 D11 -3.13893 0.00000 0.00002 0.00004 0.00006 -3.13887 D12 0.00438 0.00000 0.00001 0.00001 0.00002 0.00440 D13 -0.00522 0.00000 -0.00004 0.00000 -0.00004 -0.00526 D14 3.12718 0.00000 -0.00003 0.00002 -0.00001 3.12717 D15 3.13457 0.00000 -0.00002 0.00003 0.00000 3.13457 D16 -0.01622 0.00000 -0.00002 0.00005 0.00004 -0.01619 D17 3.04888 0.00000 -0.00030 0.00015 -0.00015 3.04873 D18 -0.09523 0.00000 -0.00030 0.00006 -0.00024 -0.09546 D19 -0.09089 0.00000 -0.00032 0.00012 -0.00019 -0.09108 D20 3.04819 0.00000 -0.00031 0.00003 -0.00028 3.04791 D21 0.00091 0.00000 0.00005 0.00006 0.00011 0.00102 D22 3.13920 0.00000 0.00002 -0.00002 0.00000 3.13920 D23 -3.13155 0.00000 0.00004 0.00003 0.00008 -3.13147 D24 0.00674 0.00000 0.00002 -0.00005 -0.00003 0.00671 D25 0.00240 0.00000 -0.00003 -0.00005 -0.00008 0.00232 D26 3.14067 0.00000 -0.00003 -0.00005 -0.00007 3.14060 D27 -3.13588 0.00000 0.00000 0.00003 0.00003 -3.13585 D28 0.00240 0.00000 0.00000 0.00003 0.00003 0.00243 D29 -3.04475 -0.00187 0.00004 -0.00004 0.00001 -3.04474 D30 -0.07111 0.00187 -0.00005 -0.00006 -0.00011 -0.07121 D31 0.09942 -0.00187 0.00004 0.00005 0.00009 0.09952 D32 3.07306 0.00187 -0.00005 0.00004 -0.00002 3.07304 D33 2.51327 0.00747 0.00000 0.00000 0.00000 2.51328 D34 -0.46506 0.00379 0.00010 0.00001 0.00011 -0.46494 D35 -0.46555 0.00379 0.00009 0.00002 0.00010 -0.46545 D36 2.83931 0.00010 0.00019 0.00003 0.00021 2.83952 D37 -3.04519 -0.00187 0.00008 -0.00005 0.00003 -3.04516 D38 0.09831 -0.00187 0.00007 0.00005 0.00012 0.09843 D39 -0.07207 0.00187 -0.00003 -0.00006 -0.00010 -0.07217 D40 3.07143 0.00187 -0.00004 0.00004 -0.00001 3.07142 D41 -0.10257 0.00000 -0.00005 0.00059 0.00053 -0.10204 D42 3.03796 0.00000 -0.00002 0.00058 0.00056 3.03852 D43 3.03716 0.00000 -0.00005 0.00049 0.00044 3.03760 D44 -0.10549 0.00000 -0.00002 0.00049 0.00047 -0.10502 D45 3.13467 0.00000 0.00008 0.00003 0.00011 3.13478 D46 -0.01707 0.00000 -0.00001 0.00007 0.00006 -0.01701 D47 -0.00588 0.00000 0.00005 0.00003 0.00008 -0.00579 D48 3.12557 0.00000 -0.00004 0.00008 0.00004 3.12560 D49 -3.13361 0.00000 -0.00003 0.00001 -0.00002 -3.13363 D50 0.00437 0.00000 -0.00003 0.00000 -0.00004 0.00434 D51 0.00698 0.00000 0.00000 0.00001 0.00001 0.00699 D52 -3.13822 0.00000 0.00000 -0.00001 -0.00001 -3.13823 D53 0.00124 0.00000 -0.00006 -0.00005 -0.00011 0.00113 D54 3.13921 0.00000 -0.00006 0.00000 -0.00006 3.13915 D55 -3.13027 0.00000 0.00003 -0.00009 -0.00007 -3.13033 D56 0.00770 0.00000 0.00002 -0.00004 -0.00002 0.00768 D57 0.00250 0.00000 0.00001 0.00003 0.00004 0.00254 D58 3.14049 0.00000 -0.00001 0.00005 0.00005 3.14054 D59 -3.13545 0.00000 0.00002 -0.00003 -0.00001 -3.13546 D60 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D61 -0.00142 0.00000 0.00004 0.00001 0.00005 -0.00137 D62 3.13866 0.00000 -0.00002 -0.00001 -0.00003 3.13863 D63 -3.13941 0.00000 0.00006 -0.00001 0.00005 -3.13937 D64 0.00067 0.00000 0.00000 -0.00004 -0.00003 0.00064 D65 -0.00343 0.00000 -0.00004 -0.00003 -0.00008 -0.00350 D66 -3.14138 0.00000 -0.00004 -0.00002 -0.00006 -3.14144 D67 3.13967 0.00000 0.00001 -0.00001 0.00000 3.13967 D68 0.00171 0.00000 0.00001 0.00001 0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.080657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R7 R(3,10) 1.464 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3519 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R16 R(11,27) 1.09 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3519 -DE/DX = 0.0 ! ! R18 R(12,26) 1.09 -DE/DX = 0.0 ! ! R19 R(13,14) 1.464 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4095 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4079 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0917 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7369 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1713 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3442 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6938 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9617 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7424 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8063 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4512 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9328 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8702 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1949 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4951 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5505 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.954 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3928 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3567 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2503 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5688 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8219 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6092 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6621 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.5272 -DE/DX = 0.0005 ! ! A24 A(12,11,27) 116.1584 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6803 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1439 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.5197 -DE/DX = 0.0005 ! ! A28 A(12,13,14) 127.5532 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6074 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8393 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4356 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8199 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7445 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9401 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.864 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1934 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4881 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5502 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9614 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3915 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2572 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3509 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1012 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1655 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7332 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3334 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9687 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6975 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.188 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9711 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8945 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1114 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0702 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.88 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8469 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0372 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3678 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5337 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8475 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.251 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2991 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.174 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.5974 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.9295 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 174.6881 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -5.456 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -5.2074 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 174.6485 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0521 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8628 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.4245 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.3862 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1373 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9473 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.6726 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1374 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -174.4511 -DE/DX = -0.0019 ! ! D30 D(3,10,11,27) -4.0741 -DE/DX = 0.0019 ! ! D31 D(28,10,11,12) 5.6965 -DE/DX = -0.0019 ! ! D32 D(28,10,11,27) 176.0734 -DE/DX = 0.0019 ! ! D33 D(10,11,12,13) 144.0 -DE/DX = 0.0075 ! ! D34 D(10,11,12,26) -26.6458 -DE/DX = 0.0038 ! ! D35 D(27,11,12,13) -26.674 -DE/DX = 0.0038 ! ! D36 D(27,11,12,26) 162.6802 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -174.4765 -DE/DX = -0.0019 ! ! D38 D(11,12,13,25) 5.6328 -DE/DX = -0.0019 ! ! D39 D(26,12,13,14) -4.1292 -DE/DX = 0.0019 ! ! D40 D(26,12,13,25) 175.9801 -DE/DX = 0.0019 ! ! D41 D(12,13,14,15) -5.877 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.0623 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.0163 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.0444 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6032 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.9783 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3368 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.0817 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5427 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2505 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4001 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8066 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0713 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8635 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3511 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4412 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1432 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.937 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6482 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1456 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0815 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.832 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8751 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0384 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1963 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9881 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8898 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01852554 RMS(Int)= 0.00369021 Iteration 2 RMS(Cart)= 0.00016812 RMS(Int)= 0.00368966 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00368966 Iteration 1 RMS(Cart)= 0.00936778 RMS(Int)= 0.00187156 Iteration 2 RMS(Cart)= 0.00474579 RMS(Int)= 0.00209257 Iteration 3 RMS(Cart)= 0.00240681 RMS(Int)= 0.00234369 Iteration 4 RMS(Cart)= 0.00122127 RMS(Int)= 0.00249614 Iteration 5 RMS(Cart)= 0.00061987 RMS(Int)= 0.00257871 Iteration 6 RMS(Cart)= 0.00031467 RMS(Int)= 0.00262181 Iteration 7 RMS(Cart)= 0.00015975 RMS(Int)= 0.00264399 Iteration 8 RMS(Cart)= 0.00008110 RMS(Int)= 0.00265532 Iteration 9 RMS(Cart)= 0.00004118 RMS(Int)= 0.00266109 Iteration 10 RMS(Cart)= 0.00002091 RMS(Int)= 0.00266402 Iteration 11 RMS(Cart)= 0.00001061 RMS(Int)= 0.00266551 Iteration 12 RMS(Cart)= 0.00000539 RMS(Int)= 0.00266627 Iteration 13 RMS(Cart)= 0.00000274 RMS(Int)= 0.00266665 Iteration 14 RMS(Cart)= 0.00000139 RMS(Int)= 0.00266685 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00266695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852867 1.156834 -0.245953 2 6 0 0.930000 1.386200 1.126128 3 6 0 1.343673 0.376072 2.015429 4 6 0 1.686371 -0.877896 1.470524 5 6 0 1.610732 -1.106965 0.100579 6 6 0 1.192455 -0.092528 -0.766625 7 1 0 1.135715 -0.275525 -1.836156 8 1 0 1.882559 -2.081970 -0.295729 9 1 0 2.022980 -1.677765 2.123705 10 6 0 1.394754 0.674660 3.447719 11 6 0 1.666603 -0.180612 4.458851 12 6 0 1.600364 0.183679 5.862695 13 6 0 1.245543 -0.674402 6.845332 14 6 0 1.061204 -0.376325 8.266727 15 6 0 1.353013 0.877087 8.841591 16 6 0 1.150359 1.106108 10.198614 17 6 0 0.652107 0.091928 11.022779 18 6 0 0.361526 -1.157038 10.472383 19 6 0 0.565963 -1.386411 9.113394 20 1 0 0.337099 -2.362433 8.691236 21 1 0 -0.023619 -1.955072 11.101824 22 1 0 0.496178 0.274641 12.082455 23 1 0 1.385239 2.080740 10.618721 24 1 0 1.750809 1.676393 8.223023 25 1 0 1.073224 -1.715531 6.569427 26 1 0 1.731490 1.241696 6.089820 27 1 0 1.828904 -1.237035 4.244879 28 1 0 1.188658 1.714068 3.706385 29 1 0 0.663332 2.362395 1.525067 30 1 0 0.528579 1.955007 -0.908626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.442197 1.407956 0.000000 4 C 2.789472 2.411812 1.409539 0.000000 5 C 2.412308 2.780470 2.436671 1.391022 0.000000 6 C 1.395466 2.416202 2.825292 2.421899 1.398600 7 H 2.158797 3.402760 3.911845 3.405908 2.160527 8 H 3.398911 3.867460 3.416696 2.146609 1.087007 9 H 3.875486 3.402594 2.165970 1.086158 2.142148 10 C 3.764219 2.472260 1.463974 2.530765 3.797918 11 C 4.958438 3.755599 2.526755 3.068663 4.455983 12 C 6.230679 4.932597 3.860617 4.519459 5.904901 13 C 7.334435 6.087277 4.943793 5.396694 6.768469 14 C 8.652149 7.356076 6.302747 6.843302 8.217164 15 C 9.105594 7.743804 6.844530 7.584439 8.967060 16 C 10.448925 9.079483 8.217958 8.966779 10.347944 17 C 11.320718 9.984792 9.038328 9.656907 11.029541 18 C 10.976254 9.702768 8.650729 9.103110 10.446882 19 C 9.702978 8.462643 7.354747 7.741277 9.077471 20 H 9.618971 8.463725 7.285534 7.494202 8.774835 21 H 11.799332 10.563522 9.479784 9.841053 11.154272 22 H 12.365077 11.021110 10.103146 10.740484 12.112655 23 H 10.916875 9.528848 8.770647 9.619445 10.992889 24 H 8.532279 7.150095 6.355377 7.219749 8.587246 25 H 7.399218 6.266637 5.018649 5.203498 6.519605 26 H 6.396968 5.030060 4.183344 5.082578 6.434422 27 H 5.181779 4.173248 2.794282 2.801133 4.152077 28 H 4.005526 2.613834 2.161850 3.459056 4.597631 29 H 2.150769 1.087760 2.156107 3.398393 3.868228 30 H 1.086912 2.150559 3.421624 3.876361 3.400767 6 7 8 9 10 6 C 0.000000 7 H 1.086556 0.000000 8 H 2.157746 2.488762 0.000000 9 H 3.399523 4.293485 2.456981 0.000000 10 C 4.288380 5.374876 4.674437 2.771567 0.000000 11 C 5.247683 6.318067 5.125215 2.796673 1.351953 12 C 6.647599 7.726518 6.568027 4.198050 2.472943 13 C 7.634349 8.691341 7.306284 4.889265 3.658689 14 C 9.038761 10.103661 8.769235 6.352596 4.943547 15 C 9.658351 10.741974 9.619098 7.218457 5.397830 16 C 11.030637 12.113828 10.992324 8.585777 6.769081 17 C 11.803222 12.873272 11.590879 9.176308 7.633652 18 C 11.319847 12.364327 10.914270 8.528307 7.332706 19 C 9.984058 11.020497 9.526218 7.145876 6.085621 20 H 9.763977 10.761922 9.123193 6.814942 6.151182 21 H 12.075098 13.097949 11.556549 9.212605 8.216605 22 H 12.873169 13.944154 12.676557 10.262540 8.690576 23 H 11.592513 12.678257 11.691907 9.311196 7.307559 24 H 9.179031 10.265252 9.311916 6.966070 4.892215 25 H 7.514387 8.528268 6.922403 4.546197 3.944800 26 H 7.005822 8.091848 7.200334 4.933385 2.723163 27 H 5.179782 6.195483 4.618865 2.175153 2.116253 28 H 4.824067 5.889062 5.559525 3.834775 1.090758 29 H 3.399775 4.298789 4.955218 4.304637 2.660831 30 H 2.157149 2.490823 4.301870 4.962388 4.622477 11 12 13 14 15 11 C 0.000000 12 C 1.451852 0.000000 13 C 2.473138 1.351953 0.000000 14 C 3.860664 2.526591 1.463964 0.000000 15 C 4.519455 3.068520 2.530556 1.409491 0.000000 16 C 5.904831 4.455734 3.797864 2.436749 1.391054 17 C 6.647453 5.247293 4.288414 2.825323 2.421844 18 C 6.230506 4.957970 3.764296 2.442127 2.789300 19 C 4.932559 3.755291 2.472426 1.407972 2.411794 20 H 4.943785 4.009884 2.661218 2.156191 3.398408 21 H 7.080583 5.887279 4.622620 3.421558 3.876196 22 H 7.726350 6.317667 5.374913 3.911879 3.405923 23 H 6.567867 5.124929 4.674268 3.416730 2.146628 24 H 4.198159 2.796779 2.771202 2.165898 1.086166 25 H 2.676304 2.093882 1.090765 2.162046 3.458711 26 H 2.165001 1.090037 2.116217 2.793957 2.801504 27 H 1.090026 2.165176 2.723825 4.183950 5.081903 28 H 2.093907 2.676054 3.944745 5.018237 5.205563 29 H 4.010053 4.943668 6.153562 7.287583 7.497555 30 H 5.887765 7.080757 8.218984 9.481872 9.844203 16 17 18 19 20 16 C 0.000000 17 C 1.398594 0.000000 18 C 2.412268 1.395453 0.000000 19 C 2.780624 2.416332 1.393290 0.000000 20 H 3.868379 3.399884 2.150828 1.087757 0.000000 21 H 3.400711 2.157096 1.086918 2.150543 2.471234 22 H 2.160590 1.086559 2.158742 3.402835 4.298818 23 H 1.086999 2.157804 3.398912 3.867604 4.955359 24 H 2.142131 3.399458 3.875314 3.402556 4.304639 25 H 4.597673 4.824583 4.006432 2.614843 2.337186 26 H 4.151901 5.178912 5.180501 4.172218 4.658480 27 H 6.434104 7.006491 6.398547 5.031875 4.823079 28 H 6.520745 7.513245 7.396359 6.263902 6.495518 29 H 8.777578 9.765331 9.619354 8.464381 8.589786 30 H 11.156972 12.076620 11.800004 10.564439 10.527787 21 22 23 24 25 21 H 0.000000 22 H 2.490672 0.000000 23 H 4.301865 2.488963 0.000000 24 H 4.962220 4.293510 2.456931 0.000000 25 H 4.669376 5.889588 5.559299 3.833881 0.000000 26 H 6.198380 6.194584 4.618964 2.177129 3.067332 27 H 7.138985 8.092522 7.199328 4.931509 2.490689 28 H 8.344143 8.527017 6.924845 4.551642 4.469058 29 H 10.527427 10.763137 9.126611 6.820251 6.499466 30 H 12.642965 13.099346 11.559819 9.217293 8.348099 26 27 28 29 30 26 H 0.000000 27 H 3.091505 0.000000 28 H 2.489692 3.067393 0.000000 29 H 4.820156 4.659596 2.335475 0.000000 30 H 7.136810 6.199887 4.668199 2.471231 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4291653 0.1452370 0.1391721 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.8555064325 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003326 0.002098 -0.000158 Rot= 1.000000 -0.000111 0.000001 -0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.113154092 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014848 0.000019826 0.000018710 2 6 0.000015245 -0.000002844 -0.000026960 3 6 -0.000072352 0.000048518 0.000104942 4 6 0.000012880 -0.000024319 -0.000022341 5 6 -0.000000642 0.000020151 -0.000003195 6 6 0.000014494 -0.000020995 0.000012546 7 1 -0.000001581 -0.000002920 0.000008356 8 1 -0.000006638 0.000004339 -0.000000677 9 1 -0.000032345 0.000010620 -0.000008635 10 6 0.006172908 0.001750973 -0.000321546 11 6 -0.005331546 -0.003519551 0.001598277 12 6 -0.005197662 0.003469302 -0.002080602 13 6 0.006132609 -0.001692911 0.000883718 14 6 -0.000057918 -0.000055559 -0.000108750 15 6 0.000017635 0.000029162 0.000016655 16 6 -0.000000165 -0.000022413 -0.000003422 17 6 0.000011318 0.000024146 -0.000007850 18 6 0.000010663 -0.000021621 -0.000013498 19 6 0.000011325 0.000008806 0.000036401 20 1 -0.000007003 0.000005248 -0.000004728 21 1 0.000003870 0.000017965 -0.000012806 22 1 0.000001368 0.000005094 -0.000008510 23 1 -0.000000895 -0.000004893 0.000002260 24 1 -0.000031805 -0.000013092 0.000003890 25 1 -0.000128211 0.000067351 -0.000057182 26 1 -0.000721068 -0.000003537 0.000099051 27 1 -0.000709448 -0.000008555 -0.000163560 28 1 -0.000128947 -0.000067365 0.000045710 29 1 0.000001354 -0.000005414 0.000001078 30 1 0.000007711 -0.000015508 0.000012671 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172908 RMS 0.001376126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006498681 RMS 0.000771294 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.00213 0.01484 0.01798 0.01881 Eigenvalues --- 0.02011 0.02034 0.02055 0.02070 0.02106 Eigenvalues --- 0.02134 0.02141 0.02156 0.02179 0.02198 Eigenvalues --- 0.02293 0.02340 0.02386 0.02454 0.02540 Eigenvalues --- 0.02586 0.02679 0.02702 0.02765 0.02831 Eigenvalues --- 0.02896 0.12041 0.12446 0.12707 0.13436 Eigenvalues --- 0.14052 0.14773 0.15063 0.15517 0.15732 Eigenvalues --- 0.15892 0.15921 0.15961 0.16009 0.16041 Eigenvalues --- 0.16398 0.17350 0.20375 0.21051 0.21667 Eigenvalues --- 0.21846 0.21958 0.22297 0.22600 0.23365 Eigenvalues --- 0.24740 0.25703 0.33407 0.34057 0.34599 Eigenvalues --- 0.34849 0.34992 0.35054 0.35077 0.35137 Eigenvalues --- 0.35151 0.35178 0.35188 0.35206 0.35228 Eigenvalues --- 0.35269 0.35390 0.35495 0.36803 0.38099 Eigenvalues --- 0.39260 0.41673 0.42045 0.42389 0.42510 Eigenvalues --- 0.44670 0.45437 0.45815 0.46912 0.47222 Eigenvalues --- 0.47944 0.56721 0.598361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.38581464D-05 EMin= 1.48724107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01851351 RMS(Int)= 0.00008709 Iteration 2 RMS(Cart)= 0.00015326 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001126 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000111 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 -0.00003 0.00000 -0.00012 -0.00012 2.63275 R2 2.63705 0.00000 0.00000 0.00004 0.00004 2.63709 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.66065 -0.00001 0.00000 0.00012 0.00012 2.66077 R5 2.05557 0.00000 0.00000 0.00001 0.00001 2.05558 R6 2.66364 0.00001 0.00000 0.00022 0.00022 2.66386 R7 2.76651 -0.00010 0.00000 -0.00079 -0.00079 2.76572 R8 2.62865 -0.00002 0.00000 -0.00011 -0.00011 2.62854 R9 2.05254 -0.00002 0.00000 -0.00007 -0.00007 2.05247 R10 2.64297 -0.00004 0.00000 -0.00004 -0.00004 2.64293 R11 2.05415 -0.00001 0.00000 0.00000 0.00000 2.05415 R12 2.05329 -0.00001 0.00000 -0.00004 -0.00004 2.05325 R13 2.55482 0.00001 0.00000 0.00081 0.00081 2.55563 R14 2.06123 -0.00003 0.00000 -0.00007 -0.00007 2.06117 R15 2.74360 -0.00076 0.00000 -0.00368 -0.00368 2.73993 R16 2.05985 -0.00007 0.00000 -0.00018 -0.00018 2.05967 R17 2.55482 0.00001 0.00000 0.00079 0.00079 2.55561 R18 2.05987 -0.00007 0.00000 -0.00015 -0.00015 2.05972 R19 2.76649 -0.00010 0.00000 -0.00075 -0.00075 2.76574 R20 2.06125 -0.00003 0.00000 -0.00005 -0.00005 2.06119 R21 2.66355 0.00001 0.00000 0.00019 0.00019 2.66374 R22 2.66068 -0.00001 0.00000 0.00011 0.00011 2.66079 R23 2.62871 -0.00002 0.00000 -0.00009 -0.00009 2.62862 R24 2.05256 -0.00002 0.00000 -0.00007 -0.00007 2.05248 R25 2.64296 -0.00004 0.00000 -0.00005 -0.00005 2.64291 R26 2.05413 0.00000 0.00000 -0.00002 -0.00002 2.05411 R27 2.63702 0.00001 0.00000 0.00001 0.00001 2.63704 R28 2.05330 -0.00001 0.00000 -0.00002 -0.00002 2.05328 R29 2.63294 -0.00002 0.00000 -0.00008 -0.00008 2.63285 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 A1 2.09597 0.00001 0.00000 0.00006 0.00006 2.09603 A2 2.08983 0.00000 0.00000 -0.00008 -0.00008 2.08975 A3 2.09738 0.00000 0.00000 0.00003 0.00003 2.09741 A4 2.11786 0.00000 0.00000 0.00012 0.00012 2.11798 A5 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 A6 2.07629 0.00000 0.00000 -0.00011 -0.00011 2.07618 A7 2.05501 -0.00001 0.00000 -0.00024 -0.00024 2.05477 A8 2.07359 0.00001 0.00000 -0.00005 -0.00005 2.07354 A9 2.15457 -0.00001 0.00000 0.00030 0.00030 2.15487 A10 2.11065 0.00001 0.00000 0.00011 0.00011 2.11075 A11 2.09210 -0.00001 0.00000 0.00026 0.00026 2.09235 A12 2.08041 0.00000 0.00000 -0.00036 -0.00036 2.08005 A13 2.10305 0.00000 0.00000 0.00005 0.00005 2.10310 A14 2.08653 0.00000 0.00000 -0.00002 -0.00002 2.08651 A15 2.09360 0.00000 0.00000 -0.00003 -0.00003 2.09357 A16 2.08381 0.00000 0.00000 -0.00008 -0.00008 2.08373 A17 2.10058 0.00000 0.00000 0.00009 0.00009 2.10067 A18 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A19 2.22649 0.00006 0.00000 0.00065 0.00065 2.22714 A20 2.00399 0.00001 0.00000 0.00002 0.00002 2.00402 A21 2.05270 -0.00007 0.00000 -0.00068 -0.00068 2.05203 A22 2.15948 -0.00010 0.00000 -0.00103 -0.00108 2.15840 A23 2.09006 0.00024 0.00000 -0.00216 -0.00221 2.08786 A24 2.02615 0.00018 0.00000 0.00101 0.00095 2.02710 A25 2.15978 -0.00006 0.00000 -0.00060 -0.00065 2.15912 A26 2.02587 0.00016 0.00000 0.00088 0.00082 2.02669 A27 2.08999 0.00023 0.00000 -0.00250 -0.00255 2.08744 A28 2.22624 0.00002 0.00000 0.00029 0.00029 2.22653 A29 2.05266 -0.00005 0.00000 -0.00052 -0.00052 2.05214 A30 2.00429 0.00003 0.00000 0.00022 0.00022 2.00451 A31 2.15434 -0.00003 0.00000 -0.00003 -0.00003 2.15431 A32 2.07382 0.00004 0.00000 0.00019 0.00019 2.07400 A33 2.05503 -0.00001 0.00000 -0.00016 -0.00016 2.05487 A34 2.11078 0.00001 0.00000 0.00012 0.00012 2.11089 A35 2.09204 -0.00001 0.00000 -0.00005 -0.00005 2.09200 A36 2.08032 0.00000 0.00000 -0.00007 -0.00007 2.08026 A37 2.10294 0.00000 0.00000 -0.00002 -0.00002 2.10292 A38 2.08652 0.00000 0.00000 -0.00002 -0.00002 2.08650 A39 2.09372 0.00000 0.00000 0.00004 0.00004 2.09376 A40 2.08378 0.00000 0.00000 -0.00004 -0.00004 2.08374 A41 2.09889 -0.00001 0.00000 0.00004 0.00004 2.09893 A42 2.10051 0.00001 0.00000 0.00000 0.00000 2.10051 A43 2.09613 0.00000 0.00000 0.00010 0.00010 2.09623 A44 2.09731 0.00000 0.00000 -0.00007 -0.00007 2.09723 A45 2.08975 0.00000 0.00000 -0.00003 -0.00003 2.08972 A46 2.11770 0.00000 0.00000 0.00000 0.00000 2.11769 A47 2.07640 0.00000 0.00000 -0.00003 -0.00003 2.07637 A48 2.08908 0.00001 0.00000 0.00004 0.00004 2.08912 D1 -0.00320 0.00000 0.00000 -0.00005 -0.00005 -0.00325 D2 -3.14112 0.00000 0.00000 -0.00017 -0.00017 -3.14130 D3 3.13982 0.00000 0.00000 -0.00004 -0.00004 3.13978 D4 0.00189 0.00000 0.00000 -0.00016 -0.00016 0.00174 D5 -0.00124 0.00000 0.00000 0.00031 0.00031 -0.00093 D6 -3.13952 0.00000 0.00000 -0.00004 -0.00004 -3.13956 D7 3.13892 0.00000 0.00000 0.00030 0.00030 3.13922 D8 0.00064 0.00000 0.00000 -0.00005 -0.00005 0.00059 D9 0.00636 -0.00001 0.00000 -0.00048 -0.00048 0.00589 D10 -3.13355 -0.00002 0.00000 -0.00096 -0.00096 -3.13451 D11 -3.13887 0.00000 0.00000 -0.00036 -0.00036 -3.13923 D12 0.00440 -0.00001 0.00000 -0.00084 -0.00084 0.00357 D13 -0.00526 0.00000 0.00000 0.00076 0.00076 -0.00450 D14 3.12717 0.00001 0.00000 0.00126 0.00126 3.12843 D15 3.13457 0.00002 0.00000 0.00126 0.00126 3.13583 D16 -0.01619 0.00002 0.00000 0.00176 0.00176 -0.01442 D17 3.04873 0.00001 0.00000 0.00951 0.00951 3.05824 D18 -0.09546 0.00007 0.00000 0.00955 0.00955 -0.08591 D19 -0.09108 -0.00001 0.00000 0.00900 0.00900 -0.08208 D20 3.04791 0.00006 0.00000 0.00904 0.00904 3.05696 D21 0.00102 0.00000 0.00000 -0.00052 -0.00052 0.00050 D22 3.13920 0.00000 0.00000 0.00020 0.00020 3.13940 D23 -3.13147 -0.00001 0.00000 -0.00102 -0.00102 -3.13249 D24 0.00671 0.00000 0.00000 -0.00030 -0.00030 0.00641 D25 0.00232 0.00000 0.00000 -0.00003 -0.00003 0.00229 D26 3.14060 0.00000 0.00000 0.00032 0.00032 3.14092 D27 -3.13585 0.00000 0.00000 -0.00076 -0.00076 -3.13661 D28 0.00243 0.00000 0.00000 -0.00041 -0.00041 0.00202 D29 -3.06053 -0.00150 0.00000 0.00918 0.00917 -3.05136 D30 -0.05542 0.00149 0.00000 -0.01046 -0.01045 -0.06587 D31 0.08373 -0.00157 0.00000 0.00914 0.00912 0.09286 D32 3.08883 0.00142 0.00000 -0.01050 -0.01049 3.07834 D33 2.57610 0.00650 0.00000 0.00000 0.00000 2.57610 D34 -0.43307 0.00361 0.00000 0.01957 0.01958 -0.41349 D35 -0.43357 0.00360 0.00000 0.01920 0.01921 -0.41436 D36 2.84044 0.00071 0.00000 0.03878 0.03879 2.87923 D37 -3.06094 -0.00150 0.00000 0.00941 0.00939 -3.05155 D38 0.08265 -0.00156 0.00000 0.00925 0.00924 0.09189 D39 -0.05638 0.00149 0.00000 -0.01060 -0.01058 -0.06696 D40 3.08722 0.00142 0.00000 -0.01075 -0.01074 3.07648 D41 -0.10204 0.00000 0.00000 0.00609 0.00609 -0.09595 D42 3.03852 0.00001 0.00000 0.00648 0.00648 3.04500 D43 3.03760 0.00006 0.00000 0.00624 0.00624 3.04384 D44 -0.10503 0.00007 0.00000 0.00663 0.00663 -0.09839 D45 3.13478 0.00001 0.00000 0.00071 0.00071 3.13548 D46 -0.01701 0.00002 0.00000 0.00140 0.00140 -0.01561 D47 -0.00579 0.00000 0.00000 0.00032 0.00032 -0.00547 D48 3.12560 0.00001 0.00000 0.00102 0.00102 3.12662 D49 -3.13363 -0.00002 0.00000 -0.00103 -0.00103 -3.13466 D50 0.00434 -0.00001 0.00000 -0.00058 -0.00058 0.00375 D51 0.00699 -0.00001 0.00000 -0.00067 -0.00067 0.00633 D52 -3.13823 0.00000 0.00000 -0.00022 -0.00022 -3.13845 D53 0.00113 0.00000 0.00000 0.00021 0.00021 0.00134 D54 3.13915 0.00000 0.00000 0.00029 0.00029 3.13944 D55 -3.13033 -0.00001 0.00000 -0.00048 -0.00048 -3.13081 D56 0.00768 -0.00001 0.00000 -0.00040 -0.00040 0.00729 D57 0.00254 0.00000 0.00000 -0.00041 -0.00041 0.00213 D58 3.14054 0.00000 0.00000 -0.00011 -0.00011 3.14043 D59 -3.13546 0.00000 0.00000 -0.00049 -0.00049 -3.13596 D60 0.00254 0.00000 0.00000 -0.00019 -0.00019 0.00234 D61 -0.00137 0.00000 0.00000 0.00007 0.00007 -0.00130 D62 3.13863 0.00000 0.00000 0.00036 0.00036 3.13899 D63 -3.13937 0.00000 0.00000 -0.00023 -0.00023 -3.13959 D64 0.00064 0.00000 0.00000 0.00006 0.00006 0.00069 D65 -0.00350 0.00000 0.00000 0.00047 0.00047 -0.00303 D66 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D67 3.13967 0.00000 0.00000 0.00019 0.00019 3.13987 D68 0.00174 0.00000 0.00000 -0.00026 -0.00026 0.00148 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.075732 0.001800 NO RMS Displacement 0.018515 0.001200 NO Predicted change in Energy=-2.722901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860869 1.162412 -0.241579 2 6 0 0.946309 1.391256 1.130030 3 6 0 1.348555 0.375711 2.018500 4 6 0 1.670499 -0.883549 1.472844 5 6 0 1.586878 -1.111989 0.103319 6 6 0 1.180486 -0.091951 -0.762930 7 1 0 1.117188 -0.274642 -1.832125 8 1 0 1.842484 -2.091203 -0.293405 9 1 0 1.996754 -1.688489 2.124986 10 6 0 1.410248 0.674683 3.449865 11 6 0 1.683448 -0.181210 4.460679 12 6 0 1.616849 0.183047 5.862502 13 6 0 1.262805 -0.675983 6.845162 14 6 0 1.067265 -0.376788 8.264415 15 6 0 1.338616 0.882244 8.837264 16 6 0 1.126860 1.111978 10.192729 17 6 0 0.639847 0.092923 11.017551 18 6 0 0.369315 -1.161455 10.469228 19 6 0 0.582467 -1.391466 9.111732 20 1 0 0.369198 -2.371730 8.691251 21 1 0 -0.007223 -1.963153 11.099174 22 1 0 0.476830 0.276146 12.076061 23 1 0 1.345716 2.091074 10.611080 24 1 0 1.726991 1.685703 8.218160 25 1 0 1.100579 -1.718893 6.569979 26 1 0 1.727683 1.243532 6.088540 27 1 0 1.828353 -1.239905 4.245922 28 1 0 1.211724 1.715353 3.709232 29 1 0 0.695361 2.371433 1.529420 30 1 0 0.545726 1.964912 -0.903387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393191 0.000000 3 C 2.442273 1.408017 0.000000 4 C 2.789392 2.411786 1.409654 0.000000 5 C 2.412249 2.780413 2.436795 1.390963 0.000000 6 C 1.395488 2.416203 2.825475 2.421865 1.398578 7 H 2.158855 3.402759 3.912007 3.405839 2.160486 8 H 3.398862 3.867404 3.416802 2.146542 1.087007 9 H 3.875372 3.402676 2.166200 1.086122 2.141843 10 C 3.763835 2.471912 1.463556 2.530698 3.797732 11 C 4.959152 3.756227 2.527162 3.069300 4.456710 12 C 6.228200 4.930080 3.858167 4.517699 5.903068 13 C 7.332336 6.085753 4.940656 5.391762 6.763696 14 C 8.646599 7.351194 6.297367 6.837114 8.210604 15 C 9.095720 7.733980 6.837559 7.580425 8.962164 16 C 10.437820 9.068798 8.210313 8.961811 10.341849 17 C 11.311971 9.977107 9.031343 9.649724 11.021305 18 C 10.971024 9.698962 8.645032 9.094241 10.437288 19 C 9.699703 8.460702 7.350084 7.732684 9.068542 20 H 9.619115 8.465530 7.282388 7.484215 8.764832 21 H 11.795568 10.561492 9.474547 9.830896 11.143359 22 H 12.355454 11.012697 10.095759 10.733031 12.103954 23 H 10.903106 9.515229 8.762129 9.615676 10.987758 24 H 8.520046 7.137069 6.347840 7.218278 8.584717 25 H 7.399778 6.268164 5.016455 5.196479 6.513257 26 H 6.389707 5.021871 4.178765 5.082558 6.433598 27 H 5.181199 4.172504 2.793175 2.800333 4.151606 28 H 4.004716 2.613000 2.161466 3.459219 4.597522 29 H 2.150713 1.087766 2.156100 3.398383 3.868178 30 H 1.086881 2.150426 3.421625 3.876251 3.400702 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 2.157708 2.488696 0.000000 9 H 3.399307 4.293172 2.456541 0.000000 10 C 4.288142 5.374618 4.674294 2.771981 0.000000 11 C 5.248526 6.318920 5.125883 2.797412 1.352382 12 C 6.645479 7.724404 6.566454 4.197142 2.470872 13 C 7.630920 8.687784 7.300549 4.883023 3.657059 14 C 9.032547 10.097180 8.762218 6.346424 4.939952 15 C 9.650792 10.734210 9.615840 7.217790 5.391871 16 C 11.021741 12.104541 10.987788 8.584160 6.762969 17 C 11.794330 12.863792 11.582507 9.170188 7.629013 18 C 11.312082 12.355931 10.902703 8.517787 7.329830 19 C 9.977741 11.013683 9.514929 7.134637 6.083661 20 H 9.758951 10.756334 9.108969 6.799382 6.151143 21 H 12.067376 13.089455 11.542472 9.199316 8.214580 22 H 12.863527 13.933810 12.667796 10.256406 8.685699 23 H 11.582789 12.668156 11.689569 9.312505 7.300228 24 H 9.171625 10.257828 9.312631 6.970274 4.884580 25 H 7.511650 8.525344 6.913399 4.534536 3.944644 26 H 7.001827 8.087922 7.201587 4.937500 2.717896 27 H 5.179395 6.195171 4.618484 2.174386 2.115223 28 H 4.823645 5.888603 5.559571 3.835655 1.090722 29 H 3.399776 4.298794 4.955169 4.304799 2.660476 30 H 2.157159 2.490928 4.301829 4.962244 4.622000 11 12 13 14 15 11 C 0.000000 12 C 1.449906 0.000000 13 C 2.471336 1.352368 0.000000 14 C 3.858282 2.526785 1.463568 0.000000 15 C 4.517116 3.068468 2.530274 1.409591 0.000000 16 C 5.902417 4.455767 3.797563 2.436877 1.391008 17 C 6.645061 5.247589 4.288138 2.825434 2.421768 18 C 6.228201 4.958422 3.764022 2.442138 2.789185 19 C 4.930434 3.755866 2.472269 1.408030 2.411815 20 H 4.942002 4.010654 2.661229 2.156220 3.398446 21 H 7.078369 5.887827 4.622379 3.421540 3.876054 22 H 7.723934 6.317961 5.374627 3.911980 3.405854 23 H 6.565423 5.124751 4.673929 3.416828 2.146566 24 H 4.195942 2.796289 2.770948 2.165928 1.086127 25 H 2.674576 2.093904 1.090736 2.161821 3.458779 26 H 2.163742 1.089957 2.114976 2.792135 2.799533 27 H 1.089933 2.163991 2.719173 4.180014 5.081710 28 H 2.093835 2.673698 3.944002 5.014740 5.196815 29 H 4.010559 4.941030 6.153523 7.283624 7.485722 30 H 5.888417 7.078107 8.217575 9.476505 9.832655 16 17 18 19 20 16 C 0.000000 17 C 1.398566 0.000000 18 C 2.412224 1.395461 0.000000 19 C 2.780675 2.416372 1.393246 0.000000 20 H 3.868425 3.399918 2.150806 1.087752 0.000000 21 H 3.400620 2.157037 1.086891 2.150461 2.471177 22 H 2.160578 1.086549 2.158742 3.402843 4.298810 23 H 1.086988 2.157794 3.398885 3.867645 4.955396 24 H 2.142017 3.399327 3.875164 3.402554 4.304670 25 H 4.597699 4.824505 4.006198 2.614604 2.336859 26 H 4.150019 5.177107 5.178759 4.170662 4.657221 27 H 6.433347 7.003138 6.392533 5.025068 4.813638 28 H 6.512065 7.508053 7.394810 6.263808 6.498817 29 H 8.765006 9.758039 9.618096 8.465436 8.596267 30 H 11.144011 12.067393 11.795832 10.562633 10.530656 21 22 23 24 25 21 H 0.000000 22 H 2.490597 0.000000 23 H 4.301793 2.488995 0.000000 24 H 4.962044 4.293386 2.456779 0.000000 25 H 4.669099 5.889498 5.559356 3.834080 0.000000 26 H 6.196706 6.192809 4.617098 2.175039 3.066106 27 H 7.131583 8.089259 7.200250 4.934383 2.482000 28 H 8.344368 8.521457 6.913366 4.538371 4.471048 29 H 10.529123 10.754982 9.109232 6.802479 6.504015 30 H 12.641080 13.089032 11.542913 9.201954 8.350418 26 27 28 29 30 26 H 0.000000 27 H 3.094000 0.000000 28 H 2.479906 3.066238 0.000000 29 H 4.808682 4.658843 2.334235 0.000000 30 H 7.127724 6.199304 4.667128 2.471072 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4190474 0.1454874 0.1393208 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0344240402 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001940 0.000251 0.000121 Rot= 1.000000 -0.000006 -0.000005 0.000041 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.113180536 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015078 -0.000005260 -0.000012310 2 6 -0.000031403 0.000003209 0.000014108 3 6 0.000004815 -0.000011798 -0.000019654 4 6 0.000025858 0.000000606 0.000002716 5 6 -0.000035230 -0.000001897 -0.000019477 6 6 0.000009934 0.000010183 0.000018863 7 1 -0.000001104 0.000003787 -0.000005181 8 1 0.000001486 0.000005334 0.000001371 9 1 -0.000006129 0.000011873 0.000025859 10 6 0.006332295 0.001780448 -0.000151631 11 6 -0.006355842 -0.003689272 0.000642102 12 6 -0.006325219 0.003633921 -0.001215792 13 6 0.006315611 -0.001742994 0.000726707 14 6 0.000004413 0.000001640 0.000012960 15 6 -0.000016786 0.000004756 -0.000002100 16 6 0.000016210 -0.000012389 -0.000011027 17 6 -0.000004167 0.000006565 0.000002818 18 6 -0.000020021 -0.000005794 -0.000002037 19 6 0.000021065 0.000008413 0.000010085 20 1 -0.000003549 -0.000000322 0.000001088 21 1 0.000001372 -0.000000284 -0.000001348 22 1 0.000001424 0.000004159 -0.000002610 23 1 0.000004104 0.000000493 0.000005949 24 1 0.000000246 -0.000001481 0.000000371 25 1 -0.000009279 -0.000001702 0.000001841 26 1 0.000011320 -0.000002777 0.000027023 27 1 0.000016765 -0.000003206 -0.000040052 28 1 0.000009500 0.000008720 -0.000000928 29 1 0.000012998 -0.000002683 -0.000003805 30 1 0.000004238 -0.000002249 -0.000005908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355842 RMS 0.001475229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006919261 RMS 0.000812873 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-05 DEPred=-2.72D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 9.9379D-01 1.8006D-01 Trust test= 9.71D-01 RLast= 6.00D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00212 0.01534 0.01797 0.01881 Eigenvalues --- 0.02012 0.02037 0.02055 0.02070 0.02106 Eigenvalues --- 0.02133 0.02141 0.02155 0.02179 0.02199 Eigenvalues --- 0.02291 0.02341 0.02387 0.02463 0.02536 Eigenvalues --- 0.02591 0.02680 0.02704 0.02766 0.02832 Eigenvalues --- 0.02898 0.12037 0.12456 0.12696 0.13429 Eigenvalues --- 0.14067 0.14778 0.15050 0.15525 0.15729 Eigenvalues --- 0.15885 0.15924 0.15960 0.16009 0.16040 Eigenvalues --- 0.16385 0.17350 0.20381 0.21051 0.21667 Eigenvalues --- 0.21850 0.21958 0.22297 0.22602 0.23366 Eigenvalues --- 0.24745 0.25704 0.33415 0.34076 0.34604 Eigenvalues --- 0.34850 0.34992 0.35053 0.35079 0.35139 Eigenvalues --- 0.35151 0.35178 0.35191 0.35205 0.35231 Eigenvalues --- 0.35273 0.35390 0.35496 0.36805 0.38099 Eigenvalues --- 0.39280 0.41673 0.42045 0.42390 0.42509 Eigenvalues --- 0.44672 0.45437 0.45814 0.46912 0.47222 Eigenvalues --- 0.47947 0.56720 0.598261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95580103D-07 EMin= 1.48909333D-03 Quartic linear search produced a step of -0.02445. Iteration 1 RMS(Cart)= 0.00178135 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00001 0.00000 0.00001 0.00002 2.63276 R2 2.63709 -0.00001 0.00000 -0.00002 -0.00003 2.63707 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66077 0.00000 0.00000 0.00000 -0.00001 2.66076 R5 2.05558 -0.00001 0.00000 -0.00002 -0.00002 2.05556 R6 2.66386 -0.00002 -0.00001 -0.00003 -0.00004 2.66382 R7 2.76572 0.00000 0.00002 0.00002 0.00004 2.76576 R8 2.62854 0.00001 0.00000 0.00002 0.00002 2.62856 R9 2.05247 0.00000 0.00000 0.00001 0.00001 2.05248 R10 2.64293 0.00000 0.00000 -0.00002 -0.00002 2.64291 R11 2.05415 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R12 2.05325 0.00000 0.00000 0.00001 0.00001 2.05327 R13 2.55563 -0.00002 -0.00002 -0.00003 -0.00005 2.55558 R14 2.06117 0.00001 0.00000 0.00002 0.00002 2.06119 R15 2.73993 0.00004 0.00009 0.00005 0.00014 2.74006 R16 2.05967 0.00001 0.00000 0.00001 0.00002 2.05969 R17 2.55561 -0.00001 -0.00002 -0.00001 -0.00002 2.55558 R18 2.05972 0.00000 0.00000 -0.00001 -0.00001 2.05971 R19 2.76574 0.00001 0.00002 0.00005 0.00006 2.76581 R20 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R21 2.66374 -0.00001 0.00000 0.00000 0.00000 2.66374 R22 2.66079 0.00000 0.00000 0.00000 0.00000 2.66079 R23 2.62862 -0.00001 0.00000 -0.00003 -0.00003 2.62860 R24 2.05248 0.00000 0.00000 -0.00001 -0.00001 2.05248 R25 2.64291 0.00000 0.00000 0.00001 0.00001 2.64292 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63704 0.00000 0.00000 -0.00001 -0.00001 2.63703 R28 2.05328 0.00000 0.00000 -0.00001 -0.00001 2.05327 R29 2.63285 0.00000 0.00000 0.00000 0.00000 2.63286 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A2 2.08975 0.00001 0.00000 0.00005 0.00005 2.08981 A3 2.09741 -0.00001 0.00000 -0.00005 -0.00005 2.09736 A4 2.11798 -0.00001 0.00000 -0.00004 -0.00004 2.11793 A5 2.08902 0.00000 0.00000 0.00002 0.00002 2.08905 A6 2.07618 0.00000 0.00000 0.00002 0.00002 2.07620 A7 2.05477 0.00001 0.00001 0.00005 0.00006 2.05483 A8 2.07354 0.00001 0.00000 0.00003 0.00003 2.07358 A9 2.15487 -0.00003 -0.00001 -0.00009 -0.00009 2.15478 A10 2.11075 -0.00001 0.00000 -0.00002 -0.00002 2.11073 A11 2.09235 -0.00003 -0.00001 -0.00017 -0.00017 2.09218 A12 2.08005 0.00003 0.00001 0.00019 0.00020 2.08025 A13 2.10310 0.00000 0.00000 -0.00002 -0.00003 2.10308 A14 2.08651 0.00000 0.00000 0.00002 0.00002 2.08652 A15 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 A16 2.08373 0.00001 0.00000 0.00004 0.00004 2.08377 A17 2.10067 -0.00001 0.00000 -0.00005 -0.00005 2.10062 A18 2.09878 0.00000 0.00000 0.00001 0.00001 2.09879 A19 2.22714 -0.00001 -0.00002 0.00003 0.00001 2.22715 A20 2.00402 0.00000 0.00000 -0.00003 -0.00003 2.00398 A21 2.05203 0.00000 0.00002 0.00000 0.00002 2.05205 A22 2.15840 0.00012 0.00003 -0.00009 -0.00006 2.15834 A23 2.08786 0.00041 0.00005 -0.00025 -0.00020 2.08766 A24 2.02710 -0.00009 -0.00002 0.00036 0.00034 2.02745 A25 2.15912 0.00013 0.00002 -0.00006 -0.00004 2.15908 A26 2.02669 -0.00011 -0.00002 0.00026 0.00024 2.02693 A27 2.08744 0.00042 0.00006 -0.00017 -0.00010 2.08733 A28 2.22653 -0.00002 -0.00001 0.00002 0.00001 2.22655 A29 2.05214 0.00001 0.00001 0.00004 0.00005 2.05219 A30 2.00451 0.00001 -0.00001 -0.00006 -0.00007 2.00445 A31 2.15431 -0.00001 0.00000 0.00005 0.00005 2.15437 A32 2.07400 0.00001 0.00000 0.00000 -0.00001 2.07399 A33 2.05487 0.00000 0.00000 -0.00005 -0.00005 2.05482 A34 2.11089 0.00000 0.00000 0.00000 -0.00001 2.11089 A35 2.09200 0.00000 0.00000 0.00006 0.00006 2.09205 A36 2.08026 0.00000 0.00000 -0.00005 -0.00005 2.08020 A37 2.10292 0.00000 0.00000 0.00004 0.00004 2.10296 A38 2.08650 0.00000 0.00000 0.00001 0.00001 2.08652 A39 2.09376 -0.00001 0.00000 -0.00006 -0.00006 2.09370 A40 2.08374 0.00000 0.00000 -0.00002 -0.00002 2.08372 A41 2.09893 0.00000 0.00000 -0.00003 -0.00003 2.09890 A42 2.10051 0.00000 0.00000 0.00005 0.00005 2.10056 A43 2.09623 -0.00001 0.00000 -0.00004 -0.00004 2.09619 A44 2.09723 0.00001 0.00000 0.00004 0.00004 2.09728 A45 2.08972 0.00000 0.00000 -0.00001 -0.00001 2.08971 A46 2.11769 0.00001 0.00000 0.00007 0.00007 2.11776 A47 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A48 2.08912 0.00000 0.00000 -0.00005 -0.00005 2.08906 D1 -0.00325 0.00001 0.00000 0.00037 0.00037 -0.00288 D2 -3.14130 0.00000 0.00000 -0.00015 -0.00015 -3.14145 D3 3.13978 0.00001 0.00000 0.00031 0.00031 3.14009 D4 0.00174 0.00000 0.00000 -0.00022 -0.00021 0.00152 D5 -0.00093 0.00000 -0.00001 -0.00005 -0.00006 -0.00099 D6 -3.13956 0.00000 0.00000 -0.00009 -0.00009 -3.13964 D7 3.13922 0.00000 -0.00001 0.00001 0.00000 3.13922 D8 0.00059 0.00000 0.00000 -0.00003 -0.00002 0.00057 D9 0.00589 -0.00001 0.00001 -0.00030 -0.00029 0.00560 D10 -3.13451 -0.00001 0.00002 -0.00046 -0.00043 -3.13494 D11 -3.13923 0.00001 0.00001 0.00022 0.00023 -3.13900 D12 0.00357 0.00000 0.00002 0.00006 0.00008 0.00365 D13 -0.00450 0.00000 -0.00002 -0.00008 -0.00009 -0.00459 D14 3.12843 0.00000 -0.00003 0.00012 0.00009 3.12852 D15 3.13583 0.00000 -0.00003 0.00009 0.00006 3.13589 D16 -0.01442 0.00000 -0.00004 0.00028 0.00024 -0.01419 D17 3.05824 0.00001 -0.00023 0.00051 0.00028 3.05852 D18 -0.08591 0.00000 -0.00023 0.00020 -0.00003 -0.08594 D19 -0.08208 0.00000 -0.00022 0.00034 0.00012 -0.08195 D20 3.05696 -0.00001 -0.00022 0.00003 -0.00019 3.05677 D21 0.00050 0.00001 0.00001 0.00038 0.00040 0.00090 D22 3.13940 0.00000 0.00000 -0.00003 -0.00003 3.13937 D23 -3.13249 0.00001 0.00002 0.00019 0.00022 -3.13227 D24 0.00641 0.00000 0.00001 -0.00022 -0.00021 0.00620 D25 0.00229 -0.00001 0.00000 -0.00032 -0.00032 0.00197 D26 3.14092 -0.00001 -0.00001 -0.00028 -0.00029 3.14063 D27 -3.13661 0.00000 0.00002 0.00010 0.00012 -3.13649 D28 0.00202 0.00000 0.00001 0.00013 0.00014 0.00217 D29 -3.05136 -0.00175 -0.00022 -0.00035 -0.00057 -3.05193 D30 -0.06587 0.00174 0.00026 -0.00014 0.00012 -0.06575 D31 0.09286 -0.00174 -0.00022 -0.00003 -0.00025 0.09260 D32 3.07834 0.00175 0.00026 0.00018 0.00044 3.07878 D33 2.57610 0.00692 0.00000 0.00000 0.00000 2.57611 D34 -0.41349 0.00350 -0.00048 -0.00020 -0.00068 -0.41417 D35 -0.41436 0.00350 -0.00047 -0.00015 -0.00062 -0.41499 D36 2.87923 0.00008 -0.00095 -0.00036 -0.00131 2.87792 D37 -3.05155 -0.00175 -0.00023 -0.00031 -0.00054 -3.05208 D38 0.09189 -0.00174 -0.00023 0.00002 -0.00021 0.09167 D39 -0.06696 0.00174 0.00026 -0.00006 0.00020 -0.06676 D40 3.07648 0.00174 0.00026 0.00026 0.00052 3.07700 D41 -0.09595 0.00001 -0.00015 0.00317 0.00302 -0.09293 D42 3.04500 0.00001 -0.00016 0.00316 0.00300 3.04800 D43 3.04384 0.00000 -0.00015 0.00286 0.00271 3.04655 D44 -0.09839 0.00000 -0.00016 0.00284 0.00268 -0.09571 D45 3.13548 0.00000 -0.00002 0.00025 0.00023 3.13572 D46 -0.01561 0.00000 -0.00003 0.00036 0.00032 -0.01528 D47 -0.00547 0.00000 -0.00001 0.00026 0.00025 -0.00522 D48 3.12662 0.00000 -0.00002 0.00037 0.00035 3.12697 D49 -3.13466 0.00000 0.00003 0.00001 0.00003 -3.13463 D50 0.00375 0.00000 0.00001 -0.00006 -0.00005 0.00371 D51 0.00633 0.00000 0.00002 -0.00001 0.00001 0.00634 D52 -3.13845 0.00000 0.00001 -0.00007 -0.00007 -3.13851 D53 0.00134 -0.00001 -0.00001 -0.00033 -0.00033 0.00101 D54 3.13944 0.00000 -0.00001 -0.00007 -0.00008 3.13936 D55 -3.13081 0.00000 0.00001 -0.00044 -0.00042 -3.13124 D56 0.00729 0.00000 0.00001 -0.00018 -0.00017 0.00711 D57 0.00213 0.00001 0.00001 0.00013 0.00014 0.00227 D58 3.14043 0.00000 0.00000 0.00018 0.00019 3.14062 D59 -3.13596 0.00000 0.00001 -0.00013 -0.00012 -3.13607 D60 0.00234 0.00000 0.00000 -0.00007 -0.00007 0.00227 D61 -0.00130 0.00000 0.00000 0.00013 0.00012 -0.00118 D62 3.13899 0.00000 -0.00001 -0.00006 -0.00007 3.13892 D63 -3.13959 0.00000 0.00001 0.00007 0.00008 -3.13952 D64 0.00069 0.00000 0.00000 -0.00011 -0.00012 0.00058 D65 -0.00303 -0.00001 -0.00001 -0.00019 -0.00020 -0.00323 D66 -3.14142 0.00000 0.00000 -0.00012 -0.00012 -3.14154 D67 3.13987 0.00000 0.00000 0.00000 -0.00001 3.13986 D68 0.00148 0.00000 0.00001 0.00006 0.00007 0.00155 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008055 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-1.216416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862690 1.163044 -0.241918 2 6 0 0.947325 1.391602 1.129797 3 6 0 1.348307 0.375612 2.018325 4 6 0 1.669479 -0.883855 1.472743 5 6 0 1.586225 -1.112130 0.103154 6 6 0 1.181439 -0.091554 -0.763199 7 1 0 1.118672 -0.274004 -1.832473 8 1 0 1.841243 -2.091494 -0.293557 9 1 0 1.994657 -1.689022 2.125148 10 6 0 1.409760 0.674360 3.449768 11 6 0 1.682089 -0.181815 4.460544 12 6 0 1.615928 0.182610 5.862419 13 6 0 1.260995 -0.676017 6.845092 14 6 0 1.066400 -0.376728 8.264490 15 6 0 1.336432 0.882827 8.836809 16 6 0 1.125901 1.112447 10.192470 17 6 0 0.641090 0.092908 11.018001 18 6 0 0.371674 -1.161928 10.470183 19 6 0 0.583905 -1.391896 9.112534 20 1 0 0.371617 -2.372561 8.692486 21 1 0 -0.003090 -1.964059 11.100632 22 1 0 0.478883 0.276168 12.076625 23 1 0 1.343763 2.091934 10.610436 24 1 0 1.722728 1.686855 8.217150 25 1 0 1.097439 -1.718731 6.569947 26 1 0 1.728543 1.242851 6.088696 27 1 0 1.826450 -1.240532 4.245483 28 1 0 1.212129 1.715206 3.709153 29 1 0 0.697203 2.371996 1.529149 30 1 0 0.548803 1.965905 -0.903885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393199 0.000000 3 C 2.442247 1.408014 0.000000 4 C 2.789402 2.411809 1.409634 0.000000 5 C 2.412259 2.780442 2.436772 1.390976 0.000000 6 C 1.395475 2.416194 2.825414 2.421850 1.398569 7 H 2.158819 3.402741 3.911953 3.405842 2.160489 8 H 3.398860 3.867426 3.416782 2.146558 1.087000 9 H 3.875388 3.402628 2.166078 1.086125 2.141980 10 C 3.763860 2.471952 1.463576 2.530635 3.797697 11 C 4.959154 3.756247 2.527166 3.069198 4.456626 12 C 6.228286 4.930152 3.858229 4.517684 5.903080 13 C 7.332565 6.085888 4.940772 5.391863 6.763852 14 C 8.647044 7.351531 6.297624 6.837303 8.210873 15 C 9.095396 7.733582 6.837334 7.580340 8.962085 16 C 10.437830 9.068730 8.210301 8.961827 10.341902 17 C 11.312827 9.977823 9.031846 9.650056 11.021763 18 C 10.972498 9.700242 8.645910 9.094809 10.438051 19 C 9.701093 8.461916 7.350932 7.733239 9.069280 20 H 9.621082 8.467267 7.283598 7.485010 8.765875 21 H 11.797533 10.563205 9.475687 9.831611 11.144336 22 H 12.356389 11.013476 10.096296 10.733382 12.104444 23 H 10.902654 9.514733 8.761859 9.615553 10.987620 24 H 8.518795 7.135754 6.347045 7.217923 8.584280 25 H 7.400083 6.268328 5.016619 5.196704 6.513546 26 H 6.390050 5.022261 4.179067 5.082656 6.433731 27 H 5.181001 4.172348 2.792987 2.799990 4.151274 28 H 4.004741 2.613028 2.161471 3.459164 4.597499 29 H 2.150728 1.087757 2.156103 3.398392 3.868198 30 H 1.086882 2.150467 3.421630 3.876262 3.400687 6 7 8 9 10 6 C 0.000000 7 H 1.086543 0.000000 8 H 2.157699 2.488703 0.000000 9 H 3.399379 4.293296 2.456757 0.000000 10 C 4.288105 5.374588 4.674249 2.771696 0.000000 11 C 5.248455 6.318861 5.125786 2.797043 1.352356 12 C 6.645506 7.724449 6.566457 4.196861 2.470872 13 C 7.631122 8.688038 7.300725 4.882859 3.657031 14 C 9.032924 10.097621 8.762476 6.346283 4.940064 15 C 9.650575 10.734023 9.615873 7.217622 5.391572 16 C 11.021769 12.104609 10.987890 8.583977 6.762879 17 C 11.795027 12.864578 11.582889 9.170074 7.629357 18 C 11.313280 12.357256 10.903295 8.517718 7.330471 19 C 9.978879 11.014937 9.515508 7.134569 6.084272 20 H 9.760572 10.758103 9.109762 6.799369 6.152037 21 H 12.068963 13.091213 11.543196 9.199237 8.215420 22 H 12.864287 13.934670 12.668199 10.256288 8.686066 23 H 11.582467 12.667846 11.689553 9.312326 7.299935 24 H 9.170736 10.256938 9.312470 6.970149 4.883751 25 H 7.511976 8.525746 6.913746 4.534547 3.944609 26 H 7.002030 8.088121 7.201647 4.937248 2.718225 27 H 5.179100 6.194891 4.618142 2.173766 2.115090 28 H 4.823614 5.888574 5.559536 3.835387 1.090733 29 H 3.399768 4.298774 4.955182 4.304704 2.660542 30 H 2.157118 2.490827 4.301789 4.962261 4.622081 11 12 13 14 15 11 C 0.000000 12 C 1.449978 0.000000 13 C 2.471361 1.352355 0.000000 14 C 3.858377 2.526813 1.463602 0.000000 15 C 4.517149 3.068455 2.530340 1.409590 0.000000 16 C 5.902494 4.455791 3.797604 2.436861 1.390995 17 C 6.645253 5.247702 4.288204 2.825467 2.421790 18 C 6.228449 4.958573 3.764079 2.442185 2.789210 19 C 4.930650 3.755980 2.472291 1.408029 2.411781 20 H 4.942270 4.010796 2.661225 2.156213 3.398418 21 H 7.078629 5.887978 4.622400 3.421569 3.876077 22 H 7.724127 6.318068 5.374690 3.912010 3.405853 23 H 6.565484 5.124770 4.673994 3.416824 2.146567 24 H 4.195911 2.796233 2.771084 2.165960 1.086123 25 H 2.674604 2.093925 1.090737 2.161808 3.458885 26 H 2.163957 1.089952 2.114898 2.792051 2.799195 27 H 1.089942 2.164286 2.719630 4.180461 5.082229 28 H 2.093833 2.673660 3.943913 5.014830 5.196264 29 H 4.010614 4.941123 6.153658 7.283997 7.485194 30 H 5.888475 7.078260 8.217884 9.477075 9.832321 16 17 18 19 20 16 C 0.000000 17 C 1.398571 0.000000 18 C 2.412211 1.395457 0.000000 19 C 2.780604 2.416344 1.393248 0.000000 20 H 3.868356 3.399878 2.150777 1.087754 0.000000 21 H 3.400627 2.157060 1.086889 2.150458 2.471123 22 H 2.160563 1.086545 2.158765 3.402838 4.298798 23 H 1.086994 2.157768 3.398859 3.867579 4.955332 24 H 2.141971 3.399319 3.875186 3.402549 4.304684 25 H 4.597723 4.824466 4.006072 2.614438 2.336554 26 H 4.149837 5.177158 5.178946 4.170813 4.657486 27 H 6.433812 7.003580 6.392922 5.025437 4.813924 28 H 6.511847 7.508474 7.395660 6.264604 6.499992 29 H 8.764895 9.758878 9.619599 8.466844 8.598269 30 H 11.144081 12.068471 11.797634 10.564313 10.532997 21 22 23 24 25 21 H 0.000000 22 H 2.490678 0.000000 23 H 4.301789 2.488922 0.000000 24 H 4.962065 4.293336 2.456731 0.000000 25 H 4.668883 5.889460 5.559443 3.834355 0.000000 26 H 6.196961 6.192852 4.616832 2.174279 3.066083 27 H 7.131885 8.089691 7.200761 4.935027 2.482592 28 H 8.345520 8.521917 6.912812 4.536910 4.470930 29 H 10.531148 10.755901 9.108582 6.800770 6.504143 30 H 12.643482 13.090216 11.542420 9.200503 8.350791 26 27 28 29 30 26 H 0.000000 27 H 3.094223 0.000000 28 H 2.480328 3.066175 0.000000 29 H 4.809168 4.658758 2.334297 0.000000 30 H 7.128168 6.199162 4.667223 2.471151 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4201672 0.1454792 0.1393018 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0275233377 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000078 -0.000120 -0.000023 Rot= 1.000000 0.000000 0.000003 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.113180664 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000692 -0.000001239 -0.000001560 2 6 0.000005170 0.000004920 0.000000906 3 6 -0.000000706 -0.000003448 -0.000002208 4 6 -0.000001655 -0.000001731 -0.000001248 5 6 0.000002518 0.000000719 -0.000002477 6 6 0.000000095 0.000001846 0.000003277 7 1 -0.000000556 0.000000511 -0.000000483 8 1 -0.000003884 -0.000000847 0.000000321 9 1 -0.000003101 0.000000434 0.000002615 10 6 0.006332598 0.001810836 -0.000170914 11 6 -0.006337033 -0.003646137 0.000648955 12 6 -0.006302642 0.003582621 -0.001223636 13 6 0.006308397 -0.001751590 0.000752849 14 6 -0.000000284 -0.000001360 0.000003854 15 6 -0.000001696 0.000000404 -0.000001226 16 6 -0.000000394 -0.000000497 0.000001857 17 6 0.000001091 0.000005258 -0.000001649 18 6 0.000000992 -0.000002853 -0.000001990 19 6 -0.000002848 0.000002304 -0.000001506 20 1 -0.000002832 0.000000030 -0.000001076 21 1 -0.000002040 0.000001655 -0.000000397 22 1 0.000000424 0.000001372 0.000000013 23 1 0.000003628 -0.000000592 0.000001107 24 1 0.000001295 -0.000001673 -0.000000947 25 1 -0.000000552 -0.000000647 0.000000453 26 1 0.000001720 0.000001738 -0.000005503 27 1 -0.000003284 -0.000002381 0.000002698 28 1 0.000002035 0.000000768 -0.000000702 29 1 0.000002187 -0.000000662 -0.000000672 30 1 0.000002047 0.000000242 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337033 RMS 0.001471093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006911512 RMS 0.000811862 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.28D-07 DEPred=-1.22D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.25D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00148 0.00185 0.01551 0.01796 0.01885 Eigenvalues --- 0.02011 0.02038 0.02055 0.02070 0.02106 Eigenvalues --- 0.02136 0.02146 0.02158 0.02178 0.02246 Eigenvalues --- 0.02299 0.02339 0.02385 0.02477 0.02548 Eigenvalues --- 0.02590 0.02683 0.02703 0.02763 0.02844 Eigenvalues --- 0.02898 0.12030 0.12547 0.12714 0.13446 Eigenvalues --- 0.14172 0.14765 0.15008 0.15490 0.15740 Eigenvalues --- 0.15884 0.15930 0.15971 0.16009 0.16018 Eigenvalues --- 0.16590 0.17414 0.20398 0.21051 0.21678 Eigenvalues --- 0.21795 0.21953 0.22288 0.22592 0.23381 Eigenvalues --- 0.24716 0.25657 0.33407 0.34108 0.34615 Eigenvalues --- 0.34849 0.34991 0.35053 0.35084 0.35131 Eigenvalues --- 0.35151 0.35177 0.35187 0.35205 0.35227 Eigenvalues --- 0.35273 0.35390 0.35500 0.36886 0.38091 Eigenvalues --- 0.39325 0.41708 0.42045 0.42399 0.42478 Eigenvalues --- 0.44673 0.45437 0.45819 0.46911 0.47200 Eigenvalues --- 0.47911 0.56733 0.599091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.06413860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04037 -0.04037 Iteration 1 RMS(Cart)= 0.00092828 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00000 0.00000 0.00000 0.00000 2.63277 R2 2.63707 0.00000 0.00000 -0.00001 -0.00001 2.63706 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66076 0.00000 0.00000 0.00001 0.00000 2.66077 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R7 2.76576 0.00000 0.00000 0.00001 0.00001 2.76577 R8 2.62856 0.00000 0.00000 0.00000 0.00000 2.62856 R9 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R10 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R14 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R15 2.74006 0.00000 0.00001 -0.00001 0.00000 2.74006 R16 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R17 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R18 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R19 2.76581 0.00000 0.00000 0.00000 0.00000 2.76581 R20 2.06119 0.00000 0.00000 0.00000 0.00000 2.06120 R21 2.66374 0.00000 0.00000 0.00000 0.00000 2.66374 R22 2.66079 0.00000 0.00000 -0.00001 -0.00001 2.66078 R23 2.62860 0.00000 0.00000 0.00000 0.00000 2.62859 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05247 R25 2.64292 0.00000 0.00000 -0.00001 0.00000 2.64291 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63703 0.00000 0.00000 0.00001 0.00001 2.63704 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63286 0.00000 0.00000 0.00000 0.00000 2.63286 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 A3 2.09736 0.00000 0.00000 -0.00001 -0.00001 2.09735 A4 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A5 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A6 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A7 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 A8 2.07358 0.00000 0.00000 -0.00001 -0.00001 2.07356 A9 2.15478 0.00000 0.00000 0.00001 0.00001 2.15479 A10 2.11073 0.00000 0.00000 0.00000 0.00000 2.11073 A11 2.09218 0.00000 -0.00001 -0.00001 -0.00002 2.09216 A12 2.08025 0.00000 0.00001 0.00001 0.00002 2.08027 A13 2.10308 0.00000 0.00000 0.00000 0.00000 2.10307 A14 2.08652 0.00000 0.00000 0.00000 0.00000 2.08653 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A17 2.10062 0.00000 0.00000 -0.00001 -0.00001 2.10062 A18 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A19 2.22715 0.00000 0.00000 0.00004 0.00004 2.22719 A20 2.00398 0.00000 0.00000 -0.00003 -0.00003 2.00395 A21 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 A22 2.15834 0.00013 0.00000 0.00000 0.00000 2.15834 A23 2.08766 0.00044 -0.00001 0.00002 0.00001 2.08768 A24 2.02745 -0.00014 0.00001 -0.00003 -0.00002 2.02743 A25 2.15908 0.00014 0.00000 0.00002 0.00002 2.15910 A26 2.02693 -0.00014 0.00001 -0.00007 -0.00006 2.02687 A27 2.08733 0.00045 0.00000 0.00004 0.00003 2.08736 A28 2.22655 -0.00001 0.00000 0.00000 0.00000 2.22655 A29 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 A30 2.00445 0.00000 0.00000 -0.00001 -0.00001 2.00444 A31 2.15437 0.00000 0.00000 0.00001 0.00001 2.15438 A32 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07399 A33 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 A34 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A35 2.09205 0.00000 0.00000 0.00000 0.00001 2.09206 A36 2.08020 0.00000 0.00000 -0.00001 -0.00001 2.08020 A37 2.10296 0.00000 0.00000 0.00000 0.00000 2.10296 A38 2.08652 0.00000 0.00000 0.00001 0.00001 2.08652 A39 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A40 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A41 2.09890 0.00000 0.00000 -0.00001 -0.00001 2.09889 A42 2.10056 0.00000 0.00000 0.00001 0.00001 2.10057 A43 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A44 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A45 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A46 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A47 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A48 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 D1 -0.00288 0.00000 0.00001 -0.00004 -0.00003 -0.00291 D2 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D3 3.14009 0.00000 0.00001 -0.00003 -0.00002 3.14007 D4 0.00152 0.00000 -0.00001 0.00001 0.00000 0.00152 D5 -0.00099 0.00000 0.00000 0.00004 0.00004 -0.00095 D6 -3.13964 0.00000 0.00000 0.00000 -0.00001 -3.13965 D7 3.13922 0.00000 0.00000 0.00003 0.00003 3.13925 D8 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00055 D9 0.00560 0.00000 -0.00001 -0.00001 -0.00002 0.00558 D10 -3.13494 0.00000 -0.00002 -0.00001 -0.00002 -3.13496 D11 -3.13900 0.00000 0.00001 -0.00005 -0.00004 -3.13904 D12 0.00365 0.00000 0.00000 -0.00005 -0.00004 0.00360 D13 -0.00459 0.00000 0.00000 0.00006 0.00006 -0.00454 D14 3.12852 0.00000 0.00000 0.00010 0.00011 3.12862 D15 3.13589 0.00000 0.00000 0.00006 0.00006 3.13595 D16 -0.01419 0.00000 0.00001 0.00011 0.00011 -0.01407 D17 3.05852 0.00000 0.00001 0.00065 0.00067 3.05919 D18 -0.08594 0.00000 0.00000 0.00056 0.00056 -0.08539 D19 -0.08195 0.00000 0.00001 0.00065 0.00066 -0.08129 D20 3.05677 0.00000 -0.00001 0.00056 0.00055 3.05732 D21 0.00090 0.00000 0.00002 -0.00007 -0.00005 0.00085 D22 3.13937 0.00000 0.00000 0.00003 0.00003 3.13940 D23 -3.13227 0.00000 0.00001 -0.00011 -0.00010 -3.13237 D24 0.00620 0.00000 -0.00001 -0.00001 -0.00002 0.00618 D25 0.00197 0.00000 -0.00001 0.00001 0.00000 0.00197 D26 3.14063 0.00000 -0.00001 0.00006 0.00005 3.14067 D27 -3.13649 0.00000 0.00000 -0.00009 -0.00008 -3.13657 D28 0.00217 0.00000 0.00001 -0.00004 -0.00004 0.00213 D29 -3.05193 -0.00173 -0.00002 0.00002 0.00000 -3.05192 D30 -0.06575 0.00173 0.00000 -0.00005 -0.00005 -0.06580 D31 0.09260 -0.00173 -0.00001 0.00012 0.00011 0.09272 D32 3.07878 0.00174 0.00002 0.00005 0.00006 3.07885 D33 2.57611 0.00691 0.00000 0.00000 0.00000 2.57611 D34 -0.41417 0.00351 -0.00003 0.00005 0.00002 -0.41415 D35 -0.41499 0.00351 -0.00003 0.00007 0.00005 -0.41494 D36 2.87792 0.00010 -0.00005 0.00012 0.00007 2.87799 D37 -3.05208 -0.00173 -0.00002 0.00004 0.00002 -3.05206 D38 0.09167 -0.00173 -0.00001 0.00019 0.00018 0.09185 D39 -0.06676 0.00173 0.00001 -0.00001 0.00000 -0.06676 D40 3.07700 0.00174 0.00002 0.00013 0.00015 3.07715 D41 -0.09293 0.00000 0.00012 0.00087 0.00099 -0.09194 D42 3.04800 0.00000 0.00012 0.00087 0.00099 3.04899 D43 3.04655 0.00000 0.00011 0.00073 0.00084 3.04739 D44 -0.09571 0.00000 0.00011 0.00072 0.00083 -0.09488 D45 3.13572 0.00000 0.00001 0.00009 0.00010 3.13582 D46 -0.01528 0.00000 0.00001 0.00012 0.00013 -0.01515 D47 -0.00522 0.00000 0.00001 0.00010 0.00011 -0.00511 D48 3.12697 0.00000 0.00001 0.00012 0.00014 3.12710 D49 -3.13463 0.00000 0.00000 -0.00011 -0.00011 -3.13474 D50 0.00371 0.00000 0.00000 -0.00004 -0.00004 0.00367 D51 0.00634 0.00000 0.00000 -0.00012 -0.00012 0.00622 D52 -3.13851 0.00000 0.00000 -0.00004 -0.00004 -3.13856 D53 0.00101 0.00000 -0.00001 -0.00003 -0.00004 0.00097 D54 3.13936 0.00000 0.00000 -0.00004 -0.00004 3.13932 D55 -3.13124 0.00000 -0.00002 -0.00005 -0.00007 -3.13131 D56 0.00711 0.00000 -0.00001 -0.00006 -0.00007 0.00705 D57 0.00227 0.00000 0.00001 -0.00002 -0.00002 0.00225 D58 3.14062 0.00000 0.00001 0.00000 0.00001 3.14063 D59 -3.13607 0.00000 0.00000 -0.00001 -0.00002 -3.13609 D60 0.00227 0.00000 0.00000 0.00001 0.00001 0.00228 D61 -0.00118 0.00000 0.00000 0.00000 0.00001 -0.00117 D62 3.13892 0.00000 0.00000 0.00002 0.00002 3.13894 D63 -3.13952 0.00000 0.00000 -0.00002 -0.00002 -3.13954 D64 0.00058 0.00000 0.00000 0.00000 -0.00001 0.00057 D65 -0.00323 0.00000 -0.00001 0.00007 0.00006 -0.00317 D66 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D67 3.13986 0.00000 0.00000 0.00005 0.00005 3.13990 D68 0.00155 0.00000 0.00000 -0.00003 -0.00003 0.00152 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-3.365770D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863640 1.163428 -0.241986 2 6 0 0.948245 1.391888 1.129749 3 6 0 1.348313 0.375563 2.018310 4 6 0 1.668577 -0.884142 1.472749 5 6 0 1.585397 -1.112305 0.103137 6 6 0 1.181536 -0.091390 -0.763248 7 1 0 1.118781 -0.273762 -1.832537 8 1 0 1.839674 -2.091868 -0.293558 9 1 0 1.992939 -1.689593 2.125211 10 6 0 1.409807 0.674252 3.449768 11 6 0 1.682018 -0.181957 4.460547 12 6 0 1.615891 0.182481 5.862420 13 6 0 1.260846 -0.676077 6.845113 14 6 0 1.066258 -0.376729 8.264499 15 6 0 1.335318 0.883142 8.836580 16 6 0 1.124953 1.112757 10.192265 17 6 0 0.641231 0.092912 11.018052 18 6 0 0.372722 -1.162219 10.470460 19 6 0 0.584778 -1.392175 9.112781 20 1 0 0.373211 -2.373073 8.692910 21 1 0 -0.001210 -1.964586 11.101101 22 1 0 0.479142 0.276179 12.076693 23 1 0 1.342088 2.092483 10.610054 24 1 0 1.720702 1.687444 8.216710 25 1 0 1.097324 -1.718813 6.570028 26 1 0 1.728624 1.242724 6.088632 27 1 0 1.826204 -1.240704 4.245509 28 1 0 1.212413 1.715146 3.709150 29 1 0 0.698799 2.372458 1.529088 30 1 0 0.550455 1.966535 -0.903988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393201 0.000000 3 C 2.442248 1.408016 0.000000 4 C 2.789405 2.411813 1.409632 0.000000 5 C 2.412261 2.780446 2.436770 1.390976 0.000000 6 C 1.395472 2.416191 2.825407 2.421848 1.398568 7 H 2.158811 3.402736 3.911947 3.405841 2.160490 8 H 3.398861 3.867429 3.416780 2.146559 1.086999 9 H 3.875392 3.402624 2.166065 1.086125 2.141993 10 C 3.763859 2.471948 1.463581 2.530644 3.797705 11 C 4.959195 3.756278 2.527194 3.069232 4.456671 12 C 6.228315 4.930171 3.858246 4.517707 5.903113 13 C 7.332702 6.086015 4.940813 5.391830 6.763866 14 C 8.647163 7.351638 6.297649 6.837260 8.210872 15 C 9.095130 7.733297 6.837149 7.580261 8.961997 16 C 10.437646 9.068535 8.210170 8.961758 10.341829 17 C 11.312998 9.977982 9.031899 9.650020 11.021768 18 C 10.972972 9.700699 8.646120 9.094799 10.438125 19 C 9.701573 8.462382 7.351150 7.733227 9.069358 20 H 9.621836 8.467998 7.283963 7.485026 8.766022 21 H 11.798222 10.563864 9.476001 9.831617 11.144457 22 H 12.356573 11.013647 10.096356 10.733346 12.104451 23 H 10.902239 9.514311 8.761616 9.615468 10.987501 24 H 8.518139 7.135058 6.346643 7.217811 8.584112 25 H 7.400368 6.268597 5.016726 5.196658 6.513582 26 H 6.389930 5.022127 4.179010 5.082671 6.433726 27 H 5.181118 4.172446 2.793047 2.800032 4.151352 28 H 4.004686 2.612966 2.161456 3.459173 4.597492 29 H 2.150727 1.087755 2.156106 3.398395 3.868199 30 H 1.086882 2.150475 3.421636 3.876266 3.400685 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 2.157699 2.488705 0.000000 9 H 3.399385 4.293308 2.456778 0.000000 10 C 4.288102 5.374586 4.674259 2.771689 0.000000 11 C 5.248497 6.318906 5.125830 2.797041 1.352356 12 C 6.645536 7.724483 6.566492 4.196851 2.470870 13 C 7.631206 8.688133 7.300694 4.882689 3.657041 14 C 9.032991 10.097698 8.762432 6.346118 4.940063 15 C 9.650391 10.733842 9.615846 7.217611 5.391375 16 C 11.021635 12.104476 10.987855 8.583935 6.762743 17 C 11.795123 12.864686 11.582834 9.169900 7.629389 18 C 11.313578 12.357576 10.903223 8.517418 7.330640 19 C 9.979183 11.015262 9.515437 7.134249 6.084448 20 H 9.761065 10.758625 9.109676 6.798922 6.152338 21 H 12.069404 13.091686 11.543106 9.198851 8.215676 22 H 12.864390 13.934785 12.668141 10.256112 8.686105 23 H 11.582188 12.667559 11.689531 9.312372 7.299702 24 H 9.170311 10.256511 9.312466 6.970284 4.883334 25 H 7.512159 8.525944 6.913687 4.534245 3.944671 26 H 7.001959 8.088050 7.201680 4.937313 2.718163 27 H 5.179205 6.195003 4.618202 2.173699 2.115100 28 H 4.823575 5.888533 5.559540 3.835405 1.090735 29 H 3.399763 4.298766 4.955183 4.304697 2.660535 30 H 2.157111 2.490809 4.301784 4.962265 4.622085 11 12 13 14 15 11 C 0.000000 12 C 1.449978 0.000000 13 C 2.471376 1.352355 0.000000 14 C 3.858387 2.526815 1.463602 0.000000 15 C 4.517112 3.068432 2.530346 1.409591 0.000000 16 C 5.902474 4.455782 3.797607 2.436862 1.390992 17 C 6.645273 5.247716 4.288203 2.825467 2.421784 18 C 6.228501 4.958600 3.764071 2.442181 2.789204 19 C 4.930704 3.756006 2.472282 1.408025 2.411777 20 H 4.942354 4.010833 2.661211 2.156210 3.398416 21 H 7.078699 5.888012 4.622388 3.421562 3.876070 22 H 7.724149 6.318082 5.374688 3.912009 3.405844 23 H 6.565444 5.124754 4.674003 3.416829 2.146569 24 H 4.195821 2.796173 2.771097 2.165962 1.086122 25 H 2.674641 2.093929 1.090738 2.161802 3.458912 26 H 2.163920 1.089953 2.114918 2.792088 2.799144 27 H 1.089944 2.164275 2.719628 4.180461 5.082285 28 H 2.093830 2.673654 3.943927 5.014829 5.195947 29 H 4.010636 4.941136 6.153827 7.284148 7.484828 30 H 5.888522 7.078297 8.218067 9.477241 9.832010 16 17 18 19 20 16 C 0.000000 17 C 1.398568 0.000000 18 C 2.412211 1.395460 0.000000 19 C 2.780605 2.416346 1.393248 0.000000 20 H 3.868359 3.399883 2.150779 1.087756 0.000000 21 H 3.400628 2.157065 1.086888 2.150454 2.471120 22 H 2.160556 1.086545 2.158773 3.402843 4.298808 23 H 1.086995 2.157764 3.398859 3.867582 4.955336 24 H 2.141962 3.399309 3.875180 3.402546 4.304684 25 H 4.597734 4.824447 4.006022 2.614381 2.336456 26 H 4.149833 5.177226 5.179057 4.170918 4.657618 27 H 6.433852 7.003573 6.392870 5.025377 4.813816 28 H 6.511628 7.508524 7.395919 6.264870 6.500435 29 H 8.764650 9.759102 9.620207 8.467458 8.599210 30 H 11.143869 12.068709 11.798252 10.564931 10.533948 21 22 23 24 25 21 H 0.000000 22 H 2.490692 0.000000 23 H 4.301789 2.488909 0.000000 24 H 4.962058 4.293321 2.456725 0.000000 25 H 4.668812 5.889440 5.559469 3.834416 0.000000 26 H 6.197097 6.192922 4.616790 2.174064 3.066102 27 H 7.131801 8.089682 7.200829 4.935142 2.482588 28 H 8.345911 8.521976 6.912428 4.536212 4.471011 29 H 10.532017 10.756142 9.108026 6.799839 6.504490 30 H 12.644374 13.090472 11.541911 9.199701 8.351153 26 27 28 29 30 26 H 0.000000 27 H 3.094195 0.000000 28 H 2.480240 3.066181 0.000000 29 H 4.808979 4.658854 2.334208 0.000000 30 H 7.128024 6.199293 4.667165 2.471162 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4203363 0.1454807 0.1392967 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0266835986 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000025 0.000007 -0.000009 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.113180699 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001703 0.000000555 0.000000667 2 6 0.000001410 0.000000751 -0.000000269 3 6 -0.000000232 -0.000000562 0.000000949 4 6 -0.000000824 -0.000000258 -0.000000575 5 6 -0.000000770 -0.000000866 0.000000428 6 6 -0.000000511 -0.000000054 -0.000000081 7 1 0.000000162 0.000000117 0.000000093 8 1 -0.000002370 -0.000000819 -0.000000058 9 1 -0.000002011 -0.000001113 0.000000000 10 6 0.006336140 0.001813431 -0.000173834 11 6 -0.006342919 -0.003653109 0.000650416 12 6 -0.006306880 0.003588968 -0.001230886 13 6 0.006313072 -0.001750758 0.000753370 14 6 -0.000001441 0.000001275 0.000001065 15 6 0.000002180 -0.000000258 -0.000000755 16 6 0.000000691 0.000000291 0.000001412 17 6 0.000000255 0.000000882 -0.000000702 18 6 -0.000001109 0.000000460 -0.000000925 19 6 -0.000001722 -0.000000644 0.000000525 20 1 -0.000002721 0.000001118 -0.000000161 21 1 -0.000002505 0.000001605 0.000000506 22 1 0.000000358 0.000000155 0.000000236 23 1 0.000002067 -0.000000439 -0.000000127 24 1 0.000001289 -0.000001267 -0.000000982 25 1 -0.000001165 0.000000225 -0.000000292 26 1 0.000001944 0.000000339 -0.000001741 27 1 -0.000001320 -0.000001459 0.000001177 28 1 0.000002349 -0.000000112 0.000000310 29 1 0.000002663 0.000000649 0.000000054 30 1 0.000002218 0.000000895 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.006342919 RMS 0.001472438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006913057 RMS 0.000812048 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.48D-08 DEPred=-3.37D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.26D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00147 0.00160 0.01542 0.01781 0.01885 Eigenvalues --- 0.02012 0.02038 0.02056 0.02073 0.02106 Eigenvalues --- 0.02137 0.02147 0.02162 0.02177 0.02264 Eigenvalues --- 0.02314 0.02338 0.02389 0.02475 0.02552 Eigenvalues --- 0.02605 0.02680 0.02701 0.02745 0.02840 Eigenvalues --- 0.02901 0.12050 0.12509 0.12805 0.13460 Eigenvalues --- 0.14155 0.14646 0.14993 0.15531 0.15742 Eigenvalues --- 0.15917 0.15943 0.15970 0.16010 0.16026 Eigenvalues --- 0.16610 0.17388 0.20405 0.21040 0.21640 Eigenvalues --- 0.21818 0.21960 0.22298 0.22583 0.23381 Eigenvalues --- 0.24706 0.25592 0.33396 0.34140 0.34619 Eigenvalues --- 0.34853 0.34995 0.35053 0.35085 0.35129 Eigenvalues --- 0.35152 0.35178 0.35188 0.35208 0.35226 Eigenvalues --- 0.35272 0.35397 0.35500 0.36804 0.38109 Eigenvalues --- 0.39318 0.41713 0.42047 0.42395 0.42467 Eigenvalues --- 0.44674 0.45441 0.45821 0.46913 0.47292 Eigenvalues --- 0.48033 0.56735 0.599021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06434527D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21891 -0.22313 0.00423 Iteration 1 RMS(Cart)= 0.00024014 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00000 0.00000 0.00000 0.00000 2.63277 R2 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R7 2.76577 0.00000 0.00000 0.00000 0.00000 2.76576 R8 2.62856 0.00000 0.00000 0.00000 0.00000 2.62856 R9 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R10 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R14 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R15 2.74006 0.00000 0.00000 0.00000 0.00000 2.74006 R16 2.05969 0.00000 0.00000 0.00000 0.00000 2.05970 R17 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R18 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R19 2.76581 0.00000 0.00000 0.00000 0.00000 2.76581 R20 2.06120 0.00000 0.00000 0.00000 0.00000 2.06119 R21 2.66374 0.00000 0.00000 0.00000 0.00000 2.66374 R22 2.66078 0.00000 0.00000 0.00000 0.00000 2.66078 R23 2.62859 0.00000 0.00000 0.00000 0.00000 2.62860 R24 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R25 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63286 0.00000 0.00000 0.00000 0.00000 2.63286 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A5 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A6 2.07620 0.00000 0.00000 0.00000 0.00000 2.07621 A7 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 A8 2.07356 0.00000 0.00000 0.00000 0.00000 2.07356 A9 2.15479 0.00000 0.00000 0.00000 0.00000 2.15479 A10 2.11073 0.00000 0.00000 0.00000 0.00000 2.11073 A11 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A12 2.08027 0.00000 0.00000 -0.00001 0.00000 2.08026 A13 2.10307 0.00000 0.00000 0.00000 0.00000 2.10307 A14 2.08653 0.00000 0.00000 0.00000 0.00000 2.08653 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A17 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A18 2.09879 0.00000 0.00000 0.00000 0.00000 2.09878 A19 2.22719 0.00000 0.00001 0.00000 0.00000 2.22720 A20 2.00395 0.00000 -0.00001 0.00001 0.00000 2.00395 A21 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 A22 2.15834 0.00013 0.00000 -0.00001 -0.00001 2.15833 A23 2.08768 0.00044 0.00000 0.00001 0.00001 2.08769 A24 2.02743 -0.00014 -0.00001 0.00000 -0.00001 2.02742 A25 2.15910 0.00013 0.00001 0.00000 0.00001 2.15911 A26 2.02687 -0.00014 -0.00001 -0.00001 -0.00002 2.02685 A27 2.08736 0.00045 0.00001 0.00001 0.00002 2.08738 A28 2.22655 0.00000 0.00000 0.00000 0.00000 2.22656 A29 2.05219 0.00000 0.00000 -0.00001 -0.00001 2.05219 A30 2.00444 0.00000 0.00000 0.00000 0.00000 2.00444 A31 2.15438 0.00000 0.00000 0.00000 0.00000 2.15437 A32 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A33 2.05482 0.00000 0.00000 0.00000 0.00000 2.05483 A34 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A35 2.09206 0.00000 0.00000 -0.00001 -0.00001 2.09205 A36 2.08020 0.00000 0.00000 0.00001 0.00001 2.08020 A37 2.10296 0.00000 0.00000 0.00000 0.00000 2.10296 A38 2.08652 0.00000 0.00000 0.00000 0.00000 2.08653 A39 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A40 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A41 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A42 2.10057 0.00000 0.00000 -0.00001 0.00000 2.10056 A43 2.09619 0.00000 0.00000 0.00000 0.00000 2.09620 A44 2.09728 0.00000 0.00000 -0.00001 -0.00001 2.09728 A45 2.08971 0.00000 0.00000 0.00001 0.00000 2.08971 A46 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A47 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A48 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 D1 -0.00291 0.00000 -0.00001 0.00002 0.00001 -0.00290 D2 -3.14146 0.00000 0.00000 0.00000 -0.00001 -3.14146 D3 3.14007 0.00000 -0.00001 0.00001 0.00001 3.14008 D4 0.00152 0.00000 0.00000 -0.00001 -0.00001 0.00152 D5 -0.00095 0.00000 0.00001 -0.00001 0.00000 -0.00095 D6 -3.13965 0.00000 0.00000 0.00001 0.00000 -3.13965 D7 3.13925 0.00000 0.00001 0.00000 0.00000 3.13925 D8 0.00055 0.00000 0.00000 0.00001 0.00001 0.00055 D9 0.00558 0.00000 0.00000 -0.00002 -0.00002 0.00556 D10 -3.13496 0.00000 0.00000 -0.00002 -0.00003 -3.13499 D11 -3.13904 0.00000 -0.00001 0.00001 0.00000 -3.13904 D12 0.00360 0.00000 -0.00001 0.00000 -0.00001 0.00359 D13 -0.00454 0.00000 0.00001 0.00000 0.00001 -0.00452 D14 3.12862 0.00000 0.00002 0.00000 0.00003 3.12865 D15 3.13595 0.00000 0.00001 0.00001 0.00002 3.13598 D16 -0.01407 0.00000 0.00002 0.00001 0.00004 -0.01403 D17 3.05919 0.00000 0.00014 0.00002 0.00016 3.05935 D18 -0.08539 0.00000 0.00012 0.00001 0.00013 -0.08525 D19 -0.08129 0.00000 0.00014 0.00001 0.00015 -0.08114 D20 3.05732 0.00000 0.00012 0.00000 0.00012 3.05744 D21 0.00085 0.00000 -0.00001 0.00001 0.00000 0.00085 D22 3.13940 0.00000 0.00001 0.00000 0.00000 3.13940 D23 -3.13237 0.00000 -0.00002 0.00001 -0.00001 -3.13238 D24 0.00618 0.00000 0.00000 -0.00001 -0.00001 0.00617 D25 0.00197 0.00000 0.00000 -0.00001 -0.00001 0.00196 D26 3.14067 0.00000 0.00001 -0.00002 -0.00001 3.14066 D27 -3.13657 0.00000 -0.00002 0.00001 -0.00001 -3.13658 D28 0.00213 0.00000 -0.00001 0.00000 -0.00001 0.00212 D29 -3.05192 -0.00173 0.00000 0.00001 0.00001 -3.05191 D30 -0.06580 0.00174 -0.00001 0.00001 0.00000 -0.06580 D31 0.09272 -0.00173 0.00003 0.00001 0.00004 0.09276 D32 3.07885 0.00174 0.00001 0.00002 0.00003 3.07887 D33 2.57611 0.00691 0.00000 0.00000 0.00000 2.57611 D34 -0.41415 0.00351 0.00001 0.00001 0.00001 -0.41414 D35 -0.41494 0.00351 0.00001 0.00000 0.00001 -0.41493 D36 2.87799 0.00010 0.00002 0.00000 0.00002 2.87801 D37 -3.05206 -0.00173 0.00001 0.00002 0.00003 -3.05203 D38 0.09185 -0.00173 0.00004 0.00002 0.00006 0.09192 D39 -0.06676 0.00174 0.00000 0.00002 0.00001 -0.06675 D40 3.07715 0.00174 0.00003 0.00002 0.00005 3.07720 D41 -0.09194 0.00000 0.00020 0.00004 0.00024 -0.09170 D42 3.04899 0.00000 0.00020 0.00004 0.00024 3.04923 D43 3.04739 0.00000 0.00017 0.00003 0.00021 3.04759 D44 -0.09488 0.00000 0.00017 0.00004 0.00021 -0.09467 D45 3.13582 0.00000 0.00002 0.00000 0.00002 3.13583 D46 -0.01515 0.00000 0.00003 0.00002 0.00005 -0.01510 D47 -0.00511 0.00000 0.00002 -0.00001 0.00001 -0.00510 D48 3.12710 0.00000 0.00003 0.00002 0.00005 3.12715 D49 -3.13474 0.00000 -0.00002 0.00000 -0.00002 -3.13476 D50 0.00367 0.00000 -0.00001 -0.00001 -0.00001 0.00365 D51 0.00622 0.00000 -0.00003 0.00001 -0.00002 0.00621 D52 -3.13856 0.00000 -0.00001 0.00000 -0.00001 -3.13857 D53 0.00097 0.00000 -0.00001 0.00001 0.00000 0.00097 D54 3.13932 0.00000 -0.00001 0.00002 0.00001 3.13933 D55 -3.13131 0.00000 -0.00001 -0.00002 -0.00003 -3.13134 D56 0.00705 0.00000 -0.00001 -0.00001 -0.00002 0.00702 D57 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00224 D58 3.14063 0.00000 0.00000 -0.00001 0.00000 3.14062 D59 -3.13609 0.00000 0.00000 -0.00002 -0.00002 -3.13611 D60 0.00228 0.00000 0.00000 -0.00002 -0.00001 0.00227 D61 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D62 3.13894 0.00000 0.00000 0.00001 0.00001 3.13895 D63 -3.13954 0.00000 0.00000 0.00001 0.00000 -3.13954 D64 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D65 -0.00317 0.00000 0.00001 -0.00001 0.00001 -0.00316 D66 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D67 3.13990 0.00000 0.00001 -0.00001 0.00000 3.13991 D68 0.00152 0.00000 -0.00001 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.531576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.408 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4636 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3524 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.45 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0899 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3524 -DE/DX = 0.0 ! ! R18 R(12,26) 1.09 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4636 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4096 -DE/DX = 0.0 ! ! R22 R(14,19) 1.408 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0929 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7377 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1694 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3483 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6937 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7333 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8064 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4603 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9358 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.872 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1905 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4972 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5491 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9535 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3918 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3564 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2516 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6087 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.818 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5731 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6636 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.615 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 116.163 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7075 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1313 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.5972 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.572 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.582 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8458 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4367 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8306 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7327 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9453 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8661 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1864 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4907 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5491 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9599 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3885 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2576 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3536 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1031 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1655 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7313 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3387 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9665 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6945 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1668 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9922 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9127 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0874 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0545 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8887 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8656 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0314 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3198 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.6201 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8536 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2065 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.26 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.257 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.6769 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.8062 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 175.2784 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -4.8922 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -4.6578 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 175.1715 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0485 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8745 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.4717 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.3543 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1129 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9473 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.7124 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.122 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -174.8624 -DE/DX = -0.0017 ! ! D30 D(3,10,11,27) -3.7699 -DE/DX = 0.0017 ! ! D31 D(28,10,11,12) 5.3123 -DE/DX = -0.0017 ! ! D32 D(28,10,11,27) 176.4048 -DE/DX = 0.0017 ! ! D33 D(10,11,12,13) 147.6001 -DE/DX = 0.0069 ! ! D34 D(10,11,12,26) -23.729 -DE/DX = 0.0035 ! ! D35 D(27,11,12,13) -23.7742 -DE/DX = 0.0035 ! ! D36 D(27,11,12,26) 164.8967 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -174.8702 -DE/DX = -0.0017 ! ! D38 D(11,12,13,25) 5.2629 -DE/DX = -0.0017 ! ! D39 D(26,12,13,14) -3.8253 -DE/DX = 0.0017 ! ! D40 D(26,12,13,25) 176.3078 -DE/DX = 0.0017 ! ! D41 D(12,13,14,15) -5.2675 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.694 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.6025 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -5.436 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.669 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.8683 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.2929 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.1698 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.6071 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2102 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3566 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8261 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0554 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.87 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.4109 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4037 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1291 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9446 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6846 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1308 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0669 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.848 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8823 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0327 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1814 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9974 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9032 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01847325 RMS(Int)= 0.00369136 Iteration 2 RMS(Cart)= 0.00017019 RMS(Int)= 0.00369081 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00369081 Iteration 1 RMS(Cart)= 0.00934910 RMS(Int)= 0.00187339 Iteration 2 RMS(Cart)= 0.00473964 RMS(Int)= 0.00209459 Iteration 3 RMS(Cart)= 0.00240520 RMS(Int)= 0.00234613 Iteration 4 RMS(Cart)= 0.00122118 RMS(Int)= 0.00249894 Iteration 5 RMS(Cart)= 0.00062018 RMS(Int)= 0.00258174 Iteration 6 RMS(Cart)= 0.00031500 RMS(Int)= 0.00262500 Iteration 7 RMS(Cart)= 0.00016001 RMS(Int)= 0.00264726 Iteration 8 RMS(Cart)= 0.00008128 RMS(Int)= 0.00265865 Iteration 9 RMS(Cart)= 0.00004129 RMS(Int)= 0.00266445 Iteration 10 RMS(Cart)= 0.00002097 RMS(Int)= 0.00266740 Iteration 11 RMS(Cart)= 0.00001065 RMS(Int)= 0.00266890 Iteration 12 RMS(Cart)= 0.00000541 RMS(Int)= 0.00266966 Iteration 13 RMS(Cart)= 0.00000275 RMS(Int)= 0.00267005 Iteration 14 RMS(Cart)= 0.00000140 RMS(Int)= 0.00267024 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00267034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911483 1.173394 -0.258674 2 6 0 0.975241 1.400864 1.114365 3 6 0 1.339795 0.377592 2.010267 4 6 0 1.646229 -0.888191 1.470844 5 6 0 1.583858 -1.115391 0.099954 6 6 0 1.215208 -0.087444 -0.773846 7 1 0 1.168626 -0.269102 -1.844094 8 1 0 1.826873 -2.099766 -0.291876 9 1 0 1.943367 -1.699315 2.129268 10 6 0 1.380709 0.675754 3.442581 11 6 0 1.618392 -0.184924 4.458314 12 6 0 1.552322 0.184715 5.858827 13 6 0 1.231248 -0.677941 6.849637 14 6 0 1.057055 -0.378870 8.271742 15 6 0 1.312815 0.887222 8.836157 16 6 0 1.123017 1.116121 10.195009 17 6 0 0.673740 0.089356 11.031675 18 6 0 0.418875 -1.171924 10.491721 19 6 0 0.610331 -1.401135 9.130846 20 1 0 0.409576 -2.386851 8.716973 21 1 0 0.071680 -1.979648 11.130807 22 1 0 0.527638 0.272098 12.092742 23 1 0 1.329302 2.100769 10.606695 24 1 0 1.671578 1.697133 8.207619 25 1 0 1.082147 -1.724199 6.579744 26 1 0 1.664882 1.246059 6.079920 27 1 0 1.761934 -1.244775 4.248331 28 1 0 1.198102 1.720292 3.698156 29 1 0 0.737021 2.386155 1.508927 30 1 0 0.625634 1.981955 -0.926431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393214 0.000000 3 C 2.442303 1.408057 0.000000 4 C 2.789484 2.411861 1.409640 0.000000 5 C 2.412310 2.780465 2.436773 1.390989 0.000000 6 C 1.395480 2.416193 2.825432 2.421902 1.398608 7 H 2.158813 3.402744 3.911982 3.405905 2.160542 8 H 3.398915 3.867454 3.416784 2.146562 1.087006 9 H 3.875501 3.402705 2.166103 1.086156 2.142039 10 C 3.763922 2.471999 1.463592 2.530647 3.797714 11 C 4.959308 3.756376 2.527248 3.069257 4.456711 12 C 6.229926 4.931729 3.859246 4.518223 5.903888 13 C 7.352400 6.105761 4.954336 5.398873 6.773029 14 C 8.671719 7.375783 6.313339 6.845345 8.221806 15 C 9.108178 7.746215 6.844942 7.583607 8.966893 16 C 10.455981 9.086309 8.220854 8.966721 10.349018 17 C 11.344763 10.008196 9.050554 9.659753 11.035500 18 C 11.014272 9.739794 8.670880 9.108410 10.457017 19 C 9.740738 8.499901 7.375543 7.746730 9.087707 20 H 9.668997 8.512720 7.313506 7.502112 8.789117 21 H 11.847667 10.610060 9.505207 9.848115 11.167513 22 H 12.390204 11.045325 10.115683 10.743474 12.118898 23 H 10.912876 9.524682 8.767442 9.617594 10.990910 24 H 8.516465 7.133506 6.344955 7.215864 8.582088 25 H 7.428939 6.296651 5.036272 5.207491 6.527637 26 H 6.383625 5.015606 4.173966 5.079267 6.429853 27 H 5.184969 4.176126 2.796285 2.802673 4.154213 28 H 4.004716 2.612982 2.161455 3.459179 4.597495 29 H 2.150730 1.087762 2.156154 3.398448 3.868224 30 H 1.086913 2.150521 3.421724 3.876375 3.400766 6 7 8 9 10 6 C 0.000000 7 H 1.086554 0.000000 8 H 2.157747 2.488775 0.000000 9 H 3.399473 4.293406 2.456801 0.000000 10 C 4.288138 5.374632 4.674264 2.771701 0.000000 11 C 5.248578 6.318997 5.125855 2.797042 1.352396 12 C 6.646809 7.725811 6.566991 4.196677 2.471601 13 C 7.646336 8.703564 7.305995 4.881824 3.669177 14 C 9.051663 10.117046 8.768674 6.345007 4.953561 15 C 9.659796 10.743632 9.618074 7.215964 5.398146 16 C 11.035074 12.118619 10.991456 8.582298 6.771677 17 C 11.819255 12.890261 11.590720 9.168651 7.644476 18 C 11.345627 12.391511 10.914638 8.516622 7.350470 19 C 10.009725 11.047285 9.526581 7.133582 6.104368 20 H 9.798570 10.798016 9.124172 6.798756 6.175909 21 H 12.108215 13.133061 11.557370 9.198342 8.238539 22 H 12.889962 13.962061 12.676455 10.254832 8.701491 23 H 11.589565 12.675341 11.690634 9.310451 7.304645 24 H 9.168408 10.254559 9.310316 6.968220 4.881947 25 H 7.534717 8.549025 6.922054 4.533107 3.961149 26 H 6.996753 8.082820 7.198651 4.935629 2.713219 27 H 5.182720 6.198515 4.620466 2.174846 2.117309 28 H 4.823589 5.888556 5.559546 3.835432 1.090744 29 H 3.399766 4.298770 4.955215 4.304783 2.660606 30 H 2.157149 2.490824 4.301870 4.962405 4.622182 11 12 13 14 15 11 C 0.000000 12 C 1.449977 0.000000 13 C 2.472119 1.352395 0.000000 14 C 3.859396 2.526871 1.463615 0.000000 15 C 4.517563 3.068448 2.530346 1.409598 0.000000 16 C 5.903201 4.455816 3.797616 2.436864 1.391006 17 C 6.646553 5.247796 4.288240 2.825491 2.421840 18 C 6.230169 4.958718 3.764139 2.442236 2.789284 19 C 4.932333 3.756113 2.472339 1.408066 2.411826 20 H 4.944278 4.010963 2.661289 2.156258 3.398470 21 H 7.080643 5.888170 4.622494 3.421653 3.876181 22 H 7.725483 6.318173 5.374736 3.912043 3.405910 23 H 6.565863 5.124769 4.674006 3.416831 2.146573 24 H 4.195504 2.796150 2.771098 2.165996 1.086152 25 H 2.675330 2.093977 1.090747 2.161804 3.458920 26 H 2.163210 1.089955 2.117139 2.795340 2.801706 27 H 1.089945 2.163580 2.714723 4.175462 5.078904 28 H 2.093880 2.674315 3.960360 5.034288 5.206363 29 H 4.010754 4.942942 6.177065 7.313237 7.501109 30 H 5.888669 7.080151 8.240695 9.506103 9.847780 16 17 18 19 20 16 C 0.000000 17 C 1.398608 0.000000 18 C 2.412261 1.395468 0.000000 19 C 2.780624 2.416348 1.393260 0.000000 20 H 3.868384 3.399886 2.150782 1.087763 0.000000 21 H 3.400708 2.157100 1.086919 2.150503 2.471150 22 H 2.160611 1.086556 2.158772 3.402848 4.298809 23 H 1.087001 2.157812 3.398914 3.867607 4.955368 24 H 2.142012 3.399400 3.875290 3.402626 4.304766 25 H 4.597742 4.824466 4.006058 2.614403 2.336495 26 H 4.152645 5.180753 5.182969 4.174669 4.661317 27 H 6.430010 6.998416 6.386630 5.018923 4.806451 28 H 6.525317 7.530963 7.424597 6.293084 6.532910 29 H 8.786922 9.796021 9.667044 8.511948 8.651285 30 H 11.166176 12.107045 11.847527 10.611049 10.589069 21 22 23 24 25 21 H 0.000000 22 H 2.490698 0.000000 23 H 4.301873 2.488983 0.000000 24 H 4.962199 4.293425 2.456754 0.000000 25 H 4.668883 5.889467 5.559479 3.834439 0.000000 26 H 6.201204 6.196446 4.618965 2.174998 3.067872 27 H 7.124989 8.084502 7.197822 4.933452 2.475367 28 H 8.378704 8.544932 6.920252 4.534311 4.492384 29 H 10.586949 10.794916 9.121493 6.798575 6.536613 30 H 12.703470 13.131339 11.555183 9.198151 8.383713 26 27 28 29 30 26 H 0.000000 27 H 3.093282 0.000000 28 H 2.472970 3.067934 0.000000 29 H 4.801533 4.662449 2.334243 0.000000 30 H 7.121133 6.203316 4.667225 2.471184 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4552518 0.1450319 0.1386362 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6727520822 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003365 0.001940 -0.000153 Rot= 1.000000 -0.000101 0.000000 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.113999551 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016211 0.000016525 0.000018630 2 6 0.000014384 -0.000000398 -0.000023488 3 6 -0.000061320 0.000040212 0.000095456 4 6 0.000010269 -0.000017642 -0.000018753 5 6 0.000001190 0.000015640 -0.000003816 6 6 0.000010803 -0.000017623 0.000012285 7 1 -0.000001681 -0.000002498 0.000008459 8 1 -0.000005333 0.000004675 -0.000000786 9 1 -0.000030817 0.000011431 -0.000012910 10 6 0.005694222 0.001426866 -0.000255882 11 6 -0.004870598 -0.002884810 0.001388904 12 6 -0.004761149 0.002839496 -0.001831997 13 6 0.005662590 -0.001368876 0.000771641 14 6 -0.000052722 -0.000051904 -0.000094923 15 6 0.000014250 0.000022751 0.000016563 16 6 -0.000002333 -0.000022033 0.000002632 17 6 0.000011661 0.000023639 -0.000011534 18 6 0.000012210 -0.000017490 -0.000013166 19 6 0.000014036 0.000008203 0.000028015 20 1 -0.000005199 0.000005410 -0.000004687 21 1 0.000003145 0.000017090 -0.000012694 22 1 0.000001198 0.000004248 -0.000008780 23 1 -0.000001733 -0.000004525 0.000001280 24 1 -0.000030388 -0.000012837 0.000004841 25 1 -0.000136842 0.000061195 -0.000053840 26 1 -0.000694556 -0.000010259 0.000095119 27 1 -0.000680662 -0.000001208 -0.000154452 28 1 -0.000137914 -0.000063293 0.000042576 29 1 0.000000993 -0.000006167 0.000001993 30 1 0.000006088 -0.000015821 0.000013313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694222 RMS 0.001239130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005925733 RMS 0.000703880 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.00160 0.01542 0.01781 0.01885 Eigenvalues --- 0.02010 0.02033 0.02055 0.02073 0.02106 Eigenvalues --- 0.02137 0.02146 0.02162 0.02177 0.02263 Eigenvalues --- 0.02314 0.02338 0.02389 0.02475 0.02551 Eigenvalues --- 0.02605 0.02679 0.02701 0.02744 0.02839 Eigenvalues --- 0.02897 0.12058 0.12511 0.12813 0.13462 Eigenvalues --- 0.14160 0.14647 0.15004 0.15533 0.15742 Eigenvalues --- 0.15917 0.15943 0.15970 0.16010 0.16027 Eigenvalues --- 0.16609 0.17389 0.20404 0.21040 0.21641 Eigenvalues --- 0.21818 0.21960 0.22298 0.22583 0.23381 Eigenvalues --- 0.24705 0.25592 0.33396 0.34141 0.34619 Eigenvalues --- 0.34853 0.34995 0.35053 0.35085 0.35129 Eigenvalues --- 0.35152 0.35178 0.35188 0.35208 0.35226 Eigenvalues --- 0.35272 0.35397 0.35500 0.36807 0.38110 Eigenvalues --- 0.39319 0.41713 0.42047 0.42395 0.42467 Eigenvalues --- 0.44674 0.45441 0.45821 0.46913 0.47292 Eigenvalues --- 0.48033 0.56735 0.599021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.75553124D-05 EMin= 1.46554005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02063681 RMS(Int)= 0.00010974 Iteration 2 RMS(Cart)= 0.00019132 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000921 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 -0.00003 0.00000 -0.00012 -0.00012 2.63267 R2 2.63707 0.00000 0.00000 0.00002 0.00002 2.63709 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.66084 -0.00002 0.00000 0.00009 0.00009 2.66093 R5 2.05557 -0.00001 0.00000 0.00000 0.00000 2.05557 R6 2.66383 0.00001 0.00000 0.00017 0.00017 2.66401 R7 2.76579 -0.00009 0.00000 -0.00075 -0.00075 2.76503 R8 2.62859 -0.00002 0.00000 -0.00011 -0.00011 2.62848 R9 2.05254 -0.00002 0.00000 -0.00006 -0.00006 2.05248 R10 2.64299 -0.00003 0.00000 -0.00004 -0.00004 2.64294 R11 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R12 2.05329 -0.00001 0.00000 -0.00003 -0.00003 2.05326 R13 2.55566 0.00001 0.00000 0.00071 0.00071 2.55636 R14 2.06121 -0.00003 0.00000 -0.00005 -0.00005 2.06116 R15 2.74006 -0.00069 0.00000 -0.00318 -0.00318 2.73688 R16 2.05970 -0.00006 0.00000 -0.00012 -0.00012 2.05958 R17 2.55566 0.00001 0.00000 0.00070 0.00070 2.55635 R18 2.05972 -0.00006 0.00000 -0.00012 -0.00012 2.05959 R19 2.76583 -0.00009 0.00000 -0.00061 -0.00061 2.76522 R20 2.06121 -0.00003 0.00000 -0.00006 -0.00006 2.06115 R21 2.66375 0.00001 0.00000 0.00015 0.00015 2.66391 R22 2.66086 -0.00002 0.00000 0.00011 0.00011 2.66097 R23 2.62862 -0.00002 0.00000 -0.00009 -0.00009 2.62853 R24 2.05253 -0.00002 0.00000 -0.00008 -0.00008 2.05245 R25 2.64299 -0.00004 0.00000 -0.00004 -0.00004 2.64295 R26 2.05413 0.00000 0.00000 -0.00002 -0.00002 2.05411 R27 2.63705 0.00000 0.00000 -0.00001 -0.00001 2.63704 R28 2.05329 -0.00001 0.00000 -0.00002 -0.00002 2.05327 R29 2.63288 -0.00002 0.00000 -0.00008 -0.00008 2.63280 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05557 0.00000 0.00000 -0.00002 -0.00002 2.05555 A1 2.09599 0.00001 0.00000 0.00006 0.00006 2.09605 A2 2.08983 0.00000 0.00000 -0.00005 -0.00005 2.08978 A3 2.09736 0.00000 0.00000 -0.00001 -0.00001 2.09735 A4 2.11794 0.00000 0.00000 0.00005 0.00005 2.11799 A5 2.08903 0.00001 0.00000 0.00003 0.00003 2.08906 A6 2.07622 0.00000 0.00000 -0.00008 -0.00008 2.07614 A7 2.05484 -0.00001 0.00000 -0.00017 -0.00017 2.05468 A8 2.07357 0.00000 0.00000 -0.00011 -0.00011 2.07346 A9 2.15477 0.00001 0.00000 0.00028 0.00028 2.15505 A10 2.11071 0.00001 0.00000 0.00010 0.00010 2.11081 A11 2.09217 0.00000 0.00000 0.00011 0.00011 2.09228 A12 2.08028 0.00000 0.00000 -0.00021 -0.00021 2.08007 A13 2.10309 0.00000 0.00000 0.00000 0.00000 2.10308 A14 2.08650 0.00001 0.00000 0.00001 0.00001 2.08651 A15 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09358 A16 2.08379 0.00000 0.00000 -0.00004 -0.00004 2.08375 A17 2.10059 0.00000 0.00000 0.00005 0.00005 2.10064 A18 2.09880 0.00000 0.00000 -0.00001 -0.00001 2.09878 A19 2.22721 0.00007 0.00000 0.00072 0.00072 2.22793 A20 2.00393 0.00001 0.00000 -0.00003 -0.00003 2.00389 A21 2.05205 -0.00007 0.00000 -0.00069 -0.00069 2.05136 A22 2.15939 -0.00010 0.00000 -0.00110 -0.00114 2.15825 A23 2.09127 0.00020 0.00000 -0.00165 -0.00169 2.08957 A24 2.02636 0.00018 0.00000 0.00096 0.00092 2.02728 A25 2.16018 -0.00007 0.00000 -0.00051 -0.00056 2.15962 A26 2.02579 0.00016 0.00000 0.00061 0.00056 2.02635 A27 2.09097 0.00017 0.00000 -0.00193 -0.00197 2.08900 A28 2.22657 0.00003 0.00000 0.00038 0.00038 2.22694 A29 2.05220 -0.00005 0.00000 -0.00051 -0.00051 2.05169 A30 2.00441 0.00003 0.00000 0.00014 0.00014 2.00455 A31 2.15435 -0.00002 0.00000 0.00001 0.00001 2.15436 A32 2.07400 0.00003 0.00000 0.00015 0.00015 2.07415 A33 2.05483 -0.00001 0.00000 -0.00017 -0.00017 2.05467 A34 2.11087 0.00001 0.00000 0.00010 0.00010 2.11097 A35 2.09206 -0.00001 0.00000 -0.00006 -0.00006 2.09200 A36 2.08022 0.00000 0.00000 -0.00004 -0.00004 2.08018 A37 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09371 0.00000 0.00000 0.00001 0.00001 2.09371 A40 2.08373 0.00000 0.00000 -0.00003 -0.00003 2.08370 A41 2.09891 -0.00001 0.00000 0.00005 0.00005 2.09895 A42 2.10054 0.00000 0.00000 -0.00002 -0.00002 2.10052 A43 2.09617 0.00001 0.00000 0.00007 0.00007 2.09624 A44 2.09729 0.00000 0.00000 -0.00009 -0.00009 2.09720 A45 2.08973 0.00000 0.00000 0.00002 0.00002 2.08975 A46 2.11777 -0.00001 0.00000 0.00003 0.00003 2.11781 A47 2.07637 0.00000 0.00000 -0.00005 -0.00005 2.07632 A48 2.08904 0.00001 0.00000 0.00001 0.00001 2.08905 D1 -0.00290 0.00001 0.00000 0.00055 0.00055 -0.00235 D2 -3.14146 0.00000 0.00000 -0.00037 -0.00037 3.14135 D3 3.14008 0.00000 0.00000 0.00046 0.00046 3.14054 D4 0.00152 0.00000 0.00000 -0.00047 -0.00047 0.00105 D5 -0.00095 0.00000 0.00000 0.00023 0.00023 -0.00072 D6 -3.13965 0.00000 0.00000 -0.00010 -0.00010 -3.13975 D7 3.13925 0.00000 0.00000 0.00032 0.00032 3.13957 D8 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D9 0.00556 -0.00001 0.00000 -0.00105 -0.00105 0.00451 D10 -3.13499 -0.00002 0.00000 -0.00170 -0.00170 -3.13669 D11 -3.13904 0.00000 0.00000 -0.00013 -0.00013 -3.13918 D12 0.00359 -0.00001 0.00000 -0.00078 -0.00078 0.00281 D13 -0.00452 0.00000 0.00000 0.00080 0.00080 -0.00373 D14 3.12865 0.00001 0.00000 0.00169 0.00169 3.13034 D15 3.13598 0.00002 0.00000 0.00147 0.00147 3.13745 D16 -0.01403 0.00002 0.00000 0.00237 0.00237 -0.01167 D17 3.05934 0.00001 0.00000 0.01186 0.01186 3.07121 D18 -0.08525 0.00007 0.00000 0.01139 0.01139 -0.07386 D19 -0.08115 0.00000 0.00000 0.01118 0.01118 -0.06997 D20 3.05744 0.00006 0.00000 0.01071 0.01071 3.06815 D21 0.00085 0.00000 0.00000 -0.00005 -0.00005 0.00080 D22 3.13940 0.00000 0.00000 0.00019 0.00019 3.13960 D23 -3.13238 -0.00001 0.00000 -0.00094 -0.00094 -3.13332 D24 0.00618 0.00000 0.00000 -0.00070 -0.00070 0.00548 D25 0.00196 0.00000 0.00000 -0.00048 -0.00048 0.00148 D26 3.14066 0.00000 0.00000 -0.00015 -0.00015 3.14051 D27 -3.13658 0.00000 0.00000 -0.00072 -0.00072 -3.13730 D28 0.00212 0.00000 0.00000 -0.00039 -0.00039 0.00173 D29 -3.06773 -0.00137 0.00000 0.00809 0.00809 -3.05964 D30 -0.04997 0.00135 0.00000 -0.00975 -0.00974 -0.05971 D31 0.07694 -0.00143 0.00000 0.00857 0.00856 0.08551 D32 3.09470 0.00128 0.00000 -0.00927 -0.00926 3.08543 D33 2.63894 0.00593 0.00000 0.00000 0.00000 2.63894 D34 -0.38224 0.00330 0.00000 0.01777 0.01777 -0.36447 D35 -0.38303 0.00330 0.00000 0.01740 0.01741 -0.36563 D36 2.87897 0.00068 0.00000 0.03517 0.03518 2.91415 D37 -3.06785 -0.00137 0.00000 0.00841 0.00840 -3.05944 D38 0.07610 -0.00143 0.00000 0.00880 0.00879 0.08489 D39 -0.05093 0.00135 0.00000 -0.00981 -0.00980 -0.06073 D40 3.09302 0.00128 0.00000 -0.00943 -0.00942 3.08360 D41 -0.09170 0.00000 0.00000 0.01126 0.01126 -0.08044 D42 3.04923 0.00001 0.00000 0.01168 0.01168 3.06091 D43 3.04759 0.00006 0.00000 0.01088 0.01088 3.05848 D44 -0.09467 0.00007 0.00000 0.01131 0.01131 -0.08336 D45 3.13583 0.00001 0.00000 0.00106 0.00106 3.13689 D46 -0.01510 0.00002 0.00000 0.00223 0.00223 -0.01287 D47 -0.00510 0.00000 0.00000 0.00064 0.00064 -0.00445 D48 3.12715 0.00001 0.00000 0.00181 0.00181 3.12896 D49 -3.13476 -0.00002 0.00000 -0.00112 -0.00112 -3.13587 D50 0.00365 -0.00001 0.00000 -0.00077 -0.00077 0.00288 D51 0.00621 -0.00001 0.00000 -0.00072 -0.00072 0.00549 D52 -3.13857 0.00000 0.00000 -0.00037 -0.00037 -3.13894 D53 0.00097 0.00000 0.00000 -0.00009 -0.00009 0.00088 D54 3.13933 0.00000 0.00000 0.00039 0.00039 3.13972 D55 -3.13134 -0.00001 0.00000 -0.00125 -0.00125 -3.13259 D56 0.00702 -0.00001 0.00000 -0.00077 -0.00077 0.00625 D57 0.00224 0.00000 0.00000 -0.00041 -0.00041 0.00183 D58 3.14062 0.00000 0.00000 0.00004 0.00004 3.14066 D59 -3.13611 0.00000 0.00000 -0.00089 -0.00089 -3.13700 D60 0.00227 0.00000 0.00000 -0.00044 -0.00044 0.00183 D61 -0.00116 0.00000 0.00000 0.00034 0.00034 -0.00082 D62 3.13895 0.00000 0.00000 0.00043 0.00043 3.13938 D63 -3.13954 0.00000 0.00000 -0.00011 -0.00011 -3.13965 D64 0.00058 0.00000 0.00000 -0.00002 -0.00002 0.00056 D65 -0.00316 0.00000 0.00000 0.00024 0.00024 -0.00292 D66 -3.14155 0.00000 0.00000 -0.00011 -0.00011 3.14153 D67 3.13991 0.00000 0.00000 0.00015 0.00015 3.14005 D68 0.00152 0.00000 0.00000 -0.00020 -0.00020 0.00132 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.084760 0.001800 NO RMS Displacement 0.020638 0.001200 NO Predicted change in Energy=-2.398961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924326 1.179852 -0.255311 2 6 0 0.994588 1.406138 1.117542 3 6 0 1.343859 0.376898 2.012772 4 6 0 1.626843 -0.894129 1.472630 5 6 0 1.557679 -1.120214 0.101938 6 6 0 1.205353 -0.085982 -0.771143 7 1 0 1.153530 -0.266788 -1.841278 8 1 0 1.782342 -2.108762 -0.290326 9 1 0 1.910198 -1.710679 2.130368 10 6 0 1.394601 0.674943 3.444389 11 6 0 1.632699 -0.186521 4.459855 12 6 0 1.566744 0.183472 5.858536 13 6 0 1.245586 -0.679432 6.849606 14 6 0 1.061694 -0.379211 8.269913 15 6 0 1.293748 0.892865 8.831315 16 6 0 1.096872 1.122323 10.189017 17 6 0 0.663821 0.090260 11.027681 18 6 0 0.431931 -1.176719 10.490742 19 6 0 0.630378 -1.406490 9.131007 20 1 0 0.447648 -2.396705 8.719560 21 1 0 0.097156 -1.988409 11.131386 22 1 0 0.512071 0.273437 12.087867 23 1 0 1.284448 2.111744 10.598174 24 1 0 1.638508 1.707435 8.201038 25 1 0 1.104993 -1.727054 6.580567 26 1 0 1.661961 1.246724 6.078280 27 1 0 1.759366 -1.248332 4.249255 28 1 0 1.220252 1.720681 3.700713 29 1 0 0.774425 2.395439 1.512557 30 1 0 0.651057 1.993216 -0.922452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393151 0.000000 3 C 2.442323 1.408105 0.000000 4 C 2.789392 2.411859 1.409732 0.000000 5 C 2.412274 2.780464 2.436872 1.390933 0.000000 6 C 1.395490 2.416190 2.825531 2.421833 1.398586 7 H 2.158840 3.402729 3.912065 3.405814 2.160500 8 H 3.398881 3.867450 3.416874 2.146514 1.087001 9 H 3.875381 3.402750 2.166229 1.086123 2.141833 10 C 3.763492 2.471613 1.463193 2.530565 3.797520 11 C 4.959996 3.756968 2.527665 3.069896 4.457449 12 C 6.227728 4.929431 3.857070 4.516747 5.902380 13 C 7.351190 6.104848 4.951814 5.394750 6.769248 14 C 8.667699 7.372136 6.308973 6.840146 8.216502 15 C 9.098660 7.736616 6.838221 7.579878 8.962375 16 C 10.445912 9.076490 8.213869 8.962274 10.343620 17 C 11.338474 10.002589 9.045065 9.653778 11.028875 18 C 11.012426 9.738819 8.667255 9.101319 10.449772 19 C 9.740561 8.500538 7.372842 7.739909 9.081075 20 H 9.673019 8.517713 7.312803 7.494414 8.782085 21 H 11.848163 10.611570 9.502530 9.840171 11.159553 22 H 12.383279 11.039197 10.109902 10.737280 12.111897 23 H 10.899370 9.511271 8.759130 9.613952 10.985954 24 H 8.502838 7.119082 6.336544 7.213858 8.578902 25 H 7.430476 6.298708 5.034722 5.201645 6.522715 26 H 6.376751 5.007965 4.169670 5.079026 6.428836 27 H 5.185025 4.175970 2.795689 2.802262 4.154194 28 H 4.003773 2.612017 2.161060 3.459322 4.597361 29 H 2.150693 1.087762 2.156149 3.398452 3.868223 30 H 1.086883 2.150407 3.421695 3.876253 3.400704 6 7 8 9 10 6 C 0.000000 7 H 1.086538 0.000000 8 H 2.157716 2.488719 0.000000 9 H 3.399296 4.293174 2.456537 0.000000 10 C 4.287835 5.374313 4.674125 2.771946 0.000000 11 C 5.249388 6.319836 5.126561 2.797602 1.352769 12 C 6.644987 7.724028 6.565768 4.195832 2.469672 13 C 7.643927 8.701162 7.301351 4.876104 3.667703 14 C 9.046951 10.112233 8.762897 6.339304 4.950531 15 C 9.652624 10.736326 9.615238 7.215340 5.392275 16 C 11.027097 12.110361 10.987557 8.580747 6.766003 17 C 11.812560 12.883222 11.583784 9.162915 7.640825 18 C 11.340985 12.386581 10.905216 8.506834 7.348910 19 C 10.006343 11.043715 9.517442 7.123160 6.103607 20 H 9.797296 10.796579 9.112758 6.784330 6.177312 21 H 12.104443 13.128973 11.545988 9.185999 8.238127 22 H 12.882700 13.954368 12.669180 10.249061 8.697688 23 H 11.580053 12.665486 11.688456 9.311617 7.297477 24 H 9.159913 10.246018 9.310602 6.972113 4.873525 25 H 7.533315 8.547644 6.914743 4.522488 3.960944 26 H 6.992796 8.078900 7.199508 4.939015 2.708468 27 H 5.182894 6.198795 4.620461 2.173982 2.116566 28 H 4.823044 5.887967 5.559584 3.836176 1.090719 29 H 3.399770 4.298765 4.955210 4.304867 2.660207 30 H 2.157128 2.490851 4.301815 4.962256 4.621687 11 12 13 14 15 11 C 0.000000 12 C 1.448293 0.000000 13 C 2.470572 1.352763 0.000000 14 C 3.857423 2.527139 1.463291 0.000000 15 C 4.515486 3.068416 2.530139 1.409680 0.000000 16 C 5.901142 4.455927 3.797381 2.436966 1.390959 17 C 6.644672 5.248240 4.288028 2.825595 2.421777 18 C 6.228477 4.959360 3.763933 2.442274 2.789194 19 C 4.930784 3.756837 2.472222 1.408125 2.411826 20 H 4.943111 4.011877 2.661289 2.156274 3.398477 21 H 7.079126 5.888948 4.622332 3.421678 3.876067 22 H 7.723596 6.318623 5.374512 3.912136 3.405854 23 H 6.563708 5.124656 4.673750 3.416911 2.146520 24 H 4.193274 2.795520 2.770901 2.165998 1.086109 25 H 2.673787 2.093957 1.090715 2.161584 3.459114 26 H 2.162024 1.089889 2.116221 2.794144 2.800000 27 H 1.089881 2.162626 2.710986 4.172267 5.079054 28 H 2.093759 2.671940 3.959383 5.031131 5.197476 29 H 4.011199 4.940455 6.177453 7.310477 7.489435 30 H 5.889321 7.077813 8.240231 9.502452 9.836655 16 17 18 19 20 16 C 0.000000 17 C 1.398587 0.000000 18 C 2.412215 1.395462 0.000000 19 C 2.780629 2.416351 1.393218 0.000000 20 H 3.868379 3.399875 2.150743 1.087752 0.000000 21 H 3.400610 2.157019 1.086895 2.150459 2.471125 22 H 2.160609 1.086543 2.158746 3.402819 4.298756 23 H 1.086991 2.157789 3.398870 3.867604 4.955355 24 H 2.141911 3.399290 3.875166 3.402601 4.304762 25 H 4.597818 4.824322 4.005664 2.613955 2.335771 26 H 4.151260 5.179794 5.182265 4.174069 4.661062 27 H 6.429594 6.995649 6.381486 5.013095 4.798228 28 H 6.517004 7.526775 7.424343 6.294064 6.537478 29 H 8.775292 9.790999 9.668786 8.515644 8.660966 30 H 11.154458 12.100705 11.847257 10.612750 10.596281 21 22 23 24 25 21 H 0.000000 22 H 2.490574 0.000000 23 H 4.301771 2.489001 0.000000 24 H 4.962052 4.293326 2.456641 0.000000 25 H 4.668404 5.889302 5.559653 3.834877 0.000000 26 H 6.200692 6.195536 4.617382 2.172305 3.066898 27 H 7.118594 8.081792 7.198919 4.936371 2.468278 28 H 8.380549 8.540514 6.908836 4.519739 4.493743 29 H 10.592389 10.789296 9.104342 6.779069 6.541327 30 H 12.706500 13.124227 11.538633 9.181220 8.386999 26 27 28 29 30 26 H 0.000000 27 H 3.095178 0.000000 28 H 2.464258 3.067015 0.000000 29 H 4.790939 4.662263 2.332828 0.000000 30 H 7.112624 6.203429 4.666038 2.471087 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4480795 0.1452423 0.1387326 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.8205814950 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001682 0.000129 0.000108 Rot= 1.000000 -0.000007 -0.000004 0.000022 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114023241 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008630 -0.000006847 -0.000010943 2 6 0.000017793 0.000007337 0.000000225 3 6 0.000011358 -0.000010670 -0.000019496 4 6 -0.000007691 0.000000784 0.000016496 5 6 0.000007812 0.000007807 -0.000015123 6 6 0.000002955 0.000004662 0.000005570 7 1 -0.000005966 0.000001699 -0.000001742 8 1 -0.000004177 0.000001055 0.000001250 9 1 -0.000004089 0.000005226 0.000006235 10 6 0.005833034 0.001437423 -0.000093009 11 6 -0.005828896 -0.003003012 0.000535032 12 6 -0.005813999 0.002954933 -0.001060342 13 6 0.005814750 -0.001393607 0.000640222 14 6 0.000022002 -0.000010226 0.000009659 15 6 -0.000021301 -0.000003115 0.000001033 16 6 -0.000002193 -0.000004167 -0.000001510 17 6 -0.000001988 0.000012605 -0.000000706 18 6 0.000007702 -0.000007464 0.000002437 19 6 -0.000008718 0.000013645 -0.000014739 20 1 -0.000001064 -0.000003757 -0.000001740 21 1 0.000001328 -0.000002684 -0.000006739 22 1 -0.000000980 0.000007235 -0.000002484 23 1 0.000007710 0.000000829 0.000003500 24 1 0.000005359 0.000002342 0.000006985 25 1 -0.000011326 -0.000003917 0.000000153 26 1 -0.000000857 -0.000012398 0.000047145 27 1 -0.000001519 0.000012938 -0.000044999 28 1 -0.000007958 -0.000002321 0.000002258 29 1 -0.000001210 -0.000004776 -0.000001147 30 1 0.000000759 -0.000001559 -0.000003480 ------------------------------------------------------------------- Cartesian Forces: Max 0.005833034 RMS 0.001330040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006295749 RMS 0.000739953 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-05 DEPred=-2.40D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 9.9379D-01 1.7967D-01 Trust test= 9.87D-01 RLast= 5.99D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00159 0.01579 0.01786 0.01885 Eigenvalues --- 0.02011 0.02036 0.02056 0.02073 0.02106 Eigenvalues --- 0.02137 0.02146 0.02162 0.02177 0.02261 Eigenvalues --- 0.02317 0.02339 0.02390 0.02469 0.02553 Eigenvalues --- 0.02607 0.02677 0.02697 0.02742 0.02840 Eigenvalues --- 0.02899 0.12053 0.12501 0.12796 0.13458 Eigenvalues --- 0.14139 0.14645 0.14998 0.15531 0.15740 Eigenvalues --- 0.15917 0.15942 0.15969 0.16010 0.16025 Eigenvalues --- 0.16588 0.17386 0.20407 0.21040 0.21641 Eigenvalues --- 0.21819 0.21960 0.22298 0.22583 0.23381 Eigenvalues --- 0.24706 0.25593 0.33398 0.34165 0.34630 Eigenvalues --- 0.34853 0.34995 0.35054 0.35084 0.35130 Eigenvalues --- 0.35152 0.35178 0.35190 0.35208 0.35227 Eigenvalues --- 0.35273 0.35397 0.35498 0.36853 0.38114 Eigenvalues --- 0.39321 0.41713 0.42049 0.42395 0.42467 Eigenvalues --- 0.44673 0.45441 0.45821 0.46914 0.47292 Eigenvalues --- 0.48037 0.56735 0.598871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30174033D-07 EMin= 1.46501253D-03 Quartic linear search produced a step of -0.00876. Iteration 1 RMS(Cart)= 0.00080559 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 0.00001 0.00000 0.00002 0.00002 2.63269 R2 2.63709 -0.00001 0.00000 -0.00002 -0.00002 2.63707 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66093 0.00001 0.00000 0.00002 0.00002 2.66095 R5 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R6 2.66401 -0.00002 0.00000 -0.00003 -0.00003 2.66398 R7 2.76503 0.00002 0.00001 0.00006 0.00006 2.76510 R8 2.62848 0.00001 0.00000 0.00003 0.00003 2.62851 R9 2.05248 0.00000 0.00000 -0.00001 -0.00001 2.05247 R10 2.64294 0.00000 0.00000 -0.00001 -0.00001 2.64294 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55636 -0.00002 -0.00001 -0.00002 -0.00003 2.55633 R14 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R15 2.73688 0.00003 0.00003 0.00002 0.00004 2.73692 R16 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R17 2.55635 -0.00003 -0.00001 -0.00003 -0.00003 2.55632 R18 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R19 2.76522 0.00000 0.00001 -0.00001 0.00000 2.76521 R20 2.06115 0.00001 0.00000 0.00001 0.00001 2.06117 R21 2.66391 0.00000 0.00000 0.00000 0.00000 2.66391 R22 2.66097 -0.00002 0.00000 -0.00003 -0.00004 2.66094 R23 2.62853 -0.00001 0.00000 -0.00001 -0.00001 2.62852 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64295 -0.00001 0.00000 -0.00002 -0.00002 2.64292 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63704 0.00001 0.00000 0.00003 0.00003 2.63707 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63280 0.00000 0.00000 0.00000 0.00000 2.63280 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05555 0.00000 0.00000 0.00001 0.00001 2.05557 A1 2.09605 0.00000 0.00000 -0.00001 -0.00001 2.09604 A2 2.08978 0.00001 0.00000 0.00003 0.00003 2.08981 A3 2.09735 0.00000 0.00000 -0.00002 -0.00002 2.09733 A4 2.11799 0.00000 0.00000 0.00001 0.00001 2.11800 A5 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A6 2.07614 0.00000 0.00000 -0.00001 -0.00001 2.07613 A7 2.05468 0.00000 0.00000 -0.00001 0.00000 2.05467 A8 2.07346 0.00001 0.00000 0.00002 0.00002 2.07348 A9 2.15505 -0.00001 0.00000 -0.00001 -0.00002 2.15503 A10 2.11081 0.00000 0.00000 -0.00001 -0.00001 2.11080 A11 2.09228 -0.00001 0.00000 -0.00004 -0.00004 2.09224 A12 2.08007 0.00001 0.00000 0.00005 0.00005 2.08012 A13 2.10308 0.00000 0.00000 0.00001 0.00001 2.10309 A14 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08651 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08375 0.00000 0.00000 0.00000 0.00000 2.08376 A17 2.10064 0.00000 0.00000 -0.00002 -0.00002 2.10062 A18 2.09878 0.00000 0.00000 0.00002 0.00002 2.09881 A19 2.22793 0.00000 -0.00001 0.00004 0.00003 2.22796 A20 2.00389 0.00000 0.00000 -0.00003 -0.00003 2.00387 A21 2.05136 0.00000 0.00001 -0.00002 -0.00001 2.05135 A22 2.15825 0.00012 0.00001 0.00004 0.00005 2.15830 A23 2.08957 0.00032 0.00001 -0.00034 -0.00033 2.08924 A24 2.02728 -0.00007 -0.00001 0.00032 0.00031 2.02759 A25 2.15962 0.00009 0.00000 -0.00008 -0.00008 2.15954 A26 2.02635 -0.00005 0.00000 0.00040 0.00040 2.02675 A27 2.08900 0.00033 0.00002 -0.00028 -0.00027 2.08873 A28 2.22694 0.00000 0.00000 0.00004 0.00004 2.22698 A29 2.05169 0.00000 0.00000 0.00002 0.00002 2.05171 A30 2.00455 0.00000 0.00000 -0.00006 -0.00006 2.00449 A31 2.15436 0.00001 0.00000 0.00008 0.00008 2.15444 A32 2.07415 -0.00001 0.00000 -0.00007 -0.00008 2.07408 A33 2.05467 0.00000 0.00000 -0.00001 0.00000 2.05466 A34 2.11097 0.00000 0.00000 0.00001 0.00001 2.11098 A35 2.09200 0.00001 0.00000 0.00006 0.00006 2.09206 A36 2.08018 -0.00001 0.00000 -0.00007 -0.00007 2.08011 A37 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A38 2.08650 0.00000 0.00000 0.00001 0.00001 2.08651 A39 2.09371 0.00000 0.00000 -0.00001 -0.00001 2.09370 A40 2.08370 0.00000 0.00000 -0.00001 -0.00001 2.08369 A41 2.09895 -0.00001 0.00000 -0.00004 -0.00004 2.09891 A42 2.10052 0.00001 0.00000 0.00005 0.00005 2.10057 A43 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A44 2.09720 0.00001 0.00000 0.00004 0.00004 2.09724 A45 2.08975 -0.00001 0.00000 -0.00004 -0.00004 2.08971 A46 2.11781 0.00000 0.00000 0.00001 0.00001 2.11781 A47 2.07632 0.00000 0.00000 -0.00001 -0.00001 2.07631 A48 2.08905 0.00000 0.00000 0.00000 0.00000 2.08906 D1 -0.00235 0.00000 0.00000 -0.00021 -0.00021 -0.00256 D2 3.14135 0.00000 0.00000 0.00009 0.00010 3.14145 D3 3.14054 0.00000 0.00000 -0.00020 -0.00020 3.14033 D4 0.00105 0.00000 0.00000 0.00010 0.00011 0.00116 D5 -0.00072 0.00000 0.00000 0.00007 0.00006 -0.00066 D6 -3.13975 0.00000 0.00000 -0.00008 -0.00008 -3.13982 D7 3.13957 0.00000 0.00000 0.00006 0.00005 3.13963 D8 0.00055 0.00000 0.00000 -0.00009 -0.00009 0.00046 D9 0.00451 0.00000 0.00001 0.00015 0.00016 0.00467 D10 -3.13669 0.00001 0.00001 0.00031 0.00033 -3.13636 D11 -3.13918 0.00000 0.00000 -0.00015 -0.00015 -3.13932 D12 0.00281 0.00000 0.00001 0.00001 0.00002 0.00283 D13 -0.00373 0.00000 -0.00001 0.00005 0.00004 -0.00368 D14 3.13034 0.00000 -0.00001 0.00015 0.00014 3.13048 D15 3.13745 0.00000 -0.00001 -0.00012 -0.00013 3.13732 D16 -0.01167 0.00000 -0.00002 -0.00002 -0.00004 -0.01170 D17 3.07121 0.00000 -0.00010 0.00071 0.00061 3.07181 D18 -0.07386 0.00000 -0.00010 0.00082 0.00072 -0.07314 D19 -0.06997 0.00000 -0.00010 0.00088 0.00078 -0.06918 D20 3.06815 0.00001 -0.00009 0.00099 0.00090 3.06905 D21 0.00080 0.00000 0.00000 -0.00019 -0.00019 0.00061 D22 3.13960 0.00000 0.00000 0.00008 0.00008 3.13968 D23 -3.13332 -0.00001 0.00001 -0.00029 -0.00028 -3.13360 D24 0.00548 0.00000 0.00001 -0.00002 -0.00001 0.00546 D25 0.00148 0.00000 0.00000 0.00013 0.00013 0.00162 D26 3.14051 0.00001 0.00000 0.00028 0.00028 3.14079 D27 -3.13730 0.00000 0.00001 -0.00014 -0.00014 -3.13744 D28 0.00173 0.00000 0.00000 0.00000 0.00001 0.00173 D29 -3.05964 -0.00159 -0.00007 -0.00010 -0.00017 -3.05981 D30 -0.05971 0.00159 0.00009 0.00005 0.00014 -0.05958 D31 0.08551 -0.00159 -0.00007 -0.00021 -0.00028 0.08522 D32 3.08543 0.00158 0.00008 -0.00006 0.00002 3.08546 D33 2.63894 0.00630 0.00000 0.00000 0.00000 2.63894 D34 -0.36447 0.00319 -0.00016 -0.00026 -0.00042 -0.36489 D35 -0.36563 0.00319 -0.00015 -0.00010 -0.00025 -0.36588 D36 2.91415 0.00009 -0.00031 -0.00036 -0.00067 2.91348 D37 -3.05944 -0.00159 -0.00007 -0.00026 -0.00033 -3.05978 D38 0.08489 -0.00160 -0.00008 -0.00024 -0.00032 0.08457 D39 -0.06073 0.00159 0.00009 0.00006 0.00015 -0.06058 D40 3.08360 0.00158 0.00008 0.00008 0.00016 3.08377 D41 -0.08044 0.00000 -0.00010 0.00118 0.00108 -0.07935 D42 3.06091 0.00000 -0.00010 0.00102 0.00091 3.06182 D43 3.05848 0.00000 -0.00010 0.00116 0.00107 3.05954 D44 -0.08336 0.00000 -0.00010 0.00100 0.00090 -0.08246 D45 3.13689 0.00000 -0.00001 0.00002 0.00002 3.13691 D46 -0.01287 0.00000 -0.00002 -0.00010 -0.00012 -0.01299 D47 -0.00445 0.00000 -0.00001 0.00019 0.00018 -0.00427 D48 3.12896 0.00000 -0.00002 0.00006 0.00005 3.12901 D49 -3.13587 0.00000 0.00001 -0.00009 -0.00008 -3.13595 D50 0.00288 0.00000 0.00001 0.00011 0.00012 0.00300 D51 0.00549 0.00000 0.00001 -0.00024 -0.00023 0.00525 D52 -3.13894 0.00000 0.00000 -0.00004 -0.00004 -3.13898 D53 0.00088 0.00000 0.00000 -0.00010 -0.00010 0.00078 D54 3.13972 0.00000 0.00000 -0.00018 -0.00018 3.13954 D55 -3.13259 0.00000 0.00001 0.00002 0.00003 -3.13256 D56 0.00625 0.00000 0.00001 -0.00006 -0.00005 0.00620 D57 0.00183 0.00000 0.00000 0.00007 0.00007 0.00190 D58 3.14066 0.00000 0.00000 0.00004 0.00004 3.14070 D59 -3.13700 0.00000 0.00001 0.00015 0.00015 -3.13685 D60 0.00183 0.00000 0.00000 0.00012 0.00012 0.00195 D61 -0.00082 0.00000 0.00000 -0.00012 -0.00012 -0.00094 D62 3.13938 0.00000 0.00000 -0.00006 -0.00006 3.13932 D63 -3.13965 0.00000 0.00000 -0.00009 -0.00009 -3.13974 D64 0.00056 0.00000 0.00000 -0.00003 -0.00003 0.00053 D65 -0.00292 0.00000 0.00000 0.00021 0.00021 -0.00271 D66 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D67 3.14005 0.00000 0.00000 0.00015 0.00015 3.14020 D68 0.00132 0.00000 0.00000 -0.00005 -0.00005 0.00127 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003383 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-7.713593D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925224 1.179913 -0.255586 2 6 0 0.995580 1.406345 1.117247 3 6 0 1.343992 0.376966 2.012665 4 6 0 1.626206 -0.894301 1.472722 5 6 0 1.557177 -1.120471 0.102024 6 6 0 1.205542 -0.086147 -0.771221 7 1 0 1.153570 -0.267074 -1.841331 8 1 0 1.781161 -2.109233 -0.290081 9 1 0 1.908758 -1.710971 2.130651 10 6 0 1.394483 0.675068 3.444314 11 6 0 1.632415 -0.186312 4.459871 12 6 0 1.566417 0.183765 5.858551 13 6 0 1.245103 -0.679124 6.849562 14 6 0 1.061498 -0.379041 8.269932 15 6 0 1.292815 0.893158 8.831360 16 6 0 1.096247 1.122371 10.189143 17 6 0 0.664127 0.089970 11.027852 18 6 0 0.432942 -1.177139 10.490876 19 6 0 0.631025 -1.406633 9.131043 20 1 0 0.448837 -2.396942 8.719565 21 1 0 0.098946 -1.989144 11.131522 22 1 0 0.512593 0.273008 12.088091 23 1 0 1.283407 2.111855 10.598352 24 1 0 1.636879 1.708038 8.201105 25 1 0 1.104120 -1.726685 6.580457 26 1 0 1.662102 1.246881 6.078701 27 1 0 1.759219 -1.248043 4.249004 28 1 0 1.219959 1.720800 3.700554 29 1 0 0.775884 2.395797 1.512126 30 1 0 0.652449 1.993324 -0.922873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393160 0.000000 3 C 2.442346 1.408114 0.000000 4 C 2.789406 2.411850 1.409717 0.000000 5 C 2.412264 2.780444 2.436867 1.390947 0.000000 6 C 1.395480 2.416180 2.825538 2.421849 1.398581 7 H 2.158818 3.402716 3.912075 3.405840 2.160512 8 H 3.398867 3.867428 3.416861 2.146520 1.086998 9 H 3.875394 3.402725 2.166186 1.086120 2.141875 10 C 3.763554 2.471665 1.463227 2.530571 3.797544 11 C 4.960063 3.757027 2.527704 3.069909 4.457483 12 C 6.227851 4.929556 3.857155 4.516779 5.902434 13 C 7.351290 6.104988 4.951836 5.394622 6.769154 14 C 8.667951 7.372439 6.309100 6.840062 8.216456 15 C 9.098898 7.736875 6.838396 7.579954 8.962472 16 C 10.446288 9.076898 8.214122 8.962355 10.343731 17 C 11.338965 10.003139 9.045340 9.653750 11.028891 18 C 11.012924 9.739398 8.667486 9.101152 10.449659 19 C 9.740924 8.500981 7.372982 7.739687 9.080906 20 H 9.673375 8.518166 7.312891 7.494055 8.781789 21 H 11.848709 10.612210 9.502746 9.839899 11.159340 22 H 12.383825 11.039799 10.110205 10.737262 12.111927 23 H 10.899761 9.511674 8.759425 9.614135 10.986164 24 H 8.503000 7.119222 6.336744 7.214112 8.579157 25 H 7.430464 6.298755 5.034641 5.201383 6.522488 26 H 6.377356 5.008563 4.170203 5.079467 6.429311 27 H 5.184771 4.175742 2.795403 2.801886 4.153859 28 H 4.003808 2.612031 2.161075 3.459339 4.597387 29 H 2.150694 1.087755 2.156146 3.398433 3.868198 30 H 1.086884 2.150436 3.421729 3.876268 3.400686 6 7 8 9 10 6 C 0.000000 7 H 1.086541 0.000000 8 H 2.157709 2.488734 0.000000 9 H 3.399327 4.293226 2.456590 0.000000 10 C 4.287876 5.374357 4.674137 2.771890 0.000000 11 C 5.249436 6.319886 5.126577 2.797538 1.352754 12 C 6.645071 7.724110 6.565792 4.195767 2.469713 13 C 7.643920 8.701136 7.301169 4.875783 3.667678 14 C 9.047043 10.112302 8.762722 6.338979 4.950618 15 C 9.652782 10.736473 9.615274 7.215287 5.392417 16 C 11.027331 12.110580 10.987561 8.580635 6.766220 17 C 11.812801 12.883435 11.583603 9.162569 7.641061 18 C 11.341164 12.386721 10.904840 8.506255 7.349100 19 C 10.006427 11.043760 9.517039 7.122550 6.103707 20 H 9.797316 10.796551 9.112167 6.783488 6.177359 21 H 12.104596 13.129077 11.545444 9.185232 8.238301 22 H 12.882977 13.954617 12.668997 10.248710 8.697946 23 H 11.580348 12.665775 11.688597 9.311660 7.297736 24 H 9.160119 10.246227 9.310887 6.972371 4.873689 25 H 7.533181 8.547480 6.914406 4.521997 3.960823 26 H 6.993342 8.079453 7.199934 4.939314 2.708982 27 H 5.182588 6.198491 4.620110 2.173496 2.116345 28 H 4.823074 5.888000 5.559611 3.836156 1.090721 29 H 3.399754 4.298744 4.955182 4.304825 2.660249 30 H 2.157107 2.490800 4.301789 4.962270 4.621768 11 12 13 14 15 11 C 0.000000 12 C 1.448316 0.000000 13 C 2.470526 1.352746 0.000000 14 C 3.857416 2.527143 1.463288 0.000000 15 C 4.515583 3.068499 2.530192 1.409680 0.000000 16 C 5.901244 4.456014 3.797413 2.436968 1.390954 17 C 6.644719 5.248294 4.288024 2.825597 2.421763 18 C 6.228443 4.959361 3.763881 2.442260 2.789177 19 C 4.930702 3.756797 2.472149 1.408107 2.411808 20 H 4.942949 4.011787 2.661175 2.156258 3.398464 21 H 7.079030 5.888907 4.622230 3.421642 3.876047 22 H 7.723647 6.318677 5.374506 3.912135 3.405824 23 H 6.563865 5.124777 4.673806 3.416920 2.146526 24 H 4.193497 2.795699 2.771047 2.166034 1.086108 25 H 2.673711 2.093963 1.090723 2.161548 3.459154 26 H 2.162298 1.089880 2.116037 2.793894 2.799754 27 H 1.089870 2.162843 2.711252 4.172510 5.079395 28 H 2.093742 2.671977 3.959358 5.031268 5.197640 29 H 4.011251 4.940592 6.177664 7.310900 7.489748 30 H 5.889404 7.077963 8.240386 9.502795 9.836945 16 17 18 19 20 16 C 0.000000 17 C 1.398574 0.000000 18 C 2.412211 1.395477 0.000000 19 C 2.780623 2.416361 1.393216 0.000000 20 H 3.868380 3.399893 2.150748 1.087759 0.000000 21 H 3.400619 2.157057 1.086891 2.150428 2.471085 22 H 2.160572 1.086542 2.158789 3.402845 4.298799 23 H 1.086996 2.157775 3.398871 3.867603 4.955361 24 H 2.141865 3.399248 3.875148 3.402603 4.304778 25 H 4.597803 4.824226 4.005479 2.613761 2.335471 26 H 4.151076 5.179623 5.182085 4.173854 4.660861 27 H 6.429902 6.995876 6.381615 5.013211 4.798228 28 H 6.517300 7.527140 7.424683 6.294275 6.537653 29 H 8.775812 9.791750 9.669615 8.516300 8.661668 30 H 11.154928 12.101352 11.847941 10.613266 10.596816 21 22 23 24 25 21 H 0.000000 22 H 2.490675 0.000000 23 H 4.301791 2.488942 0.000000 24 H 4.962030 4.293250 2.456584 0.000000 25 H 4.668132 5.889203 5.559677 3.835056 0.000000 26 H 6.200510 6.195368 4.617233 2.172073 3.066790 27 H 7.118623 8.082015 7.199273 4.936850 2.468587 28 H 8.380909 8.540916 6.909165 4.519839 4.493596 29 H 10.593335 10.790116 9.104818 6.779142 6.541451 30 H 12.707276 13.124948 11.539098 9.181365 8.387039 26 27 28 29 30 26 H 0.000000 27 H 3.095459 0.000000 28 H 2.464887 3.066860 0.000000 29 H 4.791555 4.662083 2.332819 0.000000 30 H 7.113270 6.203202 4.666093 2.471121 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4484129 0.1452392 0.1387250 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.8173012512 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000103 -0.000017 -0.000033 Rot= 1.000000 0.000001 0.000005 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114023320 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002052 0.000000125 -0.000000819 2 6 -0.000003440 -0.000000627 0.000003172 3 6 0.000003910 -0.000003036 -0.000006011 4 6 -0.000000985 0.000002738 0.000002212 5 6 -0.000003602 -0.000001495 -0.000001282 6 6 0.000001634 -0.000000183 0.000001088 7 1 -0.000000207 0.000000024 -0.000000088 8 1 -0.000000318 -0.000000050 0.000000023 9 1 -0.000000221 -0.000000938 -0.000000516 10 6 0.005819168 0.001470529 -0.000107740 11 6 -0.005821785 -0.002968168 0.000504365 12 6 -0.005797728 0.002915412 -0.001043019 13 6 0.005804859 -0.001416065 0.000645715 14 6 -0.000001085 0.000002263 -0.000001469 15 6 -0.000000121 -0.000002928 0.000000073 16 6 0.000000980 0.000000487 -0.000001461 17 6 0.000000715 -0.000004828 0.000000910 18 6 -0.000002715 0.000003633 0.000004885 19 6 0.000002344 0.000000818 -0.000000529 20 1 -0.000001933 0.000000399 0.000001128 21 1 -0.000001663 -0.000000460 -0.000001072 22 1 -0.000000784 0.000000949 -0.000000331 23 1 0.000000556 -0.000000139 -0.000000689 24 1 0.000001385 0.000000749 0.000000434 25 1 -0.000002677 -0.000000045 0.000000754 26 1 -0.000002270 -0.000001029 0.000002242 27 1 -0.000002520 -0.000000263 -0.000000430 28 1 0.000001135 0.000000583 -0.000001624 29 1 0.000003077 0.000000886 -0.000000150 30 1 0.000002238 0.000000660 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821785 RMS 0.001326291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006294656 RMS 0.000739689 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.89D-08 DEPred=-7.71D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.95D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00154 0.01582 0.01771 0.01885 Eigenvalues --- 0.02011 0.02034 0.02056 0.02071 0.02106 Eigenvalues --- 0.02138 0.02150 0.02161 0.02177 0.02279 Eigenvalues --- 0.02337 0.02357 0.02395 0.02505 0.02570 Eigenvalues --- 0.02611 0.02675 0.02709 0.02737 0.02839 Eigenvalues --- 0.02899 0.12041 0.12291 0.12731 0.13487 Eigenvalues --- 0.13986 0.14599 0.15041 0.15557 0.15763 Eigenvalues --- 0.15911 0.15946 0.15971 0.16011 0.16048 Eigenvalues --- 0.16596 0.17256 0.20374 0.21039 0.21638 Eigenvalues --- 0.21823 0.21961 0.22312 0.22585 0.23446 Eigenvalues --- 0.24706 0.25583 0.33390 0.34010 0.34591 Eigenvalues --- 0.34850 0.34995 0.35052 0.35085 0.35130 Eigenvalues --- 0.35152 0.35178 0.35190 0.35209 0.35228 Eigenvalues --- 0.35271 0.35397 0.35508 0.36634 0.38123 Eigenvalues --- 0.39323 0.41742 0.42035 0.42395 0.42471 Eigenvalues --- 0.44665 0.45443 0.45825 0.46914 0.47441 Eigenvalues --- 0.48126 0.56743 0.598141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54305401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02453 -0.02453 Iteration 1 RMS(Cart)= 0.00055603 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00000 0.00000 0.00000 0.00000 2.63269 R2 2.63707 0.00000 0.00000 0.00000 0.00000 2.63708 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66095 0.00000 0.00000 0.00000 0.00000 2.66095 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66398 0.00000 0.00000 0.00000 0.00000 2.66398 R7 2.76510 0.00000 0.00000 0.00001 0.00001 2.76511 R8 2.62851 0.00000 0.00000 0.00000 0.00000 2.62851 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.64294 0.00000 0.00000 0.00000 0.00000 2.64293 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55633 0.00000 0.00000 -0.00001 -0.00001 2.55633 R14 2.06116 0.00000 0.00000 0.00000 0.00000 2.06117 R15 2.73692 0.00000 0.00000 0.00001 0.00001 2.73693 R16 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R17 2.55632 0.00000 0.00000 0.00000 0.00000 2.55632 R18 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R19 2.76521 0.00000 0.00000 0.00000 0.00000 2.76522 R20 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R21 2.66391 0.00000 0.00000 0.00000 0.00000 2.66391 R22 2.66094 0.00000 0.00000 0.00000 0.00000 2.66094 R23 2.62852 0.00000 0.00000 0.00000 0.00000 2.62852 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64292 0.00000 0.00000 0.00001 0.00001 2.64293 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63707 0.00000 0.00000 -0.00001 -0.00001 2.63706 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63280 0.00000 0.00000 0.00001 0.00001 2.63280 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A3 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A4 2.11800 0.00000 0.00000 0.00000 0.00000 2.11800 A5 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A6 2.07613 0.00000 0.00000 0.00000 0.00000 2.07613 A7 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A8 2.07348 0.00000 0.00000 -0.00002 -0.00002 2.07346 A9 2.15503 0.00000 0.00000 0.00001 0.00001 2.15505 A10 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A11 2.09224 0.00000 0.00000 0.00001 0.00001 2.09225 A12 2.08012 0.00000 0.00000 -0.00001 -0.00001 2.08011 A13 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09359 A16 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A17 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A18 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A19 2.22796 0.00000 0.00000 0.00001 0.00001 2.22797 A20 2.00387 0.00000 0.00000 -0.00002 -0.00002 2.00385 A21 2.05135 0.00000 0.00000 0.00001 0.00001 2.05136 A22 2.15830 0.00011 0.00000 0.00002 0.00002 2.15831 A23 2.08924 0.00036 -0.00001 0.00000 -0.00001 2.08923 A24 2.02759 -0.00011 0.00001 -0.00002 -0.00001 2.02758 A25 2.15954 0.00011 0.00000 -0.00001 -0.00001 2.15953 A26 2.02675 -0.00011 0.00001 0.00001 0.00002 2.02677 A27 2.08873 0.00037 -0.00001 0.00000 -0.00001 2.08872 A28 2.22698 0.00000 0.00000 0.00001 0.00001 2.22699 A29 2.05171 0.00000 0.00000 0.00000 0.00000 2.05172 A30 2.00449 0.00000 0.00000 -0.00002 -0.00002 2.00447 A31 2.15444 0.00000 0.00000 0.00001 0.00001 2.15445 A32 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A33 2.05466 0.00000 0.00000 -0.00001 -0.00001 2.05465 A34 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A35 2.09206 0.00000 0.00000 0.00001 0.00001 2.09207 A36 2.08011 0.00000 0.00000 -0.00001 -0.00001 2.08010 A37 2.10297 0.00000 0.00000 0.00001 0.00001 2.10298 A38 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08650 A39 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A40 2.08369 0.00000 0.00000 -0.00001 -0.00001 2.08369 A41 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A42 2.10057 0.00000 0.00000 0.00001 0.00001 2.10058 A43 2.09624 0.00000 0.00000 0.00000 0.00000 2.09623 A44 2.09724 0.00000 0.00000 0.00001 0.00001 2.09726 A45 2.08971 0.00000 0.00000 -0.00001 -0.00001 2.08970 A46 2.11781 0.00000 0.00000 0.00001 0.00001 2.11783 A47 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A48 2.08906 0.00000 0.00000 -0.00001 -0.00001 2.08904 D1 -0.00256 0.00000 -0.00001 0.00007 0.00006 -0.00250 D2 3.14145 0.00000 0.00000 -0.00003 -0.00003 3.14142 D3 3.14033 0.00000 0.00000 0.00007 0.00006 3.14040 D4 0.00116 0.00000 0.00000 -0.00003 -0.00003 0.00113 D5 -0.00066 0.00000 0.00000 -0.00001 -0.00001 -0.00066 D6 -3.13982 0.00000 0.00000 -0.00002 -0.00002 -3.13985 D7 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13962 D8 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D9 0.00467 0.00000 0.00000 -0.00008 -0.00007 0.00459 D10 -3.13636 0.00000 0.00001 -0.00006 -0.00006 -3.13642 D11 -3.13932 0.00000 0.00000 0.00002 0.00002 -3.13931 D12 0.00283 0.00000 0.00000 0.00003 0.00004 0.00287 D13 -0.00368 0.00000 0.00000 0.00003 0.00003 -0.00365 D14 3.13048 0.00000 0.00000 0.00006 0.00006 3.13054 D15 3.13732 0.00000 0.00000 0.00002 0.00001 3.13733 D16 -0.01170 0.00000 0.00000 0.00004 0.00004 -0.01166 D17 3.07181 0.00000 0.00001 0.00049 0.00050 3.07232 D18 -0.07314 0.00000 0.00002 0.00040 0.00042 -0.07272 D19 -0.06918 0.00000 0.00002 0.00050 0.00052 -0.06866 D20 3.06905 0.00000 0.00002 0.00042 0.00044 3.06948 D21 0.00061 0.00000 0.00000 0.00003 0.00002 0.00063 D22 3.13968 0.00000 0.00000 -0.00001 -0.00001 3.13967 D23 -3.13360 0.00000 -0.00001 0.00000 -0.00001 -3.13361 D24 0.00546 0.00000 0.00000 -0.00003 -0.00004 0.00543 D25 0.00162 0.00000 0.00000 -0.00004 -0.00004 0.00158 D26 3.14079 0.00000 0.00001 -0.00003 -0.00002 3.14077 D27 -3.13744 0.00000 0.00000 0.00000 -0.00001 -3.13744 D28 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D29 -3.05981 -0.00158 0.00000 0.00000 0.00000 -3.05981 D30 -0.05958 0.00158 0.00000 -0.00003 -0.00003 -0.05961 D31 0.08522 -0.00158 -0.00001 0.00009 0.00009 0.08531 D32 3.08546 0.00158 0.00000 0.00006 0.00006 3.08551 D33 2.63894 0.00629 0.00000 0.00000 0.00000 2.63894 D34 -0.36489 0.00320 -0.00001 0.00006 0.00004 -0.36485 D35 -0.36588 0.00319 -0.00001 0.00004 0.00003 -0.36585 D36 2.91348 0.00010 -0.00002 0.00009 0.00007 2.91355 D37 -3.05978 -0.00158 -0.00001 0.00002 0.00001 -3.05977 D38 0.08457 -0.00158 -0.00001 0.00006 0.00005 0.08463 D39 -0.06058 0.00158 0.00000 -0.00003 -0.00003 -0.06061 D40 3.08377 0.00158 0.00000 0.00001 0.00001 3.08378 D41 -0.07935 0.00000 0.00003 0.00045 0.00047 -0.07888 D42 3.06182 0.00000 0.00002 0.00045 0.00047 3.06230 D43 3.05954 0.00000 0.00003 0.00041 0.00043 3.05998 D44 -0.08246 0.00000 0.00002 0.00041 0.00043 -0.08203 D45 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D46 -0.01299 0.00000 0.00000 0.00005 0.00005 -0.01294 D47 -0.00427 0.00000 0.00000 0.00001 0.00001 -0.00426 D48 3.12901 0.00000 0.00000 0.00005 0.00005 3.12907 D49 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D50 0.00300 0.00000 0.00000 -0.00001 -0.00001 0.00299 D51 0.00525 0.00000 -0.00001 0.00000 0.00000 0.00525 D52 -3.13898 0.00000 0.00000 -0.00001 -0.00001 -3.13900 D53 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D54 3.13954 0.00000 0.00000 0.00003 0.00003 3.13957 D55 -3.13256 0.00000 0.00000 -0.00005 -0.00005 -3.13261 D56 0.00620 0.00000 0.00000 -0.00001 -0.00001 0.00618 D57 0.00190 0.00000 0.00000 -0.00002 -0.00001 0.00188 D58 3.14070 0.00000 0.00000 0.00003 0.00003 3.14073 D59 -3.13685 0.00000 0.00000 -0.00005 -0.00005 -3.13690 D60 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D61 -0.00094 0.00000 0.00000 0.00003 0.00002 -0.00092 D62 3.13932 0.00000 0.00000 0.00002 0.00002 3.13935 D63 -3.13974 0.00000 0.00000 -0.00002 -0.00003 -3.13976 D64 0.00053 0.00000 0.00000 -0.00003 -0.00003 0.00050 D65 -0.00271 0.00000 0.00001 -0.00002 -0.00002 -0.00273 D66 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D67 3.14020 0.00000 0.00000 -0.00002 -0.00001 3.14019 D68 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002147 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-2.722061D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4632 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3528 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4483 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0899 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3527 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0899 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4633 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4097 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4081 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0944 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7374 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1682 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3524 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.694 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.724 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8018 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4742 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9398 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8766 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1823 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4984 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.548 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9535 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3905 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3566 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2527 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6527 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8133 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5338 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6614 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.7049 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 116.1725 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7325 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1241 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.6757 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.5964 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5545 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8489 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4404 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.836 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7236 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9504 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8663 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1817 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4913 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5481 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9604 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3869 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.259 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3539 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1054 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1631 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7314 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3417 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.964 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6941 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1467 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9918 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9279 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0664 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0376 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8987 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8875 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0263 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2675 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.7003 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.87 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1622 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.211 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.3633 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.7551 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.6705 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 176.0019 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -4.1907 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -3.9639 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 175.8435 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.035 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8902 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.5423 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.313 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0927 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.954 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.762 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0993 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -175.3144 -DE/DX = -0.0016 ! ! D30 D(3,10,11,27) -3.4136 -DE/DX = 0.0016 ! ! D31 D(28,10,11,12) 4.8828 -DE/DX = -0.0016 ! ! D32 D(28,10,11,27) 176.7836 -DE/DX = 0.0016 ! ! D33 D(10,11,12,13) 151.2 -DE/DX = 0.0063 ! ! D34 D(10,11,12,26) -20.9066 -DE/DX = 0.0032 ! ! D35 D(27,11,12,13) -20.9632 -DE/DX = 0.0032 ! ! D36 D(27,11,12,26) 166.9302 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -175.3124 -DE/DX = -0.0016 ! ! D38 D(11,12,13,25) 4.8456 -DE/DX = -0.0016 ! ! D39 D(26,12,13,14) -3.471 -DE/DX = 0.0016 ! ! D40 D(26,12,13,25) 176.6869 -DE/DX = 0.0016 ! ! D41 D(12,13,14,15) -4.5467 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 175.4296 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 175.299 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -4.7247 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.7317 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.7442 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.2449 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.2792 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.6768 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1719 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3009 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8504 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0446 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8823 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.4827 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.355 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1088 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9486 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.7283 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1115 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0541 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.87 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8937 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0303 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1554 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.997 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9202 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01841948 RMS(Int)= 0.00369275 Iteration 2 RMS(Cart)= 0.00017213 RMS(Int)= 0.00369219 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00369219 Iteration 1 RMS(Cart)= 0.00932910 RMS(Int)= 0.00187513 Iteration 2 RMS(Cart)= 0.00473290 RMS(Int)= 0.00209652 Iteration 3 RMS(Cart)= 0.00240329 RMS(Int)= 0.00234845 Iteration 4 RMS(Cart)= 0.00122092 RMS(Int)= 0.00250160 Iteration 5 RMS(Cart)= 0.00062040 RMS(Int)= 0.00258464 Iteration 6 RMS(Cart)= 0.00031528 RMS(Int)= 0.00262804 Iteration 7 RMS(Cart)= 0.00016024 RMS(Int)= 0.00265039 Iteration 8 RMS(Cart)= 0.00008144 RMS(Int)= 0.00266183 Iteration 9 RMS(Cart)= 0.00004139 RMS(Int)= 0.00266766 Iteration 10 RMS(Cart)= 0.00002104 RMS(Int)= 0.00267063 Iteration 11 RMS(Cart)= 0.00001069 RMS(Int)= 0.00267214 Iteration 12 RMS(Cart)= 0.00000543 RMS(Int)= 0.00267290 Iteration 13 RMS(Cart)= 0.00000276 RMS(Int)= 0.00267329 Iteration 14 RMS(Cart)= 0.00000140 RMS(Int)= 0.00267349 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00267359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973894 1.188715 -0.270307 2 6 0 1.023066 1.414257 1.103608 3 6 0 1.335264 0.378760 2.005369 4 6 0 1.603222 -0.897851 1.470786 5 6 0 1.555292 -1.123170 0.099033 6 6 0 1.239621 -0.082644 -0.780624 7 1 0 1.204054 -0.262933 -1.851522 8 1 0 1.767678 -2.116164 -0.288823 9 1 0 1.857955 -1.719529 2.133869 10 6 0 1.364910 0.676396 3.437716 11 6 0 1.568155 -0.188875 4.457536 12 6 0 1.502213 0.185789 5.855002 13 6 0 1.215198 -0.680692 6.853429 14 6 0 1.052234 -0.380911 8.276394 15 6 0 1.269733 0.896719 8.830984 16 6 0 1.094000 1.125237 10.191751 17 6 0 0.697114 0.086728 11.040345 18 6 0 0.480081 -1.185751 10.510193 19 6 0 0.657308 -1.414525 9.147347 20 1 0 0.486332 -2.409047 8.741238 21 1 0 0.173424 -2.002499 11.158486 22 1 0 0.561744 0.269278 12.102863 23 1 0 1.269879 2.119031 10.595500 24 1 0 1.586532 1.716573 8.192878 25 1 0 1.088723 -1.731295 6.588975 26 1 0 1.597575 1.249860 6.070633 27 1 0 1.694341 -1.251563 4.251161 28 1 0 1.205140 1.725300 3.690632 29 1 0 0.814951 2.407866 1.494318 30 1 0 0.729045 2.006939 -0.942573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393173 0.000000 3 C 2.442400 1.408152 0.000000 4 C 2.789483 2.411896 1.409722 0.000000 5 C 2.412311 2.780462 2.436868 1.390961 0.000000 6 C 1.395488 2.416182 2.825561 2.421903 1.398620 7 H 2.158818 3.402723 3.912109 3.405905 2.160565 8 H 3.398920 3.867452 3.416862 2.146522 1.087004 9 H 3.875502 3.402807 2.166226 1.086151 2.141917 10 C 3.763616 2.471711 1.463244 2.530584 3.797563 11 C 4.960182 3.757125 2.527760 3.069943 4.457535 12 C 6.229317 4.930969 3.858080 4.517281 5.903166 13 C 7.368890 6.122595 4.963924 5.400978 6.777413 14 C 8.689993 7.394075 6.323209 6.847417 8.226376 15 C 9.110779 7.748615 6.845553 7.583153 8.967077 16 C 10.462941 9.093014 8.223885 8.967019 10.350415 17 C 11.367578 10.030319 9.062191 9.662654 11.041405 18 C 11.049938 9.774390 8.689710 9.113463 10.466721 19 C 9.775956 8.534490 7.394819 7.751857 9.097431 20 H 9.715429 8.557986 7.339243 7.509369 8.802492 21 H 11.892935 10.653482 9.528894 9.854750 11.180084 22 H 12.414128 11.068306 10.127671 10.746531 12.125098 23 H 10.909577 9.521220 8.764883 9.616293 10.989502 24 H 8.501734 7.118050 6.335468 7.212629 8.577613 25 H 7.455830 6.323611 5.051986 5.211065 6.535048 26 H 6.371832 5.002841 4.165813 5.076543 6.425968 27 H 5.188225 4.179030 2.798298 2.804264 4.156439 28 H 4.003803 2.612009 2.161067 3.459350 4.597387 29 H 2.150697 1.087761 2.156193 3.398483 3.868222 30 H 1.086914 2.150483 3.421816 3.876376 3.400766 6 7 8 9 10 6 C 0.000000 7 H 1.086551 0.000000 8 H 2.157757 2.488808 0.000000 9 H 3.399412 4.293321 2.456605 0.000000 10 C 4.287916 5.374408 4.674153 2.771924 0.000000 11 C 5.249527 6.319990 5.126615 2.797555 1.352788 12 C 6.646242 7.725333 6.566281 4.195667 2.470388 13 C 7.657481 8.714978 7.305996 4.875096 3.678478 14 C 9.063865 10.129742 8.768462 6.338115 4.962708 15 C 9.661421 10.745467 9.617500 7.214021 5.398606 16 C 11.039619 12.123513 10.991040 8.579381 6.774352 17 C 11.834623 12.906568 11.590897 9.161627 7.654647 18 C 11.369973 12.417235 10.915233 8.505660 7.366847 19 C 10.033823 11.072499 9.527147 7.122040 6.121482 20 H 9.830841 10.831782 9.125219 6.783369 6.198322 21 H 12.139397 13.166192 11.558350 9.184847 8.258717 22 H 12.906107 13.979295 12.676691 10.247749 8.711808 23 H 11.587255 12.673060 11.689875 9.310186 7.302335 24 H 9.158672 10.244741 9.309240 6.970800 4.872643 25 H 7.553265 8.568044 6.921937 4.521042 3.975385 26 H 6.988806 8.074896 7.197342 4.937933 2.704671 27 H 5.185750 6.201654 4.622161 2.174554 2.118311 28 H 4.823067 5.888000 5.559618 3.836212 1.090731 29 H 3.399757 4.298746 4.955212 4.304913 2.660308 30 H 2.157145 2.490812 4.301874 4.962409 4.621861 11 12 13 14 15 11 C 0.000000 12 C 1.448321 0.000000 13 C 2.471188 1.352784 0.000000 14 C 3.858333 2.527206 1.463303 0.000000 15 C 4.516040 3.068540 2.530203 1.409686 0.000000 16 C 5.901944 4.456074 3.797428 2.436969 1.390967 17 C 6.645904 5.248407 4.288077 2.825636 2.421828 18 C 6.229953 4.959504 3.763961 2.442331 2.789260 19 C 4.932159 3.756915 2.472208 1.408149 2.411846 20 H 4.944654 4.011926 2.661255 2.156307 3.398509 21 H 7.080765 5.889077 4.622335 3.421740 3.876161 22 H 7.724882 6.318799 5.374570 3.912185 3.405895 23 H 6.564297 5.124814 4.673814 3.416918 2.146523 24 H 4.193310 2.795724 2.771081 2.166076 1.086140 25 H 2.674313 2.094016 1.090733 2.161540 3.459166 26 H 2.161691 1.089880 2.118022 2.796819 2.802094 27 H 1.089871 2.162221 2.706893 4.168074 5.076435 28 H 2.093798 2.672610 3.973939 5.048636 5.207105 29 H 4.011364 4.942218 6.198343 7.336902 7.504469 30 H 5.889557 7.079647 8.260590 9.528674 9.851261 16 17 18 19 20 16 C 0.000000 17 C 1.398617 0.000000 18 C 2.412253 1.395481 0.000000 19 C 2.780625 2.416358 1.393232 0.000000 20 H 3.868387 3.399885 2.150743 1.087765 0.000000 21 H 3.400701 2.157099 1.086922 2.150473 2.471089 22 H 2.160627 1.086552 2.158791 3.402852 4.298795 23 H 1.087002 2.157823 3.398917 3.867610 4.955374 24 H 2.141905 3.399341 3.875263 3.402682 4.304867 25 H 4.597804 4.824236 4.005498 2.613758 2.335478 26 H 4.153641 5.182831 5.185623 4.177227 4.664182 27 H 6.426523 6.991316 6.376067 5.007458 4.791643 28 H 6.529700 7.547271 7.450258 6.319365 6.566440 29 H 8.795928 9.824876 9.711447 8.555956 8.707955 30 H 11.175140 12.135837 11.892060 10.654485 10.645939 21 22 23 24 25 21 H 0.000000 22 H 2.490705 0.000000 23 H 4.301880 2.489012 0.000000 24 H 4.962176 4.293347 2.456590 0.000000 25 H 4.668164 5.889224 5.559683 3.835116 0.000000 26 H 6.204216 6.198571 4.619228 2.172986 3.068371 27 H 7.112540 8.077435 7.196646 4.935442 2.462172 28 H 8.410099 8.561519 6.916388 4.518381 4.512427 29 H 10.642321 10.824920 9.117121 6.778195 6.569865 30 H 12.760091 13.161719 11.551285 9.180199 8.415936 26 27 28 29 30 26 H 0.000000 27 H 3.094666 0.000000 28 H 2.458547 3.068424 0.000000 29 H 4.784990 4.665290 2.332796 0.000000 30 H 7.107219 6.206811 4.666108 2.471145 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809076 0.1448335 0.1381334 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4986576012 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003410 0.001737 -0.000150 Rot= 1.000000 -0.000089 -0.000001 0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114762977 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015993 0.000012997 0.000016722 2 6 0.000013962 0.000002505 -0.000020155 3 6 -0.000050933 0.000035028 0.000082546 4 6 0.000010059 -0.000014119 -0.000015512 5 6 0.000002678 0.000011610 -0.000002494 6 6 0.000007150 -0.000016453 0.000013169 7 1 -0.000002150 -0.000002221 0.000008201 8 1 -0.000003584 0.000005620 -0.000001092 9 1 -0.000029968 0.000013263 -0.000014386 10 6 0.005146555 0.001123545 -0.000191142 11 6 -0.004339225 -0.002281101 0.001176358 12 6 -0.004253578 0.002241716 -0.001572963 13 6 0.005124778 -0.001068854 0.000657634 14 6 -0.000045852 -0.000045765 -0.000082704 15 6 0.000011920 0.000017405 0.000016433 16 6 -0.000003184 -0.000018463 0.000005672 17 6 0.000008971 0.000020051 -0.000014003 18 6 0.000013153 -0.000013819 -0.000011362 19 6 0.000015909 0.000005791 0.000020031 20 1 -0.000003788 0.000006117 -0.000004916 21 1 0.000003699 0.000016384 -0.000013485 22 1 0.000000595 0.000003741 -0.000009059 23 1 -0.000002072 -0.000005206 0.000001076 24 1 -0.000030410 -0.000013200 0.000007440 25 1 -0.000144160 0.000054697 -0.000049727 26 1 -0.000669688 -0.000013339 0.000086504 27 1 -0.000654873 0.000003222 -0.000142738 28 1 -0.000145301 -0.000057826 0.000037968 29 1 -0.000000953 -0.000007298 0.000002364 30 1 0.000004296 -0.000016028 0.000013620 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146555 RMS 0.001093522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005293026 RMS 0.000629449 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.00154 0.01583 0.01771 0.01885 Eigenvalues --- 0.02009 0.02029 0.02055 0.02071 0.02106 Eigenvalues --- 0.02138 0.02150 0.02161 0.02177 0.02279 Eigenvalues --- 0.02337 0.02357 0.02395 0.02504 0.02570 Eigenvalues --- 0.02611 0.02674 0.02709 0.02737 0.02838 Eigenvalues --- 0.02895 0.12047 0.12299 0.12735 0.13490 Eigenvalues --- 0.13989 0.14599 0.15050 0.15558 0.15763 Eigenvalues --- 0.15911 0.15946 0.15971 0.16011 0.16049 Eigenvalues --- 0.16595 0.17256 0.20373 0.21040 0.21638 Eigenvalues --- 0.21823 0.21961 0.22312 0.22585 0.23446 Eigenvalues --- 0.24706 0.25584 0.33390 0.34011 0.34591 Eigenvalues --- 0.34850 0.34995 0.35052 0.35085 0.35130 Eigenvalues --- 0.35152 0.35178 0.35191 0.35209 0.35228 Eigenvalues --- 0.35271 0.35397 0.35508 0.36636 0.38124 Eigenvalues --- 0.39324 0.41741 0.42035 0.42395 0.42471 Eigenvalues --- 0.44665 0.45443 0.45825 0.46914 0.47441 Eigenvalues --- 0.48126 0.56744 0.598141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.28885248D-05 EMin= 1.46108153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02031656 RMS(Int)= 0.00010749 Iteration 2 RMS(Cart)= 0.00018636 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000801 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 -0.00003 0.00000 -0.00009 -0.00009 2.63262 R2 2.63709 0.00000 0.00000 -0.00001 -0.00001 2.63708 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.66102 -0.00002 0.00000 0.00010 0.00010 2.66113 R5 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05555 R6 2.66399 0.00001 0.00000 0.00014 0.00014 2.66412 R7 2.76513 -0.00008 0.00000 -0.00064 -0.00064 2.76449 R8 2.62854 -0.00002 0.00000 -0.00008 -0.00008 2.62846 R9 2.05253 -0.00003 0.00000 -0.00008 -0.00008 2.05245 R10 2.64301 -0.00003 0.00000 -0.00004 -0.00004 2.64296 R11 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R12 2.05328 -0.00001 0.00000 -0.00002 -0.00002 2.05326 R13 2.55640 0.00000 0.00000 0.00062 0.00062 2.55702 R14 2.06118 -0.00003 0.00000 -0.00004 -0.00004 2.06114 R15 2.73693 -0.00062 0.00000 -0.00282 -0.00282 2.73411 R16 2.05956 -0.00005 0.00000 -0.00013 -0.00013 2.05943 R17 2.55639 0.00000 0.00000 0.00060 0.00060 2.55699 R18 2.05957 -0.00005 0.00000 -0.00012 -0.00012 2.05945 R19 2.76524 -0.00008 0.00000 -0.00060 -0.00060 2.76465 R20 2.06119 -0.00002 0.00000 -0.00004 -0.00004 2.06115 R21 2.66392 0.00001 0.00000 0.00015 0.00015 2.66407 R22 2.66102 -0.00002 0.00000 0.00005 0.00005 2.66106 R23 2.62855 -0.00002 0.00000 -0.00009 -0.00009 2.62845 R24 2.05251 -0.00002 0.00000 -0.00008 -0.00008 2.05242 R25 2.64300 -0.00004 0.00000 -0.00008 -0.00008 2.64293 R26 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R27 2.63708 0.00000 0.00000 0.00003 0.00003 2.63710 R28 2.05329 -0.00001 0.00000 -0.00003 -0.00003 2.05326 R29 2.63283 -0.00002 0.00000 -0.00009 -0.00009 2.63274 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 A1 2.09602 0.00001 0.00000 0.00005 0.00005 2.09607 A2 2.08983 0.00000 0.00000 -0.00002 -0.00002 2.08981 A3 2.09734 0.00000 0.00000 -0.00003 -0.00003 2.09731 A4 2.11801 -0.00001 0.00000 0.00006 0.00006 2.11807 A5 2.08903 0.00001 0.00000 0.00003 0.00003 2.08906 A6 2.07614 0.00000 0.00000 -0.00009 -0.00009 2.07605 A7 2.05468 -0.00001 0.00000 -0.00017 -0.00017 2.05451 A8 2.07348 0.00000 0.00000 -0.00006 -0.00006 2.07342 A9 2.15502 0.00001 0.00000 0.00023 0.00023 2.15526 A10 2.11077 0.00001 0.00000 0.00009 0.00009 2.11087 A11 2.09226 0.00000 0.00000 0.00006 0.00006 2.09231 A12 2.08013 0.00000 0.00000 -0.00014 -0.00014 2.07999 A13 2.10311 -0.00001 0.00000 0.00001 0.00001 2.10311 A14 2.08648 0.00001 0.00000 0.00000 0.00000 2.08649 A15 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 A16 2.08377 0.00000 0.00000 -0.00003 -0.00003 2.08373 A17 2.10059 0.00000 0.00000 0.00002 0.00002 2.10061 A18 2.09882 0.00000 0.00000 0.00002 0.00002 2.09884 A19 2.22798 0.00005 0.00000 0.00069 0.00069 2.22867 A20 2.00382 0.00001 0.00000 -0.00004 -0.00004 2.00379 A21 2.05138 -0.00006 0.00000 -0.00066 -0.00066 2.05072 A22 2.15927 -0.00010 0.00000 -0.00086 -0.00090 2.15837 A23 2.09245 0.00014 0.00000 -0.00160 -0.00164 2.09081 A24 2.02664 0.00017 0.00000 0.00097 0.00093 2.02757 A25 2.16049 -0.00009 0.00000 -0.00059 -0.00063 2.15985 A26 2.02582 0.00017 0.00000 0.00080 0.00077 2.02658 A27 2.09196 0.00013 0.00000 -0.00172 -0.00175 2.09021 A28 2.22700 0.00004 0.00000 0.00046 0.00046 2.22747 A29 2.05173 -0.00006 0.00000 -0.00050 -0.00050 2.05123 A30 2.00445 0.00001 0.00000 0.00004 0.00004 2.00448 A31 2.15443 -0.00001 0.00000 0.00013 0.00013 2.15456 A32 2.07409 0.00001 0.00000 0.00001 0.00001 2.07410 A33 2.05466 0.00000 0.00000 -0.00014 -0.00014 2.05452 A34 2.11096 0.00001 0.00000 0.00011 0.00011 2.11107 A35 2.09208 -0.00001 0.00000 0.00000 0.00000 2.09208 A36 2.08012 0.00000 0.00000 -0.00010 -0.00010 2.08002 A37 2.10299 0.00000 0.00000 -0.00002 -0.00002 2.10297 A38 2.08648 0.00001 0.00000 0.00002 0.00002 2.08649 A39 2.09371 0.00000 0.00000 0.00001 0.00001 2.09372 A40 2.08370 0.00000 0.00000 -0.00003 -0.00003 2.08367 A41 2.09893 -0.00001 0.00000 0.00000 0.00000 2.09893 A42 2.10056 0.00000 0.00000 0.00003 0.00003 2.10058 A43 2.09621 0.00001 0.00000 0.00007 0.00007 2.09628 A44 2.09726 0.00000 0.00000 -0.00005 -0.00005 2.09721 A45 2.08971 0.00000 0.00000 -0.00002 -0.00002 2.08970 A46 2.11784 -0.00001 0.00000 0.00001 0.00001 2.11786 A47 2.07632 0.00000 0.00000 -0.00006 -0.00006 2.07627 A48 2.08902 0.00001 0.00000 0.00004 0.00004 2.08906 D1 -0.00250 0.00001 0.00000 0.00023 0.00023 -0.00227 D2 3.14142 0.00000 0.00000 -0.00015 -0.00015 3.14127 D3 3.14040 0.00000 0.00000 0.00012 0.00012 3.14052 D4 0.00113 0.00000 0.00000 -0.00026 -0.00026 0.00087 D5 -0.00066 0.00000 0.00000 0.00028 0.00028 -0.00038 D6 -3.13985 0.00000 0.00000 -0.00019 -0.00019 -3.14004 D7 3.13962 0.00000 0.00000 0.00039 0.00039 3.14001 D8 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00035 D9 0.00459 0.00000 0.00000 -0.00076 -0.00076 0.00384 D10 -3.13642 -0.00001 0.00000 -0.00107 -0.00107 -3.13749 D11 -3.13931 0.00000 0.00000 -0.00038 -0.00038 -3.13969 D12 0.00287 -0.00001 0.00000 -0.00070 -0.00070 0.00217 D13 -0.00365 0.00000 0.00000 0.00079 0.00079 -0.00286 D14 3.13054 0.00001 0.00000 0.00187 0.00187 3.13241 D15 3.13733 0.00001 0.00000 0.00113 0.00113 3.13846 D16 -0.01166 0.00002 0.00000 0.00221 0.00221 -0.00945 D17 3.07231 0.00001 0.00000 0.01218 0.01218 3.08450 D18 -0.07272 0.00007 0.00000 0.01209 0.01209 -0.06063 D19 -0.06866 0.00000 0.00000 0.01185 0.01185 -0.05682 D20 3.06948 0.00006 0.00000 0.01176 0.01176 3.08124 D21 0.00063 0.00000 0.00000 -0.00031 -0.00031 0.00033 D22 3.13967 0.00000 0.00000 0.00033 0.00033 3.14000 D23 -3.13361 -0.00001 0.00000 -0.00138 -0.00138 -3.13499 D24 0.00543 -0.00001 0.00000 -0.00075 -0.00075 0.00468 D25 0.00158 0.00000 0.00000 -0.00025 -0.00025 0.00134 D26 3.14077 0.00000 0.00000 0.00023 0.00023 3.14100 D27 -3.13744 0.00000 0.00000 -0.00088 -0.00088 -3.13833 D28 0.00174 0.00000 0.00000 -0.00041 -0.00041 0.00134 D29 -3.07566 -0.00122 0.00000 0.00760 0.00759 -3.06807 D30 -0.04375 0.00119 0.00000 -0.00920 -0.00919 -0.05294 D31 0.06946 -0.00128 0.00000 0.00769 0.00768 0.07714 D32 3.10137 0.00113 0.00000 -0.00910 -0.00910 3.09227 D33 2.70177 0.00529 0.00000 0.00000 0.00000 2.70177 D34 -0.33293 0.00297 0.00000 0.01641 0.01642 -0.31651 D35 -0.33393 0.00297 0.00000 0.01636 0.01637 -0.31757 D36 2.91456 0.00064 0.00000 0.03277 0.03278 2.94734 D37 -3.07561 -0.00122 0.00000 0.00752 0.00751 -3.06810 D38 0.06878 -0.00128 0.00000 0.00774 0.00773 0.07651 D39 -0.04475 0.00119 0.00000 -0.00933 -0.00932 -0.05408 D40 3.09964 0.00112 0.00000 -0.00911 -0.00910 3.09053 D41 -0.07888 -0.00001 0.00000 0.01190 0.01190 -0.06698 D42 3.06230 0.00000 0.00000 0.01210 0.01210 3.07440 D43 3.05998 0.00006 0.00000 0.01168 0.01168 3.07166 D44 -0.08203 0.00007 0.00000 0.01188 0.01188 -0.07015 D45 3.13692 0.00001 0.00000 0.00103 0.00103 3.13795 D46 -0.01294 0.00002 0.00000 0.00201 0.00201 -0.01093 D47 -0.00426 0.00000 0.00000 0.00083 0.00083 -0.00343 D48 3.12907 0.00001 0.00000 0.00181 0.00181 3.13087 D49 -3.13595 -0.00001 0.00000 -0.00116 -0.00116 -3.13711 D50 0.00299 -0.00001 0.00000 -0.00059 -0.00059 0.00240 D51 0.00525 0.00000 0.00000 -0.00097 -0.00097 0.00428 D52 -3.13900 0.00000 0.00000 -0.00040 -0.00040 -3.13940 D53 0.00078 0.00000 0.00000 -0.00023 -0.00023 0.00055 D54 3.13957 0.00000 0.00000 0.00012 0.00012 3.13969 D55 -3.13261 -0.00001 0.00000 -0.00119 -0.00119 -3.13380 D56 0.00618 -0.00001 0.00000 -0.00085 -0.00085 0.00534 D57 0.00188 0.00000 0.00000 -0.00028 -0.00028 0.00160 D58 3.14073 0.00000 0.00000 0.00005 0.00005 3.14078 D59 -3.13690 0.00000 0.00000 -0.00063 -0.00063 -3.13753 D60 0.00195 0.00000 0.00000 -0.00029 -0.00029 0.00165 D61 -0.00092 0.00000 0.00000 0.00015 0.00015 -0.00077 D62 3.13935 0.00000 0.00000 0.00030 0.00030 3.13964 D63 -3.13976 0.00000 0.00000 -0.00018 -0.00018 -3.13995 D64 0.00050 0.00000 0.00000 -0.00004 -0.00004 0.00047 D65 -0.00273 0.00000 0.00000 0.00049 0.00049 -0.00224 D66 3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14145 D67 3.14019 0.00000 0.00000 0.00034 0.00034 3.14053 D68 0.00127 0.00000 0.00000 -0.00023 -0.00023 0.00104 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.083971 0.001800 NO RMS Displacement 0.020318 0.001200 NO Predicted change in Energy=-2.162558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987557 1.193977 -0.267791 2 6 0 1.043092 1.418825 1.105946 3 6 0 1.339366 0.378313 2.007392 4 6 0 1.583717 -0.902940 1.472414 5 6 0 1.529470 -1.127545 0.100821 6 6 0 1.230464 -0.081803 -0.778434 7 1 0 1.189677 -0.261609 -1.849215 8 1 0 1.723242 -2.124260 -0.287213 9 1 0 1.823972 -1.729213 2.135125 10 6 0 1.378004 0.675986 3.439171 11 6 0 1.581474 -0.189735 4.459000 12 6 0 1.515483 0.185424 5.854786 13 6 0 1.228314 -0.681280 6.853405 14 6 0 1.056441 -0.380876 8.274866 15 6 0 1.250299 0.901713 8.826972 16 6 0 1.068206 1.130242 10.186851 17 6 0 0.688058 0.086914 11.037130 18 6 0 0.493932 -1.190298 10.509447 19 6 0 0.677373 -1.419058 9.147470 20 1 0 0.524358 -2.417299 8.743334 21 1 0 0.200198 -2.010707 11.159048 22 1 0 0.547592 0.269494 12.098967 23 1 0 1.225647 2.127947 10.588545 24 1 0 1.552737 1.725798 8.187427 25 1 0 1.109430 -1.732896 6.589543 26 1 0 1.594733 1.250958 6.069383 27 1 0 1.691815 -1.253999 4.252027 28 1 0 1.225605 1.725837 3.692613 29 1 0 0.852933 2.415929 1.496880 30 1 0 0.755486 2.016162 -0.939709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393124 0.000000 3 C 2.442445 1.408208 0.000000 4 C 2.789405 2.411880 1.409794 0.000000 5 C 2.412262 2.780439 2.436958 1.390919 0.000000 6 C 1.395483 2.416170 2.825667 2.421852 1.398596 7 H 2.158816 3.402693 3.912203 3.405847 2.160543 8 H 3.398868 3.867421 3.416935 2.146480 1.086995 9 H 3.875388 3.402811 2.166293 1.086111 2.141759 10 C 3.763287 2.471419 1.462905 2.530506 3.797400 11 C 4.960841 3.757697 2.528176 3.070564 4.458241 12 C 6.227506 4.929089 3.856250 4.516014 5.901881 13 C 7.367902 6.121930 4.961744 5.397269 6.774012 14 C 8.686881 7.391381 6.319623 6.842801 8.221696 15 C 9.103251 7.741097 6.840216 7.580071 8.963344 16 C 10.455147 9.085524 8.218422 8.963314 10.345935 17 C 11.362945 10.026388 9.057885 9.657422 11.035657 18 C 11.048859 9.774197 8.686785 9.107040 10.460199 19 C 9.776058 8.535423 7.392529 7.745600 9.091364 20 H 9.718860 8.562396 7.338433 7.502120 8.795837 21 H 11.893805 10.655376 9.526696 9.847445 11.172794 22 H 12.409067 11.064040 10.123173 10.741126 12.119047 23 H 10.899038 9.510829 8.758444 9.613446 10.985577 24 H 8.490758 7.106430 6.328828 7.211284 8.575273 25 H 7.456841 6.325155 5.050364 5.205650 6.530421 26 H 6.366450 4.996819 4.162510 5.076566 6.425362 27 H 5.188191 4.178834 2.797686 2.803779 4.156304 28 H 4.003042 2.611209 2.160725 3.459480 4.597292 29 H 2.150664 1.087753 2.156181 3.398460 3.868190 30 H 1.086885 2.150403 3.421823 3.876269 3.400684 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157721 2.488777 0.000000 9 H 3.399271 4.293153 2.456407 0.000000 10 C 4.287680 5.374158 4.674025 2.772076 0.000000 11 C 5.250292 6.320779 5.127282 2.798069 1.353117 12 C 6.644717 7.723835 6.565209 4.194863 2.468755 13 C 7.655348 8.712819 7.301752 4.869819 3.677169 14 C 9.059910 10.125660 8.763174 6.332735 4.960273 15 C 9.655647 10.739552 9.615018 7.213299 5.394040 16 C 11.033261 12.116884 10.987578 8.577759 6.770045 17 C 11.829210 12.900813 11.584543 9.156107 7.651929 18 C 11.366068 12.413020 10.906483 8.496393 7.365691 19 C 10.030839 11.069292 9.518634 7.112233 6.120848 20 H 9.829405 10.830131 9.114493 6.769851 6.199296 21 H 12.136128 13.162573 11.547704 9.173171 8.258454 22 H 12.900278 13.973050 12.670031 10.242173 8.709012 23 H 11.579777 12.665274 11.688071 9.311068 7.296915 24 H 9.151936 10.237958 9.309755 6.974311 4.866063 25 H 7.551678 8.566433 6.915180 4.511366 3.974883 26 H 6.985810 8.071935 7.198259 4.940886 2.701034 27 H 5.185791 6.201785 4.622018 2.173607 2.117559 28 H 4.822639 5.887537 5.559668 3.836820 1.090709 29 H 3.399742 4.298716 4.955173 4.304936 2.659998 30 H 2.157098 2.490776 4.301790 4.962268 4.621492 11 12 13 14 15 11 C 0.000000 12 C 1.446831 0.000000 13 C 2.469720 1.353100 0.000000 14 C 3.856557 2.527489 1.462988 0.000000 15 C 4.514435 3.068759 2.530082 1.409765 0.000000 16 C 5.900344 4.456402 3.797249 2.437068 1.390918 17 C 6.644285 5.248906 4.287837 2.825710 2.421737 18 C 6.228305 4.960045 3.763650 2.442321 2.789144 19 C 4.930557 3.757467 2.471960 1.408174 2.411834 20 H 4.943183 4.012506 2.661043 2.156292 3.398503 21 H 7.079161 5.889666 4.622009 3.421697 3.876014 22 H 7.723270 6.319309 5.374316 3.912244 3.405796 23 H 6.562743 5.125025 4.673653 3.417007 2.146485 24 H 4.191809 2.795595 2.771080 2.166109 1.086095 25 H 2.672712 2.093968 1.090713 2.161268 3.459349 26 H 2.160811 1.089814 2.117190 2.795853 2.800876 27 H 1.089803 2.161451 2.703703 4.165246 5.076628 28 H 2.093659 2.670561 3.973012 5.046177 5.200138 29 H 4.011783 4.940189 6.198868 7.335163 7.495399 30 H 5.890186 7.077737 8.260290 9.526004 9.842505 16 17 18 19 20 16 C 0.000000 17 C 1.398578 0.000000 18 C 2.412211 1.395495 0.000000 19 C 2.780646 2.416378 1.393184 0.000000 20 H 3.868404 3.399909 2.150723 1.087761 0.000000 21 H 3.400613 2.157055 1.086892 2.150394 2.471047 22 H 2.160581 1.086538 2.158807 3.402850 4.298799 23 H 1.086997 2.157787 3.398885 3.867629 4.955388 24 H 2.141764 3.399179 3.875108 3.402656 4.304863 25 H 4.597812 4.823929 4.004859 2.613074 2.334423 26 H 4.152751 5.182235 5.185138 4.176739 4.663885 27 H 6.426167 6.988791 6.371364 5.002169 4.784147 28 H 6.523391 7.544333 7.450397 6.320316 6.570168 29 H 8.787202 9.821805 9.713913 8.559759 8.716602 30 H 11.166153 12.131414 11.892560 10.656361 10.652245 21 22 23 24 25 21 H 0.000000 22 H 2.490673 0.000000 23 H 4.301800 2.488971 0.000000 24 H 4.961993 4.293167 2.456437 0.000000 25 H 4.667361 5.888886 5.559824 3.835664 0.000000 26 H 6.203860 6.198036 4.618243 2.171024 3.067486 27 H 7.106650 8.074945 7.197662 4.938208 2.456114 28 H 8.411949 8.558471 6.907646 4.506702 4.513152 29 H 10.647942 10.821490 9.103858 6.762353 6.573717 30 H 12.763384 13.156791 11.538380 9.166490 8.418453 26 27 28 29 30 26 H 0.000000 27 H 3.096291 0.000000 28 H 2.451694 3.067527 0.000000 29 H 4.776527 4.665075 2.331599 0.000000 30 H 7.100510 6.206834 4.665159 2.471088 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4751688 0.1450073 0.1382076 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6228899645 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001773 0.000094 0.000062 Rot= 1.000000 -0.000005 0.000003 0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114784341 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005991 -0.000000615 -0.000000721 2 6 -0.000015889 0.000000096 0.000009814 3 6 0.000014158 -0.000011098 -0.000025787 4 6 0.000000833 0.000010155 0.000008211 5 6 -0.000010771 -0.000007174 -0.000003432 6 6 0.000001857 -0.000002823 0.000003519 7 1 0.000000112 -0.000000515 -0.000000030 8 1 0.000003668 0.000001011 -0.000000283 9 1 0.000000450 0.000000518 0.000003125 10 6 0.005238314 0.001149372 -0.000036116 11 6 -0.005254755 -0.002353942 0.000356464 12 6 -0.005239217 0.002307413 -0.000855857 13 6 0.005236821 -0.001094365 0.000524571 14 6 -0.000000660 0.000016526 0.000007935 15 6 0.000004047 -0.000009536 -0.000006413 16 6 -0.000002820 0.000004334 0.000000584 17 6 0.000001950 -0.000014506 0.000000309 18 6 -0.000004816 0.000005861 0.000011430 19 6 0.000008968 -0.000003852 0.000001569 20 1 -0.000001279 0.000002679 0.000002626 21 1 -0.000001996 -0.000001495 -0.000000633 22 1 -0.000002253 0.000000269 -0.000000157 23 1 -0.000002516 -0.000001662 -0.000001677 24 1 -0.000000953 0.000000531 -0.000003622 25 1 -0.000003166 0.000000868 -0.000000517 26 1 0.000005331 -0.000003836 0.000029271 27 1 0.000009800 0.000001995 -0.000023540 28 1 0.000001561 0.000000873 -0.000001107 29 1 0.000004118 0.000001565 -0.000000321 30 1 0.000003111 0.000001350 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005254755 RMS 0.001175918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005626005 RMS 0.000661423 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-05 DEPred=-2.16D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 9.9379D-01 1.7421D-01 Trust test= 9.88D-01 RLast= 5.81D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00152 0.01613 0.01775 0.01885 Eigenvalues --- 0.02010 0.02031 0.02056 0.02071 0.02106 Eigenvalues --- 0.02138 0.02150 0.02161 0.02177 0.02280 Eigenvalues --- 0.02339 0.02356 0.02392 0.02509 0.02569 Eigenvalues --- 0.02608 0.02675 0.02711 0.02737 0.02838 Eigenvalues --- 0.02897 0.12049 0.12298 0.12736 0.13491 Eigenvalues --- 0.13973 0.14600 0.15049 0.15560 0.15765 Eigenvalues --- 0.15910 0.15946 0.15971 0.16011 0.16049 Eigenvalues --- 0.16582 0.17259 0.20383 0.21043 0.21638 Eigenvalues --- 0.21824 0.21961 0.22312 0.22587 0.23449 Eigenvalues --- 0.24710 0.25582 0.33398 0.34032 0.34595 Eigenvalues --- 0.34850 0.34996 0.35052 0.35086 0.35131 Eigenvalues --- 0.35152 0.35178 0.35192 0.35209 0.35229 Eigenvalues --- 0.35274 0.35397 0.35510 0.36662 0.38122 Eigenvalues --- 0.39338 0.41742 0.42034 0.42395 0.42472 Eigenvalues --- 0.44665 0.45444 0.45824 0.46914 0.47443 Eigenvalues --- 0.48126 0.56743 0.598021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.08538125D-08 EMin= 1.45780084D-03 Quartic linear search produced a step of -0.00821. Iteration 1 RMS(Cart)= 0.00187391 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 0.00000 0.00000 0.00000 0.00000 2.63263 R2 2.63708 0.00000 0.00000 0.00001 0.00001 2.63709 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66113 -0.00001 0.00000 -0.00002 -0.00002 2.66111 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66412 -0.00001 0.00000 -0.00002 -0.00002 2.66410 R7 2.76449 0.00001 0.00001 0.00005 0.00005 2.76454 R8 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R9 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R10 2.64296 0.00000 0.00000 -0.00001 -0.00001 2.64295 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55702 -0.00003 -0.00001 -0.00004 -0.00005 2.55697 R14 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R15 2.73411 0.00003 0.00002 0.00006 0.00009 2.73420 R16 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R17 2.55699 -0.00001 0.00000 -0.00002 -0.00002 2.55697 R18 2.05945 0.00000 0.00000 -0.00001 -0.00001 2.05944 R19 2.76465 0.00001 0.00000 0.00004 0.00004 2.76469 R20 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R21 2.66407 -0.00001 0.00000 -0.00003 -0.00003 2.66404 R22 2.66106 0.00001 0.00000 0.00002 0.00002 2.66108 R23 2.62845 0.00001 0.00000 0.00001 0.00001 2.62847 R24 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R25 2.64293 0.00001 0.00000 0.00002 0.00002 2.64294 R26 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63710 -0.00001 0.00000 -0.00002 -0.00002 2.63708 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63274 0.00000 0.00000 0.00001 0.00001 2.63275 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 A1 2.09607 0.00000 0.00000 0.00001 0.00001 2.09608 A2 2.08981 0.00000 0.00000 -0.00001 -0.00001 2.08980 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11807 -0.00001 0.00000 -0.00003 -0.00003 2.11803 A5 2.08906 0.00000 0.00000 0.00001 0.00001 2.08908 A6 2.07605 0.00000 0.00000 0.00002 0.00002 2.07607 A7 2.05451 0.00001 0.00000 0.00003 0.00003 2.05454 A8 2.07342 0.00001 0.00000 -0.00002 -0.00002 2.07340 A9 2.15526 -0.00002 0.00000 -0.00001 -0.00001 2.15524 A10 2.11087 0.00000 0.00000 0.00001 0.00001 2.11088 A11 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A12 2.07999 0.00000 0.00000 -0.00001 -0.00001 2.07998 A13 2.10311 -0.00001 0.00000 -0.00003 -0.00003 2.10308 A14 2.08649 0.00000 0.00000 0.00001 0.00001 2.08650 A15 2.09358 0.00000 0.00000 0.00002 0.00002 2.09360 A16 2.08373 0.00000 0.00000 0.00002 0.00002 2.08375 A17 2.10061 0.00000 0.00000 -0.00001 -0.00001 2.10060 A18 2.09884 0.00000 0.00000 -0.00001 -0.00001 2.09883 A19 2.22867 -0.00003 -0.00001 -0.00006 -0.00007 2.22860 A20 2.00379 0.00001 0.00000 0.00000 0.00000 2.00379 A21 2.05072 0.00002 0.00001 0.00006 0.00007 2.05079 A22 2.15837 0.00010 0.00001 0.00005 0.00006 2.15843 A23 2.09081 0.00027 0.00001 -0.00018 -0.00016 2.09064 A24 2.02757 -0.00007 -0.00001 0.00014 0.00014 2.02771 A25 2.15985 0.00007 0.00001 -0.00015 -0.00014 2.15971 A26 2.02658 -0.00005 -0.00001 0.00029 0.00028 2.02687 A27 2.09021 0.00028 0.00001 -0.00012 -0.00011 2.09010 A28 2.22747 0.00001 0.00000 0.00009 0.00009 2.22755 A29 2.05123 0.00000 0.00000 -0.00003 -0.00003 2.05120 A30 2.00448 0.00000 0.00000 -0.00006 -0.00006 2.00443 A31 2.15456 0.00000 0.00000 0.00004 0.00004 2.15461 A32 2.07410 0.00000 0.00000 -0.00003 -0.00003 2.07407 A33 2.05452 0.00000 0.00000 -0.00002 -0.00002 2.05450 A34 2.11107 0.00000 0.00000 -0.00001 -0.00001 2.11106 A35 2.09208 0.00000 0.00000 0.00002 0.00002 2.09209 A36 2.08002 0.00000 0.00000 -0.00001 -0.00001 2.08001 A37 2.10297 0.00000 0.00000 0.00002 0.00002 2.10299 A38 2.08649 0.00000 0.00000 -0.00001 -0.00001 2.08648 A39 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09371 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A42 2.10058 0.00000 0.00000 0.00001 0.00001 2.10059 A43 2.09628 0.00000 0.00000 -0.00003 -0.00003 2.09625 A44 2.09721 0.00000 0.00000 0.00003 0.00003 2.09724 A45 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A46 2.11786 0.00001 0.00000 0.00004 0.00004 2.11789 A47 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07626 A48 2.08906 0.00000 0.00000 -0.00003 -0.00003 2.08903 D1 -0.00227 0.00000 0.00000 0.00024 0.00024 -0.00203 D2 3.14127 0.00000 0.00000 -0.00005 -0.00005 3.14122 D3 3.14052 0.00000 0.00000 0.00022 0.00022 3.14074 D4 0.00087 0.00000 0.00000 -0.00007 -0.00007 0.00080 D5 -0.00038 0.00000 0.00000 -0.00006 -0.00006 -0.00044 D6 -3.14004 0.00000 0.00000 -0.00008 -0.00008 -3.14012 D7 3.14001 0.00000 0.00000 -0.00003 -0.00004 3.13998 D8 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00029 D9 0.00384 0.00000 0.00001 -0.00025 -0.00024 0.00360 D10 -3.13749 0.00000 0.00001 -0.00013 -0.00012 -3.13761 D11 -3.13969 0.00000 0.00000 0.00004 0.00004 -3.13964 D12 0.00217 0.00000 0.00001 0.00016 0.00017 0.00233 D13 -0.00286 0.00000 -0.00001 0.00007 0.00007 -0.00279 D14 3.13241 0.00000 -0.00002 0.00023 0.00022 3.13263 D15 3.13846 0.00000 -0.00001 -0.00005 -0.00006 3.13840 D16 -0.00945 0.00000 -0.00002 0.00011 0.00009 -0.00937 D17 3.08450 0.00000 -0.00010 0.00157 0.00147 3.08597 D18 -0.06063 0.00000 -0.00010 0.00139 0.00129 -0.05934 D19 -0.05682 0.00001 -0.00010 0.00170 0.00160 -0.05521 D20 3.08124 0.00000 -0.00010 0.00152 0.00142 3.08266 D21 0.00033 0.00000 0.00000 0.00010 0.00011 0.00043 D22 3.14000 0.00000 0.00000 -0.00001 -0.00002 3.13998 D23 -3.13499 0.00000 0.00001 -0.00005 -0.00004 -3.13503 D24 0.00468 0.00000 0.00001 -0.00017 -0.00017 0.00452 D25 0.00134 0.00000 0.00000 -0.00011 -0.00011 0.00122 D26 3.14100 0.00000 0.00000 -0.00009 -0.00009 3.14091 D27 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13832 D28 0.00134 0.00000 0.00000 0.00003 0.00004 0.00137 D29 -3.06807 -0.00142 -0.00006 -0.00003 -0.00009 -3.06817 D30 -0.05294 0.00142 0.00008 0.00016 0.00023 -0.05270 D31 0.07714 -0.00142 -0.00006 0.00015 0.00009 0.07723 D32 3.09227 0.00143 0.00007 0.00035 0.00042 3.09269 D33 2.70177 0.00563 0.00000 0.00000 0.00000 2.70177 D34 -0.31651 0.00286 -0.00013 -0.00018 -0.00032 -0.31683 D35 -0.31757 0.00285 -0.00013 -0.00016 -0.00030 -0.31786 D36 2.94734 0.00008 -0.00027 -0.00035 -0.00062 2.94672 D37 -3.06810 -0.00142 -0.00006 -0.00001 -0.00007 -3.06817 D38 0.07651 -0.00142 -0.00006 0.00008 0.00002 0.07653 D39 -0.05408 0.00142 0.00008 0.00021 0.00029 -0.05379 D40 3.09053 0.00142 0.00007 0.00030 0.00038 3.09091 D41 -0.06698 0.00000 -0.00010 0.00200 0.00190 -0.06509 D42 3.07440 0.00000 -0.00010 0.00191 0.00181 3.07621 D43 3.07166 0.00000 -0.00010 0.00191 0.00181 3.07347 D44 -0.07015 0.00000 -0.00010 0.00182 0.00173 -0.06842 D45 3.13795 0.00000 -0.00001 -0.00006 -0.00006 3.13789 D46 -0.01093 0.00000 -0.00002 0.00021 0.00020 -0.01073 D47 -0.00343 0.00000 -0.00001 0.00003 0.00002 -0.00341 D48 3.13087 0.00000 -0.00001 0.00030 0.00028 3.13116 D49 -3.13711 0.00000 0.00001 0.00005 0.00006 -3.13705 D50 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00239 D51 0.00428 0.00000 0.00001 -0.00003 -0.00002 0.00426 D52 -3.13940 0.00000 0.00000 -0.00009 -0.00009 -3.13948 D53 0.00055 0.00000 0.00000 0.00002 0.00003 0.00057 D54 3.13969 0.00000 0.00000 0.00013 0.00013 3.13982 D55 -3.13380 0.00000 0.00001 -0.00024 -0.00024 -3.13404 D56 0.00534 0.00000 0.00001 -0.00014 -0.00013 0.00521 D57 0.00160 0.00000 0.00000 -0.00007 -0.00007 0.00153 D58 3.14078 0.00000 0.00000 0.00009 0.00009 3.14088 D59 -3.13753 0.00000 0.00001 -0.00018 -0.00018 -3.13770 D60 0.00165 0.00000 0.00000 -0.00002 -0.00001 0.00164 D61 -0.00077 0.00000 0.00000 0.00007 0.00007 -0.00070 D62 3.13964 0.00000 0.00000 0.00011 0.00011 3.13975 D63 -3.13995 0.00000 0.00000 -0.00010 -0.00009 -3.14004 D64 0.00047 0.00000 0.00000 -0.00005 -0.00005 0.00041 D65 -0.00224 0.00000 0.00000 -0.00002 -0.00002 -0.00226 D66 3.14145 0.00000 0.00000 0.00004 0.00004 3.14150 D67 3.14053 0.00000 0.00000 -0.00006 -0.00006 3.14046 D68 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007116 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-5.866298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989623 1.194219 -0.268124 2 6 0 1.044908 1.419231 1.105599 3 6 0 1.339279 0.378425 2.007311 4 6 0 1.581684 -0.903333 1.472685 5 6 0 1.527490 -1.128154 0.101125 6 6 0 1.230596 -0.082068 -0.778428 7 1 0 1.189917 -0.262003 -1.849192 8 1 0 1.719756 -2.125264 -0.286640 9 1 0 1.820240 -1.729885 2.135659 10 6 0 1.377901 0.676311 3.439075 11 6 0 1.581258 -0.189332 4.458958 12 6 0 1.515403 0.185899 5.854779 13 6 0 1.228124 -0.680855 6.853305 14 6 0 1.056383 -0.380700 8.274857 15 6 0 1.248355 0.902182 8.826900 16 6 0 1.066396 1.130387 10.186858 17 6 0 0.688297 0.086429 11.037289 18 6 0 0.496001 -1.191073 10.509669 19 6 0 0.679307 -1.419494 9.147612 20 1 0 0.527685 -2.417961 8.743522 21 1 0 0.203771 -2.011964 11.159343 22 1 0 0.547852 0.268801 12.099165 23 1 0 1.222240 2.128368 10.588482 24 1 0 1.548972 1.726833 8.187221 25 1 0 1.109091 -1.732421 6.589310 26 1 0 1.595132 1.251337 6.069658 27 1 0 1.691694 -1.253566 4.251878 28 1 0 1.225774 1.726243 3.692348 29 1 0 0.856310 2.416736 1.496270 30 1 0 0.759239 2.016672 -0.940294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393126 0.000000 3 C 2.442413 1.408197 0.000000 4 C 2.789386 2.411884 1.409783 0.000000 5 C 2.412273 2.780472 2.436955 1.390920 0.000000 6 C 1.395488 2.416182 2.825634 2.421828 1.398591 7 H 2.158814 3.402700 3.912170 3.405827 2.160535 8 H 3.398883 3.867454 3.416933 2.146487 1.086994 9 H 3.875369 3.402808 2.166280 1.086109 2.141755 10 C 3.763284 2.471422 1.462934 2.530512 3.797417 11 C 4.960801 3.757682 2.528137 3.070444 4.458138 12 C 6.227607 4.929218 3.856306 4.515924 5.901815 13 C 7.368007 6.122096 4.961662 5.396812 6.773599 14 C 8.687194 7.391762 6.319686 6.842414 8.221346 15 C 9.103388 7.741267 6.840276 7.579939 8.963221 16 C 10.455458 9.085877 8.218570 8.963166 10.345802 17 C 11.363554 10.027064 9.058121 9.657092 11.035359 18 C 11.049620 9.775046 8.687032 9.106513 10.459719 19 C 9.776700 8.536159 7.392697 7.745012 9.090832 20 H 9.719618 8.563261 7.338596 7.501338 8.795126 21 H 11.894711 10.656377 9.526963 9.846778 11.172177 22 H 12.409730 11.064767 10.123433 10.740801 12.118752 23 H 10.899204 9.511015 8.758567 9.613437 10.985572 24 H 8.490547 7.106199 6.328780 7.211368 8.575334 25 H 7.456802 6.325197 5.050086 5.204861 6.529682 26 H 6.366897 4.997281 4.162944 5.076903 6.425725 27 H 5.187964 4.178666 2.797440 2.803333 4.155892 28 H 4.003018 2.611176 2.160751 3.459515 4.597336 29 H 2.150675 1.087753 2.156185 3.398467 3.868224 30 H 1.086885 2.150400 3.421794 3.876250 3.400690 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157727 2.488783 0.000000 9 H 3.399248 4.293137 2.456411 0.000000 10 C 4.287676 5.374155 4.674039 2.772063 0.000000 11 C 5.250208 6.320696 5.127155 2.797881 1.353091 12 C 6.644724 7.723842 6.565080 4.194641 2.468813 13 C 7.655188 8.712655 7.301154 4.869010 3.677132 14 C 9.059884 10.125626 8.762580 6.331945 4.960387 15 C 9.655640 10.739538 9.614794 7.213012 5.394114 16 C 11.033336 12.116951 10.987279 8.577368 6.770214 17 C 11.829356 12.900947 11.583906 9.155289 7.652214 18 C 11.366207 12.413144 10.905530 8.495173 7.366015 19 C 10.030897 11.069337 9.517655 7.110946 6.121097 20 H 9.829446 10.830157 9.113206 6.768160 6.199560 21 H 12.136278 13.162706 11.546496 9.171663 8.258810 22 H 12.900452 13.973213 12.669376 10.241347 8.709318 23 H 11.579842 12.665334 11.687994 9.310959 7.297036 24 H 9.151849 10.237870 9.309895 6.974517 4.865979 25 H 7.551291 8.566037 6.914183 4.510072 3.974699 26 H 6.986211 8.072335 7.198576 4.941124 2.701447 27 H 5.185460 6.201454 4.621557 2.172967 2.117437 28 H 4.822639 5.887536 5.559719 3.836860 1.090710 29 H 3.399759 4.298727 4.955206 4.304933 2.660005 30 H 2.157101 2.490771 4.301801 4.962248 4.621491 11 12 13 14 15 11 C 0.000000 12 C 1.446877 0.000000 13 C 2.469655 1.353088 0.000000 14 C 3.856579 2.527550 1.463010 0.000000 15 C 4.514548 3.068856 2.530117 1.409748 0.000000 16 C 5.900472 4.456520 3.797279 2.437054 1.390925 17 C 6.644386 5.249039 4.287874 2.825726 2.421764 18 C 6.228352 4.960164 3.763684 2.442359 2.789169 19 C 4.930546 3.757538 2.471969 1.408184 2.411815 20 H 4.943105 4.012544 2.661028 2.156293 3.398480 21 H 7.079167 5.889769 4.622024 3.421729 3.876041 22 H 7.723379 6.319445 5.374353 3.912262 3.405818 23 H 6.562903 5.125141 4.673683 3.416986 2.146483 24 H 4.191977 2.795691 2.771143 2.166107 1.086098 25 H 2.672538 2.093938 1.090712 2.161249 3.459384 26 H 2.161035 1.089810 2.117112 2.795835 2.800812 27 H 1.089803 2.161581 2.703761 4.165318 5.076872 28 H 2.093678 2.670703 3.973132 5.046513 5.200308 29 H 4.011816 4.940409 6.199286 7.335865 7.495713 30 H 5.890170 7.077891 8.260550 9.526526 9.842733 16 17 18 19 20 16 C 0.000000 17 C 1.398586 0.000000 18 C 2.412206 1.395483 0.000000 19 C 2.780605 2.416354 1.393189 0.000000 20 H 3.868359 3.399873 2.150705 1.087757 0.000000 21 H 3.400621 2.157062 1.086893 2.150399 2.471021 22 H 2.160588 1.086538 2.158801 3.402835 4.298772 23 H 1.086994 2.157786 3.398871 3.867584 4.955340 24 H 2.141769 3.399203 3.875138 3.402652 4.304860 25 H 4.597809 4.823878 4.004766 2.612958 2.334229 26 H 4.152773 5.182347 5.185282 4.176826 4.663983 27 H 6.426369 6.988863 6.371306 5.002067 4.783889 28 H 6.523734 7.544935 7.451118 6.320933 6.570853 29 H 8.787784 9.822913 9.715321 8.561018 8.718081 30 H 11.166618 12.132328 11.893720 10.657367 10.653444 21 22 23 24 25 21 H 0.000000 22 H 2.490692 0.000000 23 H 4.301803 2.488966 0.000000 24 H 4.962024 4.293182 2.456429 0.000000 25 H 4.667221 5.888836 5.559845 3.835786 0.000000 26 H 6.204023 6.198155 4.618225 2.170783 3.067423 27 H 7.106487 8.075017 7.197946 4.938631 2.456078 28 H 8.412769 8.559106 6.907850 4.506477 4.513132 29 H 10.649609 10.822669 9.104141 6.761994 6.574075 30 H 12.764782 13.157782 11.538610 9.166199 8.418612 26 27 28 29 30 26 H 0.000000 27 H 3.096480 0.000000 28 H 2.452257 3.067477 0.000000 29 H 4.777017 4.665014 2.331532 0.000000 30 H 7.100978 6.206656 4.665123 2.471096 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4754662 0.1450093 0.1381998 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6213446950 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000069 -0.000029 0.000013 Rot= 1.000000 0.000000 -0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114784403 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000128 -0.000002916 -0.000001906 2 6 0.000001712 0.000000927 -0.000001223 3 6 0.000000690 -0.000005292 -0.000000328 4 6 -0.000001260 0.000004123 0.000003652 5 6 0.000002451 -0.000001190 0.000002016 6 6 -0.000000377 0.000002913 -0.000002905 7 1 -0.000000135 0.000000090 0.000000043 8 1 -0.000000197 0.000000571 -0.000000412 9 1 -0.000000244 -0.000001115 0.000000870 10 6 0.005241092 0.001161949 -0.000060304 11 6 -0.005241414 -0.002329011 0.000373840 12 6 -0.005228630 0.002276648 -0.000859245 13 6 0.005229132 -0.001108099 0.000545772 14 6 0.000001021 0.000001071 0.000001755 15 6 -0.000001304 0.000000739 0.000001625 16 6 -0.000000364 0.000001042 0.000000726 17 6 -0.000001604 -0.000001127 -0.000001438 18 6 0.000000450 0.000002038 0.000000920 19 6 -0.000001265 -0.000002197 -0.000003524 20 1 0.000000054 0.000000161 0.000000375 21 1 0.000000407 -0.000000655 -0.000000548 22 1 -0.000000123 0.000000504 -0.000000117 23 1 0.000000204 -0.000000008 -0.000000318 24 1 -0.000000539 -0.000000568 -0.000001159 25 1 0.000000233 -0.000000614 0.000000332 26 1 -0.000000045 0.000001422 -0.000000511 27 1 -0.000000265 -0.000000389 0.000003021 28 1 0.000000501 -0.000000541 -0.000000461 29 1 -0.000000138 -0.000000707 -0.000000204 30 1 0.000000083 0.000000231 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005241414 RMS 0.001173736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005624545 RMS 0.000661179 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.17D-08 DEPred=-5.87D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.85D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00135 0.00148 0.01627 0.01773 0.01885 Eigenvalues --- 0.02009 0.02027 0.02055 0.02071 0.02107 Eigenvalues --- 0.02139 0.02150 0.02161 0.02175 0.02284 Eigenvalues --- 0.02336 0.02368 0.02396 0.02537 0.02583 Eigenvalues --- 0.02607 0.02675 0.02702 0.02744 0.02837 Eigenvalues --- 0.02892 0.12062 0.12388 0.12758 0.13466 Eigenvalues --- 0.13835 0.14600 0.15057 0.15559 0.15766 Eigenvalues --- 0.15910 0.15950 0.15989 0.16009 0.16054 Eigenvalues --- 0.16996 0.17168 0.20156 0.20928 0.21639 Eigenvalues --- 0.21835 0.21948 0.22315 0.22571 0.23598 Eigenvalues --- 0.24504 0.25493 0.33476 0.34028 0.34611 Eigenvalues --- 0.34854 0.34990 0.35052 0.35094 0.35138 Eigenvalues --- 0.35152 0.35178 0.35189 0.35212 0.35228 Eigenvalues --- 0.35266 0.35407 0.35508 0.36811 0.38123 Eigenvalues --- 0.39321 0.41747 0.42031 0.42336 0.42493 Eigenvalues --- 0.44659 0.45422 0.45782 0.46907 0.47497 Eigenvalues --- 0.48284 0.56732 0.599201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.03215459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10751 -0.10751 Iteration 1 RMS(Cart)= 0.00074456 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00000 0.00000 0.00001 0.00001 2.63263 R2 2.63709 0.00000 0.00000 -0.00001 -0.00001 2.63708 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66111 0.00000 0.00000 0.00001 0.00000 2.66111 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66410 0.00000 0.00000 -0.00001 -0.00001 2.66409 R7 2.76454 0.00000 0.00001 0.00001 0.00001 2.76456 R8 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R9 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R10 2.64295 0.00000 0.00000 0.00001 0.00001 2.64296 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55697 0.00000 -0.00001 0.00000 0.00000 2.55697 R14 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R15 2.73420 0.00000 0.00001 -0.00001 0.00000 2.73420 R16 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R17 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R18 2.05944 0.00000 0.00000 0.00000 0.00000 2.05945 R19 2.76469 0.00000 0.00000 -0.00001 0.00000 2.76469 R20 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R21 2.66404 0.00000 0.00000 0.00000 0.00000 2.66404 R22 2.66108 0.00000 0.00000 0.00000 0.00000 2.66108 R23 2.62847 0.00000 0.00000 0.00000 0.00000 2.62846 R24 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R25 2.64294 0.00000 0.00000 0.00000 0.00000 2.64295 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63275 0.00000 0.00000 0.00000 0.00000 2.63275 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 A2 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11803 0.00000 0.00000 0.00001 0.00000 2.11804 A5 2.08908 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A7 2.05454 0.00000 0.00000 -0.00001 -0.00001 2.05454 A8 2.07340 0.00000 0.00000 0.00001 0.00001 2.07341 A9 2.15524 0.00000 0.00000 0.00000 0.00000 2.15524 A10 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A11 2.09231 0.00000 0.00000 0.00001 0.00001 2.09232 A12 2.07998 0.00000 0.00000 -0.00001 -0.00001 2.07997 A13 2.10308 0.00000 0.00000 0.00001 0.00000 2.10309 A14 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A15 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09360 A16 2.08375 0.00000 0.00000 -0.00001 -0.00001 2.08374 A17 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A18 2.09883 0.00000 0.00000 0.00001 0.00001 2.09884 A19 2.22860 -0.00001 -0.00001 -0.00002 -0.00003 2.22858 A20 2.00379 0.00000 0.00000 0.00001 0.00001 2.00380 A21 2.05079 0.00000 0.00001 0.00001 0.00002 2.05080 A22 2.15843 0.00009 0.00001 0.00002 0.00003 2.15846 A23 2.09064 0.00029 -0.00002 0.00002 0.00001 2.09065 A24 2.02771 -0.00010 0.00001 -0.00005 -0.00004 2.02767 A25 2.15971 0.00009 -0.00002 0.00000 -0.00002 2.15969 A26 2.02687 -0.00009 0.00003 -0.00003 0.00000 2.02687 A27 2.09010 0.00030 -0.00001 0.00002 0.00001 2.09011 A28 2.22755 0.00000 0.00001 0.00001 0.00002 2.22757 A29 2.05120 0.00000 0.00000 0.00000 -0.00001 2.05120 A30 2.00443 0.00000 -0.00001 -0.00001 -0.00001 2.00442 A31 2.15461 0.00000 0.00000 0.00001 0.00001 2.15462 A32 2.07407 0.00000 0.00000 -0.00001 -0.00001 2.07406 A33 2.05450 0.00000 0.00000 0.00001 0.00000 2.05451 A34 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A35 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09209 A36 2.08001 0.00000 0.00000 0.00000 0.00000 2.08002 A37 2.10299 0.00000 0.00000 -0.00001 0.00000 2.10299 A38 2.08648 0.00000 0.00000 0.00000 0.00000 2.08648 A39 2.09371 0.00000 0.00000 0.00001 0.00000 2.09371 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09893 0.00000 0.00000 -0.00001 -0.00001 2.09892 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A44 2.09724 0.00000 0.00000 0.00000 0.00001 2.09724 A45 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A46 2.11789 0.00000 0.00000 -0.00001 -0.00001 2.11789 A47 2.07626 0.00000 0.00000 0.00001 0.00001 2.07627 A48 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 D1 -0.00203 0.00000 0.00003 -0.00002 0.00000 -0.00203 D2 3.14122 0.00000 -0.00001 0.00000 0.00000 3.14122 D3 3.14074 0.00000 0.00002 -0.00002 0.00000 3.14074 D4 0.00080 0.00000 -0.00001 0.00000 0.00000 0.00080 D5 -0.00044 0.00000 -0.00001 0.00002 0.00002 -0.00042 D6 -3.14012 0.00000 -0.00001 -0.00001 -0.00002 -3.14014 D7 3.13998 0.00000 0.00000 0.00002 0.00002 3.13999 D8 0.00029 0.00000 -0.00001 -0.00001 -0.00002 0.00027 D9 0.00360 0.00000 -0.00003 -0.00001 -0.00004 0.00356 D10 -3.13761 0.00000 -0.00001 0.00001 -0.00001 -3.13762 D11 -3.13964 0.00000 0.00000 -0.00003 -0.00003 -3.13967 D12 0.00233 0.00000 0.00002 -0.00002 0.00000 0.00234 D13 -0.00279 0.00000 0.00001 0.00004 0.00005 -0.00274 D14 3.13263 0.00000 0.00002 0.00008 0.00011 3.13274 D15 3.13840 0.00000 -0.00001 0.00002 0.00002 3.13841 D16 -0.00937 0.00000 0.00001 0.00007 0.00008 -0.00929 D17 3.08597 0.00000 0.00016 0.00047 0.00063 3.08660 D18 -0.05934 0.00000 0.00014 0.00043 0.00057 -0.05877 D19 -0.05521 0.00000 0.00017 0.00049 0.00066 -0.05455 D20 3.08266 0.00000 0.00015 0.00045 0.00060 3.08327 D21 0.00043 0.00000 0.00001 -0.00004 -0.00003 0.00041 D22 3.13998 0.00000 0.00000 0.00002 0.00002 3.14000 D23 -3.13503 0.00000 0.00000 -0.00008 -0.00009 -3.13512 D24 0.00452 0.00000 -0.00002 -0.00002 -0.00004 0.00448 D25 0.00122 0.00000 -0.00001 0.00001 0.00000 0.00122 D26 3.14091 0.00000 -0.00001 0.00004 0.00003 3.14094 D27 -3.13832 0.00000 0.00000 -0.00005 -0.00005 -3.13837 D28 0.00137 0.00000 0.00000 -0.00002 -0.00002 0.00136 D29 -3.06817 -0.00142 -0.00001 0.00010 0.00009 -3.06808 D30 -0.05270 0.00142 0.00003 0.00002 0.00004 -0.05266 D31 0.07723 -0.00142 0.00001 0.00013 0.00014 0.07738 D32 3.09269 0.00142 0.00005 0.00005 0.00010 3.09279 D33 2.70177 0.00562 0.00000 0.00000 0.00000 2.70177 D34 -0.31683 0.00286 -0.00003 0.00004 0.00000 -0.31683 D35 -0.31786 0.00286 -0.00003 0.00008 0.00004 -0.31782 D36 2.94672 0.00009 -0.00007 0.00011 0.00005 2.94677 D37 -3.06817 -0.00142 -0.00001 0.00005 0.00004 -3.06813 D38 0.07653 -0.00142 0.00000 0.00010 0.00010 0.07663 D39 -0.05379 0.00142 0.00003 0.00001 0.00004 -0.05375 D40 3.09091 0.00142 0.00004 0.00006 0.00010 3.09101 D41 -0.06509 0.00000 0.00020 0.00042 0.00062 -0.06447 D42 3.07621 0.00000 0.00019 0.00040 0.00059 3.07680 D43 3.07347 0.00000 0.00019 0.00037 0.00056 3.07403 D44 -0.06842 0.00000 0.00019 0.00035 0.00053 -0.06789 D45 3.13789 0.00000 -0.00001 0.00003 0.00002 3.13791 D46 -0.01073 0.00000 0.00002 0.00005 0.00007 -0.01066 D47 -0.00341 0.00000 0.00000 0.00005 0.00005 -0.00336 D48 3.13116 0.00000 0.00003 0.00007 0.00010 3.13126 D49 -3.13705 0.00000 0.00001 -0.00004 -0.00003 -3.13708 D50 0.00239 0.00000 0.00000 0.00001 0.00000 0.00240 D51 0.00426 0.00000 0.00000 -0.00005 -0.00006 0.00420 D52 -3.13948 0.00000 -0.00001 -0.00001 -0.00002 -3.13951 D53 0.00057 0.00000 0.00000 -0.00003 -0.00002 0.00055 D54 3.13982 0.00000 0.00001 -0.00002 -0.00001 3.13981 D55 -3.13404 0.00000 -0.00003 -0.00004 -0.00007 -3.13411 D56 0.00521 0.00000 -0.00001 -0.00004 -0.00005 0.00515 D57 0.00153 0.00000 -0.00001 0.00000 0.00000 0.00153 D58 3.14088 0.00000 0.00001 -0.00001 0.00000 3.14087 D59 -3.13770 0.00000 -0.00002 0.00000 -0.00002 -3.13772 D60 0.00164 0.00000 0.00000 -0.00002 -0.00002 0.00162 D61 -0.00070 0.00000 0.00001 -0.00001 0.00000 -0.00070 D62 3.13975 0.00000 0.00001 -0.00002 -0.00001 3.13975 D63 -3.14004 0.00000 -0.00001 0.00001 0.00000 -3.14004 D64 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00041 D65 -0.00226 0.00000 0.00000 0.00003 0.00003 -0.00223 D66 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14149 D67 3.14046 0.00000 -0.00001 0.00004 0.00004 3.14050 D68 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002894 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-2.386628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990385 1.194333 -0.268224 2 6 0 1.045690 1.419411 1.105490 3 6 0 1.339291 0.378479 2.007312 4 6 0 1.580858 -0.903482 1.472806 5 6 0 1.526657 -1.128367 0.101255 6 6 0 1.230558 -0.082147 -0.778412 7 1 0 1.189841 -0.262138 -1.849165 8 1 0 1.718250 -2.125643 -0.286415 9 1 0 1.818709 -1.730170 2.135865 10 6 0 1.377985 0.676443 3.439064 11 6 0 1.581343 -0.189180 4.458963 12 6 0 1.515475 0.186032 5.854788 13 6 0 1.228203 -0.680756 6.853287 14 6 0 1.056390 -0.380664 8.274842 15 6 0 1.247565 0.902358 8.826836 16 6 0 1.065602 1.130474 10.186807 17 6 0 0.688266 0.086284 11.037296 18 6 0 0.496737 -1.191350 10.509719 19 6 0 0.680041 -1.419679 9.147646 20 1 0 0.529022 -2.418252 8.743593 21 1 0 0.205109 -2.012422 11.159435 22 1 0 0.547817 0.268589 12.099183 23 1 0 1.220831 2.128566 10.588393 24 1 0 1.547521 1.727201 8.187095 25 1 0 1.109293 -1.732331 6.589268 26 1 0 1.595182 1.251469 6.069685 27 1 0 1.691754 -1.253421 4.251911 28 1 0 1.225974 1.726402 3.692290 29 1 0 0.857719 2.417069 1.496066 30 1 0 0.760609 2.016889 -0.940477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393129 0.000000 3 C 2.442420 1.408199 0.000000 4 C 2.789385 2.411878 1.409778 0.000000 5 C 2.412268 2.780465 2.436954 1.390922 0.000000 6 C 1.395485 2.416182 2.825642 2.421834 1.398593 7 H 2.158811 3.402700 3.912179 3.405835 2.160541 8 H 3.398876 3.867446 3.416931 2.146488 1.086993 9 H 3.875369 3.402807 2.166280 1.086110 2.141751 10 C 3.763300 2.471435 1.462940 2.530512 3.797421 11 C 4.960811 3.757695 2.528126 3.070401 4.458103 12 C 6.227654 4.929275 3.856313 4.515870 5.901772 13 C 7.368069 6.122188 4.961633 5.396624 6.773431 14 C 8.687287 7.391887 6.319673 6.842229 8.221176 15 C 9.103379 7.741272 6.840232 7.579835 8.963119 16 C 10.455497 9.085935 8.218549 8.963051 10.345690 17 C 11.363707 10.027250 9.058136 9.656905 11.035183 18 C 11.049852 9.775324 8.687070 9.106260 10.459485 19 C 9.776911 8.536416 7.392723 7.744746 9.090589 20 H 9.719901 8.563598 7.338646 7.501015 8.794832 21 H 11.895012 10.656728 9.527021 9.846482 11.171901 22 H 12.409900 11.064970 10.123456 10.740615 12.118576 23 H 10.899175 9.510995 8.758526 9.613368 10.985499 24 H 8.490392 7.106032 6.328675 7.211330 8.575284 25 H 7.456857 6.325295 5.050024 5.204570 6.529417 26 H 6.366957 4.997338 4.162988 5.076940 6.425767 27 H 5.187971 4.178684 2.797419 2.803245 4.155820 28 H 4.003032 2.611184 2.160761 3.459529 4.597352 29 H 2.150675 1.087752 2.156185 3.398460 3.868216 30 H 1.086885 2.150403 3.421801 3.876250 3.400687 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157725 2.488786 0.000000 9 H 3.399251 4.293141 2.456405 0.000000 10 C 4.287691 5.374170 4.674041 2.772067 0.000000 11 C 5.250200 6.320687 5.127109 2.797817 1.353090 12 C 6.644730 7.723846 6.565008 4.194541 2.468832 13 C 7.655140 8.712600 7.300903 4.868680 3.677138 14 C 9.059848 10.125581 8.762313 6.331615 4.960408 15 C 9.655585 10.739478 9.614659 7.212871 5.394083 16 C 11.033299 12.116907 10.987112 8.577187 6.770212 17 C 11.829344 12.900925 11.583605 9.154938 7.652263 18 C 11.366209 12.413132 10.905113 8.494667 7.366099 19 C 10.030886 11.069311 9.517235 7.110418 6.121173 20 H 9.829451 10.830145 9.112679 6.767482 6.199669 21 H 12.136296 13.162707 11.545990 9.171052 8.258920 22 H 12.900449 13.973199 12.669068 10.240992 8.709373 23 H 11.579792 12.665278 11.687906 9.310883 7.297003 24 H 9.151749 10.237769 9.309883 6.974550 4.865864 25 H 7.551193 8.565928 6.913794 4.509555 3.974692 26 H 6.986266 8.072392 7.198614 4.941163 2.701481 27 H 5.185434 6.201427 4.621458 2.172800 2.117439 28 H 4.822659 5.887556 5.559737 3.836885 1.090708 29 H 3.399756 4.298724 4.955198 4.304932 2.660018 30 H 2.157098 2.490767 4.301796 4.962249 4.621508 11 12 13 14 15 11 C 0.000000 12 C 1.446876 0.000000 13 C 2.469644 1.353089 0.000000 14 C 3.856575 2.527561 1.463009 0.000000 15 C 4.514552 3.068871 2.530123 1.409748 0.000000 16 C 5.900481 4.456540 3.797282 2.437054 1.390924 17 C 6.644391 5.249058 4.287868 2.825722 2.421760 18 C 6.228351 4.960180 3.763674 2.442355 2.789167 19 C 4.930539 3.757548 2.471956 1.408182 2.411816 20 H 4.943095 4.012552 2.661014 2.156295 3.398482 21 H 7.079163 5.889782 4.622008 3.421723 3.876038 22 H 7.723385 6.319465 5.374347 3.912257 3.405813 23 H 6.562913 5.125160 4.673688 3.416986 2.146481 24 H 4.191972 2.795690 2.771149 2.166103 1.086098 25 H 2.672517 2.093935 1.090713 2.161241 3.459395 26 H 2.161039 1.089812 2.117121 2.795867 2.800821 27 H 1.089803 2.161554 2.703698 4.165257 5.076872 28 H 2.093688 2.670758 3.973200 5.046610 5.200296 29 H 4.011848 4.940509 6.199484 7.336115 7.495767 30 H 5.890187 7.077958 8.260672 9.526692 9.842750 16 17 18 19 20 16 C 0.000000 17 C 1.398587 0.000000 18 C 2.412208 1.395482 0.000000 19 C 2.780610 2.416355 1.393190 0.000000 20 H 3.868364 3.399872 2.150705 1.087756 0.000000 21 H 3.400624 2.157064 1.086893 2.150395 2.471014 22 H 2.160585 1.086538 2.158802 3.402837 4.298773 23 H 1.086993 2.157789 3.398874 3.867589 4.955344 24 H 2.141770 3.399202 3.875135 3.402651 4.304859 25 H 4.597809 4.823854 4.004724 2.612911 2.334162 26 H 4.152805 5.182403 5.185349 4.176883 4.664046 27 H 6.426353 6.988794 6.371191 5.001942 4.783720 28 H 6.523773 7.545080 7.451336 6.321137 6.571115 29 H 8.787919 9.823255 9.715809 8.561477 8.718659 30 H 11.166701 12.132581 11.894092 10.657707 10.653888 21 22 23 24 25 21 H 0.000000 22 H 2.490700 0.000000 23 H 4.301809 2.488965 0.000000 24 H 4.962021 4.293180 2.456431 0.000000 25 H 4.667164 5.888811 5.559853 3.835813 0.000000 26 H 6.204098 6.198214 4.618241 2.170717 3.067429 27 H 7.106341 8.074948 7.197958 4.938682 2.455984 28 H 8.413039 8.559262 6.907821 4.506292 4.513196 29 H 10.650210 10.823035 9.104147 6.761775 6.574308 30 H 12.765258 13.158061 11.538593 9.166009 8.418748 26 27 28 29 30 26 H 0.000000 27 H 3.096467 0.000000 28 H 2.452323 3.067486 0.000000 29 H 4.777078 4.665061 2.331530 0.000000 30 H 7.101040 6.206679 4.665134 2.471097 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4754916 0.1450116 0.1381982 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6218273134 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000009 0.000014 -0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114784427 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000346 -0.000000425 0.000000521 2 6 0.000000369 -0.000000045 -0.000001084 3 6 0.000000131 -0.000000198 0.000001535 4 6 0.000000202 0.000000313 -0.000000160 5 6 0.000000876 -0.000000340 0.000001190 6 6 -0.000000052 0.000000367 -0.000001017 7 1 0.000000459 -0.000000329 0.000000255 8 1 0.000000459 -0.000000107 -0.000000155 9 1 0.000000062 -0.000000427 0.000000001 10 6 0.005243235 0.001159129 -0.000064875 11 6 -0.005245408 -0.002331284 0.000378425 12 6 -0.005229315 0.002280233 -0.000860371 13 6 0.005230901 -0.001107440 0.000545204 14 6 -0.000000430 0.000000506 -0.000000135 15 6 -0.000000334 0.000000744 0.000000764 16 6 -0.000000609 0.000000059 -0.000000226 17 6 -0.000000050 -0.000000223 -0.000000008 18 6 0.000000032 0.000000601 0.000000128 19 6 -0.000000372 -0.000000819 -0.000000686 20 1 -0.000000046 0.000000099 0.000000091 21 1 -0.000000285 -0.000000027 0.000000090 22 1 -0.000000598 -0.000000015 -0.000000070 23 1 -0.000000381 0.000000040 -0.000000084 24 1 -0.000000255 -0.000000320 -0.000000480 25 1 0.000000224 -0.000000128 0.000000104 26 1 0.000000034 0.000000424 -0.000000595 27 1 0.000000495 -0.000000258 0.000001216 28 1 0.000000253 -0.000000244 0.000000103 29 1 -0.000000070 -0.000000028 0.000000065 30 1 0.000000130 0.000000144 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245408 RMS 0.001174276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005625664 RMS 0.000661311 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.42D-08 DEPred=-2.39D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.73D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00128 0.00147 0.01622 0.01774 0.01884 Eigenvalues --- 0.02006 0.02029 0.02055 0.02073 0.02107 Eigenvalues --- 0.02139 0.02149 0.02162 0.02175 0.02283 Eigenvalues --- 0.02334 0.02357 0.02399 0.02532 0.02574 Eigenvalues --- 0.02605 0.02668 0.02699 0.02734 0.02838 Eigenvalues --- 0.02892 0.12040 0.12445 0.12743 0.13454 Eigenvalues --- 0.13854 0.14608 0.15033 0.15569 0.15758 Eigenvalues --- 0.15896 0.15934 0.15962 0.16008 0.16039 Eigenvalues --- 0.16859 0.17284 0.19959 0.20840 0.21640 Eigenvalues --- 0.21823 0.21945 0.22316 0.22574 0.23580 Eigenvalues --- 0.24443 0.25506 0.33452 0.34141 0.34610 Eigenvalues --- 0.34857 0.34985 0.35051 0.35094 0.35140 Eigenvalues --- 0.35152 0.35178 0.35192 0.35212 0.35230 Eigenvalues --- 0.35265 0.35409 0.35506 0.36805 0.38127 Eigenvalues --- 0.39290 0.41741 0.42016 0.42316 0.42488 Eigenvalues --- 0.44604 0.45393 0.45790 0.46913 0.47498 Eigenvalues --- 0.48387 0.56726 0.599581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.03209470D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15672 -0.17026 0.01354 Iteration 1 RMS(Cart)= 0.00009732 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00000 0.00000 0.00000 0.00000 2.63263 R2 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66111 0.00000 0.00000 0.00000 0.00000 2.66111 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66409 0.00000 0.00000 0.00000 0.00000 2.66410 R7 2.76456 0.00000 0.00000 0.00000 0.00000 2.76455 R8 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R9 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R10 2.64296 0.00000 0.00000 0.00000 0.00000 2.64296 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R14 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R15 2.73420 0.00000 0.00000 0.00000 0.00000 2.73420 R16 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R17 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R18 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R19 2.76469 0.00000 0.00000 0.00000 0.00000 2.76468 R20 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R21 2.66404 0.00000 0.00000 0.00000 0.00000 2.66404 R22 2.66108 0.00000 0.00000 0.00000 0.00000 2.66108 R23 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R24 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R25 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63275 0.00000 0.00000 0.00000 0.00000 2.63275 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 A2 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11804 0.00000 0.00000 0.00000 0.00000 2.11804 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A7 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 A8 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A9 2.15524 0.00000 0.00000 0.00000 0.00000 2.15524 A10 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A11 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A12 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A13 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A14 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A15 2.09360 0.00000 0.00000 0.00000 0.00000 2.09359 A16 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A17 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A18 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A19 2.22858 0.00000 0.00000 0.00000 -0.00001 2.22857 A20 2.00380 0.00000 0.00000 0.00000 0.00001 2.00380 A21 2.05080 0.00000 0.00000 0.00000 0.00000 2.05081 A22 2.15846 0.00009 0.00000 0.00000 0.00000 2.15846 A23 2.09065 0.00029 0.00000 0.00001 0.00001 2.09066 A24 2.02767 -0.00009 -0.00001 0.00000 -0.00001 2.02766 A25 2.15969 0.00009 0.00000 0.00000 0.00000 2.15969 A26 2.02687 -0.00009 0.00000 0.00000 -0.00001 2.02686 A27 2.09011 0.00030 0.00000 0.00000 0.00000 2.09012 A28 2.22757 0.00000 0.00000 0.00000 0.00000 2.22757 A29 2.05120 0.00000 0.00000 0.00000 0.00000 2.05119 A30 2.00442 0.00000 0.00000 0.00000 0.00000 2.00442 A31 2.15462 0.00000 0.00000 0.00000 0.00000 2.15462 A32 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A33 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A34 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A35 2.09209 0.00000 0.00000 0.00000 0.00000 2.09208 A36 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A37 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A38 2.08648 0.00000 0.00000 0.00000 0.00000 2.08648 A39 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A44 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11789 0.00000 0.00000 0.00000 0.00000 2.11788 A47 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A48 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 D1 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D2 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D3 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D4 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D5 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D6 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D7 3.13999 0.00000 0.00000 0.00000 0.00000 3.14000 D8 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D9 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D10 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D11 -3.13967 0.00000 -0.00001 0.00000 -0.00001 -3.13968 D12 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D13 -0.00274 0.00000 0.00001 0.00000 0.00001 -0.00274 D14 3.13274 0.00000 0.00001 0.00001 0.00002 3.13276 D15 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D16 -0.00929 0.00000 0.00001 0.00000 0.00001 -0.00928 D17 3.08660 0.00000 0.00008 0.00001 0.00008 3.08668 D18 -0.05877 0.00000 0.00007 0.00001 0.00008 -0.05869 D19 -0.05455 0.00000 0.00008 0.00001 0.00009 -0.05446 D20 3.08327 0.00000 0.00008 0.00001 0.00008 3.08335 D21 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D22 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D23 -3.13512 0.00000 -0.00001 -0.00001 -0.00002 -3.13514 D24 0.00448 0.00000 0.00000 -0.00001 -0.00001 0.00447 D25 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D26 3.14094 0.00000 0.00001 0.00000 0.00001 3.14095 D27 -3.13837 0.00000 -0.00001 0.00000 -0.00001 -3.13837 D28 0.00136 0.00000 0.00000 0.00000 0.00000 0.00135 D29 -3.06808 -0.00142 0.00001 0.00000 0.00001 -3.06806 D30 -0.05266 0.00142 0.00000 0.00001 0.00001 -0.05265 D31 0.07738 -0.00142 0.00002 0.00000 0.00002 0.07740 D32 3.09279 0.00142 0.00001 0.00001 0.00002 3.09281 D33 2.70177 0.00563 0.00000 0.00000 0.00000 2.70177 D34 -0.31683 0.00286 0.00000 0.00001 0.00001 -0.31682 D35 -0.31782 0.00286 0.00001 -0.00001 0.00000 -0.31782 D36 2.94677 0.00009 0.00002 -0.00001 0.00001 2.94678 D37 -3.06813 -0.00142 0.00001 0.00001 0.00002 -3.06811 D38 0.07663 -0.00142 0.00002 0.00001 0.00002 0.07666 D39 -0.05375 0.00142 0.00000 0.00001 0.00001 -0.05374 D40 3.09101 0.00142 0.00001 0.00000 0.00001 3.09103 D41 -0.06447 0.00000 0.00007 -0.00001 0.00006 -0.06440 D42 3.07680 0.00000 0.00007 -0.00001 0.00006 3.07686 D43 3.07403 0.00000 0.00006 0.00000 0.00006 3.07409 D44 -0.06789 0.00000 0.00006 0.00000 0.00006 -0.06783 D45 3.13791 0.00000 0.00000 0.00000 0.00000 3.13792 D46 -0.01066 0.00000 0.00001 0.00000 0.00001 -0.01065 D47 -0.00336 0.00000 0.00001 0.00000 0.00001 -0.00335 D48 3.13126 0.00000 0.00001 0.00000 0.00001 3.13126 D49 -3.13708 0.00000 -0.00001 0.00000 -0.00001 -3.13709 D50 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D51 0.00420 0.00000 -0.00001 0.00000 -0.00001 0.00420 D52 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D53 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D54 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D55 -3.13411 0.00000 -0.00001 0.00000 0.00000 -3.13411 D56 0.00515 0.00000 -0.00001 0.00000 0.00000 0.00515 D57 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D58 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D59 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13773 D60 0.00162 0.00000 0.00000 0.00001 0.00000 0.00163 D61 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D62 3.13975 0.00000 0.00000 0.00001 0.00001 3.13975 D63 -3.14004 0.00000 0.00000 -0.00001 -0.00001 -3.14005 D64 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D65 -0.00223 0.00000 0.00001 0.00000 0.00000 -0.00223 D66 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D67 3.14050 0.00000 0.00001 -0.00001 0.00000 3.14050 D68 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-5.263210D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4082 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4629 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3531 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4469 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0898 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3531 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0898 -DE/DX = 0.0 ! ! R19 R(13,14) 1.463 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4097 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4082 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0964 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7367 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3547 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6951 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9502 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7164 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7975 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9444 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.881 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4981 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5475 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9543 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3897 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3556 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2546 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6882 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8091 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5024 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6706 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.7854 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 116.1768 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7413 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1311 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.7547 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.6303 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5248 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8446 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4505 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8349 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7146 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9548 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8679 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1762 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4923 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5467 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9608 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3854 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2594 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3551 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1064 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1633 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7303 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.346 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9614 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1161 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9786 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9511 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0457 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0241 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9169 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9085 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.204 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.7722 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.89 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1338 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1572 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.4927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8178 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.5323 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 176.8492 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -3.3671 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -3.1256 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 176.6582 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0233 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9089 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.6291 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.2565 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0699 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9628 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.8152 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0777 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -175.7879 -DE/DX = -0.0014 ! ! D30 D(3,10,11,27) -3.0174 -DE/DX = 0.0014 ! ! D31 D(28,10,11,12) 4.4334 -DE/DX = -0.0014 ! ! D32 D(28,10,11,27) 177.2039 -DE/DX = 0.0014 ! ! D33 D(10,11,12,13) 154.8001 -DE/DX = 0.0056 ! ! D34 D(10,11,12,26) -18.1529 -DE/DX = 0.0029 ! ! D35 D(27,11,12,13) -18.2096 -DE/DX = 0.0029 ! ! D36 D(27,11,12,26) 168.8373 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -175.7908 -DE/DX = -0.0014 ! ! D38 D(11,12,13,25) 4.3907 -DE/DX = -0.0014 ! ! D39 D(26,12,13,14) -3.0796 -DE/DX = 0.0014 ! ! D40 D(26,12,13,25) 177.1019 -DE/DX = 0.0014 ! ! D41 D(12,13,14,15) -3.6936 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 176.2876 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 176.129 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -3.8897 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.7891 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.6108 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.1923 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.4077 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.7415 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1373 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.2408 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8804 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0317 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8981 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.5711 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.2953 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0877 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9588 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.7782 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.093 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0402 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8943 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9112 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0233 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1278 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9943 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9374 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01836495 RMS(Int)= 0.00369384 Iteration 2 RMS(Cart)= 0.00017388 RMS(Int)= 0.00369329 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00369329 Iteration 1 RMS(Cart)= 0.00931006 RMS(Int)= 0.00187690 Iteration 2 RMS(Cart)= 0.00472659 RMS(Int)= 0.00209848 Iteration 3 RMS(Cart)= 0.00240154 RMS(Int)= 0.00235080 Iteration 4 RMS(Cart)= 0.00122070 RMS(Int)= 0.00250428 Iteration 5 RMS(Cart)= 0.00062061 RMS(Int)= 0.00258755 Iteration 6 RMS(Cart)= 0.00031555 RMS(Int)= 0.00263109 Iteration 7 RMS(Cart)= 0.00016045 RMS(Int)= 0.00265353 Iteration 8 RMS(Cart)= 0.00008159 RMS(Int)= 0.00266501 Iteration 9 RMS(Cart)= 0.00004149 RMS(Int)= 0.00267087 Iteration 10 RMS(Cart)= 0.00002110 RMS(Int)= 0.00267386 Iteration 11 RMS(Cart)= 0.00001073 RMS(Int)= 0.00267537 Iteration 12 RMS(Cart)= 0.00000546 RMS(Int)= 0.00267615 Iteration 13 RMS(Cart)= 0.00000277 RMS(Int)= 0.00267654 Iteration 14 RMS(Cart)= 0.00000141 RMS(Int)= 0.00267674 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00267684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038916 1.201733 -0.280718 2 6 0 1.072897 1.426046 1.093827 3 6 0 1.330455 0.380046 2.000846 4 6 0 1.558163 -0.906293 1.470773 5 6 0 1.525253 -1.130433 0.098411 6 6 0 1.264887 -0.079094 -0.786503 7 1 0 1.240705 -0.258534 -1.857860 8 1 0 1.705541 -2.131176 -0.285747 9 1 0 1.768355 -1.737111 2.138051 10 6 0 1.348099 0.677552 3.433119 11 6 0 1.516584 -0.191471 4.456531 12 6 0 1.450757 0.187698 5.851287 13 6 0 1.198012 -0.682155 6.856489 14 6 0 1.047056 -0.382309 8.280475 15 6 0 1.224715 0.905185 8.826557 16 6 0 1.063803 1.132749 10.189285 17 6 0 0.721626 0.083544 11.048494 18 6 0 0.543961 -1.198518 10.526821 19 6 0 0.706176 -1.426275 9.161966 20 1 0 0.566147 -2.428315 8.762551 21 1 0 0.279620 -2.023478 11.183304 22 1 0 0.597532 0.265446 12.112496 23 1 0 1.207999 2.134382 10.586155 24 1 0 1.497487 1.734090 8.179882 25 1 0 1.093602 -1.736299 6.596577 26 1 0 1.530121 1.253952 6.062232 27 1 0 1.626398 -1.256527 4.253382 28 1 0 1.210765 1.730196 3.683602 29 1 0 0.896176 2.427104 1.480958 30 1 0 0.836870 2.028264 -0.957040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393142 0.000000 3 C 2.442478 1.408239 0.000000 4 C 2.789464 2.411923 1.409785 0.000000 5 C 2.412314 2.780479 2.436955 1.390935 0.000000 6 C 1.395492 2.416184 2.825672 2.421892 1.398634 7 H 2.158813 3.402708 3.912218 3.405902 2.160595 8 H 3.398925 3.867466 3.416933 2.146491 1.086999 9 H 3.875478 3.402886 2.166318 1.086141 2.141796 10 C 3.763369 2.471491 1.462952 2.530512 3.797429 11 C 4.960918 3.757791 2.528174 3.070415 4.458131 12 C 6.228914 4.930488 3.857119 4.516332 5.902424 13 C 7.383365 6.137462 4.972231 5.402396 6.780830 14 C 8.706508 7.410717 6.332080 6.848929 8.230099 15 C 9.113996 7.751739 6.846699 7.582889 8.967419 16 C 10.470260 9.100190 8.227284 8.967415 10.351844 17 C 11.388682 10.050925 9.072955 9.665005 11.046442 18 C 11.081926 9.805585 8.706474 9.117347 10.474699 19 C 9.807213 8.565342 7.411758 7.755689 9.105297 20 H 9.756099 8.597804 7.361502 7.514697 8.813155 21 H 11.933244 10.692336 9.549801 9.859819 11.190352 22 H 12.436366 11.089817 10.138825 10.749049 12.130432 23 H 10.908132 9.519679 8.763574 9.615535 10.988742 24 H 8.489726 7.105445 6.327860 7.210232 8.574172 25 H 7.478784 6.346740 5.065151 5.213309 6.540608 26 H 6.362155 4.992366 4.159138 5.074341 6.422809 27 H 5.190977 4.181548 2.799977 2.805394 4.158114 28 H 4.003079 2.611216 2.160764 3.459533 4.597358 29 H 2.150677 1.087758 2.156231 3.398509 3.868235 30 H 1.086916 2.150448 3.421891 3.876359 3.400767 6 7 8 9 10 6 C 0.000000 7 H 1.086550 0.000000 8 H 2.157771 2.488855 0.000000 9 H 3.399341 4.293241 2.456427 0.000000 10 C 4.287732 5.374221 4.674044 2.772077 0.000000 11 C 5.250274 6.320770 5.127120 2.797810 1.353129 12 C 6.645749 7.724908 6.565462 4.194506 2.469419 13 C 7.667039 8.724744 7.305395 4.868458 3.686569 14 C 9.074661 10.140939 8.767685 6.331282 4.970995 15 C 9.663402 10.747617 9.616900 7.212031 5.399649 16 C 11.044316 12.128506 10.990511 8.576413 6.777448 17 C 11.848575 12.921317 11.590431 9.154585 7.664154 18 C 11.391407 12.439829 10.914704 8.494745 7.381523 19 C 10.054804 11.094409 9.526537 7.110571 6.136598 20 H 9.858575 10.860760 9.124594 6.768092 6.217773 21 H 12.166661 13.195100 11.557854 9.171419 8.276628 22 H 12.920845 13.994966 12.676274 10.240635 8.721512 23 H 11.586201 12.672041 11.689345 9.309829 7.301226 24 H 9.150835 10.236833 9.308622 6.973258 4.865218 25 H 7.568721 8.583877 6.920750 4.509295 3.987344 26 H 6.982301 8.068409 7.196298 4.939879 2.697703 27 H 5.188206 6.204195 4.623307 2.173876 2.119184 28 H 4.822685 5.887593 5.559742 3.836907 1.090717 29 H 3.399758 4.298727 4.955223 4.305016 2.660095 30 H 2.157136 2.490784 4.301879 4.962389 4.621609 11 12 13 14 15 11 C 0.000000 12 C 1.446875 0.000000 13 C 2.470235 1.353128 0.000000 14 C 3.857386 2.527614 1.463021 0.000000 15 C 4.514972 3.068894 2.530124 1.409755 0.000000 16 C 5.901105 4.456577 3.797291 2.437055 1.390937 17 C 6.645417 5.249137 4.287907 2.825749 2.421817 18 C 6.229652 4.960292 3.763742 2.442412 2.789246 19 C 4.931797 3.757646 2.472012 1.408223 2.411864 20 H 4.944554 4.012670 2.661091 2.156343 3.398534 21 H 7.080664 5.889929 4.622111 3.421814 3.876148 22 H 7.724457 6.319555 5.374396 3.912294 3.405880 23 H 6.563316 5.125181 4.673691 3.416987 2.146483 24 H 4.191836 2.795686 2.771153 2.166137 1.086129 25 H 2.673052 2.093987 1.090722 2.161242 3.459399 26 H 2.160488 1.089813 2.118879 2.798446 2.802928 27 H 1.089804 2.161004 2.699923 4.161414 5.074276 28 H 2.093740 2.671283 3.985827 5.061691 5.208726 29 H 4.011967 4.941890 6.217309 7.358600 7.508795 30 H 5.890329 7.079396 8.278165 9.549173 9.855480 16 17 18 19 20 16 C 0.000000 17 C 1.398627 0.000000 18 C 2.412255 1.395489 0.000000 19 C 2.780627 2.416357 1.393204 0.000000 20 H 3.868386 3.399874 2.150708 1.087762 0.000000 21 H 3.400703 2.157100 1.086924 2.150443 2.471039 22 H 2.160640 1.086549 2.158802 3.402845 4.298775 23 H 1.086999 2.157836 3.398925 3.867612 4.955373 24 H 2.141820 3.399294 3.875245 3.402729 4.304941 25 H 4.597812 4.823874 4.004764 2.612936 2.334211 26 H 4.155082 5.185203 5.188418 4.179815 4.666911 27 H 6.423402 6.984837 6.366402 4.996981 4.778057 28 H 6.534711 7.562563 7.473396 6.342744 6.595792 29 H 8.805590 9.851928 9.751761 8.595494 8.758174 30 H 11.184543 12.162568 11.932182 10.693231 10.696019 21 22 23 24 25 21 H 0.000000 22 H 2.490711 0.000000 23 H 4.301892 2.489038 0.000000 24 H 4.962162 4.293284 2.456458 0.000000 25 H 4.667237 5.888840 5.559855 3.835827 0.000000 26 H 6.207308 6.201013 4.620043 2.171644 3.068823 27 H 7.101115 8.070975 7.195647 4.937388 2.450432 28 H 8.438165 8.577168 6.914377 4.505414 4.529430 29 H 10.692209 10.853182 9.115236 6.761466 6.598671 30 H 12.810740 13.190056 11.549647 9.165494 8.443635 26 27 28 29 30 26 H 0.000000 27 H 3.095757 0.000000 28 H 2.446769 3.068862 0.000000 29 H 4.771399 4.667836 2.331585 0.000000 30 H 7.095796 6.209806 4.665211 2.471117 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5048840 0.1446516 0.1376832 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.3418008192 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003411 0.001508 -0.000155 Rot= 1.000000 -0.000077 0.000000 0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.115437963 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014410 0.000011877 0.000015682 2 6 0.000012956 0.000001727 -0.000019040 3 6 -0.000041323 0.000037726 0.000072378 4 6 0.000012261 -0.000015422 -0.000014389 5 6 0.000003953 0.000010544 0.000000361 6 6 0.000003115 -0.000019192 0.000013319 7 1 -0.000002281 -0.000002190 0.000008111 8 1 -0.000001269 0.000005911 -0.000001097 9 1 -0.000029455 0.000015010 -0.000013539 10 6 0.004539001 0.000844114 -0.000137197 11 6 -0.003747288 -0.001724954 0.000970836 12 6 -0.003678337 0.001690409 -0.001310902 13 6 0.004524184 -0.000795390 0.000545846 14 6 -0.000039160 -0.000040023 -0.000072140 15 6 0.000011409 0.000015340 0.000014804 16 6 -0.000003859 -0.000014891 0.000005166 17 6 0.000006314 0.000018780 -0.000014473 18 6 0.000013563 -0.000012208 -0.000011957 19 6 0.000017869 0.000002521 0.000018104 20 1 -0.000002847 0.000006863 -0.000005682 21 1 0.000004005 0.000016632 -0.000013506 22 1 -0.000000376 0.000002680 -0.000008900 23 1 -0.000002787 -0.000005863 0.000001346 24 1 -0.000030958 -0.000014835 0.000009645 25 1 -0.000150260 0.000048232 -0.000045866 26 1 -0.000646535 -0.000014495 0.000074748 27 1 -0.000632812 0.000006502 -0.000131142 28 1 -0.000151988 -0.000051561 0.000033477 29 1 -0.000004259 -0.000007406 0.000002107 30 1 0.000002755 -0.000016439 0.000013897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539001 RMS 0.000941157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004607949 RMS 0.000548918 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.00147 0.01622 0.01774 0.01884 Eigenvalues --- 0.02005 0.02024 0.02055 0.02073 0.02107 Eigenvalues --- 0.02139 0.02149 0.02162 0.02175 0.02283 Eigenvalues --- 0.02334 0.02357 0.02399 0.02531 0.02574 Eigenvalues --- 0.02605 0.02667 0.02699 0.02734 0.02838 Eigenvalues --- 0.02889 0.12046 0.12447 0.12748 0.13455 Eigenvalues --- 0.13858 0.14608 0.15041 0.15570 0.15758 Eigenvalues --- 0.15897 0.15934 0.15962 0.16008 0.16040 Eigenvalues --- 0.16856 0.17285 0.19959 0.20840 0.21640 Eigenvalues --- 0.21823 0.21945 0.22316 0.22574 0.23580 Eigenvalues --- 0.24443 0.25506 0.33452 0.34142 0.34610 Eigenvalues --- 0.34857 0.34985 0.35051 0.35094 0.35140 Eigenvalues --- 0.35152 0.35178 0.35193 0.35212 0.35231 Eigenvalues --- 0.35266 0.35409 0.35506 0.36808 0.38128 Eigenvalues --- 0.39291 0.41741 0.42016 0.42316 0.42488 Eigenvalues --- 0.44604 0.45393 0.45790 0.46913 0.47498 Eigenvalues --- 0.48387 0.56726 0.599581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.85244862D-05 EMin= 1.28484928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02125756 RMS(Int)= 0.00011834 Iteration 2 RMS(Cart)= 0.00020483 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000693 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 -0.00003 0.00000 -0.00011 -0.00011 2.63255 R2 2.63710 0.00000 0.00000 0.00001 0.00001 2.63711 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.66119 -0.00002 0.00000 0.00006 0.00006 2.66125 R5 2.05557 -0.00001 0.00000 0.00000 0.00000 2.05556 R6 2.66411 0.00000 0.00000 0.00013 0.00013 2.66424 R7 2.76458 -0.00008 0.00000 -0.00059 -0.00059 2.76398 R8 2.62849 -0.00002 0.00000 -0.00011 -0.00011 2.62838 R9 2.05251 -0.00003 0.00000 -0.00008 -0.00008 2.05243 R10 2.64304 -0.00003 0.00000 -0.00003 -0.00003 2.64300 R11 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R12 2.05328 -0.00001 0.00000 -0.00004 -0.00004 2.05325 R13 2.55704 0.00000 0.00000 0.00054 0.00054 2.55758 R14 2.06116 -0.00002 0.00000 -0.00005 -0.00005 2.06110 R15 2.73420 -0.00055 0.00000 -0.00242 -0.00242 2.73178 R16 2.05943 -0.00005 0.00000 -0.00011 -0.00011 2.05932 R17 2.55704 0.00000 0.00000 0.00054 0.00054 2.55758 R18 2.05945 -0.00005 0.00000 -0.00010 -0.00010 2.05935 R19 2.76471 -0.00008 0.00000 -0.00053 -0.00053 2.76418 R20 2.06117 -0.00002 0.00000 -0.00003 -0.00003 2.06114 R21 2.66405 0.00000 0.00000 0.00011 0.00011 2.66416 R22 2.66116 -0.00002 0.00000 0.00006 0.00006 2.66122 R23 2.62849 -0.00002 0.00000 -0.00009 -0.00009 2.62840 R24 2.05249 -0.00002 0.00000 -0.00008 -0.00008 2.05240 R25 2.64302 -0.00004 0.00000 -0.00005 -0.00005 2.64297 R26 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R27 2.63709 0.00000 0.00000 -0.00001 -0.00001 2.63708 R28 2.05328 -0.00001 0.00000 -0.00003 -0.00003 2.05325 R29 2.63277 -0.00002 0.00000 -0.00006 -0.00006 2.63271 R30 2.05399 -0.00002 0.00000 -0.00005 -0.00005 2.05394 R31 2.05557 0.00000 0.00000 -0.00003 -0.00003 2.05555 A1 2.09605 0.00001 0.00000 0.00008 0.00008 2.09614 A2 2.08981 0.00000 0.00000 -0.00010 -0.00010 2.08971 A3 2.09732 0.00000 0.00000 0.00002 0.00002 2.09734 A4 2.11805 -0.00001 0.00000 0.00001 0.00001 2.11807 A5 2.08905 0.00001 0.00000 0.00005 0.00005 2.08910 A6 2.07608 0.00000 0.00000 -0.00006 -0.00006 2.07602 A7 2.05454 0.00000 0.00000 -0.00014 -0.00014 2.05440 A8 2.07342 0.00001 0.00000 0.00001 0.00001 2.07343 A9 2.15522 -0.00001 0.00000 0.00013 0.00013 2.15535 A10 2.11086 0.00001 0.00000 0.00011 0.00011 2.11097 A11 2.09233 0.00000 0.00000 0.00009 0.00009 2.09241 A12 2.07999 0.00000 0.00000 -0.00019 -0.00019 2.07979 A13 2.10311 -0.00001 0.00000 -0.00002 -0.00002 2.10308 A14 2.08647 0.00001 0.00000 0.00004 0.00004 2.08651 A15 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 A16 2.08375 0.00000 0.00000 -0.00004 -0.00004 2.08371 A17 2.10058 0.00000 0.00000 0.00006 0.00006 2.10064 A18 2.09885 0.00000 0.00000 -0.00002 -0.00002 2.09884 A19 2.22858 0.00003 0.00000 0.00034 0.00034 2.22892 A20 2.00378 0.00002 0.00000 0.00013 0.00013 2.00390 A21 2.05082 -0.00005 0.00000 -0.00046 -0.00046 2.05036 A22 2.15930 -0.00008 0.00000 -0.00052 -0.00055 2.15874 A23 2.09348 0.00009 0.00000 -0.00128 -0.00131 2.09217 A24 2.02683 0.00015 0.00000 0.00061 0.00057 2.02740 A25 2.16054 -0.00010 0.00000 -0.00070 -0.00073 2.15980 A26 2.02603 0.00016 0.00000 0.00076 0.00073 2.02676 A27 2.09296 0.00009 0.00000 -0.00128 -0.00131 2.09165 A28 2.22758 0.00005 0.00000 0.00057 0.00057 2.22815 A29 2.05121 -0.00006 0.00000 -0.00053 -0.00053 2.05068 A30 2.00439 0.00001 0.00000 -0.00004 -0.00004 2.00435 A31 2.15459 0.00000 0.00000 0.00017 0.00017 2.15477 A32 2.07407 0.00000 0.00000 -0.00006 -0.00006 2.07401 A33 2.05452 0.00000 0.00000 -0.00011 -0.00011 2.05441 A34 2.11104 0.00001 0.00000 0.00009 0.00009 2.11112 A35 2.09209 0.00000 0.00000 -0.00007 -0.00007 2.09202 A36 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A37 2.10300 -0.00001 0.00000 -0.00002 -0.00002 2.10299 A38 2.08646 0.00001 0.00000 0.00001 0.00001 2.08647 A39 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A40 2.08368 0.00000 0.00000 -0.00002 -0.00002 2.08366 A41 2.09894 -0.00001 0.00000 0.00002 0.00002 2.09896 A42 2.10057 0.00000 0.00000 -0.00001 -0.00001 2.10056 A43 2.09623 0.00001 0.00000 0.00006 0.00006 2.09629 A44 2.09725 0.00000 0.00000 -0.00005 -0.00005 2.09720 A45 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08970 A46 2.11790 -0.00001 0.00000 0.00000 0.00000 2.11790 A47 2.07628 0.00000 0.00000 -0.00003 -0.00003 2.07624 A48 2.08900 0.00001 0.00000 0.00003 0.00003 2.08904 D1 -0.00203 0.00001 0.00000 0.00044 0.00044 -0.00159 D2 3.14122 0.00000 0.00000 -0.00007 -0.00007 3.14115 D3 3.14074 0.00000 0.00000 0.00028 0.00028 3.14101 D4 0.00080 0.00000 0.00000 -0.00023 -0.00023 0.00057 D5 -0.00042 0.00000 0.00000 0.00016 0.00016 -0.00026 D6 -3.14014 0.00000 0.00000 -0.00027 -0.00027 -3.14041 D7 3.14000 0.00000 0.00000 0.00032 0.00032 3.14032 D8 0.00027 0.00000 0.00000 -0.00011 -0.00011 0.00017 D9 0.00356 0.00000 0.00000 -0.00092 -0.00092 0.00263 D10 -3.13762 -0.00001 0.00000 -0.00090 -0.00090 -3.13851 D11 -3.13968 0.00000 0.00000 -0.00042 -0.00042 -3.14010 D12 0.00233 -0.00001 0.00000 -0.00039 -0.00039 0.00194 D13 -0.00274 0.00000 0.00000 0.00083 0.00083 -0.00191 D14 3.13276 0.00001 0.00000 0.00219 0.00219 3.13495 D15 3.13841 0.00001 0.00000 0.00080 0.00080 3.13922 D16 -0.00928 0.00002 0.00000 0.00217 0.00217 -0.00711 D17 3.08668 0.00000 0.00000 0.01289 0.01289 3.09957 D18 -0.05869 0.00007 0.00000 0.01286 0.01286 -0.04583 D19 -0.05446 -0.00001 0.00000 0.01291 0.01291 -0.04155 D20 3.08335 0.00006 0.00000 0.01289 0.01289 3.09623 D21 0.00040 0.00000 0.00000 -0.00026 -0.00026 0.00014 D22 3.14000 0.00000 0.00000 0.00031 0.00031 3.14031 D23 -3.13514 -0.00001 0.00000 -0.00162 -0.00162 -3.13675 D24 0.00447 -0.00001 0.00000 -0.00105 -0.00105 0.00342 D25 0.00122 0.00000 0.00000 -0.00025 -0.00025 0.00097 D26 3.14095 0.00000 0.00000 0.00018 0.00018 3.14113 D27 -3.13837 0.00000 0.00000 -0.00082 -0.00082 -3.13919 D28 0.00135 0.00000 0.00000 -0.00039 -0.00039 0.00096 D29 -3.08394 -0.00105 0.00000 0.00732 0.00732 -3.07663 D30 -0.03676 0.00102 0.00000 -0.00838 -0.00837 -0.04513 D31 0.06152 -0.00112 0.00000 0.00735 0.00735 0.06887 D32 3.10870 0.00096 0.00000 -0.00835 -0.00834 3.10036 D33 2.76460 0.00461 0.00000 0.00000 0.00000 2.76460 D34 -0.28488 0.00261 0.00000 0.01536 0.01536 -0.26952 D35 -0.28589 0.00261 0.00000 0.01524 0.01525 -0.27064 D36 2.94782 0.00061 0.00000 0.03060 0.03061 2.97842 D37 -3.08399 -0.00105 0.00000 0.00732 0.00731 -3.07668 D38 0.06078 -0.00112 0.00000 0.00737 0.00737 0.06814 D39 -0.03785 0.00102 0.00000 -0.00850 -0.00849 -0.04634 D40 3.10691 0.00095 0.00000 -0.00844 -0.00843 3.09848 D41 -0.06440 -0.00001 0.00000 0.01349 0.01349 -0.05091 D42 3.07686 0.00000 0.00000 0.01356 0.01356 3.09042 D43 3.07409 0.00006 0.00000 0.01344 0.01344 3.08753 D44 -0.06783 0.00007 0.00000 0.01351 0.01351 -0.05432 D45 3.13792 0.00001 0.00000 0.00087 0.00087 3.13879 D46 -0.01065 0.00002 0.00000 0.00214 0.00214 -0.00851 D47 -0.00335 0.00000 0.00000 0.00080 0.00080 -0.00255 D48 3.13126 0.00001 0.00000 0.00208 0.00208 3.13334 D49 -3.13709 -0.00001 0.00000 -0.00101 -0.00101 -3.13810 D50 0.00239 -0.00001 0.00000 -0.00060 -0.00060 0.00180 D51 0.00420 0.00000 0.00000 -0.00095 -0.00095 0.00325 D52 -3.13951 0.00000 0.00000 -0.00053 -0.00053 -3.14004 D53 0.00055 0.00000 0.00000 -0.00015 -0.00015 0.00040 D54 3.13981 0.00000 0.00000 0.00027 0.00027 3.14008 D55 -3.13411 -0.00001 0.00000 -0.00142 -0.00142 -3.13553 D56 0.00515 -0.00001 0.00000 -0.00099 -0.00099 0.00416 D57 0.00153 0.00000 0.00000 -0.00038 -0.00038 0.00115 D58 3.14088 0.00000 0.00000 0.00023 0.00023 3.14111 D59 -3.13773 0.00000 0.00000 -0.00081 -0.00081 -3.13853 D60 0.00163 0.00000 0.00000 -0.00019 -0.00019 0.00143 D61 -0.00070 0.00000 0.00000 0.00024 0.00024 -0.00046 D62 3.13975 0.00000 0.00000 0.00049 0.00049 3.14024 D63 -3.14005 0.00000 0.00000 -0.00038 -0.00038 -3.14042 D64 0.00040 0.00000 0.00000 -0.00012 -0.00012 0.00028 D65 -0.00223 0.00000 0.00000 0.00044 0.00044 -0.00178 D66 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D67 3.14050 0.00000 0.00000 0.00019 0.00019 3.14069 D68 0.00104 0.00000 0.00000 -0.00023 -0.00023 0.00080 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.088681 0.001800 NO RMS Displacement 0.021263 0.001200 NO Predicted change in Energy=-1.939896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054216 1.205745 -0.279012 2 6 0 1.094381 1.430139 1.095295 3 6 0 1.334601 0.380166 2.002534 4 6 0 1.537253 -0.910528 1.472699 5 6 0 1.498060 -1.134764 0.100575 6 6 0 1.255877 -0.079254 -0.784508 7 1 0 1.226535 -0.258824 -1.855696 8 1 0 1.658613 -2.138972 -0.283287 9 1 0 1.731529 -1.745117 2.140031 10 6 0 1.360957 0.678220 3.434238 11 6 0 1.529317 -0.191099 4.457795 12 6 0 1.463690 0.188435 5.851132 13 6 0 1.210557 -0.681773 6.856316 14 6 0 1.051097 -0.381985 8.279099 15 6 0 1.203848 0.909603 8.823194 16 6 0 1.036856 1.136563 10.185245 17 6 0 0.713051 0.082719 11.045855 18 6 0 0.559521 -1.203248 10.526155 19 6 0 0.727652 -1.430388 9.161948 20 1 0 0.606452 -2.435487 8.764100 21 1 0 0.309198 -2.031690 11.183703 22 1 0 0.583908 0.264177 12.109318 23 1 0 1.161475 2.141469 10.580437 24 1 0 1.460749 1.742495 8.175219 25 1 0 1.113007 -1.736597 6.596568 26 1 0 1.528381 1.255781 6.061288 27 1 0 1.623933 -1.257476 4.254233 28 1 0 1.231069 1.731725 3.684950 29 1 0 0.936707 2.434472 1.482163 30 1 0 0.866191 2.035495 -0.955388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393085 0.000000 3 C 2.442468 1.408272 0.000000 4 C 2.789342 2.411907 1.409853 0.000000 5 C 2.412275 2.780495 2.437043 1.390877 0.000000 6 C 1.395499 2.416197 2.825750 2.421812 1.398616 7 H 2.158840 3.402706 3.912278 3.405800 2.160554 8 H 3.398890 3.867480 3.417019 2.146459 1.086996 9 H 3.875321 3.402893 2.166399 1.086100 2.141592 10 C 3.763057 2.471254 1.462637 2.530383 3.797238 11 C 4.961273 3.758189 2.528352 3.070576 4.458345 12 C 6.227460 4.929118 3.855533 4.514843 5.900927 13 C 7.382417 6.137021 4.970142 5.398370 6.777012 14 C 8.704146 7.408961 6.329022 6.844179 8.225248 15 C 9.108252 7.746184 6.842427 7.579830 8.963820 16 C 10.464500 9.094871 8.222989 8.963785 10.347569 17 C 11.385525 10.048611 9.069534 9.659771 11.040727 18 C 11.081498 9.806218 8.704026 9.110802 10.467963 19 C 9.807526 8.566679 7.409703 7.749210 9.098867 20 H 9.758942 8.601843 7.360495 7.507092 8.805879 21 H 11.934399 10.694706 9.547899 9.852346 11.182736 22 H 12.432958 11.087323 10.135289 10.743671 12.124463 23 H 10.900216 9.512014 8.758572 9.612845 10.985194 24 H 8.481002 7.096274 6.322491 7.208895 8.572041 25 H 7.478933 6.347643 5.063096 5.207342 6.535166 26 H 6.358203 4.987969 4.156650 5.074261 6.422283 27 H 5.190602 4.181219 2.799238 2.804429 4.157376 28 H 4.002615 2.610737 2.160545 3.459669 4.597368 29 H 2.150654 1.087756 2.156219 3.398496 3.868249 30 H 1.086886 2.150309 3.421816 3.876207 3.400715 6 7 8 9 10 6 C 0.000000 7 H 1.086531 0.000000 8 H 2.157744 2.488798 0.000000 9 H 3.399158 4.293008 2.456198 0.000000 10 C 4.287496 5.373967 4.673881 2.772157 0.000000 11 C 5.250620 6.321109 5.127259 2.797836 1.353414 12 C 6.644288 7.723437 6.563986 4.193165 2.468162 13 C 7.664677 8.722287 7.300556 4.862660 3.685488 14 C 9.070973 10.137061 8.761879 6.325288 4.969178 15 C 9.658596 10.742645 9.613980 7.210454 5.396209 16 C 11.039097 12.123008 10.986622 8.573920 6.774306 17 C 11.843917 12.916281 11.583585 9.148332 7.662318 18 C 11.387685 12.435717 10.905394 8.484945 7.380888 19 C 10.051695 11.090983 9.517417 7.100291 6.136283 20 H 9.856445 10.858288 9.113187 6.754310 6.218672 21 H 12.163317 13.191303 11.546614 9.159321 8.276716 22 H 12.915890 13.989571 12.669126 10.234304 8.719647 23 H 11.580263 12.665822 11.687165 9.309724 7.297195 24 H 9.145351 10.231294 9.308666 6.975690 4.859994 25 H 7.566207 8.581227 6.913175 4.499263 3.986622 26 H 6.980078 8.066212 7.196870 4.941954 2.694995 27 H 5.187734 6.203746 4.622481 2.172377 2.118601 28 H 4.822480 5.887365 5.559856 3.837404 1.090688 29 H 3.399777 4.298738 4.955235 4.305055 2.659889 30 H 2.157132 2.490844 4.301840 4.962202 4.621234 11 12 13 14 15 11 C 0.000000 12 C 1.445594 0.000000 13 C 2.468861 1.353415 0.000000 14 C 3.855840 2.527970 1.462741 0.000000 15 C 4.513778 3.069325 2.530046 1.409813 0.000000 16 C 5.899906 4.457092 3.797141 2.437126 1.390891 17 C 6.644080 5.249741 4.287679 2.825803 2.421743 18 C 6.228157 4.960861 3.763443 2.442413 2.789153 19 C 4.930270 3.758170 2.471752 1.408257 2.411862 20 H 4.942998 4.013129 2.660845 2.156341 3.398530 21 H 7.079146 5.890511 4.621796 3.421793 3.876030 22 H 7.723139 6.320177 5.374154 3.912335 3.405805 23 H 6.562235 5.125622 4.673562 3.417040 2.146437 24 H 4.190791 2.795799 2.771133 2.166108 1.086084 25 H 2.671372 2.093896 1.090706 2.160953 3.459551 26 H 2.159781 1.089760 2.118300 2.797993 2.802372 27 H 1.089748 2.160190 2.696878 4.158626 5.074259 28 H 2.093680 2.669870 3.985343 5.060273 5.203670 29 H 4.012381 4.940677 6.218320 7.358251 7.502489 30 H 5.890671 7.077949 8.277974 9.547468 9.848975 16 17 18 19 20 16 C 0.000000 17 C 1.398601 0.000000 18 C 2.412215 1.395482 0.000000 19 C 2.780644 2.416364 1.393170 0.000000 20 H 3.868390 3.399872 2.150687 1.087748 0.000000 21 H 3.400623 2.157042 1.086898 2.150387 2.471010 22 H 2.160619 1.086535 2.158781 3.402823 4.298741 23 H 1.086988 2.157811 3.398886 3.867619 4.955367 24 H 2.141738 3.399185 3.875115 3.402684 4.304898 25 H 4.597766 4.823487 4.004056 2.612171 2.333075 26 H 4.154856 5.185243 5.188502 4.179804 4.666970 27 H 6.422848 6.982260 6.361833 4.991881 4.770941 28 H 6.530373 7.561116 7.474432 6.344281 6.599513 29 H 8.799900 9.851141 9.755464 8.599997 8.766538 30 H 11.178144 12.160042 11.933538 10.695421 10.701663 21 22 23 24 25 21 H 0.000000 22 H 2.490629 0.000000 23 H 4.301809 2.489033 0.000000 24 H 4.962008 4.293182 2.456383 0.000000 25 H 4.666369 5.888417 5.559942 3.836294 0.000000 26 H 6.207496 6.201127 4.619716 2.170293 3.068124 27 H 7.095455 8.068422 7.196357 4.939695 2.444818 28 H 8.440642 8.575691 6.908001 4.496152 4.529980 29 H 10.698610 10.852238 9.105766 6.749108 6.601973 30 H 12.814436 13.187259 11.540090 9.154635 8.445214 26 27 28 29 30 26 H 0.000000 27 H 3.096940 0.000000 28 H 2.441700 3.068184 0.000000 29 H 4.765268 4.667670 2.330831 0.000000 30 H 7.090853 6.209508 4.664563 2.470994 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5001230 0.1448027 0.1377451 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4515603473 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001709 0.000076 0.000071 Rot= 1.000000 -0.000006 0.000001 -0.000020 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.115457212 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002862 -0.000002244 -0.000017228 2 6 0.000000506 0.000001783 0.000014658 3 6 0.000003911 -0.000010676 -0.000032640 4 6 -0.000000349 0.000001738 0.000014394 5 6 -0.000005107 0.000003437 -0.000016651 6 6 0.000005867 -0.000000162 0.000010925 7 1 -0.000001901 0.000004066 -0.000004716 8 1 0.000001176 0.000003530 0.000003109 9 1 0.000002897 0.000008627 0.000009461 10 6 0.004613645 0.000827564 0.000021807 11 6 -0.004599836 -0.001776202 0.000266048 12 6 -0.004610445 0.001742529 -0.000674319 13 6 0.004600220 -0.000802791 0.000416332 14 6 0.000014714 -0.000004151 0.000014306 15 6 -0.000001999 -0.000009162 -0.000012219 16 6 0.000001055 0.000002458 0.000003586 17 6 -0.000011208 0.000005647 -0.000003250 18 6 -0.000002473 -0.000010906 -0.000004122 19 6 0.000000363 0.000010881 0.000006952 20 1 0.000001932 -0.000000946 -0.000001798 21 1 0.000004599 -0.000000231 -0.000002919 22 1 0.000003156 0.000002579 0.000000236 23 1 -0.000000890 0.000000509 0.000002245 24 1 -0.000002810 0.000005197 0.000002755 25 1 -0.000003933 0.000001966 -0.000002891 26 1 -0.000000461 -0.000007131 0.000036826 27 1 -0.000001858 0.000008003 -0.000041070 28 1 -0.000007318 0.000001775 0.000000348 29 1 -0.000000803 -0.000003234 -0.000003109 30 1 0.000000211 -0.000004452 -0.000007058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613645 RMS 0.001017020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004905879 RMS 0.000577018 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-05 DEPred=-1.94D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 9.9379D-01 1.7353D-01 Trust test= 9.92D-01 RLast= 5.78D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00147 0.01643 0.01781 0.01885 Eigenvalues --- 0.02005 0.02026 0.02056 0.02073 0.02107 Eigenvalues --- 0.02139 0.02149 0.02162 0.02175 0.02282 Eigenvalues --- 0.02334 0.02357 0.02402 0.02532 0.02575 Eigenvalues --- 0.02606 0.02658 0.02700 0.02734 0.02838 Eigenvalues --- 0.02891 0.12044 0.12437 0.12742 0.13454 Eigenvalues --- 0.13844 0.14608 0.15034 0.15571 0.15755 Eigenvalues --- 0.15896 0.15930 0.15962 0.16008 0.16038 Eigenvalues --- 0.16825 0.17271 0.19962 0.20840 0.21640 Eigenvalues --- 0.21826 0.21945 0.22316 0.22575 0.23580 Eigenvalues --- 0.24446 0.25503 0.33458 0.34174 0.34619 Eigenvalues --- 0.34858 0.34985 0.35051 0.35094 0.35141 Eigenvalues --- 0.35152 0.35178 0.35196 0.35212 0.35232 Eigenvalues --- 0.35268 0.35409 0.35505 0.36853 0.38133 Eigenvalues --- 0.39292 0.41741 0.42019 0.42316 0.42489 Eigenvalues --- 0.44603 0.45393 0.45790 0.46914 0.47499 Eigenvalues --- 0.48391 0.56726 0.599381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.27689498D-08 EMin= 1.27964485D-03 Quartic linear search produced a step of -0.00403. Iteration 1 RMS(Cart)= 0.00068924 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00002 0.00000 0.00004 0.00004 2.63259 R2 2.63711 -0.00001 0.00000 -0.00002 -0.00002 2.63709 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66125 0.00001 0.00000 0.00001 0.00001 2.66126 R5 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 R6 2.66424 -0.00002 0.00000 -0.00004 -0.00004 2.66420 R7 2.76398 0.00003 0.00000 0.00009 0.00009 2.76408 R8 2.62838 0.00001 0.00000 0.00003 0.00003 2.62840 R9 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R10 2.64300 0.00000 0.00000 -0.00001 -0.00001 2.64299 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05411 R12 2.05325 0.00000 0.00000 0.00001 0.00001 2.05326 R13 2.55758 -0.00003 0.00000 -0.00004 -0.00005 2.55754 R14 2.06110 0.00000 0.00000 0.00001 0.00001 2.06111 R15 2.73178 0.00003 0.00001 0.00006 0.00007 2.73184 R16 2.05932 0.00000 0.00000 -0.00001 -0.00001 2.05931 R17 2.55758 -0.00003 0.00000 -0.00004 -0.00004 2.55754 R18 2.05935 0.00000 0.00000 -0.00001 -0.00001 2.05934 R19 2.76418 0.00000 0.00000 0.00002 0.00002 2.76420 R20 2.06114 0.00000 0.00000 0.00000 0.00000 2.06113 R21 2.66416 0.00000 0.00000 -0.00001 -0.00002 2.66415 R22 2.66122 -0.00001 0.00000 -0.00001 -0.00001 2.66121 R23 2.62840 0.00000 0.00000 0.00001 0.00001 2.62842 R24 2.05240 0.00000 0.00000 0.00000 0.00001 2.05241 R25 2.64297 0.00000 0.00000 0.00000 0.00000 2.64297 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63708 0.00001 0.00000 0.00001 0.00001 2.63709 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63271 -0.00001 0.00000 -0.00002 -0.00002 2.63269 R30 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09614 0.00000 0.00000 -0.00001 -0.00001 2.09612 A2 2.08971 0.00001 0.00000 0.00005 0.00005 2.08976 A3 2.09734 -0.00001 0.00000 -0.00004 -0.00004 2.09730 A4 2.11807 0.00000 0.00000 0.00000 0.00000 2.11807 A5 2.08910 0.00000 0.00000 -0.00001 -0.00001 2.08909 A6 2.07602 0.00000 0.00000 0.00001 0.00001 2.07603 A7 2.05440 0.00000 0.00000 0.00001 0.00001 2.05441 A8 2.07343 0.00002 0.00000 0.00004 0.00004 2.07348 A9 2.15535 -0.00002 0.00000 -0.00006 -0.00006 2.15529 A10 2.11097 0.00000 0.00000 -0.00001 -0.00001 2.11096 A11 2.09241 -0.00001 0.00000 -0.00006 -0.00006 2.09236 A12 2.07979 0.00001 0.00000 0.00007 0.00007 2.07986 A13 2.10308 0.00000 0.00000 0.00000 0.00000 2.10309 A14 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08650 A15 2.09359 0.00000 0.00000 0.00001 0.00001 2.09360 A16 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A17 2.10064 -0.00001 0.00000 -0.00004 -0.00004 2.10060 A18 2.09884 0.00000 0.00000 0.00003 0.00003 2.09887 A19 2.22892 0.00000 0.00000 -0.00001 -0.00001 2.22891 A20 2.00390 0.00000 0.00000 -0.00002 -0.00002 2.00388 A21 2.05036 0.00000 0.00000 0.00003 0.00003 2.05039 A22 2.15874 0.00007 0.00000 0.00003 0.00003 2.15878 A23 2.09217 0.00018 0.00001 -0.00028 -0.00027 2.09190 A24 2.02740 -0.00003 0.00000 0.00025 0.00024 2.02764 A25 2.15980 0.00004 0.00000 -0.00014 -0.00014 2.15967 A26 2.02676 -0.00002 0.00000 0.00034 0.00034 2.02710 A27 2.09165 0.00020 0.00001 -0.00018 -0.00017 2.09148 A28 2.22815 0.00000 0.00000 0.00004 0.00003 2.22819 A29 2.05068 0.00000 0.00000 -0.00001 -0.00001 2.05067 A30 2.00435 0.00000 0.00000 -0.00002 -0.00002 2.00433 A31 2.15477 0.00000 0.00000 0.00002 0.00002 2.15479 A32 2.07401 0.00000 0.00000 -0.00002 -0.00002 2.07399 A33 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 A34 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A35 2.09202 0.00001 0.00000 0.00005 0.00005 2.09207 A36 2.08003 0.00000 0.00000 -0.00004 -0.00004 2.07999 A37 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A38 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A39 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A40 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09896 0.00000 0.00000 -0.00002 -0.00002 2.09894 A42 2.10056 0.00000 0.00000 0.00002 0.00002 2.10058 A43 2.09629 0.00000 0.00000 -0.00002 -0.00002 2.09627 A44 2.09720 0.00000 0.00000 0.00003 0.00003 2.09723 A45 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A46 2.11790 0.00000 0.00000 0.00002 0.00002 2.11792 A47 2.07624 0.00000 0.00000 -0.00002 -0.00002 2.07623 A48 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 D1 -0.00159 0.00000 0.00000 0.00002 0.00001 -0.00157 D2 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D3 3.14101 0.00000 0.00000 0.00002 0.00002 3.14103 D4 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D5 -0.00026 0.00000 0.00000 0.00002 0.00001 -0.00024 D6 -3.14041 0.00000 0.00000 -0.00006 -0.00006 -3.14047 D7 3.14032 0.00000 0.00000 0.00001 0.00001 3.14033 D8 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00010 D9 0.00263 0.00000 0.00000 -0.00002 -0.00001 0.00262 D10 -3.13851 0.00000 0.00000 0.00002 0.00003 -3.13848 D11 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D12 0.00194 0.00000 0.00000 0.00003 0.00003 0.00198 D13 -0.00191 0.00000 0.00000 -0.00001 -0.00002 -0.00192 D14 3.13495 0.00000 -0.00001 0.00003 0.00002 3.13497 D15 3.13922 0.00000 0.00000 -0.00006 -0.00006 3.13916 D16 -0.00711 0.00000 -0.00001 -0.00002 -0.00002 -0.00713 D17 3.09957 0.00000 -0.00005 0.00060 0.00054 3.10012 D18 -0.04583 0.00000 -0.00005 0.00063 0.00058 -0.04526 D19 -0.04155 0.00000 -0.00005 0.00064 0.00059 -0.04096 D20 3.09623 0.00000 -0.00005 0.00067 0.00062 3.09686 D21 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D22 3.14031 0.00000 0.00000 0.00004 0.00003 3.14035 D23 -3.13675 0.00000 0.00001 0.00000 0.00001 -3.13675 D24 0.00342 0.00000 0.00000 -0.00001 0.00000 0.00342 D25 0.00097 0.00000 0.00000 -0.00005 -0.00004 0.00093 D26 3.14113 0.00000 0.00000 0.00003 0.00003 3.14116 D27 -3.13919 0.00000 0.00000 -0.00004 -0.00003 -3.13923 D28 0.00096 0.00000 0.00000 0.00004 0.00004 0.00100 D29 -3.07663 -0.00124 -0.00003 0.00001 -0.00002 -3.07665 D30 -0.04513 0.00124 0.00003 0.00000 0.00003 -0.04510 D31 0.06887 -0.00124 -0.00003 -0.00002 -0.00005 0.06881 D32 3.10036 0.00124 0.00003 -0.00003 0.00000 3.10036 D33 2.76460 0.00491 0.00000 0.00000 0.00000 2.76460 D34 -0.26952 0.00249 -0.00006 -0.00028 -0.00034 -0.26986 D35 -0.27064 0.00250 -0.00006 0.00004 -0.00002 -0.27066 D36 2.97842 0.00008 -0.00012 -0.00024 -0.00036 2.97806 D37 -3.07668 -0.00125 -0.00003 -0.00024 -0.00027 -3.07695 D38 0.06814 -0.00125 -0.00003 -0.00021 -0.00023 0.06791 D39 -0.04634 0.00124 0.00003 0.00007 0.00011 -0.04623 D40 3.09848 0.00124 0.00003 0.00011 0.00014 3.09862 D41 -0.05091 0.00000 -0.00005 0.00085 0.00080 -0.05011 D42 3.09042 0.00000 -0.00005 0.00070 0.00064 3.09107 D43 3.08753 0.00000 -0.00005 0.00081 0.00076 3.08829 D44 -0.05432 0.00000 -0.00005 0.00066 0.00061 -0.05372 D45 3.13879 0.00000 0.00000 -0.00011 -0.00011 3.13867 D46 -0.00851 0.00000 -0.00001 -0.00002 -0.00002 -0.00853 D47 -0.00255 0.00000 0.00000 0.00004 0.00004 -0.00251 D48 3.13334 0.00000 -0.00001 0.00013 0.00013 3.13347 D49 -3.13810 0.00000 0.00000 0.00010 0.00010 -3.13800 D50 0.00180 0.00000 0.00000 0.00014 0.00014 0.00194 D51 0.00325 0.00000 0.00000 -0.00005 -0.00004 0.00320 D52 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D53 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D54 3.14008 0.00000 0.00000 -0.00003 -0.00003 3.14006 D55 -3.13553 0.00000 0.00001 -0.00015 -0.00014 -3.13567 D56 0.00416 0.00000 0.00000 -0.00012 -0.00012 0.00404 D57 0.00115 0.00000 0.00000 0.00007 0.00007 0.00121 D58 3.14111 0.00000 0.00000 -0.00006 -0.00006 3.14105 D59 -3.13853 0.00000 0.00000 0.00004 0.00004 -3.13849 D60 0.00143 0.00000 0.00000 -0.00009 -0.00009 0.00135 D61 -0.00046 0.00000 0.00000 -0.00007 -0.00007 -0.00053 D62 3.14024 0.00000 0.00000 -0.00012 -0.00012 3.14013 D63 -3.14042 0.00000 0.00000 0.00006 0.00006 -3.14037 D64 0.00028 0.00000 0.00000 0.00001 0.00001 0.00030 D65 -0.00178 0.00000 0.00000 0.00006 0.00006 -0.00172 D66 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D67 3.14069 0.00000 0.00000 0.00011 0.00011 3.14080 D68 0.00080 0.00000 0.00000 0.00006 0.00006 0.00087 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002581 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-4.768997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054986 1.205667 -0.279259 2 6 0 1.095064 1.430243 1.095040 3 6 0 1.334576 0.380266 2.002468 4 6 0 1.536588 -0.910603 1.472871 5 6 0 1.497448 -1.135029 0.100763 6 6 0 1.256009 -0.079516 -0.784514 7 1 0 1.226676 -0.259207 -1.855688 8 1 0 1.657469 -2.139387 -0.282910 9 1 0 1.730284 -1.745157 2.140412 10 6 0 1.360854 0.678451 3.434196 11 6 0 1.529161 -0.190774 4.457810 12 6 0 1.463491 0.188837 5.851162 13 6 0 1.210307 -0.681441 6.856240 14 6 0 1.051065 -0.381860 8.279102 15 6 0 1.203212 0.909755 8.823284 16 6 0 1.036324 1.136492 10.185392 17 6 0 0.713172 0.082402 11.045943 18 6 0 0.560267 -1.203610 10.526151 19 6 0 0.728289 -1.430505 9.161899 20 1 0 0.607567 -2.435627 8.763961 21 1 0 0.310564 -2.032275 11.183647 22 1 0 0.584172 0.263702 12.109451 23 1 0 1.160490 2.141418 10.580679 24 1 0 1.459474 1.742892 8.175366 25 1 0 1.112552 -1.736211 6.596352 26 1 0 1.528487 1.256092 6.061652 27 1 0 1.623794 -1.257104 4.254044 28 1 0 1.230914 1.731981 3.684793 29 1 0 0.937882 2.434719 1.481725 30 1 0 0.867537 2.035389 -0.955833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393104 0.000000 3 C 2.442486 1.408277 0.000000 4 C 2.789355 2.411901 1.409832 0.000000 5 C 2.412270 2.780490 2.437033 1.390892 0.000000 6 C 1.395489 2.416196 2.825746 2.421821 1.398611 7 H 2.158810 3.402699 3.912280 3.405828 2.160574 8 H 3.398880 3.867468 3.416996 2.146459 1.086990 9 H 3.875333 3.402863 2.166342 1.086098 2.141644 10 C 3.763145 2.471333 1.462686 2.530370 3.797255 11 C 4.961322 3.758239 2.528371 3.070517 4.458305 12 C 6.227591 4.929252 3.855608 4.514814 5.900921 13 C 7.382456 6.137094 4.970088 5.398115 6.776774 14 C 8.704356 7.409211 6.329088 6.843982 8.225069 15 C 9.108558 7.746506 6.842599 7.579804 8.963822 16 C 10.464897 9.095287 8.223204 8.963754 10.347569 17 C 11.385903 10.049029 9.069692 9.659596 11.040571 18 C 11.081798 9.806581 8.704102 9.110485 10.467652 19 C 9.807731 8.566948 7.409718 7.748857 9.098521 20 H 9.759049 8.602032 7.360407 7.506582 8.805365 21 H 11.934683 10.695067 9.547933 9.851927 11.182311 22 H 12.433387 11.087790 10.135473 10.743506 12.124319 23 H 10.900688 9.512486 8.758862 9.612931 10.985321 24 H 8.481327 7.096588 6.322739 7.209052 8.572228 25 H 7.478770 6.347533 5.062860 5.206870 6.534696 26 H 6.358765 4.988528 4.157120 5.074598 6.422665 27 H 5.190339 4.180992 2.798968 2.804031 4.156995 28 H 4.002707 2.610808 2.160578 3.459666 4.597397 29 H 2.150661 1.087751 2.156227 3.398486 3.868238 30 H 1.086888 2.150360 3.421856 3.876222 3.400695 6 7 8 9 10 6 C 0.000000 7 H 1.086537 0.000000 8 H 2.157740 2.488833 0.000000 9 H 3.399189 4.293074 2.456259 0.000000 10 C 4.287543 5.374019 4.673871 2.772045 0.000000 11 C 5.250615 6.321111 5.127181 2.797659 1.353390 12 C 6.644340 7.723494 6.563924 4.192992 2.468194 13 C 7.664563 8.722170 7.300207 4.862192 3.685425 14 C 9.070973 10.137054 8.761546 6.324827 4.969240 15 C 9.658739 10.742787 9.613864 7.210211 5.396353 16 C 11.039284 12.123193 10.986471 8.573633 6.774494 17 C 11.844012 12.916364 11.583219 9.147840 7.662471 18 C 11.387659 12.435671 10.904830 8.484270 7.380983 19 C 10.051606 11.090876 9.516843 7.099597 6.136318 20 H 9.856222 10.858040 9.112405 6.753417 6.218626 21 H 12.163224 13.191182 11.545889 9.158501 8.276783 22 H 12.916017 13.989687 12.668758 10.233808 8.719822 23 H 11.580556 12.666120 11.687165 9.309578 7.297440 24 H 9.145601 10.231551 9.308798 6.975708 4.860191 25 H 7.565871 8.580883 6.912578 4.498564 3.986412 26 H 6.980550 8.066690 7.197178 4.942099 2.695421 27 H 5.187393 6.203412 4.622067 2.171860 2.118410 28 H 4.822536 5.887425 5.559866 3.837313 1.090692 29 H 3.399768 4.298716 4.955218 4.305013 2.659987 30 H 2.157101 2.490761 4.301810 4.962216 4.621363 11 12 13 14 15 11 C 0.000000 12 C 1.445630 0.000000 13 C 2.468783 1.353392 0.000000 14 C 3.855822 2.527980 1.462752 0.000000 15 C 4.513842 3.069361 2.530063 1.409805 0.000000 16 C 5.899976 4.457137 3.797157 2.437119 1.390899 17 C 6.644092 5.249768 4.287681 2.825795 2.421748 18 C 6.228109 4.960871 3.763437 2.442413 2.789165 19 C 4.930190 3.758160 2.471740 1.408250 2.411851 20 H 4.942836 4.013081 2.660801 2.156325 3.398514 21 H 7.079053 5.890499 4.621768 3.421782 3.876039 22 H 7.723157 6.320205 5.374157 3.912328 3.405802 23 H 6.562359 5.125691 4.673591 3.417039 2.146451 24 H 4.190959 2.795895 2.771203 2.166132 1.086087 25 H 2.671198 2.093867 1.090705 2.160948 3.459564 26 H 2.160030 1.089754 2.118170 2.797839 2.802208 27 H 1.089741 2.160377 2.696996 4.158746 5.074458 28 H 2.093680 2.669933 3.985362 5.060469 5.203933 29 H 4.012469 4.940874 6.218528 7.358687 7.502960 30 H 5.890762 7.078142 8.278112 9.547817 9.849409 16 17 18 19 20 16 C 0.000000 17 C 1.398599 0.000000 18 C 2.412223 1.395490 0.000000 19 C 2.780628 2.416349 1.393161 0.000000 20 H 3.868376 3.399863 2.150679 1.087750 0.000000 21 H 3.400636 2.157062 1.086895 2.150370 2.470989 22 H 2.160603 1.086535 2.158799 3.402818 4.298748 23 H 1.086989 2.157802 3.398890 3.867605 4.955354 24 H 2.141724 3.399177 3.875130 3.402693 4.304905 25 H 4.597764 4.823455 4.003998 2.612114 2.332963 26 H 4.154728 5.185118 5.188384 4.179671 4.666836 27 H 6.423030 6.982364 6.361861 4.991897 4.770847 28 H 6.530717 7.561462 7.474733 6.344496 6.599657 29 H 8.800506 9.851810 9.756110 8.600520 8.767003 30 H 11.178703 12.160617 11.934047 10.695807 10.701960 21 22 23 24 25 21 H 0.000000 22 H 2.490680 0.000000 23 H 4.301821 2.488997 0.000000 24 H 4.962019 4.293155 2.456368 0.000000 25 H 4.666274 5.888387 5.559961 3.836378 0.000000 26 H 6.207377 6.201004 4.619613 2.170144 3.068026 27 H 7.095412 8.068525 7.196590 4.940015 2.444856 28 H 8.440941 8.576071 6.908389 4.496399 4.529851 29 H 10.699293 10.852972 9.106401 6.749483 6.602014 30 H 12.814955 13.187904 11.540717 9.155039 8.445146 26 27 28 29 30 26 H 0.000000 27 H 3.097206 0.000000 28 H 2.442228 3.068067 0.000000 29 H 4.765890 4.667525 2.330926 0.000000 30 H 7.091491 6.209287 4.664708 2.471052 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5002992 0.1448018 0.1377416 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4501179295 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000004 -0.000015 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.115457263 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000393 0.000000977 -0.000000367 2 6 -0.000001607 -0.000000688 0.000005549 3 6 0.000002108 0.000002707 -0.000008343 4 6 0.000000152 -0.000001365 -0.000001037 5 6 0.000000727 -0.000000140 -0.000002499 6 6 0.000000848 -0.000003426 0.000003571 7 1 0.000000648 0.000000150 -0.000000499 8 1 0.000001829 -0.000000203 0.000000456 9 1 0.000001539 0.000001478 0.000001056 10 6 0.004604776 0.000861449 -0.000013395 11 6 -0.004606898 -0.001746979 0.000259005 12 6 -0.004590077 0.001707257 -0.000677788 13 6 0.004595534 -0.000822761 0.000438944 14 6 -0.000000502 -0.000000362 0.000001452 15 6 -0.000001162 -0.000001542 -0.000003182 16 6 -0.000000855 0.000000657 0.000000358 17 6 0.000000182 0.000000566 -0.000000117 18 6 0.000000271 -0.000001802 -0.000000380 19 6 0.000002054 0.000001866 0.000002833 20 1 0.000001282 -0.000000079 -0.000000764 21 1 0.000000430 0.000000291 -0.000000073 22 1 -0.000000693 0.000000699 -0.000000101 23 1 -0.000002459 0.000000296 0.000000232 24 1 -0.000001524 0.000001460 0.000000914 25 1 0.000000429 0.000000049 -0.000000391 26 1 -0.000002391 0.000000146 0.000000725 27 1 -0.000000301 0.000000072 -0.000003419 28 1 -0.000002228 0.000001360 -0.000001261 29 1 -0.000001333 -0.000000349 -0.000000540 30 1 -0.000000385 -0.000001785 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606898 RMS 0.001015001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004906010 RMS 0.000576909 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-08 DEPred=-4.77D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.08D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00124 0.00147 0.01643 0.01775 0.01887 Eigenvalues --- 0.02005 0.02029 0.02056 0.02074 0.02108 Eigenvalues --- 0.02139 0.02149 0.02167 0.02176 0.02286 Eigenvalues --- 0.02334 0.02356 0.02413 0.02531 0.02572 Eigenvalues --- 0.02608 0.02658 0.02704 0.02733 0.02840 Eigenvalues --- 0.02893 0.11977 0.12263 0.12702 0.13454 Eigenvalues --- 0.13934 0.14605 0.14970 0.15560 0.15671 Eigenvalues --- 0.15815 0.15924 0.15962 0.16003 0.16012 Eigenvalues --- 0.16861 0.17147 0.20021 0.20840 0.21660 Eigenvalues --- 0.21783 0.21946 0.22314 0.22532 0.23576 Eigenvalues --- 0.24446 0.25489 0.33355 0.34025 0.34582 Eigenvalues --- 0.34837 0.34987 0.35051 0.35089 0.35122 Eigenvalues --- 0.35152 0.35178 0.35193 0.35214 0.35225 Eigenvalues --- 0.35261 0.35410 0.35507 0.36681 0.38134 Eigenvalues --- 0.39316 0.41737 0.42032 0.42315 0.42481 Eigenvalues --- 0.44602 0.45393 0.45808 0.46930 0.47482 Eigenvalues --- 0.48565 0.56729 0.596271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54683316D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07913 -0.07913 Iteration 1 RMS(Cart)= 0.00045378 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00000 0.00000 0.00000 0.00000 2.63259 R2 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66126 0.00000 0.00000 -0.00001 -0.00001 2.66125 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66420 0.00000 0.00000 0.00000 0.00000 2.66420 R7 2.76408 0.00000 0.00001 0.00000 0.00001 2.76409 R8 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R9 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R10 2.64299 0.00000 0.00000 0.00000 -0.00001 2.64299 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55754 0.00000 0.00000 0.00000 -0.00001 2.55753 R14 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R15 2.73184 0.00000 0.00001 0.00000 0.00001 2.73185 R16 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R17 2.55754 0.00000 0.00000 0.00000 -0.00001 2.55753 R18 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R19 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 R20 2.06113 0.00000 0.00000 0.00000 0.00000 2.06114 R21 2.66415 0.00000 0.00000 0.00000 0.00000 2.66414 R22 2.66121 0.00000 0.00000 0.00000 0.00000 2.66121 R23 2.62842 0.00000 0.00000 0.00000 0.00000 2.62842 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64297 0.00000 0.00000 0.00000 0.00000 2.64297 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63269 0.00000 0.00000 0.00000 0.00000 2.63269 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A2 2.08976 0.00000 0.00000 0.00000 0.00001 2.08977 A3 2.09730 0.00000 0.00000 -0.00001 -0.00001 2.09729 A4 2.11807 0.00000 0.00000 -0.00001 -0.00001 2.11805 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A7 2.05441 0.00000 0.00000 0.00001 0.00001 2.05442 A8 2.07348 0.00000 0.00000 -0.00001 -0.00001 2.07347 A9 2.15529 0.00000 0.00000 0.00000 0.00000 2.15529 A10 2.11096 0.00000 0.00000 0.00000 0.00000 2.11097 A11 2.09236 0.00000 0.00000 -0.00001 -0.00001 2.09235 A12 2.07986 0.00000 0.00001 0.00000 0.00001 2.07987 A13 2.10309 0.00000 0.00000 -0.00001 -0.00001 2.10308 A14 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A15 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A16 2.08372 0.00000 0.00000 0.00001 0.00001 2.08373 A17 2.10060 0.00000 0.00000 -0.00001 -0.00001 2.10059 A18 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A19 2.22891 0.00000 0.00000 0.00002 0.00002 2.22893 A20 2.00388 0.00000 0.00000 -0.00002 -0.00002 2.00386 A21 2.05039 0.00000 0.00000 0.00000 0.00001 2.05039 A22 2.15878 0.00007 0.00000 0.00000 0.00001 2.15878 A23 2.09190 0.00022 -0.00002 -0.00001 -0.00003 2.09187 A24 2.02764 -0.00007 0.00002 0.00000 0.00002 2.02766 A25 2.15967 0.00007 -0.00001 0.00000 -0.00001 2.15966 A26 2.02710 -0.00007 0.00003 -0.00002 0.00001 2.02710 A27 2.09148 0.00022 -0.00001 0.00001 0.00000 2.09148 A28 2.22819 0.00000 0.00000 0.00001 0.00002 2.22820 A29 2.05067 0.00000 0.00000 -0.00001 -0.00001 2.05066 A30 2.00433 0.00000 0.00000 -0.00001 -0.00001 2.00432 A31 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A32 2.07399 0.00000 0.00000 0.00000 0.00000 2.07398 A33 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 A34 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A35 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 A36 2.07999 0.00000 0.00000 -0.00001 -0.00001 2.07998 A37 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A38 2.08648 0.00000 0.00000 0.00000 0.00000 2.08648 A39 2.09372 0.00000 0.00000 0.00000 -0.00001 2.09371 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09894 0.00000 0.00000 0.00000 0.00000 2.09893 A42 2.10058 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09627 0.00000 0.00000 0.00000 -0.00001 2.09626 A44 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11792 0.00000 0.00000 0.00001 0.00001 2.11793 A47 2.07623 0.00000 0.00000 -0.00001 -0.00001 2.07622 A48 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 D1 -0.00157 0.00000 0.00000 0.00003 0.00003 -0.00154 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D3 3.14103 0.00000 0.00000 0.00003 0.00003 3.14106 D4 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D5 -0.00024 0.00000 0.00000 -0.00001 0.00000 -0.00025 D6 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14048 D7 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D8 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00010 D9 0.00262 0.00000 0.00000 -0.00004 -0.00005 0.00258 D10 -3.13848 0.00000 0.00000 -0.00002 -0.00002 -3.13850 D11 -3.14011 0.00000 0.00000 -0.00001 -0.00001 -3.14012 D12 0.00198 0.00000 0.00000 0.00001 0.00001 0.00199 D13 -0.00192 0.00000 0.00000 0.00003 0.00003 -0.00189 D14 3.13497 0.00000 0.00000 0.00005 0.00006 3.13503 D15 3.13916 0.00000 0.00000 0.00001 0.00000 3.13916 D16 -0.00713 0.00000 0.00000 0.00003 0.00003 -0.00711 D17 3.10012 0.00000 0.00004 0.00034 0.00038 3.10050 D18 -0.04526 0.00000 0.00005 0.00029 0.00033 -0.04492 D19 -0.04096 0.00000 0.00005 0.00036 0.00041 -0.04055 D20 3.09686 0.00000 0.00005 0.00031 0.00036 3.09722 D21 0.00018 0.00000 0.00000 -0.00001 0.00000 0.00018 D22 3.14035 0.00000 0.00000 0.00000 0.00001 3.14035 D23 -3.13675 0.00000 0.00000 -0.00003 -0.00003 -3.13677 D24 0.00342 0.00000 0.00000 -0.00002 -0.00002 0.00340 D25 0.00093 0.00000 0.00000 -0.00001 -0.00001 0.00092 D26 3.14116 0.00000 0.00000 -0.00001 0.00000 3.14116 D27 -3.13923 0.00000 0.00000 -0.00002 -0.00002 -3.13925 D28 0.00100 0.00000 0.00000 -0.00002 -0.00001 0.00099 D29 -3.07665 -0.00124 0.00000 -0.00002 -0.00002 -3.07667 D30 -0.04510 0.00124 0.00000 -0.00002 -0.00002 -0.04512 D31 0.06881 -0.00124 0.00000 0.00003 0.00003 0.06884 D32 3.10036 0.00124 0.00000 0.00003 0.00003 3.10039 D33 2.76460 0.00491 0.00000 0.00000 0.00000 2.76460 D34 -0.26986 0.00249 -0.00003 0.00005 0.00002 -0.26984 D35 -0.27066 0.00249 0.00000 0.00000 0.00000 -0.27066 D36 2.97806 0.00008 -0.00003 0.00005 0.00002 2.97808 D37 -3.07695 -0.00124 -0.00002 0.00004 0.00002 -3.07693 D38 0.06791 -0.00124 -0.00002 0.00007 0.00006 0.06796 D39 -0.04623 0.00124 0.00001 -0.00001 0.00000 -0.04624 D40 3.09862 0.00124 0.00001 0.00003 0.00004 3.09866 D41 -0.05011 0.00000 0.00006 0.00037 0.00043 -0.04969 D42 3.09107 0.00000 0.00005 0.00037 0.00042 3.09148 D43 3.08829 0.00000 0.00006 0.00033 0.00039 3.08868 D44 -0.05372 0.00000 0.00005 0.00033 0.00038 -0.05334 D45 3.13867 0.00000 -0.00001 0.00002 0.00002 3.13869 D46 -0.00853 0.00000 0.00000 0.00005 0.00005 -0.00848 D47 -0.00251 0.00000 0.00000 0.00003 0.00003 -0.00248 D48 3.13347 0.00000 0.00001 0.00005 0.00006 3.13353 D49 -3.13800 0.00000 0.00001 -0.00002 -0.00001 -3.13801 D50 0.00194 0.00000 0.00001 -0.00003 -0.00001 0.00193 D51 0.00320 0.00000 0.00000 -0.00002 -0.00002 0.00318 D52 -3.14004 0.00000 0.00000 -0.00003 -0.00003 -3.14007 D53 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 D54 3.14006 0.00000 0.00000 0.00002 0.00002 3.14007 D55 -3.13567 0.00000 -0.00001 -0.00004 -0.00005 -3.13571 D56 0.00404 0.00000 -0.00001 -0.00001 -0.00002 0.00402 D57 0.00121 0.00000 0.00001 -0.00002 -0.00001 0.00120 D58 3.14105 0.00000 0.00000 0.00002 0.00002 3.14107 D59 -3.13849 0.00000 0.00000 -0.00004 -0.00004 -3.13852 D60 0.00135 0.00000 -0.00001 0.00000 -0.00001 0.00134 D61 -0.00053 0.00000 -0.00001 0.00002 0.00002 -0.00052 D62 3.14013 0.00000 -0.00001 0.00004 0.00003 3.14016 D63 -3.14037 0.00000 0.00000 -0.00002 -0.00001 -3.14038 D64 0.00030 0.00000 0.00000 0.00000 0.00000 0.00029 D65 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D66 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D67 3.14080 0.00000 0.00001 -0.00002 -0.00001 3.14078 D68 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00086 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001783 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.660059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4627 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3534 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4456 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3534 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0898 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4628 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0989 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7346 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1665 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3562 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.696 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9477 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7093 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8015 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4892 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9492 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8831 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1671 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4979 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5476 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9544 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3883 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3554 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2563 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7074 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8138 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4785 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6887 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.8569 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 116.1754 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7398 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1441 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.833 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.6656 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4945 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8396 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4603 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8307 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.709 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9578 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8666 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1748 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4923 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5463 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9613 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3853 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2603 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3544 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1074 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1623 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7302 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.348 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.959 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0901 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9753 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9679 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0334 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.014 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9357 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9277 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0059 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1501 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.8218 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9148 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1132 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.11 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.6208 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8605 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.4087 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 177.6236 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -2.593 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -2.3466 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 177.4368 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0105 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9286 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.7223 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.1958 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0533 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9751 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.8644 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0574 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -176.279 -DE/DX = -0.0012 ! ! D30 D(3,10,11,27) -2.5842 -DE/DX = 0.0012 ! ! D31 D(28,10,11,12) 3.9426 -DE/DX = -0.0012 ! ! D32 D(28,10,11,27) 177.6374 -DE/DX = 0.0012 ! ! D33 D(10,11,12,13) 158.4 -DE/DX = 0.0049 ! ! D34 D(10,11,12,26) -15.4618 -DE/DX = 0.0025 ! ! D35 D(27,11,12,13) -15.5077 -DE/DX = 0.0025 ! ! D36 D(27,11,12,26) 170.6305 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -176.2962 -DE/DX = -0.0012 ! ! D38 D(11,12,13,25) 3.8907 -DE/DX = -0.0012 ! ! D39 D(26,12,13,14) -2.649 -DE/DX = 0.0012 ! ! D40 D(26,12,13,25) 177.5379 -DE/DX = 0.0012 ! ! D41 D(12,13,14,15) -2.8714 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 177.105 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 176.9459 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -3.0777 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.8328 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.4889 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.1438 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.5345 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.7942 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1113 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.1836 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.911 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.02 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.912 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.6605 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.2315 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0695 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9687 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.822 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0772 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0306 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.916 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9297 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0169 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0988 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9964 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9543 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01831453 RMS(Int)= 0.00369502 Iteration 2 RMS(Cart)= 0.00017541 RMS(Int)= 0.00369447 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00369447 Iteration 1 RMS(Cart)= 0.00929177 RMS(Int)= 0.00187838 Iteration 2 RMS(Cart)= 0.00472041 RMS(Int)= 0.00210011 Iteration 3 RMS(Cart)= 0.00239969 RMS(Int)= 0.00235276 Iteration 4 RMS(Cart)= 0.00122034 RMS(Int)= 0.00250652 Iteration 5 RMS(Cart)= 0.00062070 RMS(Int)= 0.00258998 Iteration 6 RMS(Cart)= 0.00031574 RMS(Int)= 0.00263365 Iteration 7 RMS(Cart)= 0.00016061 RMS(Int)= 0.00265616 Iteration 8 RMS(Cart)= 0.00008171 RMS(Int)= 0.00266768 Iteration 9 RMS(Cart)= 0.00004157 RMS(Int)= 0.00267356 Iteration 10 RMS(Cart)= 0.00002115 RMS(Int)= 0.00267656 Iteration 11 RMS(Cart)= 0.00001076 RMS(Int)= 0.00267808 Iteration 12 RMS(Cart)= 0.00000547 RMS(Int)= 0.00267886 Iteration 13 RMS(Cart)= 0.00000278 RMS(Int)= 0.00267926 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00267946 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00267956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104248 1.211875 -0.289559 2 6 0 1.122761 1.435774 1.085326 3 6 0 1.325593 0.381556 1.996824 4 6 0 1.513303 -0.912928 1.470782 5 6 0 1.495672 -1.136697 0.098108 6 6 0 1.290636 -0.076902 -0.791281 7 1 0 1.278011 -0.256089 -1.862878 8 1 0 1.644028 -2.143918 -0.282751 9 1 0 1.678795 -1.750916 2.141649 10 6 0 1.330631 0.679316 3.428893 11 6 0 1.463887 -0.192765 4.455282 12 6 0 1.398276 0.190228 5.847715 13 6 0 1.179804 -0.682586 6.858769 14 6 0 1.041643 -0.383223 8.283894 15 6 0 1.179776 0.912089 8.823015 16 6 0 1.034212 1.138341 10.187662 17 6 0 0.746983 0.080080 11.055863 18 6 0 0.608417 -1.209595 10.541129 19 6 0 0.755084 -1.435986 9.174319 20 1 0 0.645722 -2.443974 8.780349 21 1 0 0.386570 -2.041495 11.204554 22 1 0 0.634536 0.261035 12.121318 23 1 0 1.146931 2.146199 10.578910 24 1 0 1.408206 1.748620 8.169036 25 1 0 1.096551 -1.739484 6.602458 26 1 0 1.462906 1.258164 6.054835 27 1 0 1.557877 -1.259779 4.254815 28 1 0 1.215395 1.735095 3.677257 29 1 0 0.977170 2.443056 1.469250 30 1 0 0.945055 2.044909 -0.969341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393120 0.000000 3 C 2.442534 1.408312 0.000000 4 C 2.789429 2.411949 1.409838 0.000000 5 C 2.412320 2.780515 2.437035 1.390905 0.000000 6 C 1.395497 2.416201 2.825763 2.421869 1.398648 7 H 2.158806 3.402706 3.912308 3.405890 2.160628 8 H 3.398935 3.867499 3.416999 2.146463 1.086995 9 H 3.875437 3.402937 2.166371 1.086128 2.141696 10 C 3.763211 2.471385 1.462706 2.530377 3.797271 11 C 4.961439 3.758339 2.528436 3.070557 4.458361 12 C 6.228672 4.930278 3.856327 4.515278 5.901542 13 C 7.395491 6.150069 4.979173 5.403211 6.783254 14 C 8.720800 7.425275 6.339776 6.849931 8.232919 15 C 9.117817 7.755599 6.848329 7.582695 8.967793 16 C 10.477713 9.107625 8.230884 8.967789 10.353156 17 C 11.407331 10.069296 9.082503 9.666804 11.050497 18 C 11.109148 9.832331 8.720737 9.120199 10.480898 19 C 9.833518 8.591507 7.425993 7.758413 9.111293 20 H 9.789725 8.630955 7.379841 7.518415 8.821150 21 H 11.967210 10.725304 9.567404 9.863544 11.198299 22 H 12.456107 11.109072 10.148766 10.751016 12.134776 23 H 10.908640 9.520159 8.763452 9.615118 10.988460 24 H 8.481057 7.096358 6.322333 7.208432 8.571615 25 H 7.497365 6.365665 5.075740 5.214497 6.544404 26 H 6.354693 4.984302 4.153884 5.072448 6.420205 27 H 5.192898 4.183418 2.801153 2.805911 4.158994 28 H 4.002717 2.610801 2.160571 3.459669 4.597396 29 H 2.150667 1.087756 2.156274 3.398540 3.868269 30 H 1.086918 2.150414 3.421942 3.876326 3.400771 6 7 8 9 10 6 C 0.000000 7 H 1.086548 0.000000 8 H 2.157787 2.488909 0.000000 9 H 3.399275 4.293178 2.456294 0.000000 10 C 4.287579 5.374067 4.673882 2.772046 0.000000 11 C 5.250702 6.321212 5.127223 2.797663 1.353424 12 C 6.645241 7.724437 6.564393 4.193049 2.468701 13 C 7.674791 8.732621 7.304266 4.862257 3.693450 14 C 9.083757 10.150321 8.766432 6.324849 4.978307 15 C 9.665665 10.750005 9.616116 7.209803 5.401249 16 C 11.048971 12.133400 10.989752 8.573308 6.780821 17 C 11.860651 12.934020 11.589436 9.147897 7.672705 18 C 11.409292 12.458608 10.913379 8.484692 7.394151 19 C 10.072096 11.112396 9.525102 7.100061 6.149445 20 H 9.881045 10.884159 9.122852 6.754250 6.233949 21 H 12.189217 13.218930 11.556378 9.159177 8.291861 22 H 12.933672 14.008541 12.675322 10.233875 8.730278 23 H 11.586375 12.672264 11.688794 9.309015 7.301249 24 H 9.145143 10.231086 9.308071 6.974909 4.859875 25 H 7.580846 8.596238 6.918772 4.498661 3.997111 26 H 6.977205 8.063333 7.195274 4.941072 2.692236 27 H 5.189769 6.205795 4.623703 2.172857 2.119876 28 H 4.822534 5.887430 5.559868 3.837330 1.090703 29 H 3.399773 4.298718 4.955254 4.305090 2.660059 30 H 2.157131 2.490755 4.301888 4.962350 4.621469 11 12 13 14 15 11 C 0.000000 12 C 1.445634 0.000000 13 C 2.469287 1.353427 0.000000 14 C 3.856531 2.528042 1.462767 0.000000 15 C 4.514256 3.069403 2.530070 1.409810 0.000000 16 C 5.900563 4.457196 3.797170 2.437118 1.390914 17 C 6.645003 5.249868 4.287726 2.825825 2.421809 18 C 6.229229 4.960999 3.763508 2.442475 2.789249 19 C 4.931258 3.758265 2.471795 1.408291 2.411894 20 H 4.944040 4.013190 2.660864 2.156366 3.398558 21 H 7.080330 5.890658 4.621871 3.421877 3.876153 22 H 7.724108 6.320316 5.374212 3.912368 3.405871 23 H 6.562776 5.125739 4.673602 3.417040 2.146456 24 H 4.190948 2.795928 2.771233 2.166175 1.086118 25 H 2.671636 2.093911 1.090714 2.160945 3.459572 26 H 2.159575 1.089754 2.119663 2.800057 2.804060 27 H 1.089743 2.159936 2.693820 4.155517 5.072319 28 H 2.093732 2.670383 3.996056 5.073319 5.211279 29 H 4.012585 4.942016 6.233588 7.377762 7.514171 30 H 5.890918 7.079372 8.292988 9.567001 9.860457 16 17 18 19 20 16 C 0.000000 17 C 1.398639 0.000000 18 C 2.412270 1.395497 0.000000 19 C 2.780636 2.416346 1.393174 0.000000 20 H 3.868389 3.399863 2.150681 1.087756 0.000000 21 H 3.400716 2.157101 1.086925 2.150418 2.471016 22 H 2.160655 1.086546 2.158803 3.402824 4.298752 23 H 1.086995 2.157844 3.398938 3.867617 4.955373 24 H 2.141766 3.399266 3.875245 3.402774 4.304989 25 H 4.597766 4.823466 4.004021 2.612122 2.332972 26 H 4.156729 5.187553 5.191033 4.182181 4.669265 27 H 6.420582 6.979042 6.357809 4.987689 4.766004 28 H 6.540208 7.576431 7.493488 6.362808 6.620475 29 H 8.815681 9.876223 9.786563 8.629274 8.800289 30 H 11.194129 12.186276 11.966455 10.725976 10.737603 21 22 23 24 25 21 H 0.000000 22 H 2.490700 0.000000 23 H 4.301901 2.489058 0.000000 24 H 4.962165 4.293251 2.456385 0.000000 25 H 4.666323 5.888407 5.559968 3.836426 0.000000 26 H 6.210141 6.203441 4.621223 2.171033 3.069202 27 H 7.090974 8.065190 7.194702 4.939027 2.440157 28 H 8.462256 8.591415 6.914225 4.495936 4.543525 29 H 10.734810 10.878656 9.116076 6.749456 6.622516 30 H 12.853572 13.215293 11.550460 9.154902 8.466210 26 27 28 29 30 26 H 0.000000 27 H 3.096632 0.000000 28 H 2.437540 3.069223 0.000000 29 H 4.761039 4.669858 2.330934 0.000000 30 H 7.087043 6.211950 4.664755 2.471089 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262582 0.1444895 0.1373002 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.2077029047 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003432 0.001247 -0.000154 Rot= 1.000000 -0.000064 0.000000 0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116018548 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012754 0.000011686 0.000013768 2 6 0.000013418 -0.000001743 -0.000015903 3 6 -0.000034273 0.000040315 0.000059079 4 6 0.000013760 -0.000017771 -0.000012246 5 6 0.000003936 0.000011797 0.000000528 6 6 0.000001158 -0.000022136 0.000013876 7 1 -0.000002359 -0.000002433 0.000008072 8 1 0.000000452 0.000005270 -0.000000759 9 1 -0.000027953 0.000015978 -0.000010755 10 6 0.003875313 0.000595291 -0.000087104 11 6 -0.003098475 -0.001226545 0.000772771 12 6 -0.003039299 0.001199413 -0.001051025 13 6 0.003864141 -0.000557139 0.000436899 14 6 -0.000032934 -0.000036510 -0.000062564 15 6 0.000011714 0.000013772 0.000012546 16 6 -0.000003760 -0.000012279 0.000002044 17 6 0.000003059 0.000018882 -0.000014014 18 6 0.000013595 -0.000009936 -0.000011582 19 6 0.000019184 0.000002163 0.000017985 20 1 -0.000002540 0.000006516 -0.000005475 21 1 0.000004499 0.000016805 -0.000013771 22 1 -0.000001036 0.000002426 -0.000008611 23 1 -0.000003371 -0.000005610 0.000001237 24 1 -0.000031085 -0.000015486 0.000010981 25 1 -0.000154771 0.000041863 -0.000041123 26 1 -0.000626000 -0.000013611 0.000060512 27 1 -0.000615265 0.000007705 -0.000117311 28 1 -0.000157475 -0.000044352 0.000027439 29 1 -0.000007398 -0.000006817 0.000000905 30 1 0.000001012 -0.000017512 0.000013602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875313 RMS 0.000782871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003877514 RMS 0.000463159 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00124 0.00147 0.01644 0.01775 0.01887 Eigenvalues --- 0.02004 0.02025 0.02055 0.02074 0.02108 Eigenvalues --- 0.02139 0.02149 0.02167 0.02176 0.02285 Eigenvalues --- 0.02334 0.02356 0.02413 0.02530 0.02572 Eigenvalues --- 0.02608 0.02657 0.02703 0.02733 0.02839 Eigenvalues --- 0.02890 0.11980 0.12269 0.12705 0.13455 Eigenvalues --- 0.13938 0.14605 0.14976 0.15561 0.15671 Eigenvalues --- 0.15815 0.15924 0.15962 0.16003 0.16012 Eigenvalues --- 0.16858 0.17147 0.20021 0.20839 0.21660 Eigenvalues --- 0.21783 0.21946 0.22314 0.22533 0.23576 Eigenvalues --- 0.24446 0.25489 0.33355 0.34026 0.34583 Eigenvalues --- 0.34837 0.34987 0.35051 0.35089 0.35122 Eigenvalues --- 0.35152 0.35178 0.35193 0.35214 0.35225 Eigenvalues --- 0.35261 0.35410 0.35507 0.36683 0.38134 Eigenvalues --- 0.39317 0.41737 0.42032 0.42315 0.42482 Eigenvalues --- 0.44603 0.45393 0.45808 0.46930 0.47482 Eigenvalues --- 0.48565 0.56729 0.596271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51252481D-05 EMin= 1.24463471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01989769 RMS(Int)= 0.00010415 Iteration 2 RMS(Cart)= 0.00017956 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000625 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00002 0.00000 -0.00006 -0.00006 2.63256 R2 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R4 2.66132 -0.00002 0.00000 0.00006 0.00006 2.66139 R5 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 R6 2.66421 0.00000 0.00000 0.00007 0.00007 2.66428 R7 2.76411 -0.00007 0.00000 -0.00043 -0.00043 2.76368 R8 2.62843 -0.00002 0.00000 -0.00007 -0.00007 2.62836 R9 2.05248 -0.00002 0.00000 -0.00008 -0.00008 2.05241 R10 2.64306 -0.00003 0.00000 -0.00005 -0.00005 2.64301 R11 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R12 2.05328 -0.00001 0.00000 -0.00002 -0.00002 2.05326 R13 2.55760 0.00000 0.00000 0.00044 0.00044 2.55804 R14 2.06113 -0.00002 0.00000 -0.00004 -0.00004 2.06109 R15 2.73185 -0.00047 0.00000 -0.00203 -0.00203 2.72982 R16 2.05932 -0.00004 0.00000 -0.00010 -0.00010 2.05921 R17 2.55761 -0.00001 0.00000 0.00044 0.00044 2.55805 R18 2.05934 -0.00004 0.00000 -0.00010 -0.00010 2.05924 R19 2.76423 -0.00007 0.00000 -0.00047 -0.00047 2.76376 R20 2.06115 -0.00002 0.00000 -0.00003 -0.00003 2.06112 R21 2.66416 0.00000 0.00000 0.00008 0.00008 2.66424 R22 2.66128 -0.00002 0.00000 0.00004 0.00004 2.66133 R23 2.62845 -0.00002 0.00000 -0.00007 -0.00007 2.62838 R24 2.05247 -0.00003 0.00000 -0.00008 -0.00008 2.05238 R25 2.64304 -0.00003 0.00000 -0.00005 -0.00005 2.64299 R26 2.05412 -0.00001 0.00000 -0.00002 -0.00002 2.05410 R27 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R29 2.63272 -0.00002 0.00000 -0.00008 -0.00008 2.63263 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05556 0.00000 0.00000 -0.00002 -0.00002 2.05554 A1 2.09610 0.00001 0.00000 0.00006 0.00006 2.09616 A2 2.08979 0.00000 0.00000 -0.00004 -0.00004 2.08975 A3 2.09730 0.00000 0.00000 -0.00002 -0.00002 2.09727 A4 2.11807 -0.00001 0.00000 0.00000 0.00000 2.11807 A5 2.08907 0.00001 0.00000 0.00003 0.00003 2.08910 A6 2.07605 0.00000 0.00000 -0.00003 -0.00003 2.07602 A7 2.05443 0.00000 0.00000 -0.00011 -0.00011 2.05432 A8 2.07348 0.00002 0.00000 0.00014 0.00014 2.07362 A9 2.15527 -0.00002 0.00000 -0.00003 -0.00003 2.15524 A10 2.11094 0.00001 0.00000 0.00009 0.00009 2.11104 A11 2.09235 -0.00001 0.00000 -0.00001 -0.00001 2.09234 A12 2.07988 0.00000 0.00000 -0.00008 -0.00008 2.07980 A13 2.10309 -0.00001 0.00000 -0.00002 -0.00002 2.10307 A14 2.08648 0.00001 0.00000 0.00002 0.00002 2.08649 A15 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A16 2.08373 0.00000 0.00000 -0.00003 -0.00003 2.08371 A17 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A18 2.09889 0.00000 0.00000 0.00003 0.00003 2.09891 A19 2.22894 0.00001 0.00000 0.00018 0.00018 2.22912 A20 2.00383 0.00002 0.00000 0.00015 0.00015 2.00398 A21 2.05041 -0.00004 0.00000 -0.00033 -0.00033 2.05008 A22 2.15949 -0.00007 0.00000 -0.00027 -0.00031 2.15919 A23 2.09428 0.00004 0.00000 -0.00129 -0.00132 2.09295 A24 2.02696 0.00013 0.00000 0.00061 0.00058 2.02754 A25 2.16038 -0.00010 0.00000 -0.00076 -0.00079 2.15959 A26 2.02640 0.00015 0.00000 0.00089 0.00086 2.02726 A27 2.09390 0.00006 0.00000 -0.00107 -0.00110 2.09280 A28 2.22821 0.00004 0.00000 0.00057 0.00057 2.22878 A29 2.05067 -0.00005 0.00000 -0.00051 -0.00051 2.05017 A30 2.00429 0.00001 0.00000 -0.00006 -0.00006 2.00423 A31 2.15477 0.00000 0.00000 0.00017 0.00017 2.15494 A32 2.07400 0.00000 0.00000 -0.00008 -0.00008 2.07392 A33 2.05441 0.00000 0.00000 -0.00009 -0.00009 2.05432 A34 2.11109 0.00001 0.00000 0.00007 0.00007 2.11115 A35 2.09209 0.00000 0.00000 -0.00002 -0.00002 2.09207 A36 2.08000 0.00000 0.00000 -0.00004 -0.00005 2.07995 A37 2.10301 -0.00001 0.00000 -0.00002 -0.00002 2.10299 A38 2.08646 0.00001 0.00000 0.00002 0.00002 2.08647 A39 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A40 2.08367 0.00000 0.00000 -0.00001 -0.00001 2.08367 A41 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A42 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A43 2.09624 0.00001 0.00000 0.00004 0.00004 2.09628 A44 2.09724 0.00000 0.00000 -0.00002 -0.00002 2.09722 A45 2.08971 0.00000 0.00000 -0.00002 -0.00002 2.08968 A46 2.11794 -0.00001 0.00000 0.00001 0.00001 2.11796 A47 2.07623 0.00000 0.00000 -0.00004 -0.00004 2.07618 A48 2.08901 0.00001 0.00000 0.00003 0.00003 2.08905 D1 -0.00154 0.00000 0.00000 0.00038 0.00038 -0.00116 D2 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D3 3.14106 0.00000 0.00000 0.00023 0.00023 3.14129 D4 0.00058 0.00000 0.00000 -0.00013 -0.00013 0.00045 D5 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00012 D6 -3.14048 0.00000 0.00000 -0.00029 -0.00029 -3.14077 D7 3.14033 0.00000 0.00000 0.00028 0.00028 3.14061 D8 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D9 0.00258 0.00000 0.00000 -0.00076 -0.00076 0.00182 D10 -3.13850 -0.00001 0.00000 -0.00066 -0.00066 -3.13916 D11 -3.14012 0.00000 0.00000 -0.00041 -0.00041 -3.14053 D12 0.00199 -0.00001 0.00000 -0.00030 -0.00030 0.00169 D13 -0.00189 0.00000 0.00000 0.00065 0.00065 -0.00124 D14 3.13503 0.00001 0.00000 0.00193 0.00193 3.13696 D15 3.13916 0.00001 0.00000 0.00055 0.00055 3.13971 D16 -0.00711 0.00002 0.00000 0.00182 0.00182 -0.00529 D17 3.10050 0.00000 0.00000 0.01132 0.01132 3.11182 D18 -0.04492 0.00007 0.00000 0.01162 0.01162 -0.03330 D19 -0.04055 -0.00001 0.00000 0.01143 0.01143 -0.02912 D20 3.09722 0.00006 0.00000 0.01173 0.01173 3.10895 D21 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D22 3.14035 0.00000 0.00000 0.00032 0.00032 3.14067 D23 -3.13677 -0.00001 0.00000 -0.00143 -0.00143 -3.13821 D24 0.00340 -0.00001 0.00000 -0.00094 -0.00094 0.00245 D25 0.00092 0.00000 0.00000 -0.00023 -0.00023 0.00069 D26 3.14116 0.00000 0.00000 0.00019 0.00019 3.14134 D27 -3.13925 0.00000 0.00000 -0.00073 -0.00073 -3.13997 D28 0.00099 0.00000 0.00000 -0.00030 -0.00030 0.00069 D29 -3.09258 -0.00087 0.00000 0.00690 0.00690 -3.08568 D30 -0.02920 0.00084 0.00000 -0.00827 -0.00827 -0.03747 D31 0.05293 -0.00094 0.00000 0.00659 0.00658 0.05951 D32 3.11631 0.00077 0.00000 -0.00858 -0.00858 3.10773 D33 2.82743 0.00388 0.00000 0.00000 0.00000 2.82743 D34 -0.23789 0.00223 0.00000 0.01433 0.01433 -0.22356 D35 -0.23871 0.00223 0.00000 0.01471 0.01472 -0.22399 D36 2.97916 0.00058 0.00000 0.02904 0.02905 3.00821 D37 -3.09284 -0.00087 0.00000 0.00662 0.00661 -3.08623 D38 0.05205 -0.00094 0.00000 0.00652 0.00651 0.05856 D39 -0.03032 0.00084 0.00000 -0.00816 -0.00815 -0.03847 D40 3.11457 0.00077 0.00000 -0.00825 -0.00825 3.10632 D41 -0.04969 -0.00001 0.00000 0.01358 0.01358 -0.03611 D42 3.09148 0.00000 0.00000 0.01340 0.01340 3.10489 D43 3.08868 0.00006 0.00000 0.01368 0.01368 3.10236 D44 -0.05334 0.00007 0.00000 0.01350 0.01350 -0.03984 D45 3.13869 0.00001 0.00000 0.00057 0.00057 3.13926 D46 -0.00848 0.00002 0.00000 0.00195 0.00195 -0.00653 D47 -0.00248 0.00000 0.00000 0.00075 0.00075 -0.00173 D48 3.13353 0.00001 0.00000 0.00213 0.00213 3.13566 D49 -3.13801 -0.00001 0.00000 -0.00073 -0.00073 -3.13874 D50 0.00193 -0.00001 0.00000 -0.00034 -0.00034 0.00159 D51 0.00318 0.00000 0.00000 -0.00089 -0.00089 0.00229 D52 -3.14007 0.00000 0.00000 -0.00050 -0.00050 -3.14057 D53 0.00034 0.00000 0.00000 -0.00019 -0.00019 0.00014 D54 3.14007 0.00000 0.00000 0.00025 0.00025 3.14032 D55 -3.13571 -0.00001 0.00000 -0.00156 -0.00156 -3.13728 D56 0.00402 -0.00001 0.00000 -0.00112 -0.00112 0.00290 D57 0.00120 0.00000 0.00000 -0.00025 -0.00025 0.00096 D58 3.14107 0.00000 0.00000 0.00015 0.00015 3.14122 D59 -3.13852 0.00000 0.00000 -0.00069 -0.00069 -3.13922 D60 0.00134 0.00000 0.00000 -0.00030 -0.00030 0.00104 D61 -0.00052 0.00000 0.00000 0.00010 0.00010 -0.00041 D62 3.14016 0.00000 0.00000 0.00030 0.00030 3.14045 D63 -3.14038 0.00000 0.00000 -0.00029 -0.00029 -3.14067 D64 0.00029 0.00000 0.00000 -0.00010 -0.00010 0.00020 D65 -0.00172 0.00000 0.00000 0.00048 0.00048 -0.00124 D66 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14156 D67 3.14078 0.00000 0.00000 0.00029 0.00029 3.14107 D68 0.00086 0.00000 0.00000 -0.00011 -0.00011 0.00075 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.083288 0.001800 NO RMS Displacement 0.019901 0.001200 NO Predicted change in Energy=-1.767556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118590 1.214394 -0.288430 2 6 0 1.143162 1.438885 1.086231 3 6 0 1.329830 0.382013 1.998159 4 6 0 1.493984 -0.915907 1.472604 5 6 0 1.470175 -1.140275 0.100159 6 6 0 1.282049 -0.077702 -0.789609 7 1 0 1.264340 -0.257356 -1.861044 8 1 0 1.599953 -2.150229 -0.280218 9 1 0 1.644709 -1.756394 2.143758 10 6 0 1.343128 0.680504 3.429788 11 6 0 1.475673 -0.191759 4.456421 12 6 0 1.410426 0.191541 5.847670 13 6 0 1.191075 -0.681646 6.858525 14 6 0 1.045335 -0.382771 8.282742 15 6 0 1.159931 0.915467 8.820456 16 6 0 1.008793 1.140840 10.184606 17 6 0 0.739047 0.078811 11.053770 18 6 0 0.623362 -1.213675 10.540434 19 6 0 0.775437 -1.439162 9.174111 20 1 0 0.683868 -2.449336 8.781232 21 1 0 0.415004 -2.048438 11.204586 22 1 0 0.622028 0.259097 12.118833 23 1 0 1.103004 2.151046 10.574664 24 1 0 1.373046 1.755256 8.165555 25 1 0 1.113298 -1.738899 6.602030 26 1 0 1.461957 1.260214 6.054379 27 1 0 1.554381 -1.259845 4.255380 28 1 0 1.235177 1.737018 3.678205 29 1 0 1.015460 2.448758 1.469698 30 1 0 0.972456 2.049550 -0.968496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393088 0.000000 3 C 2.442534 1.408345 0.000000 4 C 2.789327 2.411930 1.409877 0.000000 5 C 2.412277 2.780529 2.437101 1.390867 0.000000 6 C 1.395497 2.416217 2.825822 2.421799 1.398621 7 H 2.158797 3.402697 3.912355 3.405823 2.160609 8 H 3.398892 3.867504 3.417048 2.146431 1.086985 9 H 3.875297 3.402899 2.166364 1.086086 2.141579 10 C 3.763058 2.471313 1.462476 2.530189 3.797078 11 C 4.961692 3.758689 2.528545 3.070487 4.458332 12 C 6.227610 4.929361 3.855063 4.513826 5.900100 13 C 7.394538 6.149660 4.977327 5.399516 6.779656 14 C 8.719019 7.424134 6.337335 6.845692 8.228546 15 C 9.113884 7.751934 6.845230 7.580003 8.964703 16 C 10.473870 9.104246 8.227806 8.964630 10.349513 17 C 11.405223 10.068015 9.079926 9.662201 11.045465 18 C 11.108784 9.833017 8.718703 9.114394 10.474818 19 C 9.833554 8.592565 7.424171 7.752632 9.105415 20 H 9.791358 8.633786 7.378611 7.511574 8.814360 21 H 11.967896 10.727196 9.565683 9.856891 11.191355 22 H 12.453889 11.107735 10.146139 10.746308 12.129555 23 H 10.903411 9.515206 8.759987 9.612833 10.985575 24 H 8.475089 7.090117 6.318578 7.207311 8.569955 25 H 7.496693 6.365786 5.073537 5.208958 6.539115 26 H 6.352261 4.981570 4.152302 5.072395 6.419902 27 H 5.192108 4.182792 2.800209 2.804600 4.157794 28 H 4.002614 2.610685 2.160451 3.459721 4.597439 29 H 2.150653 1.087749 2.156278 3.398524 3.868277 30 H 1.086890 2.150339 3.421905 3.876197 3.400696 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 2.157756 2.488898 0.000000 9 H 3.399142 4.293044 2.456170 0.000000 10 C 4.287414 5.373890 4.673666 2.771876 0.000000 11 C 5.250841 6.321339 5.127065 2.797332 1.353657 12 C 6.643978 7.723154 6.562836 4.191456 2.467745 13 C 7.672481 8.730192 7.299696 4.856942 3.692534 14 C 9.080564 10.146925 8.761039 6.319273 4.976986 15 C 9.662021 10.746201 9.613240 7.207784 5.398895 16 C 11.045040 12.129218 10.986043 8.570507 6.778735 17 C 11.856853 12.929863 11.583137 9.142019 7.671509 18 C 11.405883 12.454800 10.904924 8.475958 7.393731 19 C 10.069058 11.109020 9.516815 7.090989 6.149186 20 H 9.878435 10.881165 9.112550 6.742362 6.234459 21 H 12.185904 13.215143 11.546219 9.148555 8.291925 22 H 12.929692 14.004151 12.668767 10.227913 8.729093 23 H 11.582144 12.667804 11.686590 9.308152 7.298589 24 H 9.141278 10.227174 9.307813 6.976211 4.856282 25 H 7.577887 8.593101 6.911683 4.489865 3.996179 26 H 6.975855 8.062009 7.195643 4.942295 2.690476 27 H 5.188790 6.204816 4.622392 2.171098 2.119241 28 H 4.822527 5.887415 5.559934 3.837469 1.090681 29 H 3.399786 4.298702 4.955252 4.305069 2.660083 30 H 2.157094 2.490714 4.301817 4.962183 4.621319 11 12 13 14 15 11 C 0.000000 12 C 1.444559 0.000000 13 C 2.468013 1.353661 0.000000 14 C 3.855179 2.528379 1.462519 0.000000 15 C 4.513363 3.069898 2.530003 1.409854 0.000000 16 C 5.899652 4.457745 3.797038 2.437173 1.390878 17 C 6.643857 5.250422 4.287506 2.825857 2.421741 18 C 6.227837 4.961465 3.763218 2.442465 2.789171 19 C 4.929801 3.758671 2.471543 1.408313 2.411884 20 H 4.942429 4.013465 2.660600 2.156350 3.398540 21 H 7.078842 5.891088 4.621542 3.421832 3.876045 22 H 7.722987 6.320887 5.373979 3.912387 3.405797 23 H 6.562051 5.126269 4.673499 3.417083 2.146425 24 H 4.190355 2.796282 2.771269 2.166169 1.086075 25 H 2.669942 2.093786 1.090698 2.160670 3.459660 26 H 2.159140 1.089701 2.119163 2.799746 2.803793 27 H 1.089688 2.159312 2.691220 4.153075 5.072227 28 H 2.093714 2.669418 3.995787 5.072603 5.208009 29 H 4.013059 4.941423 6.234559 7.378077 7.510359 30 H 5.891216 7.078428 8.292737 9.565924 9.856210 16 17 18 19 20 16 C 0.000000 17 C 1.398612 0.000000 18 C 2.412243 1.395499 0.000000 19 C 2.780641 2.416337 1.393130 0.000000 20 H 3.868385 3.399853 2.150653 1.087746 0.000000 21 H 3.400653 2.157067 1.086894 2.150339 2.470961 22 H 2.160623 1.086534 2.158797 3.402794 4.298722 23 H 1.086985 2.157814 3.398908 3.867614 4.955359 24 H 2.141671 3.399148 3.875130 3.402738 4.304953 25 H 4.597681 4.823082 4.003364 2.611435 2.331964 26 H 4.156727 5.187699 5.191152 4.182185 4.669253 27 H 6.420021 6.976738 6.353804 4.983254 4.759834 28 H 6.537578 7.575932 7.494738 6.364311 6.623473 29 H 8.812508 9.876613 9.790067 8.633163 8.806805 30 H 11.190118 12.184957 11.967705 10.727646 10.741530 21 22 23 24 25 21 H 0.000000 22 H 2.490668 0.000000 23 H 4.301838 2.489029 0.000000 24 H 4.962020 4.293126 2.456294 0.000000 25 H 4.665507 5.887992 5.559999 3.836821 0.000000 26 H 6.210308 6.203654 4.621191 2.170262 3.068577 27 H 7.086009 8.062900 7.195225 4.940970 2.435326 28 H 8.464560 8.590949 6.910140 4.489504 4.543743 29 H 10.740268 10.879038 9.110252 6.741165 6.624716 30 H 12.856445 13.213883 11.544344 9.147566 8.466702 26 27 28 29 30 26 H 0.000000 27 H 3.097682 0.000000 28 H 2.434127 3.068584 0.000000 29 H 4.757235 4.669496 2.330740 0.000000 30 H 7.084026 6.211249 4.664604 2.471034 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5224853 0.1446095 0.1373525 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.2992642385 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001739 0.000009 0.000054 Rot= 1.000000 -0.000005 0.000005 -0.000039 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116036037 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001120 0.000000269 0.000001375 2 6 -0.000001983 -0.000003699 0.000009305 3 6 0.000005810 0.000004943 -0.000017212 4 6 -0.000000233 -0.000002117 -0.000003634 5 6 -0.000000697 -0.000002004 0.000000537 6 6 0.000000154 -0.000003690 0.000002185 7 1 0.000000689 -0.000001740 0.000000477 8 1 0.000003419 -0.000001491 -0.000000205 9 1 0.000002046 0.000001272 0.000004298 10 6 0.003917292 0.000599226 0.000037165 11 6 -0.003933955 -0.001246080 0.000137364 12 6 -0.003909533 0.001218429 -0.000499563 13 6 0.003912907 -0.000571169 0.000327225 14 6 -0.000000776 0.000003690 0.000007141 15 6 -0.000001159 -0.000000593 -0.000005394 16 6 -0.000003769 0.000000373 -0.000001760 17 6 0.000003071 0.000000433 0.000001116 18 6 0.000001042 -0.000001652 0.000000253 19 6 0.000002868 0.000001998 0.000003881 20 1 0.000002033 0.000000159 -0.000001087 21 1 0.000000300 0.000000988 0.000000497 22 1 -0.000002053 0.000001574 -0.000000249 23 1 -0.000003570 0.000000535 0.000000982 24 1 -0.000001017 0.000001881 -0.000002897 25 1 0.000001906 -0.000000185 -0.000001498 26 1 0.000003081 -0.000000258 0.000018060 27 1 0.000008476 -0.000000282 -0.000016127 28 1 -0.000003265 0.000001098 -0.000000921 29 1 -0.000002899 0.000000252 -0.000001009 30 1 -0.000001304 -0.000002158 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933955 RMS 0.000853212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004149358 RMS 0.000488110 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-05 DEPred=-1.77D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 9.9379D-01 1.6496D-01 Trust test= 9.89D-01 RLast= 5.50D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00147 0.01662 0.01781 0.01887 Eigenvalues --- 0.02004 0.02026 0.02056 0.02074 0.02108 Eigenvalues --- 0.02139 0.02149 0.02167 0.02176 0.02286 Eigenvalues --- 0.02335 0.02356 0.02411 0.02532 0.02572 Eigenvalues --- 0.02607 0.02659 0.02702 0.02733 0.02840 Eigenvalues --- 0.02891 0.11982 0.12270 0.12704 0.13455 Eigenvalues --- 0.13937 0.14605 0.14975 0.15563 0.15669 Eigenvalues --- 0.15816 0.15924 0.15962 0.16003 0.16012 Eigenvalues --- 0.16850 0.17147 0.20024 0.20840 0.21661 Eigenvalues --- 0.21784 0.21946 0.22314 0.22534 0.23577 Eigenvalues --- 0.24447 0.25491 0.33363 0.34034 0.34587 Eigenvalues --- 0.34837 0.34987 0.35051 0.35090 0.35123 Eigenvalues --- 0.35152 0.35178 0.35194 0.35214 0.35225 Eigenvalues --- 0.35262 0.35410 0.35509 0.36697 0.38138 Eigenvalues --- 0.39325 0.41737 0.42031 0.42315 0.42481 Eigenvalues --- 0.44602 0.45393 0.45808 0.46930 0.47482 Eigenvalues --- 0.48565 0.56729 0.596121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79545061D-08 EMin= 1.23786049D-03 Quartic linear search produced a step of -0.00735. Iteration 1 RMS(Cart)= 0.00095596 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00000 0.00000 0.00001 0.00001 2.63256 R2 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66139 -0.00001 0.00000 -0.00003 -0.00003 2.66136 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66428 0.00000 0.00000 0.00000 0.00000 2.66428 R7 2.76368 0.00000 0.00000 0.00003 0.00004 2.76372 R8 2.62836 0.00000 0.00000 -0.00001 -0.00001 2.62835 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55804 -0.00002 0.00000 -0.00004 -0.00004 2.55800 R14 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.72982 0.00002 0.00001 0.00005 0.00007 2.72989 R16 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R17 2.55805 -0.00002 0.00000 -0.00003 -0.00004 2.55801 R18 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R19 2.76376 0.00000 0.00000 0.00002 0.00003 2.76379 R20 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R21 2.66424 0.00000 0.00000 -0.00001 -0.00001 2.66423 R22 2.66133 0.00000 0.00000 0.00000 0.00000 2.66132 R23 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 R25 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63263 0.00000 0.00000 0.00000 0.00000 2.63263 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09616 0.00000 0.00000 0.00001 0.00001 2.09617 A2 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A3 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09727 A4 2.11807 -0.00001 0.00000 -0.00002 -0.00002 2.11805 A5 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A6 2.07602 0.00000 0.00000 0.00002 0.00002 2.07604 A7 2.05432 0.00001 0.00000 0.00002 0.00002 2.05434 A8 2.07362 0.00000 0.00000 -0.00001 -0.00001 2.07361 A9 2.15524 -0.00001 0.00000 -0.00001 -0.00001 2.15523 A10 2.11104 0.00000 0.00000 0.00001 0.00001 2.11104 A11 2.09234 0.00000 0.00000 -0.00002 -0.00002 2.09232 A12 2.07980 0.00000 0.00000 0.00001 0.00001 2.07981 A13 2.10307 0.00000 0.00000 -0.00002 -0.00002 2.10305 A14 2.08649 0.00000 0.00000 0.00002 0.00002 2.08651 A15 2.09362 0.00000 0.00000 0.00001 0.00001 2.09362 A16 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A17 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A18 2.09891 0.00000 0.00000 -0.00001 -0.00001 2.09891 A19 2.22912 -0.00001 0.00000 -0.00001 -0.00001 2.22911 A20 2.00398 0.00000 0.00000 -0.00002 -0.00002 2.00396 A21 2.05008 0.00001 0.00000 0.00003 0.00003 2.05011 A22 2.15919 0.00004 0.00000 -0.00003 -0.00002 2.15917 A23 2.09295 0.00015 0.00001 -0.00009 -0.00008 2.09288 A24 2.02754 -0.00003 0.00000 0.00012 0.00012 2.02766 A25 2.15959 0.00004 0.00001 -0.00005 -0.00004 2.15955 A26 2.02726 -0.00003 -0.00001 0.00015 0.00015 2.02741 A27 2.09280 0.00015 0.00001 -0.00011 -0.00010 2.09270 A28 2.22878 -0.00001 0.00000 -0.00002 -0.00003 2.22876 A29 2.05017 0.00000 0.00000 0.00001 0.00002 2.05018 A30 2.00423 0.00001 0.00000 0.00001 0.00001 2.00424 A31 2.15494 -0.00001 0.00000 -0.00001 -0.00001 2.15493 A32 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A33 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 A34 2.11115 0.00000 0.00000 -0.00001 -0.00001 2.11114 A35 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 A36 2.07995 0.00000 0.00000 0.00001 0.00001 2.07996 A37 2.10299 0.00000 0.00000 0.00001 0.00001 2.10299 A38 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A39 2.09373 0.00000 0.00000 -0.00002 -0.00002 2.09371 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09895 0.00000 0.00000 -0.00001 -0.00001 2.09894 A42 2.10056 0.00000 0.00000 0.00001 0.00001 2.10057 A43 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A44 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A45 2.08968 0.00000 0.00000 0.00000 0.00001 2.08969 A46 2.11796 0.00000 0.00000 0.00001 0.00000 2.11796 A47 2.07618 0.00000 0.00000 -0.00001 -0.00001 2.07617 A48 2.08905 0.00000 0.00000 0.00001 0.00001 2.08905 D1 -0.00116 0.00000 0.00000 0.00009 0.00009 -0.00107 D2 3.14118 0.00000 0.00000 0.00003 0.00003 3.14121 D3 3.14129 0.00000 0.00000 0.00006 0.00005 3.14134 D4 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D5 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D6 -3.14077 0.00000 0.00000 -0.00006 -0.00005 -3.14083 D7 3.14061 0.00000 0.00000 0.00003 0.00002 3.14064 D8 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D9 0.00182 0.00000 0.00001 -0.00012 -0.00012 0.00170 D10 -3.13916 0.00000 0.00000 -0.00004 -0.00003 -3.13919 D11 -3.14053 0.00000 0.00000 -0.00006 -0.00006 -3.14058 D12 0.00169 0.00000 0.00000 0.00003 0.00003 0.00172 D13 -0.00124 0.00000 0.00000 0.00008 0.00007 -0.00116 D14 3.13696 0.00000 -0.00001 0.00020 0.00018 3.13714 D15 3.13971 0.00000 0.00000 -0.00002 -0.00002 3.13969 D16 -0.00529 0.00000 -0.00001 0.00010 0.00009 -0.00520 D17 3.11182 0.00000 -0.00008 0.00130 0.00121 3.11303 D18 -0.03330 0.00000 -0.00009 0.00118 0.00109 -0.03220 D19 -0.02912 0.00000 -0.00008 0.00139 0.00131 -0.02781 D20 3.10895 0.00000 -0.00009 0.00127 0.00119 3.11014 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 3.14067 0.00000 0.00000 0.00002 0.00002 3.14069 D23 -3.13821 0.00000 0.00001 -0.00012 -0.00011 -3.13831 D24 0.00245 0.00000 0.00001 -0.00010 -0.00009 0.00236 D25 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00065 D26 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D27 -3.13997 0.00000 0.00001 -0.00006 -0.00005 -3.14002 D28 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D29 -3.08568 -0.00105 -0.00005 -0.00008 -0.00013 -3.08581 D30 -0.03747 0.00105 0.00006 0.00010 0.00016 -0.03730 D31 0.05951 -0.00105 -0.00005 0.00004 -0.00001 0.05951 D32 3.10773 0.00105 0.00006 0.00022 0.00029 3.10802 D33 2.82743 0.00415 0.00000 0.00000 0.00000 2.82743 D34 -0.22356 0.00211 -0.00011 -0.00002 -0.00013 -0.22368 D35 -0.22399 0.00211 -0.00011 -0.00017 -0.00027 -0.22426 D36 3.00821 0.00007 -0.00021 -0.00019 -0.00040 3.00780 D37 -3.08623 -0.00105 -0.00005 0.00009 0.00005 -3.08618 D38 0.05856 -0.00105 -0.00005 0.00009 0.00004 0.05860 D39 -0.03847 0.00105 0.00006 0.00013 0.00019 -0.03828 D40 3.10632 0.00105 0.00006 0.00012 0.00018 3.10651 D41 -0.03611 0.00000 -0.00010 0.00062 0.00052 -0.03559 D42 3.10489 0.00000 -0.00010 0.00056 0.00046 3.10534 D43 3.10236 0.00000 -0.00010 0.00062 0.00052 3.10288 D44 -0.03984 0.00000 -0.00010 0.00056 0.00047 -0.03937 D45 3.13926 0.00000 0.00000 -0.00004 -0.00004 3.13922 D46 -0.00653 0.00000 -0.00001 0.00002 0.00001 -0.00652 D47 -0.00173 0.00000 -0.00001 0.00002 0.00002 -0.00172 D48 3.13566 0.00000 -0.00002 0.00008 0.00007 3.13572 D49 -3.13874 0.00000 0.00001 0.00003 0.00003 -3.13871 D50 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D51 0.00229 0.00000 0.00001 -0.00003 -0.00002 0.00226 D52 -3.14057 0.00000 0.00000 -0.00005 -0.00005 -3.14062 D53 0.00014 0.00000 0.00000 0.00001 0.00001 0.00016 D54 3.14032 0.00000 0.00000 0.00004 0.00003 3.14036 D55 -3.13728 0.00000 0.00001 -0.00005 -0.00004 -3.13731 D56 0.00290 0.00000 0.00001 -0.00002 -0.00002 0.00289 D57 0.00096 0.00000 0.00000 -0.00004 -0.00004 0.00092 D58 3.14122 0.00000 0.00000 0.00005 0.00005 3.14126 D59 -3.13922 0.00000 0.00001 -0.00006 -0.00006 -3.13927 D60 0.00104 0.00000 0.00000 0.00002 0.00003 0.00107 D61 -0.00041 0.00000 0.00000 0.00003 0.00003 -0.00039 D62 3.14045 0.00000 0.00000 0.00007 0.00007 3.14053 D63 -3.14067 0.00000 0.00000 -0.00006 -0.00006 -3.14073 D64 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D65 -0.00124 0.00000 0.00000 0.00001 0.00000 -0.00124 D66 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D67 3.14107 0.00000 0.00000 -0.00004 -0.00004 3.14103 D68 0.00075 0.00000 0.00000 -0.00002 -0.00002 0.00074 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-2.033882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119779 1.214558 -0.288482 2 6 0 1.144117 1.439044 1.086188 3 6 0 1.329649 0.382020 1.998148 4 6 0 1.492758 -0.916059 1.472659 5 6 0 1.469129 -1.140434 0.100218 6 6 0 1.282229 -0.077690 -0.789602 7 1 0 1.264646 -0.257336 -1.861040 8 1 0 1.598068 -2.150513 -0.280116 9 1 0 1.642420 -1.756677 2.143887 10 6 0 1.342797 0.680508 3.429800 11 6 0 1.475617 -0.191709 4.456407 12 6 0 1.410340 0.191612 5.847686 13 6 0 1.191263 -0.681638 6.858520 14 6 0 1.045458 -0.382781 8.282749 15 6 0 1.159095 0.915583 8.820345 16 6 0 1.007896 1.140936 10.184493 17 6 0 0.739063 0.078761 11.053763 18 6 0 0.624311 -1.213852 10.540535 19 6 0 0.776437 -1.439312 9.174214 20 1 0 0.685573 -2.449576 8.781397 21 1 0 0.416602 -2.048719 11.204758 22 1 0 0.621954 0.259055 12.118815 23 1 0 1.101322 2.151241 10.574482 24 1 0 1.371458 1.755496 8.165354 25 1 0 1.113781 -1.738914 6.602030 26 1 0 1.461722 1.260267 6.054535 27 1 0 1.554856 -1.259738 4.255262 28 1 0 1.234580 1.737002 3.678192 29 1 0 1.017179 2.449033 1.469606 30 1 0 0.974581 2.049831 -0.968603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393091 0.000000 3 C 2.442507 1.408330 0.000000 4 C 2.789311 2.411933 1.409877 0.000000 5 C 2.412285 2.780553 2.437101 1.390862 0.000000 6 C 1.395498 2.416225 2.825798 2.421778 1.398620 7 H 2.158795 3.402702 3.912331 3.405804 2.160604 8 H 3.398902 3.867529 3.417055 2.146437 1.086986 9 H 3.875282 3.402891 2.166354 1.086087 2.141581 10 C 3.763053 2.471309 1.462496 2.530200 3.797092 11 C 4.961671 3.758674 2.528539 3.070461 4.458308 12 C 6.227631 4.929383 3.855088 4.513821 5.900101 13 C 7.394613 6.149742 4.977321 5.399384 6.779553 14 C 8.719117 7.424235 6.337340 6.845566 8.228447 15 C 9.113816 7.751865 6.845154 7.579890 8.964594 16 C 10.473831 9.104207 8.227741 8.964506 10.349395 17 C 11.405327 10.068117 9.079918 9.662053 11.045342 18 C 11.109018 9.833246 8.718755 9.114234 10.474700 19 C 9.833795 8.592804 7.424231 7.752474 9.105303 20 H 9.791686 8.634111 7.378702 7.511383 8.814232 21 H 11.968208 10.727499 9.565763 9.856713 11.191229 22 H 12.453988 11.107830 10.146124 10.746154 12.129425 23 H 10.903288 9.515081 8.759895 9.612738 10.985473 24 H 8.474862 7.089881 6.318434 7.207224 8.569852 25 H 7.496811 6.365913 5.073528 5.208758 6.538960 26 H 6.352391 4.981697 4.152473 5.072567 6.420070 27 H 5.192017 4.182722 2.800116 2.804434 4.157641 28 H 4.002578 2.610641 2.160454 3.459735 4.597451 29 H 2.150658 1.087750 2.156278 3.398533 3.868301 30 H 1.086889 2.150342 3.421882 3.876180 3.400698 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 2.157760 2.488897 0.000000 9 H 3.399131 4.293038 2.456190 0.000000 10 C 4.287410 5.373885 4.673684 2.771861 0.000000 11 C 5.250811 6.321310 5.127043 2.797266 1.353635 12 C 6.643984 7.723162 6.562831 4.191397 2.467742 13 C 7.672470 8.730185 7.299535 4.856646 3.692495 14 C 9.080566 10.146932 8.760874 6.318985 4.976957 15 C 9.661927 10.746109 9.613118 7.207611 5.398794 16 C 11.044957 12.129136 10.985900 8.570305 6.778645 17 C 11.856846 12.929862 11.582935 9.141705 7.671467 18 C 11.405951 12.454879 10.904680 8.475547 7.393739 19 C 10.069134 11.109106 9.516577 7.090567 6.149202 20 H 9.878556 10.881301 9.112251 6.741825 6.234498 21 H 12.186014 13.215268 11.545933 9.148077 8.291954 22 H 12.929678 14.004144 12.668556 10.227595 8.729044 23 H 11.582023 12.667680 11.686494 9.308036 7.298482 24 H 9.141103 10.226997 9.307751 6.976162 4.856119 25 H 7.577879 8.593101 6.911431 4.489411 3.996135 26 H 6.975998 8.062151 7.195819 4.942445 2.690631 27 H 5.188663 6.204690 4.622230 2.170834 2.119177 28 H 4.822506 5.887392 5.559955 3.837475 1.090683 29 H 3.399794 4.298706 4.955278 4.305064 2.660088 30 H 2.157088 2.490702 4.301818 4.962167 4.621317 11 12 13 14 15 11 C 0.000000 12 C 1.444594 0.000000 13 C 2.468001 1.353642 0.000000 14 C 3.855182 2.528359 1.462533 0.000000 15 C 4.513339 3.069847 2.530002 1.409849 0.000000 16 C 5.899633 4.457698 3.797038 2.437162 1.390879 17 C 6.643852 5.250389 4.287512 2.825849 2.421746 18 C 6.227849 4.961452 3.763233 2.442467 2.789183 19 C 4.929814 3.758661 2.471556 1.408311 2.411884 20 H 4.942435 4.013455 2.660599 2.156341 3.398534 21 H 7.078859 5.891080 4.621558 3.421834 3.876056 22 H 7.722980 6.320851 5.373986 3.912380 3.405797 23 H 6.562038 5.126230 4.673507 3.417079 2.146435 24 H 4.190315 2.796217 2.771265 2.166169 1.086078 25 H 2.669918 2.093780 1.090699 2.160690 3.459672 26 H 2.159268 1.089701 2.119088 2.799610 2.803586 27 H 1.089689 2.159424 2.691347 4.153214 5.072339 28 H 2.093716 2.669424 3.995770 5.072592 5.207894 29 H 4.013062 4.941468 6.234725 7.378271 7.510324 30 H 5.891203 7.078464 8.292871 9.566093 9.856168 16 17 18 19 20 16 C 0.000000 17 C 1.398612 0.000000 18 C 2.412245 1.395500 0.000000 19 C 2.780632 2.416330 1.393129 0.000000 20 H 3.868377 3.399852 2.150659 1.087747 0.000000 21 H 3.400657 2.157071 1.086894 2.150342 2.470974 22 H 2.160617 1.086534 2.158802 3.402792 4.298730 23 H 1.086985 2.157803 3.398903 3.867605 4.955352 24 H 2.141678 3.399157 3.875144 3.402741 4.304948 25 H 4.597694 4.823099 4.003386 2.611454 2.331962 26 H 4.156531 5.187531 5.191023 4.182074 4.669167 27 H 6.420138 6.976870 6.353950 4.983399 4.759965 28 H 6.537479 7.575905 7.494779 6.364363 6.623560 29 H 8.812517 9.876821 9.790445 8.633549 8.807305 30 H 11.190118 12.185149 11.968065 10.728006 10.742006 21 22 23 24 25 21 H 0.000000 22 H 2.490680 0.000000 23 H 4.301831 2.489001 0.000000 24 H 4.962034 4.293128 2.456315 0.000000 25 H 4.665528 5.888013 5.560021 3.836833 0.000000 26 H 6.210191 6.203477 4.621000 2.170013 3.068534 27 H 7.086156 8.063033 7.195346 4.941061 2.435462 28 H 8.464630 8.590911 6.910004 4.489287 4.543722 29 H 10.740747 10.879239 9.110133 6.740886 6.624953 30 H 12.856912 13.214073 11.544226 9.147311 8.466903 26 27 28 29 30 26 H 0.000000 27 H 3.097818 0.000000 28 H 2.434311 3.068556 0.000000 29 H 4.757347 4.669471 2.330687 0.000000 30 H 7.084150 6.211178 4.664565 2.471040 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225848 0.1446115 0.1373510 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.3005225361 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000058 0.000039 0.000012 Rot= 1.000000 -0.000001 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116036057 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001525 -0.000000705 -0.000000050 2 6 -0.000000614 -0.000001440 -0.000001328 3 6 -0.000000708 0.000000491 0.000000568 4 6 0.000001283 -0.000001752 0.000001395 5 6 0.000001912 0.000000160 -0.000000133 6 6 0.000000441 -0.000001789 -0.000000758 7 1 0.000000892 -0.000001126 -0.000000005 8 1 0.000002647 -0.000000714 0.000000572 9 1 0.000001654 0.000000374 0.000002317 10 6 0.003916456 0.000613320 0.000013609 11 6 -0.003918376 -0.001233186 0.000156047 12 6 -0.003904877 0.001202106 -0.000514469 13 6 0.003908254 -0.000581377 0.000345079 14 6 0.000001078 -0.000000295 -0.000000008 15 6 -0.000000720 0.000001522 -0.000000999 16 6 -0.000001460 0.000000531 -0.000000561 17 6 -0.000001421 0.000001364 0.000000218 18 6 0.000000819 0.000000218 -0.000000155 19 6 0.000000663 0.000000322 0.000000704 20 1 0.000002609 0.000000461 0.000000435 21 1 0.000002101 0.000000648 0.000000803 22 1 -0.000000727 0.000000450 0.000000007 23 1 -0.000002610 0.000001211 -0.000000530 24 1 -0.000002467 0.000001019 -0.000000509 25 1 0.000001226 0.000000256 -0.000000001 26 1 -0.000001748 0.000000583 -0.000001491 27 1 0.000000943 -0.000000259 0.000000477 28 1 -0.000001387 -0.000000016 0.000000330 29 1 -0.000002651 -0.000000866 -0.000000818 30 1 -0.000001686 -0.000001514 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918376 RMS 0.000851816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004147806 RMS 0.000487890 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.01D-08 DEPred=-2.03D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 2.72D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00121 0.00151 0.01668 0.01776 0.01886 Eigenvalues --- 0.02004 0.02030 0.02055 0.02073 0.02108 Eigenvalues --- 0.02141 0.02147 0.02171 0.02176 0.02283 Eigenvalues --- 0.02330 0.02361 0.02413 0.02540 0.02570 Eigenvalues --- 0.02606 0.02660 0.02716 0.02733 0.02849 Eigenvalues --- 0.02896 0.12029 0.12234 0.12716 0.13456 Eigenvalues --- 0.13832 0.14602 0.14952 0.15578 0.15680 Eigenvalues --- 0.15806 0.15921 0.15971 0.15999 0.16010 Eigenvalues --- 0.17059 0.17385 0.19644 0.20827 0.21681 Eigenvalues --- 0.21777 0.21949 0.22308 0.22464 0.23529 Eigenvalues --- 0.24172 0.25589 0.33461 0.34000 0.34621 Eigenvalues --- 0.34837 0.34986 0.35054 0.35091 0.35128 Eigenvalues --- 0.35152 0.35178 0.35188 0.35215 0.35221 Eigenvalues --- 0.35254 0.35413 0.35521 0.37026 0.38149 Eigenvalues --- 0.39112 0.41730 0.41983 0.42295 0.42483 Eigenvalues --- 0.44643 0.45412 0.45813 0.46939 0.47478 Eigenvalues --- 0.48614 0.56729 0.595021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.10628774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01276 -0.01276 Iteration 1 RMS(Cart)= 0.00027020 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00000 0.00000 0.00000 0.00000 2.63256 R2 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66136 0.00000 0.00000 0.00000 0.00000 2.66136 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66428 0.00000 0.00000 0.00000 0.00000 2.66428 R7 2.76372 0.00000 0.00000 0.00000 0.00000 2.76372 R8 2.62835 0.00000 0.00000 0.00000 0.00000 2.62835 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R14 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.72989 0.00000 0.00000 0.00000 0.00000 2.72988 R16 2.05921 0.00000 0.00000 0.00000 0.00000 2.05922 R17 2.55801 0.00000 0.00000 0.00000 0.00000 2.55801 R18 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R19 2.76379 0.00000 0.00000 0.00000 0.00000 2.76379 R20 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R21 2.66423 0.00000 0.00000 0.00000 0.00000 2.66423 R22 2.66132 0.00000 0.00000 0.00000 0.00000 2.66132 R23 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R24 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R25 2.64299 0.00000 0.00000 0.00000 0.00000 2.64300 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63263 0.00000 0.00000 0.00000 0.00000 2.63263 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A2 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A3 2.09727 0.00000 0.00000 0.00000 0.00000 2.09726 A4 2.11805 0.00000 0.00000 0.00000 0.00000 2.11804 A5 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A6 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A7 2.05434 0.00000 0.00000 0.00000 0.00000 2.05435 A8 2.07361 0.00000 0.00000 0.00002 0.00002 2.07363 A9 2.15523 -0.00001 0.00000 -0.00002 -0.00002 2.15521 A10 2.11104 0.00000 0.00000 0.00000 0.00000 2.11104 A11 2.09232 0.00000 0.00000 -0.00001 -0.00001 2.09231 A12 2.07981 0.00000 0.00000 0.00001 0.00001 2.07983 A13 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A16 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A17 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A18 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A19 2.22911 -0.00001 0.00000 -0.00002 -0.00002 2.22909 A20 2.00396 0.00000 0.00000 0.00002 0.00002 2.00397 A21 2.05011 0.00000 0.00000 0.00001 0.00001 2.05012 A22 2.15917 0.00005 0.00000 0.00002 0.00002 2.15919 A23 2.09288 0.00016 0.00000 -0.00001 -0.00001 2.09287 A24 2.02766 -0.00005 0.00000 -0.00001 -0.00001 2.02765 A25 2.15955 0.00005 0.00000 0.00000 0.00000 2.15955 A26 2.02741 -0.00005 0.00000 -0.00001 0.00000 2.02740 A27 2.09270 0.00016 0.00000 0.00001 0.00001 2.09271 A28 2.22876 0.00000 0.00000 0.00001 0.00001 2.22877 A29 2.05018 0.00000 0.00000 -0.00001 -0.00001 2.05017 A30 2.00424 0.00000 0.00000 0.00000 0.00000 2.00424 A31 2.15493 0.00000 0.00000 0.00000 0.00000 2.15493 A32 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A33 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A34 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A35 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A36 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A37 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A38 2.08648 0.00000 0.00000 0.00000 0.00000 2.08648 A39 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A42 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A43 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A44 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A47 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 A48 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 D1 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00108 D2 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D3 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D4 0.00044 0.00000 0.00000 0.00001 0.00001 0.00045 D5 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D6 -3.14083 0.00000 0.00000 0.00001 0.00000 -3.14082 D7 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D8 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 0.00170 0.00000 0.00000 -0.00001 -0.00001 0.00169 D10 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D11 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14060 D12 0.00172 0.00000 0.00000 0.00000 0.00000 0.00171 D13 -0.00116 0.00000 0.00000 0.00002 0.00002 -0.00115 D14 3.13714 0.00000 0.00000 0.00003 0.00003 3.13717 D15 3.13969 0.00000 0.00000 0.00001 0.00001 3.13969 D16 -0.00520 0.00000 0.00000 0.00002 0.00002 -0.00518 D17 3.11303 0.00000 0.00002 0.00009 0.00011 3.11314 D18 -0.03220 0.00000 0.00001 0.00009 0.00010 -0.03210 D19 -0.02781 0.00000 0.00002 0.00010 0.00012 -0.02769 D20 3.11014 0.00000 0.00002 0.00010 0.00011 3.11025 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D23 -3.13831 0.00000 0.00000 -0.00002 -0.00002 -3.13834 D24 0.00236 0.00000 0.00000 -0.00001 -0.00001 0.00235 D25 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D26 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D27 -3.14002 0.00000 0.00000 -0.00001 -0.00001 -3.14003 D28 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 D29 -3.08581 -0.00105 0.00000 0.00005 0.00005 -3.08577 D30 -0.03730 0.00105 0.00000 0.00001 0.00001 -0.03729 D31 0.05951 -0.00105 0.00000 0.00005 0.00005 0.05956 D32 3.10802 0.00105 0.00000 0.00002 0.00002 3.10803 D33 2.82743 0.00415 0.00000 0.00000 0.00000 2.82743 D34 -0.22368 0.00211 0.00000 0.00000 0.00000 -0.22369 D35 -0.22426 0.00211 0.00000 0.00004 0.00003 -0.22423 D36 3.00780 0.00007 -0.00001 0.00003 0.00003 3.00783 D37 -3.08618 -0.00105 0.00000 0.00001 0.00001 -3.08617 D38 0.05860 -0.00105 0.00000 0.00003 0.00003 0.05864 D39 -0.03828 0.00105 0.00000 0.00002 0.00002 -0.03826 D40 3.10651 0.00105 0.00000 0.00004 0.00004 3.10654 D41 -0.03559 0.00000 0.00001 0.00032 0.00032 -0.03527 D42 3.10534 0.00000 0.00001 0.00030 0.00030 3.10564 D43 3.10288 0.00000 0.00001 0.00030 0.00030 3.10318 D44 -0.03937 0.00000 0.00001 0.00028 0.00028 -0.03909 D45 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D46 -0.00652 0.00000 0.00000 0.00003 0.00003 -0.00649 D47 -0.00172 0.00000 0.00000 0.00002 0.00002 -0.00170 D48 3.13572 0.00000 0.00000 0.00005 0.00006 3.13578 D49 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D50 0.00159 0.00000 0.00000 0.00001 0.00001 0.00161 D51 0.00226 0.00000 0.00000 -0.00002 -0.00002 0.00224 D52 -3.14062 0.00000 0.00000 0.00000 -0.00001 -3.14062 D53 0.00016 0.00000 0.00000 -0.00001 0.00000 0.00015 D54 3.14036 0.00000 0.00000 0.00001 0.00001 3.14037 D55 -3.13731 0.00000 0.00000 -0.00004 -0.00004 -3.13735 D56 0.00289 0.00000 0.00000 -0.00003 -0.00003 0.00286 D57 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D58 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D59 -3.13927 0.00000 0.00000 -0.00001 -0.00001 -3.13929 D60 0.00107 0.00000 0.00000 -0.00001 -0.00001 0.00106 D61 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D62 3.14053 0.00000 0.00000 0.00000 0.00000 3.14052 D63 -3.14073 0.00000 0.00000 -0.00001 -0.00001 -3.14073 D64 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D65 -0.00124 0.00000 0.00000 0.00002 0.00002 -0.00122 D66 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D67 3.14103 0.00000 0.00000 0.00002 0.00002 3.14104 D68 0.00074 0.00000 0.00000 0.00000 0.00000 0.00073 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.175832D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4625 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4446 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3536 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4625 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1016 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7338 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1645 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3551 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6968 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9481 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.809 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4858 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9538 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8814 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1646 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4959 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5482 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9559 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3883 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3532 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2585 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7188 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8183 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4626 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7111 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.913 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 116.1764 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7331 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1619 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.903 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.6984 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4667 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8346 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4683 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8271 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7045 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9596 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8671 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1728 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4925 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5468 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9606 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3855 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2606 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3539 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1074 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1623 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7303 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3503 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9557 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0615 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9782 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9858 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0254 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0074 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9562 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9451 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0037 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0972 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.8623 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9421 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0984 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0667 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.7448 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8908 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.2977 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 178.3635 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -1.8452 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -1.5935 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 178.1978 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9483 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.8121 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.1355 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0374 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9863 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.91 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0389 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -176.8041 -DE/DX = -0.001 ! ! D30 D(3,10,11,27) -2.1374 -DE/DX = 0.0011 ! ! D31 D(28,10,11,12) 3.4094 -DE/DX = -0.001 ! ! D32 D(28,10,11,27) 178.0761 -DE/DX = 0.0011 ! ! D33 D(10,11,12,13) 162.0 -DE/DX = 0.0041 ! ! D34 D(10,11,12,26) -12.8161 -DE/DX = 0.0021 ! ! D35 D(27,11,12,13) -12.8494 -DE/DX = 0.0021 ! ! D36 D(27,11,12,26) 172.3345 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -176.8253 -DE/DX = -0.0011 ! ! D38 D(11,12,13,25) 3.3577 -DE/DX = -0.0011 ! ! D39 D(26,12,13,14) -2.1932 -DE/DX = 0.0011 ! ! D40 D(26,12,13,25) 177.9897 -DE/DX = 0.0011 ! ! D41 D(12,13,14,15) -2.0392 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 177.923 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 177.7819 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -2.2558 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.8641 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.3737 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0985 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.6637 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.8347 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0914 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.1297 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.9442 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0091 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9293 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.7547 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.1654 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0528 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9811 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.867 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0613 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0222 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9389 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9504 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0106 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0711 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9966 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9677 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01826828 RMS(Int)= 0.00369595 Iteration 2 RMS(Cart)= 0.00017668 RMS(Int)= 0.00369540 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00369540 Iteration 1 RMS(Cart)= 0.00927563 RMS(Int)= 0.00187967 Iteration 2 RMS(Cart)= 0.00471499 RMS(Int)= 0.00210153 Iteration 3 RMS(Cart)= 0.00239804 RMS(Int)= 0.00235446 Iteration 4 RMS(Cart)= 0.00121998 RMS(Int)= 0.00250846 Iteration 5 RMS(Cart)= 0.00062074 RMS(Int)= 0.00259208 Iteration 6 RMS(Cart)= 0.00031586 RMS(Int)= 0.00263584 Iteration 7 RMS(Cart)= 0.00016073 RMS(Int)= 0.00265841 Iteration 8 RMS(Cart)= 0.00008179 RMS(Int)= 0.00266997 Iteration 9 RMS(Cart)= 0.00004162 RMS(Int)= 0.00267587 Iteration 10 RMS(Cart)= 0.00002118 RMS(Int)= 0.00267887 Iteration 11 RMS(Cart)= 0.00001078 RMS(Int)= 0.00268041 Iteration 12 RMS(Cart)= 0.00000549 RMS(Int)= 0.00268119 Iteration 13 RMS(Cart)= 0.00000279 RMS(Int)= 0.00268158 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00268179 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169005 1.219403 -0.296528 2 6 0 1.171721 1.443402 1.078449 3 6 0 1.320609 0.383117 1.993399 4 6 0 1.469554 -0.917769 1.470637 5 6 0 1.467515 -1.141669 0.097901 6 6 0 1.316957 -0.075639 -0.794938 7 1 0 1.316143 -0.254927 -1.866591 8 1 0 1.584897 -2.153969 -0.280279 9 1 0 1.591057 -1.761014 2.144303 10 6 0 1.312438 0.681285 3.425169 11 6 0 1.410013 -0.193283 4.453781 12 6 0 1.344786 0.192784 5.844300 13 6 0 1.160525 -0.682533 6.860330 14 6 0 1.035986 -0.383884 8.286632 15 6 0 1.135717 0.917322 8.820117 16 6 0 1.006007 1.142269 10.186557 17 6 0 0.773165 0.076849 11.062282 18 6 0 0.672662 -1.218583 10.553174 19 6 0 0.803254 -1.443624 9.184543 20 1 0 0.723684 -2.456098 8.794966 21 1 0 0.492887 -2.055969 11.222407 22 1 0 0.672752 0.256841 12.129100 23 1 0 1.088073 2.154828 10.573256 24 1 0 1.320187 1.759861 8.160017 25 1 0 1.097467 -1.741501 6.606848 26 1 0 1.395843 1.261984 6.048396 27 1 0 1.488509 -1.261874 4.255344 28 1 0 1.218992 1.739592 3.671871 29 1 0 1.056267 2.455574 1.459749 30 1 0 1.052006 2.057225 -0.978995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393106 0.000000 3 C 2.442565 1.408370 0.000000 4 C 2.789391 2.411979 1.409883 0.000000 5 C 2.412331 2.780568 2.437102 1.390877 0.000000 6 C 1.395505 2.416228 2.825826 2.421838 1.398660 7 H 2.158795 3.402710 3.912371 3.405875 2.160660 8 H 3.398951 3.867549 3.417056 2.146439 1.086992 9 H 3.875392 3.402965 2.166383 1.086118 2.141637 10 C 3.763134 2.471380 1.462510 2.530189 3.797094 11 C 4.961773 3.758774 2.528578 3.070435 4.458298 12 C 6.228532 4.930246 3.855677 4.514180 5.900587 13 C 7.405271 6.160347 4.984802 5.403668 6.784946 14 C 8.732632 7.437426 6.346186 6.850606 8.235033 15 C 9.121709 7.759605 6.850082 7.582470 8.968086 16 C 10.484636 9.114591 8.234265 8.968048 10.354242 17 C 11.422989 10.084802 9.090552 9.668189 11.053712 18 C 11.131314 9.854219 8.732412 9.122390 10.485725 19 C 9.854754 8.612749 7.437552 7.760465 9.115891 20 H 9.816459 8.657451 7.394509 7.521208 8.827227 21 H 11.994626 10.752037 9.581693 9.866428 11.204485 22 H 12.472731 11.125366 10.157169 10.752555 12.138254 23 H 10.910260 9.521790 8.763959 9.614783 10.988354 24 H 8.475147 7.090190 6.318433 7.206929 8.569615 25 H 7.511902 6.380620 5.084064 5.215137 6.546993 26 H 6.349120 4.978304 4.149827 5.070762 6.418027 27 H 5.194069 4.184678 2.801889 2.805951 4.159233 28 H 4.002660 2.610709 2.160467 3.459737 4.597465 29 H 2.150660 1.087755 2.156325 3.398583 3.868321 30 H 1.086920 2.150392 3.421974 3.876290 3.400775 6 7 8 9 10 6 C 0.000000 7 H 1.086547 0.000000 8 H 2.157805 2.488970 0.000000 9 H 3.399229 4.293151 2.456226 0.000000 10 C 4.287454 5.373940 4.673676 2.771836 0.000000 11 C 5.250861 6.321369 5.127006 2.797185 1.353673 12 C 6.644720 7.723930 6.563183 4.191415 2.468172 13 C 7.680880 8.738776 7.302980 4.856891 3.699109 14 C 9.091143 10.157906 8.765071 6.319241 4.984459 15 C 9.667890 10.752322 9.615186 7.207448 5.402999 16 C 11.053199 12.137821 10.988856 8.570250 6.784008 17 C 11.870663 12.944522 11.588320 9.142048 7.679951 18 C 11.423707 12.473702 10.911958 8.476249 7.404543 19 C 10.085896 11.126707 9.523571 7.091287 6.159942 20 H 9.898727 10.902520 9.121022 6.742907 6.246960 21 H 12.207267 13.237952 11.554821 9.149041 8.304284 22 H 12.944353 14.019815 12.674253 10.227962 8.737720 23 H 11.587200 12.673150 11.688105 9.307743 7.301836 24 H 9.141132 10.227036 9.307349 6.975583 4.856148 25 H 7.590106 8.605631 6.916664 4.489802 4.004895 26 H 6.973283 8.059428 7.194206 4.941515 2.688026 27 H 5.190562 6.206588 4.623527 2.171671 2.120391 28 H 4.822556 5.887453 5.559964 3.837466 1.090692 29 H 3.399795 4.298707 4.955304 4.305140 2.660189 30 H 2.157124 2.490711 4.301898 4.962309 4.621439 11 12 13 14 15 11 C 0.000000 12 C 1.444592 0.000000 13 C 2.468419 1.353680 0.000000 14 C 3.855772 2.528417 1.462545 0.000000 15 C 4.513709 3.069878 2.530003 1.409855 0.000000 16 C 5.900139 4.457745 3.797047 2.437161 1.390894 17 C 6.644610 5.250479 4.287553 2.825877 2.421807 18 C 6.228766 4.961573 3.763304 2.442527 2.789265 19 C 4.930681 3.758765 2.471612 1.408352 2.411930 20 H 4.943406 4.013574 2.660672 2.156387 3.398583 21 H 7.079903 5.891236 4.621665 3.421929 3.876170 22 H 7.723774 6.320953 5.374038 3.912419 3.405869 23 H 6.562412 5.126260 4.673509 3.417078 2.146436 24 H 4.190350 2.796226 2.771276 2.166206 1.086108 25 H 2.670274 2.093826 1.090707 2.160689 3.459677 26 H 2.158889 1.089701 2.120320 2.801443 2.805155 27 H 1.089690 2.159043 2.688710 4.150533 5.070552 28 H 2.093771 2.669810 4.004545 5.083174 5.214162 29 H 4.013204 4.942444 6.246989 7.393867 7.519810 30 H 5.891350 7.079492 8.305002 9.581811 9.865544 16 17 18 19 20 16 C 0.000000 17 C 1.398653 0.000000 18 C 2.412291 1.395506 0.000000 19 C 2.780644 2.416330 1.393144 0.000000 20 H 3.868394 3.399852 2.150661 1.087752 0.000000 21 H 3.400735 2.157106 1.086925 2.150392 2.471001 22 H 2.160674 1.086545 2.158801 3.402797 4.298730 23 H 1.086990 2.157849 3.398952 3.867623 4.955374 24 H 2.141727 3.399251 3.875257 3.402821 4.305031 25 H 4.597696 4.823117 4.003422 2.611475 2.331999 26 H 4.158207 5.189541 5.193191 4.184124 4.671143 27 H 6.418099 6.974116 6.350601 4.979920 4.755974 28 H 6.545478 7.588258 7.510100 6.379283 6.640425 29 H 8.825219 9.896824 9.815140 8.656801 8.834056 30 H 11.203071 12.206228 11.994404 10.752456 10.770709 21 22 23 24 25 21 H 0.000000 22 H 2.490689 0.000000 23 H 4.301912 2.489075 0.000000 24 H 4.962178 4.293234 2.456338 0.000000 25 H 4.665597 5.888040 5.560023 3.836858 0.000000 26 H 6.212450 6.205492 4.622365 2.170841 3.069498 27 H 7.082501 8.060272 7.193762 4.940211 2.431569 28 H 8.481987 8.603583 6.915105 4.489332 4.554873 29 H 10.769444 10.900301 9.118524 6.741459 6.641519 30 H 12.888180 13.236591 11.552719 9.147780 8.483949 26 27 28 29 30 26 H 0.000000 27 H 3.097334 0.000000 28 H 2.430484 3.069507 0.000000 29 H 4.753489 4.671360 2.330793 0.000000 30 H 7.080597 6.213313 4.664690 2.471066 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5445112 0.1443506 0.1369886 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0988289057 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003431 0.000992 -0.000159 Rot= 1.000000 -0.000052 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116500148 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013280 0.000010696 0.000012631 2 6 0.000014179 -0.000006979 -0.000012858 3 6 -0.000029448 0.000041058 0.000049882 4 6 0.000013371 -0.000019129 -0.000012072 5 6 0.000002918 0.000014417 -0.000000058 6 6 0.000000677 -0.000023414 0.000012763 7 1 -0.000002113 -0.000003864 0.000008547 8 1 0.000001367 0.000003911 -0.000000498 9 1 -0.000025759 0.000014919 -0.000008230 10 6 0.003165363 0.000383073 -0.000048788 11 6 -0.002401385 -0.000799035 0.000588952 12 6 -0.002347972 0.000780852 -0.000802288 13 6 0.003155666 -0.000357788 0.000333363 14 6 -0.000028236 -0.000035659 -0.000053412 15 6 0.000012165 0.000014272 0.000012580 16 6 -0.000002974 -0.000012144 -0.000002021 17 6 0.000001428 0.000020983 -0.000012874 18 6 0.000012647 -0.000007607 -0.000011257 19 6 0.000019882 0.000004492 0.000017373 20 1 -0.000002703 0.000005433 -0.000004165 21 1 0.000004672 0.000017619 -0.000013858 22 1 -0.000001694 0.000002928 -0.000008627 23 1 -0.000003694 -0.000004228 0.000000949 24 1 -0.000030304 -0.000015503 0.000010493 25 1 -0.000158597 0.000035318 -0.000034862 26 1 -0.000608636 -0.000011773 0.000045270 27 1 -0.000601704 0.000007760 -0.000101248 28 1 -0.000162443 -0.000037057 0.000021068 29 1 -0.000008795 -0.000005717 -0.000000036 30 1 -0.000001161 -0.000017835 0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165363 RMS 0.000620963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003111940 RMS 0.000373501 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00121 0.00151 0.01669 0.01776 0.01885 Eigenvalues --- 0.02003 0.02027 0.02055 0.02073 0.02108 Eigenvalues --- 0.02141 0.02147 0.02171 0.02176 0.02282 Eigenvalues --- 0.02330 0.02361 0.02412 0.02539 0.02571 Eigenvalues --- 0.02606 0.02660 0.02715 0.02733 0.02849 Eigenvalues --- 0.02894 0.12031 0.12237 0.12719 0.13457 Eigenvalues --- 0.13833 0.14603 0.14957 0.15579 0.15680 Eigenvalues --- 0.15806 0.15920 0.15971 0.15999 0.16010 Eigenvalues --- 0.17059 0.17380 0.19644 0.20827 0.21681 Eigenvalues --- 0.21777 0.21949 0.22308 0.22464 0.23529 Eigenvalues --- 0.24172 0.25589 0.33461 0.34001 0.34622 Eigenvalues --- 0.34837 0.34986 0.35054 0.35091 0.35128 Eigenvalues --- 0.35152 0.35178 0.35189 0.35215 0.35221 Eigenvalues --- 0.35254 0.35413 0.35521 0.37028 0.38150 Eigenvalues --- 0.39112 0.41730 0.41983 0.42295 0.42483 Eigenvalues --- 0.44643 0.45412 0.45813 0.46939 0.47478 Eigenvalues --- 0.48614 0.56729 0.595021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.21435367D-05 EMin= 1.21038130D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01895831 RMS(Int)= 0.00009544 Iteration 2 RMS(Cart)= 0.00016365 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000560 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 -0.00002 0.00000 -0.00006 -0.00006 2.63253 R2 2.63712 0.00000 0.00000 -0.00001 -0.00001 2.63712 R3 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R4 2.66143 -0.00002 0.00000 0.00002 0.00002 2.66145 R5 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 R6 2.66429 0.00000 0.00000 0.00007 0.00007 2.66437 R7 2.76374 -0.00007 0.00000 -0.00037 -0.00037 2.76337 R8 2.62838 -0.00002 0.00000 -0.00009 -0.00009 2.62829 R9 2.05247 -0.00002 0.00000 -0.00007 -0.00007 2.05239 R10 2.64308 -0.00003 0.00000 -0.00006 -0.00006 2.64303 R11 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R12 2.05328 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R13 2.55807 -0.00001 0.00000 0.00036 0.00036 2.55843 R14 2.06111 -0.00002 0.00000 -0.00004 -0.00004 2.06107 R15 2.72988 -0.00039 0.00000 -0.00163 -0.00163 2.72826 R16 2.05922 -0.00003 0.00000 -0.00009 -0.00009 2.05913 R17 2.55808 -0.00001 0.00000 0.00036 0.00036 2.55844 R18 2.05924 -0.00003 0.00000 -0.00008 -0.00008 2.05916 R19 2.76381 -0.00007 0.00000 -0.00039 -0.00039 2.76342 R20 2.06114 -0.00002 0.00000 -0.00003 -0.00003 2.06111 R21 2.66424 0.00000 0.00000 0.00007 0.00007 2.66431 R22 2.66140 -0.00002 0.00000 0.00002 0.00002 2.66142 R23 2.62841 -0.00002 0.00000 -0.00008 -0.00008 2.62833 R24 2.05245 -0.00002 0.00000 -0.00008 -0.00008 2.05237 R25 2.64307 -0.00003 0.00000 -0.00005 -0.00005 2.64302 R26 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05410 R27 2.63712 0.00000 0.00000 0.00000 0.00000 2.63713 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R29 2.63266 -0.00002 0.00000 -0.00008 -0.00008 2.63258 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 A1 2.09615 0.00001 0.00000 0.00006 0.00006 2.09621 A2 2.08977 0.00000 0.00000 -0.00005 -0.00005 2.08972 A3 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09726 A4 2.11806 -0.00001 0.00000 -0.00002 -0.00002 2.11804 A5 2.08908 0.00001 0.00000 0.00003 0.00003 2.08911 A6 2.07605 0.00000 0.00000 -0.00002 -0.00002 2.07603 A7 2.05435 0.00000 0.00000 -0.00009 -0.00009 2.05426 A8 2.07364 0.00002 0.00000 0.00001 0.00001 2.07365 A9 2.15519 -0.00002 0.00000 0.00008 0.00008 2.15527 A10 2.11102 0.00001 0.00000 0.00010 0.00010 2.11112 A11 2.09232 -0.00001 0.00000 0.00003 0.00003 2.09235 A12 2.07984 0.00000 0.00000 -0.00013 -0.00013 2.07972 A13 2.10307 -0.00001 0.00000 -0.00004 -0.00004 2.10303 A14 2.08649 0.00001 0.00000 0.00003 0.00003 2.08652 A15 2.09363 0.00000 0.00000 0.00001 0.00001 2.09364 A16 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08371 A17 2.10053 0.00000 0.00000 0.00002 0.00002 2.10055 A18 2.09893 0.00000 0.00000 0.00000 0.00000 2.09892 A19 2.22910 0.00001 0.00000 0.00030 0.00030 2.22940 A20 2.00395 0.00002 0.00000 0.00000 0.00000 2.00395 A21 2.05013 -0.00003 0.00000 -0.00029 -0.00029 2.04984 A22 2.15977 -0.00006 0.00000 -0.00032 -0.00035 2.15942 A23 2.09483 0.00001 0.00000 -0.00095 -0.00098 2.09385 A24 2.02708 0.00012 0.00000 0.00058 0.00055 2.02763 A25 2.16013 -0.00008 0.00000 -0.00059 -0.00062 2.15951 A26 2.02683 0.00013 0.00000 0.00077 0.00074 2.02757 A27 2.09469 0.00002 0.00000 -0.00088 -0.00091 2.09378 A28 2.22878 0.00003 0.00000 0.00041 0.00041 2.22919 A29 2.05019 -0.00004 0.00000 -0.00037 -0.00037 2.04982 A30 2.00421 0.00001 0.00000 -0.00004 -0.00004 2.00418 A31 2.15491 -0.00001 0.00000 0.00011 0.00011 2.15502 A32 2.07394 0.00001 0.00000 -0.00003 -0.00003 2.07391 A33 2.05434 0.00000 0.00000 -0.00008 -0.00008 2.05426 A34 2.11112 0.00001 0.00000 0.00007 0.00007 2.11119 A35 2.09209 0.00000 0.00000 -0.00003 -0.00003 2.09205 A36 2.07998 0.00000 0.00000 -0.00003 -0.00003 2.07994 A37 2.10301 -0.00001 0.00000 -0.00003 -0.00003 2.10298 A38 2.08646 0.00001 0.00000 0.00004 0.00004 2.08650 A39 2.09372 0.00000 0.00000 -0.00002 -0.00002 2.09370 A40 2.08368 0.00000 0.00000 -0.00001 -0.00001 2.08367 A41 2.09896 0.00000 0.00000 -0.00002 -0.00002 2.09894 A42 2.10055 0.00000 0.00000 0.00003 0.00003 2.10057 A43 2.09624 0.00001 0.00000 0.00004 0.00004 2.09628 A44 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.08971 0.00000 0.00000 -0.00004 -0.00004 2.08967 A46 2.11798 -0.00001 0.00000 0.00001 0.00001 2.11799 A47 2.07618 0.00000 0.00000 -0.00004 -0.00004 2.07614 A48 2.08903 0.00001 0.00000 0.00003 0.00003 2.08906 D1 -0.00108 0.00000 0.00000 0.00049 0.00049 -0.00059 D2 3.14121 0.00000 0.00000 0.00006 0.00006 3.14127 D3 3.14135 0.00000 0.00000 0.00024 0.00024 3.14159 D4 0.00045 0.00000 0.00000 -0.00019 -0.00019 0.00026 D5 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D6 -3.14082 0.00000 0.00000 -0.00037 -0.00037 -3.14119 D7 3.14064 0.00000 0.00000 0.00031 0.00031 3.14095 D8 -0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00018 D9 0.00169 0.00000 0.00000 -0.00082 -0.00082 0.00087 D10 -3.13919 -0.00001 0.00000 -0.00072 -0.00072 -3.13991 D11 -3.14060 0.00000 0.00000 -0.00039 -0.00039 -3.14099 D12 0.00171 -0.00001 0.00000 -0.00030 -0.00030 0.00141 D13 -0.00115 0.00000 0.00000 0.00062 0.00062 -0.00053 D14 3.13717 0.00001 0.00000 0.00189 0.00189 3.13906 D15 3.13969 0.00001 0.00000 0.00052 0.00052 3.14021 D16 -0.00518 0.00002 0.00000 0.00179 0.00179 -0.00339 D17 3.11314 0.00000 0.00000 0.01169 0.01169 3.12483 D18 -0.03210 0.00006 0.00000 0.01191 0.01191 -0.02019 D19 -0.02769 -0.00001 0.00000 0.01179 0.01179 -0.01590 D20 3.11025 0.00006 0.00000 0.01202 0.01202 3.12227 D21 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 D22 3.14069 0.00000 0.00000 0.00033 0.00033 3.14101 D23 -3.13834 -0.00001 0.00000 -0.00135 -0.00135 -3.13969 D24 0.00235 -0.00001 0.00000 -0.00094 -0.00094 0.00141 D25 0.00065 0.00000 0.00000 -0.00026 -0.00026 0.00039 D26 3.14136 0.00000 0.00000 0.00017 0.00017 3.14152 D27 -3.14003 0.00000 0.00000 -0.00068 -0.00068 -3.14071 D28 0.00067 0.00000 0.00000 -0.00025 -0.00025 0.00042 D29 -3.10170 -0.00069 0.00000 0.00599 0.00598 -3.09572 D30 -0.02135 0.00065 0.00000 -0.00822 -0.00822 -0.02957 D31 0.04362 -0.00076 0.00000 0.00576 0.00576 0.04938 D32 3.12397 0.00058 0.00000 -0.00845 -0.00844 3.11553 D33 2.89026 0.00311 0.00000 0.00000 0.00000 2.89026 D34 -0.19172 0.00183 0.00000 0.01380 0.01381 -0.17791 D35 -0.19226 0.00183 0.00000 0.01375 0.01376 -0.17851 D36 3.00894 0.00055 0.00000 0.02756 0.02756 3.03650 D37 -3.10210 -0.00068 0.00000 0.00632 0.00632 -3.09579 D38 0.04270 -0.00076 0.00000 0.00611 0.00611 0.04881 D39 -0.02232 0.00065 0.00000 -0.00794 -0.00793 -0.03026 D40 3.12248 0.00058 0.00000 -0.00815 -0.00814 3.11434 D41 -0.03527 -0.00001 0.00000 0.01272 0.01272 -0.02255 D42 3.10564 0.00000 0.00000 0.01255 0.01255 3.11820 D43 3.10318 0.00006 0.00000 0.01292 0.01292 3.11611 D44 -0.03909 0.00007 0.00000 0.01276 0.01276 -0.02633 D45 3.13922 0.00000 0.00000 0.00051 0.00051 3.13973 D46 -0.00649 0.00002 0.00000 0.00178 0.00178 -0.00471 D47 -0.00170 0.00000 0.00000 0.00067 0.00067 -0.00103 D48 3.13578 0.00001 0.00000 0.00194 0.00194 3.13772 D49 -3.13871 -0.00001 0.00000 -0.00064 -0.00064 -3.13935 D50 0.00161 -0.00001 0.00000 -0.00039 -0.00039 0.00122 D51 0.00224 0.00000 0.00000 -0.00079 -0.00079 0.00145 D52 -3.14062 0.00000 0.00000 -0.00055 -0.00055 -3.14117 D53 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D54 3.14037 0.00000 0.00000 0.00029 0.00029 3.14065 D55 -3.13735 -0.00001 0.00000 -0.00141 -0.00141 -3.13877 D56 0.00286 -0.00001 0.00000 -0.00098 -0.00098 0.00188 D57 0.00092 0.00000 0.00000 -0.00028 -0.00028 0.00064 D58 3.14126 0.00000 0.00000 0.00023 0.00023 3.14149 D59 -3.13929 0.00000 0.00000 -0.00072 -0.00072 -3.14000 D60 0.00106 0.00000 0.00000 -0.00021 -0.00021 0.00085 D61 -0.00039 0.00000 0.00000 0.00016 0.00016 -0.00023 D62 3.14052 0.00000 0.00000 0.00040 0.00040 3.14092 D63 -3.14073 0.00000 0.00000 -0.00034 -0.00034 -3.14108 D64 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D65 -0.00122 0.00000 0.00000 0.00038 0.00038 -0.00084 D66 -3.14153 0.00000 0.00000 0.00014 0.00014 -3.14139 D67 3.14104 0.00000 0.00000 0.00015 0.00015 3.14119 D68 0.00073 0.00000 0.00000 -0.00010 -0.00010 0.00064 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.079431 0.001800 NO RMS Displacement 0.018962 0.001200 NO Predicted change in Energy=-1.615130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183495 1.221544 -0.295380 2 6 0 1.191345 1.445639 1.079531 3 6 0 1.324226 0.383192 1.994455 4 6 0 1.450669 -0.920070 1.471580 5 6 0 1.443264 -1.144085 0.098930 6 6 0 1.309494 -0.075797 -0.793836 7 1 0 1.304254 -0.255169 -1.865449 8 1 0 1.542864 -2.158282 -0.279249 9 1 0 1.557579 -1.765331 2.145132 10 6 0 1.323371 0.681654 3.425987 11 6 0 1.420669 -0.193002 4.454797 12 6 0 1.355845 0.193466 5.844329 13 6 0 1.171186 -0.682075 6.860346 14 6 0 1.039565 -0.383635 8.285847 15 6 0 1.116724 0.919763 8.817822 16 6 0 0.981831 1.144256 10.183794 17 6 0 0.765963 0.076210 11.060622 18 6 0 0.687389 -1.221330 10.553020 19 6 0 0.823031 -1.445900 9.184844 20 1 0 0.760461 -2.460010 8.796436 21 1 0 0.520599 -2.060706 11.223068 22 1 0 0.661215 0.255881 12.127064 23 1 0 1.046096 2.158564 10.569249 24 1 0 1.286410 1.764562 8.156713 25 1 0 1.113520 -1.741347 6.606924 26 1 0 1.393967 1.263260 6.047912 27 1 0 1.485169 -1.262383 4.255834 28 1 0 1.236077 1.740436 3.672821 29 1 0 1.092980 2.459608 1.460837 30 1 0 1.079419 2.061085 -0.977780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393076 0.000000 3 C 2.442536 1.408381 0.000000 4 C 2.789272 2.411956 1.409922 0.000000 5 C 2.412294 2.780596 2.437163 1.390829 0.000000 6 C 1.395502 2.416243 2.825855 2.421742 1.398630 7 H 2.158791 3.402705 3.912386 3.405773 2.160621 8 H 3.398915 3.867569 3.417107 2.146408 1.086984 9 H 3.875236 3.402934 2.166404 1.086079 2.141485 10 C 3.762926 2.471226 1.462314 2.530105 3.796973 11 C 4.961993 3.759010 2.528751 3.070686 4.458548 12 C 6.227574 4.929331 3.854676 4.513302 5.899686 13 C 7.404616 6.159984 4.983484 5.401255 6.782642 14 C 8.731252 7.436415 6.344341 6.847701 8.232063 15 C 9.118442 7.756498 6.847576 7.580487 8.965778 16 C 10.481399 9.111660 8.231751 8.965708 10.351517 17 C 11.421248 10.083575 9.088525 9.664943 11.050183 18 C 11.131106 9.854628 8.730927 9.118437 10.481665 19 C 9.854940 8.613522 7.436294 7.756602 9.112059 20 H 9.818040 8.659698 7.393820 7.516736 8.822952 21 H 11.995301 10.753405 9.580488 9.861927 11.199909 22 H 12.470862 11.124053 10.155075 10.749207 12.134559 23 H 10.905826 9.517569 8.761072 9.612973 10.986028 24 H 8.470144 7.085003 6.315302 7.205917 8.568121 25 H 7.511686 6.380832 5.082611 5.211519 6.543656 26 H 6.346920 4.975855 4.148481 5.070795 6.417798 27 H 5.193693 4.184330 2.801367 2.805431 4.158798 28 H 4.002329 2.610376 2.160276 3.459741 4.597400 29 H 2.150650 1.087751 2.156322 3.398570 3.868345 30 H 1.086890 2.150309 3.421905 3.876142 3.400706 6 7 8 9 10 6 C 0.000000 7 H 1.086534 0.000000 8 H 2.157777 2.488936 0.000000 9 H 3.399060 4.292963 2.456065 0.000000 10 C 4.287287 5.373760 4.673562 2.771854 0.000000 11 C 5.251118 6.321624 5.127226 2.797412 1.353861 12 C 6.643785 7.722993 6.562309 4.190661 2.467339 13 C 7.679402 8.737246 7.300079 4.853451 3.698344 14 C 9.088909 10.155559 8.761481 6.315520 4.983335 15 C 9.665002 10.749321 9.613150 7.206168 5.401045 16 C 11.050079 12.134521 10.986209 8.568387 6.782228 17 C 11.867886 12.941518 11.584007 9.138046 7.678862 18 C 11.421488 12.471261 10.906318 8.470285 7.404081 19 C 10.084041 11.124675 9.518125 7.085135 6.159648 20 H 9.897435 10.901047 9.114343 6.734821 6.247291 21 H 12.205253 13.235685 11.548067 9.141745 8.304184 22 H 12.941404 14.016601 12.669731 10.223880 8.736617 23 H 11.583672 12.669430 11.686396 9.307218 7.299612 24 H 9.137822 10.223667 9.306983 6.976588 4.853229 25 H 7.588393 8.603849 6.912131 4.483899 4.004165 26 H 6.972068 8.058223 7.194588 4.942754 2.686586 27 H 5.190185 6.206233 4.623088 2.171005 2.119931 28 H 4.822356 5.887234 5.559944 3.837655 1.090673 29 H 3.399810 4.298701 4.955320 4.305138 2.660077 30 H 2.157089 2.490690 4.301834 4.962124 4.621201 11 12 13 14 15 11 C 0.000000 12 C 1.443731 0.000000 13 C 2.467408 1.353870 0.000000 14 C 3.854676 2.528653 1.462341 0.000000 15 C 4.512938 3.070235 2.529933 1.409893 0.000000 16 C 5.899343 4.458121 3.796926 2.437209 1.390853 17 C 6.643647 5.250850 4.287367 2.825897 2.421729 18 C 6.227638 4.961879 3.763069 2.442505 2.789179 19 C 4.929531 3.759050 2.471423 1.408364 2.411913 20 H 4.942168 4.013770 2.660486 2.156370 3.398565 21 H 7.078696 5.891499 4.621388 3.421865 3.876051 22 H 7.722820 6.321326 5.373839 3.912426 3.405776 23 H 6.561760 5.126639 4.673418 3.417125 2.146419 24 H 4.189781 2.796477 2.771259 2.166186 1.086068 25 H 2.668964 2.093747 1.090691 2.160471 3.459709 26 H 2.158571 1.089660 2.119908 2.801110 2.804863 27 H 1.089643 2.158596 2.686787 4.148706 5.070428 28 H 2.093739 2.668877 4.004134 5.082352 5.211409 29 H 4.013416 4.941608 6.247478 7.393756 7.516442 30 H 5.891540 7.078530 8.304792 9.580868 9.861938 16 17 18 19 20 16 C 0.000000 17 C 1.398624 0.000000 18 C 2.412264 1.395508 0.000000 19 C 2.780652 2.416323 1.393102 0.000000 20 H 3.868397 3.399850 2.150640 1.087747 0.000000 21 H 3.400677 2.157082 1.086893 2.150304 2.470936 22 H 2.160625 1.086532 2.158808 3.402778 4.298720 23 H 1.086981 2.157805 3.398914 3.867622 4.955368 24 H 2.141636 3.399131 3.875134 3.402770 4.304983 25 H 4.597613 4.822835 4.002958 2.611004 2.331327 26 H 4.158069 5.189484 5.193114 4.184001 4.671023 27 H 6.417629 6.972390 6.347651 4.976670 4.751481 28 H 6.543152 7.587507 7.510675 6.380105 6.642393 29 H 8.822272 9.896635 9.817412 8.659454 8.838790 30 H 11.199591 12.204963 11.995302 10.753772 10.773919 21 22 23 24 25 21 H 0.000000 22 H 2.490694 0.000000 23 H 4.301845 2.489000 0.000000 24 H 4.962024 4.293096 2.456281 0.000000 25 H 4.665011 5.887737 5.560025 3.837074 0.000000 26 H 6.212388 6.205467 4.622236 2.170234 3.069008 27 H 7.078846 8.058553 7.194085 4.941534 2.427994 28 H 8.483326 8.602824 6.911703 4.484239 4.554865 29 H 10.773208 10.900056 9.113506 6.734631 6.643091 30 H 12.890389 13.235203 11.547489 9.141648 8.484538 26 27 28 29 30 26 H 0.000000 27 H 3.098182 0.000000 28 H 2.427691 3.069018 0.000000 29 H 4.750062 4.671085 2.330356 0.000000 30 H 7.077840 6.212953 4.664274 2.471004 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5418526 0.1444388 0.1370271 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1698032767 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001574 0.000011 0.000072 Rot= 1.000000 -0.000003 0.000001 -0.000019 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116516087 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006467 0.000003354 -0.000000506 2 6 0.000002909 -0.000007184 -0.000003866 3 6 -0.000001558 0.000001670 -0.000011108 4 6 0.000000565 -0.000008464 0.000017169 5 6 0.000002806 0.000008005 -0.000009855 6 6 0.000000932 -0.000008960 -0.000003923 7 1 0.000001497 -0.000000617 -0.000000759 8 1 0.000002577 -0.000001845 0.000001357 9 1 0.000000721 0.000004287 0.000019542 10 6 0.003190210 0.000384937 0.000055277 11 6 -0.003188146 -0.000798407 0.000054278 12 6 -0.003200410 0.000775785 -0.000348198 13 6 0.003187018 -0.000360239 0.000239967 14 6 0.000009579 -0.000001503 0.000008642 15 6 0.000005443 0.000002978 -0.000011518 16 6 -0.000002024 -0.000002985 0.000000231 17 6 -0.000008177 0.000004848 0.000001133 18 6 0.000000843 -0.000002039 0.000000780 19 6 -0.000005337 0.000003055 0.000000597 20 1 0.000004666 0.000001163 0.000001240 21 1 0.000004480 0.000002058 0.000003050 22 1 0.000000334 -0.000000887 0.000000918 23 1 -0.000002140 0.000002734 -0.000001409 24 1 -0.000004334 0.000004769 -0.000003433 25 1 -0.000001508 0.000000893 -0.000002838 26 1 0.000004118 -0.000003379 0.000011334 27 1 0.000006056 -0.000001173 -0.000017713 28 1 0.000001622 0.000000576 0.000006641 29 1 -0.000004853 -0.000000985 -0.000003683 30 1 -0.000001421 -0.000002444 -0.000003350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200410 RMS 0.000686748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003360047 RMS 0.000395457 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-05 DEPred=-1.62D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 9.9379D-01 1.5870D-01 Trust test= 9.87D-01 RLast= 5.29D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00152 0.01678 0.01783 0.01886 Eigenvalues --- 0.02003 0.02027 0.02056 0.02074 0.02108 Eigenvalues --- 0.02141 0.02147 0.02170 0.02176 0.02283 Eigenvalues --- 0.02331 0.02360 0.02414 0.02539 0.02570 Eigenvalues --- 0.02607 0.02653 0.02717 0.02734 0.02849 Eigenvalues --- 0.02895 0.12032 0.12230 0.12718 0.13457 Eigenvalues --- 0.13820 0.14603 0.14951 0.15579 0.15678 Eigenvalues --- 0.15808 0.15920 0.15971 0.16000 0.16010 Eigenvalues --- 0.17053 0.17407 0.19668 0.20828 0.21681 Eigenvalues --- 0.21779 0.21949 0.22309 0.22468 0.23533 Eigenvalues --- 0.24192 0.25588 0.33459 0.34018 0.34619 Eigenvalues --- 0.34837 0.34986 0.35054 0.35091 0.35128 Eigenvalues --- 0.35152 0.35178 0.35190 0.35214 0.35221 Eigenvalues --- 0.35255 0.35413 0.35521 0.37009 0.38151 Eigenvalues --- 0.39137 0.41730 0.41977 0.42294 0.42483 Eigenvalues --- 0.44646 0.45412 0.45812 0.46942 0.47479 Eigenvalues --- 0.48615 0.56729 0.594861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.03437417D-08 EMin= 1.21453637D-03 Quartic linear search produced a step of -0.01119. Iteration 1 RMS(Cart)= 0.00097927 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00001 0.00001 2.63254 R2 2.63712 0.00001 0.00000 0.00002 0.00002 2.63714 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66145 0.00000 0.00000 -0.00002 -0.00002 2.66144 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66437 -0.00001 0.00000 -0.00002 -0.00002 2.66434 R7 2.76337 0.00000 0.00000 0.00005 0.00006 2.76343 R8 2.62829 0.00001 0.00000 0.00003 0.00003 2.62832 R9 2.05239 0.00001 0.00000 0.00001 0.00001 2.05240 R10 2.64303 0.00000 0.00000 -0.00001 -0.00001 2.64301 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55843 -0.00003 0.00000 -0.00004 -0.00004 2.55838 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R15 2.72826 0.00001 0.00002 0.00001 0.00003 2.72828 R16 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R17 2.55844 -0.00002 0.00000 -0.00004 -0.00004 2.55840 R18 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R19 2.76342 0.00000 0.00000 0.00002 0.00002 2.76344 R20 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R21 2.66431 0.00000 0.00000 -0.00001 -0.00001 2.66430 R22 2.66142 0.00000 0.00000 0.00000 0.00000 2.66142 R23 2.62833 0.00000 0.00000 0.00001 0.00002 2.62835 R24 2.05237 0.00000 0.00000 0.00001 0.00001 2.05238 R25 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63258 0.00000 0.00000 0.00000 0.00000 2.63259 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A2 2.08972 0.00000 0.00000 0.00002 0.00002 2.08974 A3 2.09726 0.00000 0.00000 -0.00002 -0.00002 2.09724 A4 2.11804 0.00000 0.00000 -0.00003 -0.00003 2.11802 A5 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A6 2.07603 0.00000 0.00000 0.00003 0.00003 2.07606 A7 2.05426 0.00001 0.00000 0.00004 0.00004 2.05430 A8 2.07365 0.00005 0.00000 0.00019 0.00019 2.07384 A9 2.15527 -0.00005 0.00000 -0.00023 -0.00023 2.15504 A10 2.11112 0.00000 0.00000 -0.00002 -0.00002 2.11110 A11 2.09235 -0.00002 0.00000 -0.00011 -0.00011 2.09224 A12 2.07972 0.00002 0.00000 0.00012 0.00013 2.07984 A13 2.10303 0.00000 0.00000 -0.00001 0.00000 2.10302 A14 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A15 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A16 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A17 2.10055 0.00000 0.00000 -0.00002 -0.00002 2.10053 A18 2.09892 0.00000 0.00000 0.00002 0.00002 2.09894 A19 2.22940 -0.00005 0.00000 -0.00030 -0.00030 2.22910 A20 2.00395 0.00003 0.00000 0.00019 0.00019 2.00413 A21 2.04984 0.00002 0.00000 0.00011 0.00011 2.04995 A22 2.15942 0.00005 0.00000 0.00015 0.00015 2.15957 A23 2.09385 0.00008 0.00001 -0.00023 -0.00022 2.09364 A24 2.02763 -0.00002 -0.00001 0.00007 0.00006 2.02769 A25 2.15951 0.00003 0.00001 -0.00004 -0.00003 2.15948 A26 2.02757 -0.00002 -0.00001 0.00014 0.00013 2.02770 A27 2.09378 0.00009 0.00001 -0.00009 -0.00008 2.09370 A28 2.22919 -0.00001 0.00000 -0.00002 -0.00002 2.22917 A29 2.04982 0.00000 0.00000 -0.00001 0.00000 2.04981 A30 2.00418 0.00001 0.00000 0.00002 0.00002 2.00420 A31 2.15502 -0.00001 0.00000 -0.00003 -0.00003 2.15499 A32 2.07391 0.00001 0.00000 0.00001 0.00001 2.07392 A33 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 A34 2.11119 -0.00001 0.00000 -0.00003 -0.00003 2.11116 A35 2.09205 0.00000 0.00000 0.00003 0.00003 2.09208 A36 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 A37 2.10298 0.00000 0.00000 0.00002 0.00002 2.10300 A38 2.08650 0.00000 0.00000 -0.00002 -0.00002 2.08648 A39 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09894 0.00000 0.00000 0.00001 0.00001 2.09895 A42 2.10057 0.00000 0.00000 -0.00001 -0.00001 2.10056 A43 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A44 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.08967 0.00000 0.00000 0.00002 0.00002 2.08968 A46 2.11799 0.00000 0.00000 0.00000 0.00000 2.11799 A47 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A48 2.08906 0.00000 0.00000 -0.00001 -0.00001 2.08906 D1 -0.00059 0.00000 -0.00001 -0.00010 -0.00010 -0.00069 D2 3.14127 0.00000 0.00000 0.00004 0.00004 3.14131 D3 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D4 0.00026 0.00000 0.00000 0.00010 0.00010 0.00036 D5 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D6 -3.14119 0.00000 0.00000 0.00007 0.00007 -3.14112 D7 3.14095 0.00000 0.00000 -0.00004 -0.00004 3.14091 D8 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D9 0.00087 0.00000 0.00001 0.00010 0.00011 0.00098 D10 -3.13991 0.00000 0.00001 0.00014 0.00015 -3.13976 D11 -3.14099 0.00000 0.00000 -0.00003 -0.00003 -3.14102 D12 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D13 -0.00053 0.00000 -0.00001 -0.00004 -0.00005 -0.00058 D14 3.13906 0.00000 -0.00002 -0.00016 -0.00018 3.13888 D15 3.14021 0.00000 -0.00001 -0.00008 -0.00009 3.14013 D16 -0.00339 0.00000 -0.00002 -0.00019 -0.00021 -0.00360 D17 3.12483 0.00000 -0.00013 -0.00136 -0.00149 3.12334 D18 -0.02019 0.00000 -0.00013 -0.00118 -0.00131 -0.02150 D19 -0.01590 0.00000 -0.00013 -0.00132 -0.00145 -0.01735 D20 3.12227 0.00000 -0.00013 -0.00114 -0.00127 3.12100 D21 -0.00009 0.00000 0.00000 -0.00003 -0.00003 -0.00012 D22 3.14101 0.00000 0.00000 -0.00004 -0.00005 3.14097 D23 -3.13969 0.00000 0.00002 0.00008 0.00010 -3.13959 D24 0.00141 0.00000 0.00001 0.00007 0.00008 0.00149 D25 0.00039 0.00000 0.00000 0.00004 0.00004 0.00043 D26 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D27 -3.14071 0.00000 0.00001 0.00005 0.00006 -3.14065 D28 0.00042 0.00000 0.00000 0.00000 0.00001 0.00043 D29 -3.09572 -0.00085 -0.00007 0.00018 0.00011 -3.09560 D30 -0.02957 0.00086 0.00009 -0.00003 0.00007 -0.02950 D31 0.04938 -0.00085 -0.00006 -0.00001 -0.00007 0.04931 D32 3.11553 0.00085 0.00009 -0.00021 -0.00012 3.11541 D33 2.89026 0.00336 0.00000 0.00000 0.00000 2.89026 D34 -0.17791 0.00170 -0.00015 -0.00013 -0.00029 -0.17820 D35 -0.17851 0.00171 -0.00015 0.00021 0.00006 -0.17845 D36 3.03650 0.00005 -0.00031 0.00008 -0.00023 3.03627 D37 -3.09579 -0.00086 -0.00007 -0.00007 -0.00014 -3.09593 D38 0.04881 -0.00086 -0.00007 -0.00014 -0.00021 0.04860 D39 -0.03026 0.00085 0.00009 0.00008 0.00017 -0.03009 D40 3.11434 0.00085 0.00009 0.00001 0.00010 3.11444 D41 -0.02255 0.00000 -0.00014 0.00055 0.00041 -0.02214 D42 3.11820 0.00000 -0.00014 0.00042 0.00028 3.11847 D43 3.11611 0.00000 -0.00014 0.00062 0.00048 3.11658 D44 -0.02633 0.00000 -0.00014 0.00048 0.00034 -0.02599 D45 3.13973 0.00000 -0.00001 -0.00016 -0.00017 3.13956 D46 -0.00471 0.00000 -0.00002 0.00002 0.00000 -0.00471 D47 -0.00103 0.00000 -0.00001 -0.00003 -0.00004 -0.00107 D48 3.13772 0.00000 -0.00002 0.00015 0.00013 3.13785 D49 -3.13935 0.00000 0.00001 0.00009 0.00010 -3.13924 D50 0.00122 0.00000 0.00000 0.00017 0.00017 0.00139 D51 0.00145 0.00000 0.00001 -0.00004 -0.00003 0.00143 D52 -3.14117 0.00000 0.00001 0.00004 0.00004 -3.14113 D53 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 D54 3.14065 0.00000 0.00000 0.00006 0.00005 3.14070 D55 -3.13877 0.00000 0.00002 -0.00014 -0.00013 -3.13890 D56 0.00188 0.00000 0.00001 -0.00012 -0.00011 0.00177 D57 0.00064 0.00000 0.00000 0.00002 0.00003 0.00067 D58 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14145 D59 -3.14000 0.00000 0.00001 0.00000 0.00001 -3.13999 D60 0.00085 0.00000 0.00000 -0.00006 -0.00006 0.00079 D61 -0.00023 0.00000 0.00000 -0.00009 -0.00009 -0.00032 D62 3.14092 0.00000 0.00000 -0.00007 -0.00007 3.14085 D63 -3.14108 0.00000 0.00000 -0.00002 -0.00002 -3.14110 D64 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D65 -0.00084 0.00000 0.00000 0.00009 0.00009 -0.00075 D66 -3.14139 0.00000 0.00000 0.00002 0.00002 -3.14137 D67 3.14119 0.00000 0.00000 0.00007 0.00007 3.14126 D68 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-4.720344D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182490 1.221001 -0.295634 2 6 0 1.190748 1.445712 1.079179 3 6 0 1.324598 0.383732 1.994489 4 6 0 1.451727 -0.919672 1.472164 5 6 0 1.443991 -1.144290 0.099598 6 6 0 1.309163 -0.076483 -0.793573 7 1 0 1.303676 -0.256301 -1.865112 8 1 0 1.544178 -2.158581 -0.278176 9 1 0 1.559550 -1.764475 2.146152 10 6 0 1.323974 0.682512 3.425986 11 6 0 1.420597 -0.192290 4.454705 12 6 0 1.356002 0.193890 5.844343 13 6 0 1.170693 -0.681786 6.860096 14 6 0 1.039394 -0.383625 8.285696 15 6 0 1.117173 0.919627 8.817923 16 6 0 0.982366 1.143881 10.183950 17 6 0 0.766016 0.075753 11.060562 18 6 0 0.686903 -1.221653 10.552702 19 6 0 0.822384 -1.445983 9.184470 20 1 0 0.759376 -2.459985 8.795852 21 1 0 0.519800 -2.061094 11.222592 22 1 0 0.661378 0.255238 12.127047 23 1 0 1.047063 2.158086 10.569607 24 1 0 1.287120 1.764513 8.156984 25 1 0 1.112091 -1.740930 6.606356 26 1 0 1.395147 1.263561 6.048341 27 1 0 1.484290 -1.261660 4.255418 28 1 0 1.237346 1.741356 3.672793 29 1 0 1.091816 2.459781 1.460073 30 1 0 1.077629 2.060163 -0.978383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393081 0.000000 3 C 2.442515 1.408372 0.000000 4 C 2.789280 2.411968 1.409910 0.000000 5 C 2.412301 2.780615 2.437153 1.390845 0.000000 6 C 1.395512 2.416258 2.825832 2.421747 1.398623 7 H 2.158788 3.402712 3.912365 3.405788 2.160625 8 H 3.398926 3.867590 3.417100 2.146423 1.086985 9 H 3.875249 3.402902 2.166332 1.086083 2.141579 10 C 3.763037 2.471382 1.462345 2.529967 3.796902 11 C 4.961835 3.758997 2.528572 3.070115 4.458004 12 C 6.227711 4.929620 3.854660 4.512774 5.899200 13 C 7.404405 6.160005 4.983287 5.400499 6.781809 14 C 8.731239 7.436617 6.344246 6.847013 8.231312 15 C 9.118772 7.756954 6.847587 7.579915 8.965252 16 C 10.481779 9.112156 8.231782 8.965142 10.350989 17 C 11.421394 10.083908 9.088484 9.664287 11.049474 18 C 11.130974 9.854762 8.730804 9.117693 10.480770 19 C 9.854687 8.613555 7.436121 7.755820 9.111109 20 H 9.817525 8.659538 7.393560 7.515871 8.821824 21 H 11.995035 10.753451 9.580332 9.861145 11.198913 22 H 12.471057 11.124426 10.155053 10.748563 12.133865 23 H 10.906417 9.518212 8.761165 9.612483 10.985642 24 H 8.470721 7.085637 6.315402 7.205468 8.567801 25 H 7.511022 6.380483 5.082191 5.210541 6.542478 26 H 6.347681 4.976698 4.148830 5.070611 6.417762 27 H 5.192954 4.183841 2.800824 2.804375 4.157672 28 H 4.002773 2.610825 2.160430 3.459740 4.597540 29 H 2.150652 1.087752 2.156332 3.398586 3.868365 30 H 1.086892 2.150327 3.421897 3.876151 3.400703 6 7 8 9 10 6 C 0.000000 7 H 1.086535 0.000000 8 H 2.157776 2.488950 0.000000 9 H 3.399116 4.293052 2.456200 0.000000 10 C 4.287304 5.373779 4.673448 2.771500 0.000000 11 C 5.250738 6.321222 5.126571 2.796514 1.353838 12 C 6.643586 7.722765 6.561613 4.189659 2.467433 13 C 7.678817 8.736588 7.298996 4.852288 3.698367 14 C 9.088468 10.155046 8.760432 6.314373 4.983414 15 C 9.664882 10.749177 9.612320 7.205042 5.401108 16 C 11.049983 12.134400 10.985353 8.567257 6.782304 17 C 11.867549 12.941112 11.582951 9.136895 7.678947 18 C 11.420884 12.470542 10.905076 8.469136 7.404174 19 C 10.083344 11.123859 9.516851 7.083980 6.159726 20 H 9.896485 10.899937 9.112889 6.733686 6.247361 21 H 12.204508 13.234793 11.546711 9.140615 8.304285 22 H 12.941101 14.016231 12.668678 10.222731 8.736707 23 H 11.583776 12.669544 11.685681 9.306112 7.299680 24 H 9.137956 10.223814 9.306378 6.975534 4.853290 25 H 7.587369 8.602708 6.910710 4.482655 4.004087 26 H 6.972438 8.058602 7.194308 4.941974 2.686899 27 H 5.189184 6.205180 4.621854 2.169676 2.119779 28 H 4.822668 5.887565 5.560019 3.837355 1.090674 29 H 3.399823 4.298702 4.955341 4.305092 2.660338 30 H 2.157086 2.490661 4.301831 4.962138 4.621371 11 12 13 14 15 11 C 0.000000 12 C 1.443746 0.000000 13 C 2.467381 1.353847 0.000000 14 C 3.854662 2.528630 1.462352 0.000000 15 C 4.512881 3.070164 2.529915 1.409887 0.000000 16 C 5.899293 4.458058 3.796911 2.437191 1.390861 17 C 6.643619 5.250808 4.287370 2.825889 2.421748 18 C 6.227638 4.961865 3.763090 2.442511 2.789206 19 C 4.929532 3.759040 2.471443 1.408365 2.411922 20 H 4.942187 4.013778 2.660512 2.156371 3.398570 21 H 7.078712 5.891499 4.621420 3.421877 3.876079 22 H 7.722793 6.321284 5.373843 3.912419 3.405799 23 H 6.561694 5.126561 4.673396 3.417105 2.146415 24 H 4.189721 2.796410 2.771254 2.166203 1.086073 25 H 2.668907 2.093725 1.090690 2.160496 3.459713 26 H 2.158663 1.089653 2.119835 2.800989 2.804665 27 H 1.089644 2.158649 2.686809 4.148737 5.070427 28 H 2.093789 2.669150 4.004368 5.082677 5.211722 29 H 4.013651 4.942255 6.247873 7.394379 7.517358 30 H 5.891486 7.078845 8.304739 9.581060 9.862554 16 17 18 19 20 16 C 0.000000 17 C 1.398625 0.000000 18 C 2.412266 1.395508 0.000000 19 C 2.780639 2.416316 1.393104 0.000000 20 H 3.868384 3.399842 2.150638 1.087747 0.000000 21 H 3.400679 2.157080 1.086894 2.150317 2.470947 22 H 2.160635 1.086533 2.158801 3.402769 4.298709 23 H 1.086981 2.157808 3.398917 3.867609 4.955356 24 H 2.141647 3.399150 3.875166 3.402792 4.305002 25 H 4.597625 4.822869 4.003010 2.611053 2.331382 26 H 4.157882 5.189321 5.192993 4.183897 4.670954 27 H 6.417636 6.972415 6.347694 4.976710 4.751528 28 H 6.543483 7.587853 7.511030 6.380432 6.642699 29 H 8.823243 9.897430 9.817985 8.659902 8.839019 30 H 11.200282 12.205375 11.995370 10.753687 10.773517 21 22 23 24 25 21 H 0.000000 22 H 2.490679 0.000000 23 H 4.301846 2.489016 0.000000 24 H 4.962057 4.293118 2.456273 0.000000 25 H 4.665078 5.887772 5.560029 3.837084 0.000000 26 H 6.212282 6.205304 4.622033 2.170023 3.068952 27 H 7.078902 8.058579 7.194082 4.941540 2.427991 28 H 8.483689 8.603180 6.912013 4.484527 4.554975 29 H 10.773686 10.900900 9.114639 6.735738 6.643088 30 H 12.890296 13.235683 11.548445 9.142550 8.483970 26 27 28 29 30 26 H 0.000000 27 H 3.098267 0.000000 28 H 2.428254 3.068964 0.000000 29 H 4.751332 4.670880 2.330975 0.000000 30 H 7.078858 6.212290 4.664824 2.471024 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5416911 0.1444457 0.1370348 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1779071710 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000090 -0.000006 -0.000020 Rot= 1.000000 -0.000003 0.000004 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116516124 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000012 -0.000004061 -0.000001812 2 6 -0.000001183 -0.000003241 -0.000001260 3 6 -0.000002089 0.000002043 0.000008843 4 6 0.000002266 -0.000003061 -0.000006698 5 6 0.000001226 -0.000002342 0.000008075 6 6 0.000000467 0.000002993 -0.000003393 7 1 0.000001008 -0.000002412 0.000000471 8 1 0.000002532 -0.000001209 0.000000701 9 1 0.000001458 -0.000001692 -0.000001628 10 6 0.003186884 0.000394839 0.000031726 11 6 -0.003190216 -0.000797547 0.000074699 12 6 -0.003174920 0.000780151 -0.000364951 13 6 0.003178795 -0.000378704 0.000257571 14 6 -0.000000493 -0.000003025 -0.000002333 15 6 -0.000003047 0.000003808 0.000001712 16 6 -0.000000276 0.000000847 -0.000003366 17 6 0.000000006 0.000004062 0.000001490 18 6 -0.000001045 0.000000915 -0.000002598 19 6 0.000001672 0.000001600 0.000001615 20 1 0.000003023 0.000001235 0.000000004 21 1 0.000002719 0.000001992 0.000001384 22 1 -0.000000804 0.000001140 -0.000000343 23 1 -0.000002509 0.000002282 -0.000000055 24 1 -0.000001738 0.000000545 -0.000000558 25 1 0.000002372 -0.000000383 0.000000362 26 1 -0.000001045 0.000003289 -0.000002562 27 1 0.000001992 -0.000000819 0.000005285 28 1 -0.000002508 -0.000000523 -0.000000837 29 1 -0.000002104 -0.000000864 -0.000000779 30 1 -0.000002431 -0.000001859 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190216 RMS 0.000685316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003358172 RMS 0.000395107 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.66D-08 DEPred=-4.72D-08 R= 7.74D-01 Trust test= 7.74D-01 RLast= 3.04D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00123 0.00168 0.01670 0.01787 0.01881 Eigenvalues --- 0.02003 0.02025 0.02055 0.02072 0.02108 Eigenvalues --- 0.02140 0.02149 0.02165 0.02176 0.02285 Eigenvalues --- 0.02331 0.02357 0.02410 0.02538 0.02580 Eigenvalues --- 0.02607 0.02664 0.02709 0.02734 0.02844 Eigenvalues --- 0.02895 0.12043 0.12361 0.12728 0.13450 Eigenvalues --- 0.14057 0.14582 0.14975 0.15578 0.15670 Eigenvalues --- 0.15812 0.15928 0.15970 0.16006 0.16010 Eigenvalues --- 0.17233 0.17481 0.20250 0.20921 0.21666 Eigenvalues --- 0.21790 0.21950 0.22344 0.22564 0.23594 Eigenvalues --- 0.24232 0.26149 0.33456 0.34263 0.34636 Eigenvalues --- 0.34870 0.34986 0.35055 0.35089 0.35131 Eigenvalues --- 0.35152 0.35176 0.35184 0.35214 0.35219 Eigenvalues --- 0.35252 0.35411 0.35529 0.37014 0.38114 Eigenvalues --- 0.39294 0.41781 0.42035 0.42304 0.42548 Eigenvalues --- 0.44592 0.45406 0.45814 0.46962 0.47524 Eigenvalues --- 0.48573 0.56747 0.593451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.26987545D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79241 0.20759 Iteration 1 RMS(Cart)= 0.00049391 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00000 0.00000 0.00000 0.00000 2.63254 R2 2.63714 0.00000 0.00000 -0.00001 -0.00001 2.63713 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66434 0.00000 0.00000 0.00000 0.00001 2.66435 R7 2.76343 0.00000 -0.00001 0.00000 -0.00002 2.76342 R8 2.62832 0.00000 -0.00001 0.00000 -0.00001 2.62830 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64301 0.00000 0.00000 0.00001 0.00001 2.64303 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55838 0.00000 0.00001 -0.00001 0.00000 2.55838 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.72828 0.00000 -0.00001 0.00001 0.00000 2.72828 R16 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R17 2.55840 0.00000 0.00001 -0.00001 0.00000 2.55840 R18 2.05915 0.00000 0.00000 0.00000 0.00001 2.05915 R19 2.76344 0.00000 0.00000 0.00000 -0.00001 2.76344 R20 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R21 2.66430 0.00000 0.00000 0.00000 0.00000 2.66430 R22 2.66142 0.00000 0.00000 0.00000 0.00000 2.66142 R23 2.62835 0.00000 0.00000 0.00000 0.00000 2.62834 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R25 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63259 0.00000 0.00000 0.00000 0.00000 2.63258 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A2 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A3 2.09724 0.00000 0.00000 0.00000 0.00001 2.09724 A4 2.11802 0.00000 0.00001 0.00001 0.00001 2.11803 A5 2.08911 0.00000 0.00000 -0.00001 -0.00001 2.08910 A6 2.07606 0.00000 -0.00001 0.00000 0.00000 2.07606 A7 2.05430 0.00000 -0.00001 -0.00001 -0.00002 2.05429 A8 2.07384 -0.00001 -0.00004 0.00001 -0.00002 2.07381 A9 2.15504 0.00001 0.00005 -0.00001 0.00004 2.15508 A10 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A11 2.09224 0.00000 0.00002 -0.00001 0.00001 2.09226 A12 2.07984 0.00000 -0.00003 0.00001 -0.00001 2.07983 A13 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A14 2.08652 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09364 A16 2.08372 0.00000 0.00000 -0.00001 -0.00001 2.08371 A17 2.10053 0.00000 0.00000 0.00000 0.00001 2.10054 A18 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A19 2.22910 0.00001 0.00006 0.00001 0.00007 2.22917 A20 2.00413 -0.00001 -0.00004 0.00000 -0.00003 2.00410 A21 2.04995 -0.00001 -0.00002 -0.00001 -0.00004 2.04992 A22 2.15957 0.00002 -0.00003 0.00000 -0.00004 2.15954 A23 2.09364 0.00011 0.00005 0.00001 0.00005 2.09369 A24 2.02769 -0.00003 -0.00001 0.00000 -0.00002 2.02767 A25 2.15948 0.00003 0.00001 0.00001 0.00002 2.15950 A26 2.02770 -0.00004 -0.00003 0.00000 -0.00003 2.02767 A27 2.09370 0.00011 0.00002 -0.00001 0.00001 2.09371 A28 2.22917 0.00000 0.00000 -0.00002 -0.00001 2.22915 A29 2.04981 0.00000 0.00000 0.00001 0.00001 2.04982 A30 2.00420 0.00000 -0.00001 0.00001 0.00001 2.00421 A31 2.15499 0.00000 0.00001 -0.00002 -0.00001 2.15498 A32 2.07392 0.00000 0.00000 0.00001 0.00001 2.07393 A33 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A34 2.11116 0.00000 0.00001 0.00000 0.00000 2.11116 A35 2.09208 0.00000 -0.00001 0.00000 -0.00001 2.09207 A36 2.07994 0.00000 0.00000 0.00000 0.00000 2.07995 A37 2.10300 0.00000 0.00000 0.00000 0.00000 2.10300 A38 2.08648 0.00000 0.00000 0.00000 0.00001 2.08649 A39 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09895 0.00000 0.00000 0.00001 0.00001 2.09896 A42 2.10056 0.00000 0.00000 -0.00001 0.00000 2.10055 A43 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A44 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A45 2.08968 0.00000 0.00000 0.00001 0.00000 2.08969 A46 2.11799 0.00000 0.00000 0.00000 0.00000 2.11799 A47 2.07614 0.00000 0.00000 -0.00001 -0.00001 2.07613 A48 2.08906 0.00000 0.00000 0.00001 0.00001 2.08906 D1 -0.00069 0.00000 0.00002 0.00000 0.00003 -0.00066 D2 3.14131 0.00000 -0.00001 -0.00001 -0.00002 3.14129 D3 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D4 0.00036 0.00000 -0.00002 -0.00001 -0.00003 0.00034 D5 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D6 -3.14112 0.00000 -0.00002 0.00000 -0.00001 -3.14113 D7 3.14091 0.00000 0.00001 0.00003 0.00003 3.14094 D8 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D9 0.00098 0.00000 -0.00002 -0.00004 -0.00007 0.00092 D10 -3.13976 0.00000 -0.00003 -0.00004 -0.00007 -3.13983 D11 -3.14102 0.00000 0.00001 -0.00003 -0.00002 -3.14104 D12 0.00142 0.00000 0.00000 -0.00002 -0.00002 0.00140 D13 -0.00058 0.00000 0.00001 0.00005 0.00006 -0.00052 D14 3.13888 0.00000 0.00004 0.00009 0.00013 3.13901 D15 3.14013 0.00000 0.00002 0.00004 0.00006 3.14019 D16 -0.00360 0.00000 0.00004 0.00009 0.00013 -0.00347 D17 3.12334 0.00000 0.00031 0.00046 0.00077 3.12411 D18 -0.02150 0.00000 0.00027 0.00043 0.00070 -0.02080 D19 -0.01735 0.00000 0.00030 0.00047 0.00077 -0.01658 D20 3.12100 0.00000 0.00026 0.00043 0.00070 3.12169 D21 -0.00012 0.00000 0.00001 -0.00001 -0.00001 -0.00012 D22 3.14097 0.00000 0.00001 0.00001 0.00002 3.14098 D23 -3.13959 0.00000 -0.00002 -0.00006 -0.00008 -3.13967 D24 0.00149 0.00000 -0.00002 -0.00004 -0.00006 0.00144 D25 0.00043 0.00000 -0.00001 -0.00003 -0.00003 0.00040 D26 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D27 -3.14065 0.00000 -0.00001 -0.00004 -0.00006 -3.14071 D28 0.00043 0.00000 0.00000 -0.00002 -0.00002 0.00041 D29 -3.09560 -0.00085 -0.00002 0.00004 0.00002 -3.09558 D30 -0.02950 0.00085 -0.00001 0.00006 0.00005 -0.02946 D31 0.04931 -0.00085 0.00001 0.00008 0.00009 0.04940 D32 3.11541 0.00085 0.00002 0.00009 0.00012 3.11553 D33 2.89026 0.00336 0.00000 0.00000 0.00000 2.89027 D34 -0.17820 0.00171 0.00006 -0.00005 0.00000 -0.17820 D35 -0.17845 0.00171 -0.00001 -0.00001 -0.00003 -0.17848 D36 3.03627 0.00006 0.00005 -0.00007 -0.00002 3.03625 D37 -3.09593 -0.00085 0.00003 -0.00002 0.00001 -3.09592 D38 0.04860 -0.00085 0.00004 -0.00003 0.00001 0.04861 D39 -0.03009 0.00085 -0.00003 0.00004 0.00000 -0.03009 D40 3.11444 0.00085 -0.00002 0.00003 0.00001 3.11445 D41 -0.02214 0.00000 -0.00009 0.00007 -0.00001 -0.02215 D42 3.11847 0.00000 -0.00006 0.00005 0.00000 3.11847 D43 3.11658 0.00000 -0.00010 0.00008 -0.00002 3.11656 D44 -0.02599 0.00000 -0.00007 0.00006 -0.00001 -0.02600 D45 3.13956 0.00000 0.00004 -0.00001 0.00002 3.13958 D46 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D47 -0.00107 0.00000 0.00001 0.00001 0.00001 -0.00105 D48 3.13785 0.00000 -0.00003 0.00002 -0.00001 3.13784 D49 -3.13924 0.00000 -0.00002 0.00002 -0.00001 -3.13925 D50 0.00139 0.00000 -0.00004 0.00004 0.00000 0.00139 D51 0.00143 0.00000 0.00001 0.00000 0.00000 0.00143 D52 -3.14113 0.00000 -0.00001 0.00002 0.00001 -3.14112 D53 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D54 3.14070 0.00000 -0.00001 -0.00001 -0.00002 3.14068 D55 -3.13890 0.00000 0.00003 -0.00002 0.00001 -3.13889 D56 0.00177 0.00000 0.00002 -0.00002 0.00000 0.00177 D57 0.00067 0.00000 -0.00001 0.00001 0.00001 0.00068 D58 3.14145 0.00000 0.00001 -0.00001 0.00000 3.14145 D59 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 D60 0.00079 0.00000 0.00001 -0.00001 0.00000 0.00079 D61 -0.00032 0.00000 0.00002 -0.00001 0.00001 -0.00031 D62 3.14085 0.00000 0.00001 -0.00004 -0.00003 3.14083 D63 -3.14110 0.00000 0.00000 0.00002 0.00002 -3.14108 D64 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D65 -0.00075 0.00000 -0.00002 0.00000 -0.00002 -0.00077 D66 -3.14137 0.00000 0.00000 -0.00002 -0.00003 -3.14140 D67 3.14126 0.00000 -0.00001 0.00004 0.00002 3.14128 D68 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002345 0.001800 NO RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-1.159057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183085 1.221174 -0.295591 2 6 0 1.191172 1.445740 1.079249 3 6 0 1.324431 0.383624 1.994492 4 6 0 1.451066 -0.919788 1.472055 5 6 0 1.443490 -1.144262 0.099471 6 6 0 1.309312 -0.076308 -0.793633 7 1 0 1.303947 -0.256024 -1.865189 8 1 0 1.543273 -2.158561 -0.278385 9 1 0 1.558309 -1.764724 2.145969 10 6 0 1.323738 0.682320 3.425998 11 6 0 1.420652 -0.192440 4.454727 12 6 0 1.355917 0.193782 5.844347 13 6 0 1.170897 -0.681891 6.860157 14 6 0 1.039487 -0.383661 8.285728 15 6 0 1.116838 0.919664 8.817843 16 6 0 0.981974 1.143993 10.183850 17 6 0 0.765969 0.075871 11.060555 18 6 0 0.687267 -1.221604 10.552804 19 6 0 0.822826 -1.446012 9.184593 20 1 0 0.760165 -2.460066 8.796059 21 1 0 0.520459 -2.061040 11.222775 22 1 0 0.661286 0.255407 12.127026 23 1 0 1.046357 2.158250 10.569425 24 1 0 1.286518 1.764543 8.156827 25 1 0 1.112663 -1.741075 6.606492 26 1 0 1.394700 1.263484 6.048269 27 1 0 1.484730 -1.261800 4.255507 28 1 0 1.236845 1.741137 3.672830 29 1 0 1.092609 2.459817 1.460218 30 1 0 1.078697 2.060451 -0.978271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.442529 1.408374 0.000000 4 C 2.789284 2.411963 1.409915 0.000000 5 C 2.412296 2.780601 2.437153 1.390839 0.000000 6 C 1.395507 2.416252 2.825846 2.421755 1.398630 7 H 2.158787 3.402709 3.912378 3.405793 2.160631 8 H 3.398918 3.867575 3.417099 2.146416 1.086984 9 H 3.875254 3.402905 2.166344 1.086084 2.141567 10 C 3.763027 2.471359 1.462337 2.529991 3.796910 11 C 4.961881 3.759009 2.528610 3.070227 4.458109 12 C 6.227700 4.929574 3.854662 4.512874 5.899291 13 C 7.404494 6.160042 4.983332 5.400623 6.781959 14 C 8.731274 7.436603 6.344256 6.847114 8.231436 15 C 9.118660 7.756811 6.847522 7.579966 8.965294 16 C 10.481655 9.112002 8.231709 8.965189 10.351029 17 C 11.421372 10.083839 9.088459 9.664368 11.049575 18 C 11.131068 9.854791 8.730833 9.117812 10.480936 19 C 9.854824 8.613624 7.436177 7.755955 9.111296 20 H 9.817763 8.659691 7.393665 7.516038 8.822069 21 H 11.995196 10.753533 9.580395 9.861289 11.199123 22 H 12.471022 11.124345 10.155021 10.748639 12.133960 23 H 10.906208 9.517988 8.761056 9.612505 10.985638 24 H 8.470497 7.085397 6.315280 7.205476 8.567776 25 H 7.511233 6.380624 5.082296 5.210707 6.542702 26 H 6.347529 4.976525 4.148759 5.070660 6.417774 27 H 5.193134 4.183966 2.800948 2.804588 4.157902 28 H 4.002700 2.610748 2.160401 3.459743 4.597512 29 H 2.150648 1.087752 2.156332 3.398583 3.868351 30 H 1.086892 2.150328 3.421908 3.876156 3.400704 6 7 8 9 10 6 C 0.000000 7 H 1.086535 0.000000 8 H 2.157776 2.488950 0.000000 9 H 3.399119 4.293048 2.456180 0.000000 10 C 4.287308 5.373782 4.673463 2.771556 0.000000 11 C 5.250825 6.321313 5.126696 2.796675 1.353839 12 C 6.643636 7.722821 6.561743 4.189835 2.467411 13 C 7.678958 8.736745 7.299178 4.852442 3.698361 14 C 9.088568 10.155163 8.760599 6.314520 4.983382 15 C 9.664858 10.749159 9.612423 7.205189 5.401030 16 C 11.049951 12.134375 10.985458 8.567400 6.782220 17 C 11.867609 12.941190 11.583110 9.137037 7.678889 18 C 11.421046 12.470733 10.905287 8.469273 7.404147 19 C 10.083539 11.124083 9.517075 7.084119 6.159718 20 H 9.896770 10.900261 9.113160 6.733812 6.247380 21 H 12.204733 13.235056 11.546962 9.140752 8.304276 22 H 12.941152 14.016299 12.668834 10.222871 8.736646 23 H 11.583673 12.669439 11.685751 9.306258 7.299580 24 H 9.137833 10.223688 9.306421 6.975674 4.853178 25 H 7.587619 8.602984 6.910951 4.482792 4.004114 26 H 6.972371 8.058533 7.194374 4.942142 2.686837 27 H 5.189411 6.205416 4.622097 2.169908 2.119813 28 H 4.822618 5.887512 5.560003 3.837409 1.090674 29 H 3.399814 4.298696 4.955326 4.305099 2.660302 30 H 2.157084 2.490666 4.301830 4.962144 4.621350 11 12 13 14 15 11 C 0.000000 12 C 1.443746 0.000000 13 C 2.467394 1.353848 0.000000 14 C 3.854663 2.528618 1.462349 0.000000 15 C 4.512855 3.070137 2.529908 1.409889 0.000000 16 C 5.899267 4.458029 3.796904 2.437192 1.390859 17 C 6.643610 5.250787 4.287366 2.825888 2.421746 18 C 6.227646 4.961852 3.763088 2.442507 2.789203 19 C 4.929551 3.759036 2.471444 1.408363 2.411923 20 H 4.942219 4.013780 2.660512 2.156366 3.398569 21 H 7.078734 5.891493 4.621423 3.421875 3.876076 22 H 7.722783 6.321263 5.373839 3.912418 3.405798 23 H 6.561660 5.126532 4.673391 3.417109 2.146416 24 H 4.189669 2.796368 2.771238 2.166200 1.086072 25 H 2.668936 2.093730 1.090691 2.160500 3.459714 26 H 2.158649 1.089656 2.119842 2.800979 2.804631 27 H 1.089645 2.158640 2.686817 4.148741 5.070408 28 H 2.093769 2.669077 4.004306 5.082573 5.211562 29 H 4.013622 4.942149 6.247863 7.394307 7.517134 30 H 5.891512 7.078801 8.304811 9.581070 9.862388 16 17 18 19 20 16 C 0.000000 17 C 1.398626 0.000000 18 C 2.412266 1.395509 0.000000 19 C 2.780642 2.416318 1.393104 0.000000 20 H 3.868386 3.399846 2.150642 1.087747 0.000000 21 H 3.400676 2.157077 1.086894 2.150318 2.470958 22 H 2.160639 1.086533 2.158798 3.402768 4.298711 23 H 1.086982 2.157806 3.398917 3.867613 4.955359 24 H 2.141647 3.399149 3.875162 3.402789 4.304996 25 H 4.597629 4.822879 4.003023 2.611068 2.331396 26 H 4.157842 5.189290 5.192972 4.183889 4.670953 27 H 6.417621 6.972421 6.347717 4.976740 4.751572 28 H 6.543312 7.587708 7.510920 6.380350 6.642651 29 H 8.823003 9.897290 9.817957 8.659922 8.839136 30 H 11.200098 12.205314 11.995449 10.753816 10.773767 21 22 23 24 25 21 H 0.000000 22 H 2.490668 0.000000 23 H 4.301842 2.489018 0.000000 24 H 4.962052 4.293121 2.456280 0.000000 25 H 4.665099 5.887782 5.560033 3.837072 0.000000 26 H 6.212267 6.205272 4.621991 2.169973 3.068962 27 H 7.078942 8.058585 7.194058 4.941492 2.428017 28 H 8.483598 8.603029 6.911823 4.484334 4.554952 29 H 10.773719 10.900746 9.114315 6.735398 6.643194 30 H 12.890455 13.235605 11.548156 9.142252 8.484184 26 27 28 29 30 26 H 0.000000 27 H 3.098251 0.000000 28 H 2.428124 3.068973 0.000000 29 H 4.751072 4.670957 2.330870 0.000000 30 H 7.078650 6.212460 4.664730 2.471015 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5417467 0.1444450 0.1370331 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1768358911 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000040 0.000030 0.000006 Rot= 1.000000 0.000000 -0.000002 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116516136 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000631 -0.000001512 0.000000185 2 6 -0.000001314 -0.000001790 -0.000000864 3 6 -0.000000084 0.000000260 0.000001269 4 6 0.000001446 -0.000001911 -0.000000032 5 6 0.000001847 -0.000000793 0.000000243 6 6 0.000000021 -0.000003030 -0.000000044 7 1 0.000000894 -0.000002632 0.000000267 8 1 0.000002785 -0.000001714 0.000000795 9 1 0.000001821 -0.000000475 0.000000786 10 6 0.003186298 0.000397901 0.000035372 11 6 -0.003191609 -0.000801532 0.000074858 12 6 -0.003174515 0.000781397 -0.000365140 13 6 0.003179847 -0.000376913 0.000254308 14 6 -0.000000262 -0.000000506 -0.000000247 15 6 -0.000001644 0.000001916 0.000000060 16 6 -0.000001535 0.000001554 -0.000000828 17 6 -0.000000008 0.000002611 0.000000226 18 6 0.000001208 0.000000990 -0.000000372 19 6 0.000001544 0.000001470 0.000000695 20 1 0.000002386 0.000000869 0.000000686 21 1 0.000001703 0.000001672 0.000000822 22 1 -0.000001027 0.000001732 -0.000000222 23 1 -0.000002738 0.000001992 -0.000000774 24 1 -0.000002025 0.000001307 -0.000000247 25 1 0.000001826 0.000000310 0.000000531 26 1 -0.000001642 0.000000845 -0.000001315 27 1 0.000001741 -0.000000314 0.000000522 28 1 -0.000001775 -0.000000254 -0.000000320 29 1 -0.000002581 -0.000001201 -0.000000780 30 1 -0.000001974 -0.000002249 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191609 RMS 0.000685454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003358290 RMS 0.000395117 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-08 DEPred=-1.16D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.51D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00119 0.00171 0.01682 0.01785 0.01879 Eigenvalues --- 0.02003 0.02026 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02150 0.02167 0.02175 0.02288 Eigenvalues --- 0.02332 0.02355 0.02423 0.02536 0.02585 Eigenvalues --- 0.02607 0.02654 0.02718 0.02736 0.02844 Eigenvalues --- 0.02895 0.12047 0.12289 0.12708 0.13412 Eigenvalues --- 0.13950 0.14572 0.14984 0.15576 0.15667 Eigenvalues --- 0.15811 0.15925 0.15970 0.16000 0.16009 Eigenvalues --- 0.17161 0.17520 0.20194 0.20981 0.21674 Eigenvalues --- 0.21777 0.21951 0.22356 0.22559 0.23584 Eigenvalues --- 0.24248 0.26501 0.33438 0.34096 0.34639 Eigenvalues --- 0.34855 0.34989 0.35055 0.35084 0.35133 Eigenvalues --- 0.35151 0.35176 0.35185 0.35213 0.35219 Eigenvalues --- 0.35252 0.35415 0.35528 0.37037 0.38155 Eigenvalues --- 0.39513 0.41764 0.42143 0.42311 0.42726 Eigenvalues --- 0.44608 0.45416 0.45825 0.46941 0.47452 Eigenvalues --- 0.48590 0.56740 0.593431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.25396273D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97722 0.01555 0.00722 Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00000 0.00000 0.00000 0.00000 2.63254 R2 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66435 0.00000 0.00000 0.00000 0.00000 2.66435 R7 2.76342 0.00000 0.00000 0.00000 0.00000 2.76341 R8 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55838 0.00000 0.00000 0.00000 0.00000 2.55839 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.72828 0.00000 0.00000 0.00000 0.00000 2.72828 R16 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R17 2.55840 0.00000 0.00000 0.00000 0.00000 2.55840 R18 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R19 2.76344 0.00000 0.00000 0.00000 0.00000 2.76344 R20 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R21 2.66430 0.00000 0.00000 0.00000 0.00000 2.66431 R22 2.66142 0.00000 0.00000 0.00000 0.00000 2.66142 R23 2.62834 0.00000 0.00000 0.00000 0.00000 2.62834 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R25 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63258 0.00000 0.00000 0.00000 0.00000 2.63258 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A2 2.08974 0.00000 0.00000 0.00000 0.00000 2.08973 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11803 0.00000 0.00000 0.00000 0.00000 2.11803 A5 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A6 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A7 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 A8 2.07381 0.00000 0.00000 0.00000 0.00000 2.07382 A9 2.15508 0.00000 0.00000 0.00000 0.00000 2.15508 A10 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A11 2.09226 0.00000 0.00000 0.00000 0.00000 2.09225 A12 2.07983 0.00000 0.00000 0.00000 0.00000 2.07983 A13 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A16 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A17 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A18 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A19 2.22917 0.00000 0.00000 0.00000 0.00000 2.22916 A20 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A22 2.15954 0.00003 0.00000 0.00000 0.00000 2.15954 A23 2.09369 0.00011 0.00000 0.00000 0.00000 2.09369 A24 2.02767 -0.00003 0.00000 0.00000 0.00000 2.02767 A25 2.15950 0.00003 0.00000 0.00000 0.00000 2.15950 A26 2.02767 -0.00003 0.00000 -0.00001 -0.00001 2.02766 A27 2.09371 0.00011 0.00000 0.00000 0.00000 2.09371 A28 2.22915 0.00000 0.00000 0.00000 0.00000 2.22915 A29 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 A30 2.00421 0.00000 0.00000 0.00000 0.00000 2.00421 A31 2.15498 0.00000 0.00000 0.00000 0.00000 2.15498 A32 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A33 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A34 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A35 2.09207 0.00000 0.00000 0.00000 0.00000 2.09208 A36 2.07995 0.00000 0.00000 0.00000 0.00000 2.07994 A37 2.10300 0.00000 0.00000 0.00000 0.00000 2.10300 A38 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A39 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A42 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A43 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11799 0.00000 0.00000 0.00000 0.00000 2.11799 A47 2.07613 0.00000 0.00000 0.00000 0.00000 2.07613 A48 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 D1 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14130 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D4 0.00034 0.00000 0.00000 0.00000 0.00000 0.00033 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D7 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D8 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 D9 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D10 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D11 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D12 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D13 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D14 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D15 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D16 -0.00347 0.00000 0.00000 0.00001 0.00001 -0.00346 D17 3.12411 0.00000 -0.00001 0.00002 0.00002 3.12413 D18 -0.02080 0.00000 -0.00001 0.00002 0.00001 -0.02078 D19 -0.01658 0.00000 -0.00001 0.00003 0.00002 -0.01656 D20 3.12169 0.00000 -0.00001 0.00002 0.00002 3.12171 D21 -0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00013 D22 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D23 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 D24 0.00144 0.00000 0.00000 -0.00001 -0.00001 0.00143 D25 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D26 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D29 -3.09558 -0.00085 0.00000 0.00000 0.00000 -3.09559 D30 -0.02946 0.00085 0.00000 0.00001 0.00001 -0.02945 D31 0.04940 -0.00085 0.00000 0.00000 0.00000 0.04940 D32 3.11553 0.00085 0.00000 0.00001 0.00001 3.11554 D33 2.89027 0.00336 0.00000 0.00000 0.00000 2.89027 D34 -0.17820 0.00171 0.00000 0.00001 0.00001 -0.17818 D35 -0.17848 0.00171 0.00000 -0.00001 -0.00001 -0.17849 D36 3.03625 0.00006 0.00000 0.00000 0.00000 3.03625 D37 -3.09592 -0.00085 0.00000 0.00001 0.00001 -3.09591 D38 0.04861 -0.00085 0.00000 0.00001 0.00002 0.04863 D39 -0.03009 0.00085 0.00000 0.00000 0.00000 -0.03009 D40 3.11445 0.00085 0.00000 0.00000 0.00000 3.11445 D41 -0.02215 0.00000 0.00000 0.00005 0.00004 -0.02211 D42 3.11847 0.00000 0.00000 0.00005 0.00004 3.11851 D43 3.11656 0.00000 0.00000 0.00004 0.00004 3.11660 D44 -0.02600 0.00000 0.00000 0.00004 0.00004 -0.02596 D45 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D46 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D47 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D48 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D49 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D50 0.00139 0.00000 0.00000 0.00000 -0.00001 0.00138 D51 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D52 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D55 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D56 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D57 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D58 3.14145 0.00000 0.00000 0.00001 0.00001 3.14145 D59 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13999 D60 0.00079 0.00000 0.00000 0.00000 0.00001 0.00079 D61 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D62 3.14083 0.00000 0.00000 0.00001 0.00001 3.14083 D63 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D64 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D67 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D68 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-4.637111D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4623 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3538 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4437 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3538 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4623 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1038 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.733 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3543 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6965 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9492 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7021 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8208 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4772 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.957 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8774 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1654 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4949 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5484 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9567 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3879 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3518 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2603 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7218 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8264 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4516 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7324 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.9596 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 116.177 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7302 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1771 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.9607 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.7209 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.446 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8329 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4712 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8274 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7013 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9607 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.867 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1721 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.493 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5469 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.96 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3856 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2616 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3529 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1076 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1621 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7303 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3517 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9537 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0379 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9828 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9985 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0192 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9733 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9628 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0099 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0525 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.8992 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9681 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0802 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0299 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.852 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9194 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.1988 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 178.9986 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -1.1915 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -0.9502 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 178.8598 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0071 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9651 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.8899 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0824 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0229 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9955 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9493 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0234 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.3638 -DE/DX = -0.0009 ! ! D30 D(3,10,11,27) -1.6878 -DE/DX = 0.0009 ! ! D31 D(28,10,11,12) 2.8306 -DE/DX = -0.0009 ! ! D32 D(28,10,11,27) 178.5066 -DE/DX = 0.0009 ! ! D33 D(10,11,12,13) 165.6 -DE/DX = 0.0034 ! ! D34 D(10,11,12,26) -10.2099 -DE/DX = 0.0017 ! ! D35 D(27,11,12,13) -10.2259 -DE/DX = 0.0017 ! ! D36 D(27,11,12,26) 173.9641 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.3832 -DE/DX = -0.0009 ! ! D38 D(11,12,13,25) 2.7854 -DE/DX = -0.0009 ! ! D39 D(26,12,13,14) -1.7238 -DE/DX = 0.0009 ! ! D40 D(26,12,13,25) 178.4448 -DE/DX = 0.0009 ! ! D41 D(12,13,14,15) -1.2693 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 178.6752 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 178.5659 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -1.4897 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.8847 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.27 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0604 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.785 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.8657 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0796 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0819 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.9727 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0012 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9479 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.8452 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.1015 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0387 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9916 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9077 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0452 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0175 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9561 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9704 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0033 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0441 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.989 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9822 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01822792 RMS(Int)= 0.00369665 Iteration 2 RMS(Cart)= 0.00017769 RMS(Int)= 0.00369610 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00369610 Iteration 1 RMS(Cart)= 0.00926196 RMS(Int)= 0.00188068 Iteration 2 RMS(Cart)= 0.00471043 RMS(Int)= 0.00210264 Iteration 3 RMS(Cart)= 0.00239658 RMS(Int)= 0.00235578 Iteration 4 RMS(Cart)= 0.00121959 RMS(Int)= 0.00250996 Iteration 5 RMS(Cart)= 0.00062070 RMS(Int)= 0.00259369 Iteration 6 RMS(Cart)= 0.00031591 RMS(Int)= 0.00263753 Iteration 7 RMS(Cart)= 0.00016079 RMS(Int)= 0.00266014 Iteration 8 RMS(Cart)= 0.00008184 RMS(Int)= 0.00267172 Iteration 9 RMS(Cart)= 0.00004166 RMS(Int)= 0.00267764 Iteration 10 RMS(Cart)= 0.00002120 RMS(Int)= 0.00268065 Iteration 11 RMS(Cart)= 0.00001079 RMS(Int)= 0.00268219 Iteration 12 RMS(Cart)= 0.00000549 RMS(Int)= 0.00268297 Iteration 13 RMS(Cart)= 0.00000280 RMS(Int)= 0.00268337 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00268357 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232269 1.224808 -0.301311 2 6 0 1.218584 1.448957 1.073566 3 6 0 1.315260 0.384420 1.990651 4 6 0 1.427955 -0.921011 1.470048 5 6 0 1.442111 -1.145078 0.097435 6 6 0 1.344206 -0.074691 -0.797529 7 1 0 1.355725 -0.254101 -1.869099 8 1 0 1.530506 -2.160976 -0.278975 9 1 0 1.507103 -1.767887 2.145460 10 6 0 1.293081 0.682835 3.422056 11 6 0 1.354715 -0.193737 4.452012 12 6 0 1.290012 0.194664 5.841026 13 6 0 1.140007 -0.682594 6.861284 14 6 0 1.030003 -0.384504 8.288708 15 6 0 1.093637 0.920884 8.817595 16 6 0 0.980409 1.144926 10.185627 17 6 0 0.800361 0.074454 11.067634 18 6 0 0.735725 -1.225068 10.563125 19 6 0 0.849609 -1.449180 9.192877 20 1 0 0.798095 -2.464842 8.806896 21 1 0 0.596812 -2.066327 11.237212 22 1 0 0.712483 0.253774 12.135669 23 1 0 1.033580 2.160817 10.568615 24 1 0 1.235483 1.767654 8.152403 25 1 0 1.096239 -1.743080 6.610124 26 1 0 1.328355 1.264795 6.042773 27 1 0 1.418154 -1.263527 4.254906 28 1 0 1.220830 1.743029 3.667733 29 1 0 1.131342 2.464610 1.453113 30 1 0 1.156024 2.065975 -0.985435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393096 0.000000 3 C 2.442586 1.408414 0.000000 4 C 2.789362 2.412008 1.409922 0.000000 5 C 2.412341 2.780614 2.437154 1.390853 0.000000 6 C 1.395514 2.416254 2.825875 2.421813 1.398669 7 H 2.158789 3.402718 3.912418 3.405860 2.160685 8 H 3.398966 3.867593 3.417100 2.146418 1.086990 9 H 3.875363 3.402982 2.166378 1.086114 2.141616 10 C 3.763096 2.471416 1.462348 2.529990 3.796917 11 C 4.961990 3.759105 2.528660 3.070245 4.458142 12 C 6.228389 4.930215 3.855131 4.513226 5.899735 13 C 7.412790 6.168254 4.989218 5.404182 6.786369 14 C 8.741809 7.446839 6.351231 6.851302 8.236823 15 C 9.125022 7.763018 6.851574 7.582268 8.968323 16 C 10.490266 9.120241 8.236997 8.968261 10.355138 17 C 11.435155 10.096810 9.096858 9.669462 11.056417 18 C 11.148292 9.870932 8.741489 9.124456 10.489807 19 C 9.870980 8.628937 7.446542 7.762444 9.119792 20 H 9.836740 8.677501 7.405873 7.523927 8.832397 21 H 12.015526 10.772349 9.592769 9.869146 11.209721 22 H 12.485654 11.137985 10.163749 10.753953 12.141178 23 H 10.911960 9.523493 8.764496 9.614422 10.988241 24 H 8.471126 7.086027 6.315607 7.205542 8.567917 25 H 7.522951 6.391991 5.090556 5.215958 6.549225 26 H 6.344937 4.973829 4.146676 5.069268 6.416188 27 H 5.194755 4.185490 2.802351 2.805860 4.159227 28 H 4.002748 2.610782 2.160402 3.459744 4.597516 29 H 2.150650 1.087757 2.156377 3.398631 3.868369 30 H 1.086923 2.150374 3.421998 3.876265 3.400782 6 7 8 9 10 6 C 0.000000 7 H 1.086546 0.000000 8 H 2.157821 2.489018 0.000000 9 H 3.399210 4.293150 2.456206 0.000000 10 C 4.287348 5.373834 4.673463 2.771559 0.000000 11 C 5.250902 6.321399 5.126712 2.796669 1.353879 12 C 6.644238 7.723453 6.562110 4.189982 2.467739 13 C 7.685614 8.743553 7.302150 4.853001 3.703528 14 C 9.096946 10.163864 8.764220 6.315131 4.989261 15 C 9.669776 10.754287 9.614380 7.205403 5.404469 16 C 11.056651 12.141439 10.988152 8.567740 6.786544 17 C 11.878557 12.952816 11.587743 9.137773 7.685556 18 C 11.434950 12.485486 10.911404 8.470347 7.412531 19 C 10.096636 11.137849 9.522933 7.085194 6.168025 20 H 9.912419 10.916739 9.120406 6.735219 6.256947 21 H 12.221301 13.252754 11.554363 9.142081 8.313804 22 H 12.952783 14.028728 12.673735 10.223640 8.743469 23 H 11.588063 12.674081 11.687388 9.306368 7.302402 24 H 9.138235 10.224111 9.306412 6.975471 4.853487 25 H 7.597259 8.612875 6.915412 4.483599 4.010934 26 H 6.970237 8.056395 7.193140 4.941473 2.684787 27 H 5.190945 6.206954 4.623215 2.170727 2.120757 28 H 4.822644 5.887548 5.560005 3.837421 1.090683 29 H 3.399816 4.298700 4.955350 4.305179 2.660379 30 H 2.157121 2.490682 4.301911 4.962283 4.621454 11 12 13 14 15 11 C 0.000000 12 C 1.443745 0.000000 13 C 2.467726 1.353887 0.000000 14 C 3.855135 2.528673 1.462361 0.000000 15 C 4.513186 3.070166 2.529910 1.409896 0.000000 16 C 5.899699 4.458072 3.796914 2.437194 1.390872 17 C 6.644222 5.250871 4.287408 2.825917 2.421803 18 C 6.228362 4.961965 3.763157 2.442565 2.789281 19 C 4.930220 3.759134 2.471500 1.408403 2.411968 20 H 4.942950 4.013893 2.660586 2.156410 3.398617 21 H 7.079544 5.891640 4.621528 3.421967 3.876185 22 H 7.723426 6.321358 5.373891 3.912458 3.405867 23 H 6.562002 5.126559 4.673395 3.417110 2.146418 24 H 4.189768 2.796378 2.771249 2.166237 1.086103 25 H 2.669217 2.093780 1.090700 2.160500 3.459716 26 H 2.158362 1.089656 2.120792 2.802396 2.805887 27 H 1.089646 2.158360 2.684782 4.146674 5.069033 28 H 2.093820 2.669349 4.011103 5.090798 5.216626 29 H 4.013739 4.942834 6.257258 7.406287 7.524634 30 H 5.891656 7.079571 8.314198 9.593251 9.869879 16 17 18 19 20 16 C 0.000000 17 C 1.398665 0.000000 18 C 2.412311 1.395516 0.000000 19 C 2.780656 2.416320 1.393117 0.000000 20 H 3.868405 3.399848 2.150644 1.087752 0.000000 21 H 3.400753 2.157112 1.086925 2.150367 2.470984 22 H 2.160695 1.086544 2.158798 3.402775 4.298713 23 H 1.086988 2.157851 3.398965 3.867632 4.955383 24 H 2.141693 3.399239 3.875271 3.402867 4.305077 25 H 4.597631 4.822900 4.003064 2.611095 2.331445 26 H 4.159167 5.190850 5.194633 4.185453 4.672445 27 H 6.416051 6.970303 6.345141 4.974059 4.748499 28 H 6.549693 7.597334 7.522724 6.391809 6.655515 29 H 8.832958 9.912690 9.836797 8.677620 8.859384 30 H 11.210343 12.221666 12.015692 10.772569 10.795655 21 22 23 24 25 21 H 0.000000 22 H 2.490677 0.000000 23 H 4.301922 2.489091 0.000000 24 H 4.962192 4.293224 2.456302 0.000000 25 H 4.665174 5.887813 5.560034 3.837090 0.000000 26 H 6.213994 6.206839 4.623093 2.170721 3.069703 27 H 7.076134 8.056463 7.192840 4.940841 2.425006 28 H 8.496917 8.612912 6.916053 4.484762 4.563568 29 H 10.795541 10.916971 9.121087 6.736252 6.655874 30 H 12.914400 13.253081 11.555087 9.143051 8.497352 26 27 28 29 30 26 H 0.000000 27 H 3.097894 0.000000 28 H 2.425095 3.069706 0.000000 29 H 4.747984 4.672399 2.330929 0.000000 30 H 7.075824 6.214135 4.664811 2.471038 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5592614 0.1442365 0.1367494 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0154675741 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003450 0.000735 -0.000158 Rot= 1.000000 -0.000039 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116879055 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013761 0.000009634 0.000011707 2 6 0.000014058 -0.000011270 -0.000008057 3 6 -0.000026410 0.000038280 0.000038106 4 6 0.000012323 -0.000018622 -0.000010729 5 6 0.000003137 0.000016286 -0.000002873 6 6 0.000001238 -0.000024457 0.000012048 7 1 -0.000001731 -0.000005112 0.000008814 8 1 0.000001028 0.000002428 -0.000000251 9 1 -0.000023494 0.000013957 -0.000007042 10 6 0.002417341 0.000212148 -0.000017990 11 6 -0.001661571 -0.000452035 0.000422235 12 6 -0.001617972 0.000443497 -0.000568713 13 6 0.002409686 -0.000199469 0.000235700 14 6 -0.000025060 -0.000034902 -0.000041886 15 6 0.000012989 0.000013624 0.000011834 16 6 -0.000001752 -0.000013398 -0.000002579 17 6 0.000000736 0.000023514 -0.000012781 18 6 0.000012132 -0.000005389 -0.000010043 19 6 0.000018796 0.000008920 0.000014198 20 1 -0.000002822 0.000004497 -0.000002408 21 1 0.000003501 0.000018376 -0.000013400 22 1 -0.000001750 0.000004094 -0.000008724 23 1 -0.000003784 -0.000002707 0.000000408 24 1 -0.000028328 -0.000014086 0.000009052 25 1 -0.000162124 0.000028835 -0.000027858 26 1 -0.000594741 -0.000009500 0.000028658 27 1 -0.000591911 0.000006483 -0.000083710 28 1 -0.000166282 -0.000029610 0.000014273 29 1 -0.000008229 -0.000005383 -0.000000744 30 1 -0.000002767 -0.000018631 0.000012753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417341 RMS 0.000457725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002317340 RMS 0.000281002 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00119 0.00171 0.01682 0.01785 0.01879 Eigenvalues --- 0.02003 0.02023 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02150 0.02167 0.02175 0.02288 Eigenvalues --- 0.02332 0.02355 0.02423 0.02536 0.02585 Eigenvalues --- 0.02608 0.02654 0.02718 0.02736 0.02843 Eigenvalues --- 0.02893 0.12048 0.12289 0.12711 0.13412 Eigenvalues --- 0.13951 0.14573 0.14987 0.15576 0.15667 Eigenvalues --- 0.15811 0.15925 0.15970 0.16000 0.16009 Eigenvalues --- 0.17158 0.17517 0.20194 0.20981 0.21674 Eigenvalues --- 0.21777 0.21951 0.22356 0.22559 0.23584 Eigenvalues --- 0.24248 0.26502 0.33438 0.34097 0.34639 Eigenvalues --- 0.34855 0.34989 0.35055 0.35084 0.35133 Eigenvalues --- 0.35151 0.35176 0.35185 0.35213 0.35219 Eigenvalues --- 0.35252 0.35415 0.35528 0.37039 0.38156 Eigenvalues --- 0.39513 0.41764 0.42143 0.42311 0.42726 Eigenvalues --- 0.44608 0.45416 0.45825 0.46941 0.47452 Eigenvalues --- 0.48590 0.56740 0.593431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.94569856D-05 EMin= 1.19275387D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01633174 RMS(Int)= 0.00007121 Iteration 2 RMS(Cart)= 0.00012165 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 -0.00002 0.00000 -0.00005 -0.00005 2.63252 R2 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R3 2.05399 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R4 2.66152 -0.00002 0.00000 0.00000 0.00000 2.66152 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66437 0.00000 0.00000 0.00005 0.00005 2.66442 R7 2.76344 -0.00006 0.00000 -0.00030 -0.00030 2.76314 R8 2.62833 -0.00002 0.00000 -0.00006 -0.00006 2.62827 R9 2.05246 -0.00002 0.00000 -0.00006 -0.00006 2.05240 R10 2.64310 -0.00003 0.00000 -0.00006 -0.00006 2.64304 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00003 -0.00003 2.05325 R13 2.55846 -0.00001 0.00000 0.00028 0.00028 2.55874 R14 2.06109 -0.00001 0.00000 -0.00003 -0.00003 2.06107 R15 2.72828 -0.00031 0.00000 -0.00130 -0.00130 2.72698 R16 2.05913 -0.00003 0.00000 -0.00007 -0.00007 2.05906 R17 2.55848 -0.00001 0.00000 0.00027 0.00027 2.55875 R18 2.05915 -0.00003 0.00000 -0.00007 -0.00007 2.05908 R19 2.76346 -0.00006 0.00000 -0.00032 -0.00032 2.76314 R20 2.06112 -0.00001 0.00000 -0.00003 -0.00003 2.06109 R21 2.66432 0.00000 0.00000 0.00007 0.00007 2.66438 R22 2.66150 -0.00002 0.00000 0.00001 0.00001 2.66150 R23 2.62837 -0.00002 0.00000 -0.00007 -0.00007 2.62830 R24 2.05244 -0.00002 0.00000 -0.00006 -0.00006 2.05237 R25 2.64309 -0.00003 0.00000 -0.00006 -0.00006 2.64304 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R29 2.63261 -0.00002 0.00000 -0.00007 -0.00007 2.63254 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05555 A1 2.09618 0.00001 0.00000 0.00006 0.00006 2.09624 A2 2.08975 0.00000 0.00000 -0.00003 -0.00003 2.08972 A3 2.09725 0.00000 0.00000 -0.00002 -0.00002 2.09723 A4 2.11805 -0.00001 0.00000 -0.00003 -0.00003 2.11802 A5 2.08907 0.00001 0.00000 0.00002 0.00002 2.08909 A6 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 A7 2.05430 0.00000 0.00000 -0.00006 -0.00006 2.05424 A8 2.07383 0.00001 0.00000 0.00017 0.00017 2.07400 A9 2.15506 -0.00002 0.00000 -0.00012 -0.00012 2.15494 A10 2.11107 0.00000 0.00000 0.00007 0.00007 2.11114 A11 2.09226 -0.00001 0.00000 -0.00007 -0.00007 2.09219 A12 2.07985 0.00000 0.00000 0.00001 0.00001 2.07985 A13 2.10305 0.00000 0.00000 -0.00003 -0.00003 2.10302 A14 2.08649 0.00001 0.00000 0.00002 0.00002 2.08651 A15 2.09365 0.00000 0.00000 0.00001 0.00001 2.09365 A16 2.08372 0.00000 0.00000 -0.00002 -0.00002 2.08370 A17 2.10051 0.00000 0.00000 0.00001 0.00001 2.10052 A18 2.09895 0.00000 0.00000 0.00001 0.00001 2.09896 A19 2.22917 0.00001 0.00000 0.00003 0.00003 2.22921 A20 2.00408 0.00001 0.00000 0.00014 0.00014 2.00422 A21 2.04993 -0.00002 0.00000 -0.00017 -0.00017 2.04976 A22 2.15998 -0.00006 0.00000 -0.00012 -0.00015 2.15983 A23 2.09520 -0.00001 0.00000 -0.00077 -0.00079 2.09440 A24 2.02725 0.00010 0.00000 0.00041 0.00039 2.02763 A25 2.15995 -0.00006 0.00000 -0.00035 -0.00037 2.15958 A26 2.02723 0.00010 0.00000 0.00053 0.00050 2.02774 A27 2.09523 -0.00001 0.00000 -0.00066 -0.00068 2.09455 A28 2.22917 0.00000 0.00000 0.00023 0.00023 2.22939 A29 2.04983 -0.00002 0.00000 -0.00026 -0.00026 2.04957 A30 2.00419 0.00002 0.00000 0.00003 0.00003 2.00422 A31 2.15496 -0.00002 0.00000 0.00001 0.00001 2.15496 A32 2.07394 0.00002 0.00000 0.00004 0.00004 2.07399 A33 2.05428 0.00000 0.00000 -0.00005 -0.00005 2.05423 A34 2.11114 0.00001 0.00000 0.00004 0.00004 2.11118 A35 2.09208 0.00000 0.00000 -0.00002 -0.00002 2.09206 A36 2.07996 0.00000 0.00000 -0.00002 -0.00002 2.07994 A37 2.10302 -0.00001 0.00000 -0.00001 -0.00001 2.10300 A38 2.08646 0.00001 0.00000 0.00003 0.00003 2.08649 A39 2.09371 0.00000 0.00000 -0.00001 -0.00001 2.09369 A40 2.08368 0.00000 0.00000 -0.00001 -0.00001 2.08367 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A43 2.09625 0.00001 0.00000 0.00003 0.00003 2.09628 A44 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A45 2.08971 0.00000 0.00000 -0.00002 -0.00002 2.08968 A46 2.11800 -0.00001 0.00000 -0.00001 -0.00001 2.11800 A47 2.07614 0.00000 0.00000 -0.00002 -0.00002 2.07612 A48 2.08904 0.00001 0.00000 0.00003 0.00003 2.08907 D1 -0.00066 0.00000 0.00000 0.00034 0.00034 -0.00032 D2 3.14130 0.00000 0.00000 0.00007 0.00007 3.14137 D3 3.14156 0.00000 0.00000 0.00015 0.00015 -3.14147 D4 0.00033 0.00000 0.00000 -0.00012 -0.00012 0.00021 D5 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00008 D6 -3.14113 0.00000 0.00000 -0.00024 -0.00024 -3.14136 D7 3.14095 0.00000 0.00000 0.00028 0.00028 3.14123 D8 -0.00017 0.00000 0.00000 -0.00005 -0.00005 -0.00021 D9 0.00091 0.00000 0.00000 -0.00063 -0.00063 0.00028 D10 -3.13983 -0.00001 0.00000 -0.00064 -0.00064 -3.14048 D11 -3.14104 0.00000 0.00000 -0.00036 -0.00036 -3.14140 D12 0.00140 -0.00001 0.00000 -0.00038 -0.00038 0.00102 D13 -0.00052 0.00000 0.00000 0.00051 0.00051 -0.00001 D14 3.13902 0.00001 0.00000 0.00151 0.00151 3.14053 D15 3.14019 0.00001 0.00000 0.00052 0.00052 3.14071 D16 -0.00346 0.00002 0.00000 0.00152 0.00152 -0.00194 D17 3.12413 0.00000 0.00000 0.00903 0.00903 3.13316 D18 -0.02078 0.00006 0.00000 0.00948 0.00948 -0.01130 D19 -0.01656 -0.00001 0.00000 0.00901 0.00901 -0.00755 D20 3.12171 0.00006 0.00000 0.00947 0.00947 3.13118 D21 -0.00013 0.00000 0.00000 -0.00010 -0.00010 -0.00023 D22 3.14098 0.00000 0.00000 0.00025 0.00025 3.14123 D23 -3.13968 -0.00001 0.00000 -0.00109 -0.00109 -3.14077 D24 0.00143 -0.00001 0.00000 -0.00075 -0.00075 0.00069 D25 0.00040 0.00000 0.00000 -0.00021 -0.00021 0.00019 D26 3.14152 0.00000 0.00000 0.00012 0.00012 -3.14155 D27 -3.14071 0.00000 0.00000 -0.00056 -0.00056 -3.14126 D28 0.00040 0.00000 0.00000 -0.00023 -0.00023 0.00018 D29 -3.11154 -0.00049 0.00000 0.00552 0.00552 -3.10602 D30 -0.01349 0.00044 0.00000 -0.00826 -0.00825 -0.02174 D31 0.03344 -0.00056 0.00000 0.00505 0.00505 0.03849 D32 3.13150 0.00037 0.00000 -0.00873 -0.00872 3.12277 D33 2.95310 0.00232 0.00000 0.00000 0.00000 2.95310 D34 -0.14620 0.00142 0.00000 0.01311 0.01311 -0.13309 D35 -0.14651 0.00142 0.00000 0.01331 0.01332 -0.13319 D36 3.03738 0.00052 0.00000 0.02642 0.02643 3.06380 D37 -3.11186 -0.00049 0.00000 0.00575 0.00575 -3.10611 D38 0.03267 -0.00056 0.00000 0.00536 0.00535 0.03803 D39 -0.01413 0.00044 0.00000 -0.00781 -0.00781 -0.02194 D40 3.13041 0.00037 0.00000 -0.00821 -0.00821 3.12220 D41 -0.02211 -0.00001 0.00000 0.01142 0.01142 -0.01069 D42 3.11851 0.00000 0.00000 0.01120 0.01120 3.12971 D43 3.11660 0.00006 0.00000 0.01181 0.01181 3.12841 D44 -0.02596 0.00006 0.00000 0.01159 0.01159 -0.01437 D45 3.13958 0.00000 0.00000 0.00030 0.00030 3.13988 D46 -0.00471 0.00002 0.00000 0.00158 0.00158 -0.00312 D47 -0.00105 0.00000 0.00000 0.00052 0.00052 -0.00053 D48 3.13784 0.00001 0.00000 0.00181 0.00181 3.13965 D49 -3.13925 -0.00001 0.00000 -0.00047 -0.00047 -3.13972 D50 0.00138 -0.00001 0.00000 -0.00020 -0.00020 0.00118 D51 0.00143 0.00000 0.00000 -0.00068 -0.00068 0.00075 D52 -3.14112 0.00000 0.00000 -0.00041 -0.00041 -3.14154 D53 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D54 3.14068 0.00000 0.00000 0.00032 0.00032 3.14101 D55 -3.13889 -0.00001 0.00000 -0.00136 -0.00136 -3.14026 D56 0.00177 -0.00001 0.00000 -0.00095 -0.00095 0.00082 D57 0.00068 0.00000 0.00000 -0.00021 -0.00021 0.00047 D58 3.14145 0.00000 0.00000 0.00016 0.00016 -3.14157 D59 -3.13999 0.00000 0.00000 -0.00062 -0.00062 -3.14061 D60 0.00079 0.00000 0.00000 -0.00025 -0.00025 0.00054 D61 -0.00030 0.00000 0.00000 0.00006 0.00006 -0.00025 D62 3.14083 0.00000 0.00000 0.00026 0.00026 3.14110 D63 -3.14108 0.00000 0.00000 -0.00032 -0.00032 -3.14140 D64 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D65 -0.00077 0.00000 0.00000 0.00040 0.00040 -0.00037 D66 -3.14140 0.00000 0.00000 0.00013 0.00013 -3.14127 D67 3.14128 0.00000 0.00000 0.00019 0.00019 3.14147 D68 0.00065 0.00000 0.00000 -0.00007 -0.00007 0.00058 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.069168 0.001800 NO RMS Displacement 0.016334 0.001200 NO Predicted change in Energy=-1.478399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244218 1.225908 -0.300435 2 6 0 1.235470 1.450466 1.074390 3 6 0 1.318819 0.384848 1.991526 4 6 0 1.412152 -0.922139 1.470916 5 6 0 1.421234 -1.146610 0.098359 6 6 0 1.337285 -0.075095 -0.796623 7 1 0 1.344666 -0.254800 -1.868165 8 1 0 1.494368 -2.163733 -0.277997 9 1 0 1.479181 -1.769987 2.146369 10 6 0 1.303516 0.683544 3.422800 11 6 0 1.364351 -0.193258 4.452801 12 6 0 1.300253 0.195139 5.841129 13 6 0 1.149398 -0.682352 6.861255 14 6 0 1.033197 -0.384496 8.288062 15 6 0 1.077247 0.922230 8.815729 16 6 0 0.959322 1.145991 10.183373 17 6 0 0.793846 0.073931 11.066259 18 6 0 0.748322 -1.226877 10.562970 19 6 0 0.866724 -1.450709 9.193095 20 1 0 0.830014 -2.467370 8.808062 21 1 0 0.620634 -2.069337 11.237726 22 1 0 0.702081 0.253036 12.133990 23 1 0 0.996978 2.162947 10.565356 24 1 0 1.206246 1.770372 8.149726 25 1 0 1.109680 -1.742960 6.610008 26 1 0 1.326939 1.265643 6.042575 27 1 0 1.413629 -1.263618 4.254934 28 1 0 1.237310 1.744062 3.668720 29 1 0 1.162900 2.467296 1.453867 30 1 0 1.178697 2.067929 -0.984576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393071 0.000000 3 C 2.442546 1.408413 0.000000 4 C 2.789264 2.411992 1.409950 0.000000 5 C 2.412304 2.780638 2.437197 1.390820 0.000000 6 C 1.395519 2.416276 2.825891 2.421739 1.398636 7 H 2.158788 3.402718 3.912420 3.405783 2.160650 8 H 3.398933 3.867612 3.417136 2.146396 1.086984 9 H 3.875235 3.402919 2.166335 1.086084 2.141565 10 C 3.762998 2.471403 1.462190 2.529796 3.796739 11 C 4.962028 3.759269 2.528667 3.070047 4.457945 12 C 6.227716 4.929691 3.854320 4.512161 5.898672 13 C 7.412169 6.167992 4.988174 5.402063 6.784260 14 C 8.740722 7.446145 6.349791 6.848806 8.234235 15 C 9.122749 7.760954 6.849591 7.580247 8.966101 16 C 10.487983 9.118253 8.234982 8.965998 10.352626 17 C 11.433793 10.095906 9.095221 9.666699 11.053423 18 C 11.147898 9.871101 8.740296 9.121348 10.486530 19 C 9.870861 8.629378 7.445553 7.759442 9.116698 20 H 9.837509 8.678912 7.405353 7.520661 8.829092 21 H 12.015684 10.773135 9.591804 9.865756 11.206153 22 H 12.484203 11.137015 10.162053 10.751111 12.138064 23 H 10.908923 9.520659 8.762180 9.612438 10.985954 24 H 8.467769 7.082625 6.313144 7.204063 8.566184 25 H 7.522401 6.391938 5.089370 5.213014 6.546317 26 H 6.343674 4.972463 4.145704 5.068897 6.415727 27 H 5.194018 4.184956 2.801686 2.804882 4.158228 28 H 4.002840 2.610891 2.160344 3.459702 4.597530 29 H 2.150636 1.087756 2.156381 3.398630 3.868392 30 H 1.086895 2.150308 3.421926 3.876138 3.400711 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157790 2.488990 0.000000 9 H 3.399117 4.293061 2.456180 0.000000 10 C 4.287214 5.373686 4.673255 2.771272 0.000000 11 C 5.250823 6.321297 5.126415 2.796228 1.354025 12 C 6.643354 7.722541 6.560920 4.188674 2.467158 13 C 7.684214 8.742065 7.299480 4.849933 3.703025 14 C 9.095037 10.161830 8.761035 6.311805 4.988442 15 C 9.667450 10.751861 9.612129 7.203468 5.402949 16 C 11.054149 12.138792 10.985482 8.565431 6.785106 17 C 11.876257 12.950320 11.584042 9.134230 7.684650 18 C 11.433014 12.483336 10.906918 8.465713 7.412150 19 C 10.094959 11.135983 9.518610 7.080494 6.167830 20 H 9.911119 10.915226 9.115374 6.729481 6.257276 21 H 12.219498 13.250704 11.549208 9.136711 8.313708 22 H 12.950363 14.026089 12.669883 10.220033 8.742534 23 H 11.585301 12.671182 11.685285 9.304829 7.300597 24 H 9.135649 10.221479 9.305199 6.974879 4.851236 25 H 7.595509 8.610997 6.911560 4.478988 4.010460 26 H 6.969383 8.055549 7.192933 4.941523 2.683767 27 H 5.190052 6.206030 4.622141 2.169505 2.120380 28 H 4.822718 5.887620 5.559993 3.837264 1.090669 29 H 3.399833 4.298691 4.955367 4.305133 2.660497 30 H 2.157088 2.490652 4.301845 4.962128 4.621371 11 12 13 14 15 11 C 0.000000 12 C 1.443058 0.000000 13 C 2.466995 1.354032 0.000000 14 C 3.854279 2.528789 1.462190 0.000000 15 C 4.512415 3.070283 2.529795 1.409931 0.000000 16 C 5.898906 4.458187 3.796767 2.437222 1.390836 17 C 6.643394 5.251011 4.287242 2.825919 2.421737 18 C 6.227521 4.962110 3.762986 2.442532 2.789212 19 C 4.929423 3.759314 2.471388 1.408407 2.411963 20 H 4.942206 4.014071 2.660518 2.156397 3.398613 21 H 7.078700 5.891773 4.621344 3.421902 3.876085 22 H 7.722593 6.321492 5.373712 3.912448 3.405793 23 H 6.561250 5.126652 4.673256 3.417140 2.146396 24 H 4.189045 2.796394 2.771146 2.166227 1.086069 25 H 2.668329 2.093734 1.090684 2.160356 3.459696 26 H 2.158048 1.089619 2.120481 2.802045 2.805470 27 H 1.089610 2.157972 2.683393 4.145324 5.068722 28 H 2.093832 2.668799 4.010921 5.090260 5.214665 29 H 4.014068 4.942635 6.257820 7.406468 7.522738 30 H 5.891732 7.079009 8.313962 9.592569 9.867568 16 17 18 19 20 16 C 0.000000 17 C 1.398636 0.000000 18 C 2.412285 1.395519 0.000000 19 C 2.780661 2.416316 1.393082 0.000000 20 H 3.868407 3.399849 2.150627 1.087748 0.000000 21 H 3.400692 2.157082 1.086894 2.150297 2.470938 22 H 2.160660 1.086531 2.158793 3.402752 4.298694 23 H 1.086981 2.157812 3.398932 3.867632 4.955380 24 H 2.141621 3.399139 3.875170 3.402831 4.305045 25 H 4.597562 4.822760 4.002852 2.610896 2.331185 26 H 4.158806 5.190546 5.194365 4.185229 4.672284 27 H 6.415528 6.969026 6.343130 4.971876 4.745588 28 H 6.547951 7.596682 7.523049 6.392388 6.656943 29 H 8.831283 9.912743 9.838422 8.679524 8.862614 30 H 11.208085 12.220751 12.016105 10.773260 10.797513 21 22 23 24 25 21 H 0.000000 22 H 2.490650 0.000000 23 H 4.301853 2.489043 0.000000 24 H 4.962061 4.293117 2.456253 0.000000 25 H 4.664918 5.887658 5.559999 3.837129 0.000000 26 H 6.213739 6.206542 4.622725 2.170117 3.069344 27 H 7.073713 8.055189 7.192800 4.941408 2.422505 28 H 8.497774 8.612226 6.913524 4.481191 4.563638 29 H 10.798101 10.916975 9.118081 6.732170 6.656943 30 H 12.915614 13.252086 11.551753 9.139189 8.497374 26 27 28 29 30 26 H 0.000000 27 H 3.098441 0.000000 28 H 2.423243 3.069344 0.000000 29 H 4.746274 4.672105 2.331133 0.000000 30 H 7.074354 6.213442 4.664921 2.470981 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5572918 0.1443044 0.1367862 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0770613520 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001558 0.000008 0.000055 Rot= 1.000000 -0.000006 0.000003 -0.000031 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116893590 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000801 -0.000002361 -0.000002392 2 6 -0.000002296 -0.000003890 0.000005477 3 6 0.000001966 -0.000003878 -0.000011972 4 6 0.000001092 -0.000000893 0.000001184 5 6 0.000000728 -0.000001434 -0.000001126 6 6 0.000001382 -0.000002612 0.000001485 7 1 0.000000975 -0.000003599 0.000000074 8 1 0.000002152 -0.000002561 0.000000857 9 1 0.000003044 -0.000000878 0.000001782 10 6 0.002424095 0.000211110 0.000073903 11 6 -0.002430732 -0.000466188 -0.000006484 12 6 -0.002422210 0.000457651 -0.000216645 13 6 0.002423215 -0.000201389 0.000149134 14 6 -0.000000024 0.000003168 0.000008314 15 6 -0.000000587 -0.000001725 -0.000004125 16 6 -0.000001363 0.000000566 0.000001215 17 6 0.000001042 0.000003938 -0.000000419 18 6 -0.000000066 0.000001287 0.000001649 19 6 -0.000000505 0.000005688 -0.000002079 20 1 0.000002922 0.000000979 0.000000914 21 1 0.000001113 0.000002659 0.000001096 22 1 -0.000000364 0.000003589 -0.000000122 23 1 -0.000002477 0.000002829 -0.000000545 24 1 -0.000000501 0.000004046 -0.000001561 25 1 0.000000581 0.000000831 -0.000000647 26 1 0.000000390 -0.000000923 0.000015846 27 1 0.000003714 0.000000752 -0.000012756 28 1 -0.000003158 -0.000001246 0.000000547 29 1 -0.000001415 -0.000001954 -0.000001403 30 1 -0.000001911 -0.000003564 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430732 RMS 0.000517594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544095 RMS 0.000299429 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-05 DEPred=-1.48D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 9.9379D-01 1.4491D-01 Trust test= 9.83D-01 RLast= 4.83D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00171 0.01697 0.01786 0.01879 Eigenvalues --- 0.02004 0.02024 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02150 0.02167 0.02176 0.02287 Eigenvalues --- 0.02329 0.02356 0.02424 0.02537 0.02584 Eigenvalues --- 0.02608 0.02646 0.02717 0.02736 0.02844 Eigenvalues --- 0.02893 0.12048 0.12288 0.12709 0.13412 Eigenvalues --- 0.13952 0.14573 0.14986 0.15577 0.15665 Eigenvalues --- 0.15811 0.15925 0.15970 0.16000 0.16009 Eigenvalues --- 0.17150 0.17511 0.20196 0.20981 0.21674 Eigenvalues --- 0.21778 0.21951 0.22356 0.22559 0.23584 Eigenvalues --- 0.24248 0.26501 0.33443 0.34106 0.34641 Eigenvalues --- 0.34855 0.34989 0.35055 0.35084 0.35134 Eigenvalues --- 0.35152 0.35176 0.35186 0.35213 0.35219 Eigenvalues --- 0.35252 0.35415 0.35529 0.37058 0.38162 Eigenvalues --- 0.39513 0.41764 0.42144 0.42311 0.42726 Eigenvalues --- 0.44606 0.45416 0.45825 0.46942 0.47452 Eigenvalues --- 0.48590 0.56740 0.593271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.41333534D-08 EMin= 1.20733192D-03 Quartic linear search produced a step of -0.01557. Iteration 1 RMS(Cart)= 0.00223330 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66152 0.00000 0.00000 -0.00001 -0.00001 2.66151 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66442 0.00000 0.00000 0.00000 0.00000 2.66441 R7 2.76314 0.00001 0.00000 0.00002 0.00002 2.76316 R8 2.62827 0.00000 0.00000 0.00001 0.00001 2.62828 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64304 0.00000 0.00000 -0.00001 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55874 -0.00003 0.00000 -0.00003 -0.00004 2.55870 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06106 R15 2.72698 0.00002 0.00002 0.00004 0.00006 2.72704 R16 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R17 2.55875 -0.00003 0.00000 -0.00003 -0.00004 2.55871 R18 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R19 2.76314 0.00000 0.00001 0.00002 0.00002 2.76316 R20 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R21 2.66438 0.00000 0.00000 -0.00001 -0.00001 2.66438 R22 2.66150 0.00000 0.00000 -0.00001 -0.00001 2.66149 R23 2.62830 0.00000 0.00000 0.00001 0.00001 2.62831 R24 2.05237 0.00000 0.00000 0.00001 0.00001 2.05238 R25 2.64304 0.00000 0.00000 -0.00001 -0.00001 2.64303 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63715 0.00000 0.00000 0.00001 0.00001 2.63716 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63254 0.00000 0.00000 0.00000 0.00000 2.63254 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A2 2.08972 0.00000 0.00000 0.00001 0.00001 2.08972 A3 2.09723 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11802 0.00000 0.00000 0.00000 0.00000 2.11802 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07607 0.00000 0.00000 0.00000 0.00000 2.07608 A7 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 A8 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 A9 2.15494 0.00000 0.00000 0.00000 0.00000 2.15494 A10 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A11 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A12 2.07985 0.00000 0.00000 0.00001 0.00001 2.07986 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09365 0.00000 0.00000 0.00000 0.00000 2.09366 A16 2.08370 0.00000 0.00000 0.00001 0.00001 2.08371 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A18 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A19 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A20 2.00422 0.00000 0.00000 0.00000 0.00000 2.00422 A21 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 A22 2.15983 0.00001 0.00000 -0.00007 -0.00007 2.15977 A23 2.09440 0.00005 0.00001 -0.00007 -0.00005 2.09435 A24 2.02763 0.00000 -0.00001 0.00013 0.00013 2.02776 A25 2.15958 0.00001 0.00001 -0.00002 -0.00001 2.15957 A26 2.02774 0.00000 -0.00001 0.00013 0.00012 2.02785 A27 2.09455 0.00005 0.00001 -0.00011 -0.00010 2.09444 A28 2.22939 -0.00001 0.00000 -0.00008 -0.00009 2.22931 A29 2.04957 0.00000 0.00000 0.00004 0.00004 2.04962 A30 2.00422 0.00000 0.00000 0.00004 0.00004 2.00426 A31 2.15496 0.00000 0.00000 -0.00004 -0.00004 2.15493 A32 2.07399 0.00000 0.00000 0.00003 0.00003 2.07402 A33 2.05423 0.00000 0.00000 0.00001 0.00001 2.05424 A34 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A35 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A36 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 A37 2.10300 0.00000 0.00000 0.00000 0.00000 2.10300 A38 2.08649 0.00000 0.00000 0.00001 0.00000 2.08649 A39 2.09369 0.00000 0.00000 -0.00001 0.00000 2.09369 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09898 0.00000 0.00000 -0.00001 -0.00001 2.09898 A42 2.10053 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11800 0.00000 0.00000 0.00000 0.00000 2.11799 A47 2.07612 0.00000 0.00000 0.00000 0.00000 2.07611 A48 2.08907 0.00000 0.00000 0.00001 0.00001 2.08908 D1 -0.00032 0.00000 -0.00001 -0.00005 -0.00006 -0.00038 D2 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D3 -3.14147 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D4 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D5 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D6 -3.14136 0.00000 0.00000 0.00003 0.00004 -3.14133 D7 3.14123 0.00000 0.00000 -0.00002 -0.00003 3.14120 D8 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D9 0.00028 0.00000 0.00001 0.00011 0.00012 0.00041 D10 -3.14048 0.00000 0.00001 0.00004 0.00005 -3.14043 D11 -3.14140 0.00000 0.00001 0.00007 0.00007 -3.14133 D12 0.00102 0.00000 0.00001 0.00000 0.00000 0.00102 D13 -0.00001 0.00000 -0.00001 -0.00011 -0.00012 -0.00013 D14 3.14053 0.00000 -0.00002 -0.00026 -0.00028 3.14024 D15 3.14071 0.00000 -0.00001 -0.00004 -0.00004 3.14067 D16 -0.00194 0.00000 -0.00002 -0.00019 -0.00021 -0.00215 D17 3.13316 0.00000 -0.00014 -0.00143 -0.00158 3.13158 D18 -0.01130 0.00000 -0.00015 -0.00128 -0.00143 -0.01273 D19 -0.00755 0.00000 -0.00014 -0.00151 -0.00165 -0.00920 D20 3.13118 0.00000 -0.00015 -0.00136 -0.00150 3.12967 D21 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D22 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14120 D23 -3.14077 0.00000 0.00002 0.00020 0.00021 -3.14056 D24 0.00069 0.00000 0.00001 0.00013 0.00014 0.00083 D25 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D26 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D27 -3.14126 0.00000 0.00001 0.00009 0.00009 -3.14117 D28 0.00018 0.00000 0.00000 0.00004 0.00004 0.00022 D29 -3.10602 -0.00065 -0.00009 -0.00016 -0.00025 -3.10627 D30 -0.02174 0.00064 0.00013 -0.00026 -0.00013 -0.02187 D31 0.03849 -0.00065 -0.00008 -0.00032 -0.00040 0.03810 D32 3.12277 0.00064 0.00014 -0.00042 -0.00028 3.12249 D33 2.95310 0.00254 0.00000 0.00000 0.00000 2.95310 D34 -0.13309 0.00129 -0.00020 0.00010 -0.00011 -0.13320 D35 -0.13319 0.00129 -0.00021 0.00010 -0.00011 -0.13330 D36 3.06380 0.00004 -0.00041 0.00020 -0.00021 3.06359 D37 -3.10611 -0.00065 -0.00009 -0.00016 -0.00025 -3.10636 D38 0.03803 -0.00065 -0.00008 -0.00035 -0.00043 0.03760 D39 -0.02194 0.00064 0.00012 -0.00026 -0.00013 -0.02207 D40 3.12220 0.00064 0.00013 -0.00044 -0.00031 3.12189 D41 -0.01069 0.00000 -0.00018 -0.00195 -0.00213 -0.01282 D42 3.12971 0.00000 -0.00017 -0.00186 -0.00204 3.12767 D43 3.12841 0.00000 -0.00018 -0.00177 -0.00196 3.12646 D44 -0.01437 0.00000 -0.00018 -0.00168 -0.00186 -0.01623 D45 3.13988 0.00000 0.00000 -0.00003 -0.00003 3.13985 D46 -0.00312 0.00000 -0.00002 -0.00021 -0.00023 -0.00336 D47 -0.00053 0.00000 -0.00001 -0.00012 -0.00013 -0.00066 D48 3.13965 0.00000 -0.00003 -0.00030 -0.00033 3.13932 D49 -3.13972 0.00000 0.00001 0.00004 0.00005 -3.13967 D50 0.00118 0.00000 0.00000 0.00001 0.00001 0.00119 D51 0.00075 0.00000 0.00001 0.00013 0.00014 0.00089 D52 -3.14154 0.00000 0.00001 0.00010 0.00010 -3.14143 D53 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D54 3.14101 0.00000 -0.00001 -0.00003 -0.00003 3.14097 D55 -3.14026 0.00000 0.00002 0.00023 0.00025 -3.14001 D56 0.00082 0.00000 0.00001 0.00015 0.00017 0.00099 D57 0.00047 0.00000 0.00000 0.00003 0.00003 0.00050 D58 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D59 -3.14061 0.00000 0.00001 0.00010 0.00011 -3.14050 D60 0.00054 0.00000 0.00000 0.00003 0.00003 0.00057 D61 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00027 D62 3.14110 0.00000 0.00000 -0.00004 -0.00005 3.14105 D63 -3.14140 0.00000 0.00000 0.00005 0.00006 -3.14134 D64 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D65 -0.00037 0.00000 -0.00001 -0.00006 -0.00007 -0.00044 D66 -3.14127 0.00000 0.00000 -0.00003 -0.00003 -3.14130 D67 3.14147 0.00000 0.00000 -0.00004 -0.00004 3.14143 D68 0.00058 0.00000 0.00000 0.00000 0.00000 0.00057 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008915 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-2.798080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242025 1.225810 -0.300362 2 6 0 1.233120 1.450286 1.074477 3 6 0 1.318679 0.384785 1.991538 4 6 0 1.414548 -0.921987 1.470858 5 6 0 1.423791 -1.146376 0.098286 6 6 0 1.337538 -0.074987 -0.796625 7 1 0 1.345084 -0.254626 -1.868178 8 1 0 1.498929 -2.163331 -0.278134 9 1 0 1.483595 -1.769713 2.146265 10 6 0 1.303023 0.683389 3.422841 11 6 0 1.364036 -0.193440 4.452783 12 6 0 1.299843 0.194976 5.841134 13 6 0 1.149161 -0.682527 6.861248 14 6 0 1.033185 -0.384577 8.288066 15 6 0 1.079803 0.922015 8.815832 16 6 0 0.961931 1.145922 10.183461 17 6 0 0.794006 0.074145 11.066221 18 6 0 0.746008 -1.226540 10.562833 19 6 0 0.864371 -1.450519 9.192979 20 1 0 0.825756 -2.467078 8.807862 21 1 0 0.616444 -2.068785 11.237500 22 1 0 0.702337 0.253366 12.133942 23 1 0 1.001626 2.162766 10.565539 24 1 0 1.210963 1.769922 8.149943 25 1 0 1.109245 -1.743130 6.610016 26 1 0 1.326404 1.265459 6.042694 27 1 0 1.413644 -1.263763 4.254803 28 1 0 1.236213 1.743855 3.668817 29 1 0 1.158644 2.466953 1.454018 30 1 0 1.174726 2.067729 -0.984456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393072 0.000000 3 C 2.442541 1.408408 0.000000 4 C 2.789268 2.411994 1.409948 0.000000 5 C 2.412307 2.780639 2.437192 1.390823 0.000000 6 C 1.395520 2.416275 2.825880 2.421738 1.398634 7 H 2.158787 3.402716 3.912410 3.405783 2.160646 8 H 3.398937 3.867613 3.417132 2.146398 1.086984 9 H 3.875242 3.402919 2.166333 1.086085 2.141575 10 C 3.763002 2.471403 1.462203 2.529804 3.796747 11 C 4.962010 3.759245 2.528661 3.070050 4.457948 12 C 6.227675 4.929633 3.854319 4.512215 5.898720 13 C 7.412087 6.167874 4.988183 5.402229 6.784412 14 C 8.740599 7.445977 6.349779 6.848984 8.234404 15 C 9.122697 7.760873 6.849574 7.580306 8.966169 16 C 10.487868 9.118102 8.234938 8.966079 10.352715 17 C 11.433559 10.095620 9.095144 9.666869 11.053593 18 C 11.147603 9.870744 8.740218 9.121607 10.486781 19 C 9.870607 8.629063 7.445501 7.759716 9.116957 20 H 9.837197 8.678533 7.405293 7.521012 8.829418 21 H 12.015322 10.772706 9.591712 9.866074 11.206460 22 H 12.483942 11.136701 10.161963 10.751282 12.138237 23 H 10.908872 9.520582 8.762148 9.612463 10.985993 24 H 8.467862 7.082718 6.313174 7.204027 8.566171 25 H 7.522337 6.391826 5.089422 5.213294 6.546578 26 H 6.343742 4.972530 4.145783 5.068963 6.415795 27 H 5.193935 4.184869 2.801624 2.804847 4.158187 28 H 4.002847 2.610899 2.160356 3.459703 4.597534 29 H 2.150637 1.087755 2.156377 3.398630 3.868392 30 H 1.086895 2.150314 3.421924 3.876143 3.400711 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157790 2.488988 0.000000 9 H 3.399121 4.293067 2.456192 0.000000 10 C 4.287216 5.373688 4.673265 2.771274 0.000000 11 C 5.250811 6.321286 5.126426 2.796240 1.354006 12 C 6.643354 7.722544 6.560998 4.188774 2.467124 13 C 7.684245 8.742103 7.299719 4.850246 3.702978 14 C 9.095059 10.161864 8.761317 6.312147 4.988365 15 C 9.667459 10.751880 9.612244 7.203580 5.402881 16 C 11.054139 12.138795 10.985649 8.565605 6.785003 17 C 11.876228 12.950307 11.584369 9.134603 7.684500 18 C 11.432990 12.483331 10.907384 8.466268 7.411989 19 C 10.094957 11.135998 9.519073 7.081067 6.167696 20 H 9.911114 10.915241 9.115961 6.730227 6.257130 21 H 12.219467 13.250694 11.549786 9.137393 8.313528 22 H 12.950322 14.026066 12.670225 10.220416 8.742369 23 H 11.585299 12.671191 11.685361 9.304884 7.300516 24 H 9.135688 10.221524 9.305154 6.974776 4.851240 25 H 7.595600 8.611100 6.911948 4.479500 4.010440 26 H 6.969448 8.055614 7.192999 4.941573 2.683838 27 H 5.189981 6.205962 4.622123 2.169519 2.120330 28 H 4.822720 5.887622 5.559995 3.837255 1.090668 29 H 3.399832 4.298691 4.955368 4.305129 2.660490 30 H 2.157087 2.490647 4.301844 4.962134 4.621377 11 12 13 14 15 11 C 0.000000 12 C 1.443090 0.000000 13 C 2.466999 1.354012 0.000000 14 C 3.854270 2.528728 1.462202 0.000000 15 C 4.512341 3.070151 2.529775 1.409927 0.000000 16 C 5.898835 4.458059 3.796759 2.437217 1.390841 17 C 6.643350 5.250905 4.287247 2.825912 2.421738 18 C 6.227517 4.962044 3.763006 2.442526 2.789215 19 C 4.929439 3.759275 2.471414 1.408402 2.411963 20 H 4.942256 4.014071 2.660549 2.156392 3.398611 21 H 7.078715 5.891724 4.621372 3.421898 3.876088 22 H 7.722544 6.321380 5.373718 3.912440 3.405793 23 H 6.561161 5.126513 4.673246 3.417138 2.146404 24 H 4.188940 2.796239 2.771112 2.166229 1.086074 25 H 2.668354 2.093743 1.090683 2.160394 3.459695 26 H 2.158153 1.089618 2.120400 2.801838 2.805184 27 H 1.089609 2.158081 2.683531 4.145470 5.068733 28 H 2.093813 2.668715 4.010801 5.090080 5.214561 29 H 4.014033 4.942530 6.257591 7.406158 7.522589 30 H 5.891713 7.078951 8.313822 9.592367 9.867488 16 17 18 19 20 16 C 0.000000 17 C 1.398632 0.000000 18 C 2.412286 1.395523 0.000000 19 C 2.780662 2.416317 1.393081 0.000000 20 H 3.868409 3.399854 2.150632 1.087750 0.000000 21 H 3.400691 2.157084 1.086894 2.150299 2.470949 22 H 2.160653 1.086531 2.158798 3.402755 4.298704 23 H 1.086982 2.157805 3.398932 3.867633 4.955382 24 H 2.141631 3.399145 3.875177 3.402835 4.305045 25 H 4.597590 4.822824 4.002945 2.610993 2.331308 26 H 4.158495 5.190231 5.194090 4.185010 4.672113 27 H 6.415575 6.969172 6.343371 4.972138 4.745938 28 H 6.547774 7.596385 7.522699 6.392078 6.656592 29 H 8.831024 9.912262 9.837818 8.678980 8.861969 30 H 11.207916 12.220398 12.015652 10.772863 10.797025 21 22 23 24 25 21 H 0.000000 22 H 2.490656 0.000000 23 H 4.301850 2.489029 0.000000 24 H 4.962068 4.293120 2.456268 0.000000 25 H 4.665031 5.887727 5.560015 3.837089 0.000000 26 H 6.213472 6.206213 4.622420 2.169863 3.069303 27 H 7.074012 8.055337 7.192791 4.941299 2.422700 28 H 8.497370 8.611906 6.913414 4.481274 4.563533 29 H 10.797380 10.916453 9.117949 6.732310 6.656692 30 H 12.915054 13.251695 11.551683 9.139325 8.497231 26 27 28 29 30 26 H 0.000000 27 H 3.098569 0.000000 28 H 2.423281 3.069304 0.000000 29 H 4.746333 4.672008 2.331141 0.000000 30 H 7.074425 6.213353 4.664935 2.470991 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5572790 0.1443034 0.1367890 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0786262307 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000041 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116893614 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000515 -0.000003475 -0.000001657 2 6 -0.000001444 -0.000002402 0.000001697 3 6 0.000001154 -0.000002265 -0.000002812 4 6 0.000000854 -0.000001190 -0.000000877 5 6 0.000001505 -0.000002585 0.000002306 6 6 -0.000000056 -0.000001459 0.000000037 7 1 0.000000847 -0.000003629 0.000000227 8 1 0.000002293 -0.000002240 0.000000564 9 1 0.000001432 -0.000001314 0.000000158 10 6 0.002419062 0.000221573 0.000052839 11 6 -0.002423590 -0.000451144 0.000012430 12 6 -0.002410800 0.000440082 -0.000235141 13 6 0.002416485 -0.000208755 0.000168159 14 6 -0.000000353 0.000001782 0.000002284 15 6 -0.000001862 0.000001248 0.000001443 16 6 -0.000001273 0.000002870 -0.000002714 17 6 0.000000035 0.000000199 0.000000183 18 6 0.000000715 0.000004046 0.000003341 19 6 0.000002269 0.000002639 -0.000002471 20 1 0.000001897 0.000001702 0.000001463 21 1 0.000001387 0.000002459 0.000000964 22 1 -0.000000886 0.000002884 -0.000000240 23 1 -0.000002086 0.000002571 -0.000001235 24 1 -0.000002005 0.000001453 0.000001852 25 1 0.000000371 0.000000641 0.000000947 26 1 -0.000001796 0.000000129 -0.000001062 27 1 0.000001325 -0.000000231 0.000000176 28 1 -0.000001707 -0.000000738 -0.000000972 29 1 -0.000001861 -0.000001852 -0.000001112 30 1 -0.000001396 -0.000002999 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423590 RMS 0.000515899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002541307 RMS 0.000299056 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-08 DEPred=-2.80D-08 R= 8.70D-01 Trust test= 8.70D-01 RLast= 5.19D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00171 0.01664 0.01785 0.01879 Eigenvalues --- 0.01999 0.02024 0.02056 0.02074 0.02108 Eigenvalues --- 0.02140 0.02148 0.02166 0.02171 0.02288 Eigenvalues --- 0.02317 0.02351 0.02422 0.02528 0.02568 Eigenvalues --- 0.02606 0.02643 0.02714 0.02735 0.02844 Eigenvalues --- 0.02891 0.12000 0.12253 0.12705 0.13400 Eigenvalues --- 0.13938 0.14589 0.14981 0.15576 0.15645 Eigenvalues --- 0.15813 0.15919 0.15961 0.15999 0.16009 Eigenvalues --- 0.16985 0.17517 0.20374 0.20999 0.21690 Eigenvalues --- 0.21808 0.21961 0.22391 0.22563 0.23595 Eigenvalues --- 0.24456 0.26671 0.33387 0.33931 0.34615 Eigenvalues --- 0.34853 0.34989 0.35053 0.35077 0.35127 Eigenvalues --- 0.35150 0.35176 0.35184 0.35214 0.35219 Eigenvalues --- 0.35247 0.35419 0.35531 0.36603 0.38408 Eigenvalues --- 0.39551 0.41780 0.42134 0.42305 0.42738 Eigenvalues --- 0.44563 0.45414 0.45824 0.46943 0.47452 Eigenvalues --- 0.48591 0.56745 0.585441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.16285475D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86417 0.13583 Iteration 1 RMS(Cart)= 0.00040757 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63253 R2 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66151 0.00000 0.00000 -0.00001 0.00000 2.66150 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66441 0.00000 0.00000 0.00000 0.00000 2.66441 R7 2.76316 0.00000 0.00000 0.00001 0.00000 2.76317 R8 2.62828 0.00000 0.00000 0.00000 0.00000 2.62827 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55870 -0.00001 0.00000 -0.00002 -0.00001 2.55869 R14 2.06106 0.00000 0.00000 0.00000 0.00000 2.06107 R15 2.72704 0.00000 -0.00001 0.00001 0.00001 2.72705 R16 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R17 2.55871 0.00000 0.00001 -0.00001 -0.00001 2.55870 R18 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R19 2.76316 0.00000 0.00000 0.00001 0.00001 2.76317 R20 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R21 2.66438 0.00000 0.00000 0.00000 0.00000 2.66438 R22 2.66149 0.00000 0.00000 0.00000 0.00000 2.66149 R23 2.62831 0.00000 0.00000 0.00000 0.00000 2.62830 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R25 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63716 0.00000 0.00000 0.00000 -0.00001 2.63715 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63254 0.00000 0.00000 0.00000 0.00000 2.63255 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A2 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09723 A4 2.11802 0.00000 0.00000 0.00000 0.00000 2.11802 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A8 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07398 A9 2.15494 0.00000 0.00000 0.00001 0.00001 2.15495 A10 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A11 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A12 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09366 0.00000 0.00000 0.00000 0.00000 2.09365 A16 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A18 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A19 2.22921 0.00000 0.00000 0.00001 0.00001 2.22922 A20 2.00422 0.00000 0.00000 -0.00001 -0.00001 2.00421 A21 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 A22 2.15977 0.00002 0.00001 -0.00001 0.00000 2.15977 A23 2.09435 0.00006 0.00001 -0.00001 -0.00001 2.09434 A24 2.02776 -0.00002 -0.00002 0.00002 0.00001 2.02776 A25 2.15957 0.00002 0.00000 -0.00001 0.00000 2.15956 A26 2.02785 -0.00002 -0.00002 0.00002 0.00000 2.02785 A27 2.09444 0.00006 0.00001 -0.00001 0.00001 2.09445 A28 2.22931 0.00001 0.00001 0.00003 0.00005 2.22935 A29 2.04962 0.00000 -0.00001 -0.00001 -0.00002 2.04960 A30 2.00426 0.00000 -0.00001 -0.00002 -0.00003 2.00423 A31 2.15493 0.00001 0.00001 0.00003 0.00003 2.15496 A32 2.07402 -0.00001 0.00000 -0.00002 -0.00002 2.07399 A33 2.05424 0.00000 0.00000 -0.00001 -0.00001 2.05423 A34 2.11117 0.00000 0.00000 0.00000 0.00000 2.11118 A35 2.09206 0.00000 0.00000 0.00001 0.00001 2.09208 A36 2.07994 0.00000 0.00000 -0.00002 -0.00002 2.07993 A37 2.10300 0.00000 0.00000 0.00000 0.00000 2.10301 A38 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A39 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11799 0.00000 0.00000 0.00001 0.00001 2.11800 A47 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A48 2.08908 0.00000 0.00000 0.00000 -0.00001 2.08907 D1 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D2 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D3 -3.14152 0.00000 0.00001 0.00001 0.00001 -3.14151 D4 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D5 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D6 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D7 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D8 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D9 0.00041 0.00000 -0.00002 -0.00001 -0.00003 0.00038 D10 -3.14043 0.00000 -0.00001 -0.00001 -0.00002 -3.14045 D11 -3.14133 0.00000 -0.00001 0.00000 -0.00001 -3.14134 D12 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D13 -0.00013 0.00000 0.00002 0.00001 0.00003 -0.00010 D14 3.14024 0.00000 0.00004 0.00001 0.00004 3.14029 D15 3.14067 0.00000 0.00001 0.00001 0.00002 3.14069 D16 -0.00215 0.00000 0.00003 0.00001 0.00004 -0.00211 D17 3.13158 0.00000 0.00021 0.00002 0.00024 3.13182 D18 -0.01273 0.00000 0.00019 0.00000 0.00020 -0.01253 D19 -0.00920 0.00000 0.00022 0.00002 0.00024 -0.00896 D20 3.12967 0.00000 0.00020 0.00000 0.00020 3.12988 D21 -0.00018 0.00000 -0.00001 -0.00001 -0.00001 -0.00019 D22 3.14120 0.00000 0.00000 -0.00001 0.00000 3.14120 D23 -3.14056 0.00000 -0.00003 0.00000 -0.00003 -3.14059 D24 0.00083 0.00000 -0.00002 0.00000 -0.00002 0.00080 D25 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14117 0.00000 -0.00001 0.00000 -0.00001 -3.14118 D28 0.00022 0.00000 -0.00001 0.00000 -0.00001 0.00021 D29 -3.10627 -0.00065 0.00003 -0.00007 -0.00004 -3.10631 D30 -0.02187 0.00064 0.00002 -0.00002 0.00000 -0.02188 D31 0.03810 -0.00065 0.00005 -0.00005 0.00000 0.03810 D32 3.12249 0.00065 0.00004 0.00000 0.00004 3.12253 D33 2.95310 0.00254 0.00000 0.00000 0.00000 2.95310 D34 -0.13320 0.00129 0.00001 -0.00003 -0.00002 -0.13322 D35 -0.13330 0.00129 0.00001 -0.00005 -0.00003 -0.13333 D36 3.06359 0.00005 0.00003 -0.00008 -0.00005 3.06354 D37 -3.10636 -0.00065 0.00003 -0.00005 -0.00002 -3.10638 D38 0.03760 -0.00065 0.00006 -0.00002 0.00003 0.03763 D39 -0.02207 0.00064 0.00002 -0.00001 0.00000 -0.02207 D40 3.12189 0.00064 0.00004 0.00001 0.00005 3.12194 D41 -0.01282 0.00000 0.00029 0.00021 0.00050 -0.01232 D42 3.12767 0.00000 0.00028 0.00023 0.00050 3.12818 D43 3.12646 0.00000 0.00027 0.00019 0.00045 3.12691 D44 -0.01623 0.00000 0.00025 0.00020 0.00046 -0.01578 D45 3.13985 0.00000 0.00000 0.00003 0.00004 3.13989 D46 -0.00336 0.00000 0.00003 0.00004 0.00007 -0.00329 D47 -0.00066 0.00000 0.00002 0.00002 0.00004 -0.00062 D48 3.13932 0.00000 0.00004 0.00002 0.00007 3.13939 D49 -3.13967 0.00000 -0.00001 -0.00003 -0.00004 -3.13971 D50 0.00119 0.00000 0.00000 -0.00002 -0.00002 0.00117 D51 0.00089 0.00000 -0.00002 -0.00002 -0.00004 0.00085 D52 -3.14143 0.00000 -0.00001 0.00000 -0.00002 -3.14145 D53 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 D54 3.14097 0.00000 0.00000 0.00000 0.00000 3.14098 D55 -3.14001 0.00000 -0.00003 -0.00001 -0.00005 -3.14006 D56 0.00099 0.00000 -0.00002 -0.00001 -0.00003 0.00096 D57 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00048 D58 3.14157 0.00000 0.00001 0.00001 0.00001 3.14158 D59 -3.14050 0.00000 -0.00001 -0.00001 -0.00003 -3.14053 D60 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D61 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00025 D62 3.14105 0.00000 0.00001 0.00001 0.00002 3.14107 D63 -3.14134 0.00000 -0.00001 -0.00001 -0.00001 -3.14135 D64 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D65 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D66 -3.14130 0.00000 0.00000 -0.00001 -0.00001 -3.14130 D67 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D68 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001827 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-6.312533D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242473 1.225817 -0.300392 2 6 0 1.233524 1.450292 1.074448 3 6 0 1.318676 0.384764 1.991512 4 6 0 1.414150 -0.922039 1.470837 5 6 0 1.423437 -1.146428 0.098266 6 6 0 1.337609 -0.075009 -0.796650 7 1 0 1.345187 -0.254651 -1.868202 8 1 0 1.498267 -2.163405 -0.278153 9 1 0 1.482835 -1.769791 2.146247 10 6 0 1.303021 0.683388 3.422813 11 6 0 1.363933 -0.193420 4.452772 12 6 0 1.299794 0.195034 5.841118 13 6 0 1.149014 -0.682430 6.861244 14 6 0 1.033092 -0.384507 8.288076 15 6 0 1.079290 0.922092 8.815863 16 6 0 0.961534 1.145927 10.183512 17 6 0 0.794133 0.074071 11.066280 18 6 0 0.746528 -1.226617 10.562872 19 6 0 0.864774 -1.450521 9.192994 20 1 0 0.826472 -2.467088 8.807864 21 1 0 0.617358 -2.068924 11.237537 22 1 0 0.702540 0.253242 12.134015 23 1 0 1.000895 2.162779 10.565602 24 1 0 1.209997 1.770074 8.149983 25 1 0 1.109005 -1.743030 6.610013 26 1 0 1.326502 1.265518 6.042655 27 1 0 1.413445 -1.263750 4.254810 28 1 0 1.236342 1.743869 3.668766 29 1 0 1.159349 2.466983 1.453986 30 1 0 1.175502 2.067761 -0.984487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 C 2.442540 1.408406 0.000000 4 C 2.789267 2.411992 1.409948 0.000000 5 C 2.412307 2.780639 2.437191 1.390822 0.000000 6 C 1.395518 2.416275 2.825879 2.421738 1.398635 7 H 2.158788 3.402718 3.912409 3.405781 2.160645 8 H 3.398934 3.867613 3.417133 2.146400 1.086984 9 H 3.875240 3.402917 2.166333 1.086085 2.141573 10 C 3.762998 2.471395 1.462205 2.529814 3.796753 11 C 4.962011 3.759237 2.528664 3.070072 4.457969 12 C 6.227676 4.929626 3.854325 4.512238 5.898742 13 C 7.412097 6.167873 4.988184 5.402241 6.784429 14 C 8.740639 7.446012 6.349807 6.849007 8.234432 15 C 9.122773 7.760947 6.849657 7.580393 8.966254 16 C 10.487972 9.118205 8.235034 8.966162 10.352798 17 C 11.433667 10.095729 9.095223 9.666912 11.053640 18 C 11.147686 9.870826 8.740258 9.121601 10.486783 19 C 9.870654 8.629107 7.445512 7.759692 9.116943 20 H 9.837222 8.678553 7.405267 7.520938 8.829361 21 H 12.015402 10.772786 9.591736 9.866035 11.206431 22 H 12.484066 11.136826 10.162051 10.751328 12.138287 23 H 10.908991 9.520702 8.762268 9.612577 10.986105 24 H 8.467946 7.082797 6.313293 7.204176 8.566311 25 H 7.522338 6.391815 5.089403 5.213279 6.546575 26 H 6.343728 4.972512 4.145787 5.068986 6.415812 27 H 5.193943 4.184866 2.801624 2.804866 4.158211 28 H 4.002828 2.610878 2.160353 3.459707 4.597531 29 H 2.150638 1.087755 2.156376 3.398629 3.868392 30 H 1.086895 2.150314 3.421922 3.876141 3.400711 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157788 2.488983 0.000000 9 H 3.399120 4.293064 2.456193 0.000000 10 C 4.287217 5.373689 4.673275 2.771289 0.000000 11 C 5.250823 6.321298 5.126455 2.796273 1.354000 12 C 6.643366 7.722558 6.561030 4.188809 2.467124 13 C 7.684261 8.742123 7.299744 4.850257 3.702970 14 C 9.095095 10.161902 8.761344 6.312158 4.988391 15 C 9.667540 10.751961 9.612334 7.203670 5.402964 16 C 11.054233 12.138889 10.985727 8.565676 6.785102 17 C 11.876307 12.950388 11.584397 9.134611 7.684583 18 C 11.433036 12.483378 10.907361 8.466213 7.412034 19 C 10.094978 11.136021 9.519041 7.081001 6.167707 20 H 9.911104 10.915234 9.115879 6.730095 6.257106 21 H 12.219497 13.250725 11.549720 9.137291 8.313559 22 H 12.950411 14.026155 12.670252 10.220422 8.742462 23 H 11.585415 12.671306 11.685473 9.304994 7.300638 24 H 9.135801 10.221635 9.305313 6.974951 4.851358 25 H 7.595605 8.611109 6.911952 4.479473 4.010410 26 H 6.969450 8.055615 7.193027 4.941614 2.683841 27 H 5.190000 6.205982 4.622156 2.169546 2.120320 28 H 4.822708 5.887609 5.559997 3.837269 1.090669 29 H 3.399832 4.298692 4.955367 4.305128 2.660476 30 H 2.157086 2.490650 4.301843 4.962132 4.621369 11 12 13 14 15 11 C 0.000000 12 C 1.443092 0.000000 13 C 2.466994 1.354007 0.000000 14 C 3.854287 2.528755 1.462205 0.000000 15 C 4.512422 3.070235 2.529800 1.409927 0.000000 16 C 5.898911 4.458139 3.796775 2.437217 1.390839 17 C 6.643396 5.250965 4.287255 2.825918 2.421741 18 C 6.227521 4.962072 3.763002 2.442533 2.789215 19 C 4.929419 3.759277 2.471399 1.408401 2.411958 20 H 4.942192 4.014039 2.660520 2.156389 3.398606 21 H 7.078695 5.891737 4.621359 3.421902 3.876089 22 H 7.722593 6.321444 5.373726 3.912446 3.405794 23 H 6.561262 5.126608 4.673266 3.417137 2.146401 24 H 4.189078 2.796368 2.771162 2.166237 1.086072 25 H 2.668328 2.093727 1.090684 2.160380 3.459701 26 H 2.158155 1.089618 2.120399 2.801890 2.805305 27 H 1.089609 2.158088 2.683535 4.145476 5.068804 28 H 2.093807 2.668713 4.010794 5.090119 5.214651 29 H 4.014015 4.942510 6.257584 7.406195 7.522655 30 H 5.891708 7.078944 8.313829 9.592410 9.867557 16 17 18 19 20 16 C 0.000000 17 C 1.398634 0.000000 18 C 2.412282 1.395520 0.000000 19 C 2.780653 2.416314 1.393084 0.000000 20 H 3.868401 3.399849 2.150630 1.087750 0.000000 21 H 3.400690 2.157084 1.086894 2.150300 2.470945 22 H 2.160654 1.086531 2.158797 3.402754 4.298701 23 H 1.086982 2.157806 3.398928 3.867624 4.955374 24 H 2.141619 3.399140 3.875176 3.402835 4.305048 25 H 4.597577 4.822791 4.002895 2.610938 2.331230 26 H 4.158629 5.190353 5.194176 4.185056 4.672126 27 H 6.415628 6.969178 6.343328 4.972081 4.745826 28 H 6.547898 7.596511 7.522792 6.392126 6.656611 29 H 8.831135 9.912396 9.837932 8.679047 8.862020 30 H 11.208022 12.220525 12.015759 10.772928 10.797075 21 22 23 24 25 21 H 0.000000 22 H 2.490659 0.000000 23 H 4.301849 2.489029 0.000000 24 H 4.962068 4.293111 2.456248 0.000000 25 H 4.664965 5.887691 5.560010 3.837135 0.000000 26 H 6.213549 6.206343 4.622569 2.170019 3.069294 27 H 7.073933 8.055341 7.192871 4.941443 2.422680 28 H 8.497459 8.612047 6.913557 4.481371 4.563509 29 H 10.797503 10.916609 9.118070 6.732357 6.656678 30 H 12.915168 13.251841 11.551800 9.139385 8.497234 26 27 28 29 30 26 H 0.000000 27 H 3.098573 0.000000 28 H 2.423282 3.069297 0.000000 29 H 4.746298 4.671996 2.331110 0.000000 30 H 7.074400 6.213358 4.664909 2.470990 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5573457 0.1443020 0.1367871 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0770509916 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000004 -0.000024 -0.000003 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116893620 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000740 -0.000002576 -0.000000793 2 6 -0.000000978 -0.000001923 -0.000000754 3 6 -0.000000387 -0.000002003 -0.000000860 4 6 0.000001296 -0.000001453 0.000000849 5 6 0.000001092 -0.000002194 0.000000857 6 6 0.000000441 -0.000002443 0.000000045 7 1 0.000000707 -0.000003342 0.000000178 8 1 0.000002203 -0.000002350 0.000001031 9 1 0.000001754 -0.000001261 0.000000657 10 6 0.002419934 0.000225400 0.000048940 11 6 -0.002422685 -0.000454886 0.000015257 12 6 -0.002412624 0.000445029 -0.000236244 13 6 0.002415946 -0.000214690 0.000171756 14 6 0.000000155 0.000001581 0.000001206 15 6 -0.000000859 0.000001487 -0.000001039 16 6 -0.000001379 0.000002273 0.000000162 17 6 -0.000000586 0.000002782 -0.000000400 18 6 0.000000738 0.000002514 0.000000764 19 6 0.000001267 0.000001541 -0.000000075 20 1 0.000001863 0.000001533 0.000001422 21 1 0.000001463 0.000002543 0.000000986 22 1 -0.000000557 0.000002911 -0.000000082 23 1 -0.000002217 0.000002579 -0.000001274 24 1 -0.000001823 0.000001456 -0.000001121 25 1 0.000001571 0.000000596 0.000000977 26 1 -0.000001471 0.000000959 -0.000000376 27 1 0.000000781 -0.000000342 0.000001276 28 1 -0.000001414 -0.000000886 -0.000001068 29 1 -0.000001979 -0.000001862 -0.000001221 30 1 -0.000001511 -0.000002973 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422685 RMS 0.000516107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541341 RMS 0.000299056 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 DE= -6.22D-09 DEPred=-6.31D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.08D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00146 0.00171 0.01708 0.01788 0.01879 Eigenvalues --- 0.02000 0.02024 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02148 0.02167 0.02172 0.02289 Eigenvalues --- 0.02311 0.02353 0.02424 0.02530 0.02561 Eigenvalues --- 0.02607 0.02640 0.02712 0.02735 0.02844 Eigenvalues --- 0.02891 0.11999 0.12231 0.12707 0.13399 Eigenvalues --- 0.13928 0.14593 0.14982 0.15576 0.15667 Eigenvalues --- 0.15813 0.15914 0.15958 0.15998 0.16009 Eigenvalues --- 0.16974 0.17510 0.20385 0.20993 0.21692 Eigenvalues --- 0.21803 0.21959 0.22384 0.22560 0.23594 Eigenvalues --- 0.24447 0.26654 0.33368 0.33928 0.34622 Eigenvalues --- 0.34853 0.34989 0.35054 0.35076 0.35124 Eigenvalues --- 0.35150 0.35176 0.35183 0.35214 0.35219 Eigenvalues --- 0.35246 0.35418 0.35528 0.36606 0.38388 Eigenvalues --- 0.39554 0.41780 0.42133 0.42306 0.42731 Eigenvalues --- 0.44547 0.45416 0.45828 0.46941 0.47452 Eigenvalues --- 0.48591 0.56742 0.584061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.15601917D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88227 0.10066 0.01707 Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00000 0.00000 2.63253 R2 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66150 0.00000 0.00000 0.00000 0.00000 2.66150 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66441 0.00000 0.00000 0.00000 0.00000 2.66441 R7 2.76317 0.00000 0.00000 0.00000 0.00000 2.76317 R8 2.62827 0.00000 0.00000 0.00000 0.00000 2.62827 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06106 R15 2.72705 0.00000 0.00000 0.00000 0.00000 2.72705 R16 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R17 2.55870 0.00000 0.00000 0.00000 0.00000 2.55870 R18 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R19 2.76317 0.00000 0.00000 0.00000 0.00000 2.76317 R20 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R21 2.66438 0.00000 0.00000 0.00000 0.00000 2.66438 R22 2.66149 0.00000 0.00000 0.00000 0.00000 2.66149 R23 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R24 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R25 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63255 0.00000 0.00000 0.00000 0.00000 2.63255 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A2 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A3 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A4 2.11802 0.00000 0.00000 0.00000 0.00000 2.11802 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A8 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A9 2.15495 0.00000 0.00000 0.00000 0.00000 2.15495 A10 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A11 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A12 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A16 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A18 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A19 2.22922 0.00000 0.00000 0.00000 0.00000 2.22922 A20 2.00421 0.00000 0.00000 0.00000 0.00000 2.00421 A21 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 A22 2.15977 0.00002 0.00000 0.00000 0.00000 2.15977 A23 2.09434 0.00006 0.00000 0.00000 0.00000 2.09434 A24 2.02776 -0.00002 0.00000 0.00000 -0.00001 2.02776 A25 2.15956 0.00002 0.00000 0.00000 0.00000 2.15957 A26 2.02785 -0.00002 0.00000 0.00000 0.00000 2.02785 A27 2.09445 0.00006 0.00000 0.00000 0.00000 2.09445 A28 2.22935 0.00000 0.00000 0.00000 0.00000 2.22935 A29 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A30 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A31 2.15496 0.00000 0.00000 0.00000 0.00000 2.15495 A32 2.07399 0.00000 0.00000 0.00000 0.00000 2.07400 A33 2.05423 0.00000 0.00000 0.00000 0.00000 2.05424 A34 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A35 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A36 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 A37 2.10301 0.00000 0.00000 0.00000 0.00000 2.10301 A38 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A39 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11800 0.00000 0.00000 0.00000 0.00000 2.11800 A47 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A48 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 D1 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D2 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D3 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D4 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D5 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D6 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D7 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D8 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D9 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D10 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D11 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D12 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D15 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D16 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D17 3.13182 0.00000 0.00000 0.00003 0.00003 3.13185 D18 -0.01253 0.00000 0.00000 0.00002 0.00002 -0.01250 D19 -0.00896 0.00000 0.00000 0.00003 0.00003 -0.00893 D20 3.12988 0.00000 0.00000 0.00002 0.00002 3.12990 D21 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D22 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D23 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D24 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D25 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14119 D28 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D29 -3.10631 -0.00065 0.00001 0.00000 0.00001 -3.10630 D30 -0.02188 0.00065 0.00000 0.00000 0.00000 -0.02188 D31 0.03810 -0.00065 0.00001 0.00001 0.00001 0.03811 D32 3.12253 0.00065 0.00000 0.00000 0.00000 3.12253 D33 2.95310 0.00254 0.00000 0.00000 0.00000 2.95310 D34 -0.13322 0.00129 0.00000 0.00001 0.00001 -0.13321 D35 -0.13333 0.00129 0.00001 0.00001 0.00001 -0.13332 D36 3.06354 0.00005 0.00001 0.00001 0.00002 3.06356 D37 -3.10638 -0.00065 0.00001 0.00000 0.00000 -3.10638 D38 0.03763 -0.00065 0.00000 0.00000 0.00000 0.03763 D39 -0.02207 0.00065 0.00000 -0.00001 0.00000 -0.02207 D40 3.12194 0.00065 0.00000 -0.00001 -0.00001 3.12193 D41 -0.01232 0.00000 -0.00002 -0.00001 -0.00004 -0.01236 D42 3.12818 0.00000 -0.00002 -0.00001 -0.00004 3.12814 D43 3.12691 0.00000 -0.00002 -0.00002 -0.00004 3.12687 D44 -0.01578 0.00000 -0.00002 -0.00002 -0.00004 -0.01582 D45 3.13989 0.00000 0.00000 0.00000 -0.00001 3.13988 D46 -0.00329 0.00000 0.00000 0.00000 -0.00001 -0.00329 D47 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D48 3.13939 0.00000 0.00000 0.00000 0.00000 3.13938 D49 -3.13971 0.00000 0.00000 0.00000 0.00001 -3.13970 D50 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D51 0.00085 0.00000 0.00000 0.00000 0.00000 0.00086 D52 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D53 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D54 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D55 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 D56 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D57 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D58 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D59 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14052 D60 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D61 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D62 3.14107 0.00000 0.00000 0.00000 0.00000 3.14106 D63 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D64 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D65 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D66 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D67 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D68 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.378499D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4622 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.354 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4431 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.354 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4622 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1055 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7323 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3536 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6961 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9504 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8304 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4696 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9591 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8736 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1673 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4943 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5483 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9574 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3875 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3511 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2614 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7247 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8327 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4424 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7457 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.9969 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 116.1822 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7339 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1875 -DE/DX = 0.0 ! ! A27 A(13,12,26) 120.0031 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.7325 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4334 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.834 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.47 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.831 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.699 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9615 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8673 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1712 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4935 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5472 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9594 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3856 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2625 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.352 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1079 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1618 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7303 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3526 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9525 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6949 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.021 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9862 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9951 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0038 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9847 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9778 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0108 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0217 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9344 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9855 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0585 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.9253 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9482 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.1208 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 179.44 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -0.7179 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -0.5134 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 179.3288 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.011 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9776 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9425 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0461 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.012 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9995 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9765 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.012 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.9785 -DE/DX = -0.0006 ! ! D30 D(3,10,11,27) -1.2534 -DE/DX = 0.0006 ! ! D31 D(28,10,11,12) 2.183 -DE/DX = -0.0006 ! ! D32 D(28,10,11,27) 178.908 -DE/DX = 0.0006 ! ! D33 D(10,11,12,13) 169.2 -DE/DX = 0.0025 ! ! D34 D(10,11,12,26) -7.6328 -DE/DX = 0.0013 ! ! D35 D(27,11,12,13) -7.6395 -DE/DX = 0.0013 ! ! D36 D(27,11,12,26) 175.5276 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -177.9825 -DE/DX = -0.0006 ! ! D38 D(11,12,13,25) 2.156 -DE/DX = -0.0006 ! ! D39 D(26,12,13,14) -1.2645 -DE/DX = 0.0006 ! ! D40 D(26,12,13,25) 178.8741 -DE/DX = 0.0006 ! ! D41 D(12,13,14,15) -0.7058 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 179.2315 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 179.1587 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -0.904 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.9024 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.1884 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0355 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.8737 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.892 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0672 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0489 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.9919 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0021 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9646 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.9119 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.0548 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0277 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9995 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.939 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0329 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0145 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9698 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9863 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.002 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0245 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9834 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9912 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01819574 RMS(Int)= 0.00369721 Iteration 2 RMS(Cart)= 0.00017846 RMS(Int)= 0.00369665 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00369665 Iteration 1 RMS(Cart)= 0.00925153 RMS(Int)= 0.00188138 Iteration 2 RMS(Cart)= 0.00470703 RMS(Int)= 0.00210340 Iteration 3 RMS(Cart)= 0.00239546 RMS(Int)= 0.00235668 Iteration 4 RMS(Cart)= 0.00121924 RMS(Int)= 0.00251097 Iteration 5 RMS(Cart)= 0.00062060 RMS(Int)= 0.00259478 Iteration 6 RMS(Cart)= 0.00031590 RMS(Int)= 0.00263866 Iteration 7 RMS(Cart)= 0.00016081 RMS(Int)= 0.00266129 Iteration 8 RMS(Cart)= 0.00008186 RMS(Int)= 0.00267289 Iteration 9 RMS(Cart)= 0.00004167 RMS(Int)= 0.00267881 Iteration 10 RMS(Cart)= 0.00002121 RMS(Int)= 0.00268183 Iteration 11 RMS(Cart)= 0.00001080 RMS(Int)= 0.00268337 Iteration 12 RMS(Cart)= 0.00000550 RMS(Int)= 0.00268415 Iteration 13 RMS(Cart)= 0.00000280 RMS(Int)= 0.00268455 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00268475 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291696 1.228332 -0.303832 2 6 0 1.260893 1.452513 1.070755 3 6 0 1.309411 0.385320 1.988615 4 6 0 1.390983 -0.922858 1.469015 5 6 0 1.422081 -1.146960 0.096704 6 6 0 1.372579 -0.073872 -0.799020 7 1 0 1.397106 -0.253296 -1.870367 8 1 0 1.485547 -2.165026 -0.278874 9 1 0 1.431540 -1.771936 2.145083 10 6 0 1.272183 0.683746 3.419573 11 6 0 1.297790 -0.194345 4.449971 12 6 0 1.233651 0.195686 5.837875 13 6 0 1.118040 -0.682920 6.861655 14 6 0 1.023625 -0.385099 8.290106 15 6 0 1.056102 0.922894 8.815472 16 6 0 0.960073 1.146527 10.184866 17 6 0 0.828732 0.073072 11.071844 18 6 0 0.795202 -1.229002 10.570874 19 6 0 0.891681 -1.452699 9.199242 20 1 0 0.864534 -2.470357 8.816037 21 1 0 0.694011 -2.072550 11.248806 22 1 0 0.754023 0.252088 12.140931 23 1 0 0.988215 2.164485 10.565012 24 1 0 1.158894 1.772155 8.146286 25 1 0 1.092540 -1.744444 6.612404 26 1 0 1.259838 1.266474 6.037866 27 1 0 1.346701 -1.264981 4.253511 28 1 0 1.220087 1.745201 3.664883 29 1 0 1.198014 2.470279 1.449463 30 1 0 1.252909 2.071573 -0.988556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393088 0.000000 3 C 2.442600 1.408447 0.000000 4 C 2.789348 2.412037 1.409953 0.000000 5 C 2.412352 2.780650 2.437192 1.390837 0.000000 6 C 1.395524 2.416275 2.825908 2.421797 1.398675 7 H 2.158788 3.402725 3.912449 3.405851 2.160700 8 H 3.398982 3.867629 3.417132 2.146402 1.086989 9 H 3.875352 3.402995 2.166369 1.086116 2.141621 10 C 3.763070 2.471452 1.462219 2.529816 3.796763 11 C 4.962125 3.759336 2.528720 3.070100 4.458010 12 C 6.228185 4.930090 3.854673 4.512519 5.899089 13 C 7.418035 6.173736 4.992423 5.404872 6.787661 14 C 8.748188 7.453332 6.354842 6.852111 8.238388 15 C 9.127459 7.765506 6.852674 7.582175 8.968565 16 C 10.494258 9.124207 8.238933 8.968506 10.355895 17 C 11.443556 10.105019 9.101297 9.670695 11.058673 18 C 11.159938 9.882290 8.747892 9.126473 10.493233 19 C 9.882122 8.639958 7.452916 7.764434 9.123102 20 H 9.850622 8.691110 7.413939 7.526661 8.836798 21 H 12.029817 10.786110 9.600572 9.871772 11.214107 22 H 12.494569 11.146602 10.168369 10.755278 12.143601 23 H 10.913305 9.524819 8.764883 9.614107 10.988147 24 H 8.468640 7.083482 6.313706 7.204367 8.566579 25 H 7.530696 6.399903 5.095327 5.217137 6.551331 26 H 6.341892 4.970594 4.144312 5.068014 6.414701 27 H 5.195094 4.185937 2.802612 2.805784 4.159165 28 H 4.002871 2.610906 2.160354 3.459708 4.597531 29 H 2.150640 1.087760 2.156421 3.398676 3.868408 30 H 1.086926 2.150363 3.422015 3.876253 3.400788 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 2.157833 2.489053 0.000000 9 H 3.399213 4.293168 2.456218 0.000000 10 C 4.287259 5.373743 4.673279 2.771299 0.000000 11 C 5.250907 6.321393 5.126481 2.796282 1.354039 12 C 6.643820 7.723036 6.561328 4.188962 2.467362 13 C 7.689063 8.747038 7.301976 4.850803 3.706679 14 C 9.101146 10.168189 8.764071 6.312767 4.992626 15 C 9.671203 10.755783 9.613886 7.203968 5.405517 16 C 11.059173 12.144099 10.987828 8.566086 6.788282 17 C 11.884225 12.958796 11.587894 9.135343 7.689397 18 C 11.442997 12.493949 10.911908 8.467210 7.418033 19 C 10.104339 11.145863 9.523380 7.081985 6.173634 20 H 9.922226 10.926949 9.121200 6.731338 6.263894 21 H 12.231325 13.263360 11.555193 9.138495 8.320358 22 H 12.958827 14.035150 12.673955 10.221188 8.747395 23 H 11.588753 12.674837 11.686824 9.305221 7.302775 24 H 9.136301 10.222159 9.305451 6.974909 4.851730 25 H 7.602529 8.618218 6.915277 4.480249 4.015290 26 H 6.967944 8.054110 7.192172 4.941171 2.682383 27 H 5.191096 6.207086 4.622972 2.170177 2.120977 28 H 4.822728 5.887641 5.559996 3.837285 1.090677 29 H 3.399831 4.298694 4.955389 4.305208 2.660552 30 H 2.157122 2.490662 4.301923 4.962274 4.621475 11 12 13 14 15 11 C 0.000000 12 C 1.443092 0.000000 13 C 2.467232 1.354046 0.000000 14 C 3.854632 2.528806 1.462219 0.000000 15 C 4.512675 3.070251 2.529798 1.409933 0.000000 16 C 5.899238 4.458170 3.796783 2.437218 1.390853 17 C 6.643849 5.251041 4.287297 2.825946 2.421799 18 C 6.228046 4.962182 3.763074 2.442590 2.789294 19 C 4.929904 3.759375 2.471459 1.408441 2.412003 20 H 4.942718 4.014160 2.660602 2.156435 3.398654 21 H 7.079291 5.891883 4.621468 3.421994 3.876198 22 H 7.723073 6.321530 5.373779 3.912486 3.405864 23 H 6.561527 5.126620 4.673266 3.417137 2.146403 24 H 4.189172 2.796356 2.771162 2.166270 1.086103 25 H 2.668529 2.093779 1.090692 2.160383 3.459701 26 H 2.157972 1.089619 2.121055 2.802869 2.806181 27 H 1.089610 2.157901 2.682070 4.143993 5.067814 28 H 2.093858 2.668909 4.015662 5.096025 5.218395 29 H 4.014129 4.942996 6.264255 7.414715 7.528123 30 H 5.891857 7.079512 8.320532 9.601114 9.873053 16 17 18 19 20 16 C 0.000000 17 C 1.398673 0.000000 18 C 2.412327 1.395526 0.000000 19 C 2.780668 2.416316 1.393098 0.000000 20 H 3.868420 3.399850 2.150633 1.087754 0.000000 21 H 3.400767 2.157118 1.086925 2.150350 2.470971 22 H 2.160710 1.086542 2.158797 3.402761 4.298702 23 H 1.086987 2.157851 3.398977 3.867644 4.955398 24 H 2.141669 3.399232 3.875285 3.402911 4.305127 25 H 4.597581 4.822817 4.002945 2.610975 2.331294 26 H 4.159550 5.191435 5.195329 4.186136 4.673157 27 H 6.414502 6.967665 6.341492 4.970165 4.743634 28 H 6.552572 7.603437 7.531209 6.400277 6.665713 29 H 8.838338 9.923366 9.851247 8.691529 8.876233 30 H 11.215473 12.232220 12.030117 10.786205 10.812493 21 22 23 24 25 21 H 0.000000 22 H 2.490668 0.000000 23 H 4.301930 2.489103 0.000000 24 H 4.962207 4.293217 2.456275 0.000000 25 H 4.665051 5.887728 5.560011 3.837143 0.000000 26 H 6.214752 6.207434 4.623338 2.170562 3.069806 27 H 7.071940 8.053829 7.191995 4.940968 2.420509 28 H 8.506931 8.619164 6.916744 4.481902 4.569658 29 H 10.812884 10.928175 9.123089 6.733228 6.665657 30 H 12.932098 13.264345 11.556973 9.140232 8.506604 26 27 28 29 30 26 H 0.000000 27 H 3.098343 0.000000 28 H 2.421117 3.069805 0.000000 29 H 4.744092 4.673003 2.331161 0.000000 30 H 7.072400 6.214552 4.664986 2.471015 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5700518 0.1441502 0.1365835 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9579499983 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003462 0.000511 -0.000158 Rot= 1.000000 -0.000027 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117151889 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014248 0.000007436 0.000009874 2 6 0.000012979 -0.000014180 -0.000002609 3 6 -0.000024424 0.000032442 0.000026118 4 6 0.000011723 -0.000016667 -0.000009511 5 6 0.000004287 0.000016672 -0.000004691 6 6 0.000001789 -0.000024327 0.000011285 7 1 -0.000001349 -0.000006189 0.000008950 8 1 0.000000062 0.000001569 -0.000000246 9 1 -0.000021754 0.000013979 -0.000008646 10 6 0.001637528 0.000088534 0.000001365 11 6 -0.000885573 -0.000193580 0.000276951 12 6 -0.000854890 0.000192216 -0.000354434 13 6 0.001632646 -0.000085080 0.000146692 14 6 -0.000023459 -0.000032153 -0.000028346 15 6 0.000013499 0.000012399 0.000011173 16 6 0.000000590 -0.000014681 -0.000000822 17 6 0.000000605 0.000024765 -0.000013481 18 6 0.000011594 -0.000003226 -0.000008561 19 6 0.000016444 0.000013000 0.000008385 20 1 -0.000002689 0.000004349 -0.000001038 21 1 0.000001696 0.000018902 -0.000012736 22 1 -0.000001528 0.000005405 -0.000008924 23 1 -0.000003634 -0.000001505 0.000000099 24 1 -0.000025898 -0.000012601 0.000007955 25 1 -0.000165287 0.000022244 -0.000020605 26 1 -0.000584698 -0.000005992 0.000010033 27 1 -0.000584858 0.000003750 -0.000063695 28 1 -0.000169055 -0.000022200 0.000007459 29 1 -0.000006628 -0.000005687 -0.000000812 30 1 -0.000003967 -0.000019595 0.000012820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637528 RMS 0.000296896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001496623 RMS 0.000187052 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.00171 0.01709 0.01787 0.01879 Eigenvalues --- 0.01999 0.02022 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02148 0.02167 0.02172 0.02289 Eigenvalues --- 0.02311 0.02353 0.02424 0.02530 0.02560 Eigenvalues --- 0.02607 0.02639 0.02713 0.02735 0.02843 Eigenvalues --- 0.02889 0.11998 0.12232 0.12709 0.13400 Eigenvalues --- 0.13928 0.14594 0.14984 0.15576 0.15666 Eigenvalues --- 0.15813 0.15914 0.15958 0.15998 0.16009 Eigenvalues --- 0.16972 0.17508 0.20384 0.20992 0.21692 Eigenvalues --- 0.21803 0.21959 0.22384 0.22560 0.23594 Eigenvalues --- 0.24446 0.26654 0.33369 0.33929 0.34622 Eigenvalues --- 0.34853 0.34989 0.35054 0.35076 0.35124 Eigenvalues --- 0.35150 0.35176 0.35183 0.35214 0.35219 Eigenvalues --- 0.35246 0.35418 0.35528 0.36607 0.38389 Eigenvalues --- 0.39555 0.41780 0.42133 0.42306 0.42731 Eigenvalues --- 0.44547 0.45416 0.45828 0.46941 0.47452 Eigenvalues --- 0.48591 0.56742 0.584061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.70042774D-05 EMin= 1.45521012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01142307 RMS(Int)= 0.00003663 Iteration 2 RMS(Cart)= 0.00006036 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00002 0.00000 -0.00004 -0.00004 2.63251 R2 2.63716 0.00000 0.00000 0.00001 0.00001 2.63717 R3 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R4 2.66158 -0.00003 0.00000 -0.00002 -0.00002 2.66155 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66443 0.00000 0.00000 0.00005 0.00005 2.66447 R7 2.76319 -0.00005 0.00000 -0.00025 -0.00025 2.76295 R8 2.62830 -0.00002 0.00000 -0.00005 -0.00005 2.62825 R9 2.05246 -0.00002 0.00000 -0.00005 -0.00005 2.05241 R10 2.64311 -0.00003 0.00000 -0.00007 -0.00007 2.64304 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R13 2.55876 -0.00002 0.00000 0.00019 0.00019 2.55895 R14 2.06108 -0.00001 0.00000 -0.00002 -0.00002 2.06107 R15 2.72705 -0.00023 0.00000 -0.00093 -0.00093 2.72612 R16 2.05906 -0.00002 0.00000 -0.00005 -0.00005 2.05901 R17 2.55878 -0.00002 0.00000 0.00018 0.00018 2.55896 R18 2.05908 -0.00002 0.00000 -0.00006 -0.00006 2.05902 R19 2.76319 -0.00005 0.00000 -0.00025 -0.00025 2.76294 R20 2.06111 -0.00001 0.00000 -0.00003 -0.00003 2.06108 R21 2.66439 0.00000 0.00000 0.00006 0.00006 2.66445 R22 2.66157 -0.00003 0.00000 -0.00001 -0.00001 2.66155 R23 2.62833 -0.00002 0.00000 -0.00007 -0.00007 2.62827 R24 2.05244 -0.00002 0.00000 -0.00005 -0.00005 2.05239 R25 2.64311 -0.00004 0.00000 -0.00006 -0.00006 2.64305 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63716 0.00000 0.00000 0.00001 0.00001 2.63717 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R29 2.63257 -0.00002 0.00000 -0.00006 -0.00006 2.63251 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09621 0.00001 0.00000 0.00006 0.00006 2.09627 A2 2.08974 0.00000 0.00000 -0.00003 -0.00003 2.08971 A3 2.09723 0.00000 0.00000 -0.00002 -0.00002 2.09721 A4 2.11804 -0.00001 0.00000 -0.00003 -0.00003 2.11801 A5 2.08907 0.00000 0.00000 0.00002 0.00002 2.08908 A6 2.07608 0.00000 0.00000 0.00001 0.00001 2.07609 A7 2.05426 0.00000 0.00000 -0.00005 -0.00005 2.05421 A8 2.07400 0.00001 0.00000 0.00013 0.00013 2.07413 A9 2.15493 -0.00001 0.00000 -0.00008 -0.00008 2.15484 A10 2.11111 0.00000 0.00000 0.00006 0.00006 2.11117 A11 2.09220 -0.00001 0.00000 -0.00007 -0.00007 2.09212 A12 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 A13 2.10304 0.00000 0.00000 -0.00003 -0.00003 2.10301 A14 2.08649 0.00000 0.00000 0.00002 0.00002 2.08650 A15 2.09366 0.00000 0.00000 0.00001 0.00001 2.09367 A16 2.08371 0.00000 0.00000 -0.00002 -0.00002 2.08369 A17 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 A18 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A19 2.22923 0.00001 0.00000 0.00004 0.00004 2.22927 A20 2.00418 0.00001 0.00000 0.00011 0.00011 2.00429 A21 2.04977 -0.00002 0.00000 -0.00015 -0.00015 2.04962 A22 2.16008 -0.00005 0.00000 -0.00013 -0.00016 2.15992 A23 2.09537 -0.00001 0.00000 -0.00051 -0.00054 2.09484 A24 2.02748 0.00008 0.00000 0.00038 0.00036 2.02783 A25 2.15987 -0.00003 0.00000 -0.00013 -0.00015 2.15972 A26 2.02757 0.00007 0.00000 0.00033 0.00031 2.02788 A27 2.09548 -0.00002 0.00000 -0.00047 -0.00049 2.09499 A28 2.22936 -0.00001 0.00000 0.00007 0.00007 2.22943 A29 2.04962 -0.00001 0.00000 -0.00014 -0.00014 2.04948 A30 2.00421 0.00002 0.00000 0.00007 0.00007 2.00427 A31 2.15493 -0.00002 0.00000 -0.00003 -0.00003 2.15490 A32 2.07401 0.00002 0.00000 0.00007 0.00007 2.07408 A33 2.05424 0.00000 0.00000 -0.00004 -0.00004 2.05420 A34 2.11115 0.00001 0.00000 0.00003 0.00003 2.11118 A35 2.09208 0.00000 0.00000 -0.00001 -0.00001 2.09207 A36 2.07995 0.00000 0.00000 -0.00002 -0.00002 2.07993 A37 2.10302 -0.00001 0.00000 0.00000 0.00000 2.10302 A38 2.08647 0.00001 0.00000 0.00003 0.00003 2.08650 A39 2.09369 0.00000 0.00000 -0.00003 -0.00003 2.09366 A40 2.08368 0.00000 0.00000 -0.00001 -0.00001 2.08367 A41 2.09899 0.00000 0.00000 -0.00002 -0.00002 2.09898 A42 2.10051 0.00000 0.00000 0.00002 0.00002 2.10054 A43 2.09626 0.00001 0.00000 0.00003 0.00003 2.09628 A44 2.09723 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08970 0.00000 0.00000 -0.00002 -0.00002 2.08968 A46 2.11802 -0.00001 0.00000 0.00000 0.00000 2.11802 A47 2.07612 0.00000 0.00000 -0.00003 -0.00003 2.07609 A48 2.08905 0.00001 0.00000 0.00003 0.00003 2.08908 D1 -0.00037 0.00000 0.00000 0.00019 0.00019 -0.00018 D2 3.14135 0.00000 0.00000 0.00002 0.00002 3.14137 D3 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14147 D4 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00007 D5 0.00007 0.00000 0.00000 0.00006 0.00006 0.00012 D6 -3.14133 0.00000 0.00000 -0.00013 -0.00013 -3.14146 D7 3.14121 0.00000 0.00000 0.00021 0.00021 3.14142 D8 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00016 D9 0.00038 0.00000 0.00000 -0.00035 -0.00035 0.00003 D10 -3.14045 -0.00001 0.00000 -0.00059 -0.00059 -3.14104 D11 -3.14134 0.00000 0.00000 -0.00018 -0.00018 -3.14152 D12 0.00102 -0.00001 0.00000 -0.00042 -0.00042 0.00060 D13 -0.00010 0.00000 0.00000 0.00028 0.00028 0.00018 D14 3.14029 0.00001 0.00000 0.00084 0.00084 3.14114 D15 3.14069 0.00001 0.00000 0.00053 0.00053 3.14122 D16 -0.00211 0.00002 0.00000 0.00110 0.00110 -0.00101 D17 3.13185 0.00000 0.00000 0.00526 0.00526 3.13711 D18 -0.01250 0.00006 0.00000 0.00601 0.00601 -0.00650 D19 -0.00893 -0.00001 0.00000 0.00500 0.00500 -0.00393 D20 3.12990 0.00005 0.00000 0.00575 0.00575 3.13565 D21 -0.00019 0.00000 0.00000 -0.00004 -0.00004 -0.00023 D22 3.14120 0.00000 0.00000 0.00015 0.00015 3.14136 D23 -3.14059 -0.00001 0.00000 -0.00061 -0.00061 -3.14120 D24 0.00080 -0.00001 0.00000 -0.00041 -0.00041 0.00039 D25 0.00021 0.00000 0.00000 -0.00013 -0.00013 0.00008 D26 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D27 -3.14119 0.00000 0.00000 -0.00032 -0.00032 -3.14151 D28 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00007 D29 -3.12227 -0.00030 0.00000 0.00460 0.00459 -3.11768 D30 -0.00591 0.00023 0.00000 -0.00859 -0.00859 -0.01449 D31 0.02214 -0.00036 0.00000 0.00383 0.00383 0.02597 D32 3.13851 0.00016 0.00000 -0.00935 -0.00935 3.12916 D33 3.01593 0.00150 0.00000 0.00000 0.00000 3.01593 D34 -0.10122 0.00099 0.00000 0.01262 0.01262 -0.08860 D35 -0.10134 0.00099 0.00000 0.01273 0.01273 -0.08861 D36 3.06470 0.00049 0.00000 0.02535 0.02535 3.09005 D37 -3.12235 -0.00029 0.00000 0.00495 0.00495 -3.11740 D38 0.02166 -0.00036 0.00000 0.00426 0.00425 0.02591 D39 -0.00610 0.00023 0.00000 -0.00813 -0.00813 -0.01423 D40 3.13791 0.00016 0.00000 -0.00882 -0.00882 3.12909 D41 -0.01236 -0.00001 0.00000 0.00729 0.00729 -0.00507 D42 3.12814 0.00000 0.00000 0.00733 0.00733 3.13546 D43 3.12687 0.00006 0.00000 0.00797 0.00797 3.13484 D44 -0.01582 0.00006 0.00000 0.00800 0.00800 -0.00781 D45 3.13988 0.00001 0.00000 0.00032 0.00032 3.14021 D46 -0.00329 0.00002 0.00000 0.00119 0.00119 -0.00211 D47 -0.00062 0.00000 0.00000 0.00029 0.00029 -0.00034 D48 3.13938 0.00001 0.00000 0.00115 0.00115 3.14054 D49 -3.13970 -0.00001 0.00000 -0.00045 -0.00045 -3.14015 D50 0.00117 -0.00001 0.00000 -0.00023 -0.00023 0.00094 D51 0.00086 0.00000 0.00000 -0.00041 -0.00041 0.00045 D52 -3.14145 0.00000 0.00000 -0.00020 -0.00020 3.14153 D53 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D54 3.14098 0.00000 0.00000 0.00027 0.00027 3.14124 D55 -3.14005 -0.00001 0.00000 -0.00087 -0.00087 -3.14092 D56 0.00096 -0.00001 0.00000 -0.00059 -0.00059 0.00037 D57 0.00048 0.00000 0.00000 -0.00015 -0.00015 0.00033 D58 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14150 D59 -3.14052 0.00000 0.00000 -0.00043 -0.00043 -3.14096 D60 0.00057 0.00000 0.00000 -0.00018 -0.00018 0.00039 D61 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D62 3.14106 0.00000 0.00000 0.00018 0.00018 3.14124 D63 -3.14135 0.00000 0.00000 -0.00022 -0.00022 -3.14157 D64 -0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00011 D65 -0.00043 0.00000 0.00000 0.00026 0.00026 -0.00017 D66 -3.14130 0.00000 0.00000 0.00004 0.00004 -3.14126 D67 3.14144 0.00000 0.00000 0.00011 0.00011 3.14155 D68 0.00057 0.00000 0.00000 -0.00010 -0.00010 0.00046 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.048870 0.001800 NO RMS Displacement 0.011423 0.001200 NO Predicted change in Energy=-1.353698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299014 1.228908 -0.303027 2 6 0 1.272475 1.453238 1.071600 3 6 0 1.312522 0.385543 1.989265 4 6 0 1.380666 -0.923296 1.469330 5 6 0 1.407418 -1.147538 0.096976 6 6 0 1.366771 -0.073934 -0.798521 7 1 0 1.387805 -0.253440 -1.869915 8 1 0 1.460334 -2.166123 -0.278813 9 1 0 1.413588 -1.772791 2.145245 10 6 0 1.281110 0.683960 3.420230 11 6 0 1.305946 -0.194371 4.450576 12 6 0 1.242409 0.195613 5.838011 13 6 0 1.126001 -0.683077 6.861758 14 6 0 1.026364 -0.385237 8.289716 15 6 0 1.045137 0.923419 8.814185 16 6 0 0.945093 1.147098 10.183249 17 6 0 0.823262 0.073071 11.070841 18 6 0 0.803146 -1.229633 10.570779 19 6 0 0.903497 -1.453386 9.199467 20 1 0 0.886783 -2.471533 8.816965 21 1 0 0.709284 -2.073615 11.249179 22 1 0 0.745280 0.252144 12.139671 23 1 0 0.962355 2.165563 10.562674 24 1 0 1.139542 1.773193 8.144458 25 1 0 1.103490 -1.744660 6.612544 26 1 0 1.257396 1.266650 6.037639 27 1 0 1.341294 -1.265361 4.253290 28 1 0 1.233855 1.745549 3.665901 29 1 0 1.219825 2.471510 1.450504 30 1 0 1.267016 2.072537 -0.987578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.442550 1.408434 0.000000 4 C 2.789247 2.412013 1.409977 0.000000 5 C 2.412312 2.780672 2.437232 1.390812 0.000000 6 C 1.395530 2.416299 2.825918 2.421726 1.398638 7 H 2.158791 3.402729 3.912446 3.405777 2.160660 8 H 3.398948 3.867646 3.417167 2.146386 1.086984 9 H 3.875224 3.402924 2.166322 1.086087 2.141585 10 C 3.762969 2.471422 1.462088 2.529663 3.796624 11 C 4.962108 3.759417 2.528715 3.069974 4.457876 12 C 6.227620 4.929624 3.854067 4.511811 5.898370 13 C 7.417531 6.173429 4.991786 5.403780 6.786546 14 C 8.747287 7.452634 6.353870 6.850744 8.236947 15 C 9.125860 7.764020 6.851302 7.580886 8.967154 16 C 10.492566 9.122667 8.237496 8.967086 10.354323 17 C 11.442341 10.104032 9.100112 9.669149 11.056982 18 C 11.159300 9.881927 8.747036 9.124897 10.491542 19 C 9.881727 8.639840 7.452246 7.762970 9.121559 20 H 9.850759 8.691563 7.413610 7.525204 8.835284 21 H 12.029460 10.786055 9.599863 9.870128 11.212344 22 H 12.493255 11.145526 10.167119 10.753676 12.141831 23 H 10.911192 9.522818 8.763243 9.612748 10.986608 24 H 8.466503 7.081339 6.312043 7.203230 8.565302 25 H 7.530303 6.399779 5.094719 5.215756 6.549928 26 H 6.340915 4.969566 4.143516 5.067594 6.414226 27 H 5.194534 4.185530 2.802163 2.805172 4.158509 28 H 4.002942 2.611002 2.160303 3.459654 4.597532 29 H 2.150628 1.087758 2.156412 3.398666 3.868428 30 H 1.086896 2.150297 3.421931 3.876123 3.400713 6 7 8 9 10 6 C 0.000000 7 H 1.086531 0.000000 8 H 2.157801 2.489020 0.000000 9 H 3.399126 4.293087 2.456206 0.000000 10 C 4.287144 5.373615 4.673116 2.771058 0.000000 11 C 5.250831 6.321297 5.126282 2.795988 1.354140 12 C 6.643167 7.722364 6.560550 4.188131 2.466910 13 C 7.688231 8.746156 7.300614 4.849298 3.706341 14 C 9.099935 10.166912 8.762395 6.311083 4.991990 15 C 9.669657 10.754181 9.612506 7.202782 5.404422 16 C 11.057486 12.142333 10.986248 8.564739 6.787181 17 C 11.882708 12.957178 11.585961 9.133562 7.688605 18 C 11.441779 12.492624 10.909746 8.465063 7.417590 19 C 10.103330 11.144758 9.521337 7.079849 6.173364 20 H 9.921513 10.926131 9.118959 6.728864 6.263974 21 H 12.230212 13.262128 11.552802 9.136091 8.320075 22 H 12.957214 14.033423 12.671940 10.219372 8.746555 23 H 11.586873 12.672878 11.685432 9.304158 7.301455 24 H 9.134570 10.220398 9.304440 6.974214 4.850237 25 H 7.601613 8.617231 6.913448 4.478138 4.015048 26 H 6.967224 8.053390 7.191848 4.940985 2.681589 27 H 5.190465 6.206430 4.622282 2.169462 2.120722 28 H 4.822784 5.887691 5.559967 3.837110 1.090669 29 H 3.399852 4.298692 4.955404 4.305148 2.660623 30 H 2.157089 2.490637 4.301855 4.962117 4.621376 11 12 13 14 15 11 C 0.000000 12 C 1.442601 0.000000 13 C 2.466782 1.354144 0.000000 14 C 3.854035 2.528818 1.462087 0.000000 15 C 4.512046 3.070217 2.529692 1.409966 0.000000 16 C 5.898584 4.458118 3.796652 2.437237 1.390819 17 C 6.643223 5.251020 4.287165 2.825943 2.421738 18 C 6.227476 4.962195 3.762950 2.442557 2.789232 19 C 4.929406 3.759448 2.471390 1.408434 2.411993 20 H 4.942318 4.014262 2.660570 2.156410 3.398645 21 H 7.078740 5.891889 4.621332 3.421927 3.876107 22 H 7.722428 6.321492 5.373635 3.912470 3.405787 23 H 6.560875 5.126555 4.673147 3.417165 2.146389 24 H 4.188527 2.796254 2.771058 2.166271 1.086077 25 H 2.668049 2.093767 1.090675 2.160297 3.459664 26 H 2.157709 1.089586 2.120819 2.802491 2.805721 27 H 1.089583 2.157676 2.681327 4.143252 5.067567 28 H 2.093849 2.668415 4.015391 5.095387 5.216929 29 H 4.014321 4.942715 6.264335 7.414395 7.526679 30 H 5.891851 7.078991 8.320179 9.600351 9.871386 16 17 18 19 20 16 C 0.000000 17 C 1.398641 0.000000 18 C 2.412297 1.395530 0.000000 19 C 2.780661 2.416309 1.393066 0.000000 20 H 3.868413 3.399853 2.150622 1.087754 0.000000 21 H 3.400707 2.157094 1.086896 2.150284 2.470933 22 H 2.160661 1.086530 2.158803 3.402744 4.298699 23 H 1.086983 2.157800 3.398936 3.867633 4.955387 24 H 2.141606 3.399142 3.875198 3.402878 4.305096 25 H 4.597531 4.822767 4.002885 2.610940 2.331261 26 H 4.159075 5.190975 5.194914 4.185809 4.672903 27 H 6.414153 6.966977 6.340470 4.969074 4.742211 28 H 6.551134 7.602559 7.530908 6.400210 6.666161 29 H 8.836876 9.922734 9.851472 8.692025 8.877462 30 H 11.213717 12.231118 12.029760 10.786110 10.813057 21 22 23 24 25 21 H 0.000000 22 H 2.490668 0.000000 23 H 4.301856 2.489019 0.000000 24 H 4.962091 4.293107 2.456240 0.000000 25 H 4.664975 5.887672 5.559972 3.837102 0.000000 26 H 6.214334 6.206954 4.622881 2.170060 3.069559 27 H 7.070727 8.053140 7.191881 4.941124 2.419165 28 H 8.506897 8.618222 6.914883 4.479636 4.569602 29 H 10.813549 10.927446 9.120939 6.730758 6.666054 30 H 12.932125 13.263134 11.554644 9.137830 8.506444 26 27 28 29 30 26 H 0.000000 27 H 3.098713 0.000000 28 H 2.419719 3.069552 0.000000 29 H 4.742880 4.672747 2.331351 0.000000 30 H 7.071296 6.213998 4.665071 2.470962 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5688656 0.1441924 0.1366115 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0031131186 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001446 -0.000047 0.000048 Rot= 1.000000 -0.000003 0.000003 -0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117165343 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000572 -0.000003295 -0.000004392 2 6 -0.000001152 -0.000003440 0.000004488 3 6 0.000000035 -0.000010045 -0.000016415 4 6 0.000003158 -0.000000644 0.000003664 5 6 -0.000001129 -0.000002131 0.000002131 6 6 0.000001116 -0.000000233 0.000001708 7 1 0.000001390 -0.000004285 0.000000363 8 1 0.000001120 -0.000002783 0.000000685 9 1 0.000001762 -0.000001488 -0.000000333 10 6 0.001626366 0.000091501 0.000075011 11 6 -0.001626351 -0.000204747 -0.000042485 12 6 -0.001629113 0.000200311 -0.000110876 13 6 0.001628596 -0.000083064 0.000075905 14 6 0.000000095 0.000006666 0.000015798 15 6 0.000000734 -0.000003407 -0.000006451 16 6 -0.000001406 0.000002542 0.000004772 17 6 -0.000000974 0.000003548 -0.000002995 18 6 -0.000000182 0.000004488 0.000004056 19 6 0.000001262 0.000003169 -0.000008847 20 1 0.000001171 0.000002412 0.000002675 21 1 0.000000549 0.000003848 0.000001536 22 1 0.000000444 0.000003081 0.000000406 23 1 -0.000001278 0.000003409 -0.000002298 24 1 -0.000001185 0.000002091 -0.000000884 25 1 0.000000703 0.000000401 0.000000116 26 1 -0.000001891 0.000002481 0.000010460 27 1 0.000000008 -0.000000873 -0.000003310 28 1 -0.000001028 -0.000003167 -0.000001070 29 1 -0.000000936 -0.000002728 -0.000001650 30 1 -0.000001309 -0.000003619 -0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629113 RMS 0.000345133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705073 RMS 0.000200717 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-05 DEPred=-1.35D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 9.9379D-01 1.2422D-01 Trust test= 9.94D-01 RLast= 4.14D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00171 0.01714 0.01785 0.01879 Eigenvalues --- 0.02000 0.02023 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02148 0.02167 0.02172 0.02287 Eigenvalues --- 0.02309 0.02353 0.02426 0.02531 0.02558 Eigenvalues --- 0.02607 0.02637 0.02713 0.02735 0.02843 Eigenvalues --- 0.02890 0.12001 0.12231 0.12709 0.13399 Eigenvalues --- 0.13928 0.14594 0.14984 0.15577 0.15666 Eigenvalues --- 0.15813 0.15914 0.15958 0.15998 0.16009 Eigenvalues --- 0.16968 0.17507 0.20385 0.20993 0.21692 Eigenvalues --- 0.21804 0.21959 0.22384 0.22561 0.23595 Eigenvalues --- 0.24447 0.26653 0.33377 0.33938 0.34623 Eigenvalues --- 0.34853 0.34990 0.35054 0.35077 0.35125 Eigenvalues --- 0.35150 0.35176 0.35184 0.35213 0.35219 Eigenvalues --- 0.35246 0.35418 0.35528 0.36620 0.38389 Eigenvalues --- 0.39552 0.41780 0.42135 0.42306 0.42731 Eigenvalues --- 0.44545 0.45416 0.45828 0.46942 0.47452 Eigenvalues --- 0.48591 0.56742 0.583921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01030532D-08 EMin= 1.46320853D-03 Quartic linear search produced a step of -0.00499. Iteration 1 RMS(Cart)= 0.00118288 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R2 2.63717 0.00000 0.00000 0.00000 0.00000 2.63717 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.66155 0.00000 0.00000 -0.00001 -0.00001 2.66155 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66447 0.00000 0.00000 -0.00001 -0.00001 2.66446 R7 2.76295 0.00001 0.00000 0.00003 0.00004 2.76298 R8 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55895 -0.00002 0.00000 -0.00004 -0.00004 2.55891 R14 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 R15 2.72612 0.00002 0.00000 0.00005 0.00005 2.72617 R16 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R17 2.55896 -0.00003 0.00000 -0.00004 -0.00004 2.55892 R18 2.05902 0.00000 0.00000 0.00001 0.00001 2.05903 R19 2.76294 0.00001 0.00000 0.00003 0.00003 2.76297 R20 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R21 2.66445 -0.00001 0.00000 -0.00002 -0.00002 2.66443 R22 2.66155 -0.00001 0.00000 -0.00001 -0.00001 2.66154 R23 2.62827 0.00000 0.00000 0.00001 0.00001 2.62828 R24 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R25 2.64305 0.00000 0.00000 -0.00001 -0.00001 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63717 0.00000 0.00000 0.00000 0.00000 2.63717 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63251 0.00000 0.00000 0.00001 0.00001 2.63252 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09627 0.00000 0.00000 -0.00001 -0.00001 2.09626 A2 2.08971 0.00000 0.00000 0.00001 0.00001 2.08972 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A5 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A6 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A7 2.05421 0.00000 0.00000 0.00001 0.00001 2.05423 A8 2.07413 -0.00001 0.00000 -0.00003 -0.00003 2.07409 A9 2.15484 0.00000 0.00000 0.00002 0.00002 2.15486 A10 2.11117 0.00000 0.00000 -0.00001 -0.00002 2.11115 A11 2.09212 0.00000 0.00000 0.00002 0.00002 2.09214 A12 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A13 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A14 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A15 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09366 A16 2.08369 0.00000 0.00000 0.00001 0.00001 2.08370 A17 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A18 2.09898 0.00000 0.00000 -0.00001 -0.00001 2.09897 A19 2.22927 0.00000 0.00000 0.00001 0.00001 2.22928 A20 2.00429 0.00000 0.00000 -0.00001 -0.00001 2.00428 A21 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 A22 2.15992 0.00000 0.00000 -0.00003 -0.00003 2.15989 A23 2.09484 0.00003 0.00000 -0.00001 0.00000 2.09483 A24 2.02783 0.00000 0.00000 0.00004 0.00004 2.02787 A25 2.15972 0.00000 0.00000 -0.00004 -0.00004 2.15969 A26 2.02788 0.00001 0.00000 0.00009 0.00009 2.02797 A27 2.09499 0.00002 0.00000 -0.00006 -0.00005 2.09493 A28 2.22943 0.00000 0.00000 -0.00003 -0.00003 2.22940 A29 2.04948 0.00000 0.00000 0.00001 0.00001 2.04949 A30 2.00427 0.00000 0.00000 0.00001 0.00001 2.00429 A31 2.15490 0.00000 0.00000 -0.00001 -0.00001 2.15489 A32 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A33 2.05420 0.00000 0.00000 0.00001 0.00001 2.05421 A34 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A35 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A36 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 A37 2.10302 0.00000 0.00000 -0.00001 -0.00001 2.10301 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09366 0.00000 0.00000 0.00001 0.00001 2.09368 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09898 0.00000 0.00000 0.00001 0.00001 2.09898 A42 2.10054 0.00000 0.00000 -0.00001 -0.00001 2.10053 A43 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A44 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09721 A45 2.08968 0.00000 0.00000 0.00001 0.00001 2.08969 A46 2.11802 0.00000 0.00000 -0.00001 -0.00001 2.11801 A47 2.07609 0.00000 0.00000 0.00001 0.00001 2.07610 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 D1 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00019 D2 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D3 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D4 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D5 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D6 -3.14146 0.00000 0.00000 0.00003 0.00003 -3.14143 D7 3.14142 0.00000 0.00000 0.00000 0.00000 3.14141 D8 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D9 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D10 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D11 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D12 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 D13 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D14 3.14114 0.00000 0.00000 -0.00012 -0.00013 3.14101 D15 3.14122 0.00000 0.00000 -0.00002 -0.00003 3.14119 D16 -0.00101 0.00000 -0.00001 -0.00007 -0.00008 -0.00109 D17 3.13711 0.00000 -0.00003 -0.00065 -0.00067 3.13644 D18 -0.00650 0.00000 -0.00003 -0.00061 -0.00064 -0.00713 D19 -0.00393 0.00000 -0.00002 -0.00069 -0.00072 -0.00465 D20 3.13565 0.00000 -0.00003 -0.00066 -0.00068 3.13497 D21 -0.00023 0.00000 0.00000 0.00006 0.00006 -0.00018 D22 3.14136 0.00000 0.00000 0.00001 0.00001 3.14136 D23 -3.14120 0.00000 0.00000 0.00011 0.00011 -3.14109 D24 0.00039 0.00000 0.00000 0.00006 0.00006 0.00045 D25 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D26 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D27 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D28 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D29 -3.11768 -0.00044 -0.00002 -0.00008 -0.00010 -3.11778 D30 -0.01449 0.00043 0.00004 -0.00016 -0.00011 -0.01461 D31 0.02597 -0.00043 -0.00002 -0.00012 -0.00014 0.02584 D32 3.12916 0.00043 0.00005 -0.00020 -0.00015 3.12901 D33 3.01593 0.00171 0.00000 0.00000 0.00000 3.01593 D34 -0.08860 0.00087 -0.00006 0.00003 -0.00003 -0.08863 D35 -0.08861 0.00087 -0.00006 0.00007 0.00001 -0.08860 D36 3.09005 0.00003 -0.00013 0.00010 -0.00002 3.09003 D37 -3.11740 -0.00044 -0.00002 -0.00015 -0.00018 -3.11758 D38 0.02591 -0.00044 -0.00002 -0.00024 -0.00026 0.02565 D39 -0.01423 0.00043 0.00004 -0.00018 -0.00014 -0.01437 D40 3.12909 0.00043 0.00004 -0.00027 -0.00022 3.12887 D41 -0.00507 0.00000 -0.00004 -0.00124 -0.00128 -0.00634 D42 3.13546 0.00000 -0.00004 -0.00118 -0.00122 3.13425 D43 3.13484 0.00000 -0.00004 -0.00116 -0.00120 3.13364 D44 -0.00781 0.00000 -0.00004 -0.00110 -0.00114 -0.00895 D45 3.14021 0.00000 0.00000 -0.00001 -0.00002 3.14019 D46 -0.00211 0.00000 -0.00001 -0.00013 -0.00013 -0.00224 D47 -0.00034 0.00000 0.00000 -0.00008 -0.00008 -0.00041 D48 3.14054 0.00000 -0.00001 -0.00019 -0.00019 3.14034 D49 -3.14015 0.00000 0.00000 0.00003 0.00003 -3.14012 D50 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D51 0.00045 0.00000 0.00000 0.00009 0.00009 0.00054 D52 3.14153 0.00000 0.00000 0.00004 0.00005 3.14158 D53 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D54 3.14124 0.00000 0.00000 -0.00003 -0.00003 3.14121 D55 -3.14092 0.00000 0.00000 0.00013 0.00014 -3.14079 D56 0.00037 0.00000 0.00000 0.00008 0.00008 0.00045 D57 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D58 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D59 -3.14096 0.00000 0.00000 0.00007 0.00007 -3.14088 D60 0.00039 0.00000 0.00000 0.00001 0.00001 0.00041 D61 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D62 3.14124 0.00000 0.00000 -0.00002 -0.00002 3.14122 D63 -3.14157 0.00000 0.00000 0.00005 0.00005 -3.14152 D64 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D65 -0.00017 0.00000 0.00000 -0.00005 -0.00005 -0.00022 D66 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D67 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14151 D68 0.00046 0.00000 0.00000 0.00001 0.00001 0.00048 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004914 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-1.189305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297913 1.228879 -0.303017 2 6 0 1.271236 1.453146 1.071619 3 6 0 1.312396 0.385473 1.989255 4 6 0 1.381871 -0.923284 1.469306 5 6 0 1.408738 -1.147466 0.096943 6 6 0 1.366953 -0.073887 -0.798530 7 1 0 1.388124 -0.253357 -1.869927 8 1 0 1.462687 -2.165987 -0.278873 9 1 0 1.415795 -1.772758 2.145196 10 6 0 1.280761 0.683875 3.420238 11 6 0 1.305805 -0.194426 4.450575 12 6 0 1.242137 0.195606 5.838017 13 6 0 1.125937 -0.683093 6.861751 14 6 0 1.026395 -0.385238 8.289728 15 6 0 1.046550 0.923360 8.814270 16 6 0 0.946510 1.147077 10.183333 17 6 0 0.823335 0.073134 11.070835 18 6 0 0.801893 -1.229519 10.570697 19 6 0 0.902255 -1.453308 9.199387 20 1 0 0.884506 -2.471414 8.816827 21 1 0 0.707001 -2.073431 11.249040 22 1 0 0.745401 0.252220 12.139667 23 1 0 0.964881 2.165500 10.562815 24 1 0 1.142143 1.773060 8.144617 25 1 0 1.103458 -1.744678 6.612538 26 1 0 1.256868 1.266640 6.037701 27 1 0 1.341425 -1.265408 4.253293 28 1 0 1.233091 1.745444 3.665898 29 1 0 1.217586 2.471355 1.450550 30 1 0 1.265027 2.072486 -0.987552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393065 0.000000 3 C 2.442551 1.408431 0.000000 4 C 2.789262 2.412015 1.409971 0.000000 5 C 2.412315 2.780662 2.437217 1.390813 0.000000 6 C 1.395528 2.416288 2.825904 2.421731 1.398639 7 H 2.158789 3.402721 3.912432 3.405778 2.160656 8 H 3.398948 3.867636 3.417154 2.146386 1.086984 9 H 3.875238 3.402929 2.166327 1.086087 2.141584 10 C 3.762971 2.471413 1.462107 2.529687 3.796640 11 C 4.962105 3.759392 2.528719 3.070013 4.457913 12 C 6.227605 4.929585 3.854083 4.511882 5.898434 13 C 7.417486 6.173350 4.991774 5.403855 6.786622 14 C 8.747248 7.452563 6.353877 6.850840 8.237044 15 C 9.125866 7.764006 6.851337 7.580964 8.967234 16 C 10.492555 9.122634 8.237525 8.967173 10.354412 17 C 11.442267 10.103928 9.100100 9.669238 11.057073 18 C 11.159185 9.881774 8.746997 9.124991 10.491640 19 C 9.881617 8.639690 7.452203 7.763061 9.121653 20 H 9.850615 8.691374 7.413543 7.525300 8.835385 21 H 12.029316 10.785871 9.599808 9.870232 11.212453 22 H 12.493179 11.145422 10.167109 10.753767 12.141925 23 H 10.911209 9.522821 8.763287 9.612824 10.986684 24 H 8.466576 7.081406 6.312120 7.203299 8.565372 25 H 7.530255 6.399688 5.094697 5.215845 6.550025 26 H 6.340963 4.969604 4.143604 5.067704 6.414326 27 H 5.194546 4.185512 2.802162 2.805221 4.158567 28 H 4.002915 2.610973 2.160311 3.459662 4.597523 29 H 2.150627 1.087757 2.156408 3.398663 3.868417 30 H 1.086896 2.150304 3.421935 3.876138 3.400716 6 7 8 9 10 6 C 0.000000 7 H 1.086531 0.000000 8 H 2.157798 2.489009 0.000000 9 H 3.399128 4.293083 2.456204 0.000000 10 C 4.287148 5.373619 4.673140 2.771103 0.000000 11 C 5.250845 6.321313 5.126338 2.796069 1.354117 12 C 6.643190 7.722389 6.560649 4.188263 2.466892 13 C 7.688246 8.746177 7.300745 4.849461 3.706289 14 C 9.099964 10.166948 8.762554 6.311269 4.991957 15 C 9.669699 10.754227 9.612621 7.202912 5.404422 16 C 11.057524 12.142377 10.986382 8.564888 6.787174 17 C 11.882717 12.957195 11.586126 9.133748 7.688555 18 C 11.441770 12.492625 10.909940 8.465285 7.417510 19 C 10.103321 11.144760 9.521524 7.080070 6.173280 20 H 9.921491 10.926121 9.119174 6.729119 6.263867 21 H 12.230194 13.262123 11.553026 9.136343 8.319980 22 H 12.957223 14.033440 12.672110 10.219561 8.746507 23 H 11.586919 12.672928 11.685538 9.304274 7.301466 24 H 9.134639 10.220468 9.304516 6.974293 4.850288 25 H 7.601638 8.617267 6.913617 4.478335 4.014982 26 H 6.967294 8.053459 7.191968 4.941133 2.681660 27 H 5.190500 6.206468 4.622367 2.169564 2.120698 28 H 4.822759 5.887665 5.559967 3.837143 1.090665 29 H 3.399842 4.298686 4.955393 4.305150 2.660592 30 H 2.157089 2.490639 4.301854 4.962131 4.621375 11 12 13 14 15 11 C 0.000000 12 C 1.442628 0.000000 13 C 2.466762 1.354121 0.000000 14 C 3.854034 2.528796 1.462103 0.000000 15 C 4.512038 3.070172 2.529689 1.409957 0.000000 16 C 5.898579 4.458078 3.796660 2.437234 1.390824 17 C 6.643208 5.250978 4.287171 2.825932 2.421734 18 C 6.227459 4.962162 3.762960 2.442546 2.789227 19 C 4.929387 3.759421 2.471399 1.408427 2.411989 20 H 4.942299 4.014250 2.660583 2.156408 3.398641 21 H 7.078725 5.891864 4.621348 3.421920 3.876101 22 H 7.722415 6.321451 5.373642 3.912460 3.405788 23 H 6.560866 5.126507 4.673147 3.417159 2.146391 24 H 4.188524 2.796205 2.771046 2.166265 1.086077 25 H 2.668016 2.093756 1.090676 2.160320 3.459666 26 H 2.157795 1.089589 2.120769 2.802399 2.805603 27 H 1.089583 2.157724 2.681339 4.143278 5.067560 28 H 2.093824 2.668366 4.015314 5.095324 5.216929 29 H 4.014264 4.942621 6.264186 7.414245 7.526613 30 H 5.891840 7.078955 8.320103 9.600275 9.871369 16 17 18 19 20 16 C 0.000000 17 C 1.398637 0.000000 18 C 2.412296 1.395530 0.000000 19 C 2.780667 2.416313 1.393070 0.000000 20 H 3.868418 3.399856 2.150625 1.087753 0.000000 21 H 3.400701 2.157089 1.086895 2.150291 2.470943 22 H 2.160662 1.086530 2.158798 3.402745 4.298698 23 H 1.086982 2.157804 3.398939 3.867639 4.955392 24 H 2.141609 3.399138 3.875193 3.402872 4.305090 25 H 4.597549 4.822792 4.002918 2.610971 2.331303 26 H 4.158952 5.190842 5.194792 4.185705 4.672819 27 H 6.414158 6.966993 6.340503 4.969108 4.742264 28 H 6.551116 7.602474 7.530775 6.400076 6.665993 29 H 8.836781 9.922539 9.851211 8.691772 8.877158 30 H 11.213675 12.230993 12.029582 10.785943 10.812847 21 22 23 24 25 21 H 0.000000 22 H 2.490651 0.000000 23 H 4.301854 2.489032 0.000000 24 H 4.962085 4.293110 2.456240 0.000000 25 H 4.665019 5.887696 5.559981 3.837088 0.000000 26 H 6.214216 6.206822 4.622755 2.169958 3.069529 27 H 7.070776 8.053158 7.191870 4.941093 2.419167 28 H 8.506739 8.618139 6.914900 4.479727 4.569512 29 H 10.813241 10.927248 9.120899 6.730813 6.665889 30 H 12.931906 13.263004 11.554641 9.137903 8.506363 26 27 28 29 30 26 H 0.000000 27 H 3.098795 0.000000 28 H 2.419766 3.069527 0.000000 29 H 4.742872 4.672697 2.331299 0.000000 30 H 7.071325 6.214002 4.665038 2.470969 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5688784 0.1441916 0.1366121 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0035640493 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000034 0.000009 0.000002 Rot= 1.000000 0.000001 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.117165354 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000361 -0.000003522 -0.000001806 2 6 -0.000000962 -0.000002242 0.000000624 3 6 0.000000518 -0.000002515 -0.000002979 4 6 0.000000430 -0.000001832 0.000000969 5 6 0.000001260 -0.000002741 0.000001034 6 6 0.000000059 -0.000002681 0.000000238 7 1 0.000000593 -0.000004299 0.000000077 8 1 0.000001588 -0.000002774 0.000000758 9 1 0.000000977 -0.000001447 0.000001063 10 6 0.001626833 0.000099388 0.000049390 11 6 -0.001629519 -0.000202018 -0.000019252 12 6 -0.001622329 0.000197461 -0.000130070 13 6 0.001625404 -0.000093847 0.000099572 14 6 -0.000000328 0.000002198 0.000002612 15 6 -0.000000710 0.000001378 -0.000000454 16 6 -0.000001024 0.000003296 -0.000000853 17 6 -0.000000450 0.000002036 -0.000000278 18 6 0.000000438 0.000003900 0.000002106 19 6 0.000000931 0.000002322 -0.000001580 20 1 0.000001260 0.000001971 0.000002059 21 1 0.000000936 0.000003132 0.000001093 22 1 -0.000000481 0.000003698 -0.000000126 23 1 -0.000001483 0.000003112 -0.000001629 24 1 -0.000001388 0.000001863 -0.000000334 25 1 0.000000764 0.000000733 0.000001637 26 1 -0.000001074 0.000000626 -0.000001118 27 1 0.000001078 -0.000000632 0.000001208 28 1 -0.000000876 -0.000000690 -0.000001489 29 1 -0.000001223 -0.000002236 -0.000001209 30 1 -0.000000860 -0.000003639 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629519 RMS 0.000344870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001704354 RMS 0.000200590 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-08 DEPred=-1.19D-08 R= 9.25D-01 Trust test= 9.25D-01 RLast= 2.85D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.00170 0.01711 0.01785 0.01879 Eigenvalues --- 0.02003 0.02023 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02306 0.02353 0.02426 0.02531 0.02560 Eigenvalues --- 0.02607 0.02639 0.02713 0.02738 0.02842 Eigenvalues --- 0.02891 0.11998 0.12223 0.12709 0.13397 Eigenvalues --- 0.13917 0.14593 0.14983 0.15547 0.15678 Eigenvalues --- 0.15815 0.15890 0.15950 0.15995 0.16009 Eigenvalues --- 0.16887 0.17568 0.20427 0.20948 0.21669 Eigenvalues --- 0.21811 0.21965 0.22390 0.22533 0.23572 Eigenvalues --- 0.24426 0.26783 0.33112 0.33732 0.34619 Eigenvalues --- 0.34852 0.34987 0.35053 0.35060 0.35114 Eigenvalues --- 0.35150 0.35176 0.35180 0.35214 0.35218 Eigenvalues --- 0.35243 0.35421 0.35523 0.36311 0.38479 Eigenvalues --- 0.39498 0.41784 0.42062 0.42300 0.42741 Eigenvalues --- 0.44502 0.45413 0.45822 0.46936 0.47463 Eigenvalues --- 0.48589 0.56734 0.579411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.87068016D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92157 0.07843 Iteration 1 RMS(Cart)= 0.00015883 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R2 2.63717 0.00000 0.00000 0.00000 0.00000 2.63716 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66446 0.00000 0.00000 0.00000 0.00000 2.66446 R7 2.76298 0.00000 0.00000 0.00001 0.00001 2.76299 R8 2.62825 0.00000 0.00000 0.00000 0.00000 2.62826 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55891 0.00000 0.00000 -0.00001 0.00000 2.55891 R14 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R15 2.72617 0.00000 0.00000 0.00001 0.00000 2.72617 R16 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R17 2.55892 0.00000 0.00000 -0.00001 0.00000 2.55892 R18 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R19 2.76297 0.00000 0.00000 0.00001 0.00000 2.76298 R20 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R21 2.66443 0.00000 0.00000 0.00000 0.00000 2.66443 R22 2.66154 0.00000 0.00000 0.00000 0.00000 2.66154 R23 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R24 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R25 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63717 0.00000 0.00000 0.00000 0.00000 2.63717 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09626 0.00000 0.00000 0.00000 0.00000 2.09625 A2 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A5 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A6 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A7 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A8 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A9 2.15486 0.00000 0.00000 0.00000 0.00000 2.15486 A10 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A11 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A12 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08650 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A16 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A17 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A18 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A19 2.22928 0.00000 0.00000 0.00000 0.00000 2.22928 A20 2.00428 0.00000 0.00000 0.00000 0.00000 2.00428 A21 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 A22 2.15989 0.00001 0.00000 0.00000 0.00000 2.15989 A23 2.09483 0.00003 0.00000 0.00000 0.00000 2.09483 A24 2.02787 -0.00001 0.00000 0.00000 0.00000 2.02787 A25 2.15969 0.00001 0.00000 0.00000 0.00000 2.15969 A26 2.02797 -0.00001 -0.00001 0.00001 0.00000 2.02797 A27 2.09493 0.00003 0.00000 0.00000 0.00000 2.09494 A28 2.22940 0.00000 0.00000 0.00001 0.00001 2.22942 A29 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 A30 2.00429 0.00000 0.00000 -0.00001 -0.00001 2.00428 A31 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A32 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07408 A33 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A34 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A35 2.09207 0.00000 0.00000 0.00000 0.00000 2.09208 A36 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 A37 2.10301 0.00000 0.00000 0.00000 0.00000 2.10301 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08649 A39 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A40 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A43 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A44 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A45 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A46 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A47 2.07610 0.00000 0.00000 0.00000 0.00000 2.07611 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08907 D1 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00019 D2 3.14137 0.00000 0.00000 0.00000 0.00000 3.14136 D3 -3.14149 0.00000 0.00000 0.00000 0.00001 -3.14148 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D5 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D6 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D7 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D8 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D9 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D10 -3.14103 0.00000 0.00000 -0.00001 -0.00001 -3.14104 D11 -3.14148 0.00000 0.00000 0.00000 -0.00001 -3.14149 D12 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D13 0.00011 0.00000 0.00001 0.00001 0.00002 0.00012 D14 3.14101 0.00000 0.00001 0.00001 0.00002 3.14103 D15 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D16 -0.00109 0.00000 0.00001 0.00001 0.00002 -0.00107 D17 3.13644 0.00000 0.00005 0.00007 0.00012 3.13656 D18 -0.00713 0.00000 0.00005 0.00006 0.00011 -0.00703 D19 -0.00465 0.00000 0.00006 0.00007 0.00013 -0.00452 D20 3.13497 0.00000 0.00005 0.00006 0.00011 3.13508 D21 -0.00018 0.00000 0.00000 0.00000 -0.00001 -0.00019 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -3.14109 0.00000 -0.00001 -0.00001 -0.00002 -3.14110 D24 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D25 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D27 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D28 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D29 -3.11778 -0.00043 0.00001 -0.00001 0.00000 -3.11778 D30 -0.01461 0.00043 0.00001 0.00000 0.00001 -0.01460 D31 0.02584 -0.00043 0.00001 0.00000 0.00001 0.02585 D32 3.12901 0.00043 0.00001 0.00001 0.00003 3.12904 D33 3.01593 0.00170 0.00000 0.00000 0.00000 3.01593 D34 -0.08863 0.00087 0.00000 0.00001 0.00001 -0.08863 D35 -0.08860 0.00087 0.00000 -0.00001 -0.00001 -0.08861 D36 3.09003 0.00003 0.00000 -0.00001 0.00000 3.09002 D37 -3.11758 -0.00043 0.00001 0.00000 0.00001 -3.11757 D38 0.02565 -0.00043 0.00002 0.00000 0.00003 0.02568 D39 -0.01437 0.00043 0.00001 0.00000 0.00001 -0.01436 D40 3.12887 0.00043 0.00002 0.00000 0.00002 3.12888 D41 -0.00634 0.00000 0.00010 0.00005 0.00015 -0.00619 D42 3.13425 0.00000 0.00010 0.00005 0.00015 3.13440 D43 3.13364 0.00000 0.00009 0.00005 0.00014 3.13379 D44 -0.00895 0.00000 0.00009 0.00005 0.00014 -0.00881 D45 3.14019 0.00000 0.00000 0.00000 0.00001 3.14020 D46 -0.00224 0.00000 0.00001 0.00001 0.00002 -0.00222 D47 -0.00041 0.00000 0.00001 0.00000 0.00001 -0.00040 D48 3.14034 0.00000 0.00002 0.00001 0.00002 3.14037 D49 -3.14012 0.00000 0.00000 0.00000 -0.00001 -3.14012 D50 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D51 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D52 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D53 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D54 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D55 -3.14079 0.00000 -0.00001 -0.00001 -0.00002 -3.14080 D56 0.00045 0.00000 -0.00001 -0.00001 -0.00001 0.00044 D57 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D58 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D59 -3.14088 0.00000 -0.00001 0.00000 -0.00001 -3.14089 D60 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D61 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D62 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D63 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D64 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D65 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D66 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D67 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D68 0.00048 0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.527514D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4621 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3541 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4426 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3541 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4621 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1066 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7319 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3533 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6955 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9512 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6985 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8368 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4646 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9602 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8709 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1689 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4942 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5478 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.958 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3873 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3505 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2622 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7284 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8368 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4347 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7526 -DE/DX = 0.0 ! ! A23 A(10,11,27) 120.025 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.1885 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.741 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1943 -DE/DX = 0.0 ! ! A27 A(13,12,26) 120.0308 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.7354 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4274 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8372 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.466 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8362 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6977 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9618 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.867 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1712 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4937 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5474 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9588 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3858 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.263 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3513 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1082 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1614 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7304 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3528 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9519 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6953 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0111 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9871 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9939 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.007 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9907 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9897 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0081 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0045 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9679 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9937 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0339 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.006 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.9666 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9771 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.0623 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 179.7046 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -0.4088 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -0.2661 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 179.6205 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0101 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9869 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.971 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.026 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0035 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9988 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9935 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0042 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.6356 -DE/DX = -0.0004 ! ! D30 D(3,10,11,27) -0.8369 -DE/DX = 0.0004 ! ! D31 D(28,10,11,12) 1.4803 -DE/DX = -0.0004 ! ! D32 D(28,10,11,27) 179.279 -DE/DX = 0.0004 ! ! D33 D(10,11,12,13) 172.8 -DE/DX = 0.0017 ! ! D34 D(10,11,12,26) -5.0783 -DE/DX = 0.0009 ! ! D35 D(27,11,12,13) -5.0762 -DE/DX = 0.0009 ! ! D36 D(27,11,12,26) 177.0456 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.6241 -DE/DX = -0.0004 ! ! D38 D(11,12,13,25) 1.4699 -DE/DX = -0.0004 ! ! D39 D(26,12,13,14) -0.8233 -DE/DX = 0.0004 ! ! D40 D(26,12,13,25) 179.2708 -DE/DX = 0.0004 ! ! D41 D(12,13,14,15) -0.3635 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 179.5793 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 179.5445 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -0.5127 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.9196 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.1282 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0237 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.9284 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.9153 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0532 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0307 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9992 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0013 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9782 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.9538 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.0257 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0202 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9973 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9593 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0233 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0133 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9786 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9958 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.004 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0126 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9809 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9955 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01817281 RMS(Int)= 0.00369761 Iteration 2 RMS(Cart)= 0.00017901 RMS(Int)= 0.00369706 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00369706 Iteration 1 RMS(Cart)= 0.00924483 RMS(Int)= 0.00188177 Iteration 2 RMS(Cart)= 0.00470506 RMS(Int)= 0.00210381 Iteration 3 RMS(Cart)= 0.00239481 RMS(Int)= 0.00235717 Iteration 4 RMS(Cart)= 0.00121899 RMS(Int)= 0.00251150 Iteration 5 RMS(Cart)= 0.00062049 RMS(Int)= 0.00259534 Iteration 6 RMS(Cart)= 0.00031585 RMS(Int)= 0.00263923 Iteration 7 RMS(Cart)= 0.00016078 RMS(Int)= 0.00266187 Iteration 8 RMS(Cart)= 0.00008184 RMS(Int)= 0.00267347 Iteration 9 RMS(Cart)= 0.00004166 RMS(Int)= 0.00267940 Iteration 10 RMS(Cart)= 0.00002121 RMS(Int)= 0.00268242 Iteration 11 RMS(Cart)= 0.00001079 RMS(Int)= 0.00268395 Iteration 12 RMS(Cart)= 0.00000549 RMS(Int)= 0.00268474 Iteration 13 RMS(Cart)= 0.00000280 RMS(Int)= 0.00268514 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00268534 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347312 1.230373 -0.304204 2 6 0 1.298724 1.454479 1.069874 3 6 0 1.303061 0.385809 1.987324 4 6 0 1.358490 -0.923783 1.467777 5 6 0 1.407228 -1.147808 0.095977 6 6 0 1.401963 -0.073232 -0.799322 7 1 0 1.440125 -0.252585 -1.870280 8 1 0 1.449701 -2.166989 -0.279538 9 1 0 1.364118 -1.774047 2.143551 10 6 0 1.249810 0.684108 3.417704 11 6 0 1.239486 -0.194969 4.447679 12 6 0 1.175839 0.196043 5.834848 13 6 0 1.094866 -0.683342 6.861430 14 6 0 1.016916 -0.385562 8.290780 15 6 0 1.023137 0.923854 8.813643 16 6 0 0.944932 1.147415 10.184167 17 6 0 0.858137 0.072495 11.074848 18 6 0 0.850975 -1.230969 10.576403 19 6 0 0.929459 -1.454599 9.203626 20 1 0 0.923029 -2.473348 8.822410 21 1 0 0.784307 -2.075639 11.257209 22 1 0 0.797168 0.251461 12.144814 23 1 0 0.951914 2.166489 10.562295 24 1 0 1.090544 1.774336 8.141507 25 1 0 1.086884 -1.745485 6.613676 26 1 0 1.190068 1.267256 6.033610 27 1 0 1.274495 -1.266132 4.251270 28 1 0 1.216749 1.746273 3.663223 29 1 0 1.256480 2.473341 1.448506 30 1 0 1.342759 2.074755 -0.988607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393081 0.000000 3 C 2.442610 1.408470 0.000000 4 C 2.789342 2.412059 1.409976 0.000000 5 C 2.412359 2.780674 2.437217 1.390827 0.000000 6 C 1.395533 2.416289 2.825933 2.421790 1.398679 7 H 2.158790 3.402730 3.912472 3.405847 2.160710 8 H 3.398993 3.867653 3.417154 2.146391 1.086989 9 H 3.875348 3.403005 2.166360 1.086118 2.141634 10 C 3.763045 2.471471 1.462124 2.529691 3.796652 11 C 4.962219 3.759489 2.528774 3.070040 4.457954 12 C 6.227937 4.929882 3.854302 4.512059 5.898654 13 C 7.421074 6.176889 4.994331 5.405441 6.788568 14 C 8.751809 7.456987 6.356922 6.852716 8.239428 15 C 9.128755 7.766818 6.853210 7.582082 8.968669 16 C 10.496414 9.126324 8.239936 8.968631 10.356319 17 C 11.448266 10.109575 9.103803 9.671542 11.060120 18 C 11.166565 9.888691 8.751608 9.127924 10.495508 19 C 9.888504 8.646214 7.456655 7.765899 9.125331 20 H 9.858633 8.698896 7.418734 7.528705 8.839805 21 H 12.037980 10.793895 9.605135 9.873674 11.217042 22 H 12.499559 11.151372 10.170968 10.756179 12.145147 23 H 10.913911 9.525402 8.764944 9.613809 10.987979 24 H 8.467105 7.081924 6.312460 7.203493 8.565616 25 H 7.535291 6.404559 5.098263 5.218164 6.552880 26 H 6.339871 4.968454 4.142722 5.067133 6.413671 27 H 5.195208 4.186119 2.802710 2.805725 4.159097 28 H 4.002958 2.611000 2.160312 3.459663 4.597525 29 H 2.150631 1.087762 2.156452 3.398710 3.868434 30 H 1.086927 2.150355 3.422028 3.876248 3.400793 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157840 2.489074 0.000000 9 H 3.399222 4.293188 2.456235 0.000000 10 C 4.287193 5.373675 4.673147 2.771111 0.000000 11 C 5.250928 6.321407 5.126367 2.796074 1.354154 12 C 6.643482 7.722701 6.560841 4.188362 2.467036 13 C 7.691142 8.749143 7.302091 4.849795 3.708527 14 C 9.103613 10.170739 8.764196 6.311645 4.994527 15 C 9.671959 10.756584 9.613595 7.203129 5.406017 16 C 11.060555 12.145571 10.987683 8.565171 6.789155 17 C 11.887510 12.962281 11.588241 9.134210 7.691511 18 C 11.447754 12.498970 10.912657 8.465887 7.421157 19 C 10.108927 11.150651 9.524104 7.080652 6.176859 20 H 9.928125 10.933105 9.122319 6.729839 6.267947 21 H 12.237283 13.269687 11.556281 9.137062 8.324106 22 H 12.962324 14.038885 12.674353 10.220048 8.749544 23 H 11.589013 12.675140 11.686409 9.304460 7.302833 24 H 9.135038 10.220885 9.304678 6.974335 4.850596 25 H 7.605803 8.621544 6.915613 4.478804 4.017922 26 H 6.966403 8.052572 7.191473 4.940888 2.680783 27 H 5.191122 6.207100 4.622820 2.169906 2.121056 28 H 4.822780 5.887698 5.559969 3.837157 1.090673 29 H 3.399842 4.298690 4.955415 4.305227 2.660666 30 H 2.157123 2.490651 4.301931 4.962273 4.621484 11 12 13 14 15 11 C 0.000000 12 C 1.442629 0.000000 13 C 2.466904 1.354158 0.000000 14 C 3.854256 2.528858 1.462119 0.000000 15 C 4.512229 3.070219 2.529696 1.409962 0.000000 16 C 5.898817 4.458139 3.796674 2.437235 1.390838 17 C 6.643518 5.251076 4.287216 2.825962 2.421794 18 C 6.227800 4.962283 3.763032 2.442606 2.789306 19 C 4.929687 3.759520 2.471453 1.408466 2.412032 20 H 4.942613 4.014360 2.660656 2.156455 3.398688 21 H 7.079111 5.892015 4.621452 3.422013 3.876211 22 H 7.722747 6.321561 5.373698 3.912501 3.405858 23 H 6.561075 5.126554 4.673155 3.417158 2.146392 24 H 4.188641 2.796240 2.771064 2.166301 1.086107 25 H 2.668132 2.093804 1.090684 2.160316 3.459666 26 H 2.157712 1.089590 2.121127 2.802963 2.806132 27 H 1.089583 2.157639 2.680456 4.142389 5.066997 28 H 2.093875 2.668491 4.018260 5.098916 5.219261 29 H 4.014375 4.942933 6.268215 7.419396 7.529980 30 H 5.891988 7.079333 8.324159 9.605538 9.874757 16 17 18 19 20 16 C 0.000000 17 C 1.398678 0.000000 18 C 2.412341 1.395535 0.000000 19 C 2.780679 2.416314 1.393085 0.000000 20 H 3.868434 3.399854 2.150626 1.087758 0.000000 21 H 3.400778 2.157124 1.086926 2.150340 2.470964 22 H 2.160718 1.086542 2.158797 3.402753 4.298697 23 H 1.086987 2.157850 3.398986 3.867656 4.955413 24 H 2.141656 3.399230 3.875302 3.402949 4.305172 25 H 4.597546 4.822804 4.002948 2.610985 2.331339 26 H 4.159516 5.191504 5.195487 4.186336 4.673418 27 H 6.413508 6.966096 6.339394 4.967937 4.740909 28 H 6.554024 7.606729 7.535903 6.405013 6.671483 29 H 8.841206 9.929210 9.859253 8.699284 8.885684 30 H 11.218248 12.238090 12.038236 10.793923 10.822082 21 22 23 24 25 21 H 0.000000 22 H 2.490663 0.000000 23 H 4.301935 2.489105 0.000000 24 H 4.962226 4.293213 2.456260 0.000000 25 H 4.665079 5.887717 5.559977 3.837111 0.000000 26 H 6.214948 6.207497 4.623237 2.170315 3.069809 27 H 7.069566 8.052264 7.191382 4.940873 2.417837 28 H 8.512500 8.622523 6.916929 4.480151 4.573228 29 H 10.822515 10.934291 9.124038 6.731450 6.671299 30 H 12.942088 13.270599 11.557876 9.138536 8.512015 26 27 28 29 30 26 H 0.000000 27 H 3.098696 0.000000 28 H 2.418451 3.069808 0.000000 29 H 4.741543 4.673272 2.331347 0.000000 30 H 7.070141 6.214700 4.665115 2.470998 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5764984 0.1440993 0.1364891 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9276821532 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003466 0.000298 -0.000159 Rot= 1.000000 -0.000016 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117316389 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014167 0.000004377 0.000008338 2 6 0.000011782 -0.000016483 0.000002807 3 6 -0.000022958 0.000025088 0.000013021 4 6 0.000011925 -0.000013098 -0.000008069 5 6 0.000005400 0.000016210 -0.000006227 6 6 0.000001891 -0.000023684 0.000011240 7 1 -0.000001115 -0.000006950 0.000008915 8 1 -0.000000848 0.000001143 -0.000000380 9 1 -0.000020499 0.000014519 -0.000011671 10 6 0.000834749 0.000015252 0.000007409 11 6 -0.000082817 -0.000030217 0.000156524 12 6 -0.000066663 0.000032685 -0.000162933 13 6 0.000832929 -0.000016574 0.000068106 14 6 -0.000022479 -0.000026024 -0.000013885 15 6 0.000013479 0.000010479 0.000009646 16 6 0.000002976 -0.000014970 0.000002098 17 6 0.000000681 0.000024295 -0.000014500 18 6 0.000011613 -0.000001368 -0.000006416 19 6 0.000014011 0.000015380 0.000002134 20 1 -0.000002592 0.000004782 -0.000000322 21 1 -0.000000261 0.000019547 -0.000012388 22 1 -0.000001298 0.000006274 -0.000009012 23 1 -0.000003403 -0.000000936 -0.000000081 24 1 -0.000023845 -0.000012087 0.000008253 25 1 -0.000167950 0.000015493 -0.000013508 26 1 -0.000578524 -0.000001777 -0.000010277 27 1 -0.000580038 0.000000109 -0.000042230 28 1 -0.000170600 -0.000014942 0.000000848 29 1 -0.000005006 -0.000006435 -0.000000546 30 1 -0.000004707 -0.000020087 0.000013106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834749 RMS 0.000156382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656725 RMS 0.000097581 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.00170 0.01712 0.01785 0.01879 Eigenvalues --- 0.02003 0.02022 0.02056 0.02073 0.02107 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02306 0.02353 0.02426 0.02531 0.02560 Eigenvalues --- 0.02607 0.02639 0.02714 0.02737 0.02841 Eigenvalues --- 0.02890 0.11995 0.12222 0.12711 0.13398 Eigenvalues --- 0.13916 0.14594 0.14985 0.15546 0.15678 Eigenvalues --- 0.15815 0.15889 0.15950 0.15995 0.16009 Eigenvalues --- 0.16884 0.17566 0.20427 0.20948 0.21670 Eigenvalues --- 0.21811 0.21965 0.22390 0.22533 0.23571 Eigenvalues --- 0.24426 0.26783 0.33113 0.33732 0.34619 Eigenvalues --- 0.34852 0.34987 0.35053 0.35060 0.35114 Eigenvalues --- 0.35150 0.35176 0.35180 0.35214 0.35218 Eigenvalues --- 0.35243 0.35421 0.35523 0.36312 0.38480 Eigenvalues --- 0.39498 0.41784 0.42062 0.42301 0.42741 Eigenvalues --- 0.44502 0.45413 0.45822 0.46936 0.47463 Eigenvalues --- 0.48589 0.56734 0.579411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57238199D-05 EMin= 1.62871769D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00813907 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00002 0.00000 -0.00005 -0.00005 2.63249 R2 2.63718 0.00000 0.00000 0.00001 0.00001 2.63718 R3 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R4 2.66162 -0.00003 0.00000 -0.00003 -0.00003 2.66159 R5 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.66447 0.00000 0.00000 0.00003 0.00003 2.66450 R7 2.76301 -0.00003 0.00000 -0.00021 -0.00021 2.76281 R8 2.62828 -0.00002 0.00000 -0.00004 -0.00004 2.62824 R9 2.05246 -0.00002 0.00000 -0.00006 -0.00006 2.05241 R10 2.64312 -0.00004 0.00000 -0.00007 -0.00007 2.64305 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00003 -0.00003 2.05324 R13 2.55898 -0.00002 0.00000 0.00013 0.00013 2.55911 R14 2.06107 -0.00001 0.00000 -0.00002 -0.00002 2.06106 R15 2.72617 -0.00014 0.00000 -0.00060 -0.00060 2.72557 R16 2.05901 -0.00001 0.00000 -0.00003 -0.00003 2.05898 R17 2.55899 -0.00002 0.00000 0.00012 0.00012 2.55911 R18 2.05903 -0.00001 0.00000 -0.00004 -0.00004 2.05899 R19 2.76300 -0.00004 0.00000 -0.00019 -0.00019 2.76282 R20 2.06109 -0.00001 0.00000 -0.00003 -0.00003 2.06107 R21 2.66444 0.00000 0.00000 0.00005 0.00005 2.66449 R22 2.66162 -0.00003 0.00000 -0.00003 -0.00003 2.66158 R23 2.62830 -0.00002 0.00000 -0.00005 -0.00005 2.62825 R24 2.05245 -0.00002 0.00000 -0.00005 -0.00005 2.05240 R25 2.64312 -0.00004 0.00000 -0.00008 -0.00008 2.64304 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63718 0.00000 0.00000 0.00001 0.00001 2.63719 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R29 2.63255 -0.00002 0.00000 -0.00005 -0.00005 2.63250 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09623 0.00001 0.00000 0.00005 0.00005 2.09628 A2 2.08973 0.00000 0.00000 -0.00004 -0.00004 2.08970 A3 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09721 A4 2.11803 0.00000 0.00000 -0.00001 -0.00001 2.11802 A5 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A6 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 A7 2.05424 0.00000 0.00000 -0.00005 -0.00005 2.05419 A8 2.07411 0.00000 0.00000 0.00007 0.00007 2.07418 A9 2.15484 0.00001 0.00000 -0.00003 -0.00003 2.15481 A10 2.11113 0.00000 0.00000 0.00005 0.00005 2.11118 A11 2.09215 0.00000 0.00000 -0.00003 -0.00003 2.09211 A12 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 A13 2.10304 0.00000 0.00000 -0.00002 -0.00002 2.10302 A14 2.08648 0.00001 0.00000 0.00000 0.00000 2.08648 A15 2.09367 0.00000 0.00000 0.00002 0.00002 2.09368 A16 2.08371 0.00000 0.00000 -0.00002 -0.00002 2.08369 A17 2.10049 0.00000 0.00000 0.00002 0.00002 2.10051 A18 2.09899 0.00000 0.00000 0.00001 0.00001 2.09899 A19 2.22929 0.00001 0.00000 0.00005 0.00005 2.22935 A20 2.00425 0.00000 0.00000 0.00008 0.00008 2.00433 A21 2.04964 -0.00002 0.00000 -0.00013 -0.00013 2.04951 A22 2.16006 -0.00004 0.00000 -0.00007 -0.00009 2.15997 A23 2.09537 0.00000 0.00000 -0.00019 -0.00022 2.09515 A24 2.02774 0.00004 0.00000 0.00019 0.00017 2.02791 A25 2.15985 -0.00001 0.00000 0.00005 0.00003 2.15988 A26 2.02784 0.00003 0.00000 0.00012 0.00010 2.02794 A27 2.09547 -0.00002 0.00000 -0.00023 -0.00026 2.09522 A28 2.22943 -0.00002 0.00000 -0.00007 -0.00007 2.22936 A29 2.04951 0.00000 0.00000 -0.00004 -0.00004 2.04947 A30 2.00425 0.00002 0.00000 0.00011 0.00011 2.00436 A31 2.15487 -0.00002 0.00000 -0.00007 -0.00007 2.15480 A32 2.07409 0.00001 0.00000 0.00009 0.00009 2.07419 A33 2.05422 0.00000 0.00000 -0.00002 -0.00002 2.05420 A34 2.11116 0.00001 0.00000 0.00002 0.00002 2.11118 A35 2.09208 0.00000 0.00000 -0.00003 -0.00003 2.09205 A36 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 A37 2.10303 -0.00001 0.00000 -0.00001 -0.00001 2.10302 A38 2.08647 0.00001 0.00000 0.00004 0.00004 2.08651 A39 2.09369 0.00000 0.00000 -0.00002 -0.00002 2.09366 A40 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A41 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A42 2.10050 0.00000 0.00000 0.00001 0.00001 2.10052 A43 2.09626 0.00001 0.00000 0.00003 0.00003 2.09629 A44 2.09722 0.00000 0.00000 -0.00002 -0.00002 2.09720 A45 2.08971 0.00000 0.00000 -0.00001 -0.00001 2.08970 A46 2.11802 -0.00001 0.00000 -0.00002 -0.00002 2.11800 A47 2.07611 0.00000 0.00000 -0.00003 -0.00003 2.07609 A48 2.08905 0.00001 0.00000 0.00004 0.00004 2.08909 D1 -0.00019 0.00000 0.00000 0.00010 0.00010 -0.00009 D2 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D3 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D4 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D5 0.00012 0.00000 0.00000 0.00003 0.00003 0.00016 D6 -3.14143 0.00000 0.00000 -0.00007 -0.00007 -3.14150 D7 3.14141 0.00000 0.00000 0.00017 0.00017 3.14159 D8 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D9 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00009 D10 -3.14104 -0.00001 0.00000 -0.00055 -0.00055 -3.14159 D11 -3.14149 0.00000 0.00000 -0.00005 -0.00005 -3.14154 D12 0.00059 -0.00001 0.00000 -0.00045 -0.00045 0.00015 D13 0.00012 0.00000 0.00000 0.00007 0.00007 0.00019 D14 3.14103 0.00001 0.00000 0.00043 0.00043 3.14146 D15 3.14120 0.00001 0.00000 0.00049 0.00049 -3.14149 D16 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D17 3.13656 -0.00001 0.00000 0.00303 0.00303 3.13959 D18 -0.00703 0.00006 0.00000 0.00394 0.00394 -0.00309 D19 -0.00452 -0.00001 0.00000 0.00261 0.00261 -0.00191 D20 3.13508 0.00005 0.00000 0.00352 0.00352 3.13860 D21 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D22 3.14136 0.00000 0.00000 0.00014 0.00014 3.14150 D23 -3.14110 -0.00001 0.00000 -0.00030 -0.00030 -3.14140 D24 0.00044 0.00000 0.00000 -0.00021 -0.00021 0.00023 D25 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D26 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D27 -3.14149 0.00000 0.00000 -0.00020 -0.00020 3.14150 D28 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D29 -3.13376 -0.00009 0.00000 0.00414 0.00413 -3.12963 D30 0.00139 0.00001 0.00000 -0.00886 -0.00886 -0.00747 D31 0.00987 -0.00015 0.00000 0.00321 0.00321 0.01308 D32 -3.13817 -0.00005 0.00000 -0.00979 -0.00979 3.13523 D33 3.07876 0.00066 0.00000 0.00000 0.00000 3.07876 D34 -0.05664 0.00056 0.00000 0.01239 0.01239 -0.04425 D35 -0.05662 0.00056 0.00000 0.01254 0.01254 -0.04408 D36 3.09117 0.00047 0.00000 0.02493 0.02493 3.11610 D37 -3.13355 -0.00008 0.00000 0.00434 0.00434 -3.12921 D38 0.00970 -0.00015 0.00000 0.00345 0.00345 0.01315 D39 0.00162 0.00001 0.00000 -0.00850 -0.00850 -0.00688 D40 -3.13832 -0.00005 0.00000 -0.00939 -0.00939 3.13548 D41 -0.00619 -0.00001 0.00000 0.00386 0.00386 -0.00233 D42 3.13440 -0.00001 0.00000 0.00410 0.00410 3.13850 D43 3.13379 0.00005 0.00000 0.00473 0.00473 3.13852 D44 -0.00881 0.00006 0.00000 0.00497 0.00497 -0.00384 D45 3.14020 0.00001 0.00000 0.00033 0.00033 3.14052 D46 -0.00222 0.00002 0.00000 0.00086 0.00086 -0.00136 D47 -0.00040 0.00000 0.00000 0.00009 0.00009 -0.00031 D48 3.14037 0.00001 0.00000 0.00062 0.00062 3.14099 D49 -3.14012 -0.00001 0.00000 -0.00040 -0.00040 -3.14052 D50 0.00093 -0.00001 0.00000 -0.00029 -0.00029 0.00063 D51 0.00053 0.00000 0.00000 -0.00018 -0.00018 0.00035 D52 3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14150 D53 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D54 3.14121 0.00000 0.00000 0.00021 0.00021 3.14142 D55 -3.14080 -0.00001 0.00000 -0.00049 -0.00049 -3.14129 D56 0.00044 -0.00001 0.00000 -0.00031 -0.00031 0.00012 D57 0.00035 0.00000 0.00000 -0.00009 -0.00009 0.00026 D58 -3.14154 0.00000 0.00000 0.00004 0.00004 -3.14150 D59 -3.14089 0.00000 0.00000 -0.00026 -0.00026 -3.14115 D60 0.00040 0.00000 0.00000 -0.00013 -0.00013 0.00027 D61 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D62 3.14122 0.00000 0.00000 0.00012 0.00012 3.14134 D63 -3.14152 0.00000 0.00000 -0.00012 -0.00012 3.14154 D64 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D65 -0.00021 0.00000 0.00000 0.00013 0.00013 -0.00009 D66 -3.14126 0.00000 0.00000 0.00002 0.00002 -3.14124 D67 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D68 0.00047 0.00000 0.00000 -0.00009 -0.00009 0.00038 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.034441 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-1.288433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351417 1.230749 -0.303549 2 6 0 1.306619 1.454795 1.070639 3 6 0 1.305802 0.385882 1.987788 4 6 0 1.351884 -0.923888 1.467733 5 6 0 1.396743 -1.147847 0.095811 6 6 0 1.396868 -0.073029 -0.799154 7 1 0 1.431985 -0.252306 -1.870214 8 1 0 1.431858 -2.167177 -0.280047 9 1 0 1.352909 -1.774349 2.143234 10 6 0 1.257615 0.684007 3.418273 11 6 0 1.246888 -0.195264 4.448171 12 6 0 1.183582 0.195613 5.835062 13 6 0 1.102197 -0.683805 6.861669 14 6 0 1.019527 -0.385842 8.290615 15 6 0 1.016214 0.923909 8.812728 16 6 0 0.934278 1.147763 10.182960 17 6 0 0.853186 0.072843 11.074115 18 6 0 0.855412 -1.230935 10.576429 19 6 0 0.937532 -1.454876 9.203945 20 1 0 0.938409 -2.473860 8.823305 21 1 0 0.793140 -2.075591 11.257620 22 1 0 0.789236 0.252042 12.143855 23 1 0 0.933688 2.167075 10.560499 24 1 0 1.078596 1.774401 8.140160 25 1 0 1.096942 -1.745979 6.614044 26 1 0 1.186321 1.266979 6.033377 27 1 0 1.269046 -1.266617 4.251021 28 1 0 1.228259 1.746183 3.664182 29 1 0 1.271554 2.473800 1.449611 30 1 0 1.350970 2.075324 -0.987682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.442562 1.408453 0.000000 4 C 2.789247 2.412026 1.409992 0.000000 5 C 2.412315 2.780676 2.437247 1.390806 0.000000 6 C 1.395538 2.416302 2.825940 2.421727 1.398641 7 H 2.158792 3.402724 3.912466 3.405779 2.160669 8 H 3.398960 3.867651 3.417173 2.146368 1.086984 9 H 3.875224 3.402936 2.166328 1.086088 2.141580 10 C 3.762935 2.471417 1.462015 2.529589 3.796551 11 C 4.962185 3.759519 2.528771 3.070004 4.457904 12 C 6.227537 4.929544 3.853914 4.511670 5.898247 13 C 7.420780 6.176684 4.994036 5.405047 6.788146 14 C 8.751181 7.456435 6.356346 6.852129 8.238796 15 C 9.127596 7.765701 6.852236 7.581291 8.967810 16 C 10.495130 9.125092 8.238891 8.967793 10.355398 17 C 11.447280 10.108656 9.102977 9.670819 11.059327 18 C 11.166013 9.888215 8.751097 9.127383 10.494918 19 C 9.888191 8.645986 7.456335 7.765476 9.124870 20 H 9.858711 8.699066 7.418719 7.528467 8.839544 21 H 12.037616 10.793604 9.604763 9.873222 11.216552 22 H 12.498471 11.150355 10.170076 10.755416 12.144305 23 H 10.912321 9.523858 8.763703 9.612874 10.986939 24 H 8.465589 7.080414 6.311203 7.202550 8.564596 25 H 7.535169 6.404550 5.098107 5.217792 6.552481 26 H 6.339179 4.967747 4.142149 5.066795 6.413295 27 H 5.194972 4.185968 2.802558 2.805534 4.158869 28 H 4.002965 2.611037 2.160261 3.459617 4.597507 29 H 2.150610 1.087759 2.156435 3.398686 3.868433 30 H 1.086897 2.150281 3.421941 3.876124 3.400718 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157812 2.489049 0.000000 9 H 3.399128 4.293091 2.456183 0.000000 10 C 4.287095 5.373563 4.673027 2.770978 0.000000 11 C 5.250890 6.321353 5.126275 2.795976 1.354224 12 C 6.643077 7.722280 6.560409 4.187961 2.466755 13 C 7.690779 8.748756 7.301587 4.849306 3.708375 14 C 9.102974 10.170074 8.763527 6.311053 4.994095 15 C 9.670938 10.755538 9.612810 7.202507 5.405180 16 C 11.059437 12.144419 10.986852 8.564531 6.788270 17 C 11.886605 12.961342 11.587473 9.133591 7.690839 18 C 11.447175 12.498364 10.912008 8.465317 7.420780 19 C 10.108535 11.150232 9.523541 7.080130 6.176672 20 H 9.928036 10.932991 9.121873 6.729375 6.268046 21 H 12.236852 13.269233 11.555696 9.136527 8.323851 22 H 12.961342 14.037865 12.673552 10.219414 8.748815 23 H 11.587680 12.673766 11.685519 9.303813 7.301768 24 H 9.133763 10.219590 9.303801 6.973664 4.849456 25 H 7.605539 8.621251 6.915061 4.478222 4.017911 26 H 6.965876 8.052039 7.191177 4.940713 2.680244 27 H 5.190883 6.206843 4.622563 2.169699 2.120976 28 H 4.822792 5.887700 5.559926 3.837052 1.090665 29 H 3.399850 4.298678 4.955409 4.305171 2.660673 30 H 2.157097 2.490640 4.301873 4.962119 4.621354 11 12 13 14 15 11 C 0.000000 12 C 1.442310 0.000000 13 C 2.466694 1.354223 0.000000 14 C 3.853880 2.528783 1.462020 0.000000 15 C 4.511665 3.070004 2.529579 1.409986 0.000000 16 C 5.898241 4.457910 3.796552 2.437249 1.390813 17 C 6.643043 5.250896 4.287100 2.825940 2.421728 18 C 6.227473 4.962187 3.762938 2.442553 2.789239 19 C 4.929474 3.759525 2.471421 1.408449 2.412024 20 H 4.942566 4.014448 2.660666 2.156423 3.398677 21 H 7.078851 5.891940 4.621361 3.421933 3.876115 22 H 7.722247 6.321358 5.373569 3.912466 3.405780 23 H 6.560435 5.126292 4.673035 3.417181 2.146387 24 H 4.187921 2.795903 2.770897 2.166281 1.086083 25 H 2.667997 2.093824 1.090669 2.160290 3.459629 26 H 2.157476 1.089570 2.121015 2.802635 2.805606 27 H 1.089567 2.157453 2.680110 4.142021 5.066705 28 H 2.093849 2.668142 4.018041 5.098331 5.218105 29 H 4.014458 4.942677 6.268135 7.418922 7.528801 30 H 5.891935 7.078924 8.323881 9.604894 9.873492 16 17 18 19 20 16 C 0.000000 17 C 1.398637 0.000000 18 C 2.412311 1.395540 0.000000 19 C 2.780685 2.416314 1.393057 0.000000 20 H 3.868440 3.399868 2.150627 1.087757 0.000000 21 H 3.400710 2.157093 1.086897 2.150284 2.470953 22 H 2.160663 1.086529 2.158801 3.402739 4.298703 23 H 1.086984 2.157797 3.398949 3.867658 4.955415 24 H 2.141620 3.399147 3.875212 3.402906 4.305120 25 H 4.597538 4.822838 4.003012 2.611080 2.331475 26 H 4.158939 5.190952 5.195036 4.186036 4.673226 27 H 6.413205 6.965752 6.339018 4.967574 4.740521 28 H 6.552785 7.605778 7.535344 6.404707 6.671531 29 H 8.839882 9.928278 9.858856 8.699181 8.886039 30 H 11.216828 12.237020 12.037674 10.793633 10.822234 21 22 23 24 25 21 H 0.000000 22 H 2.490643 0.000000 23 H 4.301854 2.489023 0.000000 24 H 4.962105 4.293121 2.456264 0.000000 25 H 4.665162 5.887748 5.559960 3.836983 0.000000 26 H 6.214507 6.206909 4.622644 2.169704 3.069704 27 H 7.069184 8.051917 7.191121 4.940593 2.417289 28 H 8.512085 8.621488 6.915426 4.478568 4.573197 29 H 10.822333 10.933238 9.122309 6.729772 6.671461 30 H 12.941743 13.269408 11.556082 9.136861 8.511941 26 27 28 29 30 26 H 0.000000 27 H 3.098830 0.000000 28 H 2.417536 3.069692 0.000000 29 H 4.740737 4.673182 2.331443 0.000000 30 H 7.069356 6.214443 4.665108 2.470928 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5759393 0.1441233 0.1365076 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9589717607 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001350 -0.000030 0.000053 Rot= 1.000000 -0.000002 0.000001 -0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117329177 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000251 -0.000006023 -0.000008484 2 6 -0.000002847 -0.000003132 0.000011222 3 6 0.000004211 -0.000011036 -0.000024308 4 6 -0.000000759 -0.000000283 0.000003880 5 6 0.000001484 -0.000002602 -0.000000049 6 6 0.000000020 -0.000000263 0.000003096 7 1 0.000000855 -0.000005481 -0.000000546 8 1 0.000000983 -0.000002294 -0.000000649 9 1 0.000000519 -0.000000358 0.000002135 10 6 0.000815510 0.000008721 0.000076364 11 6 -0.000822084 -0.000051137 -0.000062879 12 6 -0.000819047 0.000047966 -0.000019190 13 6 0.000821387 -0.000002057 0.000005064 14 6 -0.000001446 0.000010046 0.000018807 15 6 0.000000379 -0.000005145 -0.000002054 16 6 -0.000001683 0.000005705 -0.000001730 17 6 -0.000000501 -0.000002719 -0.000001546 18 6 -0.000000029 0.000007001 0.000008225 19 6 -0.000000352 0.000005036 -0.000012053 20 1 0.000001458 0.000002552 0.000003612 21 1 0.000000418 0.000003556 0.000001158 22 1 0.000000444 0.000004175 0.000000067 23 1 -0.000000475 0.000003556 -0.000002271 24 1 -0.000001065 0.000002969 0.000003580 25 1 -0.000000654 0.000001008 0.000001455 26 1 -0.000000200 0.000000449 0.000006991 27 1 0.000004108 -0.000001171 -0.000005871 28 1 -0.000000075 -0.000001169 -0.000001019 29 1 -0.000000127 -0.000003137 -0.000000801 30 1 -0.000000180 -0.000004731 -0.000002204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822084 RMS 0.000173323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856102 RMS 0.000100947 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-05 DEPred=-1.29D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 9.9379D-01 1.1433D-01 Trust test= 9.93D-01 RLast= 3.81D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00170 0.01723 0.01785 0.01879 Eigenvalues --- 0.02003 0.02022 0.02056 0.02073 0.02108 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02304 0.02353 0.02428 0.02532 0.02558 Eigenvalues --- 0.02607 0.02638 0.02713 0.02737 0.02842 Eigenvalues --- 0.02891 0.11997 0.12223 0.12711 0.13397 Eigenvalues --- 0.13916 0.14594 0.14984 0.15548 0.15678 Eigenvalues --- 0.15815 0.15889 0.15950 0.15995 0.16009 Eigenvalues --- 0.16883 0.17566 0.20427 0.20948 0.21671 Eigenvalues --- 0.21811 0.21965 0.22390 0.22534 0.23573 Eigenvalues --- 0.24426 0.26790 0.33134 0.33739 0.34620 Eigenvalues --- 0.34852 0.34987 0.35053 0.35060 0.35114 Eigenvalues --- 0.35150 0.35177 0.35180 0.35214 0.35218 Eigenvalues --- 0.35243 0.35421 0.35523 0.36322 0.38477 Eigenvalues --- 0.39497 0.41785 0.42064 0.42301 0.42741 Eigenvalues --- 0.44498 0.45413 0.45822 0.46936 0.47464 Eigenvalues --- 0.48589 0.56733 0.579271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.82458548D-08 EMin= 1.62926151D-03 Quartic linear search produced a step of -0.00636. Iteration 1 RMS(Cart)= 0.00025565 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00001 0.00000 0.00002 0.00002 2.63251 R2 2.63718 0.00000 0.00000 -0.00001 -0.00001 2.63718 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.66159 -0.00001 0.00000 -0.00002 -0.00002 2.66157 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66450 0.00000 0.00000 -0.00002 -0.00002 2.66448 R7 2.76281 0.00002 0.00000 0.00006 0.00007 2.76287 R8 2.62824 0.00000 0.00000 0.00001 0.00001 2.62825 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55911 -0.00004 0.00000 -0.00008 -0.00008 2.55904 R14 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R15 2.72557 0.00002 0.00000 0.00008 0.00008 2.72566 R16 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R17 2.55911 -0.00003 0.00000 -0.00007 -0.00007 2.55904 R18 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R19 2.76282 0.00002 0.00000 0.00005 0.00005 2.76287 R20 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R21 2.66449 0.00000 0.00000 -0.00002 -0.00002 2.66447 R22 2.66158 0.00000 0.00000 -0.00001 -0.00001 2.66157 R23 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R24 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R25 2.64304 0.00000 0.00000 0.00001 0.00001 2.64305 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63719 -0.00001 0.00000 -0.00001 -0.00001 2.63718 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63250 0.00000 0.00000 0.00001 0.00001 2.63251 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A2 2.08970 0.00000 0.00000 0.00001 0.00001 2.08971 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11802 0.00000 0.00000 -0.00001 -0.00001 2.11801 A5 2.08907 0.00000 0.00000 0.00001 0.00001 2.08908 A6 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 A7 2.05419 0.00000 0.00000 0.00002 0.00002 2.05421 A8 2.07418 -0.00001 0.00000 -0.00003 -0.00003 2.07415 A9 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A10 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A11 2.09211 0.00000 0.00000 -0.00001 -0.00001 2.09211 A12 2.07989 0.00000 0.00000 0.00002 0.00002 2.07991 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08648 0.00000 0.00000 0.00002 0.00002 2.08650 A15 2.09368 0.00000 0.00000 -0.00002 -0.00002 2.09366 A16 2.08369 0.00000 0.00000 0.00001 0.00001 2.08369 A17 2.10051 0.00000 0.00000 0.00001 0.00001 2.10051 A18 2.09899 0.00000 0.00000 -0.00001 -0.00001 2.09898 A19 2.22935 0.00000 0.00000 0.00000 0.00000 2.22934 A20 2.00433 0.00000 0.00000 -0.00001 -0.00001 2.00432 A21 2.04951 0.00000 0.00000 0.00001 0.00001 2.04952 A22 2.15997 -0.00001 0.00000 -0.00006 -0.00006 2.15991 A23 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 A24 2.02791 0.00001 0.00000 0.00007 0.00007 2.02798 A25 2.15988 -0.00001 0.00000 -0.00008 -0.00008 2.15980 A26 2.02794 0.00001 0.00000 0.00009 0.00009 2.02803 A27 2.09522 0.00001 0.00000 -0.00001 -0.00001 2.09521 A28 2.22936 0.00001 0.00000 0.00007 0.00007 2.22942 A29 2.04947 -0.00001 0.00000 -0.00002 -0.00002 2.04945 A30 2.00436 -0.00001 0.00000 -0.00005 -0.00005 2.00431 A31 2.15480 0.00001 0.00000 0.00005 0.00005 2.15485 A32 2.07419 -0.00001 0.00000 -0.00005 -0.00005 2.07414 A33 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 A34 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A35 2.09205 0.00000 0.00000 0.00003 0.00003 2.09208 A36 2.07995 0.00000 0.00000 -0.00003 -0.00003 2.07992 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08650 A39 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A40 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A41 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A42 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A43 2.09629 0.00000 0.00000 -0.00001 -0.00001 2.09628 A44 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 A45 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A46 2.11800 0.00000 0.00000 0.00001 0.00001 2.11801 A47 2.07609 0.00000 0.00000 0.00001 0.00001 2.07610 A48 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08908 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D3 -3.14152 0.00000 0.00000 0.00001 0.00002 -3.14150 D4 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D5 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D6 -3.14150 0.00000 0.00000 0.00002 0.00002 -3.14148 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D10 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D11 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D13 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 D14 3.14146 0.00000 0.00000 0.00001 0.00000 3.14147 D15 -3.14149 0.00000 0.00000 0.00003 0.00003 -3.14147 D16 -0.00023 0.00000 -0.00001 0.00001 0.00000 -0.00022 D17 3.13959 0.00000 -0.00002 -0.00006 -0.00008 3.13951 D18 -0.00309 0.00000 -0.00003 -0.00008 -0.00010 -0.00319 D19 -0.00191 0.00000 -0.00002 -0.00006 -0.00008 -0.00198 D20 3.13860 0.00000 -0.00002 -0.00008 -0.00010 3.13850 D21 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D22 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D23 -3.14140 0.00000 0.00000 0.00000 0.00001 -3.14139 D24 0.00023 0.00000 0.00000 0.00001 0.00001 0.00025 D25 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D27 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14150 D28 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D29 -3.12963 -0.00022 -0.00003 -0.00009 -0.00012 -3.12975 D30 -0.00747 0.00022 0.00006 -0.00005 0.00000 -0.00747 D31 0.01308 -0.00022 -0.00002 -0.00008 -0.00010 0.01298 D32 3.13523 0.00022 0.00006 -0.00004 0.00003 3.13525 D33 3.07876 0.00086 0.00000 0.00000 0.00000 3.07876 D34 -0.04425 0.00044 -0.00008 0.00003 -0.00005 -0.04430 D35 -0.04408 0.00043 -0.00008 -0.00004 -0.00012 -0.04420 D36 3.11610 0.00001 -0.00016 -0.00001 -0.00017 3.11593 D37 -3.12921 -0.00022 -0.00003 -0.00007 -0.00010 -3.12930 D38 0.01315 -0.00022 -0.00002 -0.00008 -0.00010 0.01305 D39 -0.00688 0.00022 0.00005 -0.00010 -0.00004 -0.00692 D40 3.13548 0.00022 0.00006 -0.00010 -0.00004 3.13544 D41 -0.00233 0.00000 -0.00002 -0.00006 -0.00008 -0.00241 D42 3.13850 0.00000 -0.00003 -0.00001 -0.00004 3.13846 D43 3.13852 0.00000 -0.00003 -0.00005 -0.00008 3.13844 D44 -0.00384 0.00000 -0.00003 -0.00001 -0.00004 -0.00388 D45 3.14052 0.00000 0.00000 0.00005 0.00005 3.14057 D46 -0.00136 0.00000 -0.00001 0.00004 0.00003 -0.00133 D47 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D48 3.14099 0.00000 0.00000 -0.00001 -0.00001 3.14098 D49 -3.14052 0.00000 0.00000 -0.00005 -0.00005 -3.14058 D50 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D51 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00033 D52 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D53 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D54 3.14142 0.00000 0.00000 -0.00002 -0.00002 3.14140 D55 -3.14129 0.00000 0.00000 0.00002 0.00002 -3.14127 D56 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D57 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D58 -3.14150 0.00000 0.00000 -0.00003 -0.00004 -3.14154 D59 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D60 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00027 D61 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D62 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D63 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D64 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D65 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D66 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D67 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D68 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.067582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.462 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3542 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4423 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3542 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.462 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1079 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7308 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3535 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6949 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9517 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6965 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8419 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4616 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9617 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8692 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1691 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4941 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5467 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9591 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3864 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3502 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2634 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7321 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8396 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4283 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7571 -DE/DX = 0.0 ! ! A23 A(10,11,27) 120.0435 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.1907 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7519 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1925 -DE/DX = 0.0 ! ! A27 A(13,12,26) 120.0471 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.7328 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4258 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8414 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4608 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8422 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.697 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9617 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8657 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1726 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.494 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5479 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9581 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3861 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2632 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3507 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1084 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1608 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7308 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3527 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.951 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.005 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9868 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9957 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.009 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9945 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9996 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.005 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0002 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9969 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0083 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0111 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.9925 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9943 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.0129 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 179.8853 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -0.1769 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -0.1092 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 179.8286 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0074 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.995 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9889 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0134 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0029 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9994 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9948 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0017 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.3144 -DE/DX = -0.0002 ! ! D30 D(3,10,11,27) -0.4282 -DE/DX = 0.0002 ! ! D31 D(28,10,11,12) 0.7492 -DE/DX = -0.0002 ! ! D32 D(28,10,11,27) 179.6353 -DE/DX = 0.0002 ! ! D33 D(10,11,12,13) 176.3999 -DE/DX = 0.0009 ! ! D34 D(10,11,12,26) -2.5351 -DE/DX = 0.0004 ! ! D35 D(27,11,12,13) -2.5256 -DE/DX = 0.0004 ! ! D36 D(27,11,12,26) 178.5393 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.2903 -DE/DX = -0.0002 ! ! D38 D(11,12,13,25) 0.7535 -DE/DX = -0.0002 ! ! D39 D(26,12,13,14) -0.3942 -DE/DX = 0.0002 ! ! D40 D(26,12,13,25) 179.6496 -DE/DX = 0.0002 ! ! D41 D(12,13,14,15) -0.1333 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 179.8228 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 179.8238 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -0.2201 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.9388 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.0779 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0178 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.9656 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.9387 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0363 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0199 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9949 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0007 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9904 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.9827 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.007 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0147 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9949 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9749 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0155 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0127 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9858 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.997 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0046 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0049 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9798 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9966 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01815971 RMS(Int)= 0.00369780 Iteration 2 RMS(Cart)= 0.00017938 RMS(Int)= 0.00369725 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00369725 Iteration 1 RMS(Cart)= 0.00924233 RMS(Int)= 0.00188187 Iteration 2 RMS(Cart)= 0.00470473 RMS(Int)= 0.00210390 Iteration 3 RMS(Cart)= 0.00239475 RMS(Int)= 0.00235725 Iteration 4 RMS(Cart)= 0.00121890 RMS(Int)= 0.00251158 Iteration 5 RMS(Cart)= 0.00062040 RMS(Int)= 0.00259539 Iteration 6 RMS(Cart)= 0.00031577 RMS(Int)= 0.00263927 Iteration 7 RMS(Cart)= 0.00016072 RMS(Int)= 0.00266190 Iteration 8 RMS(Cart)= 0.00008180 RMS(Int)= 0.00267350 Iteration 9 RMS(Cart)= 0.00004163 RMS(Int)= 0.00267942 Iteration 10 RMS(Cart)= 0.00002119 RMS(Int)= 0.00268243 Iteration 11 RMS(Cart)= 0.00001079 RMS(Int)= 0.00268397 Iteration 12 RMS(Cart)= 0.00000549 RMS(Int)= 0.00268475 Iteration 13 RMS(Cart)= 0.00000279 RMS(Int)= 0.00268515 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00268535 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400551 1.231222 -0.302518 2 6 0 1.333694 1.455232 1.070805 3 6 0 1.296332 0.385954 1.986814 4 6 0 1.328795 -0.924143 1.466561 5 6 0 1.395682 -1.148070 0.095513 6 6 0 1.432050 -0.072888 -0.798336 7 1 0 1.484291 -0.252155 -1.868713 8 1 0 1.419664 -2.167652 -0.280548 9 1 0 1.301768 -1.774882 2.141221 10 6 0 1.226369 0.684098 3.416444 11 6 0 1.180275 -0.195413 4.445159 12 6 0 1.116979 0.195960 5.831957 13 6 0 1.070888 -0.683668 6.860575 14 6 0 1.009971 -0.385797 8.290672 15 6 0 0.993099 0.924190 8.811924 16 6 0 0.933187 1.147841 10.183344 17 6 0 0.888309 0.072471 11.076580 18 6 0 0.904442 -1.231541 10.579767 19 6 0 0.964489 -1.455270 9.206084 20 1 0 0.976428 -2.474452 8.826151 21 1 0 0.870269 -2.076549 11.262560 22 1 0 0.841506 0.251516 12.147245 23 1 0 0.921517 2.167352 10.560178 24 1 0 1.027469 1.775057 8.137771 25 1 0 1.080035 -1.746039 6.613875 26 1 0 1.119241 1.267379 6.029999 27 1 0 1.201951 -1.266822 4.248258 28 1 0 1.211490 1.746507 3.662682 29 1 0 1.309712 2.474490 1.449971 30 1 0 1.428225 2.076073 -0.985797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393077 0.000000 3 C 2.442617 1.408483 0.000000 4 C 2.789334 2.412069 1.409990 0.000000 5 C 2.412360 2.780687 2.437236 1.390823 0.000000 6 C 1.395539 2.416302 2.825954 2.421788 1.398680 7 H 2.158793 3.402736 3.912493 3.405848 2.160718 8 H 3.398998 3.867666 3.417169 2.146383 1.086989 9 H 3.875342 3.403006 2.166352 1.086118 2.141643 10 C 3.763025 2.471475 1.462063 2.529619 3.796589 11 C 4.962282 3.759579 2.528817 3.070041 4.457957 12 C 6.227677 4.929635 3.854010 4.511782 5.898380 13 C 7.421952 6.177815 4.994844 5.405528 6.788757 14 C 8.752726 7.457927 6.357376 6.852734 8.239567 15 C 9.128710 7.766785 6.853013 7.581780 8.968398 16 C 10.496603 9.126514 8.239869 8.968385 10.356130 17 C 11.449409 10.110685 9.104318 9.671594 11.060334 18 C 11.168503 9.890570 8.752641 9.128258 10.496089 19 C 9.890445 8.648128 7.457754 7.766275 9.125942 20 H 9.861262 8.701463 7.420296 7.529355 8.840764 21 H 12.040497 10.796301 9.606504 9.874203 11.217890 22 H 12.500758 11.152521 10.171495 10.756237 12.145378 23 H 10.913477 9.524979 8.764499 9.613381 10.987542 24 H 8.466015 7.080824 6.311590 7.202883 8.564938 25 H 7.536796 6.406099 5.099203 5.218451 6.553338 26 H 6.338865 4.967382 4.141934 5.066720 6.413185 27 H 5.195115 4.186066 2.802625 2.805594 4.158957 28 H 4.003007 2.611053 2.160286 3.459635 4.597520 29 H 2.150624 1.087763 2.156470 3.398727 3.868448 30 H 1.086927 2.150347 3.422034 3.876241 3.400793 6 7 8 9 10 6 C 0.000000 7 H 1.086541 0.000000 8 H 2.157845 2.489092 0.000000 9 H 3.399229 4.293202 2.456244 0.000000 10 C 4.287156 5.373638 4.673071 2.771003 0.000000 11 C 5.250967 6.321442 5.126338 2.796000 1.354222 12 C 6.643218 7.722438 6.560564 4.188066 2.466769 13 C 7.691711 8.749719 7.302020 4.849366 3.709042 14 C 9.104183 10.171330 8.764056 6.311137 4.994958 15 C 9.671812 10.756443 9.613246 7.202676 5.405855 16 C 11.060576 12.145607 10.987365 8.564689 6.789105 17 C 11.888248 12.963071 11.588134 9.133691 7.691948 18 C 11.449109 12.500404 10.912754 8.465350 7.422029 19 C 10.110293 11.152077 9.524225 7.080127 6.177816 20 H 9.930048 10.935111 9.122639 6.729304 6.269277 21 H 12.239096 13.271615 11.556534 9.136521 8.325233 22 H 12.963104 14.039728 12.674253 10.219523 8.749979 23 H 11.588580 12.674702 11.685964 9.304012 7.302460 24 H 9.134145 10.219981 9.304132 6.973946 4.849813 25 H 7.606854 8.622611 6.915647 4.478239 4.018774 26 H 6.965654 8.051826 7.191154 4.940775 2.679993 27 H 5.191006 6.206980 4.622659 2.169722 2.120990 28 H 4.822813 5.887733 5.559949 3.837078 1.090672 29 H 3.399851 4.298690 4.955428 4.305235 2.660726 30 H 2.157125 2.490648 4.301936 4.962266 4.621479 11 12 13 14 15 11 C 0.000000 12 C 1.442355 0.000000 13 C 2.466697 1.354225 0.000000 14 C 3.853987 2.528868 1.462059 0.000000 15 C 4.511893 3.070158 2.529629 1.409983 0.000000 16 C 5.898487 4.458074 3.796601 2.437242 1.390827 17 C 6.643249 5.251058 4.287165 2.825968 2.421791 18 C 6.227605 4.962322 3.763012 2.442617 2.789320 19 C 4.929525 3.759594 2.471458 1.408482 2.412055 20 H 4.942536 4.014480 2.660699 2.156465 3.398712 21 H 7.078964 5.892080 4.621454 3.422028 3.876226 22 H 7.722476 6.321538 5.373646 3.912506 3.405853 23 H 6.560722 5.126468 4.673082 3.417170 2.146385 24 H 4.188255 2.796129 2.771000 2.166328 1.086112 25 H 2.667924 2.093830 1.090678 2.160282 3.459639 26 H 2.157592 1.089571 2.121032 2.802779 2.805851 27 H 1.089568 2.157557 2.679822 4.141760 5.066676 28 H 2.093871 2.668123 4.018960 5.099571 5.219061 29 H 4.014509 4.942736 6.269420 7.420665 7.530075 30 H 5.892064 7.079087 8.325228 9.606697 9.874792 16 17 18 19 20 16 C 0.000000 17 C 1.398681 0.000000 18 C 2.412351 1.395540 0.000000 19 C 2.780684 2.416309 1.393078 0.000000 20 H 3.868443 3.399855 2.150623 1.087761 0.000000 21 H 3.400787 2.157127 1.086927 2.150339 2.470968 22 H 2.160720 1.086541 2.158798 3.402745 4.298694 23 H 1.086988 2.157847 3.398993 3.867662 4.955422 24 H 2.141648 3.399230 3.875321 3.402980 4.305206 25 H 4.597523 4.822808 4.002980 2.611024 2.331413 26 H 4.159228 5.191254 5.195299 4.186202 4.673346 27 H 6.413117 6.965491 6.338593 4.967086 4.739867 28 H 6.553998 7.607413 7.537183 6.406379 6.673317 29 H 8.841581 9.930704 9.861647 8.701694 8.888820 30 H 11.218573 12.239562 12.040637 10.796290 10.825236 21 22 23 24 25 21 H 0.000000 22 H 2.490659 0.000000 23 H 4.301937 2.489098 0.000000 24 H 4.962246 4.293209 2.456253 0.000000 25 H 4.665138 5.887726 5.559953 3.837075 0.000000 26 H 6.214783 6.207239 4.622940 2.169991 3.069713 27 H 7.068670 8.051663 7.191143 4.940828 2.416745 28 H 8.514125 8.623207 6.916405 4.478962 4.574352 29 H 10.825523 10.935835 9.123645 6.730196 6.673194 30 H 12.945186 13.272153 11.557449 9.137325 8.513800 26 27 28 29 30 26 H 0.000000 27 H 3.098970 0.000000 28 H 2.417078 3.069713 0.000000 29 H 4.740258 4.673268 2.331457 0.000000 30 H 7.069006 6.214618 4.665184 2.470981 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5783156 0.1440912 0.1364654 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9267570306 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003486 0.000083 -0.000163 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117371427 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013316 0.000001117 0.000006804 2 6 0.000010731 -0.000018140 0.000008202 3 6 -0.000021685 0.000016725 -0.000002388 4 6 0.000013273 -0.000008660 -0.000006454 5 6 0.000005946 0.000015313 -0.000007425 6 6 0.000001152 -0.000022140 0.000012229 7 1 -0.000001076 -0.000007419 0.000008807 8 1 -0.000001261 0.000001091 -0.000000657 9 1 -0.000019665 0.000015105 -0.000015014 10 6 0.000019046 -0.000007283 -0.000000190 11 6 0.000735353 0.000037109 0.000063603 12 6 0.000737991 -0.000033063 0.000002908 13 6 0.000019800 0.000003898 0.000001240 14 6 -0.000021975 -0.000017457 0.000002341 15 6 0.000012775 0.000007003 0.000006729 16 6 0.000004626 -0.000014287 0.000006095 17 6 0.000000784 0.000022925 -0.000015829 18 6 0.000012552 0.000000749 -0.000003855 19 6 0.000012831 0.000016328 -0.000004990 20 1 -0.000002912 0.000005466 0.000000191 21 1 -0.000002295 0.000020139 -0.000012583 22 1 -0.000001215 0.000006746 -0.000008841 23 1 -0.000003292 -0.000000828 -0.000000311 24 1 -0.000022390 -0.000012607 0.000009727 25 1 -0.000169474 0.000008397 -0.000006140 26 1 -0.000575962 0.000003076 -0.000032231 27 1 -0.000577274 -0.000004066 -0.000018754 28 1 -0.000170760 -0.000007772 -0.000006341 29 1 -0.000004015 -0.000007419 -0.000000145 30 1 -0.000004925 -0.000020044 0.000013272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737991 RMS 0.000142432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000446585 RMS 0.000062278 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.00170 0.01724 0.01785 0.01879 Eigenvalues --- 0.02003 0.02022 0.02056 0.02073 0.02107 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02304 0.02353 0.02428 0.02532 0.02558 Eigenvalues --- 0.02607 0.02638 0.02714 0.02737 0.02841 Eigenvalues --- 0.02890 0.11990 0.12220 0.12713 0.13398 Eigenvalues --- 0.13913 0.14595 0.14984 0.15547 0.15678 Eigenvalues --- 0.15815 0.15888 0.15950 0.15995 0.16009 Eigenvalues --- 0.16880 0.17563 0.20427 0.20948 0.21671 Eigenvalues --- 0.21811 0.21965 0.22390 0.22534 0.23572 Eigenvalues --- 0.24426 0.26790 0.33135 0.33739 0.34620 Eigenvalues --- 0.34852 0.34987 0.35054 0.35060 0.35114 Eigenvalues --- 0.35150 0.35177 0.35180 0.35214 0.35218 Eigenvalues --- 0.35243 0.35421 0.35523 0.36322 0.38478 Eigenvalues --- 0.39497 0.41785 0.42064 0.42301 0.42741 Eigenvalues --- 0.44498 0.45413 0.45822 0.46936 0.47464 Eigenvalues --- 0.48589 0.56733 0.579271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.50135716D-05 EMin= 1.62929114D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689151 RMS(Int)= 0.00001879 Iteration 2 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00002 0.00000 -0.00004 -0.00004 2.63250 R2 2.63719 0.00000 0.00000 0.00000 0.00000 2.63718 R3 2.05400 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R4 2.66165 -0.00004 0.00000 -0.00006 -0.00006 2.66159 R5 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.66449 0.00000 0.00000 0.00000 0.00000 2.66450 R7 2.76290 -0.00002 0.00000 -0.00010 -0.00010 2.76280 R8 2.62828 -0.00001 0.00000 -0.00003 -0.00003 2.62825 R9 2.05247 -0.00002 0.00000 -0.00006 -0.00006 2.05240 R10 2.64312 -0.00004 0.00000 -0.00007 -0.00007 2.64305 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R13 2.55911 -0.00002 0.00000 0.00002 0.00002 2.55913 R14 2.06107 -0.00001 0.00000 -0.00001 -0.00001 2.06106 R15 2.72566 -0.00006 0.00000 -0.00024 -0.00024 2.72542 R16 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05898 R17 2.55911 -0.00002 0.00000 0.00001 0.00001 2.55913 R18 2.05899 0.00000 0.00000 -0.00001 -0.00001 2.05898 R19 2.76289 -0.00002 0.00000 -0.00009 -0.00009 2.76281 R20 2.06108 -0.00001 0.00000 -0.00002 -0.00002 2.06106 R21 2.66448 0.00000 0.00000 0.00002 0.00002 2.66450 R22 2.66165 -0.00003 0.00000 -0.00006 -0.00006 2.66159 R23 2.62828 -0.00002 0.00000 -0.00004 -0.00004 2.62824 R24 2.05245 -0.00002 0.00000 -0.00005 -0.00005 2.05240 R25 2.64312 -0.00004 0.00000 -0.00007 -0.00007 2.64305 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63719 0.00000 0.00000 0.00000 0.00000 2.63718 R28 2.05326 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R29 2.63254 -0.00001 0.00000 -0.00004 -0.00004 2.63250 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R31 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 A1 2.09624 0.00001 0.00000 0.00004 0.00004 2.09628 A2 2.08973 0.00000 0.00000 -0.00003 -0.00003 2.08969 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11803 0.00000 0.00000 -0.00001 -0.00001 2.11802 A5 2.08905 0.00001 0.00000 0.00002 0.00002 2.08907 A6 2.07611 0.00000 0.00000 -0.00001 -0.00001 2.07610 A7 2.05422 0.00000 0.00000 -0.00003 -0.00003 2.05419 A8 2.07417 -0.00001 0.00000 0.00001 0.00001 2.07418 A9 2.15480 0.00002 0.00000 0.00002 0.00002 2.15482 A10 2.11114 0.00001 0.00000 0.00004 0.00004 2.11118 A11 2.09211 0.00000 0.00000 -0.00002 -0.00002 2.09210 A12 2.07993 0.00000 0.00000 -0.00002 -0.00002 2.07991 A13 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10302 A14 2.08648 0.00001 0.00000 0.00002 0.00002 2.08649 A15 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A16 2.08370 0.00000 0.00000 -0.00002 -0.00002 2.08368 A17 2.10049 0.00001 0.00000 0.00003 0.00003 2.10052 A18 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A19 2.22935 0.00001 0.00000 0.00004 0.00004 2.22939 A20 2.00429 0.00000 0.00000 0.00003 0.00003 2.00433 A21 2.04954 -0.00001 0.00000 -0.00008 -0.00008 2.04946 A22 2.15993 -0.00002 0.00000 0.00001 -0.00001 2.15992 A23 2.09518 0.00002 0.00000 0.00010 0.00008 2.09526 A24 2.02801 0.00000 0.00000 0.00002 0.00000 2.02801 A25 2.15982 0.00001 0.00000 0.00015 0.00013 2.15995 A26 2.02806 -0.00001 0.00000 -0.00006 -0.00008 2.02798 A27 2.09524 0.00000 0.00000 0.00003 0.00001 2.09526 A28 2.22944 -0.00002 0.00000 -0.00006 -0.00006 2.22938 A29 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 A30 2.00429 0.00001 0.00000 0.00005 0.00005 2.00434 A31 2.15482 -0.00001 0.00000 -0.00002 -0.00002 2.15480 A32 2.07415 0.00001 0.00000 0.00003 0.00003 2.07418 A33 2.05421 0.00000 0.00000 -0.00001 -0.00001 2.05420 A34 2.11116 0.00001 0.00000 0.00002 0.00002 2.11117 A35 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 A36 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07993 A37 2.10304 -0.00001 0.00000 -0.00002 -0.00002 2.10302 A38 2.08647 0.00001 0.00000 0.00003 0.00003 2.08650 A39 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09366 A40 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A41 2.09900 0.00000 0.00000 -0.00002 -0.00002 2.09899 A42 2.10050 0.00000 0.00000 0.00002 0.00002 2.10051 A43 2.09626 0.00001 0.00000 0.00002 0.00002 2.09628 A44 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09720 A45 2.08971 0.00000 0.00000 -0.00001 -0.00001 2.08970 A46 2.11803 -0.00001 0.00000 -0.00002 -0.00002 2.11801 A47 2.07610 0.00000 0.00000 -0.00001 -0.00001 2.07610 A48 2.08905 0.00001 0.00000 0.00003 0.00003 2.08908 D1 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D2 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D3 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D4 -0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00022 D5 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D6 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D7 3.14158 0.00000 0.00000 0.00014 0.00014 -3.14147 D8 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00002 D9 -0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00021 D10 3.14158 -0.00001 0.00000 -0.00053 -0.00053 3.14105 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14154 D12 0.00015 -0.00001 0.00000 -0.00042 -0.00042 -0.00027 D13 0.00022 0.00000 0.00000 0.00004 0.00004 0.00027 D14 3.14147 0.00001 0.00000 0.00034 0.00034 -3.14138 D15 -3.14147 0.00001 0.00000 0.00048 0.00048 -3.14098 D16 -0.00022 0.00002 0.00000 0.00078 0.00078 0.00056 D17 3.13951 -0.00001 0.00000 0.00243 0.00242 -3.14125 D18 -0.00319 0.00006 0.00000 0.00336 0.00336 0.00017 D19 -0.00198 -0.00002 0.00000 0.00198 0.00198 -0.00001 D20 3.13850 0.00005 0.00000 0.00292 0.00292 3.14142 D21 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D22 3.14149 0.00000 0.00000 0.00013 0.00013 -3.14156 D23 -3.14139 -0.00001 0.00000 -0.00024 -0.00024 3.14155 D24 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00008 D25 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D26 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D27 3.14150 0.00000 0.00000 -0.00017 -0.00017 3.14133 D28 -0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00015 D29 3.13745 0.00013 0.00000 0.00385 0.00385 3.14130 D30 0.00851 -0.00021 0.00000 -0.00887 -0.00887 -0.00036 D31 -0.00301 0.00006 0.00000 0.00289 0.00289 -0.00012 D32 -3.13195 -0.00027 0.00000 -0.00983 -0.00983 3.14141 D33 3.14159 -0.00019 0.00000 0.00000 0.00000 3.14159 D34 -0.01231 0.00013 0.00000 0.01224 0.01224 -0.00007 D35 -0.01221 0.00013 0.00000 0.01227 0.01227 0.00007 D36 3.11708 0.00045 0.00000 0.02451 0.02451 -3.14159 D37 3.13790 0.00013 0.00000 0.00396 0.00396 -3.14132 D38 -0.00293 0.00006 0.00000 0.00303 0.00303 0.00010 D39 0.00906 -0.00020 0.00000 -0.00872 -0.00872 0.00034 D40 -3.13177 -0.00027 0.00000 -0.00966 -0.00966 -3.14143 D41 -0.00241 -0.00002 0.00000 0.00253 0.00253 0.00013 D42 3.13846 -0.00001 0.00000 0.00290 0.00290 3.14137 D43 3.13844 0.00005 0.00000 0.00345 0.00345 -3.14130 D44 -0.00388 0.00006 0.00000 0.00382 0.00382 -0.00006 D45 3.14057 0.00001 0.00000 0.00041 0.00041 3.14098 D46 -0.00133 0.00002 0.00000 0.00079 0.00079 -0.00054 D47 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00026 D48 3.14098 0.00001 0.00000 0.00042 0.00042 3.14140 D49 -3.14058 -0.00001 0.00000 -0.00046 -0.00046 -3.14104 D50 0.00062 -0.00001 0.00000 -0.00036 -0.00036 0.00027 D51 0.00033 0.00000 0.00000 -0.00011 -0.00011 0.00022 D52 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 D53 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D54 3.14140 0.00000 0.00000 0.00017 0.00017 3.14157 D55 -3.14127 -0.00001 0.00000 -0.00032 -0.00032 -3.14159 D56 0.00012 0.00000 0.00000 -0.00020 -0.00020 -0.00009 D57 0.00024 0.00000 0.00000 -0.00008 -0.00008 0.00016 D58 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D59 -3.14114 0.00000 0.00000 -0.00020 -0.00020 -3.14134 D60 0.00027 0.00000 0.00000 -0.00012 -0.00012 0.00015 D61 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D62 3.14134 0.00000 0.00000 0.00012 0.00012 3.14146 D63 3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14150 D64 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D65 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D66 -3.14128 0.00000 0.00000 -0.00002 -0.00002 -3.14130 D67 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14154 D68 0.00036 0.00000 0.00000 -0.00012 -0.00012 0.00023 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.028628 0.001800 NO RMS Displacement 0.006892 0.001200 NO Predicted change in Energy=-1.252540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403679 1.231399 -0.302127 2 6 0 1.340251 1.455285 1.071359 3 6 0 1.298829 0.385918 1.987040 4 6 0 1.323481 -0.924134 1.466242 5 6 0 1.386865 -1.147934 0.095022 6 6 0 1.427480 -0.072668 -0.798482 7 1 0 1.476995 -0.251830 -1.868993 8 1 0 1.404691 -2.167488 -0.281442 9 1 0 1.292812 -1.774941 2.140607 10 6 0 1.233450 0.683899 3.416868 11 6 0 1.187172 -0.195693 4.445520 12 6 0 1.124042 0.195560 5.832230 13 6 0 1.077763 -0.684004 6.860904 14 6 0 1.012407 -0.385960 8.290723 15 6 0 0.987643 0.924124 8.811437 16 6 0 0.924290 1.147996 10.182645 17 6 0 0.883798 0.072774 11.076208 18 6 0 0.907712 -1.231322 10.579936 19 6 0 0.971122 -1.455283 9.206462 20 1 0 0.989151 -2.474527 8.826945 21 1 0 0.876902 -2.076206 11.262993 22 1 0 0.834285 0.251993 12.146711 23 1 0 0.906368 2.167567 10.559061 24 1 0 1.018187 1.774878 8.136998 25 1 0 1.089546 -1.746384 6.614405 26 1 0 1.114639 1.267038 6.029706 27 1 0 1.196577 -1.267165 4.248017 28 1 0 1.221645 1.746271 3.663404 29 1 0 1.322303 2.474513 1.450924 30 1 0 1.434592 2.076326 -0.985126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.442564 1.408452 0.000000 4 C 2.789244 2.412021 1.409990 0.000000 5 C 2.412309 2.780675 2.437249 1.390808 0.000000 6 C 1.395537 2.416310 2.825949 2.421731 1.398641 7 H 2.158799 3.402736 3.912475 3.405782 2.160667 8 H 3.398950 3.867649 3.417178 2.146375 1.086984 9 H 3.875219 3.402925 2.166316 1.086086 2.141588 10 C 3.762933 2.471408 1.462011 2.529589 3.796553 11 C 4.962220 3.759538 2.528806 3.070066 4.457968 12 C 6.227479 4.929458 3.853864 4.511690 5.898271 13 C 7.421860 6.177726 4.994813 5.405592 6.788810 14 C 8.752487 7.457673 6.357220 6.852733 8.239559 15 C 9.128229 7.766291 6.852656 7.581605 8.968204 16 C 10.496057 9.125952 8.239477 8.968209 10.355936 17 C 11.448983 10.110228 9.104026 9.671536 11.060273 18 C 11.168271 9.890298 8.752502 9.128343 10.496188 19 C 9.890330 8.647980 7.457711 7.766420 9.126096 20 H 9.861323 8.701484 7.420400 7.529638 8.841069 21 H 12.040338 10.796089 9.606423 9.874363 11.218080 22 H 12.500280 11.152010 10.171167 10.756161 12.145301 23 H 10.912797 9.524290 8.764008 9.613114 10.987244 24 H 8.465389 7.080193 6.311098 7.202559 8.564586 25 H 7.536862 6.406162 5.099315 5.218660 6.553541 26 H 6.338527 4.967046 4.141671 5.066562 6.413007 27 H 5.195145 4.186113 2.802705 2.805718 4.159062 28 H 4.002957 2.611023 2.160258 3.459618 4.597507 29 H 2.150614 1.087758 2.156433 3.398681 3.868431 30 H 1.086897 2.150284 3.421942 3.876120 3.400713 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157805 2.489034 0.000000 9 H 3.399134 4.293097 2.456203 0.000000 10 C 4.287099 5.373568 4.673033 2.770968 0.000000 11 C 5.250947 6.321411 5.126351 2.796035 1.354234 12 C 6.643069 7.722278 6.560469 4.188011 2.466661 13 C 7.691699 8.749701 7.302104 4.849494 3.709014 14 C 9.104070 10.171218 8.764117 6.311246 4.994789 15 C 9.671484 10.756111 9.613140 7.202642 5.405507 16 C 11.060216 12.145245 10.987281 8.564680 6.788719 17 C 11.888020 12.962850 11.588198 9.133800 7.691633 18 C 11.449063 12.500373 10.912971 8.465583 7.421840 19 C 10.110331 11.152126 9.524471 7.080393 6.177727 20 H 9.930252 10.935331 9.123030 6.729692 6.269312 21 H 12.239137 13.271681 11.556855 9.136830 8.325081 22 H 12.962843 14.039475 12.674314 10.219629 8.749630 23 H 11.588097 12.674211 11.685784 9.303928 7.301998 24 H 9.133660 10.219487 9.303858 6.973761 4.849350 25 H 7.606998 8.622752 6.915877 4.478505 4.018859 26 H 6.965402 8.051565 7.191014 4.940695 2.679755 27 H 5.191079 6.207041 4.622759 2.169856 2.121043 28 H 4.822793 5.887702 5.559931 3.837044 1.090666 29 H 3.399856 4.298689 4.955407 4.305159 2.660664 30 H 2.157096 2.490649 4.301863 4.962113 4.621348 11 12 13 14 15 11 C 0.000000 12 C 1.442230 0.000000 13 C 2.466678 1.354232 0.000000 14 C 3.853872 2.528797 1.462013 0.000000 15 C 4.511655 3.070030 2.529580 1.409992 0.000000 16 C 5.898238 4.457931 3.796543 2.437243 1.390807 17 C 6.643051 5.250914 4.287088 2.825934 2.421729 18 C 6.227494 4.962207 3.762934 2.442559 2.789252 19 C 4.929483 3.759535 2.471413 1.408451 2.412032 20 H 4.942589 4.014459 2.660666 2.156430 3.398687 21 H 7.078879 5.891959 4.621359 3.421941 3.876128 22 H 7.722259 6.321377 5.373557 3.912461 3.405779 23 H 6.560429 5.126317 4.673029 3.417177 2.146379 24 H 4.187925 2.795963 2.770932 2.166307 1.086086 25 H 2.668003 2.093833 1.090666 2.160265 3.459617 26 H 2.157425 1.089564 2.121041 2.802687 2.805663 27 H 1.089564 2.157442 2.679808 4.141728 5.066577 28 H 2.093829 2.667966 4.018825 5.099243 5.218518 29 H 4.014457 4.942548 6.269284 7.420324 7.529466 30 H 5.891961 7.078846 8.325079 9.606376 9.874207 16 17 18 19 20 16 C 0.000000 17 C 1.398641 0.000000 18 C 2.412316 1.395537 0.000000 19 C 2.780682 2.416306 1.393058 0.000000 20 H 3.868437 3.399857 2.150621 1.087758 0.000000 21 H 3.400717 2.157093 1.086897 2.150289 2.470949 22 H 2.160665 1.086529 2.158795 3.402731 4.298690 23 H 1.086984 2.157802 3.398953 3.867655 4.955413 24 H 2.141604 3.399143 3.875227 3.402926 4.305150 25 H 4.597508 4.822795 4.002972 2.611038 2.331438 26 H 4.159004 5.191025 5.195115 4.186097 4.673286 27 H 6.413030 6.965447 6.338606 4.967131 4.739971 28 H 6.553386 7.606866 7.536779 6.406107 6.673182 29 H 8.840872 9.930093 9.861236 8.701436 8.888739 30 H 11.217901 12.239010 12.040298 10.796088 10.825221 21 22 23 24 25 21 H 0.000000 22 H 2.490639 0.000000 23 H 4.301859 2.489026 0.000000 24 H 4.962121 4.293110 2.456236 0.000000 25 H 4.665123 5.887705 5.559935 3.837013 0.000000 26 H 6.214587 6.206985 4.622704 2.169767 3.069726 27 H 7.068707 8.051612 7.191028 4.940650 2.416795 28 H 8.513750 8.622610 6.915705 4.478310 4.574331 29 H 10.825162 10.935155 9.122795 6.729455 6.673207 30 H 12.944920 13.271536 11.556626 9.136597 8.513815 26 27 28 29 30 26 H 0.000000 27 H 3.098921 0.000000 28 H 2.416713 3.069724 0.000000 29 H 4.739870 4.673296 2.331424 0.000000 30 H 7.068605 6.214610 4.665095 2.470931 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5783826 0.1440977 0.1364708 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9417921893 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001287 -0.000035 0.000053 Rot= 1.000000 -0.000001 0.000000 -0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117383922 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000016 -0.000003987 -0.000003693 2 6 -0.000001149 -0.000002431 0.000003937 3 6 0.000000540 -0.000006726 -0.000013160 4 6 0.000000542 -0.000001978 0.000001855 5 6 -0.000000424 -0.000003480 -0.000000052 6 6 0.000001085 -0.000002063 0.000002863 7 1 0.000000356 -0.000004483 -0.000000097 8 1 0.000000840 -0.000003160 0.000001012 9 1 0.000000751 -0.000000888 0.000002385 10 6 -0.000002577 -0.000011224 0.000027225 11 6 0.000001841 -0.000000138 -0.000029878 12 6 -0.000003118 0.000000401 0.000028219 13 6 0.000002013 0.000011243 -0.000026286 14 6 -0.000000784 0.000007440 0.000009892 15 6 0.000000077 -0.000002325 -0.000002229 16 6 -0.000001405 0.000004374 -0.000000047 17 6 -0.000000595 0.000002134 -0.000000835 18 6 0.000000515 0.000004412 0.000003562 19 6 -0.000000208 0.000003813 -0.000004318 20 1 0.000000599 0.000002397 0.000002096 21 1 -0.000000004 0.000004043 0.000001336 22 1 0.000000189 0.000004648 -0.000000078 23 1 -0.000000575 0.000003320 -0.000001504 24 1 -0.000000463 0.000002233 0.000000342 25 1 0.000000586 0.000001066 0.000000807 26 1 -0.000000555 0.000000770 0.000001702 27 1 0.000001537 -0.000001006 -0.000000717 28 1 0.000000869 -0.000001238 -0.000000826 29 1 -0.000000188 -0.000002919 -0.000001529 30 1 -0.000000279 -0.000004245 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029878 RMS 0.000006760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024076 RMS 0.000003518 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-1.25D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 9.9379D-01 1.1099D-01 Trust test= 9.98D-01 RLast= 3.70D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00170 0.01725 0.01786 0.01879 Eigenvalues --- 0.02003 0.02022 0.02056 0.02073 0.02107 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02304 0.02352 0.02430 0.02532 0.02558 Eigenvalues --- 0.02607 0.02639 0.02714 0.02737 0.02841 Eigenvalues --- 0.02890 0.11993 0.12221 0.12712 0.13397 Eigenvalues --- 0.13915 0.14595 0.14985 0.15548 0.15678 Eigenvalues --- 0.15815 0.15888 0.15950 0.15995 0.16009 Eigenvalues --- 0.16884 0.17564 0.20427 0.20948 0.21671 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23573 Eigenvalues --- 0.24426 0.26791 0.33141 0.33741 0.34621 Eigenvalues --- 0.34851 0.34987 0.35054 0.35060 0.35114 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35523 0.36323 0.38478 Eigenvalues --- 0.39497 0.41785 0.42065 0.42301 0.42741 Eigenvalues --- 0.44497 0.45414 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56733 0.579201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.62958976D-03 Quartic linear search produced a step of -0.00110. Iteration 1 RMS(Cart)= 0.00010833 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 0.00001 0.00001 2.63250 R2 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.66159 0.00000 0.00000 -0.00001 -0.00001 2.66158 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66450 0.00000 0.00000 -0.00001 -0.00001 2.66449 R7 2.76280 0.00001 0.00000 0.00003 0.00003 2.76283 R8 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55913 -0.00002 0.00000 -0.00005 -0.00005 2.55908 R14 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R15 2.72542 0.00001 0.00000 0.00006 0.00006 2.72548 R16 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R17 2.55913 -0.00002 0.00000 -0.00005 -0.00005 2.55908 R18 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R19 2.76281 0.00001 0.00000 0.00003 0.00003 2.76283 R20 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R21 2.66450 0.00000 0.00000 -0.00001 -0.00001 2.66449 R22 2.66159 0.00000 0.00000 -0.00001 -0.00001 2.66158 R23 2.62824 0.00000 0.00000 0.00000 0.00000 2.62825 R24 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R25 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63250 0.00000 0.00000 0.00001 0.00001 2.63250 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09628 A2 2.08969 0.00000 0.00000 0.00001 0.00001 2.08970 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11802 0.00000 0.00000 -0.00001 -0.00001 2.11801 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 A7 2.05419 0.00000 0.00000 0.00001 0.00001 2.05420 A8 2.07418 0.00000 0.00000 -0.00001 -0.00001 2.07417 A9 2.15482 0.00000 0.00000 0.00000 0.00000 2.15482 A10 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A11 2.09210 0.00000 0.00000 -0.00001 -0.00001 2.09209 A12 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08649 0.00000 0.00000 0.00001 0.00001 2.08650 A15 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A16 2.08368 0.00000 0.00000 0.00001 0.00001 2.08369 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10051 A18 2.09899 0.00000 0.00000 0.00000 0.00000 2.09898 A19 2.22939 0.00000 0.00000 0.00000 0.00000 2.22939 A20 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A21 2.04946 0.00000 0.00000 0.00000 0.00000 2.04947 A22 2.15992 -0.00001 0.00000 -0.00004 -0.00004 2.15989 A23 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A24 2.02801 0.00000 0.00000 0.00002 0.00002 2.02802 A25 2.15995 -0.00001 0.00000 -0.00006 -0.00006 2.15989 A26 2.02798 0.00001 0.00000 0.00004 0.00004 2.02802 A27 2.09526 0.00000 0.00000 0.00002 0.00002 2.09527 A28 2.22938 0.00000 0.00000 0.00001 0.00001 2.22939 A29 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 A30 2.00434 0.00000 0.00000 -0.00001 -0.00001 2.00433 A31 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A32 2.07418 0.00000 0.00000 -0.00001 -0.00001 2.07417 A33 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 A34 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A35 2.09208 0.00000 0.00000 0.00001 0.00001 2.09209 A36 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07992 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A40 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A41 2.09899 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A43 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A44 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A45 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A46 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A47 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14131 0.00000 0.00000 -0.00001 -0.00001 3.14130 D3 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D4 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D5 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D6 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D7 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D10 3.14105 0.00000 0.00000 -0.00001 -0.00001 3.14104 D11 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D12 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D13 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D14 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14137 D15 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D16 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D17 -3.14125 0.00000 0.00000 0.00011 0.00011 -3.14114 D18 0.00017 0.00000 0.00000 0.00009 0.00009 0.00026 D19 -0.00001 0.00000 0.00000 0.00012 0.00011 0.00011 D20 3.14142 0.00000 0.00000 0.00010 0.00009 3.14151 D21 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D22 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D23 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D24 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D25 -0.00014 0.00000 0.00000 -0.00002 -0.00002 -0.00016 D26 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D27 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D28 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D29 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 D30 -0.00036 0.00000 0.00001 0.00002 0.00003 -0.00033 D31 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D32 3.14141 0.00000 0.00001 0.00004 0.00005 3.14146 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00007 D35 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00007 D36 -3.14159 0.00000 -0.00003 0.00002 -0.00001 3.14159 D37 -3.14132 0.00000 0.00000 -0.00001 -0.00002 -3.14134 D38 0.00010 0.00000 0.00000 -0.00003 -0.00004 0.00006 D39 0.00034 0.00000 0.00001 -0.00003 -0.00002 0.00032 D40 -3.14143 0.00000 0.00001 -0.00004 -0.00003 -3.14146 D41 0.00013 0.00000 0.00000 -0.00022 -0.00022 -0.00010 D42 3.14137 0.00000 0.00000 -0.00021 -0.00021 3.14116 D43 -3.14130 0.00000 0.00000 -0.00020 -0.00021 -3.14150 D44 -0.00006 0.00000 0.00000 -0.00019 -0.00019 -0.00025 D45 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D46 -0.00054 0.00000 0.00000 -0.00002 -0.00002 -0.00056 D47 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D48 3.14140 0.00000 0.00000 -0.00003 -0.00004 3.14137 D49 -3.14104 0.00000 0.00000 -0.00001 -0.00001 -3.14105 D50 0.00027 0.00000 0.00000 0.00000 0.00000 0.00026 D51 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D52 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D53 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D54 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D55 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14155 D56 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D57 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D58 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D59 -3.14134 0.00000 0.00000 0.00002 0.00002 -3.14132 D60 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D61 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00020 D62 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D63 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D64 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D67 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D68 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.963193D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.462 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3542 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4422 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3542 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.462 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4085 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1081 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7306 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1612 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3534 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6949 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9517 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6963 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8416 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4621 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9618 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8684 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1698 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4944 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5472 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9585 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.386 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3508 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2632 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7349 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8395 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4256 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7545 -DE/DX = 0.0 ! ! A23 A(10,11,27) 120.0493 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.1962 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.756 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1947 -DE/DX = 0.0 ! ! A27 A(13,12,26) 120.0493 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.7339 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4261 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.84 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.461 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8419 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6971 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9613 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8673 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1714 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4942 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5477 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9581 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3865 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.263 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3505 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1079 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.161 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7311 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.353 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9515 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9837 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9969 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0126 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0108 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9954 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9928 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0123 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9688 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9967 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0156 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0152 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9879 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.965 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0319 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -179.9803 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.01 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -0.0003 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 179.99 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0053 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9983 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.9978 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0047 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.008 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9983 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.985 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0087 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.9834 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) -0.0206 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) -0.0067 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) 179.9893 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D34 D(10,11,12,26) -0.0039 -DE/DX = 0.0 ! ! D35 D(27,11,12,13) 0.0039 -DE/DX = 0.0 ! ! D36 D(27,11,12,26) 180.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.9846 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) 0.0055 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) 0.0194 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) -179.9905 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0073 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 179.987 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -179.983 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -0.0033 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.9652 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.031 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0148 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.989 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.9683 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0153 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0126 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9962 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0042 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9988 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.9996 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.0051 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.009 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9969 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9855 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0086 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0111 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9923 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9947 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0018 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0002 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9832 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9967 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01815582 RMS(Int)= 0.00369773 Iteration 2 RMS(Cart)= 0.00017954 RMS(Int)= 0.00369718 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00369718 Iteration 1 RMS(Cart)= 0.00924375 RMS(Int)= 0.00188166 Iteration 2 RMS(Cart)= 0.00470588 RMS(Int)= 0.00210365 Iteration 3 RMS(Cart)= 0.00239523 RMS(Int)= 0.00235692 Iteration 4 RMS(Cart)= 0.00121899 RMS(Int)= 0.00251118 Iteration 5 RMS(Cart)= 0.00062033 RMS(Int)= 0.00259494 Iteration 6 RMS(Cart)= 0.00031567 RMS(Int)= 0.00263878 Iteration 7 RMS(Cart)= 0.00016063 RMS(Int)= 0.00266138 Iteration 8 RMS(Cart)= 0.00008174 RMS(Int)= 0.00267296 Iteration 9 RMS(Cart)= 0.00004159 RMS(Int)= 0.00267887 Iteration 10 RMS(Cart)= 0.00002117 RMS(Int)= 0.00268188 Iteration 11 RMS(Cart)= 0.00001077 RMS(Int)= 0.00268342 Iteration 12 RMS(Cart)= 0.00000548 RMS(Int)= 0.00268420 Iteration 13 RMS(Cart)= 0.00000279 RMS(Int)= 0.00268459 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00268480 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452740 1.231034 -0.298781 2 6 0 1.367362 1.454973 1.073524 3 6 0 1.289344 0.385805 1.987105 4 6 0 1.300221 -0.924094 1.465450 5 6 0 1.385504 -1.147950 0.095412 6 6 0 1.462421 -0.072886 -0.796009 7 1 0 1.528955 -0.252093 -1.865602 8 1 0 1.392059 -2.167381 -0.281764 9 1 0 1.241444 -1.774731 2.138214 10 6 0 1.202293 0.683831 3.415800 11 6 0 1.120820 -0.195570 4.442445 12 6 0 1.057607 0.195497 5.829236 13 6 0 1.046801 -0.683855 6.859094 14 6 0 1.003053 -0.385801 8.289764 15 6 0 0.964532 0.924079 8.810156 16 6 0 0.923020 1.147940 10.182217 17 6 0 0.918754 0.072905 11.076974 18 6 0 0.956786 -1.230985 10.581030 19 6 0 0.998307 -1.454932 9.206700 20 1 0 1.027533 -2.474022 8.827453 21 1 0 0.954082 -2.075720 11.265010 22 1 0 0.886234 0.252115 12.148140 23 1 0 0.893859 2.167356 10.558363 24 1 0 0.967059 1.774691 8.134803 25 1 0 1.073259 -1.746075 6.613008 26 1 0 1.047464 1.266902 6.027069 27 1 0 1.129852 -1.266975 4.244560 28 1 0 1.204892 1.746070 3.663210 29 1 0 1.360613 2.474078 1.453794 30 1 0 1.511808 2.075798 -0.980174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393076 0.000000 3 C 2.442619 1.408487 0.000000 4 C 2.789328 2.412068 1.409991 0.000000 5 C 2.412358 2.780690 2.437242 1.390823 0.000000 6 C 1.395542 2.416307 2.825964 2.421789 1.398681 7 H 2.158796 3.402741 3.912502 3.405850 2.160720 8 H 3.398999 3.867668 3.417173 2.146381 1.086989 9 H 3.875334 3.402999 2.166343 1.086116 2.141646 10 C 3.763013 2.471470 1.462042 2.529600 3.796572 11 C 4.962318 3.759615 2.528852 3.070086 4.458002 12 C 6.227444 4.929404 3.853815 4.511648 5.898228 13 C 7.420699 6.176582 4.993924 5.404936 6.788041 14 C 8.750970 7.456224 6.356166 6.851957 8.238601 15 C 9.127174 7.765281 6.851953 7.581103 8.967568 16 C 10.494705 9.124691 8.238623 8.967587 10.355126 17 C 11.447017 10.108430 9.102799 9.670621 11.059070 18 C 11.165922 9.888155 8.751009 9.127208 10.494707 19 C 9.888129 8.645941 7.456244 7.765300 9.124677 20 H 9.858823 8.699189 7.418727 7.528327 8.839409 21 H 12.037630 10.793654 9.604740 9.873065 11.216363 22 H 12.498203 11.150133 10.169907 10.755218 12.144040 23 H 10.911766 9.523332 8.763378 9.612661 10.986642 24 H 8.465033 7.079839 6.310868 7.202409 8.564387 25 H 7.535251 6.404614 5.098096 5.217711 6.552427 26 H 6.338921 4.967426 4.141998 5.066825 6.413294 27 H 5.194830 4.185795 2.802361 2.805360 4.158721 28 H 4.003007 2.611054 2.160273 3.459625 4.597515 29 H 2.150620 1.087762 2.156475 3.398728 3.868450 30 H 1.086928 2.150341 3.422033 3.876235 3.400792 6 7 8 9 10 6 C 0.000000 7 H 1.086541 0.000000 8 H 2.157848 2.489099 0.000000 9 H 3.399230 4.293207 2.456247 0.000000 10 C 4.287146 5.373627 4.673050 2.770972 0.000000 11 C 5.251014 6.321489 5.126379 2.796030 1.354248 12 C 6.643024 7.722242 6.560439 4.187987 2.466592 13 C 7.690684 8.748669 7.301500 4.849186 3.708237 14 C 9.102758 10.169852 8.763357 6.310905 4.993930 15 C 9.670586 10.755173 9.612642 7.202435 5.404935 16 C 11.059060 12.144018 10.986639 8.564426 6.788062 17 C 11.886317 12.961027 11.587226 9.133418 7.690722 18 C 11.447003 12.498170 10.911764 8.465096 7.420736 19 C 10.108394 11.150080 9.523317 7.079893 6.176605 20 H 9.928020 10.932969 9.121663 6.729092 6.268059 21 H 12.236745 13.269101 11.555440 9.136278 8.323871 22 H 12.961042 14.037531 12.673292 10.219242 8.748717 23 H 11.587221 12.673278 11.685311 9.303751 7.301519 24 H 9.133363 10.219181 9.303716 6.973719 4.849154 25 H 7.605559 8.621279 6.914984 4.478045 4.017864 26 H 6.965746 8.051921 7.191273 4.940886 2.680051 27 H 5.190741 6.206718 4.622455 2.169554 2.120787 28 H 4.822816 5.887735 5.559941 3.837054 1.090673 29 H 3.399854 4.298690 4.955430 4.305230 2.660735 30 H 2.157128 2.490653 4.301940 4.962259 4.621467 11 12 13 14 15 11 C 0.000000 12 C 1.442261 0.000000 13 C 2.466595 1.354247 0.000000 14 C 3.853818 2.528850 1.462042 0.000000 15 C 4.511644 3.070078 2.529597 1.409992 0.000000 16 C 5.898230 4.457994 3.796569 2.437241 1.390823 17 C 6.643032 5.251006 4.287142 2.825961 2.421788 18 C 6.227457 4.962315 3.763012 2.442618 2.789330 19 C 4.929414 3.759614 2.471470 1.408487 2.412070 20 H 4.942503 4.014541 2.660733 2.156473 3.398729 21 H 7.078852 5.892095 4.621469 3.422034 3.876237 22 H 7.722252 6.321481 5.373623 3.912499 3.405849 23 H 6.560440 5.126372 4.673049 3.417173 2.146383 24 H 4.187968 2.796014 2.770964 2.166341 1.086116 25 H 2.667896 2.093859 1.090674 2.160274 3.459625 26 H 2.157600 1.089564 2.120783 2.802353 2.805347 27 H 1.089564 2.157600 2.680058 4.142006 5.066824 28 H 2.093858 2.667890 4.017861 5.098099 5.217710 29 H 4.014543 4.942492 6.268037 7.418708 7.528308 30 H 5.892095 7.078834 8.323824 9.604689 9.873020 16 17 18 19 20 16 C 0.000000 17 C 1.398681 0.000000 18 C 2.412359 1.395542 0.000000 19 C 2.780691 2.416307 1.393076 0.000000 20 H 3.868451 3.399855 2.150623 1.087762 0.000000 21 H 3.400792 2.157126 1.086928 2.150342 2.470976 22 H 2.160720 1.086541 2.158795 3.402740 4.298691 23 H 1.086989 2.157846 3.398999 3.867670 4.955431 24 H 2.141649 3.399232 3.875335 3.402999 4.305227 25 H 4.597515 4.822816 4.003010 2.611058 2.331472 26 H 4.158712 5.190735 5.194826 4.185791 4.673013 27 H 6.413295 6.965753 6.338935 4.967440 4.740288 28 H 6.552455 7.605607 7.535294 6.404637 6.671584 29 H 8.839428 9.928064 9.858854 8.699191 8.886251 30 H 11.216352 12.236752 12.037621 10.793616 10.822427 21 22 23 24 25 21 H 0.000000 22 H 2.490650 0.000000 23 H 4.301937 2.489096 0.000000 24 H 4.962260 4.293209 2.456255 0.000000 25 H 4.665189 5.887736 5.559942 3.837047 0.000000 26 H 6.214327 6.206714 4.622449 2.169529 3.069531 27 H 7.069065 8.051929 7.191274 4.940872 2.417081 28 H 8.512129 8.621339 6.915010 4.478005 4.573151 29 H 10.822471 10.933032 9.121683 6.729034 6.671562 30 H 12.941819 13.269129 11.555435 9.136204 8.512077 26 27 28 29 30 26 H 0.000000 27 H 3.099138 0.000000 28 H 2.417068 3.069534 0.000000 29 H 4.740272 4.673019 2.331472 0.000000 30 H 7.069044 6.214328 4.665183 2.470969 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5753427 0.1441303 0.1365125 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9564997622 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003483 -0.000078 -0.000159 Rot= 1.000000 0.000005 -0.000001 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117316689 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011666 -0.000002057 0.000004613 2 6 0.000009834 -0.000019709 0.000014310 3 6 -0.000020016 0.000008517 -0.000015632 4 6 0.000014134 -0.000004347 -0.000005135 5 6 0.000007236 0.000014655 -0.000010125 6 6 -0.000000415 -0.000020561 0.000012985 7 1 -0.000001365 -0.000007419 0.000008414 8 1 -0.000001010 0.000001413 -0.000000688 9 1 -0.000018925 0.000016050 -0.000017608 10 6 -0.000799479 0.000018864 -0.000020881 11 6 0.001558132 -0.000000650 -0.000002152 12 6 0.001552349 0.000005700 0.000143564 13 6 -0.000797628 -0.000024082 -0.000052153 14 6 -0.000021893 -0.000008985 0.000015176 15 6 0.000011484 0.000003079 0.000006116 16 6 0.000005301 -0.000013400 0.000006436 17 6 0.000001164 0.000020369 -0.000016153 18 6 0.000013744 0.000003193 -0.000002134 19 6 0.000011806 0.000018385 -0.000009264 20 1 -0.000002887 0.000006194 -0.000000482 21 1 -0.000003545 0.000020149 -0.000013022 22 1 -0.000001438 0.000007147 -0.000008789 23 1 -0.000003278 -0.000001111 0.000000219 24 1 -0.000021652 -0.000013174 0.000013351 25 1 -0.000170391 0.000001591 0.000000137 26 1 -0.000576852 0.000007188 -0.000054089 27 1 -0.000576690 -0.000008443 0.000001555 28 1 -0.000170679 -0.000000397 -0.000012371 29 1 -0.000003986 -0.000008045 0.000000180 30 1 -0.000004720 -0.000020112 0.000013622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558132 RMS 0.000276349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001051229 RMS 0.000136683 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.00170 0.01726 0.01786 0.01879 Eigenvalues --- 0.02003 0.02022 0.02057 0.02073 0.02107 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02304 0.02352 0.02430 0.02532 0.02558 Eigenvalues --- 0.02607 0.02639 0.02715 0.02737 0.02841 Eigenvalues --- 0.02890 0.11985 0.12217 0.12714 0.13398 Eigenvalues --- 0.13910 0.14595 0.14984 0.15547 0.15677 Eigenvalues --- 0.15815 0.15887 0.15950 0.15995 0.16009 Eigenvalues --- 0.16879 0.17560 0.20427 0.20948 0.21671 Eigenvalues --- 0.21811 0.21965 0.22390 0.22534 0.23572 Eigenvalues --- 0.24425 0.26791 0.33142 0.33741 0.34621 Eigenvalues --- 0.34851 0.34987 0.35054 0.35060 0.35114 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35523 0.36324 0.38479 Eigenvalues --- 0.39497 0.41785 0.42065 0.42301 0.42741 Eigenvalues --- 0.44497 0.45414 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56733 0.579201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.49397120D-05 EMin= 1.62964789D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00661641 RMS(Int)= 0.00001817 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00001 0.00000 -0.00003 -0.00003 2.63250 R2 2.63719 -0.00001 0.00000 -0.00001 -0.00001 2.63718 R3 2.05400 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R4 2.66166 -0.00004 0.00000 -0.00008 -0.00008 2.66158 R5 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R6 2.66450 0.00000 0.00000 -0.00002 -0.00002 2.66448 R7 2.76286 0.00000 0.00000 -0.00002 -0.00002 2.76284 R8 2.62828 -0.00001 0.00000 -0.00002 -0.00002 2.62826 R9 2.05246 -0.00002 0.00000 -0.00007 -0.00007 2.05240 R10 2.64312 -0.00004 0.00000 -0.00008 -0.00008 2.64305 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05326 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R13 2.55916 -0.00003 0.00000 -0.00007 -0.00007 2.55909 R14 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06107 R15 2.72548 0.00003 0.00000 0.00011 0.00011 2.72559 R16 2.05898 0.00000 0.00000 0.00002 0.00002 2.05899 R17 2.55916 -0.00003 0.00000 -0.00007 -0.00007 2.55908 R18 2.05898 0.00000 0.00000 0.00001 0.00001 2.05899 R19 2.76286 -0.00001 0.00000 -0.00001 -0.00001 2.76285 R20 2.06107 0.00000 0.00000 -0.00002 -0.00002 2.06106 R21 2.66450 -0.00001 0.00000 -0.00001 -0.00001 2.66449 R22 2.66166 -0.00004 0.00000 -0.00008 -0.00008 2.66158 R23 2.62827 -0.00002 0.00000 -0.00003 -0.00003 2.62825 R24 2.05246 -0.00002 0.00000 -0.00005 -0.00005 2.05241 R25 2.64312 -0.00004 0.00000 -0.00008 -0.00008 2.64305 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63719 -0.00001 0.00000 -0.00001 -0.00001 2.63718 R28 2.05326 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R29 2.63253 -0.00001 0.00000 -0.00003 -0.00003 2.63250 R30 2.05400 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R31 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 A1 2.09625 0.00001 0.00000 0.00003 0.00003 2.09629 A2 2.08972 -0.00001 0.00000 -0.00003 -0.00003 2.08969 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11803 0.00000 0.00000 -0.00001 -0.00001 2.11801 A5 2.08905 0.00001 0.00000 0.00002 0.00002 2.08907 A6 2.07611 0.00000 0.00000 -0.00001 -0.00001 2.07610 A7 2.05421 0.00000 0.00000 -0.00002 -0.00002 2.05419 A8 2.07418 -0.00002 0.00000 -0.00004 -0.00004 2.07415 A9 2.15479 0.00003 0.00000 0.00005 0.00005 2.15485 A10 2.11115 0.00001 0.00000 0.00004 0.00004 2.11119 A11 2.09210 0.00000 0.00000 -0.00001 -0.00001 2.09209 A12 2.07994 -0.00001 0.00000 -0.00003 -0.00003 2.07991 A13 2.10304 0.00000 0.00000 -0.00002 -0.00002 2.10302 A14 2.08647 0.00001 0.00000 0.00002 0.00002 2.08649 A15 2.09368 0.00000 0.00000 0.00000 0.00000 2.09367 A16 2.08369 0.00000 0.00000 -0.00002 -0.00002 2.08367 A17 2.10049 0.00001 0.00000 0.00003 0.00003 2.10052 A18 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A19 2.22940 0.00001 0.00000 0.00002 0.00002 2.22942 A20 2.00430 -0.00001 0.00000 0.00001 0.00001 2.00431 A21 2.04948 -0.00001 0.00000 -0.00003 -0.00003 2.04945 A22 2.15976 0.00001 0.00000 0.00010 0.00008 2.15983 A23 2.09481 0.00005 0.00000 0.00038 0.00036 2.09517 A24 2.02821 -0.00004 0.00000 -0.00016 -0.00018 2.02803 A25 2.15976 0.00004 0.00000 0.00024 0.00022 2.15998 A26 2.02821 -0.00005 0.00000 -0.00024 -0.00026 2.02795 A27 2.09480 0.00004 0.00000 0.00032 0.00030 2.09511 A28 2.22940 -0.00002 0.00000 -0.00008 -0.00008 2.22932 A29 2.04948 0.00001 0.00000 0.00005 0.00005 2.04953 A30 2.00430 0.00001 0.00000 0.00002 0.00002 2.00433 A31 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A32 2.07418 0.00000 0.00000 -0.00002 -0.00002 2.07417 A33 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A34 2.11115 0.00001 0.00000 0.00001 0.00001 2.11116 A35 2.09209 0.00000 0.00000 0.00000 0.00000 2.09210 A36 2.07994 -0.00001 0.00000 -0.00002 -0.00002 2.07993 A37 2.10304 -0.00001 0.00000 -0.00002 -0.00002 2.10302 A38 2.08648 0.00001 0.00000 0.00003 0.00003 2.08650 A39 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09366 A40 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A41 2.09900 0.00000 0.00000 -0.00002 -0.00002 2.09898 A42 2.10049 0.00000 0.00000 0.00002 0.00002 2.10051 A43 2.09625 0.00001 0.00000 0.00002 0.00002 2.09627 A44 2.09721 0.00000 0.00000 -0.00001 -0.00001 2.09720 A45 2.08972 0.00000 0.00000 -0.00001 -0.00001 2.08971 A46 2.11803 -0.00001 0.00000 -0.00002 -0.00002 2.11801 A47 2.07611 0.00000 0.00000 -0.00001 -0.00001 2.07609 A48 2.08905 0.00001 0.00000 0.00003 0.00003 2.08908 D1 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D2 3.14130 0.00000 0.00000 -0.00003 -0.00003 3.14127 D3 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D4 -0.00023 0.00000 0.00000 -0.00013 -0.00013 -0.00036 D5 0.00020 0.00000 0.00000 0.00002 0.00002 0.00021 D6 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D7 -3.14146 0.00000 0.00000 0.00011 0.00011 -3.14134 D8 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D9 -0.00023 0.00000 0.00000 -0.00009 -0.00009 -0.00031 D10 3.14104 -0.00001 0.00000 -0.00048 -0.00048 3.14057 D11 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D12 -0.00027 -0.00001 0.00000 -0.00037 -0.00037 -0.00064 D13 0.00027 0.00000 0.00000 0.00002 0.00002 0.00029 D14 -3.14137 0.00001 0.00000 0.00036 0.00036 -3.14101 D15 -3.14098 0.00001 0.00000 0.00043 0.00043 -3.14056 D16 0.00057 0.00002 0.00000 0.00076 0.00076 0.00133 D17 -3.14114 -0.00001 0.00000 0.00249 0.00249 -3.13865 D18 0.00026 0.00006 0.00000 0.00345 0.00345 0.00371 D19 0.00011 -0.00002 0.00000 0.00208 0.00208 0.00219 D20 3.14151 0.00005 0.00000 0.00304 0.00304 -3.13863 D21 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00002 D22 -3.14156 0.00000 0.00000 0.00015 0.00015 -3.14141 D23 3.14155 -0.00001 0.00000 -0.00027 -0.00027 3.14128 D24 0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00010 D25 -0.00016 0.00000 0.00000 -0.00008 -0.00008 -0.00024 D26 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D27 3.14132 0.00000 0.00000 -0.00017 -0.00017 3.14115 D28 -0.00015 0.00000 0.00000 -0.00012 -0.00012 -0.00027 D29 3.12535 0.00034 0.00000 0.00386 0.00386 3.12921 D30 0.01565 -0.00042 0.00000 -0.00878 -0.00878 0.00687 D31 -0.01605 0.00028 0.00000 0.00288 0.00288 -0.01317 D32 -3.12575 -0.00049 0.00000 -0.00976 -0.00976 -3.13551 D33 -3.07876 -0.00105 0.00000 0.00000 0.00000 -3.07876 D34 0.03192 -0.00031 0.00000 0.01222 0.01222 0.04414 D35 0.03205 -0.00031 0.00000 0.01221 0.01221 0.04426 D36 -3.14046 0.00043 0.00000 0.02443 0.02443 -3.11602 D37 3.12586 0.00034 0.00000 0.00381 0.00381 3.12967 D38 -0.01592 0.00028 0.00000 0.00286 0.00286 -0.01306 D39 0.01630 -0.00042 0.00000 -0.00885 -0.00885 0.00746 D40 -3.12548 -0.00049 0.00000 -0.00979 -0.00980 -3.13527 D41 -0.00010 -0.00002 0.00000 0.00197 0.00197 0.00187 D42 3.14116 -0.00001 0.00000 0.00240 0.00240 -3.13962 D43 -3.14150 0.00005 0.00000 0.00289 0.00289 -3.13861 D44 -0.00025 0.00006 0.00000 0.00333 0.00333 0.00308 D45 3.14099 0.00001 0.00000 0.00047 0.00047 3.14146 D46 -0.00056 0.00002 0.00000 0.00076 0.00076 0.00020 D47 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D48 3.14137 0.00001 0.00000 0.00033 0.00033 -3.14149 D49 -3.14105 -0.00001 0.00000 -0.00052 -0.00052 -3.14156 D50 0.00026 -0.00001 0.00000 -0.00041 -0.00041 -0.00015 D51 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00012 D52 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D53 0.00008 0.00000 0.00000 0.00005 0.00005 0.00014 D54 3.14156 0.00000 0.00000 0.00014 0.00014 -3.14149 D55 -3.14155 -0.00001 0.00000 -0.00023 -0.00023 3.14140 D56 -0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00023 D57 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00007 D58 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D59 -3.14132 0.00000 0.00000 -0.00017 -0.00017 -3.14149 D60 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00005 D61 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D62 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D63 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14147 D64 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D65 0.00000 0.00000 0.00000 0.00007 0.00007 0.00008 D66 -3.14130 0.00000 0.00000 -0.00004 -0.00004 -3.14134 D67 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D68 0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00008 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.027231 0.001800 NO RMS Displacement 0.006618 0.001200 NO Predicted change in Energy=-1.248852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455688 1.231065 -0.298603 2 6 0 1.373658 1.454841 1.073917 3 6 0 1.291785 0.385708 1.987137 4 6 0 1.295165 -0.923978 1.464873 5 6 0 1.377024 -1.147674 0.094610 6 6 0 1.457965 -0.072651 -0.796439 7 1 0 1.521833 -0.251727 -1.866204 8 1 0 1.377650 -2.166950 -0.283027 9 1 0 1.232896 -1.774580 2.137310 10 6 0 1.209151 0.683574 3.416116 11 6 0 1.127717 -0.195841 4.442708 12 6 0 1.064453 0.195091 5.829594 13 6 0 1.053674 -0.684124 6.859520 14 6 0 1.005472 -0.385897 8.290005 15 6 0 0.959473 0.923911 8.809962 16 6 0 0.914557 1.147951 10.181872 17 6 0 0.914302 0.073184 11.076896 18 6 0 0.959699 -1.230628 10.581383 19 6 0 1.004555 -1.454760 9.207204 20 1 0 1.039556 -2.473784 8.828281 21 1 0 0.960050 -2.075151 11.265579 22 1 0 0.879117 0.252537 12.147944 23 1 0 0.879495 2.167297 10.557689 24 1 0 0.958552 1.774312 8.134387 25 1 0 1.082965 -1.746317 6.613683 26 1 0 1.042315 1.266446 6.026746 27 1 0 1.124889 -1.267199 4.244336 28 1 0 1.214466 1.745742 3.663767 29 1 0 1.372713 2.473791 1.454647 30 1 0 1.517843 2.075813 -0.979693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.442560 1.408446 0.000000 4 C 2.789234 2.412009 1.409981 0.000000 5 C 2.412303 2.780673 2.437249 1.390813 0.000000 6 C 1.395536 2.416314 2.825951 2.421733 1.398640 7 H 2.158801 3.402741 3.912477 3.405785 2.160667 8 H 3.398947 3.867646 3.417174 2.146378 1.086983 9 H 3.875205 3.402908 2.166302 1.086082 2.141589 10 C 3.762933 2.471399 1.462031 2.529618 3.796584 11 C 4.962223 3.759520 2.528823 3.070134 4.458037 12 C 6.227449 4.929406 3.853894 4.511800 5.898369 13 C 7.420802 6.176631 4.994133 5.405374 6.788479 14 C 8.751083 7.456260 6.356375 6.852436 8.239105 15 C 9.127242 7.765297 6.852083 7.581406 8.967897 16 C 10.494765 9.124681 8.238750 8.967933 10.355511 17 C 11.447086 10.108392 9.102961 9.671111 11.059621 18 C 11.166022 9.888125 8.751222 9.127832 10.495401 19 C 9.888253 8.645946 7.456487 7.765943 9.125371 20 H 9.858960 8.699188 7.419000 7.529077 8.840217 21 H 12.037734 10.793604 9.604966 9.873770 11.217157 22 H 12.498259 11.150075 10.170055 10.755709 12.144601 23 H 10.911811 9.523325 8.763470 9.612911 10.986928 24 H 8.465081 7.079874 6.310939 7.202534 8.564527 25 H 7.535478 6.404758 5.098438 5.218383 6.553102 26 H 6.338941 4.967474 4.142026 5.066811 6.413286 27 H 5.195099 4.186042 2.802660 2.805746 4.159096 28 H 4.002931 2.610994 2.160269 3.459632 4.597517 29 H 2.150614 1.087756 2.156429 3.398669 3.868427 30 H 1.086897 2.150281 3.421934 3.876110 3.400710 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157806 2.489039 0.000000 9 H 3.399132 4.293098 2.456204 0.000000 10 C 4.287120 5.373589 4.673065 2.770998 0.000000 11 C 5.250990 6.321457 5.126432 2.796129 1.354213 12 C 6.643106 7.722315 6.560600 4.188191 2.466664 13 C 7.690973 8.748966 7.302035 4.849793 3.708343 14 C 9.103095 10.170212 8.763991 6.311562 4.994002 15 C 9.670810 10.755413 9.613051 7.202840 5.404969 16 C 11.059316 12.144300 10.987135 8.564900 6.788070 17 C 11.886670 12.961424 11.587957 9.134109 7.690714 18 C 11.447445 12.498666 10.912689 8.465984 7.420744 19 C 10.108841 11.150571 9.524227 7.080807 6.176652 20 H 9.928531 10.933532 9.122740 6.730182 6.268110 21 H 12.237246 13.269672 11.556518 9.137291 8.323863 22 H 12.961398 14.037938 12.674048 10.219939 8.748688 23 H 11.587416 12.673492 11.685674 9.304089 7.301519 24 H 9.133473 10.219292 9.303872 6.973868 4.849185 25 H 7.606030 8.621768 6.915807 4.478973 4.018051 26 H 6.965759 8.051922 7.191238 4.940838 2.680106 27 H 5.191078 6.207048 4.622819 2.169945 2.120981 28 H 4.822787 5.887694 5.559943 3.837067 1.090670 29 H 3.399856 4.298690 4.955402 4.305140 2.660637 30 H 2.157096 2.490655 4.301864 4.962099 4.621336 11 12 13 14 15 11 C 0.000000 12 C 1.442319 0.000000 13 C 2.466756 1.354209 0.000000 14 C 3.853928 2.528764 1.462036 0.000000 15 C 4.511659 3.069983 2.529599 1.409988 0.000000 16 C 5.898239 4.457884 3.796560 2.437235 1.390808 17 C 6.643070 5.250865 4.287097 2.825921 2.421728 18 C 6.227547 4.962171 3.762945 2.442555 2.789259 19 C 4.929551 3.759500 2.471419 1.408447 2.412034 20 H 4.942676 4.014428 2.660658 2.156426 3.398687 21 H 7.078947 5.891929 4.621371 3.421941 3.876135 22 H 7.722273 6.321328 5.373567 3.912448 3.405777 23 H 6.560414 5.126274 4.673049 3.417172 2.146382 24 H 4.187913 2.795929 2.770963 2.166315 1.086087 25 H 2.668167 2.093849 1.090665 2.160279 3.459626 26 H 2.157488 1.089569 2.120935 2.802488 2.805439 27 H 1.089572 2.157542 2.680343 4.142269 5.066879 28 H 2.093805 2.667927 4.017829 5.098004 5.217639 29 H 4.014407 4.942435 6.267924 7.418544 7.528184 30 H 5.891947 7.078776 8.323819 9.604678 9.872994 16 17 18 19 20 16 C 0.000000 17 C 1.398640 0.000000 18 C 2.412319 1.395535 0.000000 19 C 2.780680 2.416301 1.393060 0.000000 20 H 3.868436 3.399854 2.150624 1.087758 0.000000 21 H 3.400717 2.157090 1.086897 2.150296 2.470962 22 H 2.160662 1.086530 2.158792 3.402727 4.298689 23 H 1.086984 2.157800 3.398954 3.867654 4.955412 24 H 2.141602 3.399141 3.875236 3.402934 4.305156 25 H 4.597513 4.822790 4.002970 2.611035 2.331423 26 H 4.158778 5.190788 5.194894 4.185893 4.673107 27 H 6.413386 6.965978 6.339305 4.967868 4.740852 28 H 6.552327 7.605396 7.535058 6.404450 6.671372 29 H 8.839243 9.927776 9.858529 8.698919 8.885942 30 H 11.216301 12.236671 12.037547 10.793575 10.822381 21 22 23 24 25 21 H 0.000000 22 H 2.490632 0.000000 23 H 4.301856 2.489019 0.000000 24 H 4.962130 4.293104 2.456233 0.000000 25 H 4.665123 5.887700 5.559943 3.837036 0.000000 26 H 6.214371 6.206747 4.622498 2.169584 3.069673 27 H 7.069499 8.052143 7.191273 4.940744 2.417668 28 H 8.511845 8.621101 6.914917 4.478030 4.573159 29 H 10.822086 10.932712 9.121545 6.729021 6.671500 30 H 12.941728 13.269029 11.555390 9.136200 8.512177 26 27 28 29 30 26 H 0.000000 27 H 3.098897 0.000000 28 H 2.417236 3.069674 0.000000 29 H 4.740351 4.673198 2.331374 0.000000 30 H 7.069044 6.214548 4.665051 2.470923 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5759713 0.1441219 0.1365063 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9574648689 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001269 -0.000024 0.000055 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117329185 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000239 -0.000004391 -0.000004128 2 6 -0.000001619 -0.000002753 0.000004148 3 6 0.000001085 -0.000005675 -0.000011353 4 6 -0.000000573 -0.000001825 0.000001365 5 6 0.000000360 -0.000003008 -0.000000607 6 6 0.000000582 -0.000001899 0.000002760 7 1 0.000000152 -0.000004273 -0.000000261 8 1 0.000001214 -0.000003016 0.000001153 9 1 0.000000987 -0.000000872 0.000002637 10 6 -0.000820336 0.000012404 -0.000017493 11 6 0.000819789 -0.000048170 0.000017681 12 6 0.000818253 0.000050018 0.000055897 13 6 -0.000816553 -0.000014706 -0.000056494 14 6 -0.000001488 0.000006332 0.000008588 15 6 0.000000049 -0.000001905 -0.000000848 16 6 -0.000001506 0.000004424 -0.000001854 17 6 -0.000000333 0.000001368 -0.000000363 18 6 0.000000484 0.000004401 0.000003365 19 6 0.000000179 0.000004462 -0.000003053 20 1 0.000000728 0.000002263 0.000001772 21 1 0.000000257 0.000003760 0.000001216 22 1 0.000000021 0.000004691 -0.000000242 23 1 -0.000000884 0.000003213 -0.000001220 24 1 -0.000000841 0.000002379 0.000000640 25 1 0.000000891 0.000001314 0.000000932 26 1 -0.000001823 0.000000342 -0.000001512 27 1 0.000000598 -0.000000863 0.000001221 28 1 0.000000783 -0.000001028 -0.000000723 29 1 -0.000000499 -0.000002783 -0.000001387 30 1 -0.000000196 -0.000004202 -0.000001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820336 RMS 0.000173014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000855656 RMS 0.000100772 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-1.25D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 9.9379D-01 1.1032D-01 Trust test= 1.00D+00 RLast= 3.68D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00170 0.01723 0.01785 0.01878 Eigenvalues --- 0.02003 0.02022 0.02057 0.02073 0.02107 Eigenvalues --- 0.02141 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02304 0.02352 0.02430 0.02532 0.02559 Eigenvalues --- 0.02607 0.02640 0.02714 0.02737 0.02841 Eigenvalues --- 0.02890 0.11988 0.12219 0.12713 0.13397 Eigenvalues --- 0.13912 0.14595 0.14984 0.15547 0.15678 Eigenvalues --- 0.15815 0.15888 0.15950 0.15995 0.16009 Eigenvalues --- 0.16887 0.17562 0.20427 0.20948 0.21671 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23572 Eigenvalues --- 0.24425 0.26793 0.33141 0.33741 0.34621 Eigenvalues --- 0.34851 0.34987 0.35054 0.35060 0.35114 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35523 0.36321 0.38478 Eigenvalues --- 0.39497 0.41785 0.42066 0.42301 0.42741 Eigenvalues --- 0.44495 0.45413 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56732 0.579151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.62911235D-03 Quartic linear search produced a step of 0.00225. Iteration 1 RMS(Cart)= 0.00026318 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 0.00001 0.00001 2.63251 R2 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.66158 0.00000 0.00000 -0.00001 -0.00001 2.66157 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66448 0.00000 0.00000 -0.00001 -0.00001 2.66447 R7 2.76284 0.00001 0.00000 0.00003 0.00003 2.76287 R8 2.62826 0.00000 0.00000 0.00000 0.00000 2.62826 R9 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R10 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55909 -0.00002 0.00000 -0.00005 -0.00005 2.55904 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R15 2.72559 0.00002 0.00000 0.00006 0.00006 2.72565 R16 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R17 2.55908 -0.00002 0.00000 -0.00005 -0.00005 2.55904 R18 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R19 2.76285 0.00001 0.00000 0.00003 0.00003 2.76287 R20 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R21 2.66449 0.00000 0.00000 -0.00001 -0.00001 2.66448 R22 2.66158 0.00000 0.00000 -0.00001 -0.00001 2.66157 R23 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63250 0.00000 0.00000 0.00000 0.00000 2.63251 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09629 0.00000 0.00000 0.00000 0.00000 2.09628 A2 2.08969 0.00000 0.00000 0.00001 0.00001 2.08969 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 A7 2.05419 0.00000 0.00000 0.00001 0.00001 2.05420 A8 2.07415 0.00000 0.00000 -0.00001 -0.00001 2.07414 A9 2.15485 0.00000 0.00000 0.00000 0.00000 2.15484 A10 2.11119 0.00000 0.00000 0.00000 0.00000 2.11118 A11 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 A12 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A14 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A15 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A16 2.08367 0.00000 0.00000 0.00001 0.00001 2.08368 A17 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A18 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A19 2.22942 0.00000 0.00000 0.00000 0.00000 2.22942 A20 2.00431 0.00000 0.00000 0.00000 0.00000 2.00431 A21 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 A22 2.15983 0.00000 0.00000 -0.00004 -0.00004 2.15979 A23 2.09517 0.00001 0.00000 0.00003 0.00003 2.09521 A24 2.02803 0.00000 0.00000 0.00001 0.00001 2.02803 A25 2.15998 -0.00001 0.00000 -0.00006 -0.00006 2.15992 A26 2.02795 0.00000 0.00000 0.00002 0.00002 2.02797 A27 2.09511 0.00001 0.00000 0.00004 0.00004 2.09515 A28 2.22932 0.00000 0.00000 0.00001 0.00001 2.22934 A29 2.04953 0.00000 0.00000 -0.00001 -0.00001 2.04953 A30 2.00433 0.00000 0.00000 -0.00001 -0.00001 2.00432 A31 2.15480 0.00000 0.00000 0.00001 0.00001 2.15482 A32 2.07417 0.00000 0.00000 -0.00001 -0.00001 2.07415 A33 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A34 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A35 2.09210 0.00000 0.00000 0.00001 0.00001 2.09211 A36 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07992 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A40 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A43 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A44 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A45 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A46 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A47 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 D1 0.00007 0.00000 0.00000 0.00002 0.00002 0.00008 D2 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D3 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D4 -0.00036 0.00000 0.00000 0.00000 -0.00001 -0.00036 D5 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D6 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D7 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D8 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D9 -0.00031 0.00000 0.00000 -0.00003 -0.00003 -0.00034 D10 3.14057 0.00000 0.00000 -0.00001 -0.00001 3.14056 D11 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D12 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D13 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D14 -3.14101 0.00000 0.00000 0.00004 0.00004 -3.14097 D15 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14055 D16 0.00133 0.00000 0.00000 0.00002 0.00002 0.00135 D17 -3.13865 0.00000 0.00001 0.00028 0.00028 -3.13836 D18 0.00371 0.00000 0.00001 0.00024 0.00025 0.00397 D19 0.00219 0.00000 0.00000 0.00030 0.00030 0.00249 D20 -3.13863 0.00000 0.00001 0.00027 0.00027 -3.13836 D21 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D22 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D23 3.14128 0.00000 0.00000 -0.00002 -0.00002 3.14126 D24 -0.00010 0.00000 0.00000 -0.00001 -0.00002 -0.00012 D25 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D26 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D27 3.14115 0.00000 0.00000 -0.00002 -0.00002 3.14113 D28 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D29 3.12921 0.00022 0.00001 0.00006 0.00007 3.12928 D30 0.00687 -0.00022 -0.00002 0.00007 0.00005 0.00691 D31 -0.01317 0.00022 0.00001 0.00010 0.00010 -0.01306 D32 -3.13551 -0.00022 -0.00002 0.00010 0.00008 -3.13543 D33 -3.07876 -0.00086 0.00000 0.00000 0.00000 -3.07876 D34 0.04414 -0.00043 0.00003 0.00001 0.00004 0.04418 D35 0.04426 -0.00044 0.00003 0.00000 0.00003 0.04429 D36 -3.11602 -0.00001 0.00005 0.00001 0.00007 -3.11596 D37 3.12967 0.00022 0.00001 0.00004 0.00005 3.12972 D38 -0.01306 0.00022 0.00001 0.00004 0.00005 -0.01301 D39 0.00746 -0.00022 -0.00002 0.00002 0.00000 0.00746 D40 -3.13527 -0.00022 -0.00002 0.00003 0.00001 -3.13527 D41 0.00187 0.00000 0.00000 0.00007 0.00007 0.00195 D42 -3.13962 0.00000 0.00001 0.00007 0.00008 -3.13955 D43 -3.13861 0.00000 0.00001 0.00006 0.00007 -3.13854 D44 0.00308 0.00000 0.00001 0.00007 0.00007 0.00315 D45 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D46 0.00020 0.00000 0.00000 0.00001 0.00001 0.00022 D47 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D48 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D49 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D50 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D51 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D52 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D53 0.00014 0.00000 0.00000 0.00001 0.00001 0.00014 D54 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D55 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D56 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D57 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D58 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D59 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D60 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00004 D61 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D62 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D63 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D64 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D65 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D66 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D67 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D68 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-3.384286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.462 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3542 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4423 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3542 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.462 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1084 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7302 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1614 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3533 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6948 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6964 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8399 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4637 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9621 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8681 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1698 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4942 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5471 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9587 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3856 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.351 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2633 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7365 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8387 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4248 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7494 -DE/DX = 0.0 ! ! A23 A(10,11,27) 120.0446 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.1974 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7577 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1929 -DE/DX = 0.0 ! ! A27 A(13,12,26) 120.0408 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.7309 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4296 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8395 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4612 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.841 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6978 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9608 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8683 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.171 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4942 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5478 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.958 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.387 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2627 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3503 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1074 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1609 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7317 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3529 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9515 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6957 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9816 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9981 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0204 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0122 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9978 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9858 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.018 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9412 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9959 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0367 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0165 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9666 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9406 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0762 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -179.8312 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.2128 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.1255 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -179.8305 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.001 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9893 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.9823 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.006 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0137 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9963 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9746 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0154 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.2906 -DE/DX = 0.0002 ! ! D30 D(3,10,11,27) 0.3935 -DE/DX = -0.0002 ! ! D31 D(28,10,11,12) -0.7544 -DE/DX = 0.0002 ! ! D32 D(28,10,11,27) -179.6515 -DE/DX = -0.0002 ! ! D33 D(10,11,12,13) -176.4 -DE/DX = -0.0009 ! ! D34 D(10,11,12,26) 2.5289 -DE/DX = -0.0004 ! ! D35 D(27,11,12,13) 2.5361 -DE/DX = -0.0004 ! ! D36 D(27,11,12,26) -178.5351 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.3169 -DE/DX = 0.0002 ! ! D38 D(11,12,13,25) -0.7483 -DE/DX = 0.0002 ! ! D39 D(26,12,13,14) 0.4272 -DE/DX = -0.0002 ! ! D40 D(26,12,13,25) -179.638 -DE/DX = -0.0002 ! ! D41 D(12,13,14,15) 0.1072 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -179.8872 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -179.8291 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 0.1765 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.9925 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.0115 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0131 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.994 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.9983 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0083 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.007 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9969 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0079 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9941 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.989 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.0131 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0037 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 180.0008 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9942 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0028 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0098 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -180.0 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9932 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0029 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0044 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9855 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9947 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01816228 RMS(Int)= 0.00369747 Iteration 2 RMS(Cart)= 0.00017953 RMS(Int)= 0.00369692 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00369692 Iteration 1 RMS(Cart)= 0.00924920 RMS(Int)= 0.00188116 Iteration 2 RMS(Cart)= 0.00470877 RMS(Int)= 0.00210304 Iteration 3 RMS(Cart)= 0.00239638 RMS(Int)= 0.00235618 Iteration 4 RMS(Cart)= 0.00121930 RMS(Int)= 0.00251030 Iteration 5 RMS(Cart)= 0.00062031 RMS(Int)= 0.00259397 Iteration 6 RMS(Cart)= 0.00031556 RMS(Int)= 0.00263774 Iteration 7 RMS(Cart)= 0.00016053 RMS(Int)= 0.00266030 Iteration 8 RMS(Cart)= 0.00008166 RMS(Int)= 0.00267186 Iteration 9 RMS(Cart)= 0.00004154 RMS(Int)= 0.00267775 Iteration 10 RMS(Cart)= 0.00002113 RMS(Int)= 0.00268075 Iteration 11 RMS(Cart)= 0.00001075 RMS(Int)= 0.00268228 Iteration 12 RMS(Cart)= 0.00000547 RMS(Int)= 0.00268306 Iteration 13 RMS(Cart)= 0.00000278 RMS(Int)= 0.00268346 Iteration 14 RMS(Cart)= 0.00000141 RMS(Int)= 0.00268366 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504871 1.229805 -0.292972 2 6 0 1.400985 1.453727 1.078062 3 6 0 1.282309 0.385377 1.988207 4 6 0 1.271589 -0.923663 1.464424 5 6 0 1.375256 -1.147507 0.095646 6 6 0 1.492712 -0.073273 -0.792346 7 1 0 1.573516 -0.252461 -1.860959 8 1 0 1.364360 -2.166270 -0.283227 9 1 0 1.181022 -1.773630 2.134494 10 6 0 1.178118 0.683341 3.415786 11 6 0 1.061510 -0.195432 4.439549 12 6 0 0.998183 0.194702 5.826693 13 6 0 1.022851 -0.683825 6.856986 14 6 0 0.996184 -0.385521 8.288045 15 6 0 0.936024 0.923596 8.808299 16 6 0 0.912907 1.147723 10.180749 17 6 0 0.949233 0.073732 11.076032 18 6 0 1.009137 -1.229386 10.580226 19 6 0 1.032143 -1.453604 9.205505 20 1 0 1.078645 -2.472090 8.826360 21 1 0 1.037867 -2.073305 11.264615 22 1 0 0.931000 0.253155 12.147502 23 1 0 0.866284 2.166529 10.556791 24 1 0 0.906773 1.773392 8.132545 25 1 0 1.066877 -1.745495 6.611051 26 1 0 0.975297 1.265861 6.024818 27 1 0 1.058265 -1.266599 4.240164 28 1 0 1.197924 1.745018 3.664835 29 1 0 1.411483 2.472168 1.460019 30 1 0 1.595352 2.073935 -0.971698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.442616 1.408482 0.000000 4 C 2.789316 2.412054 1.409982 0.000000 5 C 2.412350 2.780687 2.437244 1.390829 0.000000 6 C 1.395540 2.416313 2.825970 2.421791 1.398680 7 H 2.158797 3.402747 3.912508 3.405854 2.160722 8 H 3.398994 3.867665 3.417170 2.146383 1.086988 9 H 3.875318 3.402980 2.166327 1.086113 2.141648 10 C 3.763014 2.471461 1.462060 2.529627 3.796602 11 C 4.962321 3.759597 2.528867 3.070151 4.458069 12 C 6.227236 4.929188 3.853707 4.511638 5.898186 13 C 7.417292 6.173174 4.991544 5.403620 6.786376 14 C 8.746536 7.451883 6.353275 6.850346 8.236486 15 C 9.124170 7.762332 6.850054 7.580070 8.966198 16 C 10.490758 9.120898 8.236223 8.966249 10.353316 17 C 11.441132 10.102865 9.099265 9.668594 11.056301 18 C 11.158845 9.881487 8.746707 9.124703 10.491290 19 C 9.881559 8.639673 7.452102 7.762893 9.121455 20 H 9.851290 8.692069 7.413968 7.525487 8.835602 21 H 12.029399 10.785995 9.599823 9.870159 11.212350 22 H 12.491940 11.144270 10.166227 10.753095 12.141105 23 H 10.908831 9.520520 8.761632 9.611696 10.985328 24 H 8.464192 7.078995 6.310348 7.202155 8.564044 25 H 7.530590 6.400049 5.094871 5.215849 6.550052 26 H 6.340049 4.968592 4.142914 5.067445 6.413999 27 H 5.194305 4.185274 2.801879 2.804968 4.158328 28 H 4.002986 2.611031 2.160284 3.459638 4.597527 29 H 2.150620 1.087761 2.156471 3.398714 3.868445 30 H 1.086927 2.150337 3.422026 3.876223 3.400787 6 7 8 9 10 6 C 0.000000 7 H 1.086541 0.000000 8 H 2.157850 2.489107 0.000000 9 H 3.399229 4.293210 2.456248 0.000000 10 C 4.287168 5.373649 4.673078 2.770997 0.000000 11 C 5.251056 6.321535 5.126455 2.796118 1.354227 12 C 6.642894 7.722108 6.560441 4.188089 2.466499 13 C 7.688031 8.745963 7.300473 4.849187 3.706090 14 C 9.099315 10.166282 8.762038 6.310879 4.991440 15 C 9.668300 10.752793 9.611794 7.202411 5.403289 16 C 11.056031 12.140826 10.985497 8.564369 6.786068 17 C 11.881724 12.956151 11.585452 9.133322 7.687872 18 C 11.441409 12.492237 10.909562 8.464995 7.417296 19 C 10.103191 11.144615 9.521254 7.079815 6.173223 20 H 9.921959 10.926593 9.119195 6.728997 6.264260 21 H 12.230181 13.262092 11.552830 9.136159 8.320029 22 H 12.956147 14.032300 12.671402 10.219133 8.745798 23 H 11.584992 12.670919 11.684486 9.303709 7.300071 24 H 9.132753 10.218549 9.303522 6.973750 4.848676 25 H 7.601839 8.617470 6.913509 4.478100 4.015139 26 H 6.966687 8.052866 7.191823 4.941199 2.680954 27 H 5.190272 6.206259 4.622138 2.169330 2.120431 28 H 4.822815 5.887732 5.559952 3.837072 1.090678 29 H 3.399855 4.298692 4.955425 4.305210 2.660712 30 H 2.157128 2.490658 4.301940 4.962243 4.621456 11 12 13 14 15 11 C 0.000000 12 C 1.442353 0.000000 13 C 2.466581 1.354224 0.000000 14 C 3.853741 2.528817 1.462063 0.000000 15 C 4.511534 3.070037 2.529618 1.409990 0.000000 16 C 5.898095 4.457951 3.796586 2.437233 1.390823 17 C 6.642888 5.250961 4.287151 2.825949 2.421788 18 C 6.227336 4.962281 3.763024 2.442616 2.789338 19 C 4.929319 3.759579 2.471475 1.408484 2.412072 20 H 4.942426 4.014506 2.660721 2.156468 3.398728 21 H 7.078735 5.892065 4.621480 3.422035 3.876245 22 H 7.722097 6.321436 5.373633 3.912488 3.405847 23 H 6.560306 5.126337 4.673071 3.417168 2.146385 24 H 4.187890 2.795992 2.771000 2.166351 1.086118 25 H 2.667985 2.093873 1.090672 2.160286 3.459634 26 H 2.157750 1.089568 2.120387 2.801730 2.804719 27 H 1.089571 2.157796 2.681163 4.143126 5.067520 28 H 2.093833 2.667772 4.014942 5.094503 5.215223 29 H 4.014495 4.942217 6.264070 7.413555 7.524716 30 H 5.892080 7.078576 8.319933 9.599519 9.869465 16 17 18 19 20 16 C 0.000000 17 C 1.398681 0.000000 18 C 2.412363 1.395539 0.000000 19 C 2.780687 2.416299 1.393076 0.000000 20 H 3.868448 3.399850 2.150626 1.087763 0.000000 21 H 3.400794 2.157125 1.086928 2.150348 2.470988 22 H 2.160716 1.086541 2.158793 3.402734 4.298690 23 H 1.086989 2.157844 3.398999 3.867666 4.955429 24 H 2.141644 3.399229 3.875345 3.403008 4.305233 25 H 4.597517 4.822809 4.003006 2.611053 2.331453 26 H 4.158078 5.190049 5.194145 4.185151 4.672429 27 H 6.414097 6.966884 6.340362 4.968930 4.742027 28 H 6.549438 7.601374 7.530296 6.399819 6.666301 29 H 8.834810 9.921385 9.850968 8.691843 8.878032 30 H 11.211631 12.229721 12.029237 10.785926 10.813661 21 22 23 24 25 21 H 0.000000 22 H 2.490647 0.000000 23 H 4.301935 2.489086 0.000000 24 H 4.962270 4.293202 2.456250 0.000000 25 H 4.665186 5.887729 5.559949 3.837075 0.000000 26 H 6.213647 6.206028 4.621889 2.169054 3.069255 27 H 7.070651 8.053064 7.191870 4.941166 2.418785 28 H 8.506578 8.616991 6.912793 4.477276 4.569579 29 H 10.813465 10.925986 9.118219 6.727973 6.666376 30 H 12.932043 13.261599 11.551890 9.135191 8.506787 26 27 28 29 30 26 H 0.000000 27 H 3.099230 0.000000 28 H 2.418404 3.069258 0.000000 29 H 4.741606 4.672510 2.331431 0.000000 30 H 7.070268 6.213785 4.665145 2.470960 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5676201 0.1442169 0.1366301 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0170660547 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003470 -0.000276 -0.000159 Rot= 1.000000 0.000015 0.000000 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117152539 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010237 -0.000003693 0.000002112 2 6 0.000009634 -0.000020873 0.000020212 3 6 -0.000019390 0.000000407 -0.000030176 4 6 0.000015492 -0.000001232 -0.000003436 5 6 0.000007380 0.000014352 -0.000012276 6 6 -0.000001909 -0.000017946 0.000013861 7 1 -0.000001734 -0.000007328 0.000008264 8 1 -0.000000182 0.000001757 -0.000000877 9 1 -0.000018242 0.000016805 -0.000019929 10 6 -0.001613869 0.000094779 -0.000055682 11 6 0.002379597 -0.000137182 -0.000038680 12 6 0.002366290 0.000144254 0.000255214 13 6 -0.001611666 -0.000102309 -0.000091844 14 6 -0.000021993 -0.000000923 0.000029384 15 6 0.000010483 -0.000001957 0.000004660 16 6 0.000005230 -0.000012881 0.000008237 17 6 0.000000673 0.000018501 -0.000016717 18 6 0.000014882 0.000006433 -0.000000411 19 6 0.000011907 0.000020077 -0.000015171 20 1 -0.000003248 0.000006775 -0.000001056 21 1 -0.000004090 0.000019705 -0.000013497 22 1 -0.000001927 0.000007063 -0.000008568 23 1 -0.000003359 -0.000001608 0.000000545 24 1 -0.000021734 -0.000013956 0.000016812 25 1 -0.000169539 -0.000005601 0.000006570 26 1 -0.000580434 0.000011514 -0.000075883 27 1 -0.000579177 -0.000012955 0.000023138 28 1 -0.000169557 0.000006607 -0.000019045 29 1 -0.000004949 -0.000008477 0.000000299 30 1 -0.000004803 -0.000020107 0.000013940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379597 RMS 0.000439046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907289 RMS 0.000232350 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.00170 0.01724 0.01785 0.01878 Eigenvalues --- 0.02003 0.02023 0.02057 0.02073 0.02107 Eigenvalues --- 0.02140 0.02147 0.02167 0.02173 0.02292 Eigenvalues --- 0.02305 0.02352 0.02430 0.02532 0.02559 Eigenvalues --- 0.02607 0.02640 0.02716 0.02737 0.02840 Eigenvalues --- 0.02890 0.11978 0.12212 0.12715 0.13397 Eigenvalues --- 0.13906 0.14594 0.14982 0.15546 0.15678 Eigenvalues --- 0.15815 0.15886 0.15950 0.15995 0.16009 Eigenvalues --- 0.16882 0.17558 0.20427 0.20948 0.21671 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23572 Eigenvalues --- 0.24424 0.26792 0.33142 0.33741 0.34621 Eigenvalues --- 0.34851 0.34987 0.35054 0.35060 0.35114 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35523 0.36321 0.38479 Eigenvalues --- 0.39497 0.41785 0.42066 0.42301 0.42741 Eigenvalues --- 0.44495 0.45413 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56732 0.579151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54750528D-05 EMin= 1.62919567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00742320 RMS(Int)= 0.00002012 Iteration 2 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00001 0.00000 -0.00002 -0.00002 2.63251 R2 2.63719 -0.00001 0.00000 -0.00002 -0.00002 2.63717 R3 2.05400 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R4 2.66165 -0.00005 0.00000 -0.00009 -0.00009 2.66155 R5 2.05557 -0.00001 0.00000 -0.00001 -0.00001 2.05556 R6 2.66448 -0.00001 0.00000 -0.00004 -0.00004 2.66444 R7 2.76289 0.00001 0.00000 0.00005 0.00005 2.76295 R8 2.62829 -0.00001 0.00000 -0.00001 -0.00001 2.62827 R9 2.05246 -0.00003 0.00000 -0.00007 -0.00007 2.05239 R10 2.64312 -0.00004 0.00000 -0.00008 -0.00008 2.64304 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05326 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R13 2.55912 -0.00004 0.00000 -0.00015 -0.00015 2.55897 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.72565 0.00011 0.00000 0.00045 0.00045 2.72610 R16 2.05899 0.00001 0.00000 0.00004 0.00004 2.05903 R17 2.55911 -0.00004 0.00000 -0.00016 -0.00016 2.55896 R18 2.05899 0.00001 0.00000 0.00003 0.00003 2.05902 R19 2.76290 0.00001 0.00000 0.00006 0.00006 2.76296 R20 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 R21 2.66449 -0.00001 0.00000 -0.00003 -0.00003 2.66447 R22 2.66165 -0.00004 0.00000 -0.00009 -0.00009 2.66156 R23 2.62827 -0.00002 0.00000 -0.00002 -0.00002 2.62826 R24 2.05246 -0.00002 0.00000 -0.00006 -0.00006 2.05241 R25 2.64312 -0.00004 0.00000 -0.00008 -0.00008 2.64304 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63719 -0.00001 0.00000 -0.00002 -0.00002 2.63717 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R29 2.63253 -0.00001 0.00000 -0.00003 -0.00003 2.63251 R30 2.05400 -0.00002 0.00000 -0.00006 -0.00006 2.05394 R31 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 A1 2.09626 0.00001 0.00000 0.00003 0.00003 2.09629 A2 2.08971 -0.00001 0.00000 -0.00003 -0.00003 2.08968 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11803 0.00000 0.00000 -0.00001 -0.00001 2.11801 A5 2.08905 0.00000 0.00000 0.00002 0.00002 2.08906 A6 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A7 2.05421 -0.00001 0.00000 -0.00001 -0.00001 2.05420 A8 2.07416 -0.00003 0.00000 -0.00007 -0.00007 2.07409 A9 2.15482 0.00003 0.00000 0.00008 0.00008 2.15490 A10 2.11116 0.00001 0.00000 0.00003 0.00003 2.11119 A11 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A12 2.07994 -0.00001 0.00000 -0.00003 -0.00003 2.07990 A13 2.10303 0.00000 0.00000 -0.00002 -0.00002 2.10302 A14 2.08647 0.00001 0.00000 0.00001 0.00001 2.08648 A15 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A16 2.08369 0.00000 0.00000 -0.00002 -0.00002 2.08367 A17 2.10049 0.00001 0.00000 0.00003 0.00003 2.10053 A18 2.09901 0.00000 0.00000 -0.00001 -0.00001 2.09899 A19 2.22943 0.00001 0.00000 -0.00001 -0.00001 2.22942 A20 2.00429 -0.00001 0.00000 -0.00001 -0.00001 2.00428 A21 2.04947 0.00000 0.00000 0.00002 0.00002 2.04948 A22 2.15952 0.00004 0.00000 0.00021 0.00018 2.15970 A23 2.09424 0.00010 0.00000 0.00066 0.00064 2.09488 A24 2.02837 -0.00009 0.00000 -0.00035 -0.00037 2.02800 A25 2.15965 0.00006 0.00000 0.00031 0.00029 2.15994 A26 2.02831 -0.00010 0.00000 -0.00041 -0.00043 2.02788 A27 2.09418 0.00009 0.00000 0.00062 0.00060 2.09477 A28 2.22935 -0.00002 0.00000 -0.00009 -0.00009 2.22926 A29 2.04954 0.00002 0.00000 0.00009 0.00009 2.04963 A30 2.00429 0.00000 0.00000 0.00000 0.00000 2.00430 A31 2.15480 0.00001 0.00000 0.00005 0.00005 2.15485 A32 2.07417 -0.00001 0.00000 -0.00006 -0.00006 2.07411 A33 2.05422 0.00000 0.00000 0.00001 0.00001 2.05423 A34 2.11114 0.00001 0.00000 0.00001 0.00001 2.11115 A35 2.09211 0.00000 0.00000 0.00001 0.00001 2.09213 A36 2.07993 -0.00001 0.00000 -0.00003 -0.00003 2.07991 A37 2.10304 -0.00001 0.00000 -0.00002 -0.00002 2.10302 A38 2.08648 0.00001 0.00000 0.00003 0.00003 2.08651 A39 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09366 A40 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A41 2.09899 0.00000 0.00000 -0.00002 -0.00002 2.09897 A42 2.10049 0.00001 0.00000 0.00002 0.00002 2.10051 A43 2.09624 0.00001 0.00000 0.00002 0.00002 2.09626 A44 2.09721 0.00000 0.00000 -0.00001 -0.00001 2.09721 A45 2.08973 -0.00001 0.00000 -0.00001 -0.00001 2.08972 A46 2.11803 -0.00001 0.00000 -0.00002 -0.00002 2.11801 A47 2.07610 0.00000 0.00000 -0.00002 -0.00002 2.07608 A48 2.08906 0.00001 0.00000 0.00004 0.00004 2.08909 D1 0.00008 0.00000 0.00000 0.00010 0.00010 0.00019 D2 3.14127 0.00000 0.00000 -0.00001 -0.00001 3.14126 D3 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D4 -0.00036 0.00000 0.00000 -0.00011 -0.00011 -0.00047 D5 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D6 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14154 D7 -3.14134 0.00000 0.00000 0.00011 0.00011 -3.14123 D8 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D9 -0.00034 0.00000 0.00000 -0.00013 -0.00013 -0.00047 D10 3.14056 -0.00001 0.00000 -0.00042 -0.00042 3.14013 D11 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D12 -0.00063 -0.00001 0.00000 -0.00031 -0.00031 -0.00095 D13 0.00031 0.00000 0.00000 0.00005 0.00005 0.00036 D14 -3.14097 0.00001 0.00000 0.00052 0.00052 -3.14045 D15 -3.14055 0.00001 0.00000 0.00035 0.00035 -3.14020 D16 0.00135 0.00002 0.00000 0.00083 0.00083 0.00218 D17 -3.13836 -0.00001 0.00000 0.00346 0.00346 -3.13490 D18 0.00397 0.00006 0.00000 0.00438 0.00438 0.00835 D19 0.00249 -0.00001 0.00000 0.00315 0.00315 0.00564 D20 -3.13836 0.00005 0.00000 0.00407 0.00407 -3.13429 D21 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D22 -3.14140 0.00000 0.00000 0.00019 0.00019 -3.14121 D23 3.14126 -0.00001 0.00000 -0.00040 -0.00040 3.14086 D24 -0.00012 -0.00001 0.00000 -0.00028 -0.00028 -0.00040 D25 -0.00025 0.00000 0.00000 -0.00010 -0.00010 -0.00034 D26 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D27 3.14113 0.00000 0.00000 -0.00022 -0.00022 3.14091 D28 -0.00027 0.00000 0.00000 -0.00013 -0.00013 -0.00040 D29 3.11331 0.00056 0.00000 0.00411 0.00411 3.11743 D30 0.02288 -0.00064 0.00000 -0.00860 -0.00860 0.01429 D31 -0.02903 0.00050 0.00000 0.00317 0.00317 -0.02586 D32 -3.11946 -0.00070 0.00000 -0.00954 -0.00954 -3.12900 D33 -3.01593 -0.00191 0.00000 0.00000 0.00000 -3.01593 D34 0.07616 -0.00074 0.00000 0.01234 0.01234 0.08850 D35 0.07627 -0.00074 0.00000 0.01230 0.01230 0.08856 D36 -3.11483 0.00042 0.00000 0.02463 0.02463 -3.09020 D37 3.11374 0.00056 0.00000 0.00390 0.00390 3.11764 D38 -0.02898 0.00050 0.00000 0.00298 0.00298 -0.02600 D39 0.02343 -0.00064 0.00000 -0.00885 -0.00886 0.01457 D40 -3.11930 -0.00071 0.00000 -0.00977 -0.00977 -3.12907 D41 0.00195 -0.00002 0.00000 0.00230 0.00230 0.00424 D42 -3.13955 -0.00001 0.00000 0.00272 0.00272 -3.13683 D43 -3.13854 0.00005 0.00000 0.00319 0.00319 -3.13534 D44 0.00315 0.00006 0.00000 0.00361 0.00361 0.00677 D45 3.14147 0.00001 0.00000 0.00050 0.00050 -3.14122 D46 0.00022 0.00002 0.00000 0.00081 0.00081 0.00102 D47 -0.00022 0.00000 0.00000 0.00008 0.00008 -0.00014 D48 -3.14148 0.00001 0.00000 0.00039 0.00039 -3.14108 D49 -3.14158 -0.00001 0.00000 -0.00054 -0.00054 3.14106 D50 -0.00015 -0.00001 0.00000 -0.00043 -0.00043 -0.00058 D51 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D52 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D53 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D54 -3.14150 0.00000 0.00000 0.00013 0.00013 -3.14137 D55 3.14140 -0.00001 0.00000 -0.00027 -0.00027 3.14113 D56 -0.00024 0.00000 0.00000 -0.00018 -0.00018 -0.00042 D57 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D58 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D59 -3.14149 0.00000 0.00000 -0.00019 -0.00019 3.14151 D60 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D61 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00013 D62 -3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D63 3.14148 0.00000 0.00000 -0.00005 -0.00005 3.14143 D64 0.00006 0.00000 0.00000 0.00007 0.00007 0.00014 D65 0.00009 0.00000 0.00000 0.00009 0.00009 0.00018 D66 -3.14134 0.00000 0.00000 -0.00002 -0.00002 -3.14136 D67 3.14151 0.00000 0.00000 -0.00003 -0.00003 3.14147 D68 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00007 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.031114 0.001800 NO RMS Displacement 0.007425 0.001200 NO Predicted change in Energy=-1.275995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508679 1.229619 -0.292960 2 6 0 1.408261 1.453366 1.078349 3 6 0 1.284822 0.385234 1.988041 4 6 0 1.265509 -0.923386 1.463510 5 6 0 1.365611 -1.147060 0.094445 6 6 0 1.488039 -0.073054 -0.793085 7 1 0 1.566041 -0.252100 -1.861918 8 1 0 1.347895 -2.165507 -0.285005 9 1 0 1.170576 -1.773157 2.133167 10 6 0 1.185163 0.683051 3.416002 11 6 0 1.068852 -0.195673 4.439737 12 6 0 1.005254 0.194305 5.827160 13 6 0 1.030186 -0.684002 6.857526 14 6 0 0.998760 -0.385543 8.288488 15 6 0 0.930124 0.923284 8.808381 16 6 0 0.903386 1.147541 10.180734 17 6 0 0.944476 0.073975 11.076253 18 6 0 1.012709 -1.228857 10.580796 19 6 0 1.039264 -1.453206 9.206173 20 1 0 1.092279 -2.471461 8.827280 21 1 0 1.045065 -2.072450 11.265374 22 1 0 0.923403 0.253503 12.147642 23 1 0 0.850093 2.166112 10.556512 24 1 0 0.896794 1.772742 8.132441 25 1 0 1.077549 -1.745589 6.611879 26 1 0 0.969881 1.265288 6.024493 27 1 0 1.054040 -1.266694 4.239982 28 1 0 1.207589 1.744633 3.665236 29 1 0 1.425382 2.471494 1.460879 30 1 0 1.602993 2.073589 -0.971312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393066 0.000000 3 C 2.442552 1.408432 0.000000 4 C 2.789220 2.411986 1.409961 0.000000 5 C 2.412292 2.780665 2.437243 1.390823 0.000000 6 C 1.395532 2.416317 2.825949 2.421736 1.398638 7 H 2.158799 3.402746 3.912475 3.405792 2.160668 8 H 3.398940 3.867637 3.417162 2.146383 1.086983 9 H 3.875186 3.402878 2.166278 1.086076 2.141593 10 C 3.762951 2.471392 1.462088 2.529688 3.796657 11 C 4.962189 3.759449 2.528816 3.070206 4.458112 12 C 6.227453 4.929386 3.854017 4.512029 5.898570 13 C 7.417570 6.173343 4.991992 5.404450 6.787207 14 C 8.747000 7.452206 6.353862 6.851332 8.237525 15 C 9.124854 7.762924 6.850718 7.580883 8.967086 16 C 10.491491 9.121504 8.236919 8.967155 10.354326 17 C 11.441714 10.103261 9.099907 9.669675 11.057503 18 C 11.159240 9.881663 8.747272 9.125903 10.492605 19 C 9.881873 8.639782 7.452623 7.764066 9.122708 20 H 9.851404 8.691953 7.414376 7.526729 8.836920 21 H 12.029700 10.786045 9.600344 9.871448 11.213775 22 H 12.492555 11.144685 10.166881 10.754198 12.142351 23 H 10.909710 9.521298 8.762375 9.612504 10.986250 24 H 8.465032 7.079817 6.311054 7.202756 8.564719 25 H 7.530905 6.400206 5.095414 5.216996 6.551195 26 H 6.340487 4.969093 4.143263 5.067568 6.414163 27 H 5.194789 4.185704 2.802385 2.805597 4.158950 28 H 4.002899 2.610955 2.160304 3.459663 4.597543 29 H 2.150615 1.087754 2.156418 3.398643 3.868417 30 H 1.086896 2.150282 3.421922 3.876095 3.400701 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 2.157810 2.489050 0.000000 9 H 3.399129 4.293100 2.456203 0.000000 10 C 4.287172 5.373641 4.673138 2.771071 0.000000 11 C 5.251017 6.321490 5.126529 2.796260 1.354148 12 C 6.643207 7.722414 6.560844 4.188535 2.466763 13 C 7.688611 8.746564 7.301475 4.850313 3.706337 14 C 9.100111 10.167122 8.763273 6.312129 4.991769 15 C 9.669131 10.753660 9.612743 7.203270 5.403749 16 C 11.056961 12.141812 10.986609 8.565350 6.786512 17 C 11.882687 12.957196 11.586898 9.134649 7.688195 18 C 11.442333 12.493253 10.911246 8.466618 7.417506 19 C 10.104028 11.145528 9.522872 7.081457 6.173407 20 H 9.922722 10.927442 9.121003 6.730893 6.264304 21 H 12.231118 13.263141 11.554723 9.137973 8.320159 22 H 12.957156 14.033403 12.672905 10.220478 8.746117 23 H 11.585948 12.671927 11.685427 9.304477 7.300590 24 H 9.133540 10.219349 9.304123 6.974213 4.849266 25 H 7.602590 8.618258 6.914942 4.479763 4.015408 26 H 6.966995 8.053158 7.191871 4.941138 2.681337 27 H 5.190847 6.206830 4.622740 2.169967 2.120764 28 H 4.822786 5.887687 5.559971 3.837114 1.090677 29 H 3.399854 4.298690 4.955391 4.305108 2.660590 30 H 2.157094 2.490657 4.301863 4.962079 4.621332 11 12 13 14 15 11 C 0.000000 12 C 1.442591 0.000000 13 C 2.466913 1.354141 0.000000 14 C 3.854069 2.528716 1.462094 0.000000 15 C 4.511802 3.069973 2.529667 1.409975 0.000000 16 C 5.898360 4.457875 3.796623 2.437220 1.390813 17 C 6.643156 5.250824 4.287136 2.825905 2.421730 18 C 6.227618 4.962106 3.762966 2.442549 2.789263 19 C 4.929622 3.759412 2.471417 1.408435 2.412023 20 H 4.942702 4.014301 2.660601 2.156408 3.398669 21 H 7.078996 5.891854 4.621378 3.421936 3.876139 22 H 7.722352 6.321290 5.373607 3.912433 3.405778 23 H 6.560550 5.126292 4.673123 3.417159 2.146390 24 H 4.188117 2.795988 2.771064 2.166321 1.086087 25 H 2.668430 2.093848 1.090666 2.160312 3.459659 26 H 2.157696 1.089585 2.120687 2.802098 2.805099 27 H 1.089591 2.157784 2.681722 4.143655 5.067704 28 H 2.093773 2.668027 4.015028 5.094676 5.215701 29 H 4.014285 4.942317 6.263955 7.413562 7.525158 30 H 5.891885 7.078716 8.320043 9.599809 9.870073 16 17 18 19 20 16 C 0.000000 17 C 1.398637 0.000000 18 C 2.412316 1.395531 0.000000 19 C 2.780669 2.416291 1.393063 0.000000 20 H 3.868423 3.399849 2.150631 1.087757 0.000000 21 H 3.400714 2.157087 1.086896 2.150304 2.470980 22 H 2.160656 1.086531 2.158790 3.402722 4.298692 23 H 1.086984 2.157794 3.398948 3.867643 4.955399 24 H 2.141594 3.399134 3.875239 3.402931 4.305146 25 H 4.597528 4.822775 4.002938 2.610999 2.331332 26 H 4.158441 5.190390 5.194467 4.185465 4.672676 27 H 6.414341 6.967352 6.341061 4.969714 4.743019 28 H 6.549869 7.601546 7.530245 6.399726 6.665992 29 H 8.835225 9.921430 9.850673 8.691486 8.877366 30 H 11.212277 12.230124 12.029372 10.785976 10.813451 21 22 23 24 25 21 H 0.000000 22 H 2.490633 0.000000 23 H 4.301849 2.489005 0.000000 24 H 4.962132 4.293092 2.456225 0.000000 25 H 4.665073 5.887682 5.559970 3.837113 0.000000 26 H 6.213935 6.206354 4.622232 2.169400 3.069527 27 H 7.071454 8.053518 7.191960 4.941066 2.419874 28 H 8.506388 8.617160 6.913402 4.478092 4.569602 29 H 10.812964 10.926041 9.118922 6.728848 6.666152 30 H 12.932031 13.262033 11.552755 9.136058 8.506880 26 27 28 29 30 26 H 0.000000 27 H 3.098789 0.000000 28 H 2.419167 3.069527 0.000000 29 H 4.742255 4.672832 2.331298 0.000000 30 H 7.070747 6.214212 4.664990 2.470917 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5688430 0.1441926 0.1366122 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0036542883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001280 -0.000011 0.000060 Rot= 1.000000 0.000002 -0.000001 0.000008 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117165346 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000346 -0.000004420 -0.000004859 2 6 -0.000002272 -0.000002806 0.000005013 3 6 0.000001429 -0.000004922 -0.000012135 4 6 -0.000001073 -0.000001912 0.000001300 5 6 0.000001113 -0.000002405 -0.000000396 6 6 0.000000057 -0.000000809 0.000002903 7 1 0.000000206 -0.000004267 -0.000000311 8 1 0.000001936 -0.000002652 0.000000673 9 1 0.000001254 -0.000000754 0.000002592 10 6 -0.001629624 0.000085637 -0.000073898 11 6 0.001628622 -0.000195450 0.000091309 12 6 0.001632942 0.000200371 0.000055872 13 6 -0.001627433 -0.000090822 -0.000074597 14 6 -0.000002598 0.000005242 0.000009950 15 6 -0.000000088 -0.000001846 -0.000000355 16 6 -0.000001877 0.000004345 -0.000002613 17 6 0.000000045 -0.000000064 -0.000000390 18 6 0.000000671 0.000004832 0.000004386 19 6 0.000000616 0.000004827 -0.000004520 20 1 0.000001239 0.000001995 0.000001955 21 1 0.000000785 0.000003283 0.000000907 22 1 -0.000000247 0.000004301 -0.000000309 23 1 -0.000001470 0.000002950 -0.000001283 24 1 -0.000001469 0.000002389 0.000001095 25 1 0.000001755 0.000001386 0.000001746 26 1 -0.000003344 -0.000000012 -0.000004415 27 1 -0.000000365 -0.000000947 0.000004058 28 1 0.000000595 -0.000000919 -0.000001189 29 1 -0.000001181 -0.000002627 -0.000000916 30 1 -0.000000569 -0.000003924 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632942 RMS 0.000345451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705987 RMS 0.000200812 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-05 DEPred=-1.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 9.9379D-01 1.1220D-01 Trust test= 1.00D+00 RLast= 3.74D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00170 0.01718 0.01783 0.01878 Eigenvalues --- 0.02002 0.02022 0.02057 0.02073 0.02107 Eigenvalues --- 0.02140 0.02147 0.02167 0.02173 0.02293 Eigenvalues --- 0.02306 0.02351 0.02430 0.02530 0.02561 Eigenvalues --- 0.02607 0.02644 0.02715 0.02737 0.02840 Eigenvalues --- 0.02890 0.11983 0.12215 0.12714 0.13397 Eigenvalues --- 0.13909 0.14594 0.14983 0.15546 0.15678 Eigenvalues --- 0.15815 0.15888 0.15950 0.15995 0.16009 Eigenvalues --- 0.16892 0.17560 0.20427 0.20948 0.21671 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23571 Eigenvalues --- 0.24424 0.26793 0.33136 0.33740 0.34620 Eigenvalues --- 0.34851 0.34987 0.35054 0.35059 0.35113 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35523 0.36312 0.38479 Eigenvalues --- 0.39497 0.41785 0.42066 0.42300 0.42741 Eigenvalues --- 0.44493 0.45413 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56732 0.579141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.62758447D-03 Quartic linear search produced a step of 0.00592. Iteration 1 RMS(Cart)= 0.00053586 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00001 0.00001 2.63252 R2 2.63717 0.00000 0.00000 0.00000 -0.00001 2.63717 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66155 0.00000 0.00000 -0.00001 -0.00001 2.66154 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66444 0.00000 0.00000 -0.00001 -0.00001 2.66443 R7 2.76295 0.00001 0.00000 0.00003 0.00003 2.76298 R8 2.62827 0.00000 0.00000 0.00000 0.00000 2.62828 R9 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55897 -0.00002 0.00000 -0.00005 -0.00005 2.55892 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.72610 0.00002 0.00000 0.00007 0.00007 2.72617 R16 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R17 2.55896 -0.00002 0.00000 -0.00005 -0.00005 2.55891 R18 2.05902 0.00000 0.00000 0.00000 0.00000 2.05901 R19 2.76296 0.00001 0.00000 0.00003 0.00003 2.76298 R20 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R21 2.66447 0.00000 0.00000 -0.00001 -0.00001 2.66446 R22 2.66156 0.00000 0.00000 -0.00001 -0.00001 2.66155 R23 2.62826 0.00000 0.00000 0.00000 0.00000 2.62825 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63717 0.00000 0.00000 -0.00001 -0.00001 2.63717 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 0.00000 0.00000 0.00001 0.00000 2.63251 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A2 2.08968 0.00000 0.00000 0.00001 0.00001 2.08969 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A5 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A7 2.05420 0.00000 0.00000 0.00001 0.00001 2.05421 A8 2.07409 0.00000 0.00000 -0.00001 -0.00001 2.07408 A9 2.15490 0.00000 0.00000 0.00000 0.00000 2.15490 A10 2.11119 0.00000 0.00000 -0.00001 -0.00001 2.11118 A11 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 A12 2.07990 0.00000 0.00000 0.00002 0.00002 2.07992 A13 2.10302 0.00000 0.00000 0.00000 0.00000 2.10301 A14 2.08648 0.00000 0.00000 0.00001 0.00001 2.08649 A15 2.09369 0.00000 0.00000 0.00000 0.00000 2.09368 A16 2.08367 0.00000 0.00000 0.00001 0.00001 2.08367 A17 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A18 2.09899 0.00000 0.00000 -0.00001 -0.00001 2.09899 A19 2.22942 0.00000 0.00000 -0.00001 -0.00001 2.22941 A20 2.00428 0.00000 0.00000 0.00000 0.00000 2.00428 A21 2.04948 0.00000 0.00000 0.00000 0.00000 2.04949 A22 2.15970 0.00000 0.00000 -0.00004 -0.00004 2.15967 A23 2.09488 0.00003 0.00000 0.00005 0.00005 2.09494 A24 2.02800 -0.00001 0.00000 -0.00001 -0.00002 2.02799 A25 2.15994 0.00000 0.00000 -0.00006 -0.00005 2.15989 A26 2.02788 -0.00001 0.00000 0.00000 0.00000 2.02787 A27 2.09477 0.00003 0.00000 0.00006 0.00006 2.09483 A28 2.22926 0.00000 0.00000 0.00002 0.00002 2.22928 A29 2.04963 0.00000 0.00000 -0.00001 -0.00001 2.04962 A30 2.00430 0.00000 0.00000 -0.00001 -0.00001 2.00429 A31 2.15485 0.00001 0.00000 0.00002 0.00002 2.15486 A32 2.07411 0.00000 0.00000 -0.00002 -0.00002 2.07409 A33 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A34 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A35 2.09213 0.00000 0.00000 0.00001 0.00001 2.09214 A36 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07989 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A40 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A41 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A42 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A43 2.09626 0.00000 0.00000 0.00000 0.00000 2.09625 A44 2.09721 0.00000 0.00000 0.00001 0.00001 2.09721 A45 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A46 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A47 2.07608 0.00000 0.00000 0.00000 0.00000 2.07609 A48 2.08909 0.00000 0.00000 -0.00001 -0.00001 2.08909 D1 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D2 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D3 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D4 -0.00047 0.00000 0.00000 0.00000 -0.00001 -0.00047 D5 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D6 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D7 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14122 D8 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D9 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00052 D10 3.14013 0.00000 0.00000 -0.00001 -0.00001 3.14012 D11 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D12 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00093 D13 0.00036 0.00000 0.00000 0.00004 0.00004 0.00040 D14 -3.14045 0.00000 0.00000 0.00007 0.00007 -3.14038 D15 -3.14020 0.00000 0.00000 0.00000 0.00001 -3.14019 D16 0.00218 0.00000 0.00000 0.00003 0.00004 0.00221 D17 -3.13490 0.00000 0.00002 0.00044 0.00046 -3.13445 D18 0.00835 0.00000 0.00003 0.00039 0.00042 0.00876 D19 0.00564 0.00000 0.00002 0.00047 0.00049 0.00613 D20 -3.13429 0.00000 0.00002 0.00043 0.00045 -3.13384 D21 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D22 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D23 3.14086 0.00000 0.00000 -0.00005 -0.00005 3.14081 D24 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00043 D25 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D26 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D27 3.14091 0.00000 0.00000 -0.00002 -0.00002 3.14089 D28 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D29 3.11743 0.00044 0.00002 0.00010 0.00012 3.11755 D30 0.01429 -0.00043 -0.00005 0.00012 0.00007 0.01435 D31 -0.02586 0.00044 0.00002 0.00015 0.00016 -0.02570 D32 -3.12900 -0.00043 -0.00006 0.00016 0.00011 -3.12890 D33 -3.01593 -0.00171 0.00000 0.00000 0.00000 -3.01593 D34 0.08850 -0.00087 0.00007 0.00002 0.00009 0.08859 D35 0.08856 -0.00087 0.00007 -0.00002 0.00006 0.08862 D36 -3.09020 -0.00003 0.00015 0.00000 0.00015 -3.09005 D37 3.11764 0.00044 0.00002 0.00009 0.00012 3.11776 D38 -0.02600 0.00044 0.00002 0.00012 0.00014 -0.02586 D39 0.01457 -0.00043 -0.00005 0.00008 0.00002 0.01460 D40 -3.12907 -0.00043 -0.00006 0.00010 0.00004 -3.12902 D41 0.00424 0.00000 0.00001 0.00030 0.00031 0.00456 D42 -3.13683 0.00000 0.00002 0.00029 0.00031 -3.13652 D43 -3.13534 0.00000 0.00002 0.00027 0.00029 -3.13505 D44 0.00677 0.00000 0.00002 0.00027 0.00029 0.00705 D45 -3.14122 0.00000 0.00000 0.00001 0.00002 -3.14120 D46 0.00102 0.00000 0.00000 0.00004 0.00005 0.00107 D47 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D48 -3.14108 0.00000 0.00000 0.00005 0.00005 -3.14103 D49 3.14106 0.00000 0.00000 -0.00002 -0.00003 3.14104 D50 -0.00058 0.00000 0.00000 0.00000 -0.00001 -0.00059 D51 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D52 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D53 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D54 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D55 3.14113 0.00000 0.00000 -0.00003 -0.00003 3.14110 D56 -0.00042 0.00000 0.00000 -0.00003 -0.00003 -0.00045 D57 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D58 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D59 3.14151 0.00000 0.00000 -0.00002 -0.00002 3.14149 D60 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D61 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D62 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D63 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D64 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D65 0.00018 0.00000 0.00000 0.00002 0.00002 0.00019 D66 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14137 D67 3.14147 0.00000 0.00000 0.00001 0.00001 3.14149 D68 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002220 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-6.770885D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509171 1.229554 -0.292943 2 6 0 1.408815 1.453313 1.078373 3 6 0 1.284858 0.385214 1.988025 4 6 0 1.264903 -0.923380 1.463466 5 6 0 1.364938 -1.147066 0.094397 6 6 0 1.487918 -0.073095 -0.793098 7 1 0 1.565852 -0.252153 -1.861935 8 1 0 1.346720 -2.165491 -0.285088 9 1 0 1.169489 -1.773110 2.133106 10 6 0 1.185307 0.683047 3.416007 11 6 0 1.069054 -0.195656 4.439732 12 6 0 1.005419 0.194395 5.827171 13 6 0 1.030410 -0.683900 6.857513 14 6 0 0.998824 -0.385478 8.288494 15 6 0 0.929569 0.923295 8.808429 16 6 0 0.902727 1.147494 10.180789 17 6 0 0.944330 0.073917 11.076273 18 6 0 1.013160 -1.228865 10.580774 19 6 0 1.039807 -1.453150 9.206141 20 1 0 1.093292 -2.471369 8.827215 21 1 0 1.045907 -2.072468 11.265321 22 1 0 0.923182 0.253404 12.147668 23 1 0 0.848952 2.166026 10.556602 24 1 0 0.895807 1.772767 8.132528 25 1 0 1.077984 -1.745474 6.611858 26 1 0 0.969881 1.265382 6.024443 27 1 0 1.054262 -1.266689 4.240043 28 1 0 1.207814 1.744626 3.665235 29 1 0 1.426415 2.471420 1.460935 30 1 0 1.603911 2.073492 -0.971276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393071 0.000000 3 C 2.442548 1.408427 0.000000 4 C 2.789223 2.411986 1.409957 0.000000 5 C 2.412294 2.780666 2.437236 1.390825 0.000000 6 C 1.395529 2.416315 2.825938 2.421736 1.398637 7 H 2.158797 3.402746 3.912465 3.405791 2.160665 8 H 3.398939 3.867638 3.417158 2.146387 1.086982 9 H 3.875189 3.402873 2.166269 1.086077 2.141604 10 C 3.762960 2.471396 1.462104 2.529695 3.796666 11 C 4.962171 3.759424 2.528804 3.070194 4.458100 12 C 6.227449 4.929370 3.854029 4.512058 5.898599 13 C 7.417516 6.173276 4.991960 5.404450 6.787206 14 C 8.746991 7.452187 6.353872 6.851360 8.237553 15 C 9.124950 7.763012 6.850815 7.580972 8.967179 16 C 10.491596 9.121603 8.237019 8.967241 10.354417 17 C 11.441749 10.103291 9.099952 9.669717 11.057546 18 C 11.159193 9.881612 8.747252 9.125897 10.492595 19 C 9.881791 8.639693 7.452572 7.764041 9.122679 20 H 9.851248 8.691792 7.414263 7.526654 8.836837 21 H 12.029606 10.785951 9.600287 9.871409 11.213727 22 H 12.492600 11.144726 10.166934 10.754244 12.142397 23 H 10.909881 9.521462 8.762524 9.612625 10.986380 24 H 8.465214 7.079995 6.311227 7.202904 8.564873 25 H 7.530803 6.400089 5.095337 5.216964 6.551162 26 H 6.340465 4.969064 4.143257 5.067566 6.414158 27 H 5.194818 4.185722 2.802417 2.805638 4.158991 28 H 4.002910 2.610962 2.160318 3.459668 4.597549 29 H 2.150620 1.087753 2.156413 3.398641 3.868417 30 H 1.086896 2.150289 3.421920 3.876098 3.400701 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157808 2.489042 0.000000 9 H 3.399135 4.293107 2.456224 0.000000 10 C 4.287177 5.373647 4.673149 2.771063 0.000000 11 C 5.250997 6.321471 5.126526 2.796242 1.354122 12 C 6.643216 7.722424 6.560888 4.188569 2.466749 13 C 7.688579 8.746535 7.301501 4.850334 3.706279 14 C 9.100116 10.167129 8.763320 6.312167 4.991758 15 C 9.669223 10.753753 9.612838 7.203339 5.403826 16 C 11.057056 12.141909 10.986700 8.565413 6.786593 17 C 11.882722 12.957231 11.586949 9.134684 7.688224 18 C 11.442297 12.493216 10.911255 8.466625 7.417474 19 C 10.103966 11.145466 9.522869 7.081455 6.173342 20 H 9.922594 10.927313 9.120957 6.730859 6.264182 21 H 12.231040 13.263059 11.554699 9.137955 8.320097 22 H 12.957197 14.033446 12.672958 10.220513 8.746154 23 H 11.586096 12.672079 11.685549 9.304559 7.300716 24 H 9.133707 10.219518 9.304271 6.974325 4.849419 25 H 7.602517 8.618189 6.914947 4.479772 4.015307 26 H 6.966976 8.053139 7.191876 4.941132 2.681317 27 H 5.190879 6.206862 4.622789 2.170005 2.120772 28 H 4.822790 5.887693 5.559979 3.837103 1.090676 29 H 3.399853 4.298692 4.955390 4.305097 2.660586 30 H 2.157090 2.490652 4.301858 4.962082 4.621344 11 12 13 14 15 11 C 0.000000 12 C 1.442629 0.000000 13 C 2.466889 1.354116 0.000000 14 C 3.854081 2.528716 1.462108 0.000000 15 C 4.511876 3.070008 2.529687 1.409971 0.000000 16 C 5.898429 4.457907 3.796639 2.437216 1.390812 17 C 6.643185 5.250840 4.287147 2.825903 2.421731 18 C 6.227604 4.962103 3.762972 2.442551 2.789263 19 C 4.929584 3.759391 2.471413 1.408431 2.412016 20 H 4.942618 4.014260 2.660588 2.156406 3.398663 21 H 7.078957 5.891840 4.621377 3.421936 3.876139 22 H 7.722385 6.321308 5.373619 3.912431 3.405777 23 H 6.560647 5.126337 4.673143 3.417155 2.146389 24 H 4.188251 2.796059 2.771099 2.166324 1.086087 25 H 2.668360 2.093822 1.090665 2.160316 3.459665 26 H 2.157725 1.089584 2.120700 2.802160 2.805213 27 H 1.089589 2.157806 2.681672 4.143617 5.067715 28 H 2.093752 2.667986 4.014953 5.094659 5.215788 29 H 4.014254 4.942277 6.263858 7.413519 7.525238 30 H 5.891868 7.078706 8.319979 9.599792 9.870173 16 17 18 19 20 16 C 0.000000 17 C 1.398639 0.000000 18 C 2.412315 1.395528 0.000000 19 C 2.780662 2.416288 1.393066 0.000000 20 H 3.868417 3.399843 2.150630 1.087757 0.000000 21 H 3.400716 2.157088 1.086896 2.150306 2.470977 22 H 2.160655 1.086531 2.158790 3.402722 4.298690 23 H 1.086984 2.157794 3.398946 3.867636 4.955393 24 H 2.141586 3.399130 3.875239 3.402929 4.305146 25 H 4.597527 4.822764 4.002922 2.610979 2.331301 26 H 4.158560 5.190494 5.194544 4.185511 4.672694 27 H 6.414337 6.967307 6.340978 4.969618 4.742882 28 H 6.549969 7.601591 7.530220 6.399659 6.665866 29 H 8.835321 9.921449 9.850602 8.691371 8.877174 30 H 11.212390 12.230159 12.029314 10.785881 10.813275 21 22 23 24 25 21 H 0.000000 22 H 2.490639 0.000000 23 H 4.301850 2.489001 0.000000 24 H 4.962132 4.293084 2.456213 0.000000 25 H 4.665048 5.887671 5.559973 3.837140 0.000000 26 H 6.214002 6.206461 4.622363 2.169550 3.069527 27 H 7.071342 8.053472 7.191982 4.941138 2.419774 28 H 8.506334 8.617217 6.913559 4.478263 4.569490 29 H 10.812848 10.926075 9.119095 6.729028 6.666004 30 H 12.931923 13.262081 11.552943 9.136251 8.506763 26 27 28 29 30 26 H 0.000000 27 H 3.098804 0.000000 28 H 2.419122 3.069528 0.000000 29 H 4.742211 4.672836 2.331299 0.000000 30 H 7.070723 6.214238 4.665006 2.470931 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5688810 0.1441917 0.1366120 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0034697824 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000006 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.117165353 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000297 -0.000003171 -0.000001466 2 6 -0.000001126 -0.000002209 0.000000027 3 6 0.000000707 -0.000001169 -0.000002601 4 6 0.000000432 -0.000002595 0.000000394 5 6 0.000000987 -0.000002839 0.000001157 6 6 0.000000079 -0.000002361 0.000000888 7 1 0.000000473 -0.000004058 0.000000025 8 1 0.000001729 -0.000002960 0.000000954 9 1 0.000001135 -0.000001390 0.000001401 10 6 -0.001625682 0.000092913 -0.000100691 11 6 0.001623596 -0.000194634 0.000129191 12 6 0.001629597 0.000199683 0.000019077 13 6 -0.001626860 -0.000098342 -0.000048562 14 6 -0.000000595 0.000001498 0.000002838 15 6 -0.000000530 0.000001322 -0.000001001 16 6 -0.000000789 0.000003038 -0.000000644 17 6 -0.000000202 0.000002670 -0.000000295 18 6 0.000000301 0.000003505 0.000001776 19 6 0.000001046 0.000002845 -0.000000824 20 1 0.000001166 0.000001982 0.000001677 21 1 0.000000822 0.000003415 0.000001026 22 1 -0.000000541 0.000004040 -0.000000126 23 1 -0.000001682 0.000002972 -0.000001368 24 1 -0.000001301 0.000001857 -0.000000797 25 1 0.000000948 0.000000634 0.000002104 26 1 -0.000001301 0.000000019 -0.000001573 27 1 0.000000690 -0.000000578 0.000001709 28 1 -0.000000756 -0.000000369 -0.000001893 29 1 -0.000001228 -0.000002222 -0.000001161 30 1 -0.000000816 -0.000003496 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629597 RMS 0.000344916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704621 RMS 0.000200621 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -6.80D-09 DEPred=-6.77D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.17D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.00170 0.01718 0.01783 0.01878 Eigenvalues --- 0.02002 0.02022 0.02057 0.02073 0.02107 Eigenvalues --- 0.02140 0.02147 0.02167 0.02173 0.02293 Eigenvalues --- 0.02306 0.02351 0.02430 0.02530 0.02561 Eigenvalues --- 0.02607 0.02644 0.02715 0.02737 0.02840 Eigenvalues --- 0.02890 0.11983 0.12216 0.12714 0.13397 Eigenvalues --- 0.13909 0.14594 0.14983 0.15546 0.15678 Eigenvalues --- 0.15815 0.15887 0.15950 0.15995 0.16009 Eigenvalues --- 0.16890 0.17559 0.20427 0.20948 0.21672 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23571 Eigenvalues --- 0.24424 0.26793 0.33135 0.33740 0.34620 Eigenvalues --- 0.34851 0.34987 0.35054 0.35060 0.35113 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35524 0.36311 0.38479 Eigenvalues --- 0.39497 0.41785 0.42066 0.42300 0.42741 Eigenvalues --- 0.44493 0.45413 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56732 0.579141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.87145413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00982 -0.00982 Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R2 2.63717 0.00000 0.00000 0.00000 0.00000 2.63717 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66154 0.00000 0.00000 0.00000 0.00000 2.66154 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66443 0.00000 0.00000 0.00000 0.00000 2.66443 R7 2.76298 0.00000 0.00000 0.00000 0.00000 2.76298 R8 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R9 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.55892 0.00000 0.00000 0.00000 0.00000 2.55892 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.72617 0.00000 0.00000 0.00000 0.00000 2.72617 R16 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R17 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R18 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R19 2.76298 0.00000 0.00000 0.00000 0.00000 2.76299 R20 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R21 2.66446 0.00000 0.00000 0.00000 0.00000 2.66446 R22 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R23 2.62825 0.00000 0.00000 0.00000 0.00000 2.62826 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63717 0.00000 0.00000 0.00000 0.00000 2.63716 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R30 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09629 0.00000 0.00000 0.00000 0.00000 2.09628 A2 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A7 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A8 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A9 2.15490 0.00000 0.00000 0.00000 0.00000 2.15490 A10 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A11 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A12 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 A13 2.10301 0.00000 0.00000 0.00000 0.00000 2.10301 A14 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A15 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A16 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A17 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A18 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A19 2.22941 0.00000 0.00000 0.00000 0.00000 2.22942 A20 2.00428 0.00000 0.00000 -0.00001 -0.00001 2.00428 A21 2.04949 0.00000 0.00000 0.00001 0.00001 2.04949 A22 2.15967 0.00001 0.00000 0.00002 0.00002 2.15969 A23 2.09494 0.00003 0.00000 0.00000 0.00000 2.09493 A24 2.02799 -0.00001 0.00000 -0.00002 -0.00002 2.02797 A25 2.15989 0.00001 0.00000 0.00001 0.00001 2.15990 A26 2.02787 -0.00001 0.00000 -0.00001 -0.00001 2.02786 A27 2.09483 0.00003 0.00000 0.00000 0.00000 2.09483 A28 2.22928 0.00000 0.00000 0.00000 0.00000 2.22928 A29 2.04962 0.00000 0.00000 0.00001 0.00001 2.04963 A30 2.00429 0.00000 0.00000 -0.00001 -0.00001 2.00428 A31 2.15486 0.00000 0.00000 0.00000 0.00000 2.15486 A32 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A33 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A34 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A35 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A36 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A40 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A41 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A42 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A43 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A44 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A45 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A46 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A47 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A48 2.08909 0.00000 0.00000 0.00000 0.00000 2.08908 D1 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D2 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D3 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14152 D4 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D5 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D8 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D9 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D10 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00093 D13 0.00040 0.00000 0.00000 0.00000 0.00001 0.00040 D14 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D15 -3.14019 0.00000 0.00000 -0.00001 0.00000 -3.14020 D16 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D17 -3.13445 0.00000 0.00000 0.00004 0.00005 -3.13440 D18 0.00876 0.00000 0.00000 0.00004 0.00004 0.00881 D19 0.00613 0.00000 0.00000 0.00005 0.00006 0.00619 D20 -3.13384 0.00000 0.00000 0.00005 0.00005 -3.13379 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D23 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14081 D24 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00043 D25 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D26 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D27 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D28 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D29 3.11755 0.00043 0.00000 0.00001 0.00001 3.11756 D30 0.01435 -0.00043 0.00000 0.00000 0.00001 0.01436 D31 -0.02570 0.00043 0.00000 0.00001 0.00001 -0.02569 D32 -3.12890 -0.00043 0.00000 0.00001 0.00001 -3.12889 D33 -3.01593 -0.00170 0.00000 0.00000 0.00000 -3.01593 D34 0.08859 -0.00087 0.00000 0.00002 0.00002 0.08860 D35 0.08862 -0.00087 0.00000 0.00000 0.00000 0.08862 D36 -3.09005 -0.00003 0.00000 0.00002 0.00002 -3.09003 D37 3.11776 0.00043 0.00000 0.00001 0.00001 3.11777 D38 -0.02586 0.00043 0.00000 0.00000 0.00000 -0.02586 D39 0.01460 -0.00043 0.00000 -0.00001 -0.00001 0.01459 D40 -3.12902 -0.00043 0.00000 -0.00002 -0.00002 -3.12904 D41 0.00456 0.00000 0.00000 -0.00005 -0.00005 0.00451 D42 -3.13652 0.00000 0.00000 -0.00005 -0.00004 -3.13657 D43 -3.13505 0.00000 0.00000 -0.00004 -0.00004 -3.13509 D44 0.00705 0.00000 0.00000 -0.00004 -0.00004 0.00702 D45 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D46 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D47 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D48 -3.14103 0.00000 0.00000 -0.00001 0.00000 -3.14104 D49 3.14104 0.00000 0.00000 0.00001 0.00001 3.14104 D50 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D51 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D52 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D53 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D54 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D55 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D56 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00044 D57 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D58 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D59 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D60 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D61 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D62 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D63 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D64 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D65 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00019 D66 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D67 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D68 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.533022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4621 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3541 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4426 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3541 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4621 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1083 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7302 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3529 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6948 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9523 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6975 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.836 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4665 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.962 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8674 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1706 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4938 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.547 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9592 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3856 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3512 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2632 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.736 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.837 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4269 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7398 -DE/DX = 0.0 ! ! A23 A(10,11,27) 120.0311 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.1952 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7524 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1885 -DE/DX = 0.0 ! ! A27 A(13,12,26) 120.0251 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.7281 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4346 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8372 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4646 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8368 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6986 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9601 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8707 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1692 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4942 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5481 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9577 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3873 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2621 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3506 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1065 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1614 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7321 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3532 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.951 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0121 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.981 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.996 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.027 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0133 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.996 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9787 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0041 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0297 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9156 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9989 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0535 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0228 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9305 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9198 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.1269 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -179.5906 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.5022 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.3514 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -179.5558 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0017 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9782 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.9553 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0246 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0201 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9971 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9597 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0231 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.6225 -DE/DX = 0.0004 ! ! D30 D(3,10,11,27) 0.8223 -DE/DX = -0.0004 ! ! D31 D(28,10,11,12) -1.4724 -DE/DX = 0.0004 ! ! D32 D(28,10,11,27) -179.2726 -DE/DX = -0.0004 ! ! D33 D(10,11,12,13) -172.8 -DE/DX = -0.0017 ! ! D34 D(10,11,12,26) 5.0756 -DE/DX = -0.0009 ! ! D35 D(27,11,12,13) 5.0776 -DE/DX = -0.0009 ! ! D36 D(27,11,12,26) -177.0468 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.6346 -DE/DX = 0.0004 ! ! D38 D(11,12,13,25) -1.4817 -DE/DX = 0.0004 ! ! D39 D(26,12,13,14) 0.8364 -DE/DX = -0.0004 ! ! D40 D(26,12,13,25) -179.2799 -DE/DX = -0.0004 ! ! D41 D(12,13,14,15) 0.261 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -179.7095 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -179.6253 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 0.4042 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.9776 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.0612 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.0068 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.9679 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.9682 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0337 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.0041 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9941 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0106 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.987 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.972 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.0255 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0035 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9986 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.9941 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0039 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0072 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9899 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9907 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.008 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0111 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.987 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9939 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01817857 RMS(Int)= 0.00369704 Iteration 2 RMS(Cart)= 0.00017932 RMS(Int)= 0.00369649 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00369649 Iteration 1 RMS(Cart)= 0.00925856 RMS(Int)= 0.00188039 Iteration 2 RMS(Cart)= 0.00471332 RMS(Int)= 0.00210214 Iteration 3 RMS(Cart)= 0.00239812 RMS(Int)= 0.00235507 Iteration 4 RMS(Cart)= 0.00121978 RMS(Int)= 0.00250902 Iteration 5 RMS(Cart)= 0.00062033 RMS(Int)= 0.00259255 Iteration 6 RMS(Cart)= 0.00031544 RMS(Int)= 0.00263623 Iteration 7 RMS(Cart)= 0.00016040 RMS(Int)= 0.00265874 Iteration 8 RMS(Cart)= 0.00008156 RMS(Int)= 0.00267026 Iteration 9 RMS(Cart)= 0.00004147 RMS(Int)= 0.00267614 Iteration 10 RMS(Cart)= 0.00002109 RMS(Int)= 0.00267913 Iteration 11 RMS(Cart)= 0.00001072 RMS(Int)= 0.00268065 Iteration 12 RMS(Cart)= 0.00000545 RMS(Int)= 0.00268143 Iteration 13 RMS(Cart)= 0.00000277 RMS(Int)= 0.00268182 Iteration 14 RMS(Cart)= 0.00000141 RMS(Int)= 0.00268202 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00268212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557913 1.227420 -0.285050 2 6 0 1.435772 1.451404 1.084475 3 6 0 1.275366 0.384678 1.990094 4 6 0 1.241623 -0.922761 1.463351 5 6 0 1.363401 -1.146669 0.096067 6 6 0 1.522521 -0.074079 -0.787409 7 1 0 1.617348 -0.253310 -1.854863 8 1 0 1.333914 -2.164178 -0.285178 9 1 0 1.118223 -1.771391 2.129855 10 6 0 1.154297 0.682649 3.416399 11 6 0 1.002915 -0.194976 4.436500 12 6 0 0.939252 0.193574 5.824358 13 6 0 0.999629 -0.683553 6.854279 14 6 0 0.989591 -0.384946 8.285551 15 6 0 0.906404 0.922665 8.806381 16 6 0 0.901349 1.147111 10.178970 17 6 0 0.979283 0.074951 11.073789 18 6 0 1.062399 -1.226663 10.577396 19 6 0 1.067221 -1.451200 9.202538 20 1 0 1.132027 -2.468508 8.822919 21 1 0 1.123332 -2.069163 11.261421 22 1 0 0.975060 0.254628 12.145364 23 1 0 0.836185 2.164724 10.555482 24 1 0 0.844510 1.771018 8.131017 25 1 0 1.061859 -1.744242 6.608038 26 1 0 0.903040 1.264233 6.023281 27 1 0 0.987704 -1.265685 4.235118 28 1 0 1.191263 1.743383 3.667535 29 1 0 1.464579 2.468602 1.468785 30 1 0 1.680696 2.070283 -0.960264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393086 0.000000 3 C 2.442606 1.408466 0.000000 4 C 2.789305 2.412032 1.409962 0.000000 5 C 2.412340 2.780679 2.437235 1.390839 0.000000 6 C 1.395535 2.416315 2.825963 2.421794 1.398677 7 H 2.158797 3.402753 3.912502 3.405859 2.160719 8 H 3.398987 3.867656 3.417157 2.146390 1.086987 9 H 3.875302 3.402949 2.166302 1.086107 2.141655 10 C 3.763032 2.471453 1.462119 2.529696 3.796675 11 C 4.962284 3.759521 2.528859 3.070222 4.458142 12 C 6.227074 4.929012 3.853710 4.511764 5.898261 13 C 7.411715 6.167568 4.987730 5.401656 6.783822 14 C 8.739446 7.444914 6.348761 6.848005 8.233323 15 C 9.119839 7.758069 6.847433 7.578790 8.964406 16 C 10.484905 9.115263 8.232793 8.964494 10.350838 17 C 11.431807 10.094027 9.093795 9.665649 11.052162 18 C 11.147232 9.870511 8.739767 9.120871 10.485955 19 C 9.870669 8.629245 7.445342 7.759167 9.116374 20 H 9.838514 8.679947 7.405992 7.520943 8.829425 21 H 12.015711 10.773218 9.591765 9.865617 11.205970 22 H 12.482036 11.134980 10.160542 10.750009 12.136722 23 H 10.904888 9.516738 8.759413 9.610608 10.983745 24 H 8.463724 7.078523 6.310191 7.202216 8.564028 25 H 7.522733 6.392316 5.089528 5.212960 6.546281 26 H 6.342339 4.970980 4.144737 5.068584 6.415314 27 H 5.193518 4.184482 2.801175 2.804418 4.157771 28 H 4.002946 2.610983 2.160315 3.459666 4.597545 29 H 2.150624 1.087758 2.156456 3.398688 3.868434 30 H 1.086926 2.150340 3.422012 3.876211 3.400778 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157852 2.489109 0.000000 9 H 3.399229 4.293213 2.456255 0.000000 10 C 4.287217 5.373699 4.673154 2.771067 0.000000 11 C 5.251079 6.321564 5.126554 2.796246 1.354159 12 C 6.642839 7.722044 6.560579 4.188374 2.466517 13 C 7.683767 8.741615 7.299031 4.849499 3.702627 14 C 9.093913 10.160679 8.760229 6.311209 4.987537 15 C 9.665088 10.749441 9.610818 7.202695 5.401015 16 C 11.051635 12.136184 10.984086 8.564633 6.783219 17 C 11.874567 12.948549 11.582987 9.133578 7.683459 18 C 11.432364 12.482645 10.906336 8.465269 7.411733 19 C 10.094692 11.135694 9.518204 7.080110 6.167681 20 H 9.911821 10.915936 9.115416 6.729284 6.257855 21 H 12.219411 13.250595 11.548910 9.136421 8.313711 22 H 12.948528 14.024154 12.668772 10.219377 8.741290 23 H 11.582076 12.667824 11.683623 9.303964 7.298236 24 H 9.132492 10.218267 9.303635 6.974061 4.848519 25 H 7.595676 8.611164 6.911352 4.478620 4.010599 26 H 6.968525 8.054708 7.192796 4.941669 2.682761 27 H 5.189579 6.205580 4.621713 2.169079 2.119920 28 H 4.822803 5.887717 5.559976 3.837113 1.090684 29 H 3.399853 4.298695 4.955413 4.305174 2.660659 30 H 2.157125 2.490663 4.301937 4.962225 4.621451 11 12 13 14 15 11 C 0.000000 12 C 1.442628 0.000000 13 C 2.466653 1.354154 0.000000 14 C 3.853759 2.528772 1.462123 0.000000 15 C 4.511574 3.070035 2.529690 1.409976 0.000000 16 C 5.898091 4.457949 3.796651 2.437216 1.390827 17 C 6.642818 5.250923 4.287191 2.825931 2.421790 18 C 6.227240 4.962217 3.763045 2.442609 2.789343 19 C 4.929235 3.759488 2.471471 1.408470 2.412061 20 H 4.942296 4.014375 2.660665 2.156451 3.398710 21 H 7.078603 5.891987 4.621484 3.422028 3.876250 22 H 7.722014 6.321402 5.373673 3.912471 3.405847 23 H 6.560330 5.126362 4.673147 3.417154 2.146392 24 H 4.188041 2.796065 2.771108 2.166359 1.086117 25 H 2.668198 2.093876 1.090673 2.160314 3.459663 26 H 2.158041 1.089584 2.119848 2.800919 2.803984 27 H 1.089589 2.158118 2.683100 4.145083 5.068721 28 H 2.093804 2.667828 4.010247 5.088863 5.211762 29 H 4.014363 4.941937 6.257460 7.405177 7.519428 30 H 5.892016 7.078339 8.313516 9.591187 9.864275 16 17 18 19 20 16 C 0.000000 17 C 1.398678 0.000000 18 C 2.412360 1.395534 0.000000 19 C 2.780675 2.416289 1.393081 0.000000 20 H 3.868435 3.399843 2.150631 1.087762 0.000000 21 H 3.400793 2.157124 1.086927 2.150355 2.471000 22 H 2.160710 1.086542 2.158790 3.402730 4.298692 23 H 1.086989 2.157839 3.398994 3.867654 4.955415 24 H 2.141635 3.399222 3.875349 3.403006 4.305227 25 H 4.597525 4.822781 4.002960 2.611002 2.331348 26 H 4.157339 5.189203 5.193256 4.184280 4.671591 27 H 6.415483 6.968845 6.342837 4.971519 4.745053 28 H 6.545103 7.594814 7.522230 6.391948 6.657441 29 H 8.827847 9.910660 9.837861 8.679497 8.863912 30 H 11.204560 12.218501 12.015396 10.773103 10.798719 21 22 23 24 25 21 H 0.000000 22 H 2.490652 0.000000 23 H 4.301931 2.489072 0.000000 24 H 4.962274 4.293188 2.456238 0.000000 25 H 4.665118 5.887698 5.559969 3.837155 0.000000 26 H 6.212742 6.205190 4.621277 2.168596 3.068890 27 H 7.073394 8.055030 7.192891 4.941670 2.421831 28 H 8.497483 8.610268 6.909951 4.477016 4.563642 29 H 10.798309 10.914699 9.113467 6.727291 6.657489 30 H 12.915698 13.249605 11.547058 9.134559 8.497809 26 27 28 29 30 26 H 0.000000 27 H 3.099223 0.000000 28 H 2.421198 3.068889 0.000000 29 H 4.744393 4.671714 2.331340 0.000000 30 H 7.072792 6.212964 4.665076 2.470961 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5553709 0.1443482 0.1368173 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1071481636 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003465 -0.000474 -0.000158 Rot= 1.000000 0.000025 0.000000 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116880153 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009369 -0.000004411 0.000000334 2 6 0.000010272 -0.000022325 0.000026060 3 6 -0.000020134 -0.000006335 -0.000043428 4 6 0.000016663 0.000001563 -0.000002030 5 6 0.000006968 0.000014830 -0.000014864 6 6 -0.000002921 -0.000016146 0.000014194 7 1 -0.000002100 -0.000006986 0.000008280 8 1 0.000000970 0.000002148 -0.000001080 9 1 -0.000017750 0.000016722 -0.000021133 10 6 -0.002415302 0.000220162 -0.000104414 11 6 0.003190757 -0.000377321 -0.000045925 12 6 0.003171729 0.000387929 0.000337271 13 6 -0.002414080 -0.000230642 -0.000116473 14 6 -0.000021838 0.000006209 0.000041164 15 6 0.000009925 -0.000006073 0.000003677 16 6 0.000004486 -0.000013039 0.000009869 17 6 -0.000000860 0.000016791 -0.000016532 18 6 0.000015603 0.000008984 0.000001006 19 6 0.000011960 0.000021573 -0.000020555 20 1 -0.000003631 0.000007230 -0.000001716 21 1 -0.000003680 0.000019358 -0.000013949 22 1 -0.000002654 0.000006594 -0.000008387 23 1 -0.000003275 -0.000002259 0.000000939 24 1 -0.000022426 -0.000015122 0.000020329 25 1 -0.000167273 -0.000012794 0.000012258 26 1 -0.000586032 0.000015574 -0.000096652 27 1 -0.000584800 -0.000017569 0.000043154 28 1 -0.000167901 0.000013168 -0.000025228 29 1 -0.000006622 -0.000008295 -0.000000029 30 1 -0.000005425 -0.000019522 0.000013857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190757 RMS 0.000607407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002756836 RMS 0.000330517 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.00170 0.01719 0.01784 0.01878 Eigenvalues --- 0.02003 0.02024 0.02057 0.02073 0.02107 Eigenvalues --- 0.02140 0.02147 0.02167 0.02172 0.02293 Eigenvalues --- 0.02306 0.02351 0.02429 0.02530 0.02561 Eigenvalues --- 0.02607 0.02644 0.02717 0.02737 0.02840 Eigenvalues --- 0.02890 0.11969 0.12207 0.12716 0.13397 Eigenvalues --- 0.13902 0.14594 0.14980 0.15544 0.15678 Eigenvalues --- 0.15815 0.15886 0.15949 0.15995 0.16009 Eigenvalues --- 0.16884 0.17554 0.20427 0.20948 0.21671 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23571 Eigenvalues --- 0.24423 0.26793 0.33136 0.33740 0.34620 Eigenvalues --- 0.34851 0.34987 0.35054 0.35060 0.35113 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35524 0.36311 0.38480 Eigenvalues --- 0.39497 0.41785 0.42066 0.42301 0.42741 Eigenvalues --- 0.44493 0.45413 0.45822 0.46937 0.47464 Eigenvalues --- 0.48589 0.56732 0.579141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.66226210D-05 EMin= 1.62777915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00926502 RMS(Int)= 0.00002630 Iteration 2 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00001 0.00000 -0.00001 -0.00001 2.63254 R2 2.63718 -0.00001 0.00000 -0.00002 -0.00002 2.63716 R3 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R4 2.66162 -0.00005 0.00000 -0.00011 -0.00011 2.66150 R5 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05555 R6 2.66444 -0.00001 0.00000 -0.00006 -0.00006 2.66438 R7 2.76300 0.00002 0.00000 0.00013 0.00013 2.76314 R8 2.62830 -0.00001 0.00000 0.00000 0.00000 2.62830 R9 2.05245 -0.00003 0.00000 -0.00007 -0.00007 2.05238 R10 2.64312 -0.00004 0.00000 -0.00008 -0.00008 2.64304 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R13 2.55899 -0.00004 0.00000 -0.00024 -0.00024 2.55875 R14 2.06109 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.72617 0.00020 0.00000 0.00079 0.00079 2.72697 R16 2.05903 0.00002 0.00000 0.00006 0.00006 2.05908 R17 2.55898 -0.00004 0.00000 -0.00024 -0.00024 2.55874 R18 2.05901 0.00002 0.00000 0.00005 0.00005 2.05907 R19 2.76301 0.00002 0.00000 0.00013 0.00013 2.76314 R20 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06107 R21 2.66447 -0.00001 0.00000 -0.00005 -0.00005 2.66442 R22 2.66162 -0.00005 0.00000 -0.00011 -0.00011 2.66151 R23 2.62828 -0.00001 0.00000 -0.00001 -0.00001 2.62827 R24 2.05246 -0.00002 0.00000 -0.00006 -0.00006 2.05240 R25 2.64312 -0.00004 0.00000 -0.00009 -0.00009 2.64303 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63718 -0.00001 0.00000 -0.00002 -0.00002 2.63715 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R29 2.63254 -0.00001 0.00000 -0.00002 -0.00002 2.63252 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 A1 2.09626 0.00001 0.00000 0.00003 0.00003 2.09629 A2 2.08971 0.00000 0.00000 -0.00003 -0.00003 2.08968 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11802 0.00000 0.00000 -0.00002 -0.00002 2.11800 A5 2.08905 0.00000 0.00000 0.00002 0.00002 2.08906 A6 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A7 2.05422 -0.00001 0.00000 0.00000 0.00000 2.05422 A8 2.07409 -0.00003 0.00000 -0.00009 -0.00009 2.07400 A9 2.15487 0.00004 0.00000 0.00009 0.00009 2.15496 A10 2.11116 0.00001 0.00000 0.00003 0.00003 2.11119 A11 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A12 2.07994 -0.00001 0.00000 -0.00003 -0.00003 2.07991 A13 2.10303 0.00000 0.00000 -0.00002 -0.00002 2.10301 A14 2.08647 0.00001 0.00000 0.00001 0.00001 2.08648 A15 2.09369 0.00000 0.00000 0.00001 0.00001 2.09370 A16 2.08368 0.00000 0.00000 -0.00002 -0.00002 2.08366 A17 2.10050 0.00001 0.00000 0.00003 0.00003 2.10053 A18 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A19 2.22943 0.00000 0.00000 -0.00006 -0.00006 2.22937 A20 2.00425 -0.00001 0.00000 -0.00002 -0.00002 2.00423 A21 2.04951 0.00001 0.00000 0.00008 0.00008 2.04959 A22 2.15927 0.00007 0.00000 0.00034 0.00032 2.15958 A23 2.09347 0.00016 0.00000 0.00093 0.00091 2.09438 A24 2.02847 -0.00014 0.00000 -0.00054 -0.00057 2.02790 A25 2.15948 0.00009 0.00000 0.00037 0.00035 2.15983 A26 2.02836 -0.00015 0.00000 -0.00056 -0.00058 2.02777 A27 2.09336 0.00015 0.00000 0.00092 0.00090 2.09426 A28 2.22929 -0.00002 0.00000 -0.00009 -0.00009 2.22920 A29 2.04964 0.00002 0.00000 0.00011 0.00011 2.04976 A30 2.00425 0.00000 0.00000 -0.00003 -0.00003 2.00423 A31 2.15484 0.00003 0.00000 0.00010 0.00010 2.15494 A32 2.07411 -0.00002 0.00000 -0.00011 -0.00011 2.07400 A33 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 A34 2.11113 0.00001 0.00000 0.00001 0.00001 2.11114 A35 2.09215 0.00000 0.00000 0.00003 0.00003 2.09218 A36 2.07991 -0.00001 0.00000 -0.00004 -0.00004 2.07987 A37 2.10304 -0.00001 0.00000 -0.00002 -0.00002 2.10302 A38 2.08648 0.00001 0.00000 0.00003 0.00003 2.08651 A39 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09365 A40 2.08371 0.00000 0.00000 0.00000 0.00000 2.08370 A41 2.09899 0.00000 0.00000 -0.00002 -0.00002 2.09896 A42 2.10049 0.00001 0.00000 0.00003 0.00003 2.10052 A43 2.09623 0.00001 0.00000 0.00001 0.00001 2.09624 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08974 -0.00001 0.00000 -0.00001 -0.00001 2.08972 A46 2.11803 0.00000 0.00000 -0.00001 -0.00001 2.11802 A47 2.07610 0.00000 0.00000 -0.00002 -0.00002 2.07607 A48 2.08906 0.00001 0.00000 0.00004 0.00004 2.08910 D1 0.00022 0.00000 0.00000 0.00016 0.00016 0.00038 D2 3.14126 0.00000 0.00000 0.00003 0.00003 3.14129 D3 -3.14152 0.00000 0.00000 0.00005 0.00005 -3.14147 D4 -0.00047 0.00000 0.00000 -0.00009 -0.00009 -0.00056 D5 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D6 3.14152 0.00000 0.00000 -0.00014 -0.00014 3.14138 D7 -3.14122 0.00000 0.00000 0.00014 0.00014 -3.14109 D8 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D9 -0.00053 0.00000 0.00000 -0.00024 -0.00024 -0.00076 D10 3.14012 -0.00001 0.00000 -0.00040 -0.00040 3.13973 D11 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14151 D12 -0.00093 -0.00001 0.00000 -0.00026 -0.00026 -0.00119 D13 0.00040 0.00000 0.00000 0.00013 0.00013 0.00053 D14 -3.14037 0.00001 0.00000 0.00081 0.00081 -3.13957 D15 -3.14020 0.00001 0.00000 0.00030 0.00030 -3.13990 D16 0.00221 0.00002 0.00000 0.00097 0.00097 0.00319 D17 -3.13440 -0.00001 0.00000 0.00517 0.00517 -3.12923 D18 0.00881 0.00006 0.00000 0.00601 0.00601 0.01481 D19 0.00619 -0.00001 0.00000 0.00500 0.00500 0.01119 D20 -3.13379 0.00005 0.00000 0.00584 0.00584 -3.12795 D21 0.00003 0.00000 0.00000 0.00005 0.00005 0.00007 D22 -3.14121 0.00000 0.00000 0.00023 0.00023 -3.14098 D23 3.14081 -0.00001 0.00000 -0.00062 -0.00062 3.14018 D24 -0.00043 -0.00001 0.00000 -0.00044 -0.00044 -0.00087 D25 -0.00035 0.00000 0.00000 -0.00012 -0.00012 -0.00047 D26 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D27 3.14089 0.00000 0.00000 -0.00031 -0.00031 3.14058 D28 -0.00040 0.00000 0.00000 -0.00015 -0.00015 -0.00055 D29 3.10160 0.00079 0.00000 0.00455 0.00455 3.10616 D30 0.03031 -0.00085 0.00000 -0.00835 -0.00835 0.02196 D31 -0.04164 0.00072 0.00000 0.00370 0.00370 -0.03794 D32 -3.11293 -0.00091 0.00000 -0.00920 -0.00921 -3.12214 D33 -2.95310 -0.00276 0.00000 0.00000 0.00000 -2.95310 D34 0.12057 -0.00117 0.00000 0.01259 0.01259 0.13316 D35 0.12059 -0.00117 0.00000 0.01251 0.01251 0.13311 D36 -3.08892 0.00042 0.00000 0.02510 0.02510 -3.06382 D37 3.10182 0.00078 0.00000 0.00424 0.00425 3.10606 D38 -0.04181 0.00071 0.00000 0.00339 0.00340 -0.03842 D39 0.03055 -0.00085 0.00000 -0.00873 -0.00874 0.02181 D40 -3.11309 -0.00092 0.00000 -0.00958 -0.00959 -3.12267 D41 0.00451 -0.00001 0.00000 0.00352 0.00352 0.00803 D42 -3.13657 -0.00001 0.00000 0.00385 0.00385 -3.13272 D43 -3.13509 0.00005 0.00000 0.00435 0.00435 -3.13074 D44 0.00702 0.00006 0.00000 0.00468 0.00468 0.01170 D45 -3.14120 0.00001 0.00000 0.00049 0.00049 -3.14072 D46 0.00107 0.00002 0.00000 0.00092 0.00092 0.00199 D47 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00004 D48 -3.14104 0.00001 0.00000 0.00060 0.00060 -3.14044 D49 3.14104 -0.00001 0.00000 -0.00055 -0.00055 3.14049 D50 -0.00059 -0.00001 0.00000 -0.00042 -0.00042 -0.00101 D51 -0.00006 0.00000 0.00000 -0.00024 -0.00024 -0.00030 D52 3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14138 D53 0.00018 0.00000 0.00000 0.00001 0.00001 0.00020 D54 -3.14136 0.00000 0.00000 0.00014 0.00014 -3.14122 D55 3.14110 -0.00001 0.00000 -0.00042 -0.00042 3.14068 D56 -0.00044 0.00000 0.00000 -0.00029 -0.00029 -0.00073 D57 -0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00018 D58 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D59 3.14149 0.00000 0.00000 -0.00025 -0.00025 3.14124 D60 -0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00019 D61 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D62 -3.14141 0.00000 0.00000 0.00018 0.00018 -3.14123 D63 3.14143 0.00000 0.00000 -0.00009 -0.00009 3.14134 D64 0.00014 0.00000 0.00000 0.00006 0.00006 0.00020 D65 0.00019 0.00000 0.00000 0.00014 0.00014 0.00033 D66 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D67 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D68 -0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00020 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.039364 0.001800 NO RMS Displacement 0.009268 0.001200 NO Predicted change in Energy=-1.334158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563507 1.226789 -0.285182 2 6 0 1.445134 1.450658 1.084687 3 6 0 1.278067 0.384519 1.989701 4 6 0 1.233376 -0.922173 1.462004 5 6 0 1.351265 -1.145972 0.094361 6 6 0 1.517346 -0.073988 -0.788501 7 1 0 1.609071 -0.253119 -1.856231 8 1 0 1.313084 -2.162903 -0.287636 9 1 0 1.103832 -1.770276 2.127955 10 6 0 1.161919 0.682405 3.416504 11 6 0 1.011068 -0.195091 4.436629 12 6 0 0.946967 0.193293 5.824950 13 6 0 1.007808 -0.683525 6.854939 14 6 0 0.992457 -0.384843 8.286216 15 6 0 0.898504 0.922098 8.806829 16 6 0 0.889400 1.146562 10.179389 17 6 0 0.973910 0.075085 11.074358 18 6 0 1.067579 -1.225876 10.578163 19 6 0 1.076363 -1.450428 9.203338 20 1 0 1.149392 -2.467220 8.823848 21 1 0 1.133541 -2.067860 11.262306 22 1 0 0.966483 0.254780 12.145903 23 1 0 0.815770 2.163646 10.555757 24 1 0 0.830952 1.769899 8.131366 25 1 0 1.074094 -1.744035 6.608998 26 1 0 0.897711 1.263626 6.022980 27 1 0 0.984385 -1.265562 4.235000 28 1 0 1.201715 1.743012 3.667748 29 1 0 1.482317 2.467298 1.469731 30 1 0 1.691660 2.069200 -0.959912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393079 0.000000 3 C 2.442536 1.408407 0.000000 4 C 2.789208 2.411956 1.409931 0.000000 5 C 2.412280 2.780655 2.437226 1.390838 0.000000 6 C 1.395523 2.416318 2.825931 2.421740 1.398634 7 H 2.158796 3.402753 3.912459 3.405798 2.160662 8 H 3.398932 3.867626 3.417140 2.146393 1.086982 9 H 3.875168 3.402838 2.166245 1.086072 2.141607 10 C 3.762991 2.471395 1.462188 2.529792 3.796768 11 C 4.962099 3.759310 2.528773 3.070254 4.458160 12 C 6.227515 4.929425 3.854262 4.512382 5.898875 13 C 7.412113 6.167803 4.988416 5.402923 6.785073 14 C 8.740270 7.445536 6.349772 6.849572 8.234959 15 C 9.121388 7.759488 6.848817 7.580233 8.965991 16 C 10.486568 9.116739 8.234244 8.966091 10.352624 17 C 11.432987 10.094938 9.095013 9.667430 11.054126 18 C 11.147814 9.870788 8.740673 9.122723 10.487943 19 C 9.871009 8.629298 7.446092 7.760926 9.118208 20 H 9.838273 8.679391 7.406385 7.522697 8.831216 21 H 12.015992 10.773161 9.592511 9.867548 11.208045 22 H 12.483313 11.135965 10.161809 10.751844 12.138773 23 H 10.907005 9.518699 8.761070 9.612129 10.985496 24 H 8.465806 7.080595 6.311834 7.203443 8.565423 25 H 7.522967 6.392319 5.090212 5.214631 6.547900 26 H 6.343307 4.972061 4.145460 5.068815 6.415636 27 H 5.194154 4.185046 2.801854 2.805248 4.158580 28 H 4.002878 2.610925 2.160365 3.459700 4.597574 29 H 2.150621 1.087750 2.156398 3.398609 3.868402 30 H 1.086895 2.150292 3.421903 3.876082 3.400690 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157813 2.489051 0.000000 9 H 3.399132 4.293106 2.456220 0.000000 10 C 4.287251 5.373721 4.673252 2.771169 0.000000 11 C 5.250996 6.321475 5.126614 2.796388 1.354035 12 C 6.643380 7.722577 6.561204 4.189031 2.466991 13 C 7.684616 8.742496 7.300556 4.851250 3.703018 14 C 9.095198 10.162027 8.762148 6.313162 4.988169 15 C 9.666721 10.751134 9.612408 7.204054 5.402077 16 C 11.053446 12.138088 10.985931 8.566185 6.784270 17 C 11.876235 12.950338 11.585272 9.135665 7.684199 18 C 11.433730 12.484134 10.908890 8.467804 7.412138 19 C 10.095836 11.136938 9.520622 7.082663 6.167961 20 H 9.912628 10.916850 9.118033 6.732220 6.257768 21 H 12.220670 13.251997 11.551728 9.139246 8.313927 22 H 12.950302 14.026069 12.671156 10.221497 8.742051 23 H 11.584101 12.669946 11.685269 9.305191 7.299509 24 H 9.134281 10.220086 9.304783 6.974830 4.849959 25 H 7.596612 8.612150 6.913474 4.481219 4.010903 26 H 6.969177 8.055340 7.192879 4.941484 2.683531 27 H 5.190323 6.206316 4.622499 2.169941 2.120384 28 H 4.822787 5.887684 5.560004 3.837153 1.090686 29 H 3.399849 4.298693 4.955375 4.305060 2.660531 30 H 2.157087 2.490658 4.301857 4.962060 4.621346 11 12 13 14 15 11 C 0.000000 12 C 1.443048 0.000000 13 C 2.467144 1.354026 0.000000 14 C 3.854306 2.528664 1.462191 0.000000 15 C 4.512143 3.070034 2.529792 1.409950 0.000000 16 C 5.898655 4.457934 3.796737 2.437196 1.390823 17 C 6.643330 5.250808 4.287206 2.825883 2.421736 18 C 6.227693 4.962018 3.762993 2.442540 2.789266 19 C 4.929671 3.759264 2.471401 1.408412 2.411998 20 H 4.942610 4.014061 2.660492 2.156379 3.398633 21 H 7.078993 5.891728 4.621372 3.421924 3.876140 22 H 7.722518 6.321282 5.373679 3.912413 3.405782 23 H 6.560908 5.126406 4.673256 3.417138 2.146401 24 H 4.188641 2.796194 2.771252 2.166328 1.086085 25 H 2.668780 2.093831 1.090670 2.160353 3.459705 26 H 2.158058 1.089612 2.120300 2.801547 2.804720 27 H 1.089621 2.158147 2.683914 4.145852 5.069009 28 H 2.093745 2.668342 4.010469 5.089381 5.213059 29 H 4.014084 4.942229 6.257260 7.405345 7.520737 30 H 5.891763 7.078697 8.313666 9.591772 9.865808 16 17 18 19 20 16 C 0.000000 17 C 1.398633 0.000000 18 C 2.412307 1.395522 0.000000 19 C 2.780645 2.416278 1.393070 0.000000 20 H 3.868398 3.399838 2.150639 1.087755 0.000000 21 H 3.400709 2.157086 1.086895 2.150312 2.470995 22 H 2.160646 1.086533 2.158789 3.402718 4.298696 23 H 1.086984 2.157786 3.398936 3.867619 4.955374 24 H 2.141580 3.399123 3.875239 3.402919 4.305126 25 H 4.597538 4.822724 4.002849 2.610902 2.331142 26 H 4.158066 5.189880 5.193858 4.184816 4.671982 27 H 6.415850 6.969524 6.343833 4.972628 4.746445 28 H 6.546355 7.595508 7.522374 6.391911 6.656888 29 H 8.829159 9.911106 9.837432 8.678828 8.862468 30 H 11.206200 12.219465 12.015580 10.773023 10.797922 21 22 23 24 25 21 H 0.000000 22 H 2.490644 0.000000 23 H 4.301841 2.488985 0.000000 24 H 4.962131 4.293071 2.456204 0.000000 25 H 4.664941 5.887627 5.560001 3.837246 0.000000 26 H 6.213289 6.205859 4.621993 2.169346 3.069292 27 H 7.074530 8.055690 7.193043 4.941583 2.423397 28 H 8.497335 8.610997 6.911625 4.479070 4.563632 29 H 10.797399 10.915217 9.115501 6.729638 6.656879 30 H 12.915471 13.250675 11.549318 9.136834 8.497679 26 27 28 29 30 26 H 0.000000 27 H 3.098576 0.000000 28 H 2.422673 3.069287 0.000000 29 H 4.745805 4.672140 2.331224 0.000000 30 H 7.073902 6.213532 4.664942 2.470925 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5572821 0.1443046 0.1367873 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0780219584 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001319 -0.000004 0.000067 Rot= 1.000000 0.000003 -0.000002 0.000016 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116893597 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000365 -0.000003457 -0.000004351 2 6 -0.000002151 -0.000002940 0.000004778 3 6 0.000001259 -0.000004303 -0.000010682 4 6 -0.000001173 -0.000001544 0.000001476 5 6 0.000001578 -0.000001432 -0.000000440 6 6 -0.000000340 -0.000000618 0.000002226 7 1 0.000000419 -0.000003824 -0.000000175 8 1 0.000002695 -0.000002276 0.000000288 9 1 0.000001442 -0.000001169 0.000002243 10 6 -0.002421924 0.000208499 -0.000144693 11 6 0.002421044 -0.000444950 0.000192016 12 6 0.002431637 0.000455223 0.000027175 13 6 -0.002422755 -0.000218644 -0.000076349 14 6 -0.000002852 0.000004277 0.000009236 15 6 -0.000000703 -0.000000810 0.000000176 16 6 -0.000002601 0.000003343 -0.000002726 17 6 0.000000300 -0.000000583 -0.000000353 18 6 0.000001092 0.000004326 0.000004391 19 6 0.000000902 0.000004365 -0.000004610 20 1 0.000001947 0.000001723 0.000001770 21 1 0.000001562 0.000002862 0.000000699 22 1 -0.000000641 0.000003579 -0.000000374 23 1 -0.000002079 0.000002468 -0.000001193 24 1 -0.000002181 0.000001807 0.000001074 25 1 0.000002874 0.000001534 0.000001520 26 1 -0.000004725 -0.000000220 -0.000006216 27 1 -0.000001580 -0.000000751 0.000005821 28 1 -0.000000059 -0.000001395 -0.000000852 29 1 -0.000002161 -0.000001991 -0.000000600 30 1 -0.000001188 -0.000003097 -0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431637 RMS 0.000517164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544477 RMS 0.000299444 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-05 DEPred=-1.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 9.9379D-01 1.1736D-01 Trust test= 1.01D+00 RLast= 3.91D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00170 0.01707 0.01781 0.01878 Eigenvalues --- 0.02002 0.02023 0.02057 0.02073 0.02107 Eigenvalues --- 0.02140 0.02147 0.02167 0.02172 0.02294 Eigenvalues --- 0.02308 0.02350 0.02429 0.02529 0.02564 Eigenvalues --- 0.02607 0.02651 0.02716 0.02737 0.02840 Eigenvalues --- 0.02890 0.11976 0.12211 0.12715 0.13397 Eigenvalues --- 0.13906 0.14594 0.14981 0.15543 0.15678 Eigenvalues --- 0.15815 0.15888 0.15949 0.15995 0.16009 Eigenvalues --- 0.16899 0.17557 0.20427 0.20947 0.21672 Eigenvalues --- 0.21812 0.21965 0.22390 0.22534 0.23570 Eigenvalues --- 0.24423 0.26793 0.33124 0.33737 0.34619 Eigenvalues --- 0.34851 0.34987 0.35054 0.35059 0.35113 Eigenvalues --- 0.35150 0.35177 0.35181 0.35214 0.35218 Eigenvalues --- 0.35243 0.35420 0.35524 0.36298 0.38479 Eigenvalues --- 0.39496 0.41786 0.42066 0.42300 0.42742 Eigenvalues --- 0.44491 0.45413 0.45822 0.46937 0.47465 Eigenvalues --- 0.48589 0.56732 0.579151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.82763732D-08 EMin= 1.62236778D-03 Quartic linear search produced a step of 0.01065. Iteration 1 RMS(Cart)= 0.00110193 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00000 0.00000 0.00001 0.00001 2.63255 R2 2.63716 0.00000 0.00000 0.00000 0.00000 2.63715 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66150 0.00000 0.00000 -0.00001 -0.00001 2.66149 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66438 0.00000 0.00000 -0.00001 -0.00001 2.66438 R7 2.76314 0.00001 0.00000 0.00003 0.00003 2.76316 R8 2.62830 0.00000 0.00000 0.00000 0.00000 2.62831 R9 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R10 2.64304 0.00000 0.00000 0.00000 0.00000 2.64303 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55875 -0.00002 0.00000 -0.00005 -0.00005 2.55871 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.72697 0.00002 0.00001 0.00008 0.00008 2.72705 R16 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R17 2.55874 -0.00002 0.00000 -0.00004 -0.00005 2.55869 R18 2.05907 0.00000 0.00000 0.00000 0.00000 2.05906 R19 2.76314 0.00001 0.00000 0.00002 0.00002 2.76316 R20 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R21 2.66442 0.00000 0.00000 0.00000 0.00000 2.66442 R22 2.66151 0.00000 0.00000 -0.00001 -0.00001 2.66151 R23 2.62827 0.00000 0.00000 0.00000 0.00000 2.62827 R24 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R25 2.64303 0.00000 0.00000 0.00000 0.00000 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63715 0.00000 0.00000 -0.00001 -0.00001 2.63715 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09629 0.00000 0.00000 0.00000 0.00000 2.09628 A2 2.08968 0.00000 0.00000 0.00001 0.00000 2.08968 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11800 0.00000 0.00000 0.00000 0.00000 2.11800 A5 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A7 2.05422 0.00000 0.00000 0.00001 0.00001 2.05423 A8 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 A9 2.15496 0.00000 0.00000 -0.00001 -0.00001 2.15496 A10 2.11119 0.00000 0.00000 -0.00001 0.00000 2.11118 A11 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 A12 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 A13 2.10301 0.00000 0.00000 0.00000 0.00000 2.10301 A14 2.08648 0.00000 0.00000 0.00000 0.00000 2.08649 A15 2.09370 0.00000 0.00000 0.00000 0.00000 2.09369 A16 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A17 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A18 2.09899 0.00000 0.00000 -0.00001 -0.00001 2.09898 A19 2.22937 0.00000 0.00000 -0.00002 -0.00002 2.22935 A20 2.00423 0.00000 0.00000 0.00001 0.00001 2.00424 A21 2.04959 0.00000 0.00000 0.00001 0.00001 2.04959 A22 2.15958 0.00001 0.00000 -0.00005 -0.00005 2.15954 A23 2.09438 0.00007 0.00001 0.00007 0.00008 2.09446 A24 2.02790 -0.00002 -0.00001 -0.00002 -0.00003 2.02787 A25 2.15983 0.00001 0.00000 -0.00007 -0.00007 2.15976 A26 2.02777 -0.00002 -0.00001 0.00000 -0.00001 2.02776 A27 2.09426 0.00007 0.00001 0.00008 0.00009 2.09435 A28 2.22920 0.00000 0.00000 0.00002 0.00002 2.22922 A29 2.04976 0.00000 0.00000 -0.00001 -0.00001 2.04975 A30 2.00423 0.00000 0.00000 -0.00001 -0.00001 2.00422 A31 2.15494 0.00001 0.00000 0.00001 0.00002 2.15495 A32 2.07400 0.00000 0.00000 -0.00002 -0.00002 2.07398 A33 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A34 2.11114 0.00000 0.00000 0.00000 0.00000 2.11113 A35 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 A36 2.07987 0.00000 0.00000 -0.00001 -0.00001 2.07986 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A40 2.08370 0.00000 0.00000 0.00000 0.00000 2.08371 A41 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A42 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A43 2.09624 0.00000 0.00000 -0.00001 -0.00001 2.09624 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.08972 0.00000 0.00000 0.00000 0.00000 2.08973 A46 2.11802 0.00000 0.00000 0.00000 0.00000 2.11802 A47 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A48 2.08910 0.00000 0.00000 -0.00001 0.00000 2.08909 D1 0.00038 0.00000 0.00000 0.00004 0.00004 0.00042 D2 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D3 -3.14147 0.00000 0.00000 0.00002 0.00002 -3.14145 D4 -0.00056 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D5 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D6 3.14138 0.00000 0.00000 -0.00002 -0.00003 3.14136 D7 -3.14109 0.00000 0.00000 0.00002 0.00002 -3.14107 D8 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 -0.00076 0.00000 0.00000 -0.00007 -0.00007 -0.00084 D10 3.13973 0.00000 0.00000 -0.00002 -0.00002 3.13970 D11 3.14151 0.00000 0.00000 -0.00004 -0.00004 3.14146 D12 -0.00119 0.00000 0.00000 0.00001 0.00001 -0.00118 D13 0.00053 0.00000 0.00000 0.00007 0.00007 0.00060 D14 -3.13957 0.00000 0.00001 0.00014 0.00014 -3.13942 D15 -3.13990 0.00000 0.00000 0.00001 0.00002 -3.13988 D16 0.00319 0.00000 0.00001 0.00008 0.00009 0.00328 D17 -3.12923 0.00000 0.00006 0.00082 0.00087 -3.12836 D18 0.01481 0.00000 0.00006 0.00074 0.00080 0.01562 D19 0.01119 0.00000 0.00005 0.00088 0.00093 0.01212 D20 -3.12795 0.00000 0.00006 0.00080 0.00086 -3.12709 D21 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00005 D22 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D23 3.14018 0.00000 -0.00001 -0.00009 -0.00010 3.14008 D24 -0.00087 0.00000 0.00000 -0.00006 -0.00007 -0.00094 D25 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D26 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D27 3.14058 0.00000 0.00000 -0.00005 -0.00005 3.14053 D28 -0.00055 0.00000 0.00000 -0.00001 -0.00002 -0.00057 D29 3.10616 0.00065 0.00005 0.00015 0.00020 3.10635 D30 0.02196 -0.00064 -0.00009 0.00018 0.00010 0.02205 D31 -0.03794 0.00065 0.00004 0.00023 0.00027 -0.03767 D32 -3.12214 -0.00064 -0.00010 0.00027 0.00017 -3.12197 D33 -2.95310 -0.00254 0.00000 0.00000 0.00000 -2.95310 D34 0.13316 -0.00129 0.00013 0.00000 0.00013 0.13330 D35 0.13311 -0.00129 0.00013 -0.00003 0.00010 0.13321 D36 -3.06382 -0.00004 0.00027 -0.00003 0.00024 -3.06358 D37 3.10606 0.00065 0.00005 0.00016 0.00021 3.10627 D38 -0.03842 0.00065 0.00004 0.00024 0.00027 -0.03815 D39 0.02181 -0.00064 -0.00009 0.00016 0.00007 0.02188 D40 -3.12267 -0.00065 -0.00010 0.00024 0.00014 -3.12254 D41 0.00803 0.00000 0.00004 0.00078 0.00082 0.00885 D42 -3.13272 0.00000 0.00004 0.00075 0.00079 -3.13193 D43 -3.13074 0.00000 0.00005 0.00071 0.00075 -3.12998 D44 0.01170 0.00000 0.00005 0.00067 0.00072 0.01242 D45 -3.14072 0.00000 0.00001 0.00002 0.00003 -3.14069 D46 0.00199 0.00000 0.00001 0.00009 0.00010 0.00209 D47 0.00004 0.00000 0.00000 0.00005 0.00006 0.00009 D48 -3.14044 0.00000 0.00001 0.00012 0.00013 -3.14031 D49 3.14049 0.00000 -0.00001 -0.00004 -0.00004 3.14045 D50 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D51 -0.00030 0.00000 0.00000 -0.00007 -0.00007 -0.00037 D52 3.14138 0.00000 0.00000 -0.00003 -0.00003 3.14135 D53 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D54 -3.14122 0.00000 0.00000 0.00001 0.00001 -3.14121 D55 3.14068 0.00000 0.00000 -0.00008 -0.00008 3.14060 D56 -0.00073 0.00000 0.00000 -0.00006 -0.00007 -0.00080 D57 -0.00018 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D58 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D59 3.14124 0.00000 0.00000 -0.00004 -0.00004 3.14120 D60 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D61 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D62 -3.14123 0.00000 0.00000 0.00002 0.00002 -3.14121 D63 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14133 D64 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D65 0.00033 0.00000 0.00000 0.00004 0.00004 0.00037 D66 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D67 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D68 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004441 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-1.574024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564546 1.226637 -0.285128 2 6 0 1.446283 1.450538 1.084749 3 6 0 1.278141 0.384507 1.989681 4 6 0 1.232159 -0.922104 1.461905 5 6 0 1.349931 -1.145937 0.094256 6 6 0 1.517147 -0.074064 -0.788525 7 1 0 1.608757 -0.253223 -1.856260 8 1 0 1.310736 -2.162802 -0.287814 9 1 0 1.101625 -1.770105 2.127795 10 6 0 1.162198 0.682418 3.416512 11 6 0 1.011380 -0.195056 4.436626 12 6 0 0.947258 0.193417 5.824968 13 6 0 1.008136 -0.683394 6.854928 14 6 0 0.992539 -0.384766 8.286227 15 6 0 0.897303 0.922055 8.806900 16 6 0 0.888057 1.146448 10.179470 17 6 0 0.973693 0.075016 11.074389 18 6 0 1.068599 -1.225829 10.578134 19 6 0 1.077505 -1.450309 9.203295 20 1 0 1.151503 -2.467012 8.823757 21 1 0 1.135425 -2.067781 11.262233 22 1 0 0.966150 0.254661 12.145941 23 1 0 0.813420 2.163440 10.555889 24 1 0 0.828787 1.769819 8.131488 25 1 0 1.074726 -1.743878 6.608965 26 1 0 0.897829 1.263754 6.022919 27 1 0 0.984638 -1.265538 4.235080 28 1 0 1.202208 1.743013 3.667761 29 1 0 1.484428 2.467118 1.469861 30 1 0 1.693570 2.068960 -0.959801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393083 0.000000 3 C 2.442532 1.408402 0.000000 4 C 2.789210 2.411955 1.409927 0.000000 5 C 2.412281 2.780655 2.437221 1.390839 0.000000 6 C 1.395521 2.416317 2.825923 2.421740 1.398633 7 H 2.158796 3.402755 3.912451 3.405796 2.160658 8 H 3.398930 3.867626 3.417138 2.146398 1.086982 9 H 3.875171 3.402833 2.166237 1.086072 2.141616 10 C 3.763003 2.471402 1.462203 2.529797 3.796775 11 C 4.962072 3.759282 2.528754 3.070229 4.458135 12 C 6.227508 4.929407 3.854273 4.512413 5.898904 13 C 7.412031 6.167706 4.988381 5.402950 6.785090 14 C 8.740247 7.445502 6.349790 6.849636 8.235016 15 C 9.121566 7.759658 6.848976 7.580370 8.966138 16 C 10.486747 9.116909 8.234401 8.966229 10.352772 17 C 11.433020 10.094964 9.095075 9.667518 11.054211 18 C 11.147690 9.870660 8.740630 9.122753 10.487955 19 C 9.870837 8.629119 7.446008 7.760931 9.118193 20 H 9.837958 8.679074 7.406199 7.522640 8.831126 21 H 12.015776 10.772946 9.592408 9.867541 11.208011 22 H 12.483360 11.136005 10.161880 10.751937 12.138866 23 H 10.907311 9.518993 8.761306 9.612308 10.985699 24 H 8.466157 7.080944 6.312116 7.203645 8.565648 25 H 7.522792 6.392129 5.090106 5.214626 6.547877 26 H 6.343291 4.972043 4.145446 5.068787 6.415610 27 H 5.194180 4.185065 2.801894 2.805301 4.158625 28 H 4.002907 2.610951 2.160384 3.459704 4.597586 29 H 2.150627 1.087750 2.156394 3.398607 3.868403 30 H 1.086894 2.150298 3.421901 3.876084 3.400689 6 7 8 9 10 6 C 0.000000 7 H 1.086531 0.000000 8 H 2.157810 2.489042 0.000000 9 H 3.399137 4.293112 2.456238 0.000000 10 C 4.287258 5.373729 4.673261 2.771160 0.000000 11 C 5.250966 6.321445 5.126595 2.796359 1.354009 12 C 6.643388 7.722586 6.561249 4.189073 2.466978 13 C 7.684578 8.742459 7.300615 4.851337 3.702956 14 C 9.095211 10.162041 8.762239 6.313267 4.988165 15 C 9.666884 10.751300 9.612549 7.204160 5.402211 16 C 11.053611 12.138257 10.986075 8.566292 6.784400 17 C 11.876291 12.950395 11.585382 9.135774 7.684241 18 C 11.433664 12.484065 10.908958 8.467913 7.412084 19 C 10.095732 11.136831 9.520673 7.082765 6.167865 20 H 9.912409 10.916625 9.118039 6.732316 6.257581 21 H 12.220531 13.251850 11.551768 9.139350 8.313823 22 H 12.950369 14.026137 12.671272 10.221608 8.742102 23 H 11.584359 12.670212 11.685444 9.305300 7.299711 24 H 9.134570 10.220380 9.304968 6.974943 4.850217 25 H 7.596504 8.612043 6.913520 4.481328 4.010776 26 H 6.969152 8.055316 7.192853 4.941440 2.683506 27 H 5.190355 6.206346 4.622553 2.170006 2.120404 28 H 4.822804 5.887704 5.560014 3.837136 1.090683 29 H 3.399850 4.298697 4.955376 4.305051 2.660533 30 H 2.157084 2.490656 4.301853 4.962062 4.621360 11 12 13 14 15 11 C 0.000000 12 C 1.443092 0.000000 13 C 2.467117 1.354002 0.000000 14 C 3.854318 2.528664 1.462203 0.000000 15 C 4.512233 3.070070 2.529812 1.409948 0.000000 16 C 5.898737 4.457966 3.796751 2.437192 1.390822 17 C 6.643361 5.250823 4.287216 2.825881 2.421738 18 C 6.227671 4.962012 3.762998 2.442541 2.789268 19 C 4.929622 3.759241 2.471397 1.408409 2.411993 20 H 4.942503 4.014017 2.660477 2.156376 3.398629 21 H 7.078940 5.891712 4.621371 3.421925 3.876142 22 H 7.722553 6.321298 5.373688 3.912410 3.405781 23 H 6.561027 5.126453 4.673274 3.417134 2.146400 24 H 4.188804 2.796268 2.771286 2.166332 1.086085 25 H 2.668692 2.093803 1.090669 2.160358 3.459710 26 H 2.158089 1.089610 2.120328 2.801633 2.804872 27 H 1.089618 2.158168 2.683849 4.145794 5.068997 28 H 2.093724 2.668293 4.010380 5.089365 5.213223 29 H 4.014055 4.942188 6.257118 7.405271 7.520910 30 H 5.891738 7.078682 8.313559 9.591728 9.865997 16 17 18 19 20 16 C 0.000000 17 C 1.398635 0.000000 18 C 2.412307 1.395519 0.000000 19 C 2.780638 2.416274 1.393072 0.000000 20 H 3.868391 3.399833 2.150638 1.087755 0.000000 21 H 3.400710 2.157086 1.086895 2.150314 2.470994 22 H 2.160646 1.086533 2.158788 3.402717 4.298693 23 H 1.086984 2.157787 3.398934 3.867612 4.955367 24 H 2.141573 3.399120 3.875240 3.402918 4.305127 25 H 4.597536 4.822716 4.002838 2.610889 2.331120 26 H 4.158217 5.190009 5.193954 4.184879 4.672008 27 H 6.415822 6.969458 6.343733 4.972517 4.746297 28 H 6.546521 7.595562 7.522308 6.391791 6.656664 29 H 8.829333 9.911103 9.837246 8.678585 8.862069 30 H 11.206393 12.219483 12.015414 10.772805 10.797541 21 22 23 24 25 21 H 0.000000 22 H 2.490648 0.000000 23 H 4.301841 2.488981 0.000000 24 H 4.962133 4.293064 2.456195 0.000000 25 H 4.664922 5.887618 5.560002 3.837268 0.000000 26 H 6.213371 6.205991 4.622161 2.169546 3.069298 27 H 7.074405 8.055623 7.193040 4.941627 2.423273 28 H 8.497212 8.611065 6.911890 4.479400 4.563479 29 H 10.797114 10.915231 9.115832 6.730035 6.656631 30 H 12.915195 13.250709 11.549663 9.137225 8.497466 26 27 28 29 30 26 H 0.000000 27 H 3.098584 0.000000 28 H 2.422624 3.069295 0.000000 29 H 4.745790 4.672146 2.331253 0.000000 30 H 7.073892 6.213554 4.664977 2.470937 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5573363 0.1443026 0.1367874 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0775039950 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000018 -0.000005 0.000000 Rot= 1.000000 0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116893613 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000420 -0.000002448 -0.000001517 2 6 -0.000001560 -0.000001891 0.000000030 3 6 0.000001259 -0.000000917 -0.000002485 4 6 0.000000323 -0.000002375 0.000000830 5 6 0.000001447 -0.000002042 0.000000907 6 6 -0.000000124 -0.000001563 0.000000921 7 1 0.000000585 -0.000003476 0.000000031 8 1 0.000002497 -0.000002478 0.000000648 9 1 0.000001620 -0.000001327 0.000001231 10 6 -0.002416881 0.000212214 -0.000171637 11 6 0.002413104 -0.000439953 0.000234734 12 6 0.002425153 0.000450573 -0.000013924 13 6 -0.002420353 -0.000223441 -0.000050638 14 6 -0.000000546 0.000000878 0.000003387 15 6 -0.000000851 0.000001119 -0.000001425 16 6 -0.000001093 0.000002306 -0.000000072 17 6 -0.000000130 0.000001985 -0.000000518 18 6 0.000000499 0.000003096 0.000001914 19 6 0.000001639 0.000002726 -0.000001594 20 1 0.000001807 0.000001746 0.000001530 21 1 0.000001383 0.000002925 0.000000785 22 1 -0.000000723 0.000003440 -0.000000086 23 1 -0.000002418 0.000002452 -0.000001250 24 1 -0.000001972 0.000001453 -0.000000707 25 1 0.000001432 0.000000644 0.000002130 26 1 -0.000001892 -0.000000502 -0.000001239 27 1 0.000000965 -0.000000244 0.000001541 28 1 -0.000001416 -0.000000332 -0.000001805 29 1 -0.000001989 -0.000001802 -0.000000748 30 1 -0.000001345 -0.000002766 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425153 RMS 0.000516214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541883 RMS 0.000299120 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-08 DEPred=-1.57D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.43D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00152 0.00171 0.01698 0.01794 0.01876 Eigenvalues --- 0.01995 0.02023 0.02056 0.02073 0.02107 Eigenvalues --- 0.02141 0.02146 0.02166 0.02172 0.02289 Eigenvalues --- 0.02306 0.02351 0.02423 0.02529 0.02557 Eigenvalues --- 0.02605 0.02646 0.02715 0.02736 0.02841 Eigenvalues --- 0.02890 0.12046 0.12314 0.12736 0.13397 Eigenvalues --- 0.13920 0.14590 0.14956 0.15451 0.15715 Eigenvalues --- 0.15820 0.15910 0.15964 0.15993 0.16010 Eigenvalues --- 0.17254 0.17727 0.20545 0.20949 0.21636 Eigenvalues --- 0.21788 0.21964 0.22383 0.22508 0.23549 Eigenvalues --- 0.24454 0.26729 0.33003 0.33701 0.34600 Eigenvalues --- 0.34848 0.34987 0.35054 0.35074 0.35119 Eigenvalues --- 0.35150 0.35178 0.35187 0.35215 0.35222 Eigenvalues --- 0.35244 0.35420 0.35523 0.36084 0.38484 Eigenvalues --- 0.39502 0.41793 0.42073 0.42305 0.42739 Eigenvalues --- 0.44469 0.45415 0.45827 0.46938 0.47469 Eigenvalues --- 0.48589 0.56738 0.581491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.15943405D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09113 -0.09113 Iteration 1 RMS(Cart)= 0.00019809 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00000 0.00000 0.00000 0.00000 2.63255 R2 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66149 0.00000 0.00000 0.00000 0.00000 2.66149 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66438 0.00000 0.00000 0.00000 0.00000 2.66438 R7 2.76316 0.00000 0.00000 0.00000 0.00000 2.76317 R8 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R9 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R10 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55871 0.00000 0.00000 0.00000 0.00000 2.55870 R14 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.72705 0.00000 0.00001 -0.00001 0.00000 2.72705 R16 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R17 2.55869 0.00000 0.00000 0.00000 0.00000 2.55869 R18 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R19 2.76316 0.00000 0.00000 0.00000 0.00001 2.76317 R20 2.06107 0.00000 0.00000 0.00000 0.00000 2.06106 R21 2.66442 0.00000 0.00000 0.00000 0.00000 2.66441 R22 2.66151 0.00000 0.00000 0.00000 0.00000 2.66150 R23 2.62827 0.00000 0.00000 0.00000 0.00000 2.62827 R24 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R25 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63253 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A2 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11800 0.00000 0.00000 0.00000 0.00000 2.11800 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A7 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 A8 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 A9 2.15496 0.00000 0.00000 0.00000 0.00000 2.15495 A10 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A11 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A12 2.07992 0.00000 0.00000 0.00000 0.00001 2.07993 A13 2.10301 0.00000 0.00000 0.00000 0.00000 2.10301 A14 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A15 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A16 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A17 2.10053 0.00000 0.00000 0.00000 0.00000 2.10054 A18 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A19 2.22935 0.00000 0.00000 0.00000 0.00000 2.22935 A20 2.00424 0.00000 0.00000 -0.00001 -0.00001 2.00423 A21 2.04959 0.00000 0.00000 0.00001 0.00001 2.04960 A22 2.15954 0.00002 0.00000 0.00003 0.00003 2.15957 A23 2.09446 0.00006 0.00001 -0.00001 -0.00001 2.09445 A24 2.02787 -0.00002 0.00000 -0.00002 -0.00002 2.02786 A25 2.15976 0.00002 -0.00001 0.00002 0.00002 2.15978 A26 2.02776 -0.00002 0.00000 -0.00001 -0.00001 2.02775 A27 2.09435 0.00006 0.00001 -0.00001 -0.00001 2.09434 A28 2.22922 0.00000 0.00000 0.00000 0.00000 2.22922 A29 2.04975 0.00000 0.00000 0.00001 0.00001 2.04976 A30 2.00422 0.00000 0.00000 -0.00001 -0.00001 2.00421 A31 2.15495 0.00000 0.00000 0.00000 0.00000 2.15495 A32 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A33 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A34 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A35 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A36 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 A37 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A40 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A41 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A42 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A43 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.08973 0.00000 0.00000 0.00000 0.00000 2.08972 A46 2.11802 0.00000 0.00000 0.00000 0.00000 2.11802 A47 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A48 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 D1 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D2 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D3 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14143 D4 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D5 0.00026 0.00000 0.00000 -0.00001 0.00000 0.00025 D6 3.14136 0.00000 0.00000 0.00000 -0.00001 3.14135 D7 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D9 -0.00084 0.00000 -0.00001 -0.00001 -0.00002 -0.00086 D10 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D11 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D12 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00117 D13 0.00060 0.00000 0.00001 0.00001 0.00002 0.00062 D14 -3.13942 0.00000 0.00001 0.00002 0.00003 -3.13939 D15 -3.13988 0.00000 0.00000 -0.00001 -0.00001 -3.13989 D16 0.00328 0.00000 0.00001 0.00000 0.00001 0.00329 D17 -3.12836 0.00000 0.00008 0.00013 0.00021 -3.12815 D18 0.01562 0.00000 0.00007 0.00012 0.00019 0.01581 D19 0.01212 0.00000 0.00008 0.00015 0.00023 0.01235 D20 -3.12709 0.00000 0.00008 0.00014 0.00022 -3.12688 D21 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D22 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14098 D23 3.14008 0.00000 -0.00001 -0.00002 -0.00003 3.14006 D24 -0.00094 0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D25 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00048 D26 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D27 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D28 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D29 3.10635 0.00065 0.00002 0.00001 0.00002 3.10638 D30 0.02205 -0.00065 0.00001 0.00001 0.00002 0.02207 D31 -0.03767 0.00065 0.00002 0.00002 0.00004 -0.03763 D32 -3.12197 -0.00065 0.00002 0.00002 0.00003 -3.12194 D33 -2.95310 -0.00254 0.00000 0.00000 0.00000 -2.95310 D34 0.13330 -0.00129 0.00001 0.00002 0.00003 0.13332 D35 0.13321 -0.00129 0.00001 0.00000 0.00001 0.13321 D36 -3.06358 -0.00004 0.00002 0.00001 0.00004 -3.06355 D37 3.10627 0.00065 0.00002 0.00001 0.00003 3.10630 D38 -0.03815 0.00065 0.00002 0.00001 0.00003 -0.03811 D39 0.02188 -0.00065 0.00001 -0.00001 0.00000 0.02188 D40 -3.12254 -0.00065 0.00001 -0.00001 0.00000 -3.12253 D41 0.00885 0.00000 0.00007 0.00002 0.00010 0.00895 D42 -3.13193 0.00000 0.00007 0.00002 0.00009 -3.13184 D43 -3.12998 0.00000 0.00007 0.00003 0.00010 -3.12989 D44 0.01242 0.00000 0.00007 0.00002 0.00009 0.01252 D45 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D46 0.00209 0.00000 0.00001 0.00001 0.00001 0.00210 D47 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D48 -3.14031 0.00000 0.00001 0.00001 0.00002 -3.14029 D49 3.14045 0.00000 0.00000 0.00001 0.00000 3.14045 D50 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D51 -0.00037 0.00000 -0.00001 0.00001 0.00000 -0.00038 D52 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D53 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D54 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D55 3.14060 0.00000 -0.00001 -0.00001 -0.00002 3.14059 D56 -0.00080 0.00000 -0.00001 0.00000 -0.00001 -0.00080 D57 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00021 D58 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D59 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14118 D60 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00021 D61 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 D62 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14121 D63 3.14133 0.00000 0.00000 0.00000 0.00000 3.14132 D64 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D65 0.00037 0.00000 0.00000 -0.00001 0.00000 0.00036 D66 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D67 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D68 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-6.286886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4622 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.354 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4431 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.354 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4622 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1082 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7301 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3525 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6946 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6987 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8313 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4699 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9618 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8673 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1709 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4934 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5468 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9598 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3854 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3517 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2629 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7323 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8345 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.433 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7324 -DE/DX = 0.0 ! ! A23 A(10,11,27) 120.0034 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 116.1886 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7451 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1823 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.9974 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.7247 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4418 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8333 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4696 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8305 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6999 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9591 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8735 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1673 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4944 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5484 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9573 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3875 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2614 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.351 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1055 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.162 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7324 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3536 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9502 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6962 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0239 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9832 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9916 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0323 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0147 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9865 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9698 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0021 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0479 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.8917 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9925 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0678 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0346 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.8756 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9021 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.1877 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -179.2416 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.8948 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.6944 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -179.1693 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0027 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9645 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.9135 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0537 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0279 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9997 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9392 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0326 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.981 -DE/DX = 0.0006 ! ! D30 D(3,10,11,27) 1.2635 -DE/DX = -0.0006 ! ! D31 D(28,10,11,12) -2.1585 -DE/DX = 0.0006 ! ! D32 D(28,10,11,27) -178.8759 -DE/DX = -0.0006 ! ! D33 D(10,11,12,13) -169.1999 -DE/DX = -0.0025 ! ! D34 D(10,11,12,26) 7.6373 -DE/DX = -0.0013 ! ! D35 D(27,11,12,13) 7.6323 -DE/DX = -0.0013 ! ! D36 D(27,11,12,26) -175.5305 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 177.9762 -DE/DX = 0.0006 ! ! D38 D(11,12,13,25) -2.1856 -DE/DX = 0.0006 ! ! D39 D(26,12,13,14) 1.2536 -DE/DX = -0.0006 ! ! D40 D(26,12,13,25) -178.9082 -DE/DX = -0.0006 ! ! D41 D(12,13,14,15) 0.507 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -179.4463 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -179.3348 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 0.7119 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.9484 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.1197 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0054 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.9265 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.9345 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0581 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.0215 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9859 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.011 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.978 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.9434 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.0456 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0117 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9993 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.9773 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0117 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0042 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9782 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9848 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0108 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0211 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9863 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9953 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01820380 RMS(Int)= 0.00369641 Iteration 2 RMS(Cart)= 0.00017897 RMS(Int)= 0.00369586 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00369586 Iteration 1 RMS(Cart)= 0.00927182 RMS(Int)= 0.00187933 Iteration 2 RMS(Cart)= 0.00471934 RMS(Int)= 0.00210090 Iteration 3 RMS(Cart)= 0.00240037 RMS(Int)= 0.00235358 Iteration 4 RMS(Cart)= 0.00122039 RMS(Int)= 0.00250728 Iteration 5 RMS(Cart)= 0.00062034 RMS(Int)= 0.00259063 Iteration 6 RMS(Cart)= 0.00031529 RMS(Int)= 0.00263420 Iteration 7 RMS(Cart)= 0.00016024 RMS(Int)= 0.00265664 Iteration 8 RMS(Cart)= 0.00008143 RMS(Int)= 0.00266812 Iteration 9 RMS(Cart)= 0.00004139 RMS(Int)= 0.00267397 Iteration 10 RMS(Cart)= 0.00002103 RMS(Int)= 0.00267695 Iteration 11 RMS(Cart)= 0.00001069 RMS(Int)= 0.00267846 Iteration 12 RMS(Cart)= 0.00000543 RMS(Int)= 0.00267923 Iteration 13 RMS(Cart)= 0.00000276 RMS(Int)= 0.00267962 Iteration 14 RMS(Cart)= 0.00000140 RMS(Int)= 0.00267982 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00267992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613230 1.223513 -0.274938 2 6 0 1.473292 1.447722 1.092859 3 6 0 1.268653 0.383731 1.992722 4 6 0 1.208699 -0.921132 1.462016 5 6 0 1.348103 -1.145265 0.096438 6 6 0 1.551516 -0.075447 -0.781286 7 1 0 1.659929 -0.254839 -1.847419 8 1 0 1.297498 -2.160744 -0.287989 9 1 0 1.050115 -1.767490 2.123944 10 6 0 1.131313 0.681823 3.417629 11 6 0 0.945491 -0.194124 4.433320 12 6 0 0.881332 0.192233 5.822250 13 6 0 0.977557 -0.682904 6.850986 14 6 0 0.983402 -0.384011 8.282319 15 6 0 0.873992 0.921075 8.804569 16 6 0 0.886445 1.145833 10.177069 17 6 0 1.008555 0.076509 11.070336 18 6 0 1.117978 -1.222598 10.572505 19 6 0 1.105149 -1.447449 9.197743 20 1 0 1.190647 -2.462795 8.816976 21 1 0 1.213100 -2.062911 11.255318 22 1 0 1.017863 0.256434 12.141839 23 1 0 0.800229 2.161453 10.554730 24 1 0 0.777214 1.767169 8.130472 25 1 0 1.058880 -1.742113 6.603928 26 1 0 0.831199 1.262112 6.022486 27 1 0 0.918384 -1.264157 4.229451 28 1 0 1.185791 1.741205 3.671306 29 1 0 1.522777 2.462929 1.480305 30 1 0 1.770343 2.064237 -0.945687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393098 0.000000 3 C 2.442591 1.408441 0.000000 4 C 2.789293 2.412002 1.409933 0.000000 5 C 2.412327 2.780667 2.437219 1.390854 0.000000 6 C 1.395526 2.416316 2.825947 2.421799 1.398673 7 H 2.158796 3.402761 3.912486 3.405865 2.160711 8 H 3.398978 3.867644 3.417137 2.146401 1.086987 9 H 3.875285 3.402911 2.166271 1.086103 2.141668 10 C 3.763074 2.471458 1.462219 2.529798 3.796784 11 C 4.962183 3.759376 2.528807 3.070255 4.458174 12 C 6.226951 4.928875 3.853826 4.512028 5.898450 13 C 7.403871 6.159654 4.982487 5.399183 6.780487 14 C 8.729689 7.435292 6.342699 6.845129 8.229287 15 C 9.114570 7.752869 6.844396 7.577522 8.962483 16 C 10.477533 9.108149 8.228634 8.962608 10.348013 17 C 11.419129 10.081976 9.086535 9.662048 11.046922 18 C 11.130847 9.854975 8.730159 9.115927 10.478880 19 C 9.855145 8.614330 7.435878 7.754303 9.109561 20 H 9.819895 8.662217 7.394541 7.514818 8.820910 21 H 11.996145 10.754897 9.580440 9.859637 11.197362 22 H 12.468603 11.122344 10.153013 10.746241 12.131179 23 H 10.900570 9.512593 8.757152 9.609716 10.982278 24 H 8.464361 7.079164 6.310895 7.202878 8.564689 25 H 7.511394 6.381118 5.081972 5.209195 6.541201 26 H 6.345913 4.974731 4.147519 5.070202 6.417219 27 H 5.192383 4.183350 2.800211 2.803685 4.156994 28 H 4.002943 2.610973 2.160382 3.459701 4.597580 29 H 2.150631 1.087754 2.156436 3.398654 3.868420 30 H 1.086925 2.150349 3.421994 3.876197 3.400767 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157853 2.489107 0.000000 9 H 3.399232 4.293217 2.456271 0.000000 10 C 4.287298 5.373780 4.673266 2.771164 0.000000 11 C 5.251044 6.321533 5.126622 2.796362 1.354046 12 C 6.642853 7.722041 6.560847 4.188851 2.466656 13 C 7.677891 8.735624 7.297351 4.850414 3.697845 14 C 9.086633 10.153126 8.758174 6.312214 4.982277 15 C 9.661300 10.745479 9.609972 7.203482 5.398386 16 C 11.046238 12.130477 10.982706 8.565457 6.779770 17 C 11.865026 12.938411 11.580170 9.134550 7.677591 18 C 11.419829 12.469354 10.902416 8.466386 7.404002 19 C 10.082790 11.123206 9.514457 7.081249 6.159887 20 H 9.897287 10.900670 9.110600 6.730518 6.248607 21 H 12.204277 13.234444 11.544030 9.137605 8.304795 22 H 12.938396 14.013315 12.665763 10.220349 8.735311 23 H 11.579008 12.664551 11.683031 9.304687 7.296378 24 H 9.133138 10.218905 9.304283 6.974717 4.849149 25 H 7.586953 8.602239 6.908741 4.480064 4.004150 26 H 6.971315 8.057502 7.194127 4.942170 2.685532 27 H 5.188581 6.204592 4.621132 2.168838 2.119253 28 H 4.822817 5.887727 5.560009 3.837145 1.090692 29 H 3.399849 4.298700 4.955398 4.305129 2.660603 30 H 2.157119 2.490668 4.301931 4.962207 4.621467 11 12 13 14 15 11 C 0.000000 12 C 1.443093 0.000000 13 C 2.466789 1.354039 0.000000 14 C 3.853867 2.528718 1.462219 0.000000 15 C 4.511829 3.070096 2.529814 1.409953 0.000000 16 C 5.898273 4.458007 3.796762 2.437191 1.390837 17 C 6.642832 5.250903 4.287258 2.825907 2.421797 18 C 6.227127 4.962124 3.763069 2.442599 2.789348 19 C 4.929102 3.759336 2.471453 1.408447 2.412038 20 H 4.942005 4.014129 2.660552 2.156421 3.398677 21 H 7.078393 5.891856 4.621476 3.422015 3.876253 22 H 7.722015 6.321389 5.373742 3.912448 3.405851 23 H 6.560603 5.126478 4.673279 3.417133 2.146402 24 H 4.188547 2.796275 2.771296 2.166368 1.086116 25 H 2.668458 2.093858 1.090677 2.160355 3.459708 26 H 2.158503 1.089610 2.119179 2.799953 2.803235 27 H 1.089618 2.158576 2.685852 4.147845 5.070396 28 H 2.093778 2.668065 4.003752 5.081235 5.207707 29 H 4.014161 4.941660 6.248019 7.393470 7.512861 30 H 5.891883 7.078115 8.304421 9.579629 9.857878 16 17 18 19 20 16 C 0.000000 17 C 1.398675 0.000000 18 C 2.412352 1.395525 0.000000 19 C 2.780651 2.416275 1.393087 0.000000 20 H 3.868409 3.399832 2.150640 1.087760 0.000000 21 H 3.400789 2.157122 1.086926 2.150363 2.471017 22 H 2.160700 1.086544 2.158788 3.402724 4.298695 23 H 1.086989 2.157832 3.398983 3.867630 4.955390 24 H 2.141623 3.399213 3.875352 3.402996 4.305208 25 H 4.597532 4.822730 4.002873 2.610909 2.331164 26 H 4.156577 5.188247 5.192177 4.183184 4.670472 27 H 6.417416 6.971601 6.346329 4.975179 4.749341 28 H 6.539803 7.586058 7.511010 6.380872 6.644664 29 H 8.818921 9.895864 9.819118 8.661658 8.843066 30 H 11.195554 12.203122 11.995733 10.754701 10.776811 21 22 23 24 25 21 H 0.000000 22 H 2.490662 0.000000 23 H 4.301923 2.489051 0.000000 24 H 4.962275 4.293169 2.456220 0.000000 25 H 4.664989 5.887642 5.559997 3.837283 0.000000 26 H 6.211615 6.204250 4.620716 2.168318 3.068434 27 H 7.077264 8.057789 7.194298 4.942351 2.426174 28 H 8.484650 8.601318 6.907010 4.477920 4.555204 29 H 10.776363 10.899168 9.108137 6.727902 6.644479 30 H 12.892183 13.233205 11.541671 9.135164 8.484761 26 27 28 29 30 26 H 0.000000 27 H 3.099130 0.000000 28 H 2.425554 3.068425 0.000000 29 H 4.748857 4.670575 2.331294 0.000000 30 H 7.076781 6.211771 4.665048 2.470968 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5389672 0.1445183 0.1370738 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.2247455609 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003457 -0.000688 -0.000157 Rot= 1.000000 0.000036 0.000000 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116501611 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009280 -0.000005107 -0.000001057 2 6 0.000010662 -0.000024581 0.000031566 3 6 -0.000020640 -0.000009625 -0.000056827 4 6 0.000016984 0.000003860 -0.000001095 5 6 0.000006670 0.000016853 -0.000017264 6 6 -0.000004086 -0.000015382 0.000015004 7 1 -0.000002503 -0.000006405 0.000008279 8 1 0.000002334 0.000002448 -0.000001250 9 1 -0.000017596 0.000015954 -0.000020889 10 6 -0.003195114 0.000389344 -0.000167435 11 6 0.003982648 -0.000709340 -0.000024500 12 6 0.003960047 0.000726885 0.000390075 13 6 -0.003195684 -0.000405600 -0.000126655 14 6 -0.000022290 0.000011829 0.000052932 15 6 0.000010079 -0.000009382 0.000002366 16 6 0.000003975 -0.000014276 0.000012200 17 6 -0.000002895 0.000015020 -0.000016080 18 6 0.000015616 0.000010301 0.000002758 19 6 0.000012333 0.000023297 -0.000026206 20 1 -0.000004291 0.000007137 -0.000002151 21 1 -0.000003025 0.000019090 -0.000014462 22 1 -0.000003608 0.000006015 -0.000008274 23 1 -0.000003226 -0.000002952 0.000001264 24 1 -0.000023494 -0.000016160 0.000022852 25 1 -0.000163933 -0.000020267 0.000018549 26 1 -0.000594029 0.000018550 -0.000117141 27 1 -0.000594178 -0.000021643 0.000062420 28 1 -0.000165598 0.000019979 -0.000031939 29 1 -0.000008330 -0.000007471 -0.000000544 30 1 -0.000006108 -0.000018369 0.000013502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982648 RMS 0.000776796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592941 RMS 0.000428090 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00152 0.00171 0.01699 0.01794 0.01876 Eigenvalues --- 0.01995 0.02026 0.02057 0.02073 0.02107 Eigenvalues --- 0.02141 0.02146 0.02166 0.02172 0.02289 Eigenvalues --- 0.02306 0.02351 0.02423 0.02529 0.02557 Eigenvalues --- 0.02605 0.02646 0.02717 0.02736 0.02840 Eigenvalues --- 0.02891 0.12034 0.12298 0.12737 0.13397 Eigenvalues --- 0.13910 0.14589 0.14952 0.15450 0.15715 Eigenvalues --- 0.15819 0.15910 0.15964 0.15993 0.16010 Eigenvalues --- 0.17252 0.17723 0.20545 0.20949 0.21636 Eigenvalues --- 0.21788 0.21964 0.22383 0.22508 0.23548 Eigenvalues --- 0.24453 0.26729 0.33003 0.33701 0.34600 Eigenvalues --- 0.34848 0.34987 0.35054 0.35074 0.35119 Eigenvalues --- 0.35150 0.35178 0.35187 0.35215 0.35222 Eigenvalues --- 0.35244 0.35420 0.35523 0.36084 0.38484 Eigenvalues --- 0.39501 0.41793 0.42073 0.42305 0.42739 Eigenvalues --- 0.44469 0.45415 0.45827 0.46938 0.47469 Eigenvalues --- 0.48589 0.56738 0.581491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.87011421D-05 EMin= 1.52058715D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01376962 RMS(Int)= 0.00005101 Iteration 2 RMS(Cart)= 0.00008686 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 -0.00001 0.00000 0.00001 0.00001 2.63259 R2 2.63716 -0.00001 0.00000 -0.00005 -0.00005 2.63711 R3 2.05399 -0.00002 0.00000 -0.00007 -0.00007 2.05392 R4 2.66157 -0.00005 0.00000 -0.00017 -0.00017 2.66140 R5 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 R6 2.66439 -0.00001 0.00000 -0.00009 -0.00009 2.66430 R7 2.76319 0.00003 0.00000 0.00025 0.00025 2.76344 R8 2.62833 -0.00001 0.00000 0.00000 0.00000 2.62834 R9 2.05244 -0.00002 0.00000 -0.00006 -0.00006 2.05238 R10 2.64311 -0.00004 0.00000 -0.00009 -0.00009 2.64302 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00001 -0.00001 2.05326 R13 2.55878 -0.00004 0.00000 -0.00036 -0.00036 2.55841 R14 2.06111 0.00000 0.00000 0.00002 0.00002 2.06113 R15 2.72705 0.00028 0.00000 0.00112 0.00112 2.72817 R16 2.05908 0.00002 0.00000 0.00007 0.00007 2.05915 R17 2.55876 -0.00005 0.00000 -0.00036 -0.00036 2.55840 R18 2.05906 0.00002 0.00000 0.00006 0.00006 2.05912 R19 2.76319 0.00003 0.00000 0.00026 0.00026 2.76345 R20 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R21 2.66442 -0.00001 0.00000 -0.00009 -0.00009 2.66433 R22 2.66158 -0.00005 0.00000 -0.00018 -0.00018 2.66140 R23 2.62830 -0.00001 0.00000 0.00002 0.00002 2.62832 R24 2.05246 -0.00003 0.00000 -0.00006 -0.00006 2.05240 R25 2.64311 -0.00004 0.00000 -0.00009 -0.00009 2.64302 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R27 2.63716 -0.00001 0.00000 -0.00004 -0.00004 2.63712 R28 2.05327 -0.00001 0.00000 -0.00001 -0.00001 2.05326 R29 2.63255 -0.00001 0.00000 0.00001 0.00001 2.63256 R30 2.05399 -0.00002 0.00000 -0.00007 -0.00007 2.05392 R31 2.05557 0.00000 0.00000 -0.00002 -0.00002 2.05555 A1 2.09626 0.00001 0.00000 -0.00002 -0.00002 2.09623 A2 2.08970 0.00000 0.00000 0.00001 0.00001 2.08972 A3 2.09723 0.00000 0.00000 0.00001 0.00001 2.09723 A4 2.11802 0.00000 0.00000 -0.00003 -0.00003 2.11799 A5 2.08904 0.00000 0.00000 0.00006 0.00006 2.08911 A6 2.07612 0.00000 0.00000 -0.00003 -0.00003 2.07609 A7 2.05424 -0.00001 0.00000 0.00008 0.00008 2.05432 A8 2.07401 -0.00003 0.00000 -0.00014 -0.00014 2.07387 A9 2.15493 0.00004 0.00000 0.00006 0.00006 2.15499 A10 2.11115 0.00001 0.00000 -0.00004 -0.00004 2.11111 A11 2.09208 0.00000 0.00000 -0.00001 -0.00001 2.09207 A12 2.07995 -0.00001 0.00000 0.00005 0.00005 2.08000 A13 2.10302 0.00000 0.00000 -0.00001 -0.00001 2.10301 A14 2.08646 0.00001 0.00000 0.00005 0.00005 2.08651 A15 2.09370 0.00000 0.00000 -0.00004 -0.00004 2.09366 A16 2.08368 0.00000 0.00000 0.00003 0.00003 2.08370 A17 2.10051 0.00001 0.00000 0.00005 0.00005 2.10056 A18 2.09900 0.00000 0.00000 -0.00008 -0.00008 2.09892 A19 2.22936 -0.00001 0.00000 -0.00015 -0.00015 2.22921 A20 2.00421 -0.00001 0.00000 -0.00013 -0.00013 2.00407 A21 2.04961 0.00002 0.00000 0.00028 0.00028 2.04989 A22 2.15900 0.00012 0.00000 0.00093 0.00091 2.15991 A23 2.09249 0.00022 0.00000 0.00103 0.00100 2.09349 A24 2.02850 -0.00019 0.00000 -0.00102 -0.00104 2.02746 A25 2.15921 0.00012 0.00000 0.00069 0.00066 2.15987 A26 2.02840 -0.00020 0.00000 -0.00081 -0.00084 2.02756 A27 2.09239 0.00022 0.00000 0.00109 0.00107 2.09346 A28 2.22923 -0.00001 0.00000 -0.00010 -0.00010 2.22913 A29 2.04977 0.00002 0.00000 0.00029 0.00029 2.05006 A30 2.00418 -0.00001 0.00000 -0.00019 -0.00019 2.00399 A31 2.15493 0.00004 0.00000 0.00014 0.00014 2.15507 A32 2.07400 -0.00003 0.00000 -0.00020 -0.00020 2.07379 A33 2.05426 -0.00001 0.00000 0.00006 0.00006 2.05432 A34 2.11111 0.00001 0.00000 -0.00003 -0.00003 2.11108 A35 2.09220 0.00000 0.00000 0.00008 0.00008 2.09227 A36 2.07988 -0.00001 0.00000 -0.00005 -0.00005 2.07983 A37 2.10304 -0.00001 0.00000 -0.00001 -0.00001 2.10303 A38 2.08649 0.00001 0.00000 0.00001 0.00001 2.08650 A39 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A40 2.08371 -0.00001 0.00000 0.00001 0.00001 2.08372 A41 2.09897 0.00000 0.00000 -0.00006 -0.00006 2.09892 A42 2.10050 0.00001 0.00000 0.00005 0.00005 2.10055 A43 2.09621 0.00001 0.00000 -0.00001 -0.00001 2.09620 A44 2.09723 0.00000 0.00000 0.00004 0.00004 2.09727 A45 2.08974 -0.00001 0.00000 -0.00003 -0.00003 2.08971 A46 2.11804 0.00000 0.00000 -0.00002 -0.00002 2.11802 A47 2.07608 0.00000 0.00000 0.00001 0.00001 2.07609 A48 2.08907 0.00001 0.00000 0.00001 0.00001 2.08908 D1 0.00043 0.00000 0.00000 0.00042 0.00042 0.00085 D2 3.14130 0.00000 0.00000 0.00013 0.00013 3.14143 D3 -3.14143 0.00000 0.00000 0.00024 0.00024 -3.14120 D4 -0.00056 0.00000 0.00000 -0.00005 -0.00005 -0.00061 D5 0.00025 0.00000 0.00000 -0.00006 -0.00006 0.00019 D6 3.14135 0.00000 0.00000 -0.00030 -0.00030 3.14105 D7 -3.14107 0.00000 0.00000 0.00012 0.00012 -3.14094 D8 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D9 -0.00086 0.00000 0.00000 -0.00061 -0.00061 -0.00147 D10 3.13971 -0.00001 0.00000 -0.00030 -0.00030 3.13940 D11 3.14145 0.00000 0.00000 -0.00032 -0.00032 3.14113 D12 -0.00117 -0.00001 0.00000 -0.00002 -0.00002 -0.00119 D13 0.00062 0.00000 0.00000 0.00046 0.00046 0.00108 D14 -3.13939 0.00001 0.00000 0.00152 0.00152 -3.13787 D15 -3.13989 0.00000 0.00000 0.00014 0.00014 -3.13975 D16 0.00329 0.00002 0.00000 0.00120 0.00120 0.00448 D17 -3.12815 0.00000 0.00000 0.00936 0.00936 -3.11878 D18 0.01581 0.00006 0.00000 0.00994 0.00994 0.02575 D19 0.01235 -0.00001 0.00000 0.00969 0.00969 0.02204 D20 -3.12688 0.00006 0.00000 0.01026 0.01026 -3.11661 D21 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D22 -3.14098 0.00000 0.00000 0.00022 0.00022 -3.14076 D23 3.14006 -0.00001 0.00000 -0.00117 -0.00117 3.13889 D24 -0.00096 -0.00001 0.00000 -0.00083 -0.00083 -0.00179 D25 -0.00048 0.00000 0.00000 -0.00009 -0.00009 -0.00057 D26 -3.14158 0.00000 0.00000 0.00015 0.00015 -3.14144 D27 3.14053 0.00000 0.00000 -0.00043 -0.00043 3.14010 D28 -0.00057 0.00000 0.00000 -0.00019 -0.00019 -0.00076 D29 3.09044 0.00100 0.00000 0.00532 0.00532 3.09576 D30 0.03800 -0.00105 0.00000 -0.00773 -0.00773 0.03027 D31 -0.05357 0.00093 0.00000 0.00473 0.00473 -0.04884 D32 -3.10601 -0.00112 0.00000 -0.00832 -0.00832 -3.11433 D33 -2.89027 -0.00359 0.00000 0.00000 0.00000 -2.89026 D34 0.16528 -0.00159 0.00000 0.01313 0.01313 0.17841 D35 0.16517 -0.00159 0.00000 0.01270 0.01270 0.17787 D36 -3.06247 0.00042 0.00000 0.02583 0.02582 -3.03664 D37 3.09037 0.00100 0.00000 0.00514 0.00515 3.09551 D38 -0.05405 0.00093 0.00000 0.00439 0.00439 -0.04966 D39 0.03781 -0.00106 0.00000 -0.00836 -0.00836 0.02945 D40 -3.10660 -0.00113 0.00000 -0.00911 -0.00912 -3.11572 D41 0.00895 -0.00001 0.00000 0.00633 0.00633 0.01528 D42 -3.13184 -0.00001 0.00000 0.00645 0.00645 -3.12539 D43 -3.12989 0.00005 0.00000 0.00707 0.00707 -3.12282 D44 0.01252 0.00006 0.00000 0.00719 0.00719 0.01970 D45 -3.14069 0.00001 0.00000 0.00043 0.00043 -3.14026 D46 0.00210 0.00002 0.00000 0.00124 0.00124 0.00335 D47 0.00010 0.00000 0.00000 0.00031 0.00031 0.00041 D48 -3.14029 0.00001 0.00000 0.00113 0.00113 -3.13916 D49 3.14045 -0.00001 0.00000 -0.00046 -0.00046 3.14000 D50 -0.00102 -0.00001 0.00000 -0.00043 -0.00043 -0.00145 D51 -0.00038 0.00000 0.00000 -0.00035 -0.00035 -0.00072 D52 3.14134 0.00000 0.00000 -0.00032 -0.00032 3.14101 D53 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D54 -3.14120 0.00000 0.00000 0.00029 0.00029 -3.14091 D55 3.14059 -0.00001 0.00000 -0.00088 -0.00088 3.13971 D56 -0.00080 -0.00001 0.00000 -0.00052 -0.00052 -0.00132 D57 -0.00021 0.00000 0.00000 -0.00016 -0.00016 -0.00036 D58 3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D59 3.14118 0.00000 0.00000 -0.00051 -0.00051 3.14067 D60 -0.00021 0.00000 0.00000 -0.00019 -0.00019 -0.00040 D61 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00006 D62 -3.14121 0.00000 0.00000 0.00029 0.00029 -3.14091 D63 3.14132 0.00000 0.00000 -0.00020 -0.00020 3.14113 D64 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D65 0.00036 0.00000 0.00000 0.00013 0.00013 0.00050 D66 -3.14135 0.00000 0.00000 0.00011 0.00011 -3.14124 D67 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14147 D68 -0.00021 0.00000 0.00000 -0.00006 -0.00006 -0.00027 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.058732 0.001800 NO RMS Displacement 0.013773 0.001200 NO Predicted change in Energy=-1.440478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623073 1.221796 -0.275216 2 6 0 1.487518 1.446147 1.093006 3 6 0 1.271744 0.383674 1.991924 4 6 0 1.195222 -0.919739 1.459916 5 6 0 1.330068 -1.144005 0.093899 6 6 0 1.545149 -0.075751 -0.782875 7 1 0 1.649806 -0.255293 -1.849352 8 1 0 1.266418 -2.158314 -0.291664 9 1 0 1.026266 -1.764691 2.121021 10 6 0 1.140110 0.681953 3.417468 11 6 0 0.955488 -0.193673 4.433399 12 6 0 0.890608 0.192111 5.823071 13 6 0 0.987856 -0.682563 6.851853 14 6 0 0.987069 -0.383735 8.283351 15 6 0 0.861489 0.919837 8.805617 16 6 0 0.868829 1.144409 10.178197 17 6 0 1.001709 0.076397 11.071419 18 6 0 1.126917 -1.221236 10.573522 19 6 0 1.119165 -1.445889 9.198686 20 1 0 1.216881 -2.460095 8.817847 21 1 0 1.230262 -2.060578 11.256278 22 1 0 1.006815 0.256203 12.142963 23 1 0 0.769811 2.158831 10.555928 24 1 0 0.755302 1.764827 8.131601 25 1 0 1.074962 -1.741412 6.605233 26 1 0 0.826147 1.261407 6.022478 27 1 0 0.917460 -1.263390 4.229423 28 1 0 1.197745 1.741234 3.670901 29 1 0 1.549526 2.460235 1.481550 30 1 0 1.789265 2.061301 -0.945247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393104 0.000000 3 C 2.442499 1.408353 0.000000 4 C 2.789249 2.411944 1.409885 0.000000 5 C 2.412283 2.780627 2.437151 1.390856 0.000000 6 C 1.395499 2.416283 2.825834 2.421751 1.398627 7 H 2.158798 3.402749 3.912367 3.405788 2.160617 8 H 3.398913 3.867600 3.417090 2.146431 1.086984 9 H 3.875207 3.402799 2.166194 1.086070 2.141675 10 C 3.763057 2.471398 1.462351 2.529914 3.796882 11 C 4.961882 3.759028 2.528665 3.070220 4.458105 12 C 6.227829 4.929748 3.854821 4.512884 5.899299 13 C 7.404404 6.159983 4.983609 5.401133 6.782328 14 C 8.731054 7.436396 6.344447 6.847620 8.231815 15 C 9.117714 7.755855 6.847057 7.579891 8.965101 16 C 10.480873 9.111230 8.231410 8.965247 10.350972 17 C 11.421215 10.083697 9.088705 9.664923 11.050029 18 C 11.131473 9.855209 8.731583 9.118848 10.481876 19 C 9.855216 8.614035 7.436935 7.757009 9.112231 20 H 9.818610 8.660551 7.394813 7.517467 8.823388 21 H 11.995984 10.754320 9.581458 9.862629 11.200391 22 H 12.470899 11.124234 10.155295 10.749225 12.134456 23 H 10.905034 9.516823 8.760438 9.612284 10.985293 24 H 8.468912 7.083750 6.314263 7.204985 8.567164 25 H 7.511431 6.380860 5.083043 5.211899 6.543656 26 H 6.348039 4.977071 4.149016 5.070561 6.417787 27 H 5.192861 4.183738 2.800846 2.804535 4.157770 28 H 4.002818 2.610859 2.160418 3.459659 4.597505 29 H 2.150667 1.087744 2.156327 3.398562 3.868369 30 H 1.086890 2.150335 3.421876 3.876119 3.400687 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 2.157787 2.488949 0.000000 9 H 3.399172 4.293128 2.456351 0.000000 10 C 4.287313 5.373789 4.673406 2.771245 0.000000 11 C 5.250822 6.321300 5.126667 2.796462 1.353854 12 C 6.643696 7.722863 6.561685 4.189588 2.467614 13 C 7.679054 8.736802 7.299676 4.853169 3.698660 14 C 9.088607 10.155166 8.761167 6.315290 4.983566 15 C 9.664252 10.748523 9.612466 7.205391 5.400590 16 C 11.049493 12.133879 10.985629 8.567714 6.781955 17 C 11.867720 12.941266 11.583767 9.137824 7.679116 18 C 11.421682 12.471338 10.906413 8.470552 7.404824 19 C 10.084161 11.124668 9.518192 7.085450 6.160408 20 H 9.897814 10.901271 9.114643 6.735532 6.248396 21 H 12.205732 13.236035 11.548412 9.142324 8.305212 22 H 12.941302 14.016417 12.669540 10.223684 8.736893 23 H 11.582874 12.668597 11.685658 9.306312 7.299034 24 H 9.136710 10.222546 9.306109 6.975528 4.852190 25 H 7.588125 8.603430 6.912138 4.484536 4.004845 26 H 6.972646 8.058815 7.194214 4.941526 2.687083 27 H 5.189182 6.205167 4.622000 2.169908 2.119717 28 H 4.822681 5.887586 5.559956 3.837061 1.090701 29 H 3.399834 4.298727 4.955343 4.304964 2.660392 30 H 2.157070 2.490675 4.301824 4.962094 4.621394 11 12 13 14 15 11 C 0.000000 12 C 1.443684 0.000000 13 C 2.467586 1.353848 0.000000 14 C 3.854770 2.528613 1.462356 0.000000 15 C 4.512763 3.070182 2.529989 1.409905 0.000000 16 C 5.899209 4.458079 3.796914 2.437138 1.390849 17 C 6.643672 5.250799 4.287301 2.825820 2.421758 18 C 6.227872 4.961873 3.763021 2.442509 2.789289 19 C 4.929786 3.758997 2.471342 1.408353 2.411962 20 H 4.942507 4.013644 2.660302 2.156333 3.398587 21 H 7.079019 5.891495 4.621325 3.421876 3.876159 22 H 7.722849 6.321286 5.373778 3.912354 3.405790 23 H 6.561563 5.126648 4.673460 3.417082 2.146415 24 H 4.189569 2.796615 2.771562 2.166348 1.086086 25 H 2.669575 2.093866 1.090674 2.160346 3.459697 26 H 2.158508 1.089639 2.119678 2.800703 2.804244 27 H 1.089654 2.158452 2.686905 4.148852 5.070618 28 H 2.093790 2.669448 4.004660 5.082773 5.210861 29 H 4.013666 4.942404 6.247624 7.393850 7.515861 30 H 5.891513 7.078953 8.304566 9.580644 9.861189 16 17 18 19 20 16 C 0.000000 17 C 1.398625 0.000000 18 C 2.412295 1.395504 0.000000 19 C 2.780603 2.416253 1.393091 0.000000 20 H 3.868351 3.399806 2.150642 1.087751 0.000000 21 H 3.400711 2.157098 1.086890 2.150319 2.470979 22 H 2.160615 1.086537 2.158795 3.402721 4.298698 23 H 1.086986 2.157785 3.398924 3.867578 4.955328 24 H 2.141580 3.399124 3.875262 3.402906 4.305109 25 H 4.597448 4.822511 4.002575 2.610611 2.330731 26 H 4.157585 5.189112 5.192879 4.183732 4.670797 27 H 6.417770 6.972449 6.347696 4.976702 4.751357 28 H 6.542881 7.588003 7.511819 6.381249 6.643989 29 H 8.821927 9.896887 9.818135 8.660092 8.839771 30 H 11.199057 12.204931 11.995657 10.754013 10.774444 21 22 23 24 25 21 H 0.000000 22 H 2.490705 0.000000 23 H 4.301850 2.488944 0.000000 24 H 4.962149 4.293045 2.456178 0.000000 25 H 4.664569 5.887407 5.559946 3.837407 0.000000 26 H 6.212211 6.205112 4.621765 2.169528 3.068947 27 H 7.078845 8.058614 7.194308 4.942002 2.428536 28 H 8.484856 8.603349 6.910942 4.482651 4.555678 29 H 10.774274 10.900367 9.112800 6.733317 6.643129 30 H 12.891066 13.235250 11.546680 9.140358 8.484138 26 27 28 29 30 26 H 0.000000 27 H 3.098061 0.000000 28 H 2.428628 3.068920 0.000000 29 H 4.751893 4.670727 2.331087 0.000000 30 H 7.079309 6.212151 4.664885 2.471026 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5418256 0.1444420 0.1370279 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1728806259 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001355 0.000099 0.000089 Rot= 1.000000 0.000005 -0.000007 0.000039 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116516064 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005234 -0.000000590 0.000007487 2 6 0.000008630 0.000000619 -0.000003241 3 6 -0.000024779 -0.000008454 0.000016955 4 6 0.000010973 0.000003040 -0.000004803 5 6 -0.000000759 -0.000006031 -0.000002234 6 6 0.000009379 -0.000013019 -0.000008926 7 1 0.000001337 0.000000770 0.000001571 8 1 -0.000000642 -0.000001777 0.000003158 9 1 0.000001413 -0.000003028 -0.000001804 10 6 -0.003179019 0.000413373 -0.000222819 11 6 0.003199165 -0.000873968 0.000330519 12 6 0.003195392 0.000882154 -0.000042298 13 6 -0.003189250 -0.000416471 -0.000049976 14 6 0.000004853 0.000008674 -0.000032987 15 6 -0.000004399 0.000007458 0.000017105 16 6 -0.000008310 0.000004016 -0.000014880 17 6 -0.000004705 0.000004047 0.000007688 18 6 0.000007148 -0.000000621 -0.000009373 19 6 -0.000008906 -0.000005380 0.000022314 20 1 0.000005521 0.000002096 -0.000001806 21 1 0.000003759 0.000003417 0.000003759 22 1 0.000001269 0.000000361 -0.000001229 23 1 0.000001138 0.000000428 0.000000963 24 1 -0.000000023 -0.000001774 0.000001287 25 1 0.000002051 0.000001723 -0.000014464 26 1 -0.000006685 0.000011962 -0.000001021 27 1 -0.000009396 -0.000011115 -0.000006329 28 1 -0.000002979 -0.000005238 0.000011700 29 1 -0.000002282 0.000002409 -0.000005071 30 1 -0.000004658 0.000000921 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199165 RMS 0.000689425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003361732 RMS 0.000395680 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-05 DEPred=-1.44D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 9.9379D-01 1.3309D-01 Trust test= 1.00D+00 RLast= 4.44D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00171 0.01696 0.01771 0.01876 Eigenvalues --- 0.01996 0.02024 0.02057 0.02073 0.02107 Eigenvalues --- 0.02140 0.02146 0.02166 0.02172 0.02284 Eigenvalues --- 0.02307 0.02349 0.02431 0.02528 0.02558 Eigenvalues --- 0.02605 0.02648 0.02716 0.02736 0.02841 Eigenvalues --- 0.02891 0.12036 0.12297 0.12734 0.13397 Eigenvalues --- 0.13922 0.14590 0.14960 0.15457 0.15715 Eigenvalues --- 0.15820 0.15915 0.15965 0.15993 0.16010 Eigenvalues --- 0.17270 0.17868 0.20558 0.20948 0.21636 Eigenvalues --- 0.21789 0.21964 0.22384 0.22510 0.23549 Eigenvalues --- 0.24451 0.26728 0.33003 0.33699 0.34602 Eigenvalues --- 0.34848 0.34987 0.35053 0.35069 0.35116 Eigenvalues --- 0.35150 0.35177 0.35187 0.35214 0.35221 Eigenvalues --- 0.35243 0.35420 0.35523 0.36093 0.38477 Eigenvalues --- 0.39497 0.41793 0.42073 0.42304 0.42740 Eigenvalues --- 0.44473 0.45415 0.45827 0.46937 0.47471 Eigenvalues --- 0.48589 0.56738 0.581571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19967407D-07 EMin= 1.51808241D-03 Quartic linear search produced a step of 0.00780. Iteration 1 RMS(Cart)= 0.00067250 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00000 0.00000 0.00000 0.00000 2.63259 R2 2.63711 0.00001 0.00000 0.00001 0.00001 2.63713 R3 2.05392 0.00000 0.00000 0.00001 0.00000 2.05393 R4 2.66140 0.00001 0.00000 0.00001 0.00001 2.66141 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66430 0.00001 0.00000 0.00002 0.00002 2.66431 R7 2.76344 0.00000 0.00000 0.00000 0.00000 2.76345 R8 2.62834 0.00000 0.00000 0.00000 0.00000 2.62833 R9 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R10 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05326 0.00000 0.00000 0.00000 -0.00001 2.05325 R13 2.55841 -0.00002 0.00000 -0.00001 -0.00001 2.55840 R14 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06111 R15 2.72817 0.00002 0.00001 0.00010 0.00011 2.72828 R16 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R17 2.55840 -0.00002 0.00000 -0.00001 -0.00002 2.55838 R18 2.05912 0.00001 0.00000 0.00002 0.00002 2.05914 R19 2.76345 -0.00001 0.00000 -0.00003 -0.00003 2.76342 R20 2.06108 0.00000 0.00000 0.00000 0.00000 2.06107 R21 2.66433 0.00001 0.00000 0.00003 0.00003 2.66436 R22 2.66140 0.00001 0.00000 0.00003 0.00003 2.66143 R23 2.62832 -0.00001 0.00000 -0.00003 -0.00003 2.62830 R24 2.05240 0.00000 0.00000 -0.00001 -0.00001 2.05240 R25 2.64302 0.00000 0.00000 0.00002 0.00002 2.64304 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63712 0.00000 0.00000 0.00000 0.00000 2.63712 R28 2.05326 0.00000 0.00000 -0.00001 -0.00001 2.05325 R29 2.63256 0.00000 0.00000 -0.00001 -0.00001 2.63255 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09623 0.00001 0.00000 0.00004 0.00004 2.09627 A2 2.08972 0.00000 0.00000 -0.00003 -0.00003 2.08969 A3 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A4 2.11799 0.00000 0.00000 -0.00001 -0.00001 2.11798 A5 2.08911 0.00000 0.00000 -0.00003 -0.00003 2.08908 A6 2.07609 0.00001 0.00000 0.00004 0.00004 2.07613 A7 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05429 A8 2.07387 0.00001 0.00000 0.00005 0.00005 2.07393 A9 2.15499 0.00000 0.00000 -0.00002 -0.00002 2.15497 A10 2.11111 0.00001 0.00000 0.00005 0.00005 2.11116 A11 2.09207 0.00000 0.00000 -0.00001 -0.00001 2.09207 A12 2.08000 -0.00001 0.00000 -0.00004 -0.00004 2.07996 A13 2.10301 0.00000 0.00000 -0.00002 -0.00002 2.10299 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A15 2.09366 0.00000 0.00000 0.00002 0.00002 2.09368 A16 2.08370 0.00000 0.00000 -0.00002 -0.00002 2.08368 A17 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A18 2.09892 0.00001 0.00000 0.00003 0.00003 2.09894 A19 2.22921 -0.00002 0.00000 -0.00007 -0.00007 2.22914 A20 2.00407 0.00002 0.00000 0.00013 0.00013 2.00420 A21 2.04989 -0.00001 0.00000 -0.00006 -0.00006 2.04984 A22 2.15991 -0.00004 0.00001 -0.00041 -0.00041 2.15950 A23 2.09349 0.00014 0.00001 0.00022 0.00023 2.09372 A24 2.02746 0.00001 -0.00001 0.00021 0.00020 2.02766 A25 2.15987 -0.00003 0.00001 -0.00038 -0.00038 2.15950 A26 2.02756 0.00000 -0.00001 0.00014 0.00013 2.02769 A27 2.09346 0.00014 0.00001 0.00024 0.00025 2.09371 A28 2.22913 0.00000 0.00000 0.00005 0.00005 2.22918 A29 2.05006 -0.00002 0.00000 -0.00013 -0.00013 2.04993 A30 2.00399 0.00001 0.00000 0.00008 0.00008 2.00407 A31 2.15507 0.00001 0.00000 0.00003 0.00003 2.15510 A32 2.07379 0.00000 0.00000 0.00001 0.00001 2.07380 A33 2.05432 -0.00001 0.00000 -0.00004 -0.00004 2.05428 A34 2.11108 0.00000 0.00000 0.00002 0.00002 2.11110 A35 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A36 2.07983 0.00000 0.00000 -0.00002 -0.00002 2.07981 A37 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A38 2.08650 0.00000 0.00000 0.00002 0.00002 2.08651 A39 2.09366 0.00000 0.00000 -0.00002 -0.00002 2.09364 A40 2.08372 0.00000 0.00000 -0.00001 -0.00001 2.08371 A41 2.09892 0.00000 0.00000 0.00002 0.00002 2.09894 A42 2.10055 0.00000 0.00000 -0.00001 -0.00001 2.10054 A43 2.09620 0.00000 0.00000 0.00001 0.00001 2.09621 A44 2.09727 0.00000 0.00000 -0.00002 -0.00002 2.09725 A45 2.08971 0.00000 0.00000 0.00002 0.00002 2.08973 A46 2.11802 0.00000 0.00000 0.00002 0.00002 2.11804 A47 2.07609 0.00000 0.00000 -0.00003 -0.00003 2.07606 A48 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 D1 0.00085 0.00000 0.00000 -0.00012 -0.00012 0.00073 D2 3.14143 0.00000 0.00000 -0.00007 -0.00007 3.14137 D3 -3.14120 0.00000 0.00000 -0.00011 -0.00011 -3.14131 D4 -0.00061 0.00000 0.00000 -0.00006 -0.00006 -0.00067 D5 0.00019 0.00000 0.00000 0.00014 0.00014 0.00033 D6 3.14105 0.00000 0.00000 0.00004 0.00004 3.14110 D7 -3.14094 0.00000 0.00000 0.00013 0.00013 -3.14081 D8 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00005 D9 -0.00147 0.00000 0.00000 0.00008 0.00008 -0.00139 D10 3.13940 0.00000 0.00000 -0.00017 -0.00017 3.13923 D11 3.14113 0.00000 0.00000 0.00002 0.00002 3.14115 D12 -0.00119 0.00000 0.00000 -0.00022 -0.00022 -0.00141 D13 0.00108 0.00000 0.00000 -0.00006 -0.00005 0.00103 D14 -3.13787 0.00000 0.00001 -0.00001 0.00000 -3.13787 D15 -3.13975 0.00000 0.00000 0.00021 0.00021 -3.13955 D16 0.00448 0.00000 0.00001 0.00025 0.00026 0.00474 D17 -3.11878 0.00000 0.00007 -0.00011 -0.00003 -3.11882 D18 0.02575 0.00000 0.00008 -0.00014 -0.00006 0.02569 D19 0.02204 0.00000 0.00008 -0.00037 -0.00030 0.02175 D20 -3.11661 0.00000 0.00008 -0.00040 -0.00032 -3.11693 D21 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D22 -3.14076 0.00000 0.00000 0.00008 0.00008 -3.14068 D23 3.13889 0.00000 -0.00001 0.00003 0.00002 3.13891 D24 -0.00179 0.00000 -0.00001 0.00004 0.00003 -0.00176 D25 -0.00057 0.00000 0.00000 -0.00011 -0.00011 -0.00069 D26 -3.14144 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D27 3.14010 0.00000 0.00000 -0.00012 -0.00012 3.13998 D28 -0.00076 0.00000 0.00000 -0.00003 -0.00003 -0.00079 D29 3.09576 0.00086 0.00004 0.00011 0.00015 3.09592 D30 0.03027 -0.00086 -0.00006 -0.00010 -0.00016 0.03010 D31 -0.04884 0.00086 0.00004 0.00014 0.00018 -0.04866 D32 -3.11433 -0.00086 -0.00006 -0.00007 -0.00014 -3.11447 D33 -2.89026 -0.00336 0.00000 0.00000 0.00000 -2.89026 D34 0.17841 -0.00171 0.00010 -0.00004 0.00006 0.17848 D35 0.17787 -0.00170 0.00010 0.00021 0.00031 0.17818 D36 -3.03664 -0.00005 0.00020 0.00017 0.00037 -3.03627 D37 3.09551 0.00085 0.00004 0.00003 0.00007 3.09558 D38 -0.04966 0.00085 0.00003 0.00018 0.00021 -0.04944 D39 0.02945 -0.00085 -0.00007 0.00008 0.00001 0.02946 D40 -3.11572 -0.00085 -0.00007 0.00023 0.00015 -3.11557 D41 0.01528 0.00000 0.00005 0.00093 0.00098 0.01625 D42 -3.12539 0.00000 0.00005 0.00094 0.00099 -3.12439 D43 -3.12282 0.00000 0.00006 0.00078 0.00084 -3.12198 D44 0.01970 0.00000 0.00006 0.00080 0.00085 0.02056 D45 -3.14026 0.00000 0.00000 0.00011 0.00011 -3.14015 D46 0.00335 0.00000 0.00001 0.00011 0.00012 0.00347 D47 0.00041 0.00000 0.00000 0.00009 0.00010 0.00051 D48 -3.13916 0.00000 0.00001 0.00009 0.00010 -3.13906 D49 3.14000 0.00000 0.00000 -0.00021 -0.00021 3.13978 D50 -0.00145 0.00000 0.00000 0.00004 0.00004 -0.00142 D51 -0.00072 0.00000 0.00000 -0.00019 -0.00019 -0.00092 D52 3.14101 0.00000 0.00000 0.00006 0.00005 3.14107 D53 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D54 -3.14091 0.00000 0.00000 -0.00010 -0.00010 -3.14101 D55 3.13971 0.00000 -0.00001 0.00002 0.00002 3.13973 D56 -0.00132 0.00000 0.00000 -0.00010 -0.00010 -0.00142 D57 -0.00036 0.00000 0.00000 -0.00004 -0.00004 -0.00041 D58 -3.14143 0.00000 0.00000 -0.00012 -0.00012 -3.14155 D59 3.14067 0.00000 0.00000 0.00008 0.00007 3.14074 D60 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D61 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D62 -3.14091 0.00000 0.00000 -0.00005 -0.00005 -3.14096 D63 3.14113 0.00000 0.00000 0.00003 0.00002 3.14115 D64 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D65 0.00050 0.00000 0.00000 0.00017 0.00017 0.00067 D66 -3.14124 0.00000 0.00000 -0.00007 -0.00007 -3.14132 D67 3.14147 0.00000 0.00000 0.00017 0.00017 -3.14155 D68 -0.00027 0.00000 0.00000 -0.00008 -0.00008 -0.00035 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003125 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-6.598033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623580 1.221593 -0.275136 2 6 0 1.488017 1.446050 1.093070 3 6 0 1.271744 0.383687 1.992005 4 6 0 1.194832 -0.919711 1.459991 5 6 0 1.329713 -1.144087 0.093997 6 6 0 1.545313 -0.075945 -0.782786 7 1 0 1.650017 -0.255531 -1.849248 8 1 0 1.265673 -2.158385 -0.291528 9 1 0 1.025490 -1.764594 2.121084 10 6 0 1.140333 0.681962 3.417572 11 6 0 0.955280 -0.193687 4.433398 12 6 0 0.890553 0.192560 5.823009 13 6 0 0.987441 -0.682225 6.851719 14 6 0 0.986758 -0.383583 8.283241 15 6 0 0.860548 0.919849 8.805741 16 6 0 0.868159 1.144254 10.178332 17 6 0 1.001971 0.076213 11.071393 18 6 0 1.127785 -1.221282 10.573293 19 6 0 1.119646 -1.445780 9.198438 20 1 0 1.217909 -2.459873 8.817434 21 1 0 1.231899 -2.060629 11.255928 22 1 0 1.007399 0.255884 12.142956 23 1 0 0.768734 2.158573 10.556231 24 1 0 0.753648 1.764869 8.131879 25 1 0 1.074265 -1.741044 6.604876 26 1 0 0.826507 1.261925 6.022234 27 1 0 0.916485 -1.263402 4.229512 28 1 0 1.198560 1.741159 3.671194 29 1 0 1.550365 2.460145 1.481549 30 1 0 1.790057 2.061036 -0.945178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393107 0.000000 3 C 2.442500 1.408359 0.000000 4 C 2.789206 2.411931 1.409893 0.000000 5 C 2.412273 2.780651 2.437189 1.390855 0.000000 6 C 1.395507 2.416317 2.825874 2.421740 1.398628 7 H 2.158801 3.402772 3.912405 3.405787 2.160631 8 H 3.398915 3.867623 3.417117 2.146427 1.086982 9 H 3.875164 3.402790 2.166197 1.086070 2.141650 10 C 3.763087 2.471442 1.462354 2.529911 3.796903 11 C 4.961848 3.759034 2.528618 3.070122 4.458011 12 C 6.227649 4.929556 3.854663 4.512833 5.899243 13 C 7.404138 6.159721 4.983354 5.400939 6.782129 14 C 8.730862 7.436221 6.344255 6.847443 8.231629 15 C 9.117872 7.756023 6.847156 7.579959 8.965179 16 C 10.481013 9.111382 8.231482 8.965274 10.351008 17 C 11.421122 10.083632 9.088598 9.664788 11.049877 18 C 11.131121 9.854900 8.731274 9.118537 10.481526 19 C 9.854818 8.613673 7.436582 7.756673 9.111860 20 H 9.817973 8.659965 7.394269 7.516954 8.822820 21 H 11.995492 10.753886 9.581051 9.862224 11.199925 22 H 12.470817 11.124184 10.155196 10.749088 12.134299 23 H 10.905374 9.517167 8.760662 9.612438 10.985472 24 H 8.469347 7.084192 6.314598 7.205256 8.567464 25 H 7.510894 6.380342 5.082525 5.211427 6.543177 26 H 6.347741 4.976761 4.148768 5.070430 6.417640 27 H 5.192979 4.183903 2.800990 2.804612 4.157821 28 H 4.003012 2.611053 2.160500 3.459719 4.597628 29 H 2.150654 1.087746 2.156357 3.398573 3.868395 30 H 1.086893 2.150324 3.421870 3.876078 3.400679 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157798 2.488989 0.000000 9 H 3.399149 4.293115 2.456310 0.000000 10 C 4.287358 5.373831 4.673404 2.771228 0.000000 11 C 5.250769 6.321243 5.126530 2.796332 1.353849 12 C 6.643593 7.722765 6.561648 4.189619 2.467394 13 C 7.678832 8.736584 7.299482 4.853027 3.698344 14 C 9.088425 10.154981 8.760958 6.315130 4.983343 15 C 9.664386 10.748654 9.612490 7.205420 5.400670 16 C 11.049594 12.133976 10.985600 8.567695 6.782011 17 C 11.867600 12.941135 11.583564 9.137678 7.679001 18 C 11.421324 12.470963 10.906031 8.470270 7.404514 19 C 10.083773 11.124268 9.517804 7.085157 6.160043 20 H 9.897198 10.900639 9.114075 6.735097 6.247852 21 H 12.205238 13.235514 11.547919 9.141970 8.304819 22 H 12.941184 14.016285 12.669324 10.223530 8.736792 23 H 11.583153 12.668877 11.685758 9.306387 7.299240 24 H 9.137100 10.222935 9.306336 6.975719 4.852516 25 H 7.587621 8.602932 6.911671 4.484119 4.004277 26 H 6.972436 8.058601 7.194093 4.941495 2.686839 27 H 5.189278 6.205255 4.621983 2.169917 2.119858 28 H 4.822866 5.887772 5.560046 3.837068 1.090693 29 H 3.399852 4.298725 4.955369 4.304988 2.660498 30 H 2.157072 2.490670 4.301832 4.962053 4.621426 11 12 13 14 15 11 C 0.000000 12 C 1.443744 0.000000 13 C 2.467383 1.353839 0.000000 14 C 3.854652 2.528624 1.462342 0.000000 15 C 4.512906 3.070267 2.530009 1.409919 0.000000 16 C 5.899317 4.458146 3.796921 2.437155 1.390835 17 C 6.643644 5.250856 4.287317 2.825851 2.421756 18 C 6.227682 4.961897 3.763029 2.442532 2.789283 19 C 4.929540 3.759011 2.471353 1.408370 2.411959 20 H 4.942100 4.013620 2.660298 2.156333 3.398583 21 H 7.078765 5.891518 4.621343 3.421906 3.876154 22 H 7.722831 6.321344 5.373791 3.912383 3.405792 23 H 6.561784 5.126737 4.673475 3.417100 2.146411 24 H 4.189912 2.796745 2.771595 2.166356 1.086083 25 H 2.669043 2.093775 1.090674 2.160386 3.459745 26 H 2.158654 1.089648 2.119826 2.800988 2.804655 27 H 1.089663 2.158642 2.686778 4.148704 5.070660 28 H 2.093744 2.668957 4.004135 5.082359 5.210794 29 H 4.013772 4.942224 6.247408 7.393745 7.516126 30 H 5.891494 7.078747 8.304293 9.580458 9.861375 16 17 18 19 20 16 C 0.000000 17 C 1.398634 0.000000 18 C 2.412294 1.395502 0.000000 19 C 2.780596 2.416251 1.393087 0.000000 20 H 3.868346 3.399808 2.150644 1.087752 0.000000 21 H 3.400705 2.157084 1.086892 2.150326 2.471001 22 H 2.160633 1.086534 2.158785 3.402711 4.298691 23 H 1.086984 2.157780 3.398915 3.867570 4.955322 24 H 2.141552 3.399113 3.875252 3.402906 4.305110 25 H 4.597501 4.822595 4.002668 2.610710 2.330828 26 H 4.157973 5.189481 5.193190 4.184002 4.670987 27 H 6.417757 6.972318 6.347439 4.976421 4.750940 28 H 6.542806 7.587730 7.511327 6.380692 6.643254 29 H 8.822189 9.896918 9.817907 8.659801 8.839249 30 H 11.199235 12.204859 11.995307 10.753612 10.773791 21 22 23 24 25 21 H 0.000000 22 H 2.490672 0.000000 23 H 4.301832 2.488952 0.000000 24 H 4.962141 4.293036 2.456157 0.000000 25 H 4.664683 5.887488 5.559997 3.837442 0.000000 26 H 6.212509 6.205488 4.622169 2.169992 3.068987 27 H 7.078530 8.058479 7.194381 4.942208 2.428043 28 H 8.484273 8.603100 6.911058 4.482881 4.554962 29 H 10.773918 10.900421 9.113273 6.733875 6.642677 30 H 12.890564 13.235194 11.547078 9.140833 8.483601 26 27 28 29 30 26 H 0.000000 27 H 3.098262 0.000000 28 H 2.428060 3.068985 0.000000 29 H 4.751581 4.670965 2.331363 0.000000 30 H 7.078971 6.212281 4.665092 2.470980 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5417494 0.1444457 0.1370328 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1768416100 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000061 -0.000080 -0.000017 Rot= 1.000000 0.000002 0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116516126 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000281 -0.000000495 0.000001932 2 6 -0.000001868 -0.000002583 -0.000003864 3 6 0.000004749 -0.000003331 0.000005866 4 6 -0.000001344 0.000002168 0.000001581 5 6 0.000002099 0.000000263 -0.000002094 6 6 -0.000001732 -0.000004379 -0.000001762 7 1 0.000001017 -0.000000251 0.000000276 8 1 0.000002980 -0.000002499 0.000002923 9 1 0.000002831 -0.000002801 0.000000004 10 6 -0.003182437 0.000374793 -0.000258792 11 6 0.003177608 -0.000781222 0.000363503 12 6 0.003193100 0.000799566 -0.000072652 13 6 -0.003189527 -0.000395909 -0.000027924 14 6 0.000002268 0.000003427 -0.000003473 15 6 -0.000001903 0.000000352 -0.000002588 16 6 -0.000000275 -0.000001161 0.000003352 17 6 -0.000000022 0.000007336 -0.000000460 18 6 -0.000000252 -0.000001090 -0.000004042 19 6 0.000004160 0.000000056 0.000005338 20 1 0.000001764 0.000001528 0.000000039 21 1 0.000001676 0.000002424 0.000001098 22 1 -0.000001565 0.000002415 0.000000037 23 1 -0.000003560 0.000001800 -0.000000478 24 1 -0.000002140 -0.000000201 -0.000003505 25 1 0.000001357 0.000000621 -0.000001966 26 1 -0.000002177 -0.000002363 -0.000000801 27 1 0.000000461 0.000004882 0.000000680 28 1 -0.000003246 -0.000002221 0.000000785 29 1 -0.000002855 -0.000000212 -0.000002144 30 1 -0.000000886 -0.000000916 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193100 RMS 0.000685942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358875 RMS 0.000395190 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.26D-08 DEPred=-6.60D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 2.26D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00151 0.00171 0.01683 0.01800 0.01875 Eigenvalues --- 0.01995 0.02025 0.02057 0.02074 0.02109 Eigenvalues --- 0.02141 0.02147 0.02166 0.02172 0.02294 Eigenvalues --- 0.02309 0.02360 0.02442 0.02554 0.02559 Eigenvalues --- 0.02605 0.02648 0.02716 0.02737 0.02840 Eigenvalues --- 0.02894 0.12028 0.12240 0.12718 0.13400 Eigenvalues --- 0.13897 0.14596 0.14930 0.15270 0.15703 Eigenvalues --- 0.15813 0.15900 0.15979 0.15999 0.16026 Eigenvalues --- 0.17238 0.18253 0.20620 0.20980 0.21615 Eigenvalues --- 0.21783 0.21959 0.22387 0.22501 0.23585 Eigenvalues --- 0.24467 0.26900 0.33021 0.33736 0.34596 Eigenvalues --- 0.34848 0.34987 0.35054 0.35093 0.35149 Eigenvalues --- 0.35156 0.35179 0.35205 0.35214 0.35236 Eigenvalues --- 0.35330 0.35420 0.35634 0.36063 0.38461 Eigenvalues --- 0.39475 0.41839 0.42098 0.42308 0.42806 Eigenvalues --- 0.44464 0.45415 0.45834 0.46938 0.47482 Eigenvalues --- 0.48592 0.56731 0.580531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.26622178D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95696 0.04304 Iteration 1 RMS(Cart)= 0.00030275 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00000 0.00000 -0.00001 -0.00001 2.63258 R2 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66141 0.00000 0.00000 0.00001 0.00001 2.66142 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66431 0.00000 0.00000 0.00000 -0.00001 2.66431 R7 2.76345 0.00000 0.00000 -0.00001 -0.00001 2.76344 R8 2.62833 0.00000 0.00000 0.00000 0.00000 2.62834 R9 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R10 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55840 0.00000 0.00000 0.00000 0.00000 2.55840 R14 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R15 2.72828 0.00000 0.00000 0.00001 0.00001 2.72829 R16 2.05917 -0.00001 0.00000 -0.00001 -0.00001 2.05915 R17 2.55838 0.00000 0.00000 0.00000 0.00000 2.55839 R18 2.05914 0.00000 0.00000 -0.00001 -0.00001 2.05913 R19 2.76342 -0.00001 0.00000 -0.00001 -0.00001 2.76342 R20 2.06107 0.00000 0.00000 0.00000 0.00000 2.06108 R21 2.66436 0.00000 0.00000 0.00000 -0.00001 2.66436 R22 2.66143 0.00000 0.00000 0.00001 0.00000 2.66144 R23 2.62830 0.00000 0.00000 0.00000 0.00001 2.62830 R24 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R25 2.64304 0.00000 0.00000 -0.00001 -0.00001 2.64303 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.63712 0.00000 0.00000 0.00001 0.00001 2.63713 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63255 0.00000 0.00000 -0.00001 -0.00001 2.63255 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A2 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11798 0.00000 0.00000 0.00001 0.00001 2.11799 A5 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A6 2.07613 0.00000 0.00000 0.00001 0.00000 2.07613 A7 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 A8 2.07393 0.00000 0.00000 0.00001 0.00000 2.07393 A9 2.15497 0.00000 0.00000 0.00001 0.00001 2.15498 A10 2.11116 0.00000 0.00000 0.00001 0.00000 2.11116 A11 2.09207 0.00000 0.00000 0.00001 0.00001 2.09207 A12 2.07996 0.00000 0.00000 -0.00001 -0.00001 2.07995 A13 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A14 2.08651 0.00000 0.00000 -0.00002 -0.00002 2.08649 A15 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A16 2.08368 0.00000 0.00000 -0.00001 -0.00001 2.08367 A17 2.10056 0.00000 0.00000 -0.00001 -0.00001 2.10055 A18 2.09894 0.00000 0.00000 0.00002 0.00002 2.09896 A19 2.22914 0.00000 0.00000 0.00001 0.00001 2.22916 A20 2.00420 0.00000 -0.00001 0.00001 0.00000 2.00421 A21 2.04984 0.00000 0.00000 -0.00002 -0.00002 2.04982 A22 2.15950 0.00003 0.00002 -0.00001 0.00000 2.15950 A23 2.09372 0.00010 -0.00001 0.00001 0.00000 2.09372 A24 2.02766 -0.00003 -0.00001 0.00001 0.00000 2.02766 A25 2.15950 0.00004 0.00002 0.00001 0.00003 2.15953 A26 2.02769 -0.00004 -0.00001 -0.00001 -0.00002 2.02767 A27 2.09371 0.00010 -0.00001 0.00000 -0.00001 2.09370 A28 2.22918 -0.00001 0.00000 -0.00002 -0.00002 2.22916 A29 2.04993 0.00000 0.00001 -0.00001 -0.00001 2.04992 A30 2.00407 0.00001 0.00000 0.00003 0.00003 2.00410 A31 2.15510 -0.00001 0.00000 -0.00002 -0.00002 2.15508 A32 2.07380 0.00000 0.00000 0.00001 0.00001 2.07382 A33 2.05428 0.00000 0.00000 0.00000 0.00001 2.05429 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.09227 0.00000 0.00000 -0.00001 -0.00001 2.09226 A36 2.07981 0.00000 0.00000 0.00002 0.00002 2.07983 A37 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A40 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A41 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A42 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A44 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09724 A45 2.08973 0.00000 0.00000 0.00001 0.00000 2.08973 A46 2.11804 0.00000 0.00000 0.00000 0.00000 2.11803 A47 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07606 A48 2.08909 0.00000 0.00000 0.00001 0.00001 2.08910 D1 0.00073 0.00000 0.00001 0.00003 0.00004 0.00077 D2 3.14137 0.00000 0.00000 0.00002 0.00003 3.14140 D3 -3.14131 0.00000 0.00000 0.00003 0.00003 -3.14128 D4 -0.00067 0.00000 0.00000 0.00002 0.00002 -0.00065 D5 0.00033 0.00000 -0.00001 -0.00001 -0.00002 0.00031 D6 3.14110 0.00000 0.00000 -0.00001 -0.00001 3.14109 D7 -3.14081 0.00000 -0.00001 -0.00001 -0.00001 -3.14083 D8 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D9 -0.00139 0.00000 0.00000 -0.00004 -0.00004 -0.00143 D10 3.13923 0.00000 0.00001 0.00001 0.00001 3.13925 D11 3.14115 0.00000 0.00000 -0.00003 -0.00003 3.14112 D12 -0.00141 0.00000 0.00001 0.00001 0.00002 -0.00139 D13 0.00103 0.00000 0.00000 0.00003 0.00003 0.00105 D14 -3.13787 0.00000 0.00000 0.00004 0.00004 -3.13783 D15 -3.13955 0.00000 -0.00001 -0.00002 -0.00003 -3.13958 D16 0.00474 0.00000 -0.00001 -0.00001 -0.00002 0.00472 D17 -3.11882 0.00000 0.00000 0.00032 0.00032 -3.11850 D18 0.02569 0.00000 0.00000 0.00028 0.00028 0.02597 D19 0.02175 0.00000 0.00001 0.00036 0.00038 0.02212 D20 -3.11693 0.00000 0.00001 0.00033 0.00034 -3.11659 D21 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D22 -3.14068 0.00000 0.00000 0.00000 -0.00001 -3.14068 D23 3.13891 0.00000 0.00000 -0.00002 -0.00002 3.13889 D24 -0.00176 0.00000 0.00000 -0.00002 -0.00002 -0.00178 D25 -0.00069 0.00000 0.00000 0.00000 0.00001 -0.00068 D26 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D27 3.13998 0.00000 0.00001 0.00000 0.00000 3.13998 D28 -0.00079 0.00000 0.00000 -0.00001 -0.00001 -0.00080 D29 3.09592 0.00085 -0.00001 0.00000 0.00000 3.09591 D30 0.03010 -0.00085 0.00001 -0.00002 -0.00001 0.03009 D31 -0.04866 0.00085 -0.00001 0.00004 0.00004 -0.04862 D32 -3.11447 -0.00085 0.00001 0.00002 0.00002 -3.11444 D33 -2.89026 -0.00336 0.00000 0.00000 0.00000 -2.89027 D34 0.17848 -0.00171 0.00000 0.00002 0.00002 0.17850 D35 0.17818 -0.00171 -0.00001 0.00002 0.00001 0.17818 D36 -3.03627 -0.00006 -0.00002 0.00005 0.00003 -3.03624 D37 3.09558 0.00085 0.00000 0.00001 0.00001 3.09559 D38 -0.04944 0.00085 -0.00001 0.00004 0.00003 -0.04941 D39 0.02946 -0.00085 0.00000 -0.00002 -0.00002 0.02944 D40 -3.11557 -0.00085 -0.00001 0.00001 0.00001 -3.11556 D41 0.01625 0.00000 -0.00004 0.00024 0.00020 0.01645 D42 -3.12439 0.00000 -0.00004 0.00020 0.00016 -3.12424 D43 -3.12198 0.00000 -0.00004 0.00021 0.00018 -3.12181 D44 0.02056 0.00000 -0.00004 0.00017 0.00013 0.02069 D45 -3.14015 0.00000 0.00000 -0.00004 -0.00004 -3.14019 D46 0.00347 0.00000 -0.00001 -0.00001 -0.00002 0.00345 D47 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D48 -3.13906 0.00000 0.00000 0.00003 0.00002 -3.13904 D49 3.13978 0.00000 0.00001 0.00004 0.00005 3.13984 D50 -0.00142 0.00000 0.00000 0.00002 0.00002 -0.00140 D51 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 D52 3.14107 0.00000 0.00000 -0.00002 -0.00003 3.14104 D53 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D54 -3.14101 0.00000 0.00000 0.00002 0.00002 -3.14099 D55 3.13973 0.00000 0.00000 -0.00003 -0.00003 3.13969 D56 -0.00142 0.00000 0.00000 -0.00001 0.00000 -0.00143 D57 -0.00041 0.00000 0.00000 0.00000 0.00001 -0.00040 D58 -3.14155 0.00000 0.00001 0.00003 0.00003 -3.14152 D59 3.14074 0.00000 0.00000 -0.00002 -0.00003 3.14072 D60 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D61 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D62 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D63 3.14115 0.00000 0.00000 -0.00002 -0.00002 3.14113 D64 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D65 0.00067 0.00000 -0.00001 -0.00001 -0.00001 0.00066 D66 -3.14132 0.00000 0.00000 0.00002 0.00002 -3.14129 D67 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D68 -0.00035 0.00000 0.00000 0.00001 0.00002 -0.00033 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-9.718286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4624 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3538 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4437 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3538 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0896 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4623 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1075 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7306 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3512 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6955 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9533 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.702 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8272 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4708 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9604 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8666 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1728 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4927 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5483 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.959 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3861 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3533 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2606 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7204 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8324 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4471 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7303 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.9615 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 116.1761 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7302 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1782 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.9606 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.7228 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4521 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8248 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.478 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8203 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7017 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9572 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8783 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1644 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.495 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5483 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9567 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3877 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2602 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3521 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1038 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1636 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7326 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3546 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9497 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0419 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9872 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9838 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0188 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9715 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9554 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0026 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0797 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.8647 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9747 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.081 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0588 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.7869 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8828 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.2716 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -178.6951 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 1.4719 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 1.2459 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -178.5871 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9475 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.8463 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.1008 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0393 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9921 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9076 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0452 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.3829 -DE/DX = 0.0009 ! ! D30 D(3,10,11,27) 1.7249 -DE/DX = -0.0009 ! ! D31 D(28,10,11,12) -2.7879 -DE/DX = 0.0009 ! ! D32 D(28,10,11,27) -178.4459 -DE/DX = -0.0009 ! ! D33 D(10,11,12,13) -165.6 -DE/DX = -0.0034 ! ! D34 D(10,11,12,26) 10.2259 -DE/DX = -0.0017 ! ! D35 D(27,11,12,13) 10.2087 -DE/DX = -0.0017 ! ! D36 D(27,11,12,26) -173.9654 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.3639 -DE/DX = 0.0009 ! ! D38 D(11,12,13,25) -2.8328 -DE/DX = 0.0009 ! ! D39 D(26,12,13,14) 1.6879 -DE/DX = -0.0009 ! ! D40 D(26,12,13,25) -178.5088 -DE/DX = -0.0009 ! ! D41 D(12,13,14,15) 0.9313 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -179.0145 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -178.8764 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 1.1778 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.9172 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.1986 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0292 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.855 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.8964 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0811 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.0525 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9699 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0081 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9667 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.8931 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.0816 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0232 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9977 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.9514 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.023 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0002 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9637 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9746 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0107 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0385 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9841 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9974 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.02 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01823762 RMS(Int)= 0.00369564 Iteration 2 RMS(Cart)= 0.00017849 RMS(Int)= 0.00369509 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00369509 Iteration 1 RMS(Cart)= 0.00928855 RMS(Int)= 0.00187799 Iteration 2 RMS(Cart)= 0.00472660 RMS(Int)= 0.00209936 Iteration 3 RMS(Cart)= 0.00240300 RMS(Int)= 0.00235170 Iteration 4 RMS(Cart)= 0.00122108 RMS(Int)= 0.00250510 Iteration 5 RMS(Cart)= 0.00062033 RMS(Int)= 0.00258825 Iteration 6 RMS(Cart)= 0.00031510 RMS(Int)= 0.00263168 Iteration 7 RMS(Cart)= 0.00016004 RMS(Int)= 0.00265403 Iteration 8 RMS(Cart)= 0.00008128 RMS(Int)= 0.00266545 Iteration 9 RMS(Cart)= 0.00004128 RMS(Int)= 0.00267128 Iteration 10 RMS(Cart)= 0.00002097 RMS(Int)= 0.00267424 Iteration 11 RMS(Cart)= 0.00001065 RMS(Int)= 0.00267574 Iteration 12 RMS(Cart)= 0.00000541 RMS(Int)= 0.00267651 Iteration 13 RMS(Cart)= 0.00000275 RMS(Int)= 0.00267689 Iteration 14 RMS(Cart)= 0.00000140 RMS(Int)= 0.00267709 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00267719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672071 1.217439 -0.262590 2 6 0 1.514959 1.442226 1.103267 3 6 0 1.262267 0.382622 1.996008 4 6 0 1.171311 -0.918309 1.460177 5 6 0 1.327687 -1.143007 0.096513 6 6 0 1.579416 -0.077652 -0.774074 7 1 0 1.700824 -0.257466 -1.838736 8 1 0 1.252188 -2.155363 -0.292043 9 1 0 0.973979 -1.760967 2.116382 10 6 0 1.109570 0.681058 3.419428 11 6 0 0.889668 -0.192636 4.430027 12 6 0 0.824906 0.190898 5.820391 13 6 0 0.957076 -0.681671 6.847105 14 6 0 0.977757 -0.382635 8.278405 15 6 0 0.837266 0.918428 8.803169 16 6 0 0.866452 1.143390 10.175397 17 6 0 1.036708 0.078285 11.065814 18 6 0 1.177148 -1.216847 10.565447 19 6 0 1.147409 -1.441911 9.190972 20 1 0 1.257236 -2.454152 8.808189 21 1 0 1.309534 -2.053911 11.246035 22 1 0 1.058865 0.258373 12.137102 23 1 0 0.755353 2.155831 10.555091 24 1 0 0.702113 1.761103 8.131398 25 1 0 1.058666 -1.738807 6.598648 26 1 0 0.760158 1.259675 6.022502 27 1 0 0.850561 -1.261766 4.223185 28 1 0 1.182245 1.738644 3.676055 29 1 0 1.588685 2.454407 1.494747 30 1 0 1.866598 2.054721 -0.927814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393118 0.000000 3 C 2.442565 1.408403 0.000000 4 C 2.789284 2.411971 1.409897 0.000000 5 C 2.412314 2.780657 2.437192 1.390871 0.000000 6 C 1.395515 2.416318 2.825914 2.421803 1.398667 7 H 2.158797 3.402774 3.912455 3.405865 2.160694 8 H 3.398965 3.867633 3.417111 2.146420 1.086988 9 H 3.875273 3.402868 2.166235 1.086103 2.141695 10 C 3.763160 2.471502 1.462363 2.529911 3.796914 11 C 4.961967 3.759135 2.528676 3.070168 4.458073 12 C 6.226888 4.928819 3.854082 4.512406 5.898718 13 C 7.393619 6.149297 4.975842 5.396378 6.776480 14 C 8.717276 7.423025 6.335225 6.841976 8.224596 15 C 9.109023 7.747395 6.841430 7.576591 8.960798 16 C 10.469292 9.100188 8.224223 8.960949 10.345253 17 C 11.403249 10.066847 9.077714 9.658136 11.040915 18 C 11.109324 9.834513 8.717846 9.110165 10.470277 19 C 9.834492 8.594435 7.423585 7.748543 9.101156 20 H 9.794473 8.637940 7.379236 7.507296 8.810072 21 H 11.970030 10.730374 9.565664 9.852498 11.186685 22 H 12.451835 11.106532 10.143895 10.742159 12.124848 23 H 10.896934 9.509113 8.755521 9.609414 10.981428 24 H 8.467315 7.082163 6.313239 7.204484 8.566480 25 H 7.496149 6.366034 5.072102 5.204786 6.534915 26 H 6.351044 4.980154 4.151385 5.072226 6.419683 27 H 5.190714 4.181733 2.798899 2.802688 4.155861 28 H 4.003063 2.611093 2.160499 3.459716 4.597629 29 H 2.150646 1.087752 2.156410 3.398619 3.868406 30 H 1.086925 2.150370 3.421968 3.876188 3.400755 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 2.157850 2.489086 0.000000 9 H 3.399241 4.293224 2.456310 0.000000 10 C 4.287407 5.373890 4.673398 2.771245 0.000000 11 C 5.250870 6.321357 5.126565 2.796377 1.353886 12 C 6.642919 7.722078 6.561201 4.189473 2.466964 13 C 7.670366 8.727940 7.295636 4.852309 3.691782 14 C 9.077575 10.143718 8.756167 6.314296 4.975788 15 C 9.657461 10.741443 9.609539 7.204927 5.395847 16 C 11.040389 12.124272 10.981706 8.567063 6.776133 17 C 11.853346 12.925989 11.577415 9.136691 7.670454 18 C 11.403698 12.452245 10.898236 8.469005 7.394065 19 C 10.067272 11.106918 9.510393 7.083904 6.149727 20 H 9.877820 10.880221 9.105137 6.733574 6.236192 21 H 12.184476 13.213309 11.538667 9.140513 8.293119 22 H 12.926034 14.000080 12.662826 10.222513 8.728063 23 H 11.576594 12.661945 11.683046 9.305961 7.295075 24 H 9.135541 10.221331 9.305678 6.975622 4.851307 25 H 7.575464 8.590471 6.905983 4.483121 3.995720 26 H 6.975176 8.061367 7.195698 4.942447 2.689402 27 H 5.187095 6.203100 4.620293 2.168653 2.118414 28 H 4.822896 5.887809 5.560035 3.837086 1.090700 29 H 3.399847 4.298714 4.955385 4.305075 2.660586 30 H 2.157111 2.490676 4.301920 4.962195 4.621532 11 12 13 14 15 11 C 0.000000 12 C 1.443747 0.000000 13 C 2.466975 1.353878 0.000000 14 C 3.854072 2.528662 1.462350 0.000000 15 C 4.512381 3.070247 2.529992 1.409922 0.000000 16 C 5.898710 4.458144 3.796918 2.437154 1.390852 17 C 6.642943 5.250905 4.287351 2.825876 2.421814 18 C 6.226960 4.961993 3.763099 2.442587 2.789363 19 C 4.928865 3.759107 2.471417 1.408413 2.412008 20 H 4.941444 4.013743 2.660383 2.156377 3.398632 21 H 7.078036 5.891659 4.621456 3.421998 3.876265 22 H 7.722114 6.321403 5.373836 3.912419 3.405861 23 H 6.561231 5.126713 4.673464 3.417100 2.146417 24 H 4.189561 2.796672 2.771562 2.166380 1.086114 25 H 2.668731 2.093822 1.090683 2.160401 3.459744 26 H 2.159157 1.089645 2.118389 2.798862 2.802589 27 H 1.089657 2.159157 2.689389 4.151368 5.072443 28 H 2.093780 2.668592 3.995520 5.071810 5.203754 29 H 4.013892 4.941460 6.235515 7.378350 7.505791 30 H 5.891644 7.077940 8.292433 9.564790 9.851027 16 17 18 19 20 16 C 0.000000 17 C 1.398670 0.000000 18 C 2.412341 1.395513 0.000000 19 C 2.780613 2.416254 1.393098 0.000000 20 H 3.868369 3.399815 2.150650 1.087758 0.000000 21 H 3.400782 2.157121 1.086923 2.150375 2.471036 22 H 2.160686 1.086546 2.158788 3.402718 4.298698 23 H 1.086990 2.157822 3.398966 3.867593 4.955350 24 H 2.141614 3.399210 3.875363 3.402982 4.305181 25 H 4.597515 4.822642 4.002746 2.610779 2.330927 26 H 4.155882 5.187211 5.190895 4.181833 4.669010 27 H 6.419802 6.975095 6.350824 4.979907 4.754937 28 H 6.534179 7.575388 7.496577 6.366431 6.627515 29 H 8.808750 9.877042 9.794135 8.637586 8.814207 30 H 11.185353 12.183684 11.969694 10.730028 10.746675 21 22 23 24 25 21 H 0.000000 22 H 2.490682 0.000000 23 H 4.301912 2.489020 0.000000 24 H 4.962284 4.293150 2.456203 0.000000 25 H 4.664808 5.887547 5.560004 3.837424 0.000000 26 H 6.210230 6.203238 4.620333 2.168465 3.067890 27 H 7.082271 8.061284 7.195976 4.943066 2.431810 28 H 8.467837 8.590445 6.904884 4.481195 4.544170 29 H 10.746649 10.879476 9.103484 6.731405 6.626747 30 H 12.860552 13.212545 11.536993 9.138466 8.467069 26 27 28 29 30 26 H 0.000000 27 H 3.098932 0.000000 28 H 2.431745 3.067870 0.000000 29 H 4.755461 4.668956 2.331441 0.000000 30 H 7.082599 6.210009 4.665175 2.470990 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188935 0.1447176 0.1373995 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.3666590550 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003454 -0.000940 -0.000152 Rot= 1.000000 0.000048 -0.000001 0.000002 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116020106 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009708 -0.000005444 -0.000001088 2 6 0.000010265 -0.000028114 0.000035774 3 6 -0.000021179 -0.000009830 -0.000067420 4 6 0.000016176 0.000007052 0.000000403 5 6 0.000007226 0.000020114 -0.000019299 6 6 -0.000005418 -0.000017416 0.000014868 7 1 -0.000002879 -0.000005009 0.000008146 8 1 0.000003221 0.000002297 -0.000000727 9 1 -0.000017454 0.000014508 -0.000020234 10 6 -0.003943630 0.000599713 -0.000244157 11 6 0.004747447 -0.001130546 0.000021250 12 6 0.004720345 0.001158504 0.000415367 13 6 -0.003946960 -0.000624209 -0.000119945 14 6 -0.000023320 0.000015144 0.000062555 15 6 0.000010627 -0.000011600 0.000001271 16 6 0.000004503 -0.000017510 0.000015979 17 6 -0.000004865 0.000014933 -0.000015610 18 6 0.000014950 0.000009828 0.000002478 19 6 0.000012148 0.000025387 -0.000029782 20 1 -0.000004990 0.000006420 -0.000002560 21 1 -0.000002589 0.000018474 -0.000014569 22 1 -0.000004751 0.000005394 -0.000008340 23 1 -0.000003085 -0.000003455 0.000001623 24 1 -0.000024482 -0.000016562 0.000022709 25 1 -0.000160050 -0.000027931 0.000024097 26 1 -0.000604236 0.000020307 -0.000135969 27 1 -0.000607999 -0.000024528 0.000079582 28 1 -0.000162866 0.000026669 -0.000038104 29 1 -0.000009291 -0.000005652 -0.000001751 30 1 -0.000006569 -0.000016936 0.000013454 ------------------------------------------------------------------- Cartesian Forces: Max 0.004747447 RMS 0.000945189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004407717 RMS 0.000523536 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.00171 0.01685 0.01800 0.01875 Eigenvalues --- 0.01996 0.02028 0.02058 0.02074 0.02109 Eigenvalues --- 0.02141 0.02147 0.02166 0.02172 0.02294 Eigenvalues --- 0.02309 0.02360 0.02442 0.02554 0.02559 Eigenvalues --- 0.02605 0.02648 0.02718 0.02737 0.02840 Eigenvalues --- 0.02895 0.12012 0.12223 0.12719 0.13399 Eigenvalues --- 0.13887 0.14594 0.14923 0.15268 0.15702 Eigenvalues --- 0.15813 0.15899 0.15979 0.15999 0.16025 Eigenvalues --- 0.17234 0.18250 0.20619 0.20980 0.21614 Eigenvalues --- 0.21783 0.21960 0.22387 0.22501 0.23585 Eigenvalues --- 0.24466 0.26900 0.33021 0.33737 0.34597 Eigenvalues --- 0.34848 0.34987 0.35054 0.35093 0.35149 Eigenvalues --- 0.35156 0.35179 0.35205 0.35214 0.35236 Eigenvalues --- 0.35330 0.35420 0.35635 0.36063 0.38461 Eigenvalues --- 0.39474 0.41839 0.42098 0.42308 0.42806 Eigenvalues --- 0.44464 0.45415 0.45834 0.46938 0.47482 Eigenvalues --- 0.48592 0.56731 0.580531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.13158340D-05 EMin= 1.50810844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01698310 RMS(Int)= 0.00007649 Iteration 2 RMS(Cart)= 0.00013125 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 -0.00001 0.00000 0.00000 0.00000 2.63261 R2 2.63714 -0.00001 0.00000 -0.00002 -0.00002 2.63712 R3 2.05399 -0.00002 0.00000 -0.00005 -0.00005 2.05394 R4 2.66150 -0.00005 0.00000 -0.00013 -0.00013 2.66136 R5 2.05555 -0.00001 0.00000 -0.00001 -0.00001 2.05554 R6 2.66432 -0.00001 0.00000 -0.00010 -0.00010 2.66422 R7 2.76347 0.00004 0.00000 0.00028 0.00028 2.76374 R8 2.62837 -0.00001 0.00000 0.00002 0.00002 2.62839 R9 2.05244 -0.00002 0.00000 -0.00005 -0.00005 2.05239 R10 2.64310 -0.00005 0.00000 -0.00010 -0.00010 2.64300 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R13 2.55847 -0.00005 0.00000 -0.00042 -0.00042 2.55805 R14 2.06112 0.00001 0.00000 -0.00001 -0.00001 2.06112 R15 2.72829 0.00036 0.00000 0.00153 0.00153 2.72981 R16 2.05915 0.00003 0.00000 0.00006 0.00006 2.05921 R17 2.55846 -0.00005 0.00000 -0.00041 -0.00041 2.55805 R18 2.05913 0.00003 0.00000 0.00007 0.00007 2.05921 R19 2.76344 0.00004 0.00000 0.00023 0.00023 2.76367 R20 2.06109 0.00001 0.00000 0.00001 0.00001 2.06110 R21 2.66437 -0.00001 0.00000 -0.00009 -0.00009 2.66427 R22 2.66151 -0.00005 0.00000 -0.00013 -0.00013 2.66139 R23 2.62833 -0.00001 0.00000 0.00003 0.00003 2.62836 R24 2.05246 -0.00002 0.00000 -0.00005 -0.00005 2.05241 R25 2.64310 -0.00004 0.00000 -0.00011 -0.00011 2.64299 R26 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05411 R27 2.63714 -0.00001 0.00000 -0.00001 -0.00001 2.63713 R28 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05326 R29 2.63257 -0.00001 0.00000 -0.00003 -0.00003 2.63254 R30 2.05399 -0.00002 0.00000 -0.00006 -0.00006 2.05393 R31 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 A1 2.09625 0.00001 0.00000 0.00003 0.00003 2.09628 A2 2.08971 -0.00001 0.00000 -0.00003 -0.00003 2.08968 A3 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A4 2.11800 0.00000 0.00000 -0.00002 -0.00002 2.11798 A5 2.08904 0.00000 0.00000 -0.00003 -0.00003 2.08902 A6 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 A7 2.05429 -0.00001 0.00000 0.00000 0.00000 2.05429 A8 2.07394 -0.00003 0.00000 -0.00004 -0.00004 2.07391 A9 2.15496 0.00003 0.00000 0.00003 0.00003 2.15499 A10 2.11114 0.00001 0.00000 0.00003 0.00003 2.11117 A11 2.09208 0.00000 0.00000 0.00001 0.00001 2.09209 A12 2.07996 -0.00001 0.00000 -0.00004 -0.00004 2.07992 A13 2.10302 0.00000 0.00000 -0.00002 -0.00002 2.10300 A14 2.08647 0.00000 0.00000 -0.00003 -0.00003 2.08644 A15 2.09370 0.00000 0.00000 0.00005 0.00005 2.09375 A16 2.08368 -0.00001 0.00000 -0.00003 -0.00003 2.08365 A17 2.10053 0.00001 0.00000 0.00001 0.00001 2.10054 A18 2.09898 0.00000 0.00000 0.00002 0.00002 2.09900 A19 2.22917 -0.00002 0.00000 -0.00030 -0.00030 2.22887 A20 2.00418 -0.00001 0.00000 0.00005 0.00005 2.00424 A21 2.04983 0.00003 0.00000 0.00024 0.00024 2.05007 A22 2.15880 0.00017 0.00000 0.00072 0.00070 2.15949 A23 2.09128 0.00030 0.00000 0.00140 0.00137 2.09266 A24 2.02845 -0.00025 0.00000 -0.00092 -0.00095 2.02750 A25 2.15882 0.00016 0.00000 0.00047 0.00044 2.15926 A26 2.02846 -0.00025 0.00000 -0.00080 -0.00083 2.02763 A27 2.09127 0.00031 0.00000 0.00154 0.00151 2.09279 A28 2.22918 -0.00001 0.00000 -0.00010 -0.00010 2.22908 A29 2.04993 0.00003 0.00000 0.00013 0.00013 2.05006 A30 2.00407 -0.00001 0.00000 -0.00003 -0.00003 2.00404 A31 2.15506 0.00004 0.00000 0.00014 0.00014 2.15520 A32 2.07383 -0.00004 0.00000 -0.00018 -0.00018 2.07365 A33 2.05430 -0.00001 0.00000 0.00004 0.00004 2.05434 A34 2.11107 0.00001 0.00000 -0.00002 -0.00002 2.11105 A35 2.09226 0.00000 0.00000 0.00002 0.00002 2.09228 A36 2.07985 -0.00001 0.00000 0.00000 0.00000 2.07984 A37 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A38 2.08649 0.00001 0.00000 0.00003 0.00003 2.08652 A39 2.09365 0.00000 0.00000 -0.00003 -0.00003 2.09362 A40 2.08372 -0.00001 0.00000 0.00000 0.00000 2.08371 A41 2.09895 0.00000 0.00000 -0.00003 -0.00003 2.09892 A42 2.10051 0.00001 0.00000 0.00003 0.00003 2.10055 A43 2.09618 0.00001 0.00000 -0.00001 -0.00001 2.09618 A44 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09725 A45 2.08975 -0.00001 0.00000 0.00001 0.00001 2.08976 A46 2.11805 0.00000 0.00000 -0.00001 -0.00001 2.11804 A47 2.07607 -0.00001 0.00000 -0.00005 -0.00005 2.07602 A48 2.08907 0.00001 0.00000 0.00006 0.00006 2.08913 D1 0.00077 0.00000 0.00000 0.00045 0.00045 0.00122 D2 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D3 -3.14128 0.00000 0.00000 0.00024 0.00024 -3.14104 D4 -0.00065 0.00000 0.00000 -0.00002 -0.00002 -0.00067 D5 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D6 3.14109 0.00000 0.00000 -0.00032 -0.00032 3.14077 D7 -3.14083 0.00000 0.00000 0.00023 0.00023 -3.14059 D8 -0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00016 D9 -0.00143 0.00000 0.00000 -0.00072 -0.00072 -0.00215 D10 3.13925 -0.00001 0.00000 -0.00043 -0.00043 3.13881 D11 3.14112 0.00000 0.00000 -0.00046 -0.00046 3.14066 D12 -0.00139 -0.00001 0.00000 -0.00018 -0.00018 -0.00157 D13 0.00105 0.00000 0.00000 0.00053 0.00053 0.00159 D14 -3.13783 0.00001 0.00000 0.00178 0.00178 -3.13605 D15 -3.13958 0.00000 0.00000 0.00023 0.00023 -3.13934 D16 0.00472 0.00002 0.00000 0.00148 0.00148 0.00620 D17 -3.11850 0.00000 0.00000 0.01128 0.01128 -3.10721 D18 0.02597 0.00007 0.00000 0.01166 0.01166 0.03763 D19 0.02212 -0.00001 0.00000 0.01159 0.01159 0.03371 D20 -3.11659 0.00006 0.00000 0.01196 0.01196 -3.10463 D21 -0.00002 0.00000 0.00000 -0.00009 -0.00008 -0.00010 D22 -3.14068 0.00000 0.00000 0.00029 0.00029 -3.14039 D23 3.13889 -0.00001 0.00000 -0.00132 -0.00132 3.13757 D24 -0.00178 -0.00001 0.00000 -0.00095 -0.00095 -0.00272 D25 -0.00068 0.00000 0.00000 -0.00020 -0.00020 -0.00088 D26 -3.14146 0.00000 0.00000 0.00014 0.00014 -3.14132 D27 3.13998 0.00000 0.00000 -0.00058 -0.00058 3.13940 D28 -0.00080 0.00000 0.00000 -0.00024 -0.00024 -0.00103 D29 3.08000 0.00121 0.00000 0.00583 0.00584 3.08584 D30 0.04600 -0.00125 0.00000 -0.00789 -0.00789 0.03810 D31 -0.06453 0.00114 0.00000 0.00545 0.00545 -0.05908 D32 -3.09854 -0.00132 0.00000 -0.00827 -0.00827 -3.10681 D33 -2.82743 -0.00441 0.00000 0.00000 0.00000 -2.82743 D34 0.21044 -0.00199 0.00000 0.01354 0.01354 0.22398 D35 0.21012 -0.00199 0.00000 0.01339 0.01339 0.22351 D36 -3.03519 0.00042 0.00000 0.02693 0.02693 -3.00826 D37 3.07968 0.00121 0.00000 0.00569 0.00570 3.08538 D38 -0.06532 0.00114 0.00000 0.00528 0.00528 -0.06004 D39 0.04535 -0.00126 0.00000 -0.00818 -0.00819 0.03716 D40 -3.09965 -0.00133 0.00000 -0.00860 -0.00860 -3.10826 D41 0.01645 -0.00001 0.00000 0.00984 0.00984 0.02630 D42 -3.12424 0.00000 0.00000 0.00967 0.00967 -3.11457 D43 -3.12181 0.00006 0.00000 0.01025 0.01025 -3.11156 D44 0.02069 0.00006 0.00000 0.01007 0.01007 0.03076 D45 -3.14019 0.00001 0.00000 0.00034 0.00034 -3.13986 D46 0.00345 0.00002 0.00000 0.00144 0.00144 0.00489 D47 0.00051 0.00000 0.00000 0.00051 0.00051 0.00102 D48 -3.13904 0.00001 0.00000 0.00161 0.00161 -3.13742 D49 3.13984 -0.00001 0.00000 -0.00046 -0.00046 3.13938 D50 -0.00140 -0.00001 0.00000 -0.00027 -0.00027 -0.00167 D51 -0.00091 0.00000 0.00000 -0.00062 -0.00062 -0.00153 D52 3.14104 0.00000 0.00000 -0.00043 -0.00043 3.14061 D53 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D54 -3.14099 0.00000 0.00000 0.00031 0.00031 -3.14067 D55 3.13969 -0.00001 0.00000 -0.00121 -0.00121 3.13849 D56 -0.00143 -0.00001 0.00000 -0.00078 -0.00078 -0.00221 D57 -0.00040 0.00000 0.00000 -0.00019 -0.00019 -0.00059 D58 -3.14152 0.00000 0.00000 0.00020 0.00020 -3.14132 D59 3.14072 0.00000 0.00000 -0.00062 -0.00062 3.14010 D60 -0.00040 0.00000 0.00000 -0.00023 -0.00023 -0.00063 D61 0.00001 0.00000 0.00000 0.00008 0.00008 0.00009 D62 -3.14095 0.00000 0.00000 0.00029 0.00029 -3.14066 D63 3.14113 0.00000 0.00000 -0.00031 -0.00031 3.14082 D64 0.00017 0.00000 0.00000 -0.00011 -0.00011 0.00006 D65 0.00066 0.00000 0.00000 0.00033 0.00033 0.00099 D66 -3.14129 0.00000 0.00000 0.00014 0.00014 -3.14115 D67 -3.14157 0.00000 0.00000 0.00013 0.00013 -3.14144 D68 -0.00033 0.00000 0.00000 -0.00006 -0.00006 -0.00039 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.071266 0.001800 NO RMS Displacement 0.016991 0.001200 NO Predicted change in Energy=-1.573773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684808 1.214484 -0.262832 2 6 0 1.532550 1.439659 1.103510 3 6 0 1.265737 0.382625 1.995075 4 6 0 1.154609 -0.915961 1.457505 5 6 0 1.305922 -1.141035 0.093320 6 6 0 1.572441 -0.078351 -0.776040 7 1 0 1.689705 -0.258387 -1.841116 8 1 0 1.214475 -2.151557 -0.296570 9 1 0 0.944305 -1.756343 2.112559 10 6 0 1.119551 0.681279 3.419283 11 6 0 0.900362 -0.192026 4.430074 12 6 0 0.835143 0.191279 5.821318 13 6 0 0.967847 -0.680883 6.848020 14 6 0 0.981516 -0.382174 8.279595 15 6 0 0.820900 0.916326 8.804799 16 6 0 0.844701 1.140933 10.177204 17 6 0 1.029333 0.078007 11.067269 18 6 0 1.189410 -1.214657 10.566426 19 6 0 1.164930 -1.439372 9.191806 20 1 0 1.289952 -2.449678 8.808592 21 1 0 1.332854 -2.050064 11.246757 22 1 0 1.047029 0.257809 12.138679 23 1 0 0.717693 2.151342 10.557314 24 1 0 0.673190 1.757103 8.133339 25 1 0 1.075417 -1.737460 6.599685 26 1 0 0.756319 1.259335 6.022451 27 1 0 0.849018 -1.260651 4.223133 28 1 0 1.196689 1.738548 3.675899 29 1 0 1.621503 2.450120 1.496254 30 1 0 1.890766 2.049751 -0.927106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393118 0.000000 3 C 2.442490 1.408332 0.000000 4 C 2.789170 2.411867 1.409843 0.000000 5 C 2.412234 2.780616 2.437176 1.390883 0.000000 6 C 1.395504 2.416331 2.825889 2.421756 1.398613 7 H 2.158785 3.402775 3.912417 3.405824 2.160649 8 H 3.398909 3.867587 3.417066 2.146406 1.086982 9 H 3.875131 3.402741 2.166173 1.086078 2.141658 10 C 3.763217 2.471541 1.462510 2.530016 3.797051 11 C 4.961551 3.758735 2.528427 3.069998 4.457861 12 C 6.227822 4.929761 3.855147 4.513413 5.899716 13 C 7.393962 6.149389 4.977034 5.398870 6.778791 14 C 8.718773 7.424211 6.337262 6.845130 8.227770 15 C 9.113570 7.751785 6.845075 7.579667 8.964253 16 C 10.474042 9.104631 8.227973 8.964374 10.349146 17 C 11.405806 10.068953 9.080384 9.661843 11.044913 18 C 11.109409 9.834120 8.719243 9.113883 10.474013 19 C 9.833789 8.593282 7.424471 7.751998 9.104467 20 H 9.791462 8.634471 7.378789 7.510598 8.812988 21 H 11.968784 10.728630 9.566404 9.856338 11.190452 22 H 12.454697 11.108891 10.146729 10.746012 12.129075 23 H 10.903604 9.515508 8.760174 9.612792 10.985487 24 H 8.474284 7.089271 6.318115 7.207204 8.569799 25 H 7.495297 6.364825 5.072811 5.207989 6.537709 26 H 6.353652 4.983075 4.153058 5.072404 6.420159 27 H 5.191216 4.182217 2.799688 2.803728 4.156732 28 H 4.003312 2.611384 2.160663 3.459691 4.597695 29 H 2.150625 1.087746 2.156369 3.398528 3.868360 30 H 1.086898 2.150332 3.421858 3.876048 3.400651 6 7 8 9 10 6 C 0.000000 7 H 1.086531 0.000000 8 H 2.157826 2.489088 0.000000 9 H 3.399150 4.293139 2.456235 0.000000 10 C 4.287527 5.373998 4.673493 2.771325 0.000000 11 C 5.250546 6.321020 5.126362 2.796407 1.353663 12 C 6.643903 7.723042 6.562113 4.190470 2.467946 13 C 7.671693 8.729300 7.298553 4.856105 3.692524 14 C 9.079980 10.146214 8.759885 6.318390 4.977210 15 C 9.661608 10.745710 9.612581 7.207250 5.398908 16 C 11.044900 12.128980 10.985316 8.569867 6.779109 17 C 11.856786 12.929642 11.581971 9.141055 7.672272 18 C 11.405676 12.454391 10.903352 8.474749 7.394667 19 C 10.068585 11.108352 9.515195 7.089773 6.149897 20 H 9.877660 10.880158 9.110354 6.740700 6.235108 21 H 12.185758 13.214760 11.544380 9.147175 8.293074 22 H 12.929773 14.004077 12.667616 10.226947 8.729974 23 H 11.582186 12.667781 11.686254 9.307805 7.298908 24 H 9.140819 10.226693 9.307737 6.976216 4.855816 25 H 7.576345 8.591399 6.910076 4.489081 3.995898 26 H 6.976743 8.062902 7.195423 4.941347 2.691202 27 H 5.187765 6.203741 4.621145 2.170094 2.119069 28 H 4.823077 5.887977 5.560012 3.836924 1.090696 29 H 3.399837 4.298686 4.955332 4.304969 2.660600 30 H 2.157074 2.490650 4.301852 4.962026 4.621535 11 12 13 14 15 11 C 0.000000 12 C 1.444554 0.000000 13 C 2.467793 1.353659 0.000000 14 C 3.855069 2.528517 1.462471 0.000000 15 C 4.513644 3.070351 2.530148 1.409872 0.000000 16 C 5.899948 4.458215 3.797057 2.437108 1.390867 17 C 6.643938 5.250765 4.287394 2.825805 2.421775 18 C 6.227692 4.961674 3.763050 2.442508 2.789304 19 C 4.929499 3.758719 2.471331 1.408345 2.411938 20 H 4.941679 4.013142 2.660118 2.156279 3.398530 21 H 7.078596 5.891241 4.621338 3.421892 3.876174 22 H 7.723112 6.321264 5.373870 3.912339 3.405809 23 H 6.562607 5.126919 4.673642 3.417061 2.146445 24 H 4.191048 2.797048 2.771758 2.166325 1.086086 25 H 2.669499 2.093710 1.090686 2.160489 3.459752 26 H 2.159367 1.089684 2.119140 2.799993 2.804154 27 H 1.089688 2.159280 2.690778 4.152609 5.072641 28 H 2.093730 2.669752 3.996044 5.073241 5.207963 29 H 4.013512 4.942358 6.234729 7.378698 7.510547 30 H 5.891166 7.078805 8.292208 9.565789 9.855923 16 17 18 19 20 16 C 0.000000 17 C 1.398612 0.000000 18 C 2.412285 1.395510 0.000000 19 C 2.780563 2.416234 1.393082 0.000000 20 H 3.868311 3.399813 2.150666 1.087750 0.000000 21 H 3.400691 2.157087 1.086891 2.150341 2.471069 22 H 2.160608 1.086537 2.158798 3.402703 4.298718 23 H 1.086987 2.157751 3.398904 3.867539 4.955289 24 H 2.141604 3.399139 3.875275 3.402883 4.305039 25 H 4.597501 4.822587 4.002668 2.610739 2.330783 26 H 4.157379 5.188473 5.191908 4.182677 4.669488 27 H 6.420171 6.976153 6.352586 4.981913 4.757588 28 H 6.538196 7.577450 7.496721 6.365957 6.625290 29 H 8.813415 9.878355 9.792104 8.634704 8.808418 30 H 11.190438 12.185846 11.968689 10.728149 10.741957 21 22 23 24 25 21 H 0.000000 22 H 2.490682 0.000000 23 H 4.301809 2.488904 0.000000 24 H 4.962162 4.293063 2.456229 0.000000 25 H 4.664683 5.887475 5.559997 3.837428 0.000000 26 H 6.211109 6.204499 4.621920 2.170375 3.068518 27 H 7.084389 8.062308 7.195887 4.942415 2.434462 28 H 8.466995 8.592650 6.910405 4.488113 4.543772 29 H 10.742778 10.881059 9.110924 6.740212 6.624126 30 H 12.857786 13.215055 11.544623 9.146572 8.465243 26 27 28 29 30 26 H 0.000000 27 H 3.097817 0.000000 28 H 2.435134 3.068474 0.000000 29 H 4.759514 4.669306 2.331878 0.000000 30 H 7.085765 6.210391 4.665431 2.470925 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225362 0.1446167 0.1373490 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.3017602524 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001484 -0.000018 0.000091 Rot= 1.000000 0.000009 -0.000004 0.000028 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116036025 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000996 -0.000001670 -0.000007284 2 6 -0.000001255 -0.000002610 0.000011753 3 6 -0.000006994 0.000010562 -0.000020312 4 6 0.000002017 -0.000008234 0.000002484 5 6 0.000002412 -0.000000240 0.000001883 6 6 0.000003471 0.000001561 0.000005725 7 1 -0.000000392 -0.000005497 -0.000000576 8 1 0.000002799 -0.000000975 -0.000004342 9 1 0.000000273 0.000000075 0.000002994 10 6 -0.003911385 0.000582968 -0.000317987 11 6 0.003916014 -0.001200609 0.000478586 12 6 0.003933932 0.001231253 -0.000119614 13 6 -0.003916677 -0.000611228 -0.000054130 14 6 -0.000007690 -0.000006334 0.000017176 15 6 0.000000229 0.000002538 0.000002627 16 6 -0.000004257 0.000004306 -0.000005139 17 6 0.000000272 -0.000009322 -0.000000695 18 6 0.000002585 0.000006624 0.000009808 19 6 -0.000004780 0.000006469 -0.000013325 20 1 0.000004348 0.000000318 0.000002996 21 1 0.000002492 0.000001231 -0.000000898 22 1 0.000000319 0.000002433 -0.000000936 23 1 -0.000001552 0.000000937 -0.000001640 24 1 -0.000003555 0.000002323 0.000003103 25 1 0.000004054 0.000000240 0.000007507 26 1 -0.000007222 0.000005031 -0.000005615 27 1 -0.000004287 -0.000012209 0.000006434 28 1 0.000001013 0.000003987 -0.000004820 29 1 -0.000001748 -0.000001357 0.000003283 30 1 -0.000003438 -0.000002572 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933932 RMS 0.000852910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153983 RMS 0.000488631 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-05 DEPred=-1.57D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 9.9379D-01 1.4849D-01 Trust test= 1.01D+00 RLast= 4.95D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00171 0.01675 0.01794 0.01875 Eigenvalues --- 0.01995 0.02026 0.02057 0.02073 0.02109 Eigenvalues --- 0.02141 0.02147 0.02166 0.02172 0.02295 Eigenvalues --- 0.02309 0.02357 0.02442 0.02550 0.02563 Eigenvalues --- 0.02605 0.02658 0.02717 0.02736 0.02840 Eigenvalues --- 0.02894 0.12027 0.12246 0.12721 0.13399 Eigenvalues --- 0.13905 0.14593 0.14920 0.15262 0.15703 Eigenvalues --- 0.15814 0.15900 0.15979 0.15999 0.16025 Eigenvalues --- 0.17230 0.18263 0.20621 0.20980 0.21615 Eigenvalues --- 0.21783 0.21960 0.22387 0.22500 0.23585 Eigenvalues --- 0.24469 0.26896 0.33014 0.33733 0.34594 Eigenvalues --- 0.34848 0.34987 0.35054 0.35093 0.35149 Eigenvalues --- 0.35155 0.35179 0.35205 0.35214 0.35236 Eigenvalues --- 0.35327 0.35420 0.35631 0.36051 0.38468 Eigenvalues --- 0.39470 0.41840 0.42098 0.42308 0.42806 Eigenvalues --- 0.44461 0.45414 0.45834 0.46938 0.47483 Eigenvalues --- 0.48592 0.56731 0.580571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75012498D-08 EMin= 1.49755698D-03 Quartic linear search produced a step of 0.01720. Iteration 1 RMS(Cart)= 0.00129589 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00001 0.00000 0.00002 0.00002 2.63263 R2 2.63712 0.00000 0.00000 0.00000 0.00000 2.63712 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.66136 -0.00001 0.00000 -0.00004 -0.00004 2.66132 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66422 0.00000 0.00000 0.00001 0.00001 2.66422 R7 2.76374 0.00000 0.00000 0.00003 0.00003 2.76377 R8 2.62839 0.00000 0.00000 0.00000 0.00000 2.62839 R9 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R10 2.64300 0.00000 0.00000 0.00000 0.00000 2.64299 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55805 -0.00001 -0.00001 -0.00003 -0.00004 2.55801 R14 2.06112 0.00000 0.00000 0.00001 0.00001 2.06112 R15 2.72981 0.00001 0.00003 0.00004 0.00007 2.72988 R16 2.05921 0.00001 0.00000 0.00002 0.00002 2.05924 R17 2.55805 -0.00002 -0.00001 -0.00004 -0.00004 2.55800 R18 2.05921 0.00000 0.00000 0.00001 0.00001 2.05922 R19 2.76367 0.00001 0.00000 0.00003 0.00004 2.76371 R20 2.06110 0.00000 0.00000 0.00000 0.00000 2.06109 R21 2.66427 0.00000 0.00000 0.00001 0.00001 2.66428 R22 2.66139 -0.00001 0.00000 -0.00002 -0.00002 2.66136 R23 2.62836 0.00000 0.00000 -0.00001 -0.00001 2.62835 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64299 0.00000 0.00000 0.00001 0.00001 2.64300 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63713 -0.00001 0.00000 -0.00002 -0.00002 2.63711 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63254 0.00000 0.00000 0.00001 0.00001 2.63256 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09628 A2 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11798 0.00000 0.00000 -0.00002 -0.00002 2.11796 A5 2.08902 0.00001 0.00000 0.00003 0.00003 2.08905 A6 2.07618 0.00000 0.00000 -0.00001 -0.00001 2.07617 A7 2.05429 0.00001 0.00000 0.00004 0.00004 2.05433 A8 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 A9 2.15499 -0.00001 0.00000 -0.00005 -0.00005 2.15494 A10 2.11117 0.00000 0.00000 -0.00002 -0.00002 2.11115 A11 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 A12 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A13 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A14 2.08644 0.00001 0.00000 0.00004 0.00004 2.08647 A15 2.09375 0.00000 0.00000 -0.00003 -0.00003 2.09372 A16 2.08365 0.00000 0.00000 0.00002 0.00002 2.08366 A17 2.10054 0.00000 0.00000 0.00002 0.00002 2.10056 A18 2.09900 -0.00001 0.00000 -0.00004 -0.00004 2.09896 A19 2.22887 -0.00002 -0.00001 -0.00008 -0.00009 2.22879 A20 2.00424 0.00000 0.00000 0.00000 0.00000 2.00424 A21 2.05007 0.00001 0.00000 0.00008 0.00008 2.05016 A22 2.15949 0.00005 0.00001 0.00003 0.00004 2.15953 A23 2.09266 0.00017 0.00002 0.00004 0.00006 2.09272 A24 2.02750 -0.00006 -0.00002 -0.00007 -0.00009 2.02741 A25 2.15926 0.00004 0.00001 -0.00007 -0.00006 2.15920 A26 2.02763 -0.00005 -0.00001 0.00001 -0.00001 2.02763 A27 2.09279 0.00017 0.00003 0.00006 0.00008 2.09287 A28 2.22908 0.00000 0.00000 0.00002 0.00002 2.22910 A29 2.05006 0.00001 0.00000 0.00004 0.00004 2.05010 A30 2.00404 -0.00001 0.00000 -0.00005 -0.00005 2.00399 A31 2.15520 0.00001 0.00000 0.00002 0.00002 2.15521 A32 2.07365 -0.00001 0.00000 -0.00002 -0.00002 2.07363 A33 2.05434 0.00000 0.00000 0.00000 0.00001 2.05434 A34 2.11105 0.00000 0.00000 -0.00001 -0.00001 2.11104 A35 2.09228 0.00000 0.00000 0.00002 0.00002 2.09231 A36 2.07984 0.00000 0.00000 -0.00002 -0.00002 2.07983 A37 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A38 2.08652 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A40 2.08371 0.00000 0.00000 0.00000 0.00000 2.08372 A41 2.09892 0.00000 0.00000 -0.00001 -0.00002 2.09891 A42 2.10055 0.00000 0.00000 0.00001 0.00001 2.10056 A43 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09617 A44 2.09725 0.00000 0.00000 0.00002 0.00002 2.09726 A45 2.08976 0.00000 0.00000 -0.00001 -0.00001 2.08975 A46 2.11804 0.00000 0.00000 0.00000 0.00000 2.11804 A47 2.07602 0.00000 0.00000 0.00002 0.00002 2.07603 A48 2.08913 0.00000 0.00000 -0.00002 -0.00002 2.08911 D1 0.00122 0.00000 0.00001 -0.00002 -0.00001 0.00121 D2 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D3 -3.14104 0.00000 0.00000 -0.00002 -0.00001 -3.14106 D4 -0.00067 0.00000 0.00000 -0.00005 -0.00005 -0.00072 D5 0.00033 0.00000 0.00000 0.00004 0.00004 0.00037 D6 3.14077 0.00000 -0.00001 -0.00002 -0.00003 3.14074 D7 -3.14059 0.00000 0.00000 0.00004 0.00005 -3.14055 D8 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D9 -0.00215 0.00000 -0.00001 -0.00003 -0.00004 -0.00219 D10 3.13881 0.00000 -0.00001 -0.00006 -0.00007 3.13875 D11 3.14066 0.00000 -0.00001 0.00001 0.00000 3.14066 D12 -0.00157 0.00000 0.00000 -0.00002 -0.00003 -0.00159 D13 0.00159 0.00000 0.00001 0.00005 0.00006 0.00164 D14 -3.13605 0.00000 0.00003 0.00012 0.00015 -3.13591 D15 -3.13934 0.00000 0.00000 0.00008 0.00008 -3.13926 D16 0.00620 0.00000 0.00003 0.00015 0.00018 0.00638 D17 -3.10721 0.00000 0.00019 0.00067 0.00087 -3.10635 D18 0.03763 0.00000 0.00020 0.00063 0.00083 0.03846 D19 0.03371 0.00000 0.00020 0.00064 0.00084 0.03455 D20 -3.10463 0.00000 0.00021 0.00059 0.00080 -3.10383 D21 -0.00010 0.00000 0.00000 -0.00002 -0.00003 -0.00013 D22 -3.14039 0.00000 0.00000 0.00002 0.00003 -3.14037 D23 3.13757 0.00000 -0.00002 -0.00009 -0.00012 3.13745 D24 -0.00272 0.00000 -0.00002 -0.00005 -0.00006 -0.00279 D25 -0.00088 0.00000 0.00000 -0.00002 -0.00002 -0.00090 D26 -3.14132 0.00000 0.00000 0.00004 0.00004 -3.14127 D27 3.13940 0.00000 -0.00001 -0.00007 -0.00008 3.13933 D28 -0.00103 0.00000 0.00000 0.00000 -0.00001 -0.00104 D29 3.08584 0.00106 0.00010 0.00019 0.00029 3.08613 D30 0.03810 -0.00105 -0.00014 0.00024 0.00011 0.03821 D31 -0.05908 0.00106 0.00009 0.00024 0.00033 -0.05875 D32 -3.10681 -0.00105 -0.00014 0.00029 0.00014 -3.10667 D33 -2.82743 -0.00415 0.00000 0.00000 0.00000 -2.82743 D34 0.22398 -0.00211 0.00023 -0.00002 0.00021 0.22419 D35 0.22351 -0.00211 0.00023 -0.00004 0.00019 0.22370 D36 -3.00826 -0.00006 0.00046 -0.00006 0.00040 -3.00786 D37 3.08538 0.00106 0.00010 0.00023 0.00033 3.08570 D38 -0.06004 0.00106 0.00009 0.00030 0.00039 -0.05965 D39 0.03716 -0.00105 -0.00014 0.00025 0.00011 0.03727 D40 -3.10826 -0.00105 -0.00015 0.00032 0.00017 -3.10809 D41 0.02630 0.00000 0.00017 0.00081 0.00098 0.02727 D42 -3.11457 0.00000 0.00017 0.00086 0.00102 -3.11355 D43 -3.11156 0.00000 0.00018 0.00074 0.00092 -3.11064 D44 0.03076 0.00000 0.00017 0.00079 0.00096 0.03172 D45 -3.13986 0.00000 0.00001 0.00013 0.00014 -3.13972 D46 0.00489 0.00000 0.00002 0.00020 0.00023 0.00511 D47 0.00102 0.00000 0.00001 0.00008 0.00009 0.00111 D48 -3.13742 0.00000 0.00003 0.00015 0.00018 -3.13724 D49 3.13938 0.00000 -0.00001 -0.00016 -0.00017 3.13922 D50 -0.00167 0.00000 0.00000 -0.00003 -0.00003 -0.00170 D51 -0.00153 0.00000 -0.00001 -0.00011 -0.00012 -0.00165 D52 3.14061 0.00000 -0.00001 0.00002 0.00001 3.14062 D53 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D54 -3.14067 0.00000 0.00001 -0.00002 -0.00001 -3.14069 D55 3.13849 0.00000 -0.00002 -0.00007 -0.00009 3.13839 D56 -0.00221 0.00000 -0.00001 -0.00009 -0.00010 -0.00231 D57 -0.00059 0.00000 0.00000 -0.00005 -0.00005 -0.00064 D58 -3.14132 0.00000 0.00000 -0.00004 -0.00004 -3.14136 D59 3.14010 0.00000 -0.00001 -0.00004 -0.00005 3.14005 D60 -0.00063 0.00000 0.00000 -0.00003 -0.00003 -0.00066 D61 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D62 -3.14066 0.00000 0.00000 0.00000 0.00001 -3.14065 D63 3.14082 0.00000 -0.00001 0.00001 0.00001 3.14083 D64 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D65 0.00099 0.00000 0.00001 0.00006 0.00007 0.00106 D66 -3.14115 0.00000 0.00000 -0.00007 -0.00006 -3.14121 D67 -3.14144 0.00000 0.00000 0.00008 0.00008 -3.14136 D68 -0.00039 0.00000 0.00000 -0.00005 -0.00005 -0.00044 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005266 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-2.786474D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685910 1.214089 -0.262861 2 6 0 1.533849 1.439465 1.103479 3 6 0 1.265862 0.382739 1.995027 4 6 0 1.153292 -0.915744 1.457497 5 6 0 1.304428 -1.141014 0.093327 6 6 0 1.572169 -0.078638 -0.776032 7 1 0 1.689245 -0.258852 -1.841100 8 1 0 1.211843 -2.151424 -0.296590 9 1 0 0.941914 -1.755844 2.112566 10 6 0 1.120025 0.681536 3.419259 11 6 0 0.900783 -0.191714 4.430060 12 6 0 0.835559 0.191595 5.821340 13 6 0 0.968211 -0.680628 6.847965 14 6 0 0.981512 -0.382080 8.279597 15 6 0 0.819390 0.916162 8.804987 16 6 0 0.843077 1.140612 10.177415 17 6 0 1.029083 0.077783 11.067319 18 6 0 1.190589 -1.214623 10.566295 19 6 0 1.166186 -1.439185 9.191642 20 1 0 1.292389 -2.449294 8.808298 21 1 0 1.335102 -2.049959 11.246485 22 1 0 1.046719 0.257483 12.138747 23 1 0 0.714906 2.150818 10.557671 24 1 0 0.670508 1.756852 8.133675 25 1 0 1.076106 -1.737159 6.599586 26 1 0 0.756574 1.259647 6.022468 27 1 0 0.849201 -1.260354 4.223190 28 1 0 1.197544 1.738798 3.675798 29 1 0 1.623916 2.449822 1.496239 30 1 0 1.892785 2.049112 -0.927150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393127 0.000000 3 C 2.442467 1.408312 0.000000 4 C 2.789176 2.411879 1.409847 0.000000 5 C 2.412241 2.780632 2.437166 1.390881 0.000000 6 C 1.395502 2.416333 2.825856 2.421747 1.398611 7 H 2.158797 3.402790 3.912387 3.405804 2.160625 8 H 3.398905 3.867605 3.417076 2.146429 1.086985 9 H 3.875138 3.402741 2.166171 1.086078 2.141673 10 C 3.763223 2.471547 1.462527 2.530003 3.797041 11 C 4.961473 3.758677 2.528372 3.069871 4.457730 12 C 6.227848 4.929807 3.855174 4.513344 5.899646 13 C 7.393842 6.149297 4.976982 5.398766 6.778653 14 C 8.718803 7.424268 6.337319 6.845096 8.227714 15 C 9.114026 7.752258 6.845394 7.579773 8.964388 16 C 10.474499 9.105097 8.228280 8.964474 10.349276 17 C 11.405946 10.069115 9.080503 9.661842 11.044899 18 C 11.109213 9.833966 8.719167 9.113776 10.473846 19 C 9.833494 8.593031 7.424325 7.751848 9.104250 20 H 9.790871 8.633943 7.378467 7.510352 8.812631 21 H 11.968381 10.728288 9.566206 9.856155 11.190178 22 H 12.454860 11.109073 10.146859 10.746018 12.129071 23 H 10.904321 9.516219 8.760623 9.612967 10.985727 24 H 8.475107 7.090116 6.318673 7.207440 8.570104 25 H 7.494992 6.364563 5.072666 5.207855 6.537502 26 H 6.353826 4.983266 4.153146 5.072343 6.420127 27 H 5.191109 4.182148 2.799656 2.803620 4.156591 28 H 4.003355 2.611422 2.160683 3.459683 4.597699 29 H 2.150654 1.087747 2.156345 3.398532 3.868376 30 H 1.086894 2.150339 3.421834 3.876050 3.400653 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157810 2.489027 0.000000 9 H 3.399153 4.293131 2.456294 0.000000 10 C 4.287513 5.373986 4.673502 2.771280 0.000000 11 C 5.250423 6.320889 5.126250 2.796243 1.353643 12 C 6.643864 7.722996 6.562042 4.190326 2.467986 13 C 7.671538 8.729127 7.298443 4.856005 3.692501 14 C 9.079943 10.146161 8.759829 6.318311 4.977283 15 C 9.661895 10.745998 9.612637 7.207157 5.399212 16 C 11.045187 12.129271 10.985366 8.569773 6.779390 17 C 11.856828 12.929673 11.581934 9.140973 7.672393 18 C 11.405457 12.454141 10.903225 8.474685 7.394628 19 C 10.068289 11.108023 9.515036 7.089702 6.149796 20 H 9.877128 10.879578 9.110115 6.740662 6.234865 21 H 12.185370 13.214325 11.544179 9.147108 8.292936 22 H 12.929833 14.004127 12.667584 10.226865 8.730101 23 H 11.582668 12.668282 11.686369 9.307703 7.299304 24 H 9.141383 10.227269 9.307901 6.976134 4.856345 25 H 7.576049 8.591072 6.909941 4.489065 3.995809 26 H 6.976805 8.062966 7.195357 4.941140 2.691283 27 H 5.187616 6.203572 4.621031 2.169986 2.119100 28 H 4.823091 5.888000 5.560026 3.836869 1.090699 29 H 3.399853 4.298722 4.955351 4.304952 2.660592 30 H 2.157070 2.490669 4.301836 4.962028 4.621547 11 12 13 14 15 11 C 0.000000 12 C 1.444590 0.000000 13 C 2.467762 1.353636 0.000000 14 C 3.855086 2.528524 1.462490 0.000000 15 C 4.513756 3.070408 2.530181 1.409876 0.000000 16 C 5.900044 4.458260 3.797079 2.437103 1.390863 17 C 6.643967 5.250781 4.287405 2.825798 2.421776 18 C 6.227657 4.961663 3.763055 2.442505 2.789309 19 C 4.929431 3.758683 2.471320 1.408333 2.411935 20 H 4.941557 4.013092 2.660108 2.156280 3.398534 21 H 7.078514 5.891207 4.621326 3.421882 3.876177 22 H 7.723142 6.321278 5.373880 3.912331 3.405803 23 H 6.562745 5.126982 4.673667 3.417056 2.146438 24 H 4.191264 2.797171 2.771820 2.166344 1.086087 25 H 2.669454 2.093711 1.090684 2.160468 3.459741 26 H 2.159400 1.089691 2.119175 2.800088 2.804343 27 H 1.089701 2.159265 2.690667 4.152506 5.072570 28 H 2.093765 2.669873 3.996106 5.073437 5.208484 29 H 4.013470 4.942428 6.234633 7.378773 7.511136 30 H 5.891100 7.078856 8.292089 9.565840 9.856482 16 17 18 19 20 16 C 0.000000 17 C 1.398618 0.000000 18 C 2.412286 1.395501 0.000000 19 C 2.780557 2.416227 1.393088 0.000000 20 H 3.868306 3.399798 2.150658 1.087750 0.000000 21 H 3.400697 2.157089 1.086890 2.150339 2.471043 22 H 2.160604 1.086536 2.158796 3.402702 4.298708 23 H 1.086986 2.157759 3.398903 3.867533 4.955283 24 H 2.141590 3.399135 3.875280 3.402888 4.305057 25 H 4.597470 4.822537 4.002616 2.610681 2.330734 26 H 4.157552 5.188602 5.191989 4.182719 4.669496 27 H 6.420083 6.976035 6.352450 4.981764 4.757437 28 H 6.538693 7.577726 7.496779 6.365933 6.625079 29 H 8.813998 9.878561 9.791928 8.634415 8.807806 30 H 11.191006 12.186033 11.968472 10.727819 10.741279 21 22 23 24 25 21 H 0.000000 22 H 2.490700 0.000000 23 H 4.301818 2.488899 0.000000 24 H 4.962166 4.293046 2.456204 0.000000 25 H 4.664611 5.887424 5.559970 3.837454 0.000000 26 H 6.211163 6.204626 4.622119 2.170671 3.068552 27 H 7.084226 8.062188 7.195817 4.942404 2.434355 28 H 8.466931 8.592936 6.911069 4.488960 4.543739 29 H 10.742381 10.881290 9.111820 6.741272 6.623825 30 H 12.857324 13.215272 11.545512 9.147563 8.464902 26 27 28 29 30 26 H 0.000000 27 H 3.097803 0.000000 28 H 2.435344 3.068533 0.000000 29 H 4.759785 4.669246 2.331914 0.000000 30 H 7.086001 6.210285 4.665488 2.470966 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226155 0.1446137 0.1373500 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.3014673771 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000047 0.000029 -0.000009 Rot= 1.000000 0.000000 0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.116036055 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000422 -0.000000751 -0.000001818 2 6 -0.000000662 -0.000000281 -0.000000709 3 6 -0.000000143 0.000000622 -0.000002406 4 6 0.000001169 -0.000003697 -0.000000362 5 6 0.000001008 -0.000001536 0.000003026 6 6 0.000000771 0.000001709 0.000000582 7 1 0.000000856 -0.000001886 0.000000100 8 1 0.000003101 -0.000000831 -0.000000661 9 1 0.000001316 -0.000000302 0.000000802 10 6 -0.003909734 0.000582759 -0.000340638 11 6 0.003905302 -0.001206313 0.000513944 12 6 0.003923766 0.001237846 -0.000155316 13 6 -0.003917248 -0.000614612 -0.000020845 14 6 0.000000100 -0.000001348 0.000003963 15 6 -0.000001554 0.000001257 -0.000000777 16 6 -0.000001787 0.000001047 -0.000001389 17 6 -0.000000741 -0.000001135 0.000000476 18 6 0.000001339 0.000002445 0.000003252 19 6 0.000000990 0.000002801 -0.000003368 20 1 0.000002231 0.000000805 0.000001122 21 1 0.000001674 0.000001642 0.000000559 22 1 -0.000000593 0.000001360 0.000000107 23 1 -0.000002400 0.000000768 -0.000000648 24 1 -0.000002530 0.000000274 -0.000000051 25 1 0.000001583 0.000000217 0.000002137 26 1 -0.000002396 -0.000000500 0.000000155 27 1 0.000001324 -0.000001080 0.000000520 28 1 -0.000001764 0.000000010 -0.000001261 29 1 -0.000002500 -0.000000585 0.000000129 30 1 -0.000002055 -0.000000702 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003923766 RMS 0.000852369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004149206 RMS 0.000488055 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.96D-08 DEPred=-2.79D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.77D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00174 0.01718 0.01786 0.01877 Eigenvalues --- 0.01989 0.02027 0.02057 0.02073 0.02110 Eigenvalues --- 0.02143 0.02149 0.02166 0.02172 0.02293 Eigenvalues --- 0.02311 0.02360 0.02440 0.02552 0.02558 Eigenvalues --- 0.02604 0.02648 0.02717 0.02734 0.02844 Eigenvalues --- 0.02890 0.12033 0.12308 0.12727 0.13379 Eigenvalues --- 0.13892 0.14584 0.14733 0.15129 0.15705 Eigenvalues --- 0.15811 0.15903 0.15979 0.15996 0.16020 Eigenvalues --- 0.17090 0.18248 0.20562 0.20955 0.21564 Eigenvalues --- 0.21768 0.21958 0.22383 0.22503 0.23591 Eigenvalues --- 0.24345 0.26907 0.33020 0.33686 0.34581 Eigenvalues --- 0.34841 0.34987 0.35053 0.35093 0.35148 Eigenvalues --- 0.35153 0.35179 0.35203 0.35214 0.35236 Eigenvalues --- 0.35342 0.35416 0.35534 0.36011 0.38394 Eigenvalues --- 0.39477 0.41830 0.42119 0.42308 0.42821 Eigenvalues --- 0.44509 0.45450 0.45852 0.46965 0.47494 Eigenvalues --- 0.48586 0.56728 0.581681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.10708273D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21798 -0.21798 Iteration 1 RMS(Cart)= 0.00056806 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00000 0.00000 0.00000 0.00000 2.63263 R2 2.63712 0.00000 0.00000 0.00000 -0.00001 2.63711 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66132 0.00000 -0.00001 0.00001 0.00000 2.66132 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66422 0.00000 0.00000 0.00000 0.00000 2.66423 R7 2.76377 0.00000 0.00001 0.00001 0.00001 2.76379 R8 2.62839 0.00000 0.00000 0.00000 -0.00001 2.62838 R9 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R10 2.64299 0.00000 0.00000 0.00001 0.00001 2.64300 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55801 0.00000 -0.00001 0.00000 -0.00001 2.55801 R14 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R15 2.72988 0.00000 0.00001 -0.00001 0.00001 2.72989 R16 2.05924 0.00000 0.00001 0.00000 0.00000 2.05924 R17 2.55800 0.00000 -0.00001 0.00001 0.00000 2.55800 R18 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R19 2.76371 0.00000 0.00001 0.00000 0.00001 2.76372 R20 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R21 2.66428 0.00000 0.00000 0.00000 0.00000 2.66428 R22 2.66136 0.00000 0.00000 0.00000 -0.00001 2.66136 R23 2.62835 0.00000 0.00000 0.00000 0.00000 2.62835 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64300 0.00000 0.00000 0.00000 0.00000 2.64301 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63711 0.00000 0.00000 0.00000 -0.00001 2.63711 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63256 0.00000 0.00000 0.00000 0.00001 2.63256 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A2 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A5 2.08905 0.00000 0.00001 0.00000 0.00000 2.08905 A6 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 A7 2.05433 0.00000 0.00001 0.00000 0.00001 2.05433 A8 2.07392 0.00000 0.00000 0.00000 0.00001 2.07392 A9 2.15494 0.00000 -0.00001 0.00000 -0.00001 2.15493 A10 2.11115 0.00000 0.00000 0.00000 -0.00001 2.11114 A11 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A12 2.07995 0.00000 0.00001 0.00000 0.00001 2.07996 A13 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A14 2.08647 0.00000 0.00001 0.00000 0.00001 2.08648 A15 2.09372 0.00000 -0.00001 -0.00001 -0.00001 2.09371 A16 2.08366 0.00000 0.00000 0.00000 0.00001 2.08367 A17 2.10056 0.00000 0.00000 0.00000 0.00000 2.10057 A18 2.09896 0.00000 -0.00001 0.00000 -0.00001 2.09895 A19 2.22879 0.00000 -0.00002 0.00001 -0.00001 2.22877 A20 2.00424 0.00000 0.00000 0.00000 0.00000 2.00424 A21 2.05016 0.00000 0.00002 0.00000 0.00002 2.05017 A22 2.15953 0.00005 0.00001 0.00001 0.00002 2.15955 A23 2.09272 0.00016 0.00001 -0.00001 0.00000 2.09272 A24 2.02741 -0.00005 -0.00002 0.00000 -0.00002 2.02739 A25 2.15920 0.00004 -0.00001 0.00000 -0.00002 2.15918 A26 2.02763 -0.00005 0.00000 0.00002 0.00002 2.02765 A27 2.09287 0.00016 0.00002 -0.00001 0.00000 2.09287 A28 2.22910 0.00000 0.00000 -0.00001 0.00000 2.22909 A29 2.05010 0.00000 0.00001 0.00001 0.00002 2.05012 A30 2.00399 0.00000 -0.00001 0.00000 -0.00001 2.00397 A31 2.15521 0.00000 0.00000 -0.00001 0.00000 2.15521 A32 2.07363 0.00000 -0.00001 0.00001 0.00000 2.07363 A33 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 A34 2.11104 0.00000 0.00000 0.00000 0.00000 2.11104 A35 2.09231 0.00000 0.00001 0.00000 0.00000 2.09231 A36 2.07983 0.00000 0.00000 0.00000 0.00000 2.07983 A37 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09363 0.00000 0.00000 0.00000 0.00000 2.09362 A40 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A41 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A42 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A43 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A44 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A45 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A46 2.11804 0.00000 0.00000 0.00000 0.00000 2.11805 A47 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A48 2.08911 0.00000 0.00000 0.00000 -0.00001 2.08910 D1 0.00121 0.00000 0.00000 0.00002 0.00002 0.00122 D2 3.14154 0.00000 -0.00001 0.00000 -0.00001 3.14153 D3 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D4 -0.00072 0.00000 -0.00001 0.00000 -0.00001 -0.00074 D5 0.00037 0.00000 0.00001 0.00001 0.00002 0.00039 D6 3.14074 0.00000 -0.00001 0.00000 -0.00001 3.14073 D7 -3.14055 0.00000 0.00001 0.00002 0.00003 -3.14052 D8 -0.00018 0.00000 -0.00001 0.00001 0.00000 -0.00018 D9 -0.00219 0.00000 -0.00001 -0.00004 -0.00005 -0.00224 D10 3.13875 0.00000 -0.00001 -0.00002 -0.00004 3.13871 D11 3.14066 0.00000 0.00000 -0.00003 -0.00003 3.14063 D12 -0.00159 0.00000 -0.00001 -0.00001 -0.00002 -0.00161 D13 0.00164 0.00000 0.00001 0.00004 0.00005 0.00170 D14 -3.13591 0.00000 0.00003 0.00008 0.00011 -3.13579 D15 -3.13926 0.00000 0.00002 0.00002 0.00004 -3.13922 D16 0.00638 0.00000 0.00004 0.00006 0.00010 0.00648 D17 -3.10635 0.00000 0.00019 0.00043 0.00062 -3.10573 D18 0.03846 0.00000 0.00018 0.00038 0.00056 0.03902 D19 0.03455 0.00000 0.00018 0.00045 0.00063 0.03518 D20 -3.10383 0.00000 0.00017 0.00040 0.00058 -3.10326 D21 -0.00013 0.00000 -0.00001 -0.00002 -0.00002 -0.00015 D22 -3.14037 0.00000 0.00001 0.00000 0.00000 -3.14037 D23 3.13745 0.00000 -0.00003 -0.00006 -0.00008 3.13737 D24 -0.00279 0.00000 -0.00001 -0.00004 -0.00006 -0.00285 D25 -0.00090 0.00000 -0.00001 -0.00001 -0.00001 -0.00092 D26 -3.14127 0.00000 0.00001 0.00000 0.00001 -3.14126 D27 3.13933 0.00000 -0.00002 -0.00002 -0.00004 3.13929 D28 -0.00104 0.00000 0.00000 -0.00001 -0.00001 -0.00106 D29 3.08613 0.00105 0.00006 -0.00002 0.00004 3.08617 D30 0.03821 -0.00105 0.00002 0.00002 0.00004 0.03825 D31 -0.05875 0.00105 0.00007 0.00003 0.00010 -0.05865 D32 -3.10667 -0.00105 0.00003 0.00007 0.00010 -3.10657 D33 -2.82743 -0.00415 0.00000 0.00000 0.00000 -2.82743 D34 0.22419 -0.00211 0.00005 -0.00001 0.00004 0.22423 D35 0.22370 -0.00211 0.00004 -0.00004 0.00000 0.22370 D36 -3.00786 -0.00007 0.00009 -0.00005 0.00004 -3.00782 D37 3.08570 0.00105 0.00007 -0.00001 0.00006 3.08577 D38 -0.05965 0.00105 0.00008 0.00000 0.00008 -0.05957 D39 0.03727 -0.00105 0.00002 -0.00001 0.00002 0.03729 D40 -3.10809 -0.00105 0.00004 0.00000 0.00004 -3.10805 D41 0.02727 0.00000 0.00021 0.00012 0.00033 0.02760 D42 -3.11355 0.00000 0.00022 0.00010 0.00032 -3.11323 D43 -3.11064 0.00000 0.00020 0.00011 0.00031 -3.11033 D44 0.03172 0.00000 0.00021 0.00009 0.00030 0.03203 D45 -3.13972 0.00000 0.00003 -0.00001 0.00002 -3.13970 D46 0.00511 0.00000 0.00005 0.00000 0.00005 0.00517 D47 0.00111 0.00000 0.00002 0.00001 0.00003 0.00114 D48 -3.13724 0.00000 0.00004 0.00002 0.00006 -3.13718 D49 3.13922 0.00000 -0.00004 0.00001 -0.00002 3.13919 D50 -0.00170 0.00000 -0.00001 0.00000 -0.00001 -0.00171 D51 -0.00165 0.00000 -0.00003 0.00000 -0.00003 -0.00168 D52 3.14062 0.00000 0.00000 -0.00002 -0.00002 3.14060 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D55 3.13839 0.00000 -0.00002 -0.00002 -0.00004 3.13835 D56 -0.00231 0.00000 -0.00002 -0.00001 -0.00004 -0.00235 D57 -0.00064 0.00000 -0.00001 0.00001 0.00000 -0.00065 D58 -3.14136 0.00000 -0.00001 0.00001 0.00000 -3.14136 D59 3.14005 0.00000 -0.00001 0.00000 -0.00001 3.14004 D60 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00067 D61 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D62 -3.14065 0.00000 0.00000 0.00001 0.00001 -3.14064 D63 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D64 0.00006 0.00000 0.00000 0.00001 0.00000 0.00007 D65 0.00106 0.00000 0.00001 0.00000 0.00001 0.00107 D66 -3.14121 0.00000 -0.00001 0.00002 0.00000 -3.14121 D67 -3.14136 0.00000 0.00002 -0.00001 0.00001 -3.14135 D68 -0.00044 0.00000 -0.00001 0.00001 0.00000 -0.00045 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-1.518641D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4625 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4446 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3536 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4625 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1077 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7302 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.162 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3504 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6937 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9559 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7042 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4691 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9599 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8675 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1722 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4926 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.546 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9614 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3851 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3533 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2615 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.7 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8345 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4653 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7319 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.9041 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 116.162 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7131 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.1745 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.9126 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.7178 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.462 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8199 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4847 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8101 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7052 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.954 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8805 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1653 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4958 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5483 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9559 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3883 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2586 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3531 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1018 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1643 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7339 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3549 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.948 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6971 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0691 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.997 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9692 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0413 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0214 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9511 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9401 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0104 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1253 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.8371 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9463 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0913 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0942 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.6742 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8662 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.3654 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -177.9806 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 2.2034 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 1.9794 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -177.8366 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0075 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9298 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.7625 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.1598 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0518 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9816 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.8702 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0596 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 176.8222 -DE/DX = 0.0011 ! ! D30 D(3,10,11,27) 2.1893 -DE/DX = -0.0011 ! ! D31 D(28,10,11,12) -3.3659 -DE/DX = 0.0011 ! ! D32 D(28,10,11,27) -177.9988 -DE/DX = -0.0011 ! ! D33 D(10,11,12,13) -161.9999 -DE/DX = -0.0041 ! ! D34 D(10,11,12,26) 12.8454 -DE/DX = -0.0021 ! ! D35 D(27,11,12,13) 12.817 -DE/DX = -0.0021 ! ! D36 D(27,11,12,26) -172.3377 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 176.7978 -DE/DX = 0.0011 ! ! D38 D(11,12,13,25) -3.4178 -DE/DX = 0.0011 ! ! D39 D(26,12,13,14) 2.1354 -DE/DX = -0.0011 ! ! D40 D(26,12,13,25) -178.0802 -DE/DX = -0.0011 ! ! D41 D(12,13,14,15) 1.5626 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -178.3932 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -178.2267 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 1.8175 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.8926 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.2929 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0637 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.7508 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.8638 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0975 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.0946 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9442 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0008 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9481 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.8166 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.1323 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0369 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9865 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.9118 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0378 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0065 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9461 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9561 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0035 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0607 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9783 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9864 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01827913 RMS(Int)= 0.00369465 Iteration 2 RMS(Cart)= 0.00017780 RMS(Int)= 0.00369409 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00369409 Iteration 1 RMS(Cart)= 0.00930809 RMS(Int)= 0.00187637 Iteration 2 RMS(Cart)= 0.00473474 RMS(Int)= 0.00209751 Iteration 3 RMS(Cart)= 0.00240583 RMS(Int)= 0.00234945 Iteration 4 RMS(Cart)= 0.00122175 RMS(Int)= 0.00250251 Iteration 5 RMS(Cart)= 0.00062025 RMS(Int)= 0.00258540 Iteration 6 RMS(Cart)= 0.00031483 RMS(Int)= 0.00262867 Iteration 7 RMS(Cart)= 0.00015980 RMS(Int)= 0.00265092 Iteration 8 RMS(Cart)= 0.00008110 RMS(Int)= 0.00266228 Iteration 9 RMS(Cart)= 0.00004116 RMS(Int)= 0.00266807 Iteration 10 RMS(Cart)= 0.00002089 RMS(Int)= 0.00267101 Iteration 11 RMS(Cart)= 0.00001060 RMS(Int)= 0.00267250 Iteration 12 RMS(Cart)= 0.00000538 RMS(Int)= 0.00267326 Iteration 13 RMS(Cart)= 0.00000273 RMS(Int)= 0.00267365 Iteration 14 RMS(Cart)= 0.00000139 RMS(Int)= 0.00267384 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.00267394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734317 1.208611 -0.248048 2 6 0 1.560849 1.434486 1.115674 3 6 0 1.256374 0.381455 1.999910 4 6 0 1.129533 -0.913784 1.457728 5 6 0 1.302041 -1.139539 0.096164 6 6 0 1.605997 -0.080894 -0.765877 7 1 0 1.739668 -0.261480 -1.828938 8 1 0 1.197821 -2.147370 -0.297489 9 1 0 0.890051 -1.750865 2.107017 10 6 0 1.089461 0.680508 3.421792 11 6 0 0.835575 -0.190298 4.426623 12 6 0 0.770281 0.189722 5.818807 13 6 0 0.938148 -0.679775 6.842636 14 6 0 0.972593 -0.380832 8.273852 15 6 0 0.795917 0.914221 8.802430 16 6 0 0.841057 1.139268 10.174237 17 6 0 1.063652 0.080234 11.060324 18 6 0 1.240038 -1.208991 10.556121 19 6 0 1.194142 -1.434163 9.182100 20 1 0 1.332128 -2.441790 8.796273 21 1 0 1.412940 -2.041379 11.233343 22 1 0 1.097952 0.260387 12.131283 23 1 0 0.701031 2.146950 10.557018 24 1 0 0.618662 1.751875 8.134172 25 1 0 1.060940 -1.734179 6.592109 26 1 0 0.690524 1.257049 6.023445 27 1 0 0.783797 -1.258242 4.216232 28 1 0 1.181443 1.735768 3.681811 29 1 0 1.662469 2.442314 1.512110 30 1 0 1.969277 2.040735 -0.906661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.442526 1.408352 0.000000 4 C 2.789265 2.411931 1.409856 0.000000 5 C 2.412292 2.780645 2.437162 1.390893 0.000000 6 C 1.395506 2.416330 2.825877 2.421806 1.398653 7 H 2.158799 3.402796 3.912419 3.405869 2.160676 8 H 3.398953 3.867624 3.417079 2.146435 1.086990 9 H 3.875257 3.402821 2.166207 1.086108 2.141725 10 C 3.763304 2.471613 1.462546 2.530004 3.797047 11 C 4.961576 3.758767 2.528420 3.069883 4.457749 12 C 6.226896 4.928884 3.854481 4.512848 5.899013 13 C 7.380900 6.136444 4.967843 5.393386 6.771904 14 C 8.702260 7.408167 6.326449 6.838729 8.219414 15 C 9.103758 7.742223 6.838870 7.576117 8.959530 16 C 10.460724 9.091909 8.219877 8.959674 10.342777 17 C 11.384301 10.048744 9.067468 9.654132 11.034378 18 C 11.082382 9.808819 8.702788 9.103851 10.460372 19 C 9.808350 8.569180 7.408386 7.742150 9.091352 20 H 9.761502 8.606360 7.359823 7.498672 8.797083 21 H 11.936837 10.699100 9.547299 9.844513 11.174184 22 H 12.431891 11.087670 10.133334 10.737991 12.117984 23 H 10.894843 9.507148 8.754968 9.609827 10.981425 24 H 8.473572 7.088565 6.317744 7.207054 8.569531 25 H 7.476710 6.346786 5.059880 5.199963 6.527560 26 H 6.357946 4.987501 4.156403 5.074546 6.422636 27 H 5.188318 4.179480 2.797144 2.801343 4.154230 28 H 4.003418 2.611471 2.160687 3.459677 4.597695 29 H 2.150661 1.087752 2.156387 3.398584 3.868395 30 H 1.086925 2.150393 3.421929 3.876169 3.400735 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 2.157850 2.489079 0.000000 9 H 3.399250 4.293234 2.456336 0.000000 10 C 4.287553 5.374038 4.673509 2.771276 0.000000 11 C 5.250484 6.320957 5.126265 2.796231 1.353679 12 C 6.643020 7.722131 6.561545 4.190180 2.467474 13 C 7.661211 8.718578 7.294015 4.855474 3.684486 14 C 9.066855 10.132572 8.754386 6.317726 4.968157 15 C 9.653962 10.737734 9.609547 7.206948 5.393705 16 C 11.034492 12.117995 10.981180 8.569440 6.772568 17 C 11.839727 12.911501 11.574979 9.140283 7.662125 18 C 11.383943 12.431295 10.894182 8.473693 7.381838 19 C 10.048045 11.086737 9.506381 7.088693 6.137095 20 H 9.853098 10.854260 9.099518 6.739359 6.220344 21 H 12.159854 13.187039 11.533326 9.145909 8.278505 22 H 12.911673 13.984703 12.660238 10.226156 8.719622 23 H 11.575414 12.660617 11.683677 9.307589 7.294709 24 H 9.140281 10.226134 9.307655 6.976348 4.855512 25 H 7.561111 8.575754 6.903334 4.488377 3.985277 26 H 6.980192 8.066385 7.197335 4.942243 2.694467 27 H 5.184937 6.200912 4.619052 2.168583 2.117384 28 H 4.823115 5.888037 5.560023 3.836860 1.090708 29 H 3.399852 4.298729 4.955376 4.305031 2.660674 30 H 2.157105 2.490684 4.301913 4.962178 4.621666 11 12 13 14 15 11 C 0.000000 12 C 1.444595 0.000000 13 C 2.467230 1.353672 0.000000 14 C 3.854380 2.528578 1.462509 0.000000 15 C 4.513228 3.070434 2.530187 1.409884 0.000000 16 C 5.899393 4.458297 3.797092 2.437102 1.390876 17 C 6.643131 5.250862 4.287454 2.825827 2.421838 18 C 6.226722 4.961775 3.763134 2.442566 2.789391 19 C 4.928522 3.758776 2.471381 1.408370 2.411979 20 H 4.940609 4.013207 2.660191 2.156325 3.398583 21 H 7.077520 5.891352 4.621440 3.421975 3.876291 22 H 7.722288 6.321369 5.373940 3.912371 3.405875 23 H 6.562208 5.127005 4.673674 3.417056 2.146439 24 H 4.191062 2.797181 2.771833 2.166383 1.086118 25 H 2.669024 2.093770 1.090692 2.160466 3.459737 26 H 2.160022 1.089691 2.117470 2.797597 2.802034 27 H 1.089702 2.159868 2.693779 4.155692 5.074738 28 H 2.093824 2.669469 3.985581 5.060677 5.200414 29 H 4.013576 4.941439 6.219855 7.359839 7.498984 30 H 5.891240 7.077836 8.277439 9.546684 9.844402 16 17 18 19 20 16 C 0.000000 17 C 1.398660 0.000000 18 C 2.412331 1.395505 0.000000 19 C 2.780567 2.416227 1.393106 0.000000 20 H 3.868321 3.399795 2.150660 1.087756 0.000000 21 H 3.400776 2.157124 1.086920 2.150392 2.471066 22 H 2.160661 1.086547 2.158795 3.402710 4.298707 23 H 1.086992 2.157805 3.398950 3.867548 4.955303 24 H 2.141638 3.399230 3.875393 3.402965 4.305140 25 H 4.597465 4.822556 4.002661 2.610710 2.330793 26 H 4.155190 5.185968 5.189265 4.180114 4.667080 27 H 6.422551 6.979358 6.356476 4.985898 4.762167 28 H 6.528650 7.562878 7.478715 6.348370 6.605484 29 H 8.798016 9.854258 9.762408 8.606692 8.776254 30 H 11.174606 12.160281 11.936829 10.698544 10.707283 21 22 23 24 25 21 H 0.000000 22 H 2.490711 0.000000 23 H 4.301898 2.488970 0.000000 24 H 4.962310 4.293152 2.456227 0.000000 25 H 4.664690 5.887454 5.559964 3.837465 0.000000 26 H 6.208426 6.202017 4.620099 2.169143 3.067252 27 H 7.088652 8.065542 7.197760 4.943514 2.438876 28 H 8.446660 8.577721 6.904226 4.487817 4.530440 29 H 10.708322 10.855704 9.100658 6.739284 6.603887 30 H 12.820018 13.187753 11.534109 9.145723 8.444323 26 27 28 29 30 26 H 0.000000 27 H 3.098615 0.000000 28 H 2.439964 3.067217 0.000000 29 H 4.764628 4.666739 2.331994 0.000000 30 H 7.090539 6.207466 4.665594 2.471002 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4957075 0.1449377 0.1377958 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5315602330 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003445 -0.001174 -0.000155 Rot= 1.000000 0.000061 -0.000001 0.000003 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.115439726 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010984 -0.000006381 -0.000001569 2 6 0.000009372 -0.000029062 0.000036634 3 6 -0.000023810 -0.000011102 -0.000077609 4 6 0.000015507 0.000007931 0.000000682 5 6 0.000007215 0.000021046 -0.000015920 6 6 -0.000005667 -0.000017068 0.000014313 7 1 -0.000002945 -0.000004315 0.000007797 8 1 0.000003494 0.000002801 -0.000001390 9 1 -0.000017760 0.000014956 -0.000019469 10 6 -0.004652808 0.000851802 -0.000328488 11 6 0.005476074 -0.001637392 0.000089176 12 6 0.005442957 0.001679633 0.000413840 13 6 -0.004658177 -0.000885875 -0.000103887 14 6 -0.000025700 0.000014649 0.000075384 15 6 0.000011553 -0.000012342 0.000000628 16 6 0.000006574 -0.000020756 0.000017497 17 6 -0.000006668 0.000013780 -0.000014872 18 6 0.000014313 0.000010021 0.000004773 19 6 0.000009640 0.000029552 -0.000036407 20 1 -0.000005498 0.000004774 -0.000001862 21 1 -0.000002849 0.000017359 -0.000014278 22 1 -0.000005405 0.000004516 -0.000008269 23 1 -0.000002375 -0.000003718 0.000001732 24 1 -0.000024841 -0.000016133 0.000021404 25 1 -0.000155937 -0.000035451 0.000030877 26 1 -0.000617286 0.000020483 -0.000153099 27 1 -0.000625333 -0.000026940 0.000095434 28 1 -0.000158302 0.000033194 -0.000044254 29 1 -0.000008904 -0.000003929 -0.000002344 30 1 -0.000007422 -0.000016034 0.000013548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005476074 RMS 0.001111338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005193786 RMS 0.000615744 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00137 0.00174 0.01720 0.01786 0.01877 Eigenvalues --- 0.01990 0.02031 0.02058 0.02073 0.02110 Eigenvalues --- 0.02143 0.02149 0.02166 0.02172 0.02293 Eigenvalues --- 0.02311 0.02360 0.02440 0.02552 0.02558 Eigenvalues --- 0.02605 0.02648 0.02719 0.02734 0.02844 Eigenvalues --- 0.02891 0.12018 0.12288 0.12728 0.13378 Eigenvalues --- 0.13883 0.14575 0.14730 0.15127 0.15704 Eigenvalues --- 0.15811 0.15902 0.15979 0.15996 0.16020 Eigenvalues --- 0.17086 0.18245 0.20561 0.20954 0.21564 Eigenvalues --- 0.21768 0.21958 0.22383 0.22503 0.23591 Eigenvalues --- 0.24343 0.26907 0.33020 0.33687 0.34581 Eigenvalues --- 0.34841 0.34987 0.35053 0.35093 0.35148 Eigenvalues --- 0.35153 0.35179 0.35203 0.35214 0.35236 Eigenvalues --- 0.35342 0.35416 0.35534 0.36011 0.38394 Eigenvalues --- 0.39476 0.41830 0.42119 0.42309 0.42821 Eigenvalues --- 0.44509 0.45450 0.45852 0.46965 0.47494 Eigenvalues --- 0.48586 0.56728 0.581671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.37914837D-05 EMin= 1.36893200D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02203992 RMS(Int)= 0.00012887 Iteration 2 RMS(Cart)= 0.00022197 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000561 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00000 0.00000 0.00006 0.00006 2.63272 R2 2.63712 -0.00001 0.00000 -0.00010 -0.00010 2.63703 R3 2.05399 -0.00002 0.00000 -0.00005 -0.00005 2.05394 R4 2.66140 -0.00005 0.00000 -0.00015 -0.00015 2.66125 R5 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R6 2.66424 -0.00001 0.00000 -0.00004 -0.00004 2.66420 R7 2.76381 0.00005 0.00000 0.00048 0.00048 2.76429 R8 2.62841 -0.00001 0.00000 -0.00005 -0.00005 2.62835 R9 2.05245 -0.00002 0.00000 -0.00006 -0.00006 2.05239 R10 2.64307 -0.00005 0.00000 -0.00002 -0.00002 2.64305 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05411 R12 2.05327 -0.00001 0.00000 -0.00001 -0.00001 2.05326 R13 2.55808 -0.00005 0.00000 -0.00050 -0.00050 2.55758 R14 2.06114 0.00001 0.00000 -0.00001 -0.00001 2.06113 R15 2.72989 0.00044 0.00000 0.00182 0.00182 2.73171 R16 2.05924 0.00004 0.00000 0.00009 0.00009 2.05933 R17 2.55807 -0.00005 0.00000 -0.00047 -0.00047 2.55760 R18 2.05922 0.00004 0.00000 0.00008 0.00008 2.05930 R19 2.76374 0.00005 0.00000 0.00043 0.00043 2.76417 R20 2.06111 0.00001 0.00000 0.00000 0.00000 2.06111 R21 2.66429 -0.00001 0.00000 -0.00007 -0.00007 2.66422 R22 2.66143 -0.00006 0.00000 -0.00023 -0.00023 2.66121 R23 2.62838 -0.00001 0.00000 0.00003 0.00003 2.62841 R24 2.05247 -0.00002 0.00000 -0.00004 -0.00004 2.05242 R25 2.64309 -0.00004 0.00000 -0.00005 -0.00005 2.64304 R26 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R27 2.63712 -0.00002 0.00000 -0.00009 -0.00009 2.63703 R28 2.05328 -0.00001 0.00000 -0.00001 -0.00001 2.05327 R29 2.63259 0.00000 0.00000 0.00008 0.00008 2.63267 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 A1 2.09624 0.00001 0.00000 -0.00006 -0.00006 2.09618 A2 2.08971 -0.00001 0.00000 0.00005 0.00005 2.08976 A3 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A4 2.11798 0.00000 0.00000 -0.00001 -0.00001 2.11797 A5 2.08903 0.00000 0.00000 0.00003 0.00003 2.08906 A6 2.07618 0.00000 0.00000 -0.00002 -0.00002 2.07616 A7 2.05434 0.00000 0.00000 0.00009 0.00009 2.05443 A8 2.07394 -0.00002 0.00000 0.00007 0.00007 2.07401 A9 2.15491 0.00002 0.00000 -0.00016 -0.00016 2.15474 A10 2.11112 0.00001 0.00000 -0.00008 -0.00008 2.11104 A11 2.09209 0.00000 0.00000 -0.00003 -0.00003 2.09205 A12 2.07997 -0.00001 0.00000 0.00010 0.00010 2.08007 A13 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A14 2.08646 0.00001 0.00000 0.00012 0.00012 2.08658 A15 2.09372 0.00000 0.00000 -0.00014 -0.00014 2.09358 A16 2.08368 -0.00001 0.00000 0.00005 0.00005 2.08373 A17 2.10054 0.00001 0.00000 0.00008 0.00008 2.10062 A18 2.09896 0.00000 0.00000 -0.00013 -0.00013 2.09883 A19 2.22878 -0.00005 0.00000 -0.00057 -0.00057 2.22822 A20 2.00421 0.00000 0.00000 0.00002 0.00002 2.00423 A21 2.05019 0.00005 0.00000 0.00055 0.00055 2.05074 A22 2.15870 0.00023 0.00000 0.00117 0.00115 2.15985 A23 2.08983 0.00038 0.00000 0.00141 0.00138 2.09121 A24 2.02832 -0.00032 0.00000 -0.00120 -0.00123 2.02710 A25 2.15834 0.00020 0.00000 0.00037 0.00034 2.15868 A26 2.02857 -0.00030 0.00000 -0.00056 -0.00059 2.02798 A27 2.08999 0.00040 0.00000 0.00165 0.00162 2.09161 A28 2.22910 -0.00001 0.00000 -0.00020 -0.00020 2.22890 A29 2.05013 0.00003 0.00000 0.00043 0.00043 2.05056 A30 2.00395 -0.00002 0.00000 -0.00023 -0.00023 2.00371 A31 2.15519 0.00004 0.00000 0.00009 0.00009 2.15528 A32 2.07365 -0.00004 0.00000 -0.00014 -0.00014 2.07350 A33 2.05435 -0.00001 0.00000 0.00005 0.00005 2.05440 A34 2.11102 0.00001 0.00000 -0.00007 -0.00007 2.11094 A35 2.09232 0.00000 0.00000 0.00006 0.00006 2.09238 A36 2.07984 -0.00001 0.00000 0.00001 0.00001 2.07985 A37 2.10307 0.00000 0.00000 0.00005 0.00005 2.10312 A38 2.08649 0.00000 0.00000 0.00001 0.00001 2.08649 A39 2.09363 0.00000 0.00000 -0.00006 -0.00006 2.09357 A40 2.08373 -0.00001 0.00000 -0.00003 -0.00003 2.08370 A41 2.09893 0.00000 0.00000 -0.00002 -0.00002 2.09890 A42 2.10053 0.00001 0.00000 0.00005 0.00005 2.10058 A43 2.09615 0.00001 0.00000 -0.00004 -0.00004 2.09611 A44 2.09727 0.00000 0.00000 0.00001 0.00001 2.09728 A45 2.08977 -0.00001 0.00000 0.00003 0.00003 2.08980 A46 2.11806 0.00000 0.00000 0.00004 0.00004 2.11810 A47 2.07605 0.00000 0.00000 0.00001 0.00001 2.07605 A48 2.08908 0.00000 0.00000 -0.00004 -0.00004 2.08904 D1 0.00122 0.00000 0.00000 0.00058 0.00058 0.00180 D2 3.14153 0.00000 0.00000 0.00013 0.00013 -3.14152 D3 -3.14105 0.00000 0.00000 0.00027 0.00027 -3.14078 D4 -0.00074 0.00000 0.00000 -0.00019 -0.00019 -0.00093 D5 0.00039 0.00000 0.00000 0.00022 0.00022 0.00061 D6 3.14073 0.00000 0.00000 -0.00033 -0.00033 3.14040 D7 -3.14052 0.00000 0.00000 0.00053 0.00053 -3.13999 D8 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D9 -0.00224 0.00000 0.00000 -0.00121 -0.00121 -0.00345 D10 3.13871 -0.00001 0.00000 -0.00088 -0.00088 3.13784 D11 3.14063 0.00000 0.00000 -0.00076 -0.00076 3.13987 D12 -0.00161 -0.00001 0.00000 -0.00042 -0.00042 -0.00203 D13 0.00170 0.00000 0.00000 0.00107 0.00107 0.00277 D14 -3.13579 0.00001 0.00000 0.00291 0.00291 -3.13288 D15 -3.13922 0.00001 0.00000 0.00072 0.00072 -3.13850 D16 0.00648 0.00002 0.00000 0.00256 0.00256 0.00904 D17 -3.10573 0.00000 0.00000 0.01704 0.01704 -3.08869 D18 0.03902 0.00007 0.00000 0.01683 0.01683 0.05585 D19 0.03518 -0.00001 0.00000 0.01739 0.01739 0.05257 D20 -3.10326 0.00006 0.00000 0.01719 0.01719 -3.08607 D21 -0.00015 0.00000 0.00000 -0.00031 -0.00031 -0.00047 D22 -3.14037 0.00000 0.00000 0.00024 0.00024 -3.14013 D23 3.13737 -0.00001 0.00000 -0.00214 -0.00214 3.13523 D24 -0.00285 -0.00001 0.00000 -0.00159 -0.00159 -0.00444 D25 -0.00092 0.00000 0.00000 -0.00035 -0.00035 -0.00127 D26 -3.14126 0.00000 0.00000 0.00020 0.00020 -3.14107 D27 3.13929 0.00000 0.00000 -0.00090 -0.00090 3.13839 D28 -0.00106 0.00000 0.00000 -0.00036 -0.00036 -0.00142 D29 3.07030 0.00141 0.00000 0.00628 0.00629 3.07658 D30 0.05413 -0.00145 0.00000 -0.00727 -0.00727 0.04685 D31 -0.07452 0.00134 0.00000 0.00649 0.00649 -0.06803 D32 -3.09069 -0.00152 0.00000 -0.00706 -0.00707 -3.09776 D33 -2.76460 -0.00519 0.00000 0.00000 0.00000 -2.76460 D34 0.25616 -0.00238 0.00000 0.01405 0.01405 0.27020 D35 0.25562 -0.00238 0.00000 0.01327 0.01327 0.26889 D36 -3.00681 0.00043 0.00000 0.02732 0.02731 -2.97949 D37 3.06989 0.00141 0.00000 0.00662 0.00663 3.07652 D38 -0.07545 0.00134 0.00000 0.00627 0.00628 -0.06917 D39 0.05316 -0.00145 0.00000 -0.00775 -0.00775 0.04541 D40 -3.09218 -0.00152 0.00000 -0.00810 -0.00810 -3.10028 D41 0.02760 -0.00001 0.00000 0.01253 0.01253 0.04013 D42 -3.11323 0.00000 0.00000 0.01224 0.01224 -3.10099 D43 -3.11033 0.00006 0.00000 0.01287 0.01287 -3.09746 D44 0.03203 0.00007 0.00000 0.01258 0.01258 0.04460 D45 -3.13970 0.00001 0.00000 0.00048 0.00048 -3.13922 D46 0.00517 0.00002 0.00000 0.00191 0.00191 0.00708 D47 0.00114 0.00000 0.00000 0.00077 0.00077 0.00191 D48 -3.13718 0.00001 0.00000 0.00220 0.00220 -3.13498 D49 3.13919 -0.00001 0.00000 -0.00059 -0.00059 3.13860 D50 -0.00171 -0.00001 0.00000 -0.00036 -0.00036 -0.00207 D51 -0.00168 0.00000 0.00000 -0.00087 -0.00087 -0.00255 D52 3.14060 0.00000 0.00000 -0.00064 -0.00064 3.13996 D53 0.00000 0.00000 0.00000 -0.00026 -0.00026 -0.00026 D54 -3.14069 0.00000 0.00000 0.00023 0.00023 -3.14046 D55 3.13835 -0.00001 0.00000 -0.00168 -0.00168 3.13667 D56 -0.00235 -0.00001 0.00000 -0.00119 -0.00119 -0.00353 D57 -0.00065 0.00000 0.00000 -0.00019 -0.00019 -0.00084 D58 -3.14136 0.00000 0.00000 0.00020 0.00020 -3.14116 D59 3.14004 0.00000 0.00000 -0.00068 -0.00068 3.13936 D60 -0.00067 0.00000 0.00000 -0.00030 -0.00030 -0.00096 D61 0.00012 0.00000 0.00000 0.00009 0.00009 0.00021 D62 -3.14064 0.00000 0.00000 0.00037 0.00037 -3.14027 D63 3.14083 0.00000 0.00000 -0.00029 -0.00029 3.14053 D64 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D65 0.00107 0.00000 0.00000 0.00045 0.00045 0.00152 D66 -3.14121 0.00000 0.00000 0.00021 0.00021 -3.14100 D67 -3.14135 0.00000 0.00000 0.00018 0.00018 -3.14117 D68 -0.00045 0.00000 0.00000 -0.00006 -0.00006 -0.00051 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.091013 0.001800 NO RMS Displacement 0.022057 0.001200 NO Predicted change in Energy=-1.700409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752389 1.203359 -0.248230 2 6 0 1.583477 1.430357 1.115912 3 6 0 1.259369 0.381935 1.998520 4 6 0 1.106506 -0.909585 1.454244 5 6 0 1.274300 -1.136412 0.092297 6 6 0 1.598954 -0.082548 -0.768033 7 1 0 1.728651 -0.264068 -1.831420 8 1 0 1.149659 -2.141185 -0.303223 9 1 0 0.848684 -1.742402 2.101939 10 6 0 1.099444 0.681608 3.421337 11 6 0 0.847484 -0.188813 4.426627 12 6 0 0.781409 0.190722 5.819908 13 6 0 0.950949 -0.678379 6.843470 14 6 0 0.977103 -0.380221 8.275258 15 6 0 0.774558 0.910567 8.804882 16 6 0 0.813537 1.134944 10.177003 17 6 0 1.055250 0.079479 11.062301 18 6 0 1.256820 -1.205576 10.557025 19 6 0 1.216977 -1.430097 9.182664 20 1 0 1.374441 -2.434535 8.796004 21 1 0 1.444432 -2.035254 11.233606 22 1 0 1.084458 0.259133 12.133491 23 1 0 0.653210 2.139242 10.560700 24 1 0 0.580573 1.745078 8.137377 25 1 0 1.081925 -1.731806 6.592986 26 1 0 0.685831 1.256891 6.024030 27 1 0 0.784822 -1.256221 4.216228 28 1 0 1.195749 1.736588 3.680916 29 1 0 1.704593 2.435378 1.513976 30 1 0 2.003124 2.031822 -0.905595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393177 0.000000 3 C 2.442476 1.408272 0.000000 4 C 2.789286 2.411908 1.409833 0.000000 5 C 2.412272 2.780590 2.437065 1.390865 0.000000 6 C 1.395454 2.416271 2.825752 2.421779 1.398641 7 H 2.158795 3.402780 3.912286 3.405781 2.160580 8 H 3.398865 3.867565 3.417045 2.146484 1.086987 9 H 3.875240 3.402730 2.166141 1.086078 2.141736 10 C 3.763546 2.471821 1.462801 2.530099 3.797140 11 C 4.960976 3.758222 2.528064 3.069473 4.457189 12 C 6.228204 4.930272 3.855906 4.513909 5.899978 13 C 7.380748 6.136104 4.969198 5.396425 6.774413 14 C 8.703944 7.409596 6.329139 6.842748 8.223198 15 C 9.110473 7.748858 6.844053 7.579909 8.963760 16 C 10.467646 9.098541 8.225167 8.963953 10.347592 17 C 11.387591 10.051595 9.071123 9.658966 11.039355 18 C 11.081610 9.807623 8.704493 9.108831 10.464970 19 C 9.806300 8.566739 7.409263 7.746716 9.095290 20 H 9.755782 8.600285 7.358772 7.503245 8.800549 21 H 11.933817 10.695678 9.547977 9.849732 11.178802 22 H 12.435623 11.090890 10.137224 10.743030 12.123281 23 H 10.904909 9.516930 8.761649 9.613967 10.986498 24 H 8.484398 7.099707 6.324910 7.210277 8.573654 25 H 7.474419 6.344223 5.060485 5.204163 6.530731 26 H 6.362520 4.992543 4.159234 5.074793 6.423367 27 H 5.188170 4.179416 2.797675 2.802176 4.154606 28 H 4.004044 2.612155 2.160922 3.459517 4.597660 29 H 2.150704 1.087746 2.156301 3.398537 3.868334 30 H 1.086899 2.150431 3.421868 3.876164 3.400689 6 7 8 9 10 6 C 0.000000 7 H 1.086537 0.000000 8 H 2.157754 2.488812 0.000000 9 H 3.399229 4.293149 2.456506 0.000000 10 C 4.287687 5.374166 4.673653 2.771194 0.000000 11 C 5.249809 6.320227 5.125871 2.796036 1.353412 12 C 6.644096 7.723141 6.562479 4.191036 2.468858 13 C 7.662238 8.719528 7.297568 4.860526 3.685459 14 C 9.069532 10.135248 8.759059 6.323123 4.970211 15 C 9.659534 10.743415 9.613089 7.209243 5.398197 16 C 11.040515 12.124227 10.985497 8.572457 6.776894 17 C 11.843929 12.915863 11.580821 9.146037 7.664780 18 C 11.385744 12.433126 10.901001 8.481935 7.382701 19 C 10.048789 11.087447 9.512740 7.097171 6.137264 20 H 9.851550 10.852581 9.106729 6.750257 6.218763 21 H 12.160438 13.187599 11.541080 9.155763 8.278399 22 H 12.916298 13.989548 12.666398 10.231997 8.722405 23 H 11.583220 12.668746 11.687316 9.308921 7.300297 24 H 9.147876 10.233848 9.309706 6.975737 4.862225 25 H 7.561214 8.575728 6.908681 4.497111 3.985503 26 H 6.982836 8.069007 7.196957 4.940149 2.697413 27 H 5.184899 6.200744 4.619709 2.170407 2.118023 28 H 4.823377 5.888331 5.559911 3.836273 1.090705 29 H 3.399805 4.298751 4.955310 4.304896 2.660815 30 H 2.157044 2.490702 4.301772 4.962133 4.621910 11 12 13 14 15 11 C 0.000000 12 C 1.445560 0.000000 13 C 2.468098 1.353425 0.000000 14 C 3.855567 2.528442 1.462737 0.000000 15 C 4.514761 3.070553 2.530416 1.409844 0.000000 16 C 5.900874 4.458348 3.797298 2.437030 1.390892 17 C 6.644345 5.250719 4.287630 2.825782 2.421866 18 C 6.227611 4.961446 3.763241 2.442522 2.789381 19 C 4.929219 3.758311 2.471372 1.408249 2.411880 20 H 4.940891 4.012581 2.660041 2.156214 3.398477 21 H 7.078181 5.890899 4.621464 3.421893 3.876247 22 H 7.723507 6.321223 5.374112 3.912322 3.405883 23 H 6.563874 5.127210 4.673911 3.416994 2.146454 24 H 4.192951 2.797681 2.772096 2.166366 1.086095 25 H 2.670000 2.093818 1.090690 2.160511 3.459638 26 H 2.160529 1.089733 2.118263 2.798750 2.803739 27 H 1.089750 2.159964 2.695162 4.156930 5.074527 28 H 2.093930 2.671454 3.986695 5.063266 5.207182 29 H 4.013047 4.942853 6.218276 7.360147 7.506485 30 H 5.890613 7.079168 8.276489 9.547708 9.851901 16 17 18 19 20 16 C 0.000000 17 C 1.398637 0.000000 18 C 2.412251 1.395458 0.000000 19 C 2.780452 2.416198 1.393149 0.000000 20 H 3.868198 3.399743 2.150667 1.087748 0.000000 21 H 3.400675 2.157059 1.086888 2.150421 2.471078 22 H 2.160622 1.086543 2.158780 3.402711 4.298693 23 H 1.086988 2.157745 3.398849 3.867429 4.955176 24 H 2.141638 3.399224 3.875354 3.402848 4.305018 25 H 4.597333 4.822473 4.002638 2.610689 2.330811 26 H 4.156726 5.187191 5.190165 4.180788 4.667403 27 H 6.422565 6.980397 6.358541 4.988233 4.765545 28 H 6.535076 7.566413 7.479367 6.348038 6.602600 29 H 8.805291 9.856085 9.758779 8.601653 8.766583 30 H 11.182285 12.163086 11.934378 10.694666 10.698813 21 22 23 24 25 21 H 0.000000 22 H 2.490700 0.000000 23 H 4.301773 2.488866 0.000000 24 H 4.962237 4.293118 2.456245 0.000000 25 H 4.664638 5.887363 5.559817 3.837345 0.000000 26 H 6.209136 6.203220 4.621795 2.171552 3.068047 27 H 7.091231 8.066544 7.197140 4.942157 2.442013 28 H 8.445813 8.581450 6.912881 4.498729 4.530217 29 H 10.701655 10.857933 9.112427 6.753471 6.599202 30 H 12.814579 13.191063 11.545984 9.158669 8.440511 26 27 28 29 30 26 H 0.000000 27 H 3.097367 0.000000 28 H 2.445467 3.067952 0.000000 29 H 4.771508 4.666482 2.332993 0.000000 30 H 7.096160 6.207138 4.666380 2.471094 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4999581 0.1448000 0.1377434 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4449230221 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001359 0.000214 0.000113 Rot= 1.000000 0.000009 -0.000012 0.000067 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.115457160 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007866 0.000006692 0.000024134 2 6 -0.000005990 -0.000006493 0.000017110 3 6 -0.000008482 -0.000007462 0.000010951 4 6 0.000000408 0.000035436 0.000018649 5 6 0.000013896 0.000014096 -0.000046681 6 6 -0.000001883 -0.000047577 -0.000000796 7 1 -0.000000989 0.000004828 -0.000000710 8 1 -0.000003915 -0.000005186 0.000008662 9 1 0.000007607 -0.000009636 0.000002619 10 6 -0.004598754 0.000838654 -0.000455422 11 6 0.004645102 -0.001705497 0.000612089 12 6 0.004634813 0.001725772 -0.000183877 13 6 -0.004615956 -0.000860345 0.000045390 14 6 -0.000008891 0.000017945 -0.000026430 15 6 0.000002123 -0.000006014 0.000015459 16 6 -0.000000059 -0.000002403 0.000009900 17 6 0.000004562 0.000028407 -0.000009969 18 6 -0.000004971 -0.000015947 -0.000034424 19 6 -0.000002262 -0.000016541 0.000032486 20 1 0.000008061 0.000000149 -0.000003261 21 1 0.000003881 -0.000001382 -0.000004179 22 1 -0.000003332 0.000003378 -0.000004915 23 1 -0.000006328 0.000001345 -0.000000430 24 1 0.000002366 0.000000601 -0.000001928 25 1 0.000001283 0.000002068 -0.000017922 26 1 -0.000021794 0.000007396 -0.000030110 27 1 -0.000031359 -0.000005870 0.000008683 28 1 -0.000003527 0.000000186 0.000009483 29 1 0.000001514 0.000004188 -0.000001594 30 1 0.000000741 -0.000000788 0.000007033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645102 RMS 0.001019145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004918304 RMS 0.000578423 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.74D-05 DEPred=-1.70D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 9.9379D-01 1.7425D-01 Trust test= 1.03D+00 RLast= 5.81D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00174 0.01655 0.01781 0.01877 Eigenvalues --- 0.01990 0.02028 0.02057 0.02073 0.02110 Eigenvalues --- 0.02142 0.02148 0.02166 0.02172 0.02290 Eigenvalues --- 0.02311 0.02357 0.02441 0.02550 0.02559 Eigenvalues --- 0.02604 0.02648 0.02719 0.02735 0.02845 Eigenvalues --- 0.02890 0.12028 0.12277 0.12726 0.13379 Eigenvalues --- 0.13872 0.14586 0.14762 0.15131 0.15704 Eigenvalues --- 0.15811 0.15902 0.15979 0.15996 0.16020 Eigenvalues --- 0.17102 0.18241 0.20562 0.20954 0.21567 Eigenvalues --- 0.21767 0.21959 0.22383 0.22501 0.23590 Eigenvalues --- 0.24344 0.26902 0.33015 0.33690 0.34584 Eigenvalues --- 0.34841 0.34987 0.35053 0.35093 0.35148 Eigenvalues --- 0.35153 0.35178 0.35204 0.35214 0.35236 Eigenvalues --- 0.35337 0.35416 0.35538 0.36022 0.38369 Eigenvalues --- 0.39455 0.41830 0.42126 0.42310 0.42821 Eigenvalues --- 0.44501 0.45448 0.45851 0.46959 0.47496 Eigenvalues --- 0.48586 0.56729 0.581851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50480020D-07 EMin= 1.39408814D-03 Quartic linear search produced a step of 0.03204. Iteration 1 RMS(Cart)= 0.00153887 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 -0.00001 0.00000 -0.00004 -0.00004 2.63268 R2 2.63703 0.00003 0.00000 0.00008 0.00008 2.63710 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.66125 -0.00003 0.00000 -0.00004 -0.00004 2.66121 R5 2.05554 0.00000 0.00000 0.00001 0.00001 2.05555 R6 2.66420 -0.00001 0.00000 -0.00005 -0.00006 2.66414 R7 2.76429 -0.00004 0.00002 -0.00012 -0.00010 2.76419 R8 2.62835 0.00002 0.00000 0.00007 0.00007 2.62842 R9 2.05239 0.00001 0.00000 0.00002 0.00002 2.05241 R10 2.64305 -0.00003 0.00000 -0.00008 -0.00008 2.64296 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55758 -0.00002 -0.00002 -0.00001 -0.00002 2.55756 R14 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R15 2.73171 0.00003 0.00006 0.00004 0.00009 2.73181 R16 2.05933 0.00001 0.00000 0.00000 0.00001 2.05934 R17 2.55760 -0.00003 -0.00001 -0.00004 -0.00005 2.55755 R18 2.05930 0.00000 0.00000 0.00001 0.00001 2.05931 R19 2.76417 -0.00003 0.00001 -0.00009 -0.00008 2.76410 R20 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R21 2.66422 0.00000 0.00000 -0.00001 -0.00001 2.66421 R22 2.66121 0.00001 -0.00001 0.00004 0.00003 2.66124 R23 2.62841 -0.00001 0.00000 -0.00001 -0.00001 2.62839 R24 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R25 2.64304 -0.00002 0.00000 -0.00005 -0.00005 2.64299 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63703 0.00002 0.00000 0.00006 0.00006 2.63709 R28 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 R29 2.63267 -0.00003 0.00000 -0.00008 -0.00008 2.63259 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00001 0.00001 2.05555 A1 2.09618 0.00002 0.00000 0.00008 0.00008 2.09626 A2 2.08976 -0.00001 0.00000 -0.00007 -0.00007 2.08969 A3 2.09724 0.00000 0.00000 -0.00002 -0.00001 2.09723 A4 2.11797 -0.00001 0.00000 -0.00005 -0.00005 2.11792 A5 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A6 2.07616 0.00001 0.00000 0.00004 0.00004 2.07620 A7 2.05443 0.00000 0.00000 -0.00001 -0.00001 2.05442 A8 2.07401 0.00000 0.00000 -0.00003 -0.00003 2.07399 A9 2.15474 0.00000 -0.00001 0.00004 0.00003 2.15477 A10 2.11104 0.00001 0.00000 0.00006 0.00006 2.11110 A11 2.09205 0.00000 0.00000 0.00001 0.00001 2.09207 A12 2.08007 -0.00001 0.00000 -0.00007 -0.00007 2.08000 A13 2.10302 -0.00001 0.00000 -0.00003 -0.00003 2.10299 A14 2.08658 -0.00001 0.00000 -0.00008 -0.00007 2.08651 A15 2.09358 0.00002 0.00000 0.00011 0.00011 2.09369 A16 2.08373 -0.00001 0.00000 -0.00005 -0.00005 2.08367 A17 2.10062 0.00000 0.00000 -0.00002 -0.00002 2.10060 A18 2.09883 0.00001 0.00000 0.00008 0.00007 2.09891 A19 2.22822 -0.00002 -0.00002 -0.00008 -0.00009 2.22813 A20 2.00423 0.00002 0.00000 0.00014 0.00014 2.00436 A21 2.05074 0.00000 0.00002 -0.00006 -0.00004 2.05069 A22 2.15985 0.00004 0.00004 -0.00019 -0.00015 2.15970 A23 2.09121 0.00025 0.00004 0.00016 0.00020 2.09141 A24 2.02710 -0.00007 -0.00004 0.00007 0.00003 2.02712 A25 2.15868 0.00008 0.00001 0.00009 0.00010 2.15878 A26 2.02798 -0.00011 -0.00002 -0.00027 -0.00029 2.02769 A27 2.09161 0.00025 0.00005 0.00019 0.00024 2.09185 A28 2.22890 0.00000 -0.00001 0.00004 0.00003 2.22894 A29 2.05056 -0.00002 0.00001 -0.00017 -0.00015 2.05041 A30 2.00371 0.00002 -0.00001 0.00013 0.00012 2.00384 A31 2.15528 0.00001 0.00000 0.00003 0.00003 2.15531 A32 2.07350 -0.00001 0.00000 -0.00005 -0.00006 2.07345 A33 2.05440 0.00001 0.00000 0.00002 0.00002 2.05443 A34 2.11094 0.00000 0.00000 0.00002 0.00002 2.11096 A35 2.09238 0.00000 0.00000 -0.00002 -0.00002 2.09236 A36 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A37 2.10312 -0.00001 0.00000 -0.00005 -0.00004 2.10307 A38 2.08649 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09357 0.00001 0.00000 0.00004 0.00004 2.09361 A40 2.08370 0.00001 0.00000 0.00003 0.00003 2.08373 A41 2.09890 -0.00001 0.00000 -0.00003 -0.00003 2.09887 A42 2.10058 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A44 2.09728 0.00000 0.00000 0.00002 0.00002 2.09730 A45 2.08980 -0.00001 0.00000 -0.00003 -0.00003 2.08977 A46 2.11810 -0.00001 0.00000 -0.00004 -0.00004 2.11805 A47 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 A48 2.08904 0.00001 0.00000 0.00004 0.00004 2.08908 D1 0.00180 0.00000 0.00002 -0.00010 -0.00008 0.00172 D2 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D3 -3.14078 0.00000 0.00001 -0.00001 0.00000 -3.14079 D4 -0.00093 0.00000 -0.00001 0.00006 0.00006 -0.00087 D5 0.00061 0.00000 0.00001 -0.00008 -0.00007 0.00054 D6 3.14040 0.00000 -0.00001 0.00000 -0.00001 3.14039 D7 -3.13999 0.00000 0.00002 -0.00016 -0.00015 -3.14013 D8 -0.00019 0.00000 0.00000 -0.00009 -0.00009 -0.00028 D9 -0.00345 0.00000 -0.00004 0.00029 0.00025 -0.00319 D10 3.13784 0.00000 -0.00003 0.00017 0.00014 3.13798 D11 3.13987 0.00000 -0.00002 0.00022 0.00020 3.14007 D12 -0.00203 0.00000 -0.00001 0.00010 0.00009 -0.00195 D13 0.00277 0.00000 0.00003 -0.00032 -0.00028 0.00249 D14 -3.13288 0.00000 0.00009 -0.00071 -0.00062 -3.13350 D15 -3.13850 0.00000 0.00002 -0.00019 -0.00017 -3.13867 D16 0.00904 0.00000 0.00008 -0.00058 -0.00050 0.00854 D17 -3.08869 0.00000 0.00055 -0.00330 -0.00275 -3.09144 D18 0.05585 0.00000 0.00054 -0.00306 -0.00253 0.05333 D19 0.05257 0.00000 0.00056 -0.00342 -0.00287 0.04971 D20 -3.08607 0.00000 0.00055 -0.00319 -0.00264 -3.08871 D21 -0.00047 0.00000 -0.00001 0.00015 0.00014 -0.00032 D22 -3.14013 0.00000 0.00001 0.00004 0.00005 -3.14008 D23 3.13523 0.00000 -0.00007 0.00054 0.00047 3.13570 D24 -0.00444 0.00000 -0.00005 0.00043 0.00038 -0.00406 D25 -0.00127 0.00000 -0.00001 0.00005 0.00004 -0.00123 D26 -3.14107 0.00000 0.00001 -0.00003 -0.00002 -3.14109 D27 3.13839 0.00000 -0.00003 0.00016 0.00013 3.13852 D28 -0.00142 0.00000 -0.00001 0.00008 0.00007 -0.00134 D29 3.07658 0.00125 0.00020 0.00004 0.00024 3.07683 D30 0.04685 -0.00125 -0.00023 -0.00038 -0.00061 0.04624 D31 -0.06803 0.00125 0.00021 -0.00019 0.00001 -0.06802 D32 -3.09776 -0.00125 -0.00023 -0.00062 -0.00084 -3.09860 D33 -2.76460 -0.00492 0.00000 0.00000 0.00000 -2.76460 D34 0.27020 -0.00249 0.00045 0.00001 0.00046 0.27066 D35 0.26889 -0.00248 0.00043 0.00042 0.00084 0.26973 D36 -2.97949 -0.00006 0.00088 0.00043 0.00130 -2.97819 D37 3.07652 0.00124 0.00021 -0.00013 0.00008 3.07660 D38 -0.06917 0.00125 0.00020 0.00006 0.00026 -0.06891 D39 0.04541 -0.00125 -0.00025 -0.00012 -0.00037 0.04504 D40 -3.10028 -0.00124 -0.00026 0.00008 -0.00018 -3.10046 D41 0.04013 0.00000 0.00040 -0.00024 0.00016 0.04029 D42 -3.10099 0.00000 0.00039 -0.00015 0.00025 -3.10074 D43 -3.09746 0.00000 0.00041 -0.00043 -0.00002 -3.09748 D44 0.04460 0.00000 0.00040 -0.00034 0.00007 0.04467 D45 -3.13922 0.00000 0.00002 0.00003 0.00005 -3.13917 D46 0.00708 0.00000 0.00006 -0.00007 -0.00001 0.00707 D47 0.00191 0.00000 0.00002 -0.00006 -0.00004 0.00187 D48 -3.13498 0.00000 0.00007 -0.00016 -0.00009 -3.13507 D49 3.13860 0.00000 -0.00002 -0.00008 -0.00010 3.13850 D50 -0.00207 0.00000 -0.00001 0.00010 0.00009 -0.00198 D51 -0.00255 0.00000 -0.00003 0.00001 -0.00001 -0.00256 D52 3.13996 0.00000 -0.00002 0.00019 0.00017 3.14014 D53 -0.00026 0.00000 -0.00001 0.00010 0.00009 -0.00017 D54 -3.14046 0.00000 0.00001 0.00009 0.00010 -3.14036 D55 3.13667 0.00000 -0.00005 0.00020 0.00014 3.13681 D56 -0.00353 0.00000 -0.00004 0.00019 0.00015 -0.00338 D57 -0.00084 0.00000 -0.00001 -0.00008 -0.00008 -0.00092 D58 -3.14116 0.00000 0.00001 -0.00001 0.00000 -3.14116 D59 3.13936 0.00000 -0.00002 -0.00007 -0.00009 3.13927 D60 -0.00096 0.00000 -0.00001 0.00000 -0.00001 -0.00098 D61 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D62 -3.14027 0.00000 0.00001 -0.00008 -0.00006 -3.14034 D63 3.14053 0.00000 -0.00001 -0.00004 -0.00005 3.14049 D64 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D65 0.00152 0.00000 0.00001 0.00000 0.00002 0.00154 D66 -3.14100 0.00000 0.00001 -0.00018 -0.00017 -3.14117 D67 -3.14117 0.00000 0.00001 0.00011 0.00011 -3.14106 D68 -0.00051 0.00000 0.00000 -0.00007 -0.00008 -0.00058 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008149 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-9.531971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750366 1.203656 -0.248517 2 6 0 1.582214 1.430645 1.115698 3 6 0 1.260079 0.381928 1.998643 4 6 0 1.108724 -0.909863 1.454665 5 6 0 1.275728 -1.136692 0.092584 6 6 0 1.598237 -0.082531 -0.768117 7 1 0 1.727361 -0.263939 -1.831593 8 1 0 1.152206 -2.141744 -0.302584 9 1 0 0.852996 -1.743060 2.102718 10 6 0 1.100686 0.681605 3.421463 11 6 0 0.847642 -0.188704 4.426561 12 6 0 0.781928 0.190865 5.819901 13 6 0 0.950374 -0.678358 6.843505 14 6 0 0.976683 -0.380216 8.275252 15 6 0 0.775329 0.910748 8.804886 16 6 0 0.814459 1.135094 10.177000 17 6 0 1.055250 0.079406 11.062244 18 6 0 1.255645 -1.205862 10.556954 19 6 0 1.215590 -1.430356 9.182635 20 1 0 1.372287 -2.434901 8.795935 21 1 0 1.442593 -2.035707 11.233512 22 1 0 1.084584 0.259025 12.133430 23 1 0 0.654966 2.139528 10.560696 24 1 0 0.582205 1.745447 8.137366 25 1 0 1.080380 -1.731881 6.592915 26 1 0 0.687135 1.257165 6.023735 27 1 0 0.782931 -1.255968 4.216031 28 1 0 1.198190 1.736412 3.681293 29 1 0 1.702336 2.435886 1.513523 30 1 0 1.999572 2.032373 -0.906136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393155 0.000000 3 C 2.442406 1.408250 0.000000 4 C 2.789175 2.411860 1.409803 0.000000 5 C 2.412231 2.780632 2.437112 1.390902 0.000000 6 C 1.395495 2.416345 2.825781 2.421748 1.398597 7 H 2.158818 3.402824 3.912314 3.405792 2.160584 8 H 3.398886 3.867609 3.417046 2.146473 1.086989 9 H 3.875140 3.402700 2.166131 1.086088 2.141734 10 C 3.763426 2.471736 1.462747 2.530045 3.797141 11 C 4.960840 3.758151 2.527946 3.069267 4.457050 12 C 6.228107 4.930216 3.855794 4.513721 5.899865 13 C 7.380971 6.136357 4.969186 5.396134 6.774280 14 C 8.704130 7.409797 6.329060 6.842395 8.223001 15 C 9.110466 7.748868 6.843944 7.579678 8.963627 16 C 10.467666 9.098571 8.225045 8.963681 10.347427 17 C 11.387732 10.051732 9.070961 9.658524 11.039065 18 C 11.081910 9.807911 8.704354 9.108285 10.464618 19 C 9.806663 8.567100 7.409190 7.746216 9.094993 20 H 9.756237 8.600730 7.358689 7.502630 8.800171 21 H 11.934202 10.696039 9.547831 9.849104 11.178388 22 H 12.435763 11.091021 10.137052 10.742574 12.122976 23 H 10.904808 9.516843 8.761511 9.613766 10.986371 24 H 8.484172 7.099502 6.324762 7.210159 8.573577 25 H 7.474721 6.344550 5.060417 5.203665 6.530446 26 H 6.361955 4.992003 4.158806 5.074460 6.423048 27 H 5.188244 4.179571 2.797711 2.801977 4.154503 28 H 4.004015 2.612134 2.160964 3.459573 4.597779 29 H 2.150694 1.087752 2.156311 3.398511 3.868382 30 H 1.086893 2.150366 3.421777 3.876047 3.400641 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 2.157782 2.488940 0.000000 9 H 3.399181 4.293147 2.456410 0.000000 10 C 4.287662 5.374139 4.673594 2.771180 0.000000 11 C 5.249700 6.320131 5.125616 2.795764 1.353401 12 C 6.644027 7.723085 6.562240 4.190772 2.468793 13 C 7.662345 8.719677 7.297179 4.859849 3.685440 14 C 9.069591 10.135352 8.758599 6.322406 4.970122 15 C 9.659512 10.743413 9.612791 7.208868 5.398111 16 C 11.040495 12.124231 10.985146 8.572006 6.776789 17 C 11.843923 12.915907 11.580252 9.145239 7.664610 18 C 11.385802 12.433254 10.900281 8.480850 7.382532 19 C 10.048907 11.087635 9.512070 7.096090 6.137156 20 H 9.851690 10.852811 9.105901 6.748887 6.218628 21 H 12.160519 13.187767 11.540237 9.154489 8.278212 22 H 12.916285 13.989586 12.665809 10.231186 8.722225 23 H 11.583149 12.668682 11.687061 9.308658 7.300196 24 H 9.147757 10.233726 9.309560 6.975671 4.862132 25 H 7.561305 8.575883 6.908043 4.495965 3.985403 26 H 6.982418 8.068581 7.196609 4.939963 2.697057 27 H 5.184922 6.200793 4.619399 2.169853 2.118136 28 H 4.823468 5.888407 5.559990 3.836376 1.090704 29 H 3.399875 4.298777 4.955360 4.304895 2.660774 30 H 2.157067 2.490707 4.301808 4.962028 4.621761 11 12 13 14 15 11 C 0.000000 12 C 1.445609 0.000000 13 C 2.468184 1.353398 0.000000 14 C 3.855613 2.528401 1.462696 0.000000 15 C 4.514837 3.070571 2.530397 1.409838 0.000000 16 C 5.900940 4.458356 3.797271 2.437032 1.390885 17 C 6.644341 5.250647 4.287536 2.825730 2.421808 18 C 6.227583 4.961343 3.763131 2.442473 2.789352 19 C 4.929232 3.758244 2.471310 1.408266 2.411906 20 H 4.940859 4.012474 2.659970 2.156234 3.398500 21 H 7.078133 5.890780 4.621346 3.421845 3.876218 22 H 7.723499 6.321147 5.374012 3.912264 3.405817 23 H 6.563947 5.127236 4.673891 3.416997 2.146453 24 H 4.193026 2.797724 2.772085 2.166350 1.086095 25 H 2.669953 2.093699 1.090692 2.160558 3.459676 26 H 2.160385 1.089738 2.118387 2.798961 2.804029 27 H 1.089754 2.160029 2.695420 4.157133 5.074672 28 H 2.093891 2.671260 3.986490 5.062967 5.206893 29 H 4.013075 4.942890 6.218735 7.360569 7.506621 30 H 5.890482 7.079080 8.276823 9.548024 9.851941 16 17 18 19 20 16 C 0.000000 17 C 1.398611 0.000000 18 C 2.412277 1.395489 0.000000 19 C 2.780503 2.416199 1.393109 0.000000 20 H 3.868252 3.399766 2.150658 1.087751 0.000000 21 H 3.400698 2.157097 1.086887 2.150366 2.471048 22 H 2.160574 1.086537 2.158803 3.402699 4.298707 23 H 1.086991 2.157749 3.398891 3.867482 4.955233 24 H 2.141631 3.399173 3.875326 3.402865 4.305027 25 H 4.597382 4.822478 4.002626 2.610718 2.330825 26 H 4.157009 5.187407 5.190354 4.180990 4.667534 27 H 6.422719 6.980545 6.358716 4.988462 4.765789 28 H 6.534756 7.566012 7.478969 6.347715 6.602251 29 H 8.805465 9.856459 9.759380 8.602327 8.767384 30 H 11.182375 12.163385 11.934907 10.695252 10.699542 21 22 23 24 25 21 H 0.000000 22 H 2.490746 0.000000 23 H 4.301816 2.488846 0.000000 24 H 4.962209 4.293060 2.456242 0.000000 25 H 4.664617 5.887362 5.559863 3.837358 0.000000 26 H 6.209307 6.203436 4.622079 2.171834 3.068061 27 H 7.091416 8.066685 7.197259 4.942231 2.442242 28 H 8.445390 8.581037 6.912581 4.498456 4.529953 29 H 10.702373 10.858304 9.112417 6.753273 6.599798 30 H 12.815246 13.191370 11.545895 9.158394 8.440988 26 27 28 29 30 26 H 0.000000 27 H 3.097226 0.000000 28 H 2.444972 3.068016 0.000000 29 H 4.770957 4.666760 2.332950 0.000000 30 H 7.095530 6.207254 4.666295 2.471016 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5002564 0.1448051 0.1377419 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4520214496 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000202 -0.000097 -0.000022 Rot= 1.000000 0.000000 0.000009 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.115457259 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000403 -0.000001907 -0.000004745 2 6 -0.000000984 -0.000002280 0.000002779 3 6 -0.000000182 0.000001953 -0.000001215 4 6 -0.000001539 0.000001192 -0.000003112 5 6 0.000002966 -0.000000554 0.000001768 6 6 0.000000750 0.000001989 -0.000000416 7 1 0.000000477 0.000002675 0.000000182 8 1 0.000001036 -0.000001210 0.000002899 9 1 0.000002950 -0.000001480 -0.000003115 10 6 -0.004597942 0.000814164 -0.000429910 11 6 0.004601313 -0.001702862 0.000662537 12 6 0.004605994 0.001743677 -0.000239077 13 6 -0.004605400 -0.000858526 0.000015299 14 6 -0.000001933 0.000002458 -0.000005370 15 6 -0.000000759 -0.000003690 -0.000003810 16 6 -0.000000294 -0.000000290 0.000004199 17 6 -0.000001148 0.000001686 0.000000590 18 6 0.000000400 0.000001132 -0.000002116 19 6 0.000002283 -0.000001857 0.000007300 20 1 0.000000952 0.000001589 -0.000001171 21 1 0.000000832 0.000001247 0.000001100 22 1 -0.000000580 0.000000369 0.000000364 23 1 -0.000001819 -0.000000871 0.000000288 24 1 -0.000001757 -0.000000614 -0.000003537 25 1 0.000001257 -0.000001148 -0.000002284 26 1 -0.000000603 0.000003077 -0.000001119 27 1 -0.000002193 -0.000000479 0.000005278 28 1 -0.000002026 0.000000351 -0.000000158 29 1 -0.000001310 -0.000000099 -0.000002746 30 1 -0.000000337 0.000000309 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004605994 RMS 0.001015216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004908215 RMS 0.000577168 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.89D-08 DEPred=-9.53D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.93D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00136 0.00175 0.01634 0.01790 0.01875 Eigenvalues --- 0.01989 0.02026 0.02058 0.02074 0.02108 Eigenvalues --- 0.02141 0.02149 0.02166 0.02174 0.02295 Eigenvalues --- 0.02309 0.02353 0.02442 0.02543 0.02559 Eigenvalues --- 0.02605 0.02647 0.02718 0.02735 0.02839 Eigenvalues --- 0.02886 0.11781 0.12113 0.12699 0.13344 Eigenvalues --- 0.13692 0.14598 0.14757 0.15088 0.15689 Eigenvalues --- 0.15808 0.15903 0.15978 0.15994 0.16023 Eigenvalues --- 0.17021 0.18323 0.20552 0.21083 0.21655 Eigenvalues --- 0.21805 0.21977 0.22387 0.22580 0.23611 Eigenvalues --- 0.24226 0.27137 0.33020 0.33679 0.34600 Eigenvalues --- 0.34834 0.34988 0.35054 0.35095 0.35150 Eigenvalues --- 0.35153 0.35179 0.35208 0.35214 0.35238 Eigenvalues --- 0.35323 0.35414 0.35554 0.36064 0.38152 Eigenvalues --- 0.39717 0.41824 0.42274 0.42481 0.43362 Eigenvalues --- 0.44539 0.45525 0.46048 0.47198 0.47487 Eigenvalues --- 0.48594 0.56751 0.577821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55048927D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03074 -0.03074 Iteration 1 RMS(Cart)= 0.00025070 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00000 0.00000 0.00000 0.00000 2.63269 R2 2.63710 0.00000 0.00000 -0.00001 -0.00001 2.63710 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66121 0.00000 0.00000 0.00001 0.00001 2.66121 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66414 0.00000 0.00000 0.00000 0.00000 2.66414 R7 2.76419 0.00001 0.00000 0.00001 0.00001 2.76420 R8 2.62842 0.00000 0.00000 0.00000 0.00000 2.62842 R9 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R10 2.64296 0.00000 0.00000 0.00000 0.00000 2.64297 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55756 -0.00001 0.00000 -0.00002 -0.00002 2.55754 R14 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R15 2.73181 0.00001 0.00000 0.00005 0.00005 2.73185 R16 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R17 2.55755 -0.00001 0.00000 -0.00002 -0.00002 2.55753 R18 2.05931 0.00000 0.00000 0.00001 0.00001 2.05931 R19 2.76410 0.00000 0.00000 0.00000 -0.00001 2.76409 R20 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R21 2.66421 0.00000 0.00000 -0.00001 -0.00001 2.66420 R22 2.66124 0.00000 0.00000 0.00001 0.00001 2.66125 R23 2.62839 0.00000 0.00000 0.00001 0.00001 2.62840 R24 2.05242 0.00000 0.00000 0.00000 0.00000 2.05243 R25 2.64299 0.00000 0.00000 -0.00001 -0.00001 2.64299 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63259 0.00000 0.00000 0.00000 0.00000 2.63259 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A2 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A4 2.11792 0.00000 0.00000 0.00001 0.00001 2.11793 A5 2.08907 0.00000 0.00000 -0.00002 -0.00002 2.08904 A6 2.07620 0.00000 0.00000 0.00001 0.00001 2.07621 A7 2.05442 0.00000 0.00000 -0.00002 -0.00002 2.05441 A8 2.07399 0.00000 0.00000 0.00000 0.00000 2.07398 A9 2.15477 0.00001 0.00000 0.00002 0.00002 2.15479 A10 2.11110 0.00000 0.00000 0.00001 0.00001 2.11111 A11 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 A12 2.08000 0.00000 0.00000 -0.00002 -0.00002 2.07998 A13 2.10299 0.00000 0.00000 0.00001 0.00000 2.10299 A14 2.08651 0.00000 0.00000 -0.00002 -0.00003 2.08648 A15 2.09369 0.00000 0.00000 0.00002 0.00002 2.09371 A16 2.08367 0.00000 0.00000 0.00000 -0.00001 2.08367 A17 2.10060 0.00000 0.00000 -0.00002 -0.00002 2.10059 A18 2.09891 0.00000 0.00000 0.00002 0.00002 2.09893 A19 2.22813 0.00002 0.00000 0.00007 0.00006 2.22819 A20 2.00436 -0.00001 0.00000 -0.00003 -0.00003 2.00434 A21 2.05069 -0.00001 0.00000 -0.00004 -0.00004 2.05066 A22 2.15970 0.00006 0.00000 -0.00004 -0.00004 2.15966 A23 2.09141 0.00023 0.00001 0.00007 0.00007 2.09148 A24 2.02712 -0.00007 0.00000 -0.00002 -0.00002 2.02710 A25 2.15878 0.00007 0.00000 -0.00001 0.00000 2.15877 A26 2.02769 -0.00007 -0.00001 -0.00002 -0.00003 2.02766 A27 2.09185 0.00022 0.00001 0.00003 0.00003 2.09189 A28 2.22894 0.00000 0.00000 0.00000 0.00000 2.22893 A29 2.05041 0.00000 0.00000 -0.00001 -0.00002 2.05039 A30 2.00384 0.00000 0.00000 0.00002 0.00002 2.00386 A31 2.15531 -0.00001 0.00000 -0.00002 -0.00002 2.15529 A32 2.07345 0.00001 0.00000 0.00002 0.00002 2.07347 A33 2.05443 0.00000 0.00000 0.00000 0.00000 2.05442 A34 2.11096 0.00000 0.00000 0.00000 0.00000 2.11097 A35 2.09236 0.00000 0.00000 -0.00002 -0.00002 2.09234 A36 2.07985 0.00000 0.00000 0.00002 0.00002 2.07987 A37 2.10307 0.00000 0.00000 0.00000 0.00000 2.10307 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09361 0.00000 0.00000 -0.00001 0.00000 2.09361 A40 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A41 2.09887 0.00000 0.00000 0.00001 0.00001 2.09888 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10058 A43 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A44 2.09730 0.00000 0.00000 -0.00001 -0.00001 2.09729 A45 2.08977 0.00000 0.00000 0.00001 0.00001 2.08978 A46 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A47 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07604 A48 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 D1 0.00172 0.00000 0.00000 0.00000 0.00000 0.00172 D2 -3.14155 0.00000 0.00000 0.00001 0.00000 -3.14154 D3 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D4 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D5 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D6 3.14039 0.00000 0.00000 -0.00002 -0.00002 3.14038 D7 -3.14013 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D8 -0.00028 0.00000 0.00000 -0.00002 -0.00002 -0.00030 D9 -0.00319 0.00000 0.00001 -0.00001 0.00000 -0.00320 D10 3.13798 0.00000 0.00000 0.00001 0.00002 3.13800 D11 3.14007 0.00000 0.00001 -0.00001 -0.00001 3.14006 D12 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00194 D13 0.00249 0.00000 -0.00001 0.00002 0.00001 0.00250 D14 -3.13350 0.00000 -0.00002 0.00001 0.00000 -3.13350 D15 -3.13867 0.00000 -0.00001 0.00000 -0.00001 -3.13867 D16 0.00854 0.00000 -0.00002 -0.00001 -0.00003 0.00851 D17 -3.09144 0.00000 -0.00008 0.00022 0.00013 -3.09131 D18 0.05333 0.00000 -0.00008 0.00023 0.00015 0.05348 D19 0.04971 0.00000 -0.00009 0.00024 0.00015 0.04986 D20 -3.08871 0.00000 -0.00008 0.00025 0.00017 -3.08854 D21 -0.00032 0.00000 0.00000 -0.00003 -0.00002 -0.00034 D22 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 D23 3.13570 0.00000 0.00001 -0.00002 0.00000 3.13569 D24 -0.00406 0.00000 0.00001 0.00002 0.00003 -0.00403 D25 -0.00123 0.00000 0.00000 0.00002 0.00002 -0.00121 D26 -3.14109 0.00000 0.00000 0.00003 0.00003 -3.14106 D27 3.13852 0.00000 0.00000 -0.00002 -0.00001 3.13851 D28 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D29 3.07683 0.00124 0.00001 0.00010 0.00010 3.07693 D30 0.04624 -0.00124 -0.00002 0.00001 -0.00001 0.04623 D31 -0.06802 0.00124 0.00000 0.00009 0.00009 -0.06793 D32 -3.09860 -0.00124 -0.00003 0.00000 -0.00003 -3.09863 D33 -2.76460 -0.00491 0.00000 0.00000 0.00000 -2.76460 D34 0.27066 -0.00249 0.00001 -0.00001 0.00001 0.27067 D35 0.26973 -0.00249 0.00003 0.00008 0.00011 0.26984 D36 -2.97819 -0.00008 0.00004 0.00008 0.00012 -2.97807 D37 3.07660 0.00124 0.00000 0.00005 0.00005 3.07665 D38 -0.06891 0.00124 0.00001 0.00003 0.00004 -0.06887 D39 0.04504 -0.00124 -0.00001 0.00005 0.00004 0.04509 D40 -3.10046 -0.00124 -0.00001 0.00004 0.00003 -3.10043 D41 0.04029 0.00000 0.00000 0.00012 0.00012 0.04041 D42 -3.10074 0.00000 0.00001 0.00011 0.00012 -3.10063 D43 -3.09748 0.00000 0.00000 0.00014 0.00013 -3.09735 D44 0.04467 0.00000 0.00000 0.00013 0.00013 0.04480 D45 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D46 0.00707 0.00000 0.00000 0.00001 0.00001 0.00708 D47 0.00187 0.00000 0.00000 0.00001 0.00001 0.00188 D48 -3.13507 0.00000 0.00000 0.00002 0.00002 -3.13506 D49 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D50 -0.00198 0.00000 0.00000 -0.00001 0.00000 -0.00199 D51 -0.00256 0.00000 0.00000 -0.00001 -0.00001 -0.00257 D52 3.14014 0.00000 0.00001 -0.00001 -0.00001 3.14013 D53 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D54 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D55 3.13681 0.00000 0.00000 -0.00002 -0.00001 3.13680 D56 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D57 -0.00092 0.00000 0.00000 0.00001 0.00000 -0.00092 D58 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14116 D59 3.13927 0.00000 0.00000 -0.00001 -0.00001 3.13926 D60 -0.00098 0.00000 0.00000 -0.00001 -0.00001 -0.00098 D61 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D62 -3.14034 0.00000 0.00000 0.00001 0.00000 -3.14033 D63 3.14049 0.00000 0.00000 0.00000 -0.00001 3.14048 D64 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D65 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D66 -3.14117 0.00000 -0.00001 0.00001 0.00000 -3.14116 D67 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D68 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000944 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.121194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4627 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3534 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4456 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0898 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3534 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4627 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1071 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7305 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3478 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6946 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9575 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7098 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8308 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4594 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9572 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8666 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1754 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4922 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5481 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9596 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3857 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3556 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2586 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6622 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8415 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.4961 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7416 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.829 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 116.1456 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.6889 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1779 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.8543 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.7087 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.4796 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8114 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4903 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7997 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.71 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9493 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8836 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1666 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4973 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5475 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9552 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3889 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2564 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3547 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0989 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1663 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7348 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3555 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9492 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6952 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0988 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9973 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9539 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0499 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0307 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9313 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9164 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0158 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1829 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.7931 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9125 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1115 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1424 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.5361 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8323 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.4891 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -177.1265 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 3.0555 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 2.8479 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -176.97 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0185 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9131 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.6622 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.2324 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0703 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.971 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.8238 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0769 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 176.2891 -DE/DX = 0.0012 ! ! D30 D(3,10,11,27) 2.6492 -DE/DX = -0.0012 ! ! D31 D(28,10,11,12) -3.8971 -DE/DX = 0.0012 ! ! D32 D(28,10,11,27) -177.537 -DE/DX = -0.0012 ! ! D33 D(10,11,12,13) -158.3999 -DE/DX = -0.0049 ! ! D34 D(10,11,12,26) 15.5079 -DE/DX = -0.0025 ! ! D35 D(27,11,12,13) 15.4545 -DE/DX = -0.0025 ! ! D36 D(27,11,12,26) -170.6377 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 176.276 -DE/DX = 0.0012 ! ! D38 D(11,12,13,25) -3.948 -DE/DX = 0.0012 ! ! D39 D(26,12,13,14) 2.5807 -DE/DX = -0.0012 ! ! D40 D(26,12,13,25) -177.6433 -DE/DX = -0.0012 ! ! D41 D(12,13,14,15) 2.3083 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -177.6596 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -177.4727 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 2.5594 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.861 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.4052 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.1072 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.6265 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.823 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1137 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.1467 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9165 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0096 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9294 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.726 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.1938 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0527 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9754 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.8668 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0559 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.014 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9281 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9366 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0055 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0881 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9756 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9696 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01832690 RMS(Int)= 0.00369350 Iteration 2 RMS(Cart)= 0.00017688 RMS(Int)= 0.00369294 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00369294 Iteration 1 RMS(Cart)= 0.00932959 RMS(Int)= 0.00187449 Iteration 2 RMS(Cart)= 0.00474338 RMS(Int)= 0.00209537 Iteration 3 RMS(Cart)= 0.00240867 RMS(Int)= 0.00234686 Iteration 4 RMS(Cart)= 0.00122231 RMS(Int)= 0.00249951 Iteration 5 RMS(Cart)= 0.00062007 RMS(Int)= 0.00258212 Iteration 6 RMS(Cart)= 0.00031450 RMS(Int)= 0.00262520 Iteration 7 RMS(Cart)= 0.00015950 RMS(Int)= 0.00264734 Iteration 8 RMS(Cart)= 0.00008089 RMS(Int)= 0.00265864 Iteration 9 RMS(Cart)= 0.00004102 RMS(Int)= 0.00266439 Iteration 10 RMS(Cart)= 0.00002080 RMS(Int)= 0.00266731 Iteration 11 RMS(Cart)= 0.00001055 RMS(Int)= 0.00266879 Iteration 12 RMS(Cart)= 0.00000535 RMS(Int)= 0.00266954 Iteration 13 RMS(Cart)= 0.00000271 RMS(Int)= 0.00266992 Iteration 14 RMS(Cart)= 0.00000138 RMS(Int)= 0.00267011 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.00267021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797828 1.197129 -0.231466 2 6 0 1.608618 1.424540 1.129933 3 6 0 1.250756 0.380258 2.004405 4 6 0 1.085594 -0.907448 1.454773 5 6 0 1.273630 -1.134689 0.095491 6 6 0 1.631546 -0.085010 -0.756717 7 1 0 1.776991 -0.266692 -1.818047 8 1 0 1.138831 -2.136522 -0.304154 9 1 0 0.802478 -1.737040 2.096081 10 6 0 1.070546 0.680094 3.424723 11 6 0 0.782933 -0.187273 4.423083 12 6 0 0.717166 0.188480 5.817481 13 6 0 0.920564 -0.677425 6.837578 14 6 0 0.967875 -0.378753 8.268685 15 6 0 0.752412 0.908301 8.802268 16 6 0 0.812806 1.133456 10.173500 17 6 0 1.089551 0.082488 11.053893 18 6 0 1.304398 -1.198895 10.544666 19 6 0 1.243044 -1.424214 9.171257 20 1 0 1.411184 -2.425716 8.781468 21 1 0 1.519248 -2.025072 11.217468 22 1 0 1.135396 0.262707 12.124410 23 1 0 0.641803 2.134795 10.560329 24 1 0 0.531450 1.739211 8.138613 25 1 0 1.065328 -1.728398 6.584335 26 1 0 0.621764 1.253957 6.025321 27 1 0 0.717851 -1.253705 4.208486 28 1 0 1.182600 1.732448 3.688643 29 1 0 1.739956 2.426621 1.532176 30 1 0 2.074529 2.022368 -0.882483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393171 0.000000 3 C 2.442475 1.408294 0.000000 4 C 2.789251 2.411897 1.409809 0.000000 5 C 2.412272 2.780637 2.437117 1.390915 0.000000 6 C 1.395499 2.416344 2.825823 2.421809 1.398638 7 H 2.158806 3.402822 3.912366 3.405870 2.160652 8 H 3.398939 3.867619 3.417039 2.146458 1.086995 9 H 3.875247 3.402777 2.166173 1.086118 2.141768 10 C 3.763507 2.471797 1.462765 2.530063 3.797166 11 C 4.960989 3.758262 2.528033 3.069384 4.457178 12 C 6.226955 4.929060 3.855003 4.513316 5.899288 13 C 7.365794 6.121183 4.958556 5.390244 6.766792 14 C 8.684744 7.390818 6.316432 6.835405 8.213770 15 C 9.098608 7.737203 6.836528 7.575859 8.958428 16 C 10.451681 9.083179 8.215425 8.958565 10.340362 17 C 11.362368 10.027737 9.055821 9.650031 11.027329 18 C 11.050313 9.778147 8.685197 9.097196 10.449417 19 C 9.777036 8.538849 7.390531 7.735371 9.080435 20 H 9.721495 8.567931 7.336743 7.489432 8.782475 21 H 11.896986 10.661433 9.525661 9.836023 11.160263 22 H 12.408853 11.065818 10.121345 10.733727 12.110603 23 H 10.893964 9.506395 8.755173 9.610584 10.981874 24 H 8.482675 7.097950 6.323974 7.210103 8.573327 25 H 7.453214 6.323502 5.045450 5.194879 6.519277 26 H 6.366611 4.996779 4.162540 5.077077 6.425997 27 H 5.185181 4.176595 2.794958 2.799654 4.152081 28 H 4.004039 2.612144 2.160953 3.459572 4.597771 29 H 2.150682 1.087756 2.156367 3.398558 3.868391 30 H 1.086925 2.150417 3.421878 3.876156 3.400717 6 7 8 9 10 6 C 0.000000 7 H 1.086546 0.000000 8 H 2.157842 2.489053 0.000000 9 H 3.399267 4.293250 2.456390 0.000000 10 C 4.287721 5.374207 4.673598 2.771225 0.000000 11 C 5.249851 6.320298 5.125720 2.795907 1.353429 12 C 6.643115 7.722156 6.561849 4.190910 2.468168 13 C 7.650475 8.707583 7.292526 4.859888 3.675994 14 C 9.054536 10.119752 8.752859 6.322446 4.959401 15 C 9.650583 10.734126 9.609745 7.209249 5.391779 16 C 11.028356 12.111451 10.980905 8.572312 6.768896 17 C 11.824227 12.895012 11.572885 9.145244 7.652564 18 C 11.360855 12.406813 10.890521 8.480572 7.367420 19 C 10.025422 11.062991 9.502719 7.095779 6.122134 20 H 9.823667 10.823350 9.094302 6.748273 6.201355 21 H 12.130851 13.156100 11.528439 9.154038 8.261121 22 H 12.895368 13.967248 12.658022 10.231188 8.709935 23 H 11.575088 12.660172 11.684527 9.309157 7.294987 24 H 9.146851 10.232794 9.309701 6.976386 4.861389 25 H 7.544029 8.558216 6.900960 4.495952 3.972909 26 H 6.986310 8.072505 7.198955 4.941421 2.700709 27 H 5.182077 6.197989 4.617414 2.168646 2.116189 28 H 4.823478 5.888420 5.559971 3.836416 1.090714 29 H 3.399864 4.298755 4.955374 4.304988 2.660864 30 H 2.157103 2.490703 4.301902 4.962167 4.621873 11 12 13 14 15 11 C 0.000000 12 C 1.445635 0.000000 13 C 2.467585 1.353425 0.000000 14 C 3.854804 2.528440 1.462706 0.000000 15 C 4.514252 3.070560 2.530377 1.409838 0.000000 16 C 5.900212 4.458365 3.797272 2.437036 1.390905 17 C 6.643375 5.250706 4.287580 2.825763 2.421868 18 C 6.226482 4.961444 3.763212 2.442534 2.789429 19 C 4.928172 3.758344 2.471386 1.408313 2.411950 20 H 4.939721 4.012593 2.660064 2.156276 3.398541 21 H 7.076957 5.890925 4.621473 3.421944 3.876326 22 H 7.722509 6.321217 5.374067 3.912308 3.405892 23 H 6.563360 5.127224 4.673881 3.416999 2.146462 24 H 4.192820 2.797661 2.772044 2.166370 1.086128 25 H 2.669423 2.093729 1.090703 2.160572 3.459671 26 H 2.161084 1.089742 2.116431 2.796107 2.801425 27 H 1.089754 2.160733 2.699132 4.160921 5.077233 28 H 2.093911 2.670658 3.973907 5.047777 5.197445 29 H 4.013188 4.941580 6.201112 7.338036 7.492314 30 H 5.890651 7.077789 8.259531 9.525436 9.837863 16 17 18 19 20 16 C 0.000000 17 C 1.398648 0.000000 18 C 2.412320 1.395498 0.000000 19 C 2.780517 2.416202 1.393120 0.000000 20 H 3.868271 3.399773 2.150666 1.087756 0.000000 21 H 3.400769 2.157129 1.086918 2.150417 2.471091 22 H 2.160630 1.086548 2.158803 3.402705 4.298714 23 H 1.086995 2.157788 3.398936 3.867500 4.955256 24 H 2.141697 3.399275 3.875436 3.402937 4.305091 25 H 4.597399 4.822536 4.002718 2.610801 2.330936 26 H 4.154324 5.184371 5.187191 4.177979 4.664710 27 H 6.425647 6.984495 6.363507 4.993396 4.771424 28 H 6.522952 7.548373 7.457389 6.326707 6.578711 29 H 8.786600 9.827567 9.724147 8.569213 8.729576 30 H 11.163192 12.133029 11.897453 10.660582 10.659148 21 22 23 24 25 21 H 0.000000 22 H 2.490747 0.000000 23 H 4.301888 2.488916 0.000000 24 H 4.962350 4.293181 2.456293 0.000000 25 H 4.664759 5.887431 5.559871 3.837332 0.000000 26 H 6.206118 6.200427 4.619803 2.170168 3.066543 27 H 7.096694 8.070670 7.199557 4.943499 2.447597 28 H 8.421133 8.562974 6.904665 4.497362 4.514004 29 H 10.661667 10.827901 9.099375 6.751149 6.575987 30 H 12.771019 13.158938 11.532705 9.156497 8.416656 26 27 28 29 30 26 H 0.000000 27 H 3.098142 0.000000 28 H 2.450215 3.066486 0.000000 29 H 4.776384 4.663917 2.332996 0.000000 30 H 7.100615 6.204127 4.666346 2.471020 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699183 0.1451771 0.1382621 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.7198108617 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003405 -0.001500 -0.000155 Rot= 1.000000 0.000074 0.000000 -0.000008 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114765052 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012935 -0.000009945 -0.000004398 2 6 0.000006976 -0.000030423 0.000040432 3 6 -0.000027073 -0.000010115 -0.000089637 4 6 0.000013960 0.000009455 0.000001210 5 6 0.000006971 0.000019627 -0.000011536 6 6 -0.000004792 -0.000014407 0.000013403 7 1 -0.000002993 -0.000002689 0.000006966 8 1 0.000002517 0.000003360 -0.000001188 9 1 -0.000017640 0.000015843 -0.000020879 10 6 -0.005317493 0.001133091 -0.000415439 11 6 0.006164786 -0.002217107 0.000171501 12 6 0.006120527 0.002276255 0.000391565 13 6 -0.005323144 -0.001180593 -0.000076662 14 6 -0.000030973 0.000011567 0.000087751 15 6 0.000012131 -0.000011283 -0.000000953 16 6 0.000009459 -0.000022633 0.000017091 17 6 -0.000007064 0.000013301 -0.000014472 18 6 0.000013886 0.000010146 0.000006148 19 6 0.000006665 0.000032791 -0.000038912 20 1 -0.000005770 0.000003308 -0.000001502 21 1 -0.000004385 0.000016368 -0.000014296 22 1 -0.000005478 0.000004007 -0.000008146 23 1 -0.000001203 -0.000003820 0.000002090 24 1 -0.000024054 -0.000016441 0.000018622 25 1 -0.000151819 -0.000043310 0.000037095 26 1 -0.000632631 0.000020565 -0.000166583 27 1 -0.000646997 -0.000028359 0.000110135 28 1 -0.000152372 0.000040099 -0.000050110 29 1 -0.000007163 -0.000002973 -0.000003198 30 1 -0.000007770 -0.000015686 0.000013903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006164786 RMS 0.001274347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005944664 RMS 0.000703859 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00136 0.00175 0.01636 0.01790 0.01875 Eigenvalues --- 0.01990 0.02029 0.02059 0.02074 0.02109 Eigenvalues --- 0.02141 0.02149 0.02166 0.02174 0.02295 Eigenvalues --- 0.02309 0.02353 0.02443 0.02543 0.02559 Eigenvalues --- 0.02605 0.02647 0.02721 0.02735 0.02839 Eigenvalues --- 0.02888 0.11757 0.12103 0.12700 0.13342 Eigenvalues --- 0.13689 0.14590 0.14751 0.15086 0.15688 Eigenvalues --- 0.15808 0.15902 0.15978 0.15993 0.16023 Eigenvalues --- 0.17015 0.18320 0.20551 0.21083 0.21655 Eigenvalues --- 0.21805 0.21977 0.22387 0.22580 0.23611 Eigenvalues --- 0.24225 0.27137 0.33020 0.33680 0.34601 Eigenvalues --- 0.34834 0.34988 0.35054 0.35095 0.35150 Eigenvalues --- 0.35153 0.35179 0.35208 0.35214 0.35238 Eigenvalues --- 0.35323 0.35414 0.35554 0.36064 0.38151 Eigenvalues --- 0.39716 0.41824 0.42274 0.42481 0.43362 Eigenvalues --- 0.44539 0.45525 0.46048 0.47198 0.47487 Eigenvalues --- 0.48594 0.56751 0.577821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.81712212D-05 EMin= 1.36068874D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02176327 RMS(Int)= 0.00012363 Iteration 2 RMS(Cart)= 0.00021490 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000679 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00000 0.00000 0.00006 0.00006 2.63277 R2 2.63711 -0.00001 0.00000 -0.00008 -0.00008 2.63703 R3 2.05399 -0.00002 0.00000 -0.00004 -0.00004 2.05395 R4 2.66129 -0.00006 0.00000 -0.00014 -0.00014 2.66115 R5 2.05556 0.00000 0.00000 -0.00002 -0.00002 2.05554 R6 2.66415 -0.00001 0.00000 -0.00012 -0.00012 2.66403 R7 2.76422 0.00006 0.00000 0.00051 0.00051 2.76473 R8 2.62845 -0.00001 0.00000 0.00000 0.00000 2.62845 R9 2.05247 -0.00002 0.00000 -0.00005 -0.00005 2.05242 R10 2.64304 -0.00004 0.00000 -0.00007 -0.00007 2.64297 R11 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R12 2.05327 -0.00001 0.00000 -0.00003 -0.00003 2.05324 R13 2.55761 -0.00005 0.00000 -0.00069 -0.00069 2.55692 R14 2.06115 0.00001 0.00000 0.00002 0.00002 2.06117 R15 2.73186 0.00052 0.00000 0.00247 0.00247 2.73433 R16 2.05934 0.00004 0.00000 0.00012 0.00012 2.05945 R17 2.55760 -0.00006 0.00000 -0.00070 -0.00070 2.55690 R18 2.05931 0.00004 0.00000 0.00016 0.00016 2.05947 R19 2.76411 0.00006 0.00000 0.00036 0.00036 2.76448 R20 2.06113 0.00001 0.00000 0.00004 0.00004 2.06117 R21 2.66421 -0.00001 0.00000 -0.00019 -0.00019 2.66402 R22 2.66133 -0.00006 0.00000 -0.00011 -0.00011 2.66121 R23 2.62843 -0.00001 0.00000 0.00012 0.00012 2.62855 R24 2.05248 -0.00002 0.00000 -0.00001 -0.00001 2.05248 R25 2.64306 -0.00004 0.00000 -0.00014 -0.00014 2.64292 R26 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R27 2.63711 -0.00002 0.00000 -0.00002 -0.00002 2.63709 R28 2.05328 -0.00001 0.00000 -0.00001 -0.00001 2.05327 R29 2.63262 0.00000 0.00000 -0.00001 -0.00001 2.63260 R30 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05556 0.00000 0.00000 -0.00002 -0.00002 2.05554 A1 2.09624 0.00001 0.00000 0.00000 0.00000 2.09624 A2 2.08971 -0.00001 0.00000 -0.00001 -0.00001 2.08970 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11794 0.00000 0.00000 0.00002 0.00002 2.11797 A5 2.08902 0.00000 0.00000 -0.00014 -0.00014 2.08888 A6 2.07622 0.00000 0.00000 0.00012 0.00012 2.07634 A7 2.05442 0.00000 0.00000 -0.00003 -0.00003 2.05439 A8 2.07400 -0.00001 0.00000 0.00003 0.00003 2.07403 A9 2.15477 0.00002 0.00000 0.00000 0.00000 2.15477 A10 2.11109 0.00001 0.00000 0.00003 0.00003 2.11112 A11 2.09209 0.00000 0.00000 0.00008 0.00008 2.09217 A12 2.08000 -0.00001 0.00000 -0.00012 -0.00012 2.07988 A13 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A14 2.08646 0.00000 0.00000 -0.00014 -0.00014 2.08632 A15 2.09372 0.00000 0.00000 0.00013 0.00013 2.09385 A16 2.08368 -0.00001 0.00000 -0.00005 -0.00005 2.08363 A17 2.10056 0.00001 0.00000 -0.00007 -0.00007 2.10049 A18 2.09895 0.00000 0.00000 0.00011 0.00011 2.09906 A19 2.22820 -0.00005 0.00000 -0.00022 -0.00022 2.22798 A20 2.00431 0.00000 0.00000 -0.00008 -0.00008 2.00423 A21 2.05067 0.00006 0.00000 0.00030 0.00030 2.05097 A22 2.15868 0.00027 0.00000 0.00092 0.00088 2.15956 A23 2.08815 0.00048 0.00000 0.00218 0.00215 2.09030 A24 2.02816 -0.00037 0.00000 -0.00131 -0.00134 2.02682 A25 2.15780 0.00025 0.00000 0.00064 0.00061 2.15841 A26 2.02871 -0.00036 0.00000 -0.00105 -0.00108 2.02763 A27 2.08857 0.00049 0.00000 0.00213 0.00210 2.09067 A28 2.22895 -0.00003 0.00000 -0.00025 -0.00025 2.22870 A29 2.05040 0.00005 0.00000 0.00023 0.00023 2.05063 A30 2.00383 -0.00002 0.00000 0.00002 0.00002 2.00385 A31 2.15527 0.00004 0.00000 -0.00005 -0.00005 2.15522 A32 2.07348 -0.00003 0.00000 0.00000 0.00000 2.07349 A33 2.05443 0.00000 0.00000 0.00005 0.00005 2.05448 A34 2.11094 0.00001 0.00000 -0.00004 -0.00004 2.11090 A35 2.09235 0.00000 0.00000 -0.00011 -0.00011 2.09224 A36 2.07988 -0.00001 0.00000 0.00014 0.00014 2.08002 A37 2.10309 0.00000 0.00000 0.00002 0.00002 2.10311 A38 2.08648 0.00000 0.00000 0.00003 0.00003 2.08651 A39 2.09362 0.00000 0.00000 -0.00005 -0.00005 2.09356 A40 2.08373 -0.00001 0.00000 -0.00002 -0.00002 2.08371 A41 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A42 2.10056 0.00001 0.00000 0.00002 0.00002 2.10058 A43 2.09610 0.00001 0.00000 -0.00001 -0.00001 2.09609 A44 2.09729 0.00000 0.00000 -0.00006 -0.00006 2.09723 A45 2.08979 0.00000 0.00000 0.00007 0.00007 2.08986 A46 2.11807 0.00000 0.00000 0.00000 0.00000 2.11807 A47 2.07605 0.00000 0.00000 -0.00009 -0.00009 2.07596 A48 2.08907 0.00000 0.00000 0.00009 0.00009 2.08916 D1 0.00172 0.00000 0.00000 0.00046 0.00046 0.00219 D2 -3.14154 0.00000 0.00000 0.00011 0.00011 -3.14143 D3 -3.14078 0.00000 0.00000 0.00028 0.00028 -3.14050 D4 -0.00086 0.00000 0.00000 -0.00007 -0.00007 -0.00093 D5 0.00053 0.00000 0.00000 0.00009 0.00009 0.00062 D6 3.14038 0.00000 0.00000 -0.00044 -0.00044 3.13994 D7 -3.14015 0.00000 0.00000 0.00028 0.00028 -3.13987 D8 -0.00030 0.00000 0.00000 -0.00025 -0.00025 -0.00055 D9 -0.00320 0.00000 0.00000 -0.00092 -0.00092 -0.00411 D10 3.13800 -0.00001 0.00000 -0.00064 -0.00064 3.13735 D11 3.14006 0.00000 0.00000 -0.00057 -0.00057 3.13949 D12 -0.00194 -0.00001 0.00000 -0.00029 -0.00029 -0.00223 D13 0.00250 0.00000 0.00000 0.00084 0.00084 0.00334 D14 -3.13350 0.00001 0.00000 0.00206 0.00206 -3.13144 D15 -3.13867 0.00001 0.00000 0.00055 0.00055 -3.13812 D16 0.00851 0.00002 0.00000 0.00178 0.00178 0.01029 D17 -3.09131 0.00000 0.00000 0.01399 0.01399 -3.07732 D18 0.05348 0.00007 0.00000 0.01420 0.01420 0.06768 D19 0.04986 -0.00001 0.00000 0.01428 0.01428 0.06414 D20 -3.08854 0.00006 0.00000 0.01449 0.01449 -3.07405 D21 -0.00034 0.00000 0.00000 -0.00032 -0.00032 -0.00066 D22 -3.14007 0.00000 0.00000 0.00030 0.00030 -3.13977 D23 3.13569 -0.00001 0.00000 -0.00153 -0.00153 3.13416 D24 -0.00403 -0.00001 0.00000 -0.00091 -0.00091 -0.00494 D25 -0.00121 0.00000 0.00000 -0.00016 -0.00016 -0.00137 D26 -3.14106 0.00000 0.00000 0.00036 0.00036 -3.14070 D27 3.13851 0.00000 0.00000 -0.00078 -0.00078 3.13772 D28 -0.00134 0.00000 0.00000 -0.00026 -0.00026 -0.00160 D29 3.06109 0.00160 0.00000 0.00737 0.00738 3.06847 D30 0.06207 -0.00163 0.00000 -0.00799 -0.00800 0.05407 D31 -0.08378 0.00153 0.00000 0.00715 0.00716 -0.07662 D32 -3.08280 -0.00170 0.00000 -0.00821 -0.00822 -3.09102 D33 -2.70177 -0.00594 0.00000 0.00000 0.00000 -2.70177 D34 0.30257 -0.00275 0.00000 0.01470 0.01469 0.31727 D35 0.30174 -0.00275 0.00000 0.01513 0.01512 0.31687 D36 -2.97710 0.00045 0.00000 0.02983 0.02982 -2.94728 D37 3.06080 0.00161 0.00000 0.00726 0.00727 3.06808 D38 -0.08471 0.00154 0.00000 0.00698 0.00699 -0.07772 D39 0.06092 -0.00163 0.00000 -0.00767 -0.00768 0.05324 D40 -3.08459 -0.00170 0.00000 -0.00796 -0.00796 -3.09256 D41 0.04041 0.00000 0.00000 0.01329 0.01329 0.05370 D42 -3.10063 0.00000 0.00000 0.01310 0.01310 -3.08753 D43 -3.09735 0.00006 0.00000 0.01356 0.01356 -3.08379 D44 0.04480 0.00007 0.00000 0.01338 0.01338 0.05818 D45 -3.13916 0.00001 0.00000 0.00059 0.00059 -3.13858 D46 0.00708 0.00002 0.00000 0.00199 0.00199 0.00908 D47 0.00188 0.00000 0.00000 0.00077 0.00077 0.00265 D48 -3.13506 0.00001 0.00000 0.00218 0.00218 -3.13288 D49 3.13850 -0.00001 0.00000 -0.00073 -0.00073 3.13777 D50 -0.00199 -0.00001 0.00000 -0.00032 -0.00032 -0.00231 D51 -0.00257 0.00000 0.00000 -0.00090 -0.00090 -0.00347 D52 3.14013 0.00000 0.00000 -0.00049 -0.00049 3.13963 D53 -0.00017 0.00000 0.00000 -0.00021 -0.00021 -0.00039 D54 -3.14035 0.00000 0.00000 0.00037 0.00037 -3.13998 D55 3.13680 -0.00001 0.00000 -0.00161 -0.00161 3.13518 D56 -0.00338 -0.00001 0.00000 -0.00102 -0.00102 -0.00441 D57 -0.00092 0.00000 0.00000 -0.00023 -0.00023 -0.00115 D58 -3.14116 0.00000 0.00000 0.00024 0.00024 -3.14092 D59 3.13926 0.00000 0.00000 -0.00082 -0.00082 3.13843 D60 -0.00098 0.00000 0.00000 -0.00035 -0.00035 -0.00134 D61 0.00024 0.00000 0.00000 0.00010 0.00010 0.00035 D62 -3.14033 0.00000 0.00000 0.00032 0.00032 -3.14002 D63 3.14048 0.00000 0.00000 -0.00037 -0.00037 3.14011 D64 -0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00025 D65 0.00154 0.00001 0.00000 0.00048 0.00048 0.00202 D66 -3.14116 0.00000 0.00000 0.00007 0.00007 -3.14110 D67 -3.14106 0.00000 0.00000 0.00026 0.00026 -3.14080 D68 -0.00058 0.00000 0.00000 -0.00015 -0.00015 -0.00073 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.090569 0.001800 NO RMS Displacement 0.021780 0.001200 NO Predicted change in Energy=-1.925873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813599 1.191943 -0.232029 2 6 0 1.630641 1.419617 1.130211 3 6 0 1.255081 0.380098 2.002818 4 6 0 1.064470 -0.902786 1.450317 5 6 0 1.246165 -1.130284 0.090217 6 6 0 1.622564 -0.085556 -0.760046 7 1 0 1.762674 -0.267233 -1.822077 8 1 0 1.091283 -2.128357 -0.311542 9 1 0 0.765301 -1.728156 2.089735 10 6 0 1.083300 0.679748 3.424496 11 6 0 0.796206 -0.186945 4.423098 12 6 0 0.730116 0.188686 5.818869 13 6 0 0.933669 -0.676594 6.838974 14 6 0 0.972209 -0.378430 8.270647 15 6 0 0.731217 0.903721 8.804853 16 6 0 0.785037 1.128819 10.176432 17 6 0 1.080192 0.082612 11.056401 18 6 0 1.319896 -1.194076 10.546503 19 6 0 1.264971 -1.419365 9.172825 20 1 0 1.452446 -2.417174 8.782416 21 1 0 1.548958 -2.016604 11.219038 22 1 0 1.120598 0.262727 12.127150 23 1 0 0.593877 2.126259 10.563867 24 1 0 0.494156 1.730423 8.141505 25 1 0 1.085674 -1.726599 6.585859 26 1 0 0.619900 1.253039 6.025571 27 1 0 0.716800 -1.252481 4.208564 28 1 0 1.201820 1.731359 3.688581 29 1 0 1.781249 2.418161 1.534459 30 1 0 2.104610 2.013428 -0.881514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393200 0.000000 3 C 2.442453 1.408222 0.000000 4 C 2.789153 2.411757 1.409744 0.000000 5 C 2.412171 2.780541 2.437083 1.390913 0.000000 6 C 1.395457 2.416337 2.825826 2.421784 1.398600 7 H 2.158713 3.402779 3.912353 3.405874 2.160673 8 H 3.398891 3.867516 3.416934 2.146367 1.086990 9 H 3.875113 3.402643 2.166143 1.086091 2.141671 10 C 3.763755 2.471989 1.463034 2.530246 3.797388 11 C 4.960507 3.757715 2.527817 3.069498 4.457152 12 C 6.228469 4.930482 3.856744 4.515235 5.901139 13 C 7.366464 6.121262 4.960676 5.394988 6.771204 14 C 8.687319 7.392721 6.319894 6.841079 8.219474 15 C 9.106034 7.744368 6.842244 7.580483 8.963661 16 C 10.459349 9.090309 8.221283 8.963849 10.346396 17 C 11.366493 10.030943 9.060158 9.656506 11.034303 18 C 11.050502 9.777244 8.687738 9.104432 10.456740 19 C 9.776052 8.536813 7.392372 7.742363 9.087226 20 H 9.716809 8.562065 7.336664 7.496904 8.789366 21 H 11.895030 10.658270 9.527290 9.843944 11.168164 22 H 12.413420 11.069381 10.125906 10.740406 12.117920 23 H 10.904680 9.516727 8.762297 9.615267 10.987625 24 H 8.493937 7.109602 6.331341 7.213255 8.577436 25 H 7.451936 6.321373 5.046893 5.201241 6.524929 26 H 6.370731 5.001390 4.165097 5.077221 6.426575 27 H 5.186237 4.177496 2.796494 2.801980 4.154027 28 H 4.004551 2.612724 2.161144 3.459395 4.597738 29 H 2.150613 1.087745 2.156366 3.398462 3.868283 30 H 1.086902 2.150418 3.421818 3.876033 3.400606 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157881 2.489229 0.000000 9 H 3.399160 4.293172 2.456127 0.000000 10 C 4.287993 5.374463 4.673703 2.771409 0.000000 11 C 5.249583 6.320025 5.125716 2.796582 1.353065 12 C 6.644832 7.723865 6.563618 4.193085 2.469596 13 C 7.653039 8.710260 7.298106 4.867176 3.677052 14 C 9.058816 10.124242 8.759589 6.329948 4.961578 15 C 9.657145 10.740888 9.614146 7.212541 5.396515 16 C 11.035520 12.118951 10.986382 8.576559 6.773424 17 C 11.830083 12.901293 11.580960 9.153094 7.655231 18 C 11.364791 12.411159 10.900564 8.491745 7.368187 19 C 10.028401 11.066300 9.512416 7.107403 6.122301 20 H 9.824661 10.824683 9.105709 6.763053 6.199557 21 H 12.133953 13.159660 11.540201 9.167414 8.260874 22 H 12.901670 13.974049 12.666460 10.239118 8.712720 23 H 11.583666 12.669116 11.688614 9.311113 7.300860 24 H 9.154709 10.240739 9.311324 6.975615 4.868387 25 H 7.546097 8.560459 6.909094 4.507523 3.972999 26 H 6.988689 8.074822 7.198268 4.939582 2.703516 27 H 5.183552 6.199452 4.619390 2.172109 2.117214 28 H 4.823742 5.888657 5.559732 3.836027 1.090723 29 H 3.399784 4.298607 4.955260 4.304931 2.661100 30 H 2.157048 2.490581 4.301870 4.962008 4.622067 11 12 13 14 15 11 C 0.000000 12 C 1.446943 0.000000 13 C 2.468828 1.353055 0.000000 14 C 3.856330 2.528131 1.462899 0.000000 15 C 4.515922 3.070403 2.530427 1.409739 0.000000 16 C 5.901883 4.458164 3.797399 2.436976 1.390969 17 C 6.644849 5.250290 4.287721 2.825712 2.421873 18 C 6.227733 4.960887 3.763340 2.442475 2.789380 19 C 4.929352 3.757781 2.471504 1.408254 2.411850 20 H 4.940469 4.011843 2.660022 2.156157 3.398385 21 H 7.078071 5.890300 4.621598 3.421880 3.876246 22 H 7.723979 6.320788 5.374204 3.912252 3.405899 23 H 6.565128 5.127159 4.674000 3.416938 2.146531 24 H 4.194531 2.797726 2.771911 2.166212 1.086124 25 H 2.670554 2.093564 1.090726 2.160774 3.459502 26 H 2.161610 1.089826 2.117442 2.797531 2.803359 27 H 1.089815 2.161070 2.701432 4.162897 5.076936 28 H 2.093783 2.672166 3.974307 5.049679 5.204103 29 H 4.012620 4.942834 6.199498 7.338371 7.500315 30 H 5.890031 7.079128 8.259132 9.527086 9.845983 16 17 18 19 20 16 C 0.000000 17 C 1.398575 0.000000 18 C 2.412234 1.395488 0.000000 19 C 2.780433 2.416182 1.393113 0.000000 20 H 3.868176 3.399781 2.150707 1.087745 0.000000 21 H 3.400631 2.157058 1.086888 2.150426 2.471214 22 H 2.160560 1.086544 2.158805 3.402692 4.298748 23 H 1.086984 2.157681 3.398828 3.867404 4.955149 24 H 2.141837 3.399314 3.875378 3.402784 4.304840 25 H 4.597392 4.822761 4.003142 2.611309 2.331583 26 H 4.156001 5.185655 5.188178 4.178883 4.665168 27 H 6.425784 6.986229 6.366836 4.997222 4.776799 28 H 6.529087 7.551022 7.456756 6.325186 6.574215 29 H 8.794234 9.829224 9.719982 8.563748 8.719029 30 H 11.171481 12.136363 11.895522 10.657335 10.651155 21 22 23 24 25 21 H 0.000000 22 H 2.490685 0.000000 23 H 4.301715 2.488783 0.000000 24 H 4.962260 4.293242 2.456515 0.000000 25 H 4.665307 5.887660 5.559760 3.836786 0.000000 26 H 6.206917 6.201667 4.621614 2.172759 3.067427 27 H 7.100923 8.072354 7.198671 4.941185 2.452016 28 H 8.418760 8.565799 6.913400 4.508805 4.512780 29 H 10.654209 10.829934 9.111821 6.766288 6.571111 30 H 12.766099 13.162773 11.545207 9.169980 8.413542 26 27 28 29 30 26 H 0.000000 27 H 3.096536 0.000000 28 H 2.455391 3.067398 0.000000 29 H 4.782921 4.664494 2.334026 0.000000 30 H 7.105659 6.204924 4.666944 2.470890 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4760305 0.1449971 0.1381819 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6057215609 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001693 -0.000188 0.000095 Rot= 1.000000 0.000014 -0.000002 0.000017 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114784307 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002345 0.000007169 0.000022529 2 6 -0.000003845 -0.000000402 0.000006747 3 6 0.000002617 0.000010657 -0.000017223 4 6 0.000013274 -0.000010062 0.000022562 5 6 -0.000010353 0.000003680 -0.000014308 6 6 -0.000002582 -0.000016799 0.000003461 7 1 0.000001933 -0.000016833 -0.000002344 8 1 0.000006836 0.000003137 -0.000015894 9 1 -0.000007622 0.000003376 0.000020077 10 6 -0.005227859 0.001157785 -0.000574155 11 6 0.005220703 -0.002296697 0.000895473 12 6 0.005292650 0.002368043 -0.000431390 13 6 -0.005254799 -0.001220160 0.000056173 14 6 0.000010856 -0.000022770 0.000051995 15 6 -0.000002940 0.000030707 0.000027346 16 6 -0.000005603 0.000004355 -0.000032387 17 6 0.000004765 -0.000002877 -0.000005246 18 6 -0.000001475 -0.000006552 0.000007489 19 6 -0.000010793 0.000016516 -0.000043597 20 1 0.000005782 -0.000008088 0.000008087 21 1 0.000000846 -0.000004581 -0.000007828 22 1 -0.000001066 0.000003711 -0.000004678 23 1 -0.000002086 0.000007995 -0.000002096 24 1 -0.000000321 -0.000000216 0.000014841 25 1 -0.000000308 0.000004811 0.000015781 26 1 -0.000021572 -0.000016085 -0.000005599 27 1 -0.000006273 0.000000315 -0.000014224 28 1 0.000002216 -0.000000365 -0.000003203 29 1 -0.000000455 0.000002791 0.000015802 30 1 -0.000004870 -0.000002562 0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292650 RMS 0.001179727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630582 RMS 0.000662089 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-05 DEPred=-1.93D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 9.9379D-01 1.7416D-01 Trust test= 1.00D+00 RLast= 5.81D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00175 0.01625 0.01773 0.01875 Eigenvalues --- 0.01989 0.02028 0.02058 0.02074 0.02109 Eigenvalues --- 0.02141 0.02149 0.02166 0.02174 0.02291 Eigenvalues --- 0.02309 0.02355 0.02445 0.02544 0.02557 Eigenvalues --- 0.02605 0.02651 0.02716 0.02736 0.02839 Eigenvalues --- 0.02887 0.11885 0.12110 0.12710 0.13343 Eigenvalues --- 0.13704 0.14600 0.14739 0.15084 0.15694 Eigenvalues --- 0.15810 0.15903 0.15978 0.15994 0.16022 Eigenvalues --- 0.17009 0.18297 0.20558 0.21083 0.21655 Eigenvalues --- 0.21805 0.21977 0.22386 0.22575 0.23610 Eigenvalues --- 0.24230 0.27130 0.33119 0.33675 0.34604 Eigenvalues --- 0.34835 0.34988 0.35054 0.35094 0.35149 Eigenvalues --- 0.35154 0.35179 0.35208 0.35214 0.35238 Eigenvalues --- 0.35327 0.35414 0.35555 0.36070 0.38187 Eigenvalues --- 0.39698 0.41823 0.42274 0.42489 0.43383 Eigenvalues --- 0.44535 0.45525 0.46050 0.47193 0.47487 Eigenvalues --- 0.48594 0.56756 0.577751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.71745339D-07 EMin= 1.36462225D-03 Quartic linear search produced a step of 0.00696. Iteration 1 RMS(Cart)= 0.00082318 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 -0.00001 0.00000 0.00000 0.00000 2.63277 R2 2.63703 0.00003 0.00000 0.00003 0.00003 2.63707 R3 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05393 R4 2.66115 -0.00004 0.00000 -0.00009 -0.00010 2.66106 R5 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 R6 2.66403 0.00000 0.00000 0.00001 0.00001 2.66404 R7 2.76473 -0.00004 0.00000 -0.00003 -0.00003 2.76470 R8 2.62845 0.00001 0.00000 0.00002 0.00002 2.62846 R9 2.05242 0.00001 0.00000 0.00001 0.00001 2.05243 R10 2.64297 -0.00002 0.00000 -0.00002 -0.00002 2.64295 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05324 0.00001 0.00000 0.00002 0.00002 2.05326 R13 2.55692 0.00001 0.00000 0.00003 0.00003 2.55695 R14 2.06117 0.00000 0.00000 -0.00001 -0.00001 2.06115 R15 2.73433 -0.00004 0.00002 -0.00014 -0.00013 2.73420 R16 2.05945 0.00000 0.00000 -0.00001 -0.00001 2.05945 R17 2.55690 0.00004 0.00000 0.00007 0.00006 2.55697 R18 2.05947 -0.00001 0.00000 -0.00003 -0.00003 2.05944 R19 2.76448 0.00002 0.00000 0.00007 0.00007 2.76455 R20 2.06117 -0.00001 0.00000 -0.00003 -0.00003 2.06115 R21 2.66402 0.00003 0.00000 0.00008 0.00008 2.66410 R22 2.66121 -0.00003 0.00000 -0.00010 -0.00010 2.66111 R23 2.62855 -0.00004 0.00000 -0.00010 -0.00010 2.62845 R24 2.05248 -0.00001 0.00000 -0.00003 -0.00003 2.05245 R25 2.64292 0.00001 0.00000 0.00004 0.00004 2.64296 R26 2.05410 0.00001 0.00000 0.00002 0.00002 2.05412 R27 2.63709 0.00001 0.00000 0.00000 0.00000 2.63708 R28 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 R29 2.63260 0.00000 0.00000 0.00002 0.00002 2.63262 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00001 0.00000 0.00001 0.00001 2.05556 A1 2.09624 0.00001 0.00000 0.00002 0.00002 2.09626 A2 2.08970 -0.00001 0.00000 -0.00001 -0.00001 2.08969 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11797 -0.00002 0.00000 -0.00008 -0.00008 2.11788 A5 2.08888 0.00002 0.00000 0.00013 0.00013 2.08901 A6 2.07634 0.00000 0.00000 -0.00005 -0.00005 2.07629 A7 2.05439 0.00003 0.00000 0.00012 0.00012 2.05450 A8 2.07403 0.00001 0.00000 0.00003 0.00003 2.07405 A9 2.15477 -0.00005 0.00000 -0.00014 -0.00014 2.15463 A10 2.11112 -0.00001 0.00000 -0.00005 -0.00005 2.11107 A11 2.09217 -0.00001 0.00000 -0.00007 -0.00007 2.09209 A12 2.07988 0.00002 0.00000 0.00013 0.00013 2.08001 A13 2.10302 -0.00001 0.00000 -0.00003 -0.00003 2.10298 A14 2.08632 0.00002 0.00000 0.00015 0.00015 2.08647 A15 2.09385 -0.00001 0.00000 -0.00012 -0.00012 2.09373 A16 2.08363 0.00000 0.00000 0.00003 0.00003 2.08366 A17 2.10049 0.00001 0.00000 0.00008 0.00008 2.10058 A18 2.09906 -0.00002 0.00000 -0.00012 -0.00012 2.09894 A19 2.22798 -0.00009 0.00000 -0.00035 -0.00035 2.22763 A20 2.00423 0.00004 0.00000 0.00013 0.00013 2.00436 A21 2.05097 0.00005 0.00000 0.00022 0.00022 2.05119 A22 2.15956 0.00011 0.00001 0.00011 0.00012 2.15968 A23 2.09030 0.00027 0.00001 -0.00019 -0.00018 2.09012 A24 2.02682 -0.00009 -0.00001 0.00007 0.00006 2.02688 A25 2.15841 0.00010 0.00000 0.00010 0.00010 2.15851 A26 2.02763 -0.00010 -0.00001 0.00002 0.00001 2.02765 A27 2.09067 0.00030 0.00001 -0.00007 -0.00006 2.09062 A28 2.22870 -0.00002 0.00000 -0.00010 -0.00010 2.22860 A29 2.05063 0.00002 0.00000 0.00018 0.00018 2.05081 A30 2.00385 -0.00001 0.00000 -0.00008 -0.00008 2.00377 A31 2.15522 0.00001 0.00000 0.00003 0.00003 2.15525 A32 2.07349 -0.00002 0.00000 -0.00008 -0.00008 2.07340 A33 2.05448 0.00002 0.00000 0.00006 0.00006 2.05454 A34 2.11090 0.00000 0.00000 -0.00002 -0.00002 2.11088 A35 2.09224 0.00001 0.00000 0.00008 0.00008 2.09232 A36 2.08002 -0.00001 0.00000 -0.00006 -0.00006 2.07997 A37 2.10311 -0.00001 0.00000 -0.00003 -0.00003 2.10308 A38 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A39 2.09356 0.00001 0.00000 0.00003 0.00003 2.09359 A40 2.08371 0.00001 0.00000 0.00003 0.00003 2.08375 A41 2.09889 -0.00001 0.00000 -0.00007 -0.00007 2.09882 A42 2.10058 0.00000 0.00000 0.00003 0.00003 2.10061 A43 2.09609 0.00000 0.00000 -0.00002 -0.00002 2.09608 A44 2.09723 0.00001 0.00000 0.00008 0.00008 2.09732 A45 2.08986 -0.00001 0.00000 -0.00007 -0.00007 2.08979 A46 2.11807 -0.00001 0.00000 -0.00003 -0.00003 2.11804 A47 2.07596 0.00002 0.00000 0.00011 0.00010 2.07606 A48 2.08916 -0.00001 0.00000 -0.00007 -0.00007 2.08908 D1 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D2 -3.14143 0.00000 0.00000 -0.00004 -0.00004 -3.14147 D3 -3.14050 0.00000 0.00000 -0.00004 -0.00003 -3.14053 D4 -0.00093 0.00000 0.00000 -0.00008 -0.00008 -0.00101 D5 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D6 3.13994 0.00000 0.00000 0.00012 0.00011 3.14005 D7 -3.13987 0.00000 0.00000 0.00006 0.00007 -3.13981 D8 -0.00055 0.00000 0.00000 0.00015 0.00015 -0.00040 D9 -0.00411 0.00000 -0.00001 0.00005 0.00004 -0.00407 D10 3.13735 0.00000 0.00000 -0.00017 -0.00018 3.13718 D11 3.13949 0.00000 0.00000 0.00009 0.00008 3.13958 D12 -0.00223 0.00000 0.00000 -0.00013 -0.00013 -0.00236 D13 0.00334 0.00000 0.00001 -0.00012 -0.00012 0.00322 D14 -3.13144 0.00000 0.00001 -0.00010 -0.00009 -3.13152 D15 -3.13812 0.00000 0.00000 0.00011 0.00011 -3.13801 D16 0.01029 0.00001 0.00001 0.00013 0.00014 0.01043 D17 -3.07732 0.00000 0.00010 -0.00100 -0.00090 -3.07822 D18 0.06768 0.00000 0.00010 -0.00110 -0.00100 0.06668 D19 0.06414 0.00000 0.00010 -0.00123 -0.00113 0.06301 D20 -3.07405 -0.00001 0.00010 -0.00133 -0.00123 -3.07528 D21 -0.00066 0.00000 0.00000 0.00016 0.00015 -0.00051 D22 -3.13977 0.00000 0.00000 -0.00007 -0.00007 -3.13983 D23 3.13416 0.00000 -0.00001 0.00013 0.00012 3.13429 D24 -0.00494 0.00000 -0.00001 -0.00009 -0.00010 -0.00504 D25 -0.00137 0.00000 0.00000 -0.00011 -0.00011 -0.00148 D26 -3.14070 0.00000 0.00000 -0.00020 -0.00019 -3.14089 D27 3.13772 0.00000 -0.00001 0.00012 0.00012 3.13784 D28 -0.00160 0.00000 0.00000 0.00003 0.00003 -0.00157 D29 3.06847 0.00141 0.00005 -0.00043 -0.00037 3.06809 D30 0.05407 -0.00143 -0.00006 -0.00029 -0.00034 0.05372 D31 -0.07662 0.00142 0.00005 -0.00032 -0.00027 -0.07688 D32 -3.09102 -0.00142 -0.00006 -0.00018 -0.00024 -3.09125 D33 -2.70177 -0.00563 0.00000 0.00000 0.00000 -2.70177 D34 0.31727 -0.00285 0.00010 0.00042 0.00053 0.31779 D35 0.31687 -0.00286 0.00011 -0.00015 -0.00005 0.31682 D36 -2.94728 -0.00008 0.00021 0.00027 0.00048 -2.94680 D37 3.06808 0.00142 0.00005 -0.00001 0.00004 3.06812 D38 -0.07772 0.00142 0.00005 0.00025 0.00030 -0.07742 D39 0.05324 -0.00143 -0.00005 -0.00046 -0.00051 0.05273 D40 -3.09256 -0.00143 -0.00006 -0.00019 -0.00025 -3.09281 D41 0.05370 0.00000 0.00009 0.00034 0.00044 0.05413 D42 -3.08753 0.00000 0.00009 0.00042 0.00051 -3.08701 D43 -3.08379 0.00000 0.00009 0.00009 0.00018 -3.08360 D44 0.05818 0.00000 0.00009 0.00017 0.00026 0.05844 D45 -3.13858 0.00000 0.00000 0.00013 0.00013 -3.13844 D46 0.00908 0.00000 0.00001 0.00016 0.00017 0.00925 D47 0.00265 0.00000 0.00001 0.00005 0.00005 0.00270 D48 -3.13288 0.00000 0.00002 0.00008 0.00009 -3.13279 D49 3.13777 0.00000 -0.00001 -0.00012 -0.00012 3.13765 D50 -0.00231 0.00000 0.00000 -0.00003 -0.00003 -0.00234 D51 -0.00347 0.00000 -0.00001 -0.00004 -0.00005 -0.00352 D52 3.13963 0.00000 0.00000 0.00005 0.00005 3.13968 D53 -0.00039 0.00000 0.00000 0.00001 0.00000 -0.00039 D54 -3.13998 0.00000 0.00000 -0.00003 -0.00003 -3.14001 D55 3.13518 0.00000 -0.00001 -0.00002 -0.00003 3.13515 D56 -0.00441 0.00000 -0.00001 -0.00006 -0.00007 -0.00447 D57 -0.00115 0.00000 0.00000 -0.00007 -0.00007 -0.00122 D58 -3.14092 0.00000 0.00000 -0.00005 -0.00005 -3.14097 D59 3.13843 0.00000 -0.00001 -0.00003 -0.00003 3.13840 D60 -0.00134 0.00000 0.00000 -0.00001 -0.00002 -0.00135 D61 0.00035 0.00000 0.00000 0.00007 0.00007 0.00042 D62 -3.14002 0.00000 0.00000 0.00001 0.00002 -3.14000 D63 3.14011 0.00000 0.00000 0.00006 0.00005 3.14017 D64 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D65 0.00202 0.00000 0.00000 -0.00001 -0.00001 0.00201 D66 -3.14110 0.00000 0.00000 -0.00011 -0.00011 -3.14120 D67 -3.14080 0.00000 0.00000 0.00004 0.00004 -3.14076 D68 -0.00073 0.00000 0.00000 -0.00005 -0.00005 -0.00078 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-9.341623D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813189 1.191658 -0.232225 2 6 0 1.630120 1.419906 1.129903 3 6 0 1.255088 0.380590 2.002898 4 6 0 1.065143 -0.902693 1.451078 5 6 0 1.246864 -1.130727 0.091061 6 6 0 1.622781 -0.086200 -0.759646 7 1 0 1.763065 -0.268421 -1.821570 8 1 0 1.092616 -2.129036 -0.310360 9 1 0 0.766461 -1.727848 2.091013 10 6 0 1.083345 0.680647 3.424479 11 6 0 0.795759 -0.186041 4.422963 12 6 0 0.730052 0.189197 5.818789 13 6 0 0.933088 -0.676452 6.838729 14 6 0 0.971858 -0.378464 8.270470 15 6 0 0.731207 0.903699 8.804909 16 6 0 0.785398 1.128585 10.176457 17 6 0 1.080599 0.082163 11.056189 18 6 0 1.319884 -1.194512 10.546068 19 6 0 1.264587 -1.419586 9.172358 20 1 0 1.451847 -2.417395 8.781823 21 1 0 1.548962 -2.017227 11.218366 22 1 0 1.121333 0.262168 12.126939 23 1 0 0.594530 2.126018 10.564080 24 1 0 0.494091 1.730557 8.141799 25 1 0 1.084662 -1.726493 6.585565 26 1 0 0.620072 1.253493 6.025821 27 1 0 0.715655 -1.251448 4.208059 28 1 0 1.202416 1.732212 3.688478 29 1 0 1.780247 2.418673 1.533807 30 1 0 2.103760 2.012977 -0.882101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393199 0.000000 3 C 2.442352 1.408171 0.000000 4 C 2.789155 2.411807 1.409752 0.000000 5 C 2.412200 2.780612 2.437062 1.390923 0.000000 6 C 1.395475 2.416362 2.825728 2.421759 1.398589 7 H 2.158787 3.402840 3.912265 3.405822 2.160600 8 H 3.398874 3.867591 3.416985 2.146471 1.086993 9 H 3.875124 3.402644 2.166109 1.086098 2.141763 10 C 3.763680 2.471951 1.463018 2.530141 3.797301 11 C 4.960241 3.757588 2.527601 3.068918 4.456602 12 C 6.228393 4.930559 3.856594 4.514578 5.900523 13 C 7.366329 6.121377 4.960472 5.394016 6.770218 14 C 8.687286 7.392911 6.319718 6.840148 8.218531 15 C 9.106228 7.744690 6.842181 7.579802 8.963032 16 C 10.459493 9.090575 8.221141 8.963068 10.345659 17 C 11.366440 10.031085 9.059888 9.655482 11.033258 18 C 11.050283 9.777299 8.687398 9.103235 10.455457 19 C 9.775773 8.536827 7.392015 7.741132 9.085908 20 H 9.716424 8.562040 7.336297 7.495578 8.787883 21 H 11.894654 10.658215 9.526843 9.842570 11.166650 22 H 12.413361 11.069508 10.125616 10.739370 12.116859 23 H 10.904969 9.517076 8.762231 9.614644 10.987086 24 H 8.494392 7.110116 6.331479 7.212895 8.577179 25 H 7.451752 6.321518 5.046749 5.200191 6.523789 26 H 6.371067 5.001790 4.165227 5.076958 6.426411 27 H 5.185506 4.177011 2.795938 2.800842 4.152882 28 H 4.004641 2.612809 2.161212 3.459412 4.597805 29 H 2.150702 1.087756 2.156298 3.398483 3.868366 30 H 1.086893 2.150402 3.421718 3.876026 3.400616 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157803 2.489006 0.000000 9 H 3.399198 4.293187 2.456404 0.000000 10 C 4.287884 5.374364 4.673696 2.771172 0.000000 11 C 5.249130 6.319546 5.125203 2.795714 1.353080 12 C 6.644442 7.723446 6.562936 4.191980 2.469627 13 C 7.652409 8.709543 7.296912 4.865594 3.677145 14 C 9.058262 10.123606 8.758409 6.328405 4.961630 15 C 9.656890 10.740608 9.613336 7.211289 5.396552 16 C 11.035183 12.118586 10.985436 8.575195 6.773376 17 C 11.829466 12.900595 11.579636 9.151459 7.655141 18 C 11.363946 12.410178 10.898945 8.489916 7.368120 19 C 10.027508 11.065267 9.510775 7.105533 6.122250 20 H 9.823610 10.823442 9.103845 6.761078 6.199580 21 H 12.132892 13.158423 11.538296 9.165403 8.260750 22 H 12.901041 13.973341 12.665113 10.237475 8.712598 23 H 11.583522 12.668984 11.687901 9.309925 7.300817 24 H 9.154795 10.240846 9.310944 6.974723 4.868535 25 H 7.545346 8.559563 6.907668 4.505802 3.973259 26 H 6.988760 8.074912 7.198055 4.938880 2.703656 27 H 5.182545 6.198374 4.618265 2.170581 2.117117 28 H 4.823809 5.888760 5.559856 3.835879 1.090716 29 H 3.399869 4.298759 4.955345 4.304866 2.661023 30 H 2.157054 2.490673 4.301811 4.962010 4.622011 11 12 13 14 15 11 C 0.000000 12 C 1.446877 0.000000 13 C 2.468863 1.353088 0.000000 14 C 3.856338 2.528131 1.462936 0.000000 15 C 4.515878 3.070412 2.530513 1.409780 0.000000 16 C 5.901783 4.458114 3.797420 2.436955 1.390918 17 C 6.644754 5.250209 4.287683 2.825639 2.421829 18 C 6.227691 4.960818 3.763291 2.442418 2.789384 19 C 4.929319 3.757704 2.471430 1.408201 2.411880 20 H 4.940552 4.011843 2.660002 2.156181 3.398459 21 H 7.077998 5.890191 4.621493 3.421796 3.876249 22 H 7.723868 6.320694 5.374161 3.912174 3.405824 23 H 6.565016 5.127127 4.674045 3.416936 2.146492 24 H 4.194531 2.797828 2.772075 2.166284 1.086110 25 H 2.670824 2.093695 1.090712 2.160743 3.459527 26 H 2.161545 1.089809 2.117423 2.797406 2.803219 27 H 1.089813 2.161045 2.701541 4.163042 5.077000 28 H 2.093928 2.672499 3.974705 5.050025 5.204454 29 H 4.012602 4.943131 6.199973 7.338943 7.500970 30 H 5.889843 7.079207 8.259220 9.527316 9.846449 16 17 18 19 20 16 C 0.000000 17 C 1.398596 0.000000 18 C 2.412274 1.395485 0.000000 19 C 2.780470 2.416179 1.393124 0.000000 20 H 3.868221 3.399758 2.150678 1.087753 0.000000 21 H 3.400696 2.157105 1.086886 2.150393 2.471094 22 H 2.160535 1.086539 2.158817 3.402699 4.298732 23 H 1.086994 2.157726 3.398880 3.867451 4.955203 24 H 2.141743 3.399245 3.875367 3.402811 4.304932 25 H 4.597340 4.822627 4.002988 2.611143 2.331464 26 H 4.155804 5.185431 5.187976 4.178689 4.665063 27 H 6.425822 6.986314 6.367000 4.997386 4.777105 28 H 6.529329 7.551203 7.456946 6.325396 6.574468 29 H 8.794853 9.829778 9.720488 8.564205 8.719469 30 H 11.171926 12.136625 11.895608 10.657338 10.651039 21 22 23 24 25 21 H 0.000000 22 H 2.490785 0.000000 23 H 4.301803 2.488772 0.000000 24 H 4.962248 4.293127 2.456405 0.000000 25 H 4.665077 5.887524 5.559735 3.836904 0.000000 26 H 6.206687 6.201421 4.621444 2.172745 3.067486 27 H 7.101072 8.072438 7.198677 4.941230 2.452421 28 H 8.418883 8.565934 6.913647 4.509301 4.513271 29 H 10.654641 10.830472 9.112486 6.767071 6.571643 30 H 12.766035 13.163039 11.545805 9.170690 8.413574 26 27 28 29 30 26 H 0.000000 27 H 3.096469 0.000000 28 H 2.455905 3.067430 0.000000 29 H 4.783497 4.664200 2.334036 0.000000 30 H 7.106162 6.204276 4.667059 2.471004 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756697 0.1450119 0.1381932 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6201909557 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000027 0.000133 -0.000022 Rot= 1.000000 -0.000004 0.000003 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114784400 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000965 0.000003846 0.000006194 2 6 0.000003025 0.000004592 -0.000011133 3 6 -0.000001372 -0.000010024 0.000010441 4 6 0.000000604 -0.000000229 -0.000001630 5 6 0.000000814 -0.000000263 0.000003250 6 6 0.000000996 -0.000001680 -0.000001387 7 1 0.000000198 -0.000002034 0.000001278 8 1 0.000000214 0.000000332 -0.000001971 9 1 -0.000001285 0.000001113 0.000000088 10 6 -0.005233272 0.001122679 -0.000559186 11 6 0.005236237 -0.002292911 0.000866544 12 6 0.005246979 0.002339840 -0.000376309 13 6 -0.005246402 -0.001166696 0.000060571 14 6 0.000002436 0.000003891 0.000001563 15 6 -0.000002394 -0.000001193 -0.000002722 16 6 0.000001405 -0.000002566 0.000002184 17 6 0.000000338 0.000002065 0.000000581 18 6 0.000000044 0.000000424 0.000003346 19 6 -0.000002150 0.000001175 -0.000005388 20 1 0.000000643 0.000000189 0.000001229 21 1 -0.000000095 0.000001031 0.000000591 22 1 -0.000000819 -0.000001197 0.000000637 23 1 -0.000000786 -0.000000249 -0.000000572 24 1 0.000000303 0.000000229 -0.000000562 25 1 -0.000001323 0.000002447 -0.000001488 26 1 -0.000002425 -0.000002768 -0.000003063 27 1 -0.000001305 -0.000000464 0.000002364 28 1 0.000000525 -0.000001528 0.000002690 29 1 -0.000000280 -0.000000603 0.000001584 30 1 0.000000114 0.000000555 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246979 RMS 0.001175794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005627282 RMS 0.000661503 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.30D-08 DEPred=-9.34D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.72D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00138 0.00181 0.01625 0.01746 0.01871 Eigenvalues --- 0.01993 0.02036 0.02064 0.02072 0.02108 Eigenvalues --- 0.02142 0.02147 0.02166 0.02171 0.02302 Eigenvalues --- 0.02307 0.02354 0.02439 0.02541 0.02557 Eigenvalues --- 0.02608 0.02649 0.02721 0.02736 0.02834 Eigenvalues --- 0.02901 0.12039 0.12172 0.12795 0.13302 Eigenvalues --- 0.13654 0.14562 0.14769 0.14996 0.15635 Eigenvalues --- 0.15771 0.15903 0.15975 0.15992 0.16016 Eigenvalues --- 0.16926 0.18316 0.20141 0.21023 0.21645 Eigenvalues --- 0.21807 0.21993 0.22393 0.22603 0.23597 Eigenvalues --- 0.24359 0.27256 0.32651 0.33680 0.34591 Eigenvalues --- 0.34829 0.34985 0.35062 0.35094 0.35150 Eigenvalues --- 0.35156 0.35179 0.35210 0.35214 0.35239 Eigenvalues --- 0.35318 0.35441 0.35554 0.36055 0.37992 Eigenvalues --- 0.39495 0.41817 0.42278 0.42396 0.43036 Eigenvalues --- 0.44525 0.45591 0.46042 0.47288 0.47639 Eigenvalues --- 0.48730 0.56949 0.576731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.03470949D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99177 0.00823 Iteration 1 RMS(Cart)= 0.00084255 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 -0.00001 0.00000 -0.00001 -0.00001 2.63275 R2 2.63707 0.00000 0.00000 0.00001 0.00001 2.63707 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66106 0.00001 0.00000 0.00001 0.00001 2.66107 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66404 0.00000 0.00000 0.00000 0.00000 2.66404 R7 2.76470 -0.00001 0.00000 -0.00001 -0.00001 2.76469 R8 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R9 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R10 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55695 0.00001 0.00000 0.00001 0.00001 2.55696 R14 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R15 2.73420 0.00000 0.00000 0.00000 0.00000 2.73420 R16 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R17 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R18 2.05944 0.00000 0.00000 -0.00001 -0.00001 2.05943 R19 2.76455 0.00000 0.00000 0.00001 0.00001 2.76456 R20 2.06115 0.00000 0.00000 -0.00001 -0.00001 2.06114 R21 2.66410 0.00000 0.00000 0.00000 0.00000 2.66410 R22 2.66111 0.00000 0.00000 -0.00001 -0.00001 2.66110 R23 2.62845 0.00000 0.00000 0.00000 0.00000 2.62845 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64296 0.00000 0.00000 0.00000 0.00000 2.64296 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63262 0.00000 0.00000 0.00001 0.00001 2.63263 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09626 0.00000 0.00000 0.00000 0.00000 2.09625 A2 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A5 2.08901 0.00000 0.00000 0.00002 0.00002 2.08903 A6 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 A7 2.05450 0.00000 0.00000 0.00001 0.00001 2.05451 A8 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A9 2.15463 0.00000 0.00000 0.00000 0.00000 2.15462 A10 2.11107 0.00000 0.00000 -0.00001 -0.00001 2.11106 A11 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09209 A12 2.08001 0.00000 0.00000 0.00001 0.00001 2.08002 A13 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A14 2.08647 0.00000 0.00000 0.00002 0.00002 2.08649 A15 2.09373 0.00000 0.00000 -0.00002 -0.00002 2.09371 A16 2.08366 0.00000 0.00000 0.00001 0.00001 2.08367 A17 2.10058 0.00000 0.00000 0.00002 0.00002 2.10059 A18 2.09894 0.00000 0.00000 -0.00002 -0.00002 2.09892 A19 2.22763 -0.00001 0.00000 -0.00004 -0.00004 2.22759 A20 2.00436 0.00001 0.00000 0.00004 0.00004 2.00439 A21 2.05119 0.00000 0.00000 0.00001 0.00000 2.05120 A22 2.15968 0.00009 0.00000 0.00003 0.00002 2.15970 A23 2.09012 0.00030 0.00000 0.00001 0.00001 2.09013 A24 2.02688 -0.00009 0.00000 -0.00003 -0.00003 2.02684 A25 2.15851 0.00008 0.00000 -0.00005 -0.00005 2.15846 A26 2.02765 -0.00009 0.00000 0.00002 0.00002 2.02767 A27 2.09062 0.00030 0.00000 0.00003 0.00003 2.09065 A28 2.22860 0.00000 0.00000 -0.00003 -0.00003 2.22857 A29 2.05081 0.00000 0.00000 0.00001 0.00001 2.05082 A30 2.00377 0.00000 0.00000 0.00002 0.00002 2.00379 A31 2.15525 0.00000 0.00000 -0.00001 -0.00001 2.15524 A32 2.07340 0.00000 0.00000 0.00000 0.00000 2.07341 A33 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 A34 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A35 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A36 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A37 2.10308 0.00000 0.00000 0.00001 0.00001 2.10309 A38 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08650 A39 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A40 2.08375 0.00000 0.00000 0.00000 0.00000 2.08374 A41 2.09882 0.00000 0.00000 0.00001 0.00001 2.09883 A42 2.10061 0.00000 0.00000 -0.00001 -0.00001 2.10061 A43 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 A44 2.09732 0.00000 0.00000 0.00000 -0.00001 2.09731 A45 2.08979 0.00000 0.00000 0.00000 0.00000 2.08980 A46 2.11804 0.00000 0.00000 0.00000 0.00000 2.11804 A47 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 A48 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 D1 0.00219 0.00000 0.00000 0.00003 0.00003 0.00222 D2 -3.14147 0.00000 0.00000 -0.00002 -0.00002 -3.14149 D3 -3.14053 0.00000 0.00000 0.00003 0.00003 -3.14051 D4 -0.00101 0.00000 0.00000 -0.00002 -0.00002 -0.00104 D5 0.00065 0.00000 0.00000 0.00005 0.00005 0.00070 D6 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D7 -3.13981 0.00000 0.00000 0.00005 0.00005 -3.13976 D8 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D9 -0.00407 0.00000 0.00000 -0.00010 -0.00010 -0.00418 D10 3.13718 0.00000 0.00000 -0.00008 -0.00008 3.13710 D11 3.13958 0.00000 0.00000 -0.00005 -0.00006 3.13952 D12 -0.00236 0.00000 0.00000 -0.00003 -0.00003 -0.00239 D13 0.00322 0.00000 0.00000 0.00011 0.00011 0.00333 D14 -3.13152 0.00000 0.00000 0.00022 0.00022 -3.13130 D15 -3.13801 0.00000 0.00000 0.00008 0.00008 -3.13793 D16 0.01043 0.00000 0.00000 0.00020 0.00020 0.01063 D17 -3.07822 0.00000 0.00001 0.00110 0.00111 -3.07711 D18 0.06668 0.00000 0.00001 0.00093 0.00093 0.06761 D19 0.06301 0.00000 0.00001 0.00112 0.00113 0.06414 D20 -3.07528 0.00000 0.00001 0.00095 0.00096 -3.07432 D21 -0.00051 0.00000 0.00000 -0.00003 -0.00004 -0.00054 D22 -3.13983 0.00000 0.00000 0.00002 0.00002 -3.13982 D23 3.13429 0.00000 0.00000 -0.00015 -0.00015 3.13414 D24 -0.00504 0.00000 0.00000 -0.00010 -0.00010 -0.00514 D25 -0.00148 0.00000 0.00000 -0.00005 -0.00004 -0.00152 D26 -3.14089 0.00000 0.00000 0.00000 0.00001 -3.14088 D27 3.13784 0.00000 0.00000 -0.00010 -0.00010 3.13774 D28 -0.00157 0.00000 0.00000 -0.00005 -0.00005 -0.00162 D29 3.06809 0.00142 0.00000 0.00004 0.00004 3.06813 D30 0.05372 -0.00142 0.00000 0.00001 0.00001 0.05373 D31 -0.07688 0.00142 0.00000 0.00022 0.00022 -0.07667 D32 -3.09125 -0.00142 0.00000 0.00018 0.00019 -3.09107 D33 -2.70177 -0.00563 0.00000 0.00000 0.00000 -2.70177 D34 0.31779 -0.00286 0.00000 0.00003 0.00003 0.31782 D35 0.31682 -0.00286 0.00000 0.00003 0.00003 0.31685 D36 -2.94680 -0.00009 0.00000 0.00007 0.00006 -2.94674 D37 3.06812 0.00142 0.00000 -0.00003 -0.00003 3.06809 D38 -0.07742 0.00142 0.00000 0.00005 0.00004 -0.07738 D39 0.05273 -0.00142 0.00000 -0.00007 -0.00006 0.05267 D40 -3.09281 -0.00142 0.00000 0.00001 0.00001 -3.09280 D41 0.05413 0.00000 0.00000 0.00036 0.00036 0.05449 D42 -3.08701 0.00000 0.00000 0.00035 0.00035 -3.08666 D43 -3.08360 0.00000 0.00000 0.00029 0.00029 -3.08332 D44 0.05844 0.00000 0.00000 0.00028 0.00028 0.05871 D45 -3.13844 0.00000 0.00000 0.00003 0.00003 -3.13842 D46 0.00925 0.00000 0.00000 0.00004 0.00004 0.00929 D47 0.00270 0.00000 0.00000 0.00004 0.00004 0.00274 D48 -3.13279 0.00000 0.00000 0.00005 0.00005 -3.13274 D49 3.13765 0.00000 0.00000 -0.00003 -0.00003 3.13762 D50 -0.00234 0.00000 0.00000 0.00001 0.00001 -0.00233 D51 -0.00352 0.00000 0.00000 -0.00004 -0.00004 -0.00356 D52 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D53 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D54 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D55 3.13515 0.00000 0.00000 -0.00002 -0.00002 3.13513 D56 -0.00447 0.00000 0.00000 -0.00001 -0.00001 -0.00448 D57 -0.00122 0.00000 0.00000 -0.00001 -0.00001 -0.00123 D58 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14095 D59 3.13840 0.00000 0.00000 -0.00002 -0.00002 3.13837 D60 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.13999 D63 3.14017 0.00000 0.00000 -0.00002 -0.00002 3.14014 D64 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00027 D65 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D66 -3.14120 0.00000 0.00000 -0.00002 -0.00002 -3.14122 D67 -3.14076 0.00000 0.00000 0.00002 0.00002 -3.14074 D68 -0.00078 0.00000 0.00000 -0.00002 -0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003885 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-2.614956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.814196 1.191411 -0.232027 2 6 0 1.630926 1.419719 1.130058 3 6 0 1.254908 0.380624 2.002899 4 6 0 1.064061 -0.902468 1.450946 5 6 0 1.245988 -1.130562 0.090969 6 6 0 1.622976 -0.086283 -0.759566 7 1 0 1.763409 -0.268570 -1.821458 8 1 0 1.091022 -2.128708 -0.310585 9 1 0 0.764405 -1.727385 2.090732 10 6 0 1.083098 0.680712 3.424459 11 6 0 0.795790 -0.186050 4.422969 12 6 0 0.729926 0.189173 5.818790 13 6 0 0.933249 -0.676453 6.838693 14 6 0 0.971931 -0.378468 8.270442 15 6 0 0.730464 0.903526 8.804919 16 6 0 0.784643 1.128429 10.176464 17 6 0 1.080628 0.082197 11.056159 18 6 0 1.320702 -1.194313 10.545999 19 6 0 1.265413 -1.419409 9.172288 20 1 0 1.453309 -2.417091 8.781732 21 1 0 1.550389 -2.016880 11.218268 22 1 0 1.121333 0.262206 12.126909 23 1 0 0.593134 2.125729 10.564115 24 1 0 0.492709 1.730227 8.141841 25 1 0 1.085224 -1.726422 6.585489 26 1 0 0.619548 1.253419 6.025836 27 1 0 0.716022 -1.251490 4.208103 28 1 0 1.202012 1.732293 3.688455 29 1 0 1.781703 2.418341 1.534079 30 1 0 2.105557 2.012548 -0.881779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393193 0.000000 3 C 2.442350 1.408176 0.000000 4 C 2.789163 2.411816 1.409751 0.000000 5 C 2.412208 2.780614 2.437055 1.390921 0.000000 6 C 1.395480 2.416357 2.825719 2.421757 1.398588 7 H 2.158800 3.402840 3.912255 3.405810 2.160586 8 H 3.398873 3.867593 3.416989 2.146482 1.086994 9 H 3.875130 3.402648 2.166104 1.086097 2.141768 10 C 3.763669 2.471947 1.463011 2.530133 3.797288 11 C 4.960195 3.757554 2.527577 3.068899 4.456568 12 C 6.228363 4.930543 3.856589 4.514575 5.900504 13 C 7.366143 6.121210 4.960421 5.394072 6.770214 14 C 8.687111 7.392756 6.319683 6.840218 8.218548 15 C 9.106247 7.744726 6.842217 7.579829 8.963046 16 C 10.459475 9.090573 8.221163 8.963107 10.345680 17 C 11.366248 10.030916 9.059853 9.655566 11.033291 18 C 11.049934 9.776981 8.687307 9.103353 10.455491 19 C 9.775411 8.536493 7.391912 7.741246 9.085931 20 H 9.715934 8.561588 7.336153 7.495734 8.787918 21 H 11.894200 10.657800 9.526718 9.842714 11.166692 22 H 12.413169 11.069339 10.125583 10.739457 12.116897 23 H 10.905073 9.517190 8.762292 9.614656 10.987103 24 H 8.494605 7.110349 6.331586 7.212878 8.577184 25 H 7.451421 6.321212 5.046639 5.200277 6.523778 26 H 6.371175 5.001918 4.165270 5.076914 6.426386 27 H 5.185413 4.176933 2.795911 2.800869 4.152864 28 H 4.004685 2.612866 2.161228 3.459399 4.597801 29 H 2.150708 1.087756 2.156292 3.398484 3.868368 30 H 1.086893 2.150397 3.421717 3.876034 3.400623 6 7 8 9 10 6 C 0.000000 7 H 1.086538 0.000000 8 H 2.157790 2.488966 0.000000 9 H 3.399199 4.293178 2.456433 0.000000 10 C 4.287868 5.374347 4.673698 2.771158 0.000000 11 C 5.249081 6.319491 5.125194 2.795715 1.353087 12 C 6.644409 7.723406 6.562941 4.191992 2.469648 13 C 7.652291 8.709406 7.296994 4.865809 3.677139 14 C 9.058160 10.123486 8.758513 6.328622 4.961630 15 C 9.656897 10.740608 9.613369 7.211320 5.396605 16 C 11.035175 12.118570 10.985491 8.575264 6.773412 17 C 11.829365 12.900474 11.579770 9.151691 7.655134 18 C 11.363754 12.409955 10.899141 8.490299 7.368074 19 C 10.027302 11.065029 9.510962 7.105933 6.122196 20 H 9.823330 10.823121 9.104101 6.761639 6.199501 21 H 12.132641 13.158132 11.538544 9.165888 8.260680 22 H 12.900943 13.973222 12.665254 10.237711 8.712592 23 H 11.583580 12.669043 11.687910 9.309889 7.300879 24 H 9.154904 10.240957 9.310901 6.974584 4.868649 25 H 7.545135 8.559324 6.907801 4.506192 3.973212 26 H 6.988802 8.074955 7.198007 4.938746 2.703708 27 H 5.182471 6.198287 4.618299 2.170732 2.117132 28 H 4.823828 5.888783 5.559853 3.835829 1.090714 29 H 3.399874 4.298774 4.955349 4.304857 2.661003 30 H 2.157061 2.490695 4.301807 4.962016 4.622001 11 12 13 14 15 11 C 0.000000 12 C 1.446875 0.000000 13 C 2.468828 1.353089 0.000000 14 C 3.856307 2.528118 1.462941 0.000000 15 C 4.515853 3.070385 2.530514 1.409780 0.000000 16 C 5.901753 4.458085 3.797420 2.436953 1.390918 17 C 6.644720 5.250187 4.287690 2.825641 2.421834 18 C 6.227650 4.960802 3.763299 2.442418 2.789385 19 C 4.929275 3.757689 2.471433 1.408196 2.411878 20 H 4.940515 4.011847 2.660016 2.156183 3.398461 21 H 7.077956 5.890178 4.621503 3.421796 3.876249 22 H 7.723834 6.320673 5.374169 3.912176 3.405832 23 H 6.564989 5.127093 4.674043 3.416933 2.146489 24 H 4.194519 2.797801 2.772072 2.166285 1.086110 25 H 2.670770 2.093697 1.090708 2.160759 3.459530 26 H 2.161554 1.089803 2.117439 2.797407 2.803217 27 H 1.089813 2.161021 2.701454 4.162962 5.076910 28 H 2.093936 2.672529 3.974706 5.050035 5.204557 29 H 4.012550 4.943093 6.199722 7.338696 7.500991 30 H 5.889794 7.079172 8.258978 9.527078 9.846467 16 17 18 19 20 16 C 0.000000 17 C 1.398596 0.000000 18 C 2.412270 1.395484 0.000000 19 C 2.780466 2.416182 1.393129 0.000000 20 H 3.868217 3.399757 2.150676 1.087753 0.000000 21 H 3.400690 2.157100 1.086886 2.150400 2.471093 22 H 2.160541 1.086539 2.158813 3.402702 4.298726 23 H 1.086994 2.157726 3.398876 3.867447 4.955199 24 H 2.141746 3.399250 3.875369 3.402808 4.304934 25 H 4.597350 4.822656 4.003028 2.611178 2.331522 26 H 4.155790 5.185412 5.187955 4.178673 4.665057 27 H 6.425734 6.986238 6.366932 4.997315 4.777060 28 H 6.529403 7.551199 7.456877 6.325319 6.574345 29 H 8.794818 9.829500 9.720004 8.563709 8.718814 30 H 11.171894 12.136354 11.895128 10.656849 10.650379 21 22 23 24 25 21 H 0.000000 22 H 2.490774 0.000000 23 H 4.301798 2.488782 0.000000 24 H 4.962248 4.293136 2.456404 0.000000 25 H 4.665125 5.887553 5.559738 3.836891 0.000000 26 H 6.206664 6.201401 4.621428 2.172766 3.067494 27 H 7.101014 8.072363 7.198583 4.941134 2.452312 28 H 8.418774 8.565931 6.913771 4.509519 4.513220 29 H 10.654023 10.830191 9.112621 6.767387 6.571216 30 H 12.765408 13.162764 11.545940 9.170971 8.413149 26 27 28 29 30 26 H 0.000000 27 H 3.096454 0.000000 28 H 2.456000 3.067439 0.000000 29 H 4.783673 4.664091 2.334103 0.000000 30 H 7.106310 6.204164 4.667116 2.471016 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755287 0.1450117 0.1381973 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6216811395 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000040 0.000028 0.000006 Rot= 1.000000 0.000000 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114784427 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000061 0.000000814 0.000001104 2 6 0.000001475 0.000002184 -0.000004056 3 6 -0.000000350 -0.000005237 0.000004319 4 6 -0.000000646 0.000001230 0.000001513 5 6 0.000001404 0.000000500 -0.000001297 6 6 0.000000116 -0.000000765 -0.000000256 7 1 0.000000389 0.000000066 0.000000235 8 1 0.000000227 0.000000019 0.000000388 9 1 0.000000276 -0.000000218 0.000000934 10 6 -0.005230979 0.001109912 -0.000547759 11 6 0.005228806 -0.002283908 0.000860860 12 6 0.005246016 0.002332109 -0.000379433 13 6 -0.005244044 -0.001156791 0.000067461 14 6 -0.000000676 0.000002077 -0.000002746 15 6 -0.000000541 -0.000001542 -0.000001588 16 6 0.000000335 -0.000000464 0.000001976 17 6 -0.000000567 0.000000846 -0.000000165 18 6 -0.000000361 -0.000000177 -0.000000002 19 6 0.000000502 -0.000000685 0.000001507 20 1 -0.000000088 0.000000310 0.000000234 21 1 -0.000000171 0.000000201 0.000000199 22 1 -0.000000359 -0.000000033 0.000000144 23 1 -0.000000667 -0.000000213 -0.000000262 24 1 0.000000118 0.000000045 -0.000000174 25 1 -0.000000441 0.000000346 -0.000001263 26 1 -0.000000365 -0.000000179 -0.000001104 27 1 0.000000769 0.000000149 -0.000001849 28 1 -0.000000632 -0.000000568 0.000001408 29 1 -0.000000011 -0.000000283 -0.000000216 30 1 0.000000406 0.000000256 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246016 RMS 0.001174446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005625625 RMS 0.000661309 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.67D-08 DEPred=-2.61D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.24D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00127 0.00176 0.01639 0.01758 0.01868 Eigenvalues --- 0.01987 0.02041 0.02064 0.02071 0.02106 Eigenvalues --- 0.02138 0.02144 0.02164 0.02169 0.02299 Eigenvalues --- 0.02306 0.02352 0.02431 0.02537 0.02555 Eigenvalues --- 0.02607 0.02648 0.02720 0.02739 0.02828 Eigenvalues --- 0.02904 0.12017 0.12276 0.12804 0.13361 Eigenvalues --- 0.13739 0.14650 0.14776 0.15017 0.15532 Eigenvalues --- 0.15765 0.15904 0.15979 0.15990 0.16019 Eigenvalues --- 0.16925 0.18302 0.19662 0.21034 0.21641 Eigenvalues --- 0.21861 0.21996 0.22418 0.22630 0.23573 Eigenvalues --- 0.24382 0.27464 0.32668 0.33681 0.34530 Eigenvalues --- 0.34833 0.34982 0.35061 0.35096 0.35155 Eigenvalues --- 0.35159 0.35179 0.35211 0.35214 0.35242 Eigenvalues --- 0.35338 0.35427 0.35560 0.36021 0.37983 Eigenvalues --- 0.39225 0.41797 0.42262 0.42382 0.42836 Eigenvalues --- 0.44547 0.45575 0.46099 0.47420 0.47584 Eigenvalues --- 0.48765 0.57021 0.576161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.03222550D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11300 -0.11023 -0.00277 Iteration 1 RMS(Cart)= 0.00011629 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00000 0.00000 0.00000 0.00000 2.63275 R2 2.63707 0.00000 0.00000 0.00000 0.00000 2.63708 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66107 0.00000 0.00000 0.00001 0.00001 2.66108 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66404 0.00000 0.00000 0.00000 0.00000 2.66404 R7 2.76469 0.00000 0.00000 0.00000 0.00000 2.76469 R8 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R9 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R10 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55696 0.00000 0.00000 0.00000 0.00000 2.55697 R14 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R15 2.73420 0.00000 0.00000 0.00000 0.00000 2.73420 R16 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R17 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R18 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R19 2.76456 0.00000 0.00000 0.00000 0.00000 2.76456 R20 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R21 2.66410 0.00000 0.00000 0.00000 0.00000 2.66410 R22 2.66110 0.00000 0.00000 0.00001 0.00000 2.66111 R23 2.62845 0.00000 0.00000 0.00000 0.00000 2.62846 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64296 0.00000 0.00000 0.00000 0.00000 2.64296 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63263 0.00000 0.00000 0.00000 0.00000 2.63263 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A2 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11788 0.00000 0.00000 0.00000 0.00000 2.11789 A5 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A6 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A7 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A8 2.07405 0.00000 0.00000 0.00001 0.00001 2.07406 A9 2.15462 0.00000 0.00000 0.00000 0.00000 2.15462 A10 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A11 2.09209 0.00000 0.00000 0.00000 0.00000 2.09208 A12 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A13 2.10298 0.00000 0.00000 0.00000 0.00000 2.10299 A14 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A15 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A16 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A17 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A18 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A19 2.22759 0.00000 -0.00001 -0.00001 -0.00002 2.22757 A20 2.00439 0.00000 0.00000 0.00002 0.00002 2.00441 A21 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 A22 2.15970 0.00009 0.00000 -0.00001 -0.00001 2.15970 A23 2.09013 0.00029 0.00000 -0.00001 -0.00001 2.09012 A24 2.02684 -0.00009 0.00000 0.00002 0.00001 2.02686 A25 2.15846 0.00009 -0.00001 0.00001 0.00000 2.15846 A26 2.02767 -0.00009 0.00000 -0.00001 -0.00001 2.02766 A27 2.09065 0.00029 0.00000 0.00000 0.00001 2.09066 A28 2.22857 0.00000 0.00000 0.00000 0.00000 2.22857 A29 2.05082 0.00000 0.00000 -0.00001 -0.00001 2.05081 A30 2.00379 0.00000 0.00000 0.00001 0.00001 2.00380 A31 2.15524 0.00000 0.00000 0.00000 0.00000 2.15524 A32 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A33 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 A34 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A35 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A36 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A37 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A40 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A41 2.09883 0.00000 0.00000 0.00000 0.00000 2.09884 A42 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A43 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 A44 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A45 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A46 2.11804 0.00000 0.00000 0.00000 0.00000 2.11804 A47 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A48 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 D1 0.00222 0.00000 0.00000 0.00000 0.00001 0.00222 D2 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D3 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D4 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D5 0.00070 0.00000 0.00001 0.00000 0.00000 0.00070 D6 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D7 -3.13976 0.00000 0.00001 0.00000 0.00000 -3.13975 D8 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D9 -0.00418 0.00000 -0.00001 -0.00001 -0.00002 -0.00419 D10 3.13710 0.00000 -0.00001 0.00000 -0.00001 3.13709 D11 3.13952 0.00000 -0.00001 0.00000 -0.00001 3.13951 D12 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00240 D13 0.00333 0.00000 0.00001 0.00001 0.00002 0.00335 D14 -3.13130 0.00000 0.00002 0.00001 0.00003 -3.13127 D15 -3.13793 0.00000 0.00001 0.00000 0.00001 -3.13791 D16 0.01063 0.00000 0.00002 0.00000 0.00002 0.01065 D17 -3.07711 0.00000 0.00012 0.00007 0.00020 -3.07692 D18 0.06761 0.00000 0.00010 0.00006 0.00017 0.06778 D19 0.06414 0.00000 0.00012 0.00008 0.00020 0.06434 D20 -3.07432 0.00000 0.00011 0.00007 0.00017 -3.07415 D21 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D22 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D23 3.13414 0.00000 -0.00002 -0.00001 -0.00002 3.13411 D24 -0.00514 0.00000 -0.00001 0.00000 -0.00001 -0.00515 D25 -0.00152 0.00000 -0.00001 0.00001 0.00000 -0.00152 D26 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14088 D27 3.13774 0.00000 -0.00001 0.00000 -0.00002 3.13773 D28 -0.00162 0.00000 -0.00001 0.00000 -0.00001 -0.00163 D29 3.06813 0.00142 0.00000 -0.00003 -0.00003 3.06811 D30 0.05373 -0.00142 0.00000 0.00000 0.00000 0.05373 D31 -0.07667 0.00142 0.00002 -0.00002 0.00000 -0.07666 D32 -3.09107 -0.00142 0.00002 0.00001 0.00003 -3.09104 D33 -2.70177 -0.00563 0.00000 0.00000 0.00000 -2.70177 D34 0.31782 -0.00286 0.00000 0.00000 0.00000 0.31782 D35 0.31685 -0.00286 0.00000 -0.00003 -0.00003 0.31682 D36 -2.94674 -0.00009 0.00001 -0.00003 -0.00002 -2.94676 D37 3.06809 0.00142 0.00000 -0.00002 -0.00002 3.06807 D38 -0.07738 0.00142 0.00001 -0.00002 -0.00001 -0.07739 D39 0.05267 -0.00142 -0.00001 -0.00002 -0.00002 0.05265 D40 -3.09280 -0.00142 0.00000 -0.00002 -0.00001 -3.09281 D41 0.05449 0.00000 0.00004 -0.00003 0.00001 0.05450 D42 -3.08666 0.00000 0.00004 -0.00002 0.00002 -3.08665 D43 -3.08332 0.00000 0.00003 -0.00003 0.00000 -3.08332 D44 0.05871 0.00000 0.00003 -0.00003 0.00001 0.05872 D45 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13841 D46 0.00929 0.00000 0.00000 -0.00001 0.00000 0.00928 D47 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D48 -3.13274 0.00000 0.00001 -0.00001 -0.00001 -3.13275 D49 3.13762 0.00000 0.00000 0.00000 0.00000 3.13761 D50 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D51 -0.00356 0.00000 0.00000 0.00001 0.00000 -0.00356 D52 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D53 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D54 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D55 3.13513 0.00000 0.00000 0.00001 0.00001 3.13513 D56 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D57 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D58 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D59 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D60 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.14000 D63 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D64 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00028 D65 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D66 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D67 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D68 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.490951D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4082 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.463 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3531 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4469 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0898 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3531 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0898 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4629 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4082 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1066 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7303 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1632 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3458 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6925 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9616 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7148 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8343 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4509 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9549 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8677 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1762 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4922 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5469 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9608 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3855 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3551 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2593 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6317 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8432 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5249 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7419 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.7558 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 116.1296 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.6705 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1769 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.7855 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.6874 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5034 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8089 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4861 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7975 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7165 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9444 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8812 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1735 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4981 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5477 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.954 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3897 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2544 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3559 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0964 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1671 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7365 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3546 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9502 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6951 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1272 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9942 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9379 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0593 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0399 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9118 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8947 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0228 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2393 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.7424 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8813 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1371 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1907 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.4103 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.79 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.609 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -176.3056 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 3.874 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 3.675 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -176.1455 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.031 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8983 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.5727 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.2946 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0874 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9594 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.7794 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0926 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 175.791 -DE/DX = 0.0014 ! ! D30 D(3,10,11,27) 3.0786 -DE/DX = -0.0014 ! ! D31 D(28,10,11,12) -4.3927 -DE/DX = 0.0014 ! ! D32 D(28,10,11,27) -177.1051 -DE/DX = -0.0014 ! ! D33 D(10,11,12,13) -154.8001 -DE/DX = -0.0056 ! ! D34 D(10,11,12,26) 18.2099 -DE/DX = -0.0029 ! ! D35 D(27,11,12,13) 18.1543 -DE/DX = -0.0029 ! ! D36 D(27,11,12,26) -168.8358 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 175.7885 -DE/DX = 0.0014 ! ! D38 D(11,12,13,25) -4.4335 -DE/DX = 0.0014 ! ! D39 D(26,12,13,14) 3.0178 -DE/DX = -0.0014 ! ! D40 D(26,12,13,25) -177.2042 -DE/DX = -0.0014 ! ! D41 D(12,13,14,15) 3.1219 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -176.8528 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -176.6612 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 3.3641 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.818 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.532 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.157 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.493 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.7721 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1336 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.2041 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8902 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0229 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9091 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.6295 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.2567 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0702 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9631 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.8156 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0773 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0241 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9084 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9169 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0156 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1163 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9787 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9509 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01837989 RMS(Int)= 0.00369233 Iteration 2 RMS(Cart)= 0.00017576 RMS(Int)= 0.00369177 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00369177 Iteration 1 RMS(Cart)= 0.00935207 RMS(Int)= 0.00187235 Iteration 2 RMS(Cart)= 0.00475205 RMS(Int)= 0.00209294 Iteration 3 RMS(Cart)= 0.00241133 RMS(Int)= 0.00234392 Iteration 4 RMS(Cart)= 0.00122269 RMS(Int)= 0.00249613 Iteration 5 RMS(Cart)= 0.00061974 RMS(Int)= 0.00257842 Iteration 6 RMS(Cart)= 0.00031407 RMS(Int)= 0.00262130 Iteration 7 RMS(Cart)= 0.00015914 RMS(Int)= 0.00264331 Iteration 8 RMS(Cart)= 0.00008064 RMS(Int)= 0.00265453 Iteration 9 RMS(Cart)= 0.00004086 RMS(Int)= 0.00266024 Iteration 10 RMS(Cart)= 0.00002070 RMS(Int)= 0.00266314 Iteration 11 RMS(Cart)= 0.00001049 RMS(Int)= 0.00266460 Iteration 12 RMS(Cart)= 0.00000531 RMS(Int)= 0.00266535 Iteration 13 RMS(Cart)= 0.00000269 RMS(Int)= 0.00266572 Iteration 14 RMS(Cart)= 0.00000136 RMS(Int)= 0.00266592 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.00266601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861126 1.183523 -0.212844 2 6 0 1.656909 1.412482 1.146160 3 6 0 1.245560 0.378797 2.009514 4 6 0 1.041181 -0.899434 1.451152 5 6 0 1.244027 -1.128159 0.094229 6 6 0 1.656036 -0.089360 -0.746786 7 1 0 1.812720 -0.272112 -1.806333 8 1 0 1.078018 -2.122459 -0.312437 9 1 0 0.714435 -1.719917 2.083386 10 6 0 1.053039 0.679185 3.428363 11 6 0 0.731448 -0.184151 4.419415 12 6 0 0.665513 0.186585 5.816433 13 6 0 0.903675 -0.675232 6.832065 14 6 0 0.963234 -0.376723 8.263000 15 6 0 0.707880 0.900523 8.802384 16 6 0 0.783184 1.126258 10.172811 17 6 0 1.114762 0.085607 11.046471 18 6 0 1.369071 -1.186185 10.531429 19 6 0 1.292625 -1.412133 9.158859 20 1 0 1.491799 -2.406123 8.764483 21 1 0 1.626389 -2.004419 11.199013 22 1 0 1.171873 0.266235 12.116378 23 1 0 0.580351 2.119799 10.564350 24 1 0 0.442597 1.722741 8.144141 25 1 0 1.070442 -1.722181 6.575649 26 1 0 0.554491 1.249848 6.028133 27 1 0 0.651568 -1.248619 4.199827 28 1 0 1.186373 1.727881 3.696946 29 1 0 1.818680 2.407334 1.555215 30 1 0 2.179671 2.000409 -0.855207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393204 0.000000 3 C 2.442412 1.408223 0.000000 4 C 2.789247 2.411865 1.409756 0.000000 5 C 2.412256 2.780627 2.437055 1.390936 0.000000 6 C 1.395488 2.416356 2.825748 2.421817 1.398628 7 H 2.158802 3.402844 3.912293 3.405879 2.160639 8 H 3.398925 3.867612 3.416988 2.146484 1.087000 9 H 3.875247 3.402730 2.166138 1.086129 2.141820 10 C 3.763741 2.472010 1.463022 2.530127 3.797292 11 C 4.960295 3.757647 2.527617 3.068901 4.456583 12 C 6.227002 4.929212 3.855650 4.514005 5.899733 13 C 7.348634 6.103723 4.948219 5.387337 6.761614 14 C 8.664901 7.371014 6.305285 6.832319 8.208065 15 C 9.093096 7.731786 6.834061 7.575721 8.957398 16 C 10.441602 9.073353 8.210476 8.957529 10.337920 17 C 11.337312 10.003533 9.042659 9.646029 11.020052 18 C 11.013493 9.742648 8.665303 9.090719 10.438111 19 C 9.741120 8.503793 7.370399 7.728831 9.069207 20 H 9.675451 8.523371 7.310679 7.480507 8.767434 21 H 11.851099 10.617721 9.501139 9.827729 11.145863 22 H 12.382496 11.040599 10.107760 10.729535 12.102959 23 H 10.893342 9.505870 8.755502 9.611374 10.982401 24 H 8.493655 7.109329 6.331240 7.213197 8.577355 25 H 7.426435 6.296777 5.029351 5.190206 6.510899 26 H 6.376636 5.007538 4.169606 5.079866 6.429744 27 H 5.181700 4.173374 2.792630 2.798025 4.149874 28 H 4.004756 2.612927 2.161239 3.459400 4.597810 29 H 2.150708 1.087762 2.156343 3.398536 3.868387 30 H 1.086924 2.150444 3.421814 3.876150 3.400705 6 7 8 9 10 6 C 0.000000 7 H 1.086548 0.000000 8 H 2.157836 2.489035 0.000000 9 H 3.399295 4.293284 2.456461 0.000000 10 C 4.287906 5.374396 4.673694 2.771157 0.000000 11 C 5.249142 6.319559 5.125190 2.795693 1.353128 12 C 6.643277 7.722244 6.562384 4.191990 2.468949 13 C 7.638605 8.695447 7.291692 4.865916 3.666326 14 C 9.040952 10.105644 8.752079 6.328800 4.949416 15 C 9.647047 10.730360 9.610171 7.211913 5.389640 16 C 11.021669 12.104349 10.980961 8.575793 6.764633 17 C 11.806969 12.876711 11.571590 9.151889 7.641447 18 C 11.335057 12.379529 10.888102 8.490162 7.350716 19 C 10.000180 11.036556 9.500319 7.105726 6.104882 20 H 9.790741 10.788844 9.090774 6.761083 6.179467 21 H 12.098365 13.121533 11.525108 9.165547 8.240962 22 H 12.877184 13.947846 12.656624 10.237919 8.698635 23 H 11.574942 12.659928 11.685415 9.310647 7.295280 24 H 9.154493 10.240538 9.311447 6.975568 4.868286 25 H 7.525097 8.538812 6.899711 4.506348 3.958822 26 H 6.993312 8.079503 7.200650 4.940255 2.707953 27 H 5.178979 6.194821 4.615840 2.169193 2.114892 28 H 4.823868 5.888833 5.559856 3.835832 1.090723 29 H 3.399874 4.298775 4.955373 4.304942 2.661088 30 H 2.157100 2.490712 4.301892 4.962164 4.622111 11 12 13 14 15 11 C 0.000000 12 C 1.446876 0.000000 13 C 2.468137 1.353129 0.000000 14 C 3.855380 2.528171 1.462952 0.000000 15 C 4.515250 3.070408 2.530512 1.409786 0.000000 16 C 5.900966 4.458123 3.797428 2.436954 1.390934 17 C 6.643611 5.250269 4.287733 2.825672 2.421894 18 C 6.226343 4.960916 3.763371 2.442479 2.789466 19 C 4.928000 3.757789 2.471492 1.408238 2.411924 20 H 4.939120 4.011968 2.660097 2.156231 3.398510 21 H 7.076527 5.890327 4.621611 3.421891 3.876361 22 H 7.722698 6.320764 5.374221 3.912218 3.405902 23 H 6.564391 5.127113 4.674044 3.416933 2.146491 24 H 4.194432 2.797802 2.772077 2.166320 1.086141 25 H 2.670168 2.093744 1.090717 2.160765 3.459534 26 H 2.162323 1.089803 2.115223 2.794179 2.800361 27 H 1.089813 2.161809 2.705736 4.167339 5.079913 28 H 2.093988 2.671912 3.960283 5.032693 5.194129 29 H 4.012669 4.941609 6.179369 7.312807 7.485040 30 H 5.889932 7.077670 8.239016 9.501167 9.830818 16 17 18 19 20 16 C 0.000000 17 C 1.398635 0.000000 18 C 2.412315 1.395491 0.000000 19 C 2.780478 2.416183 1.393143 0.000000 20 H 3.868234 3.399757 2.150677 1.087759 0.000000 21 H 3.400768 2.157137 1.086917 2.150449 2.471116 22 H 2.160596 1.086549 2.158813 3.402708 4.298727 23 H 1.087000 2.157771 3.398925 3.867465 4.955223 24 H 2.141796 3.399343 3.875481 3.402886 4.305017 25 H 4.597357 4.822687 4.003082 2.611219 2.331591 26 H 4.152821 5.181995 5.184349 4.175216 4.661790 27 H 6.429144 6.990797 6.372432 5.002967 4.783502 28 H 6.516237 7.531117 7.432047 6.301069 6.547000 29 H 8.773618 9.796421 9.679254 8.525284 8.674663 30 H 11.150403 12.101671 11.851875 10.616676 10.603261 21 22 23 24 25 21 H 0.000000 22 H 2.490786 0.000000 23 H 4.301880 2.488853 0.000000 24 H 4.962391 4.293241 2.456428 0.000000 25 H 4.665215 5.887594 5.559742 3.836906 0.000000 26 H 6.203000 6.198014 4.618955 2.171091 3.065768 27 H 7.107046 8.076960 7.201282 4.942699 2.458505 28 H 8.390750 8.545377 6.905223 4.508966 4.494808 29 H 10.606761 10.795408 9.098387 6.765813 6.543509 30 H 12.714125 13.125740 11.531624 9.169667 8.384849 26 27 28 29 30 26 H 0.000000 27 H 3.097494 0.000000 28 H 2.462159 3.065690 0.000000 29 H 4.790089 4.660699 2.334198 0.000000 30 H 7.112308 6.200375 4.667227 2.471039 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420430 0.1454339 0.1387952 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.9303480403 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003411 -0.001702 -0.000153 Rot= 1.000000 0.000086 0.000000 -0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114001788 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013403 -0.000012198 -0.000003294 2 6 0.000006109 -0.000026466 0.000039754 3 6 -0.000032318 -0.000018526 -0.000096539 4 6 0.000012891 0.000013253 0.000003232 5 6 0.000007874 0.000016716 -0.000011212 6 6 -0.000003766 -0.000013410 0.000013493 7 1 -0.000003156 -0.000002042 0.000006476 8 1 0.000000329 0.000004722 -0.000001252 9 1 -0.000018275 0.000017888 -0.000022414 10 6 -0.005927947 0.001457701 -0.000515445 11 6 0.006801883 -0.002874023 0.000271822 12 6 0.006748975 0.002940517 0.000349481 13 6 -0.005934260 -0.001508201 -0.000034726 14 6 -0.000038897 0.000011191 0.000097120 15 6 0.000011434 -0.000011620 -0.000003707 16 6 0.000011793 -0.000022513 0.000016660 17 6 -0.000005251 0.000015414 -0.000014823 18 6 0.000014379 0.000010678 0.000007809 19 6 0.000003902 0.000032941 -0.000039803 20 1 -0.000005938 0.000002694 -0.000000941 21 1 -0.000006974 0.000015728 -0.000014467 22 1 -0.000005128 0.000003140 -0.000007642 23 1 0.000000017 -0.000004206 0.000001854 24 1 -0.000020439 -0.000016995 0.000017561 25 1 -0.000148112 -0.000049248 0.000041392 26 1 -0.000653316 0.000018799 -0.000181247 27 1 -0.000672004 -0.000027941 0.000122711 28 1 -0.000144633 0.000045842 -0.000053345 29 1 -0.000005219 -0.000004003 -0.000002675 30 1 -0.000007354 -0.000015832 0.000014166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801883 RMS 0.001433537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006652331 RMS 0.000786884 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00127 0.00176 0.01641 0.01758 0.01868 Eigenvalues --- 0.01988 0.02043 0.02067 0.02072 0.02107 Eigenvalues --- 0.02138 0.02144 0.02164 0.02169 0.02299 Eigenvalues --- 0.02306 0.02351 0.02432 0.02537 0.02555 Eigenvalues --- 0.02607 0.02649 0.02722 0.02739 0.02828 Eigenvalues --- 0.02906 0.11993 0.12265 0.12804 0.13359 Eigenvalues --- 0.13734 0.14648 0.14763 0.15008 0.15532 Eigenvalues --- 0.15765 0.15904 0.15979 0.15990 0.16019 Eigenvalues --- 0.16919 0.18299 0.19660 0.21033 0.21640 Eigenvalues --- 0.21861 0.21996 0.22418 0.22630 0.23573 Eigenvalues --- 0.24382 0.27464 0.32667 0.33682 0.34530 Eigenvalues --- 0.34833 0.34982 0.35061 0.35096 0.35155 Eigenvalues --- 0.35159 0.35179 0.35211 0.35214 0.35242 Eigenvalues --- 0.35338 0.35427 0.35560 0.36020 0.37982 Eigenvalues --- 0.39222 0.41797 0.42262 0.42382 0.42836 Eigenvalues --- 0.44547 0.45575 0.46099 0.47420 0.47584 Eigenvalues --- 0.48765 0.57021 0.576151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.16711790D-05 EMin= 1.27405592D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02361987 RMS(Int)= 0.00014734 Iteration 2 RMS(Cart)= 0.00025423 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000723 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00000 0.00000 -0.00001 -0.00001 2.63277 R2 2.63709 -0.00001 0.00000 -0.00003 -0.00003 2.63706 R3 2.05399 -0.00002 0.00000 -0.00004 -0.00004 2.05395 R4 2.66115 -0.00005 0.00000 0.00000 0.00000 2.66115 R5 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.66405 -0.00001 0.00000 -0.00024 -0.00024 2.66382 R7 2.76471 0.00006 0.00000 0.00045 0.00045 2.76516 R8 2.62849 -0.00001 0.00000 0.00009 0.00009 2.62858 R9 2.05249 -0.00002 0.00000 -0.00001 -0.00001 2.05248 R10 2.64302 -0.00004 0.00000 -0.00010 -0.00010 2.64292 R11 2.05413 0.00000 0.00000 -0.00002 -0.00002 2.05411 R12 2.05328 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R13 2.55704 -0.00005 0.00000 -0.00065 -0.00065 2.55639 R14 2.06117 0.00001 0.00000 -0.00001 -0.00001 2.06115 R15 2.73420 0.00060 0.00000 0.00263 0.00263 2.73683 R16 2.05945 0.00005 0.00000 0.00013 0.00013 2.05958 R17 2.55704 -0.00006 0.00000 -0.00063 -0.00063 2.55642 R18 2.05943 0.00005 0.00000 0.00014 0.00014 2.05957 R19 2.76458 0.00006 0.00000 0.00041 0.00041 2.76499 R20 2.06116 0.00002 0.00000 0.00002 0.00002 2.06118 R21 2.66411 -0.00002 0.00000 -0.00020 -0.00020 2.66391 R22 2.66118 -0.00006 0.00000 -0.00010 -0.00010 2.66109 R23 2.62848 -0.00001 0.00000 0.00010 0.00010 2.62859 R24 2.05251 -0.00002 0.00000 -0.00003 -0.00003 2.05248 R25 2.64304 -0.00005 0.00000 -0.00013 -0.00013 2.64291 R26 2.05413 0.00000 0.00000 -0.00002 -0.00002 2.05411 R27 2.63710 -0.00001 0.00000 -0.00003 -0.00003 2.63707 R28 2.05328 -0.00001 0.00000 -0.00001 -0.00001 2.05327 R29 2.63266 0.00000 0.00000 0.00001 0.00001 2.63267 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R31 2.05557 0.00000 0.00000 -0.00003 -0.00003 2.05554 A1 2.09623 0.00001 0.00000 -0.00002 -0.00002 2.09621 A2 2.08970 -0.00001 0.00000 0.00001 0.00001 2.08971 A3 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A4 2.11790 0.00000 0.00000 -0.00001 -0.00001 2.11789 A5 2.08900 0.00000 0.00000 -0.00004 -0.00004 2.08896 A6 2.07628 0.00000 0.00000 0.00005 0.00005 2.07633 A7 2.05452 0.00000 0.00000 0.00005 0.00005 2.05457 A8 2.07407 -0.00002 0.00000 0.00015 0.00015 2.07422 A9 2.15460 0.00002 0.00000 -0.00020 -0.00020 2.15439 A10 2.11103 0.00001 0.00000 -0.00005 -0.00005 2.11099 A11 2.09209 0.00000 0.00000 -0.00003 -0.00003 2.09206 A12 2.08004 -0.00001 0.00000 0.00007 0.00007 2.08011 A13 2.10300 0.00000 0.00000 0.00004 0.00004 2.10305 A14 2.08646 0.00001 0.00000 -0.00008 -0.00008 2.08638 A15 2.09372 0.00000 0.00000 0.00004 0.00004 2.09375 A16 2.08368 -0.00001 0.00000 -0.00002 -0.00002 2.08366 A17 2.10057 0.00001 0.00000 -0.00001 -0.00001 2.10055 A18 2.09894 0.00000 0.00000 0.00004 0.00004 2.09897 A19 2.22758 -0.00005 0.00000 -0.00088 -0.00088 2.22670 A20 2.00439 -0.00001 0.00000 0.00039 0.00039 2.00478 A21 2.05121 0.00006 0.00000 0.00049 0.00049 2.05171 A22 2.15859 0.00031 0.00000 0.00091 0.00088 2.15947 A23 2.08637 0.00058 0.00000 0.00187 0.00184 2.08821 A24 2.02805 -0.00042 0.00000 -0.00080 -0.00084 2.02721 A25 2.15736 0.00031 0.00000 0.00113 0.00110 2.15846 A26 2.02884 -0.00042 0.00000 -0.00129 -0.00133 2.02752 A27 2.08693 0.00058 0.00000 0.00222 0.00219 2.08912 A28 2.22858 -0.00005 0.00000 -0.00039 -0.00039 2.22819 A29 2.05083 0.00006 0.00000 0.00027 0.00027 2.05110 A30 2.00378 -0.00001 0.00000 0.00012 0.00012 2.00389 A31 2.15521 0.00002 0.00000 -0.00005 -0.00005 2.15516 A32 2.07342 -0.00002 0.00000 0.00001 0.00001 2.07343 A33 2.05455 0.00000 0.00000 0.00005 0.00005 2.05459 A34 2.11085 0.00001 0.00000 -0.00006 -0.00006 2.11079 A35 2.09233 0.00000 0.00000 -0.00006 -0.00006 2.09227 A36 2.07999 -0.00001 0.00000 0.00011 0.00011 2.08010 A37 2.10311 0.00000 0.00000 0.00005 0.00005 2.10316 A38 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A39 2.09360 0.00000 0.00000 -0.00004 -0.00004 2.09356 A40 2.08375 -0.00001 0.00000 -0.00002 -0.00002 2.08373 A41 2.09885 0.00000 0.00000 -0.00004 -0.00004 2.09882 A42 2.10058 0.00001 0.00000 0.00006 0.00006 2.10064 A43 2.09605 0.00001 0.00000 -0.00004 -0.00004 2.09601 A44 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A45 2.08981 0.00000 0.00000 0.00003 0.00003 2.08984 A46 2.11806 0.00000 0.00000 0.00002 0.00002 2.11808 A47 2.07608 0.00000 0.00000 -0.00001 -0.00001 2.07607 A48 2.08905 0.00000 0.00000 -0.00001 -0.00001 2.08903 D1 0.00222 0.00000 0.00000 0.00058 0.00058 0.00280 D2 -3.14149 0.00000 0.00000 0.00002 0.00002 -3.14147 D3 -3.14050 0.00000 0.00000 0.00036 0.00036 -3.14014 D4 -0.00104 0.00000 0.00000 -0.00019 -0.00019 -0.00123 D5 0.00070 0.00000 0.00000 0.00017 0.00017 0.00087 D6 3.14005 0.00000 0.00000 -0.00039 -0.00039 3.13966 D7 -3.13975 0.00000 0.00000 0.00038 0.00038 -3.13937 D8 -0.00040 0.00000 0.00000 -0.00017 -0.00017 -0.00057 D9 -0.00419 0.00000 0.00000 -0.00121 -0.00121 -0.00540 D10 3.13709 -0.00001 0.00000 -0.00105 -0.00105 3.13604 D11 3.13951 0.00000 0.00000 -0.00066 -0.00066 3.13885 D12 -0.00240 -0.00001 0.00000 -0.00050 -0.00050 -0.00290 D13 0.00335 0.00000 0.00000 0.00114 0.00114 0.00448 D14 -3.13127 0.00001 0.00000 0.00249 0.00249 -3.12878 D15 -3.13791 0.00001 0.00000 0.00096 0.00096 -3.13695 D16 0.01065 0.00002 0.00000 0.00232 0.00232 0.01297 D17 -3.07692 0.00000 0.00000 0.01703 0.01703 -3.05989 D18 0.06778 0.00007 0.00000 0.01653 0.01653 0.08431 D19 0.06435 -0.00001 0.00000 0.01720 0.01720 0.08155 D20 -3.07415 0.00006 0.00000 0.01670 0.01670 -3.05745 D21 -0.00055 0.00000 0.00000 -0.00043 -0.00043 -0.00099 D22 -3.13982 0.00000 0.00000 0.00029 0.00029 -3.13953 D23 3.13411 -0.00001 0.00000 -0.00178 -0.00178 3.13233 D24 -0.00515 -0.00001 0.00000 -0.00106 -0.00106 -0.00621 D25 -0.00152 0.00000 0.00000 -0.00024 -0.00024 -0.00176 D26 -3.14088 0.00000 0.00000 0.00032 0.00032 -3.14056 D27 3.13773 0.00000 0.00000 -0.00096 -0.00096 3.13677 D28 -0.00163 0.00000 0.00000 -0.00040 -0.00040 -0.00203 D29 3.05230 0.00178 0.00000 0.00678 0.00679 3.05909 D30 0.06953 -0.00181 0.00000 -0.00852 -0.00853 0.06100 D31 -0.09247 0.00171 0.00000 0.00729 0.00730 -0.08516 D32 -3.07524 -0.00188 0.00000 -0.00800 -0.00801 -3.08325 D33 -2.63894 -0.00665 0.00000 0.00000 0.00000 -2.63894 D34 0.34970 -0.00309 0.00000 0.01581 0.01580 0.36550 D35 0.34870 -0.00309 0.00000 0.01505 0.01505 0.36375 D36 -2.94585 0.00047 0.00000 0.03086 0.03085 -2.91500 D37 3.05226 0.00178 0.00000 0.00724 0.00725 3.05951 D38 -0.09320 0.00172 0.00000 0.00748 0.00749 -0.08571 D39 0.06844 -0.00181 0.00000 -0.00878 -0.00879 0.05966 D40 -3.07701 -0.00187 0.00000 -0.00854 -0.00855 -3.08556 D41 0.05450 0.00000 0.00000 0.01433 0.01433 0.06883 D42 -3.08665 0.00001 0.00000 0.01443 0.01443 -3.07222 D43 -3.08332 0.00006 0.00000 0.01409 0.01409 -3.06923 D44 0.05872 0.00007 0.00000 0.01420 0.01420 0.07292 D45 -3.13841 0.00001 0.00000 0.00091 0.00091 -3.13750 D46 0.00928 0.00002 0.00000 0.00218 0.00218 0.01146 D47 0.00274 0.00000 0.00000 0.00081 0.00081 0.00355 D48 -3.13275 0.00001 0.00000 0.00208 0.00208 -3.13068 D49 3.13761 -0.00001 0.00000 -0.00101 -0.00101 3.13661 D50 -0.00233 -0.00001 0.00000 -0.00048 -0.00048 -0.00282 D51 -0.00356 0.00000 0.00000 -0.00091 -0.00091 -0.00447 D52 3.13968 0.00000 0.00000 -0.00038 -0.00038 3.13929 D53 -0.00040 0.00000 0.00000 -0.00024 -0.00024 -0.00064 D54 -3.14000 0.00000 0.00000 0.00041 0.00041 -3.13960 D55 3.13513 -0.00001 0.00000 -0.00150 -0.00150 3.13363 D56 -0.00447 -0.00001 0.00000 -0.00085 -0.00085 -0.00532 D57 -0.00122 0.00000 0.00000 -0.00026 -0.00026 -0.00148 D58 -3.14095 0.00000 0.00000 0.00021 0.00021 -3.14074 D59 3.13837 0.00000 0.00000 -0.00091 -0.00091 3.13746 D60 -0.00135 0.00000 0.00000 -0.00044 -0.00044 -0.00180 D61 0.00042 0.00000 0.00000 0.00016 0.00016 0.00058 D62 -3.14000 0.00000 0.00000 0.00028 0.00028 -3.13972 D63 3.14014 0.00000 0.00000 -0.00030 -0.00030 3.13984 D64 -0.00028 0.00000 0.00000 -0.00018 -0.00018 -0.00046 D65 0.00203 0.00001 0.00000 0.00044 0.00044 0.00246 D66 -3.14122 0.00000 0.00000 -0.00009 -0.00009 -3.14131 D67 -3.14074 0.00000 0.00000 0.00032 0.00032 -3.14042 D68 -0.00080 0.00000 0.00000 -0.00021 -0.00021 -0.00101 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.095996 0.001800 NO RMS Displacement 0.023643 0.001200 NO Predicted change in Energy=-2.103048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879577 1.176668 -0.212921 2 6 0 1.680727 1.406466 1.146733 3 6 0 1.249145 0.379207 2.007875 4 6 0 1.017386 -0.892859 1.446451 5 6 0 1.214797 -1.122384 0.088813 6 6 0 1.647992 -0.090388 -0.749840 7 1 0 1.800052 -0.273652 -1.809959 8 1 0 1.027219 -2.111829 -0.320280 9 1 0 0.672281 -1.707436 2.076556 10 6 0 1.064638 0.679527 3.428048 11 6 0 0.744222 -0.183775 4.419041 12 6 0 0.677971 0.186216 5.817682 13 6 0 0.916792 -0.674809 6.833390 14 6 0 0.967452 -0.376710 8.264975 15 6 0 0.684898 0.894347 8.805134 16 6 0 0.753957 1.120310 10.175908 17 6 0 1.105920 0.086000 11.049011 18 6 0 1.386718 -1.179866 10.533176 19 6 0 1.316411 -1.406071 9.160314 20 1 0 1.536357 -2.395397 8.765285 21 1 0 1.659837 -1.993275 11.200328 22 1 0 1.157853 0.266804 12.119147 23 1 0 0.529622 2.108923 10.568165 24 1 0 0.402102 1.711081 8.147381 25 1 0 1.091840 -1.720441 6.577065 26 1 0 0.550510 1.247889 6.028491 27 1 0 0.650715 -1.247003 4.198487 28 1 0 1.204048 1.727294 3.697135 29 1 0 1.863187 2.396765 1.558086 30 1 0 2.214453 1.988399 -0.853476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393201 0.000000 3 C 2.442401 1.408222 0.000000 4 C 2.789235 2.411794 1.409631 0.000000 5 C 2.412181 2.780534 2.436955 1.390983 0.000000 6 C 1.395473 2.416327 2.825701 2.421842 1.398575 7 H 2.158768 3.402802 3.912234 3.405905 2.160603 8 H 3.398860 3.867506 3.416842 2.146467 1.086988 9 H 3.875220 3.402635 2.166003 1.086124 2.141899 10 C 3.764031 2.472327 1.463259 2.530091 3.797357 11 C 4.959325 3.756848 2.526978 3.068177 4.455704 12 C 6.228405 4.930749 3.857216 4.515226 5.900894 13 C 7.348838 6.103554 4.950455 5.392289 6.765977 14 C 8.667161 7.372777 6.308887 6.838214 8.213819 15 C 9.101225 7.739835 6.840065 7.579900 8.962268 16 C 10.449783 9.081122 8.216521 8.962459 10.343671 17 C 11.341042 10.006455 9.047024 9.652729 11.027148 18 C 11.012482 9.740680 8.667779 9.098755 10.445936 19 C 9.738852 8.500621 7.372186 7.736697 9.076504 20 H 9.668797 8.515711 7.310507 7.489479 8.775257 21 H 11.847324 10.612890 9.502554 9.836756 11.154473 22 H 12.386631 11.043825 10.112309 10.736433 12.110409 23 H 10.905196 9.517450 8.762888 9.615315 10.987612 24 H 8.506655 7.122973 6.339157 7.215369 8.580764 25 H 7.424129 6.293873 5.030981 5.197465 6.516917 26 H 6.381749 5.013392 4.172296 5.078964 6.429560 27 H 5.181198 4.173131 2.793109 2.798851 4.150077 28 H 4.006004 2.614326 2.161707 3.459137 4.597909 29 H 2.150667 1.087747 2.156362 3.398451 3.868279 30 H 1.086904 2.150430 3.421790 3.876117 3.400617 6 7 8 9 10 6 C 0.000000 7 H 1.086535 0.000000 8 H 2.157801 2.489038 0.000000 9 H 3.399319 4.293321 2.456489 0.000000 10 C 4.288102 5.374578 4.673652 2.770933 0.000000 11 C 5.248128 6.318488 5.124318 2.795345 1.352784 12 C 6.644531 7.723434 6.563349 4.193086 2.470469 13 C 7.640784 8.697617 7.297411 4.873764 3.667757 14 C 9.044998 10.109803 8.759041 6.336756 4.951863 15 C 9.653745 10.737224 9.613920 7.214097 5.394758 16 C 11.028919 12.111913 10.985961 8.579179 6.769374 17 C 11.812614 12.882712 11.580044 9.160208 7.644152 18 C 11.338504 12.383256 10.899325 8.503127 7.351457 19 C 10.002605 11.039165 9.511224 7.119364 6.105078 20 H 9.790972 10.789213 9.104237 6.779308 6.177684 21 H 12.100728 13.124188 11.538573 9.181513 8.240538 22 H 12.883270 13.954371 12.665476 10.246318 8.701392 23 H 11.583823 12.669199 11.688480 9.310874 7.301417 24 H 9.162864 10.249002 9.311643 6.972386 4.875978 25 H 7.526614 8.540312 6.908743 4.520042 3.959406 26 H 6.995800 8.081939 7.198739 4.936250 2.711027 27 H 5.178635 6.194337 4.616160 2.171418 2.115757 28 H 4.824587 5.889574 5.559654 3.834896 1.090715 29 H 3.399817 4.298701 4.955251 4.304827 2.661455 30 H 2.157075 2.490674 4.301824 4.962115 4.622410 11 12 13 14 15 11 C 0.000000 12 C 1.448267 0.000000 13 C 2.469813 1.352798 0.000000 14 C 3.857235 2.527831 1.463169 0.000000 15 C 4.517044 3.070240 2.530574 1.409679 0.000000 16 C 5.902732 4.457852 3.797551 2.436866 1.390988 17 C 6.645307 5.249761 4.287897 2.825621 2.421914 18 C 6.227973 4.960281 3.763552 2.442454 2.789451 19 C 4.929612 3.757150 2.471642 1.408186 2.411822 20 H 4.940505 4.011224 2.660170 2.156168 3.398380 21 H 7.078029 5.889577 4.621754 3.421838 3.876315 22 H 7.724360 6.320225 5.374381 3.912161 3.405903 23 H 6.566144 5.126978 4.674143 3.416834 2.146528 24 H 4.196194 2.798002 2.771994 2.166177 1.086125 25 H 2.671937 2.093631 1.090729 2.161047 3.459336 26 H 2.162757 1.089879 2.116317 2.795536 2.802285 27 H 1.089881 2.162556 2.709412 4.170618 5.080132 28 H 2.093985 2.673649 3.960898 5.034677 5.201440 29 H 4.012023 4.943220 6.177303 7.312788 7.494354 30 H 5.888918 7.079053 8.237992 9.502363 9.839982 16 17 18 19 20 16 C 0.000000 17 C 1.398565 0.000000 18 C 2.412227 1.395475 0.000000 19 C 2.780358 2.416146 1.393148 0.000000 20 H 3.868101 3.399707 2.150661 1.087745 0.000000 21 H 3.400657 2.157106 1.086886 2.150444 2.471109 22 H 2.160505 1.086543 2.158827 3.402696 4.298716 23 H 1.086990 2.157672 3.398819 3.867333 4.955077 24 H 2.141900 3.399369 3.875443 3.402739 4.304823 25 H 4.597358 4.823041 4.003746 2.611979 2.332695 26 H 4.154363 5.183058 5.185116 4.175934 4.662132 27 H 6.429960 6.993839 6.377655 5.008810 4.791536 28 H 6.522692 7.533496 7.430774 6.298962 6.541648 29 H 8.782174 9.797487 9.673239 8.517887 8.661141 30 H 11.159478 12.104428 11.848160 10.611546 10.592359 21 22 23 24 25 21 H 0.000000 22 H 2.490817 0.000000 23 H 4.301749 2.488699 0.000000 24 H 4.962322 4.293253 2.456570 0.000000 25 H 4.666006 5.887968 5.559586 3.836271 0.000000 26 H 6.203519 6.198990 4.620655 2.173998 3.066750 27 H 7.113439 8.079953 7.200673 4.940226 2.465029 28 H 8.387388 8.547833 6.914589 4.521954 4.493714 29 H 10.596539 10.796770 9.112781 6.784080 6.537317 30 H 12.706515 13.128947 11.545868 9.185693 8.380257 26 27 28 29 30 26 H 0.000000 27 H 3.095713 0.000000 28 H 2.468230 3.066590 0.000000 29 H 4.798704 4.660349 2.336276 0.000000 30 H 7.118886 6.199632 4.668743 2.470988 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4479074 0.1452410 0.1387313 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.8163337853 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001536 -0.000011 0.000125 Rot= 1.000000 0.000010 -0.000006 0.000035 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.114023164 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000064 -0.000000883 0.000003119 2 6 -0.000022895 -0.000033236 0.000060566 3 6 0.000007855 0.000091465 -0.000075270 4 6 0.000017268 -0.000026909 -0.000020643 5 6 -0.000017754 -0.000003793 0.000008564 6 6 0.000003597 -0.000012656 0.000011852 7 1 0.000000704 -0.000008096 -0.000002367 8 1 0.000001826 -0.000002475 -0.000010503 9 1 -0.000001337 0.000005911 -0.000012766 10 6 -0.005824609 0.001398082 -0.000610889 11 6 0.005874755 -0.002899419 0.000993763 12 6 0.005815821 0.002982949 -0.000442425 13 6 -0.005826736 -0.001500195 0.000019943 14 6 0.000013097 -0.000038213 0.000061049 15 6 0.000000959 0.000025583 0.000024457 16 6 -0.000009282 0.000006985 -0.000022519 17 6 0.000004436 0.000008861 -0.000001383 18 6 0.000002100 -0.000001969 -0.000008792 19 6 -0.000019658 0.000012729 -0.000032468 20 1 0.000002628 -0.000006457 -0.000002844 21 1 -0.000003198 -0.000001493 -0.000003791 22 1 -0.000000828 0.000000112 -0.000002140 23 1 0.000001819 0.000006446 0.000000489 24 1 -0.000002164 -0.000002193 0.000000018 25 1 0.000007784 -0.000001913 0.000017059 26 1 -0.000010694 -0.000000326 -0.000004884 27 1 -0.000032195 -0.000003962 0.000051540 28 1 0.000017547 0.000006164 -0.000018246 29 1 0.000002320 0.000004245 0.000012338 30 1 -0.000003231 -0.000005343 0.000007174 ------------------------------------------------------------------- Cartesian Forces: Max 0.005874755 RMS 0.001330482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006309102 RMS 0.000741512 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-05 DEPred=-2.10D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 9.9379D-01 1.8826D-01 Trust test= 1.02D+00 RLast= 6.28D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00176 0.01591 0.01748 0.01868 Eigenvalues --- 0.01987 0.02040 0.02066 0.02072 0.02106 Eigenvalues --- 0.02138 0.02143 0.02164 0.02169 0.02296 Eigenvalues --- 0.02308 0.02348 0.02433 0.02535 0.02559 Eigenvalues --- 0.02606 0.02656 0.02722 0.02743 0.02828 Eigenvalues --- 0.02906 0.12032 0.12268 0.12805 0.13361 Eigenvalues --- 0.13744 0.14647 0.14723 0.14978 0.15531 Eigenvalues --- 0.15765 0.15903 0.15979 0.15990 0.16018 Eigenvalues --- 0.16931 0.18327 0.19656 0.21036 0.21641 Eigenvalues --- 0.21861 0.21996 0.22418 0.22624 0.23575 Eigenvalues --- 0.24382 0.27492 0.32655 0.33682 0.34516 Eigenvalues --- 0.34833 0.34981 0.35062 0.35095 0.35155 Eigenvalues --- 0.35157 0.35179 0.35212 0.35215 0.35242 Eigenvalues --- 0.35341 0.35427 0.35554 0.35984 0.37974 Eigenvalues --- 0.39314 0.41797 0.42263 0.42386 0.42842 Eigenvalues --- 0.44543 0.45575 0.46101 0.47411 0.47590 Eigenvalues --- 0.48766 0.57023 0.576321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.56882730D-07 EMin= 1.29465015D-03 Quartic linear search produced a step of 0.02437. Iteration 1 RMS(Cart)= 0.00221132 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00000 0.00000 0.00002 0.00002 2.63279 R2 2.63706 0.00002 0.00000 0.00003 0.00003 2.63709 R3 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66115 -0.00009 0.00000 -0.00021 -0.00021 2.66094 R5 2.05554 0.00001 0.00000 0.00002 0.00002 2.05557 R6 2.66382 0.00004 -0.00001 0.00008 0.00007 2.66389 R7 2.76516 0.00001 0.00001 0.00001 0.00002 2.76518 R8 2.62858 -0.00002 0.00000 -0.00003 -0.00003 2.62855 R9 2.05248 -0.00001 0.00000 -0.00002 -0.00002 2.05245 R10 2.64292 -0.00002 0.00000 -0.00003 -0.00003 2.64289 R11 2.05411 0.00001 0.00000 0.00002 0.00002 2.05413 R12 2.05325 0.00000 0.00000 0.00001 0.00001 2.05327 R13 2.55639 0.00000 -0.00002 -0.00003 -0.00004 2.55635 R14 2.06115 0.00000 0.00000 0.00001 0.00001 2.06117 R15 2.73683 0.00000 0.00006 0.00002 0.00008 2.73691 R16 2.05958 0.00000 0.00000 -0.00001 0.00000 2.05957 R17 2.55642 -0.00004 -0.00002 -0.00007 -0.00009 2.55633 R18 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R19 2.76499 0.00001 0.00001 0.00005 0.00006 2.76505 R20 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R21 2.66391 0.00002 0.00000 0.00006 0.00005 2.66396 R22 2.66109 -0.00005 0.00000 -0.00010 -0.00011 2.66098 R23 2.62859 -0.00003 0.00000 -0.00006 -0.00005 2.62853 R24 2.05248 0.00000 0.00000 -0.00001 -0.00001 2.05247 R25 2.64291 0.00000 0.00000 0.00000 -0.00001 2.64290 R26 2.05411 0.00001 0.00000 0.00001 0.00001 2.05413 R27 2.63707 0.00002 0.00000 0.00005 0.00005 2.63711 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63267 0.00000 0.00000 -0.00002 -0.00002 2.63265 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 A1 2.09621 0.00001 0.00000 0.00005 0.00005 2.09626 A2 2.08971 -0.00001 0.00000 -0.00004 -0.00004 2.08967 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.11789 -0.00001 0.00000 -0.00008 -0.00008 2.11781 A5 2.08896 0.00002 0.00000 0.00008 0.00008 2.08904 A6 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A7 2.05457 0.00002 0.00000 0.00008 0.00008 2.05464 A8 2.07422 -0.00004 0.00000 -0.00013 -0.00012 2.07410 A9 2.15439 0.00002 0.00000 0.00005 0.00005 2.15444 A10 2.11099 0.00000 0.00000 0.00002 0.00002 2.11101 A11 2.09206 0.00001 0.00000 0.00002 0.00002 2.09209 A12 2.08011 -0.00001 0.00000 -0.00004 -0.00004 2.08006 A13 2.10305 -0.00002 0.00000 -0.00008 -0.00008 2.10297 A14 2.08638 0.00002 0.00000 0.00007 0.00007 2.08645 A15 2.09375 0.00000 0.00000 0.00001 0.00001 2.09377 A16 2.08366 0.00000 0.00000 0.00002 0.00002 2.08368 A17 2.10055 0.00001 0.00000 0.00001 0.00001 2.10056 A18 2.09897 -0.00001 0.00000 -0.00003 -0.00003 2.09894 A19 2.22670 0.00004 -0.00002 0.00024 0.00022 2.22692 A20 2.00478 -0.00004 0.00001 -0.00024 -0.00023 2.00455 A21 2.05171 0.00000 0.00001 -0.00001 0.00001 2.05171 A22 2.15947 0.00012 0.00002 0.00001 0.00003 2.15950 A23 2.08821 0.00043 0.00004 0.00043 0.00047 2.08869 A24 2.02721 -0.00017 -0.00002 -0.00035 -0.00037 2.02683 A25 2.15846 0.00009 0.00003 -0.00009 -0.00007 2.15839 A26 2.02752 -0.00011 -0.00003 0.00003 0.00000 2.02751 A27 2.08912 0.00038 0.00005 0.00005 0.00010 2.08922 A28 2.22819 -0.00005 -0.00001 -0.00020 -0.00021 2.22797 A29 2.05110 0.00004 0.00001 0.00020 0.00021 2.05131 A30 2.00389 0.00001 0.00000 0.00000 0.00001 2.00390 A31 2.15516 -0.00003 0.00000 -0.00012 -0.00012 2.15504 A32 2.07343 0.00001 0.00000 0.00004 0.00004 2.07347 A33 2.05459 0.00002 0.00000 0.00008 0.00008 2.05467 A34 2.11079 0.00000 0.00000 0.00003 0.00003 2.11082 A35 2.09227 0.00000 0.00000 -0.00004 -0.00004 2.09223 A36 2.08010 0.00000 0.00000 0.00001 0.00001 2.08011 A37 2.10316 -0.00002 0.00000 -0.00009 -0.00009 2.10306 A38 2.08647 0.00001 0.00000 0.00003 0.00003 2.08650 A39 2.09356 0.00001 0.00000 0.00006 0.00006 2.09362 A40 2.08373 0.00001 0.00000 0.00004 0.00004 2.08377 A41 2.09882 0.00000 0.00000 -0.00001 -0.00001 2.09880 A42 2.10064 0.00000 0.00000 -0.00003 -0.00003 2.10061 A43 2.09601 0.00001 0.00000 0.00005 0.00005 2.09606 A44 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09732 A45 2.08984 -0.00001 0.00000 -0.00003 -0.00003 2.08981 A46 2.11808 -0.00002 0.00000 -0.00010 -0.00010 2.11798 A47 2.07607 0.00001 0.00000 0.00004 0.00004 2.07612 A48 2.08903 0.00001 0.00000 0.00006 0.00006 2.08909 D1 0.00280 0.00000 0.00001 -0.00008 -0.00007 0.00273 D2 -3.14147 0.00000 0.00000 -0.00006 -0.00006 -3.14153 D3 -3.14014 0.00000 0.00001 -0.00003 -0.00002 -3.14016 D4 -0.00123 0.00000 0.00000 -0.00001 -0.00002 -0.00124 D5 0.00087 0.00000 0.00000 0.00004 0.00005 0.00091 D6 3.13966 0.00000 -0.00001 0.00008 0.00007 3.13973 D7 -3.13937 0.00000 0.00001 -0.00001 0.00000 -3.13937 D8 -0.00057 0.00000 0.00000 0.00003 0.00002 -0.00055 D9 -0.00540 0.00000 -0.00003 0.00021 0.00018 -0.00523 D10 3.13604 0.00000 -0.00003 -0.00004 -0.00007 3.13597 D11 3.13885 0.00000 -0.00002 0.00019 0.00017 3.13902 D12 -0.00290 0.00000 -0.00001 -0.00006 -0.00007 -0.00297 D13 0.00448 0.00000 0.00003 -0.00030 -0.00027 0.00421 D14 -3.12878 0.00000 0.00006 -0.00044 -0.00038 -3.12916 D15 -3.13695 0.00000 0.00002 -0.00004 -0.00001 -3.13696 D16 0.01297 0.00001 0.00006 -0.00018 -0.00012 0.01285 D17 -3.05989 0.00000 0.00042 -0.00282 -0.00240 -3.06229 D18 0.08431 0.00000 0.00040 -0.00265 -0.00225 0.08205 D19 0.08155 -0.00001 0.00042 -0.00309 -0.00267 0.07888 D20 -3.05745 -0.00001 0.00041 -0.00292 -0.00251 -3.05996 D21 -0.00099 0.00000 -0.00001 0.00027 0.00026 -0.00072 D22 -3.13953 0.00000 0.00001 -0.00001 -0.00001 -3.13953 D23 3.13233 0.00000 -0.00004 0.00041 0.00037 3.13271 D24 -0.00621 0.00000 -0.00003 0.00013 0.00010 -0.00611 D25 -0.00176 0.00000 -0.00001 -0.00014 -0.00014 -0.00191 D26 -3.14056 0.00000 0.00001 -0.00017 -0.00017 -3.14073 D27 3.13677 0.00000 -0.00002 0.00015 0.00013 3.13689 D28 -0.00203 0.00000 -0.00001 0.00011 0.00010 -0.00193 D29 3.05909 0.00160 0.00017 0.00053 0.00069 3.05978 D30 0.06100 -0.00159 -0.00021 -0.00018 -0.00038 0.06062 D31 -0.08516 0.00160 0.00018 0.00036 0.00054 -0.08463 D32 -3.08325 -0.00159 -0.00020 -0.00034 -0.00054 -3.08379 D33 -2.63894 -0.00631 0.00000 0.00000 0.00000 -2.63894 D34 0.36550 -0.00320 0.00039 -0.00011 0.00028 0.36578 D35 0.36375 -0.00318 0.00037 0.00074 0.00111 0.36485 D36 -2.91500 -0.00007 0.00075 0.00063 0.00138 -2.91362 D37 3.05951 0.00159 0.00018 -0.00001 0.00016 3.05967 D38 -0.08571 0.00159 0.00018 -0.00012 0.00006 -0.08565 D39 0.05966 -0.00159 -0.00021 0.00010 -0.00011 0.05954 D40 -3.08556 -0.00158 -0.00021 -0.00001 -0.00022 -3.08577 D41 0.06883 0.00000 0.00035 -0.00228 -0.00194 0.06689 D42 -3.07222 0.00000 0.00035 -0.00214 -0.00179 -3.07401 D43 -3.06923 0.00000 0.00034 -0.00218 -0.00184 -3.07106 D44 0.07292 0.00000 0.00035 -0.00204 -0.00169 0.07122 D45 -3.13750 0.00000 0.00002 0.00007 0.00009 -3.13741 D46 0.01146 0.00000 0.00005 -0.00010 -0.00005 0.01141 D47 0.00355 0.00000 0.00002 -0.00007 -0.00005 0.00350 D48 -3.13068 0.00000 0.00005 -0.00025 -0.00019 -3.13087 D49 3.13661 0.00000 -0.00002 -0.00011 -0.00014 3.13647 D50 -0.00282 0.00000 -0.00001 -0.00004 -0.00005 -0.00287 D51 -0.00447 0.00000 -0.00002 0.00002 0.00000 -0.00447 D52 3.13929 0.00000 -0.00001 0.00009 0.00008 3.13938 D53 -0.00064 0.00000 -0.00001 0.00010 0.00010 -0.00054 D54 -3.13960 0.00000 0.00001 -0.00008 -0.00007 -3.13967 D55 3.13363 0.00000 -0.00004 0.00028 0.00024 3.13387 D56 -0.00532 0.00000 -0.00002 0.00010 0.00007 -0.00525 D57 -0.00148 0.00000 -0.00001 -0.00008 -0.00009 -0.00157 D58 -3.14074 0.00000 0.00000 -0.00010 -0.00009 -3.14083 D59 3.13746 0.00000 -0.00002 0.00010 0.00008 3.13754 D60 -0.00180 0.00000 -0.00001 0.00009 0.00007 -0.00172 D61 0.00058 0.00000 0.00000 0.00004 0.00004 0.00062 D62 -3.13972 0.00000 0.00001 0.00005 0.00005 -3.13966 D63 3.13984 0.00000 -0.00001 0.00005 0.00004 3.13988 D64 -0.00046 0.00000 0.00000 0.00006 0.00005 -0.00041 D65 0.00246 0.00000 0.00001 0.00000 0.00001 0.00247 D66 -3.14131 0.00000 0.00000 -0.00008 -0.00008 -3.14139 D67 -3.14042 0.00000 0.00001 -0.00001 -0.00001 -3.14043 D68 -0.00101 0.00000 -0.00001 -0.00009 -0.00009 -0.00110 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008806 0.001800 NO RMS Displacement 0.002212 0.001200 NO Predicted change in Energy=-1.390879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876871 1.177704 -0.213221 2 6 0 1.678619 1.407076 1.146602 3 6 0 1.249515 0.379017 2.007847 4 6 0 1.019791 -0.893513 1.446540 5 6 0 1.216487 -1.122598 0.088739 6 6 0 1.647216 -0.089739 -0.750094 7 1 0 1.798891 -0.272653 -1.810335 8 1 0 1.030539 -2.112382 -0.320299 9 1 0 0.676941 -1.708837 2.076889 10 6 0 1.065628 0.678969 3.428190 11 6 0 0.744992 -0.184233 4.419168 12 6 0 0.678645 0.185792 5.817841 13 6 0 0.917242 -0.675298 6.833487 14 6 0 0.967574 -0.377018 8.265080 15 6 0 0.687065 0.894761 8.804676 16 6 0 0.755745 1.121077 10.175382 17 6 0 1.105407 0.086375 11.048941 18 6 0 1.384157 -1.180186 10.533635 19 6 0 1.314166 -1.406750 9.160824 20 1 0 1.532575 -2.396587 8.766193 21 1 0 1.655424 -1.993879 11.201193 22 1 0 1.157160 0.267398 12.119046 23 1 0 0.533082 2.110254 10.567188 24 1 0 0.406299 1.711807 8.146449 25 1 0 1.092243 -1.720978 6.577331 26 1 0 0.551048 1.247455 6.028620 27 1 0 0.650243 -1.247415 4.198932 28 1 0 1.205675 1.726645 3.697332 29 1 0 1.859613 2.397655 1.557959 30 1 0 2.209821 1.990082 -0.853936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393210 0.000000 3 C 2.442257 1.408111 0.000000 4 C 2.789146 2.411789 1.409671 0.000000 5 C 2.412194 2.780628 2.436989 1.390968 0.000000 6 C 1.395489 2.416381 2.825622 2.421759 1.398559 7 H 2.158794 3.402856 3.912161 3.405833 2.160575 8 H 3.398884 3.867608 3.416911 2.146503 1.086996 9 H 3.875120 3.402602 2.166043 1.086111 2.141851 10 C 3.763871 2.472153 1.463271 2.530166 3.797412 11 C 4.959340 3.756808 2.527106 3.068406 4.455946 12 C 6.228431 4.930716 3.857368 4.515480 5.901167 13 C 7.349191 6.103822 4.950636 5.392341 6.766185 14 C 8.667501 7.373012 6.309045 6.838274 8.214037 15 C 9.100449 7.738976 6.839534 7.579631 8.962008 16 C 10.449076 9.080328 8.216026 8.962197 10.343438 17 C 11.341183 10.006454 9.046977 9.652648 11.027238 18 C 11.013506 9.741510 8.668235 9.098914 10.446400 19 C 9.740060 8.501659 7.372803 7.736941 9.077060 20 H 9.670780 8.517473 7.311590 7.489961 8.776171 21 H 11.848916 10.614227 9.503315 9.837077 11.155197 22 H 12.386744 11.043790 10.112236 10.736339 12.110487 23 H 10.903790 9.515994 8.762007 9.614870 10.987095 24 H 8.504818 7.121062 6.337964 7.214767 8.580032 25 H 7.424931 6.294551 5.031392 5.197593 6.517309 26 H 6.381477 5.013082 4.172368 5.079264 6.429786 27 H 5.181980 4.173799 2.793790 2.799549 4.150891 28 H 4.005529 2.613814 2.161569 3.459169 4.597852 29 H 2.150734 1.087760 2.156274 3.398456 3.868385 30 H 1.086890 2.150402 3.421626 3.876014 3.400608 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157799 2.489011 0.000000 9 H 3.399227 4.293240 2.456500 0.000000 10 C 4.288032 5.374515 4.673762 2.771049 0.000000 11 C 5.248258 6.318641 5.124631 2.795590 1.352761 12 C 6.644684 7.723613 6.563703 4.193369 2.470508 13 C 7.641103 8.697994 7.297582 4.873518 3.667711 14 C 9.045320 10.110192 8.759235 6.336555 4.951791 15 C 9.653226 10.736735 9.613847 7.214011 5.394115 16 C 11.028455 12.111484 10.985904 8.579056 6.768757 17 C 11.812781 12.882965 11.580145 9.159917 7.643859 18 C 11.339348 12.384232 10.899629 8.502716 7.351548 19 C 10.003587 11.040266 9.511575 7.118950 6.105333 20 H 9.792570 10.790967 9.104788 6.778784 6.178298 21 H 12.102028 13.125664 11.539034 9.181046 8.240846 22 H 12.883418 13.954609 12.665571 10.246025 8.701076 23 H 11.582838 12.668212 11.688263 9.310818 7.300511 24 H 9.161547 10.247680 9.311280 6.972347 4.874776 25 H 7.527290 8.541074 6.909002 4.519580 3.959488 26 H 6.995759 8.081897 7.199111 4.936769 2.711126 27 H 5.179482 6.195227 4.616952 2.171794 2.116021 28 H 4.824294 5.889269 5.559690 3.835092 1.090722 29 H 3.399905 4.298795 4.955366 4.304797 2.661213 30 H 2.157074 2.490689 4.301824 4.962002 4.622208 11 12 13 14 15 11 C 0.000000 12 C 1.448312 0.000000 13 C 2.469768 1.352753 0.000000 14 C 3.857169 2.527690 1.463203 0.000000 15 C 4.516665 3.069836 2.530544 1.409707 0.000000 16 C 5.902367 4.457450 3.797539 2.436885 1.390960 17 C 6.645074 5.249420 4.287843 2.825528 2.421822 18 C 6.227934 4.960076 3.763511 2.442326 2.789380 19 C 4.929687 3.757075 2.471653 1.408130 2.411856 20 H 4.940792 4.011316 2.660230 2.156154 3.398433 21 H 7.078104 5.889443 4.621733 3.421715 3.876242 22 H 7.724116 6.319874 5.374324 3.912066 3.405821 23 H 6.565647 5.126503 4.674120 3.416871 2.146527 24 H 4.195510 2.797376 2.771859 2.166171 1.086120 25 H 2.672047 2.093719 1.090728 2.161080 3.459383 26 H 2.162795 1.089880 2.116339 2.795382 2.801675 27 H 1.089880 2.162350 2.709149 4.170354 5.079681 28 H 2.093974 2.673677 3.960807 5.034522 5.200572 29 H 4.011862 4.943037 6.177564 7.313003 7.493228 30 H 5.888888 7.079024 8.238416 9.502779 9.839071 16 17 18 19 20 16 C 0.000000 17 C 1.398562 0.000000 18 C 2.412272 1.395500 0.000000 19 C 2.780480 2.416192 1.393140 0.000000 20 H 3.868234 3.399781 2.150700 1.087756 0.000000 21 H 3.400685 2.157118 1.086883 2.150414 2.471131 22 H 2.160493 1.086541 2.158832 3.402719 4.298764 23 H 1.086997 2.157713 3.398889 3.867462 4.955218 24 H 2.141878 3.399300 3.875369 3.402731 4.304821 25 H 4.597442 4.823069 4.003749 2.611977 2.332693 26 H 4.153734 5.182571 5.184850 4.175866 4.662268 27 H 6.429529 6.993482 6.377430 5.008649 4.791554 28 H 6.521831 7.533040 7.430784 6.299181 6.542267 29 H 8.781124 9.797427 9.674180 8.519071 8.663161 30 H 11.158645 12.104640 11.849435 10.613016 10.594736 21 22 23 24 25 21 H 0.000000 22 H 2.490802 0.000000 23 H 4.301804 2.488745 0.000000 24 H 4.962245 4.293207 2.456585 0.000000 25 H 4.666020 5.887992 5.559672 3.836231 0.000000 26 H 6.203338 6.198481 4.619885 2.172965 3.066850 27 H 7.113315 8.079593 7.200163 4.939575 2.465038 28 H 8.387640 8.547340 6.913353 4.520384 4.493703 29 H 10.598076 10.796665 9.110899 6.781645 6.538049 30 H 12.708479 13.129128 11.544175 9.183522 8.381210 26 27 28 29 30 26 H 0.000000 27 H 3.095477 0.000000 28 H 2.468413 3.066780 0.000000 29 H 4.798136 4.660885 2.335552 0.000000 30 H 7.118469 6.200416 4.668164 2.471033 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4485652 0.1452453 0.1387213 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.8202869712 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000073 -0.000063 -0.000019 Rot= 1.000000 -0.000003 0.000001 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114023299 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002834 -0.000005318 -0.000009269 2 6 -0.000001157 -0.000002581 0.000002663 3 6 0.000004446 0.000003198 -0.000008517 4 6 0.000000817 -0.000008277 -0.000010047 5 6 -0.000003749 -0.000006632 0.000020688 6 6 0.000002264 0.000018448 -0.000003295 7 1 0.000000490 -0.000001969 0.000000587 8 1 0.000001188 0.000002372 -0.000004505 9 1 -0.000003830 0.000003836 -0.000000876 10 6 -0.005813195 0.001397871 -0.000627640 11 6 0.005804788 -0.002902529 0.001037948 12 6 0.005833171 0.002989282 -0.000506951 13 6 -0.005827895 -0.001486858 0.000085880 14 6 0.000005492 -0.000003811 0.000017579 15 6 -0.000001724 0.000005745 0.000005480 16 6 -0.000000028 0.000001248 -0.000018972 17 6 0.000003570 -0.000016955 0.000005791 18 6 -0.000001876 0.000008118 0.000018091 19 6 -0.000004807 0.000009575 -0.000018631 20 1 -0.000001483 0.000000183 0.000002619 21 1 -0.000001100 0.000000080 0.000000938 22 1 -0.000000361 -0.000001634 0.000000215 23 1 0.000002460 -0.000000166 0.000001181 24 1 -0.000002604 0.000001240 0.000004075 25 1 -0.000000527 0.000001800 0.000007285 26 1 -0.000000270 -0.000006023 -0.000001906 27 1 -0.000000952 0.000000694 0.000005816 28 1 0.000002441 0.000001194 -0.000004109 29 1 0.000000900 -0.000001578 0.000000029 30 1 0.000000697 -0.000000555 -0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005833171 RMS 0.001328087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006298330 RMS 0.000740131 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-07 DEPred=-1.39D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 6.60D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00131 0.00184 0.01586 0.01732 0.01868 Eigenvalues --- 0.01978 0.02044 0.02070 0.02073 0.02112 Eigenvalues --- 0.02136 0.02145 0.02163 0.02170 0.02295 Eigenvalues --- 0.02308 0.02357 0.02435 0.02542 0.02560 Eigenvalues --- 0.02616 0.02653 0.02722 0.02759 0.02828 Eigenvalues --- 0.02925 0.12059 0.12243 0.12842 0.13200 Eigenvalues --- 0.13755 0.14086 0.14661 0.14903 0.15519 Eigenvalues --- 0.15764 0.15913 0.15973 0.15988 0.16013 Eigenvalues --- 0.16950 0.18321 0.19559 0.20976 0.21565 Eigenvalues --- 0.21987 0.22090 0.22501 0.22781 0.23578 Eigenvalues --- 0.24378 0.27597 0.32612 0.33647 0.34226 Eigenvalues --- 0.34848 0.34985 0.35016 0.35093 0.35126 Eigenvalues --- 0.35156 0.35182 0.35207 0.35214 0.35249 Eigenvalues --- 0.35298 0.35348 0.35457 0.35740 0.38137 Eigenvalues --- 0.38701 0.41840 0.42213 0.42588 0.42914 Eigenvalues --- 0.44650 0.45609 0.46409 0.47494 0.48293 Eigenvalues --- 0.48734 0.57148 0.576681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.55209581D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95611 0.04389 Iteration 1 RMS(Cart)= 0.00107170 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00000 0.00000 0.00002 0.00002 2.63280 R2 2.63709 -0.00001 0.00000 -0.00002 -0.00003 2.63707 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66094 0.00000 0.00001 -0.00003 -0.00002 2.66093 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66389 0.00000 0.00000 0.00002 0.00001 2.66391 R7 2.76518 0.00001 0.00000 0.00004 0.00004 2.76522 R8 2.62855 -0.00001 0.00000 -0.00002 -0.00002 2.62853 R9 2.05245 0.00000 0.00000 -0.00001 0.00000 2.05245 R10 2.64289 0.00001 0.00000 0.00002 0.00003 2.64292 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55635 -0.00001 0.00000 -0.00003 -0.00003 2.55631 R14 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R15 2.73691 0.00000 0.00000 0.00003 0.00003 2.73694 R16 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R17 2.55633 0.00000 0.00000 -0.00002 -0.00002 2.55632 R18 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R19 2.76505 0.00002 0.00000 0.00005 0.00005 2.76510 R20 2.06118 0.00000 0.00000 -0.00001 -0.00001 2.06117 R21 2.66396 0.00000 0.00000 0.00002 0.00002 2.66398 R22 2.66098 -0.00001 0.00000 -0.00003 -0.00003 2.66095 R23 2.62853 -0.00001 0.00000 -0.00002 -0.00002 2.62851 R24 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R25 2.64290 0.00001 0.00000 0.00003 0.00003 2.64293 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63711 -0.00002 0.00000 -0.00003 -0.00003 2.63708 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63265 0.00001 0.00000 0.00003 0.00003 2.63268 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09626 0.00000 0.00000 -0.00002 -0.00002 2.09624 A2 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09726 A4 2.11781 0.00000 0.00000 0.00000 0.00001 2.11781 A5 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A6 2.07633 0.00000 0.00000 -0.00001 -0.00001 2.07633 A7 2.05464 0.00000 0.00000 0.00002 0.00001 2.05466 A8 2.07410 -0.00001 0.00001 -0.00002 -0.00001 2.07409 A9 2.15444 0.00001 0.00000 0.00000 0.00000 2.15444 A10 2.11101 0.00000 0.00000 -0.00002 -0.00002 2.11099 A11 2.09209 0.00000 0.00000 -0.00002 -0.00002 2.09207 A12 2.08006 0.00000 0.00000 0.00003 0.00004 2.08010 A13 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A14 2.08645 0.00000 0.00000 0.00004 0.00004 2.08649 A15 2.09377 -0.00001 0.00000 -0.00004 -0.00004 2.09372 A16 2.08368 0.00000 0.00000 0.00001 0.00001 2.08369 A17 2.10056 0.00000 0.00000 0.00001 0.00001 2.10057 A18 2.09894 0.00000 0.00000 -0.00002 -0.00002 2.09892 A19 2.22692 0.00002 -0.00001 0.00006 0.00005 2.22698 A20 2.00455 -0.00001 0.00001 -0.00008 -0.00007 2.00448 A21 2.05171 0.00000 0.00000 0.00002 0.00002 2.05173 A22 2.15950 0.00011 0.00000 0.00003 0.00002 2.15952 A23 2.08869 0.00037 -0.00002 0.00007 0.00005 2.08873 A24 2.02683 -0.00012 0.00002 -0.00008 -0.00007 2.02677 A25 2.15839 0.00010 0.00000 -0.00007 -0.00007 2.15832 A26 2.02751 -0.00011 0.00000 0.00003 0.00003 2.02754 A27 2.08922 0.00037 0.00000 0.00005 0.00005 2.08927 A28 2.22797 0.00001 0.00001 0.00004 0.00005 2.22802 A29 2.05131 0.00000 -0.00001 0.00005 0.00004 2.05134 A30 2.00390 -0.00001 0.00000 -0.00008 -0.00008 2.00382 A31 2.15504 0.00001 0.00001 0.00004 0.00004 2.15508 A32 2.07347 -0.00001 0.00000 -0.00003 -0.00003 2.07344 A33 2.05467 0.00000 0.00000 -0.00001 -0.00001 2.05466 A34 2.11082 0.00000 0.00000 -0.00001 -0.00001 2.11081 A35 2.09223 0.00001 0.00000 0.00003 0.00004 2.09227 A36 2.08011 0.00000 0.00000 -0.00002 -0.00002 2.08009 A37 2.10306 0.00001 0.00000 0.00002 0.00002 2.10309 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09362 0.00000 0.00000 -0.00002 -0.00002 2.09359 A40 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A41 2.09880 0.00000 0.00000 0.00000 0.00000 2.09881 A42 2.10061 0.00000 0.00000 0.00001 0.00001 2.10062 A43 2.09606 0.00000 0.00000 -0.00001 -0.00002 2.09604 A44 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A45 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A46 2.11798 0.00001 0.00000 0.00002 0.00003 2.11800 A47 2.07612 0.00000 0.00000 0.00001 0.00000 2.07612 A48 2.08909 -0.00001 0.00000 -0.00003 -0.00003 2.08906 D1 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D2 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D3 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14018 D4 -0.00124 0.00000 0.00000 -0.00002 -0.00002 -0.00126 D5 0.00091 0.00000 0.00000 0.00002 0.00002 0.00093 D6 3.13973 0.00000 0.00000 0.00003 0.00003 3.13976 D7 -3.13937 0.00000 0.00000 0.00003 0.00003 -3.13934 D8 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D9 -0.00523 0.00000 -0.00001 -0.00003 -0.00004 -0.00526 D10 3.13597 0.00000 0.00000 -0.00003 -0.00002 3.13595 D11 3.13902 0.00000 -0.00001 -0.00002 -0.00003 3.13899 D12 -0.00297 0.00000 0.00000 -0.00002 -0.00002 -0.00299 D13 0.00421 0.00000 0.00001 0.00005 0.00006 0.00428 D14 -3.12916 0.00000 0.00002 0.00010 0.00012 -3.12904 D15 -3.13696 0.00000 0.00000 0.00005 0.00005 -3.13692 D16 0.01285 0.00000 0.00001 0.00010 0.00010 0.01295 D17 -3.06229 0.00000 0.00011 0.00007 0.00017 -3.06212 D18 0.08205 0.00000 0.00010 0.00005 0.00014 0.08220 D19 0.07888 0.00000 0.00012 0.00007 0.00019 0.07907 D20 -3.05996 0.00000 0.00011 0.00005 0.00016 -3.05980 D21 -0.00072 0.00000 -0.00001 -0.00004 -0.00005 -0.00078 D22 -3.13953 0.00000 0.00000 -0.00003 -0.00003 -3.13957 D23 3.13271 0.00000 -0.00002 -0.00009 -0.00011 3.13260 D24 -0.00611 0.00000 0.00000 -0.00008 -0.00009 -0.00619 D25 -0.00191 0.00000 0.00001 0.00001 0.00001 -0.00189 D26 -3.14073 0.00000 0.00001 -0.00001 0.00000 -3.14073 D27 3.13689 0.00000 -0.00001 0.00000 -0.00001 3.13688 D28 -0.00193 0.00000 0.00000 -0.00001 -0.00002 -0.00195 D29 3.05978 0.00158 -0.00003 0.00007 0.00004 3.05982 D30 0.06062 -0.00158 0.00002 -0.00001 0.00001 0.06062 D31 -0.08463 0.00158 -0.00002 0.00009 0.00007 -0.08456 D32 -3.08379 -0.00158 0.00002 0.00001 0.00003 -3.08376 D33 -2.63894 -0.00630 0.00000 0.00000 0.00000 -2.63894 D34 0.36578 -0.00319 -0.00001 0.00011 0.00010 0.36588 D35 0.36485 -0.00320 -0.00005 0.00009 0.00004 0.36489 D36 -2.91362 -0.00009 -0.00006 0.00020 0.00014 -2.91348 D37 3.05967 0.00159 -0.00001 0.00017 0.00016 3.05983 D38 -0.08565 0.00159 0.00000 0.00033 0.00032 -0.08532 D39 0.05954 -0.00158 0.00000 0.00005 0.00006 0.05960 D40 -3.08577 -0.00158 0.00001 0.00021 0.00022 -3.08556 D41 0.06689 0.00000 0.00008 0.00145 0.00154 0.06843 D42 -3.07401 0.00000 0.00008 0.00138 0.00146 -3.07254 D43 -3.07106 0.00000 0.00008 0.00130 0.00138 -3.06969 D44 0.07122 0.00000 0.00007 0.00123 0.00131 0.07253 D45 -3.13741 0.00000 0.00000 0.00008 0.00008 -3.13733 D46 0.01141 0.00000 0.00000 0.00023 0.00024 0.01165 D47 0.00350 0.00000 0.00000 0.00014 0.00015 0.00364 D48 -3.13087 0.00000 0.00001 0.00030 0.00031 -3.13056 D49 3.13647 0.00000 0.00001 -0.00006 -0.00006 3.13641 D50 -0.00287 0.00000 0.00000 -0.00001 -0.00001 -0.00288 D51 -0.00447 0.00000 0.00000 -0.00012 -0.00012 -0.00459 D52 3.13938 0.00000 0.00000 -0.00007 -0.00007 3.13930 D53 -0.00054 0.00000 0.00000 -0.00007 -0.00008 -0.00062 D54 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13967 D55 3.13387 0.00000 -0.00001 -0.00023 -0.00024 3.13364 D56 -0.00525 0.00000 0.00000 -0.00016 -0.00016 -0.00541 D57 -0.00157 0.00000 0.00000 -0.00002 -0.00002 -0.00159 D58 -3.14083 0.00000 0.00000 0.00004 0.00005 -3.14079 D59 3.13754 0.00000 0.00000 -0.00009 -0.00009 3.13745 D60 -0.00172 0.00000 0.00000 -0.00002 -0.00002 -0.00175 D61 0.00062 0.00000 0.00000 0.00004 0.00004 0.00066 D62 -3.13966 0.00000 0.00000 0.00005 0.00005 -3.13962 D63 3.13988 0.00000 0.00000 -0.00002 -0.00003 3.13985 D64 -0.00041 0.00000 0.00000 -0.00002 -0.00002 -0.00043 D65 0.00247 0.00000 0.00000 0.00003 0.00003 0.00250 D66 -3.14139 0.00000 0.00000 -0.00002 -0.00002 -3.14141 D67 -3.14043 0.00000 0.00000 0.00003 0.00003 -3.14040 D68 -0.00110 0.00000 0.00000 -0.00003 -0.00002 -0.00113 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005052 0.001800 NO RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-4.150387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877694 1.177274 -0.213268 2 6 0 1.679582 1.406756 1.146566 3 6 0 1.249717 0.378999 2.007777 4 6 0 1.019026 -0.893354 1.446446 5 6 0 1.215610 -1.122555 0.088660 6 6 0 1.647126 -0.089986 -0.750149 7 1 0 1.798702 -0.273017 -1.810384 8 1 0 1.028954 -2.112178 -0.320445 9 1 0 0.675465 -1.708388 2.076777 10 6 0 1.066054 0.679068 3.428146 11 6 0 0.744962 -0.183878 4.419176 12 6 0 0.678841 0.186249 5.817849 13 6 0 0.916988 -0.674989 6.833463 14 6 0 0.967362 -0.376861 8.265112 15 6 0 0.685645 0.894527 8.805024 16 6 0 0.754535 1.120659 10.175738 17 6 0 1.105522 0.086160 11.049032 18 6 0 1.385363 -1.180021 10.533429 19 6 0 1.315186 -1.406396 9.160582 20 1 0 1.534474 -2.395950 8.765729 21 1 0 1.657623 -1.993571 11.200756 22 1 0 1.157386 0.267049 12.119153 23 1 0 0.530932 2.109521 10.567803 24 1 0 0.403625 1.711366 8.147077 25 1 0 1.091707 -1.720709 6.577296 26 1 0 0.551739 1.247965 6.028609 27 1 0 0.649574 -1.247025 4.199055 28 1 0 1.206757 1.726678 3.697211 29 1 0 1.861293 2.397190 1.557954 30 1 0 2.211235 1.989418 -0.853973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393219 0.000000 3 C 2.442261 1.408101 0.000000 4 C 2.789168 2.411797 1.409679 0.000000 5 C 2.412204 2.780620 2.436973 1.390957 0.000000 6 C 1.395475 2.416365 2.825604 2.421763 1.398573 7 H 2.158787 3.402849 3.912143 3.405826 2.160574 8 H 3.398873 3.867600 3.416916 2.146517 1.086996 9 H 3.875140 3.402597 2.166036 1.086109 2.141861 10 C 3.763890 2.472156 1.463292 2.530190 3.797418 11 C 4.959370 3.756807 2.527143 3.068484 4.456006 12 C 6.228463 4.930720 3.857421 4.515576 5.901245 13 C 7.349166 6.103769 4.950641 5.392406 6.766229 14 C 8.667582 7.373076 6.309144 6.838395 8.214138 15 C 9.101127 7.739655 6.840067 7.579996 8.962393 16 C 10.449695 9.080942 8.216499 8.962519 10.343778 17 C 11.341348 10.006615 9.047145 9.652802 11.027368 18 C 11.013207 9.741210 8.668085 9.098882 10.446307 19 C 9.739652 8.501238 7.372553 7.736848 9.076907 20 H 9.669959 8.516646 7.311042 7.489685 8.775803 21 H 11.848318 10.613644 9.502965 9.836913 11.154942 22 H 12.386928 11.043971 10.112418 10.736497 12.110622 23 H 10.904785 9.516983 8.762728 9.615334 10.987608 24 H 8.506086 7.122359 6.338933 7.215382 8.580706 25 H 7.424812 6.294399 5.031327 5.197636 6.517326 26 H 6.381550 5.013141 4.172453 5.079353 6.429859 27 H 5.182094 4.173865 2.793891 2.799720 4.151052 28 H 4.005477 2.613752 2.161543 3.459155 4.597809 29 H 2.150743 1.087759 2.156260 3.398459 3.868377 30 H 1.086890 2.150421 3.421634 3.876037 3.400618 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157786 2.488964 0.000000 9 H 3.399244 4.293248 2.456558 0.000000 10 C 4.288035 5.374518 4.673796 2.771048 0.000000 11 C 5.248298 6.318681 5.124744 2.795674 1.352744 12 C 6.644733 7.723662 6.563840 4.193480 2.470522 13 C 7.641106 8.697993 7.297701 4.873633 3.667679 14 C 9.045403 10.110269 8.759390 6.336691 4.951865 15 C 9.653758 10.737269 9.614173 7.214193 5.394622 16 C 11.028934 12.111967 10.986191 8.579214 6.769197 17 C 11.812918 12.883093 11.580309 9.160060 7.644016 18 C 11.339128 12.383991 10.899658 8.502828 7.351409 19 C 10.003284 11.039947 9.511568 7.119039 6.105083 20 H 9.791940 10.790311 9.104649 6.778842 6.177778 21 H 12.101565 13.125166 11.538950 9.181119 8.240535 22 H 12.883566 13.954747 12.665734 10.246166 8.701247 23 H 11.583598 12.668987 11.688657 9.311006 7.301181 24 H 9.162521 10.248661 9.311791 6.972600 4.875731 25 H 7.527230 8.541009 6.909126 4.519743 3.959385 26 H 6.995823 8.081962 7.199221 4.936832 2.711193 27 H 5.179620 6.195365 4.617174 2.172001 2.116032 28 H 4.824231 5.889209 5.559675 3.835069 1.090724 29 H 3.399890 4.298793 4.955357 4.304781 2.661196 30 H 2.157063 2.490685 4.301805 4.962022 4.622229 11 12 13 14 15 11 C 0.000000 12 C 1.448327 0.000000 13 C 2.469729 1.352744 0.000000 14 C 3.857192 2.527734 1.463229 0.000000 15 C 4.516873 3.070004 2.530604 1.409715 0.000000 16 C 5.902534 4.457583 3.797571 2.436873 1.390948 17 C 6.645142 5.249510 4.287880 2.825541 2.421843 18 C 6.227881 4.960098 3.763534 2.442346 2.789397 19 C 4.929567 3.757036 2.471639 1.408115 2.411844 20 H 4.940558 4.011216 2.660197 2.156143 3.398425 21 H 7.077978 5.889425 4.621737 3.421727 3.876259 22 H 7.724188 6.319967 5.374361 3.912079 3.405836 23 H 6.565904 5.126687 4.674167 3.416863 2.146517 24 H 4.195915 2.797683 2.771969 2.166200 1.086119 25 H 2.671996 2.093730 1.090724 2.161044 3.459352 26 H 2.162818 1.089870 2.116353 2.795487 2.802022 27 H 1.089878 2.162319 2.709029 4.170252 5.079616 28 H 2.093970 2.673709 3.960814 5.034671 5.201326 29 H 4.011819 4.942990 6.177458 7.313032 7.494008 30 H 5.888911 7.079044 8.238374 9.502853 9.839840 16 17 18 19 20 16 C 0.000000 17 C 1.398578 0.000000 18 C 2.412263 1.395482 0.000000 19 C 2.780445 2.416180 1.393155 0.000000 20 H 3.868199 3.399756 2.150694 1.087756 0.000000 21 H 3.400685 2.157109 1.086883 2.150430 2.471120 22 H 2.160510 1.086541 2.158820 3.402714 4.298746 23 H 1.086997 2.157713 3.398871 3.867428 4.955183 24 H 2.141854 3.399308 3.875384 3.402730 4.304834 25 H 4.597373 4.823006 4.003694 2.611915 2.332644 26 H 4.154035 5.182770 5.184925 4.175852 4.662157 27 H 6.429439 6.993386 6.377317 5.008511 4.791407 28 H 6.522505 7.533314 7.430658 6.298915 6.541661 29 H 8.781835 9.797581 9.673784 8.518535 8.662160 30 H 11.159357 12.104814 11.849065 10.612529 10.593777 21 22 23 24 25 21 H 0.000000 22 H 2.490802 0.000000 23 H 4.301794 2.488742 0.000000 24 H 4.962260 4.293204 2.456552 0.000000 25 H 4.665951 5.887926 5.559611 3.836249 0.000000 26 H 6.203357 6.198688 4.620280 2.173611 3.066863 27 H 7.113179 8.079496 7.200099 4.939580 2.464932 28 H 8.387296 8.547636 6.914358 4.521788 4.493618 29 H 10.597353 10.796847 9.112079 6.783191 6.537824 30 H 12.707761 13.129325 11.545337 9.184970 8.381059 26 27 28 29 30 26 H 0.000000 27 H 3.095451 0.000000 28 H 2.468528 3.066791 0.000000 29 H 4.798166 4.660899 2.335470 0.000000 30 H 7.118540 6.200519 4.668114 2.471059 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4485469 0.1452385 0.1387209 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.8153909150 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000071 -0.000056 -0.000019 Rot= 1.000000 0.000003 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.114023340 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001523 -0.000000887 -0.000001140 2 6 0.000002054 0.000001166 -0.000002886 3 6 -0.000001319 -0.000004704 0.000004361 4 6 0.000000369 -0.000000083 -0.000002571 5 6 -0.000001646 -0.000001699 0.000006453 6 6 0.000001242 0.000004323 -0.000002731 7 1 0.000000008 -0.000000980 0.000000552 8 1 -0.000000713 0.000000999 -0.000001312 9 1 -0.000001094 0.000000315 -0.000000555 10 6 -0.005804795 0.001415950 -0.000650486 11 6 0.005800297 -0.002912713 0.001050718 12 6 0.005823838 0.002978576 -0.000516557 13 6 -0.005821872 -0.001482215 0.000113879 14 6 0.000000480 0.000002646 0.000004795 15 6 -0.000000850 0.000001873 -0.000003801 16 6 0.000001214 -0.000001356 -0.000000444 17 6 -0.000000435 -0.000001493 0.000000660 18 6 -0.000000959 0.000001026 0.000003931 19 6 -0.000000999 -0.000000143 -0.000004242 20 1 -0.000001332 -0.000000039 0.000001044 21 1 -0.000001246 -0.000000320 0.000000185 22 1 -0.000000091 -0.000000349 -0.000000006 23 1 0.000001448 0.000000103 0.000000479 24 1 0.000001094 -0.000000388 -0.000003226 25 1 -0.000001482 0.000000764 -0.000000225 26 1 0.000001480 0.000000764 0.000004605 27 1 0.000000493 0.000000046 -0.000000901 28 1 0.000000646 -0.000000324 0.000000159 29 1 0.000001469 -0.000000689 -0.000000200 30 1 0.000001179 -0.000000169 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823838 RMS 0.001327133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006295261 RMS 0.000739765 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.05D-08 DEPred=-4.15D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.98D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00130 0.00184 0.01582 0.01720 0.01873 Eigenvalues --- 0.01980 0.02045 0.02071 0.02072 0.02111 Eigenvalues --- 0.02139 0.02146 0.02164 0.02170 0.02304 Eigenvalues --- 0.02314 0.02353 0.02439 0.02544 0.02562 Eigenvalues --- 0.02614 0.02648 0.02722 0.02759 0.02828 Eigenvalues --- 0.02921 0.12068 0.12198 0.12812 0.12934 Eigenvalues --- 0.13702 0.14136 0.14711 0.14888 0.15534 Eigenvalues --- 0.15764 0.15927 0.15971 0.15986 0.16018 Eigenvalues --- 0.17023 0.18310 0.19862 0.20796 0.21366 Eigenvalues --- 0.21990 0.22057 0.22515 0.22777 0.23604 Eigenvalues --- 0.24454 0.27841 0.32713 0.34010 0.34052 Eigenvalues --- 0.34867 0.34971 0.35029 0.35091 0.35121 Eigenvalues --- 0.35156 0.35181 0.35196 0.35216 0.35222 Eigenvalues --- 0.35255 0.35352 0.35454 0.35963 0.38393 Eigenvalues --- 0.38656 0.41858 0.42254 0.42462 0.43746 Eigenvalues --- 0.44632 0.45599 0.46318 0.47494 0.48190 Eigenvalues --- 0.48697 0.57185 0.576811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.54386040D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93895 0.06298 -0.00192 Iteration 1 RMS(Cart)= 0.00012191 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00000 0.00000 0.00000 0.00000 2.63280 R2 2.63707 0.00000 0.00000 -0.00001 -0.00001 2.63706 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66093 0.00000 0.00000 0.00001 0.00001 2.66094 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.66391 0.00000 0.00000 0.00000 0.00000 2.66391 R7 2.76522 0.00000 0.00000 0.00000 0.00000 2.76522 R8 2.62853 0.00000 0.00000 -0.00001 -0.00001 2.62852 R9 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R10 2.64292 0.00000 0.00000 0.00001 0.00001 2.64293 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55631 0.00000 0.00000 0.00000 0.00000 2.55632 R14 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R15 2.73694 0.00000 0.00000 -0.00001 -0.00001 2.73693 R16 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R17 2.55632 0.00000 0.00000 0.00001 0.00001 2.55632 R18 2.05956 0.00000 0.00000 0.00000 0.00000 2.05955 R19 2.76510 0.00000 0.00000 0.00001 0.00001 2.76511 R20 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R21 2.66398 0.00000 0.00000 0.00000 0.00000 2.66397 R22 2.66095 0.00000 0.00000 -0.00001 0.00000 2.66095 R23 2.62851 0.00000 0.00000 0.00000 0.00000 2.62851 R24 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R25 2.64293 0.00000 0.00000 0.00001 0.00000 2.64293 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63708 0.00000 0.00000 -0.00001 -0.00001 2.63707 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63268 0.00000 0.00000 0.00001 0.00001 2.63269 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09624 0.00000 0.00000 -0.00001 -0.00001 2.09623 A2 2.08969 0.00000 0.00000 0.00001 0.00000 2.08969 A3 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A4 2.11781 0.00000 0.00000 0.00001 0.00001 2.11782 A5 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A6 2.07633 0.00000 0.00000 0.00000 0.00000 2.07632 A7 2.05466 0.00000 0.00000 0.00000 0.00000 2.05465 A8 2.07409 0.00000 0.00000 -0.00001 -0.00001 2.07408 A9 2.15444 0.00000 0.00000 0.00001 0.00001 2.15445 A10 2.11099 0.00000 0.00000 0.00000 0.00000 2.11099 A11 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A12 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 A13 2.10297 0.00000 0.00000 0.00001 0.00001 2.10298 A14 2.08649 0.00000 0.00000 0.00001 0.00001 2.08650 A15 2.09372 0.00000 0.00000 -0.00002 -0.00002 2.09371 A16 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A17 2.10057 0.00000 0.00000 0.00001 0.00001 2.10058 A18 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09891 A19 2.22698 0.00000 0.00000 0.00001 0.00001 2.22699 A20 2.00448 0.00000 0.00000 -0.00001 -0.00001 2.00447 A21 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A22 2.15952 0.00011 0.00000 0.00000 0.00000 2.15952 A23 2.08873 0.00037 0.00000 0.00000 0.00000 2.08873 A24 2.02677 -0.00011 0.00000 0.00000 0.00000 2.02677 A25 2.15832 0.00011 0.00000 -0.00001 0.00000 2.15832 A26 2.02754 -0.00011 0.00000 0.00003 0.00002 2.02757 A27 2.08927 0.00036 0.00000 -0.00002 -0.00002 2.08925 A28 2.22802 -0.00001 0.00000 -0.00004 -0.00004 2.22798 A29 2.05134 0.00001 0.00000 0.00002 0.00002 2.05137 A30 2.00382 0.00001 0.00001 0.00001 0.00002 2.00384 A31 2.15508 -0.00001 0.00000 -0.00002 -0.00002 2.15506 A32 2.07344 0.00001 0.00000 0.00001 0.00002 2.07346 A33 2.05466 0.00000 0.00000 0.00001 0.00001 2.05467 A34 2.11081 0.00000 0.00000 -0.00001 -0.00001 2.11080 A35 2.09227 0.00000 0.00000 -0.00001 -0.00001 2.09226 A36 2.08009 0.00000 0.00000 0.00002 0.00002 2.08010 A37 2.10309 0.00000 0.00000 0.00001 0.00000 2.10309 A38 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A39 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09359 A40 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A41 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A42 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A43 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A44 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A45 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A46 2.11800 0.00000 0.00000 0.00000 0.00000 2.11800 A47 2.07612 0.00000 0.00000 0.00001 0.00001 2.07613 A48 2.08906 0.00000 0.00000 -0.00001 -0.00001 2.08905 D1 0.00273 0.00000 0.00000 -0.00001 -0.00001 0.00272 D2 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D3 -3.14018 0.00000 0.00000 -0.00001 -0.00001 -3.14019 D4 -0.00126 0.00000 0.00000 -0.00001 0.00000 -0.00127 D5 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D6 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D7 -3.13934 0.00000 0.00000 0.00001 0.00000 -3.13934 D8 -0.00051 0.00000 0.00000 0.00001 0.00001 -0.00050 D9 -0.00526 0.00000 0.00000 0.00001 0.00001 -0.00525 D10 3.13595 0.00000 0.00000 0.00000 0.00000 3.13595 D11 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D12 -0.00299 0.00000 0.00000 -0.00001 -0.00001 -0.00299 D13 0.00428 0.00000 0.00000 0.00000 0.00000 0.00427 D14 -3.12904 0.00000 -0.00001 0.00000 -0.00001 -3.12905 D15 -3.13692 0.00000 0.00000 0.00001 0.00001 -3.13691 D16 0.01295 0.00000 -0.00001 0.00001 0.00000 0.01295 D17 -3.06212 0.00000 -0.00002 -0.00010 -0.00012 -3.06224 D18 0.08220 0.00000 -0.00001 -0.00010 -0.00012 0.08208 D19 0.07907 0.00000 -0.00002 -0.00011 -0.00013 0.07894 D20 -3.05980 0.00000 -0.00001 -0.00011 -0.00013 -3.05993 D21 -0.00078 0.00000 0.00000 -0.00001 -0.00001 -0.00078 D22 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D23 3.13260 0.00000 0.00001 -0.00001 0.00000 3.13260 D24 -0.00619 0.00000 0.00001 0.00000 0.00000 -0.00619 D25 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00189 D26 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D27 3.13688 0.00000 0.00000 0.00000 0.00000 3.13689 D28 -0.00195 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D29 3.05982 0.00158 0.00000 -0.00005 -0.00005 3.05977 D30 0.06062 -0.00158 0.00000 -0.00001 -0.00001 0.06061 D31 -0.08456 0.00158 0.00000 -0.00005 -0.00006 -0.08461 D32 -3.08376 -0.00158 0.00000 -0.00001 -0.00001 -3.08377 D33 -2.63894 -0.00630 0.00000 0.00000 0.00000 -2.63894 D34 0.36588 -0.00320 -0.00001 0.00000 -0.00001 0.36587 D35 0.36489 -0.00320 0.00000 -0.00005 -0.00004 0.36485 D36 -2.91348 -0.00010 -0.00001 -0.00004 -0.00005 -2.91353 D37 3.05983 0.00158 -0.00001 -0.00001 -0.00002 3.05981 D38 -0.08532 0.00158 -0.00002 0.00001 -0.00001 -0.08533 D39 0.05960 -0.00158 0.00000 -0.00001 -0.00001 0.05959 D40 -3.08556 -0.00158 -0.00001 0.00001 -0.00001 -3.08556 D41 0.06843 0.00000 -0.00010 0.00009 -0.00001 0.06842 D42 -3.07254 0.00000 -0.00009 0.00008 -0.00001 -3.07255 D43 -3.06969 0.00000 -0.00009 0.00007 -0.00002 -3.06970 D44 0.07253 0.00000 -0.00008 0.00007 -0.00002 0.07251 D45 -3.13733 0.00000 0.00000 0.00000 -0.00001 -3.13734 D46 0.01165 0.00000 -0.00001 0.00000 -0.00001 0.01164 D47 0.00364 0.00000 -0.00001 0.00000 -0.00001 0.00364 D48 -3.13056 0.00000 -0.00002 0.00001 -0.00001 -3.13058 D49 3.13641 0.00000 0.00000 0.00001 0.00001 3.13642 D50 -0.00288 0.00000 0.00000 0.00001 0.00001 -0.00287 D51 -0.00459 0.00000 0.00001 0.00000 0.00001 -0.00458 D52 3.13930 0.00000 0.00000 0.00001 0.00001 3.13932 D53 -0.00062 0.00000 0.00000 -0.00001 0.00000 -0.00062 D54 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 D55 3.13364 0.00000 0.00001 -0.00001 0.00000 3.13364 D56 -0.00541 0.00000 0.00001 -0.00001 0.00000 -0.00541 D57 -0.00159 0.00000 0.00000 0.00001 0.00001 -0.00158 D58 -3.14079 0.00000 0.00000 0.00001 0.00000 -3.14078 D59 3.13745 0.00000 0.00001 0.00001 0.00001 3.13746 D60 -0.00175 0.00000 0.00000 0.00000 0.00001 -0.00174 D61 0.00066 0.00000 0.00000 0.00000 -0.00001 0.00066 D62 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D63 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D64 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D65 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D66 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14142 D67 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D68 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.703468D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4633 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3527 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4483 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0899 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3527 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0899 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4632 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4097 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4081 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1056 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7304 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3418 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6933 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9647 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7232 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8366 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4401 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9507 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8666 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.181 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4912 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.547 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9615 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3866 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3539 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2593 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5964 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8482 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5553 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7316 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.6755 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 116.1253 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.6627 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1695 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.7065 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.6561 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5333 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8103 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.477 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7995 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7235 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9404 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8781 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1802 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.498 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5477 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9541 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3905 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2528 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3566 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0945 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1682 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7372 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3526 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9529 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6944 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1565 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.997 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9188 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0724 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0532 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8948 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8711 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3016 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6765 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8509 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1711 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2449 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.2809 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.732 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.7421 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -175.4465 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 4.7096 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 4.5302 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -175.3137 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0444 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8838 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.4846 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.3548 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1086 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9503 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.7302 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1116 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 175.3151 -DE/DX = 0.0016 ! ! D30 D(3,10,11,27) 3.4734 -DE/DX = -0.0016 ! ! D31 D(28,10,11,12) -4.8447 -DE/DX = 0.0016 ! ! D32 D(28,10,11,27) -176.6864 -DE/DX = -0.0016 ! ! D33 D(10,11,12,13) -151.2001 -DE/DX = -0.0063 ! ! D34 D(10,11,12,26) 20.9632 -DE/DX = -0.0032 ! ! D35 D(27,11,12,13) 20.9067 -DE/DX = -0.0032 ! ! D36 D(27,11,12,26) -166.93 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 175.3155 -DE/DX = 0.0016 ! ! D38 D(11,12,13,25) -4.8887 -DE/DX = 0.0016 ! ! D39 D(26,12,13,14) 3.4149 -DE/DX = -0.0016 ! ! D40 D(26,12,13,25) -176.7893 -DE/DX = -0.0016 ! ! D41 D(12,13,14,15) 3.9205 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -176.0438 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -175.8801 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 4.1557 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.7559 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.6673 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.2087 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.3681 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.7032 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1648 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.2631 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8689 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0355 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8899 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.5442 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.3101 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0912 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9537 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.7625 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0381 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8868 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9004 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0245 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1432 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9898 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9315 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01843529 RMS(Int)= 0.00369096 Iteration 2 RMS(Cart)= 0.00017441 RMS(Int)= 0.00369040 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00369040 Iteration 1 RMS(Cart)= 0.00937543 RMS(Int)= 0.00187013 Iteration 2 RMS(Cart)= 0.00476084 RMS(Int)= 0.00209042 Iteration 3 RMS(Cart)= 0.00241392 RMS(Int)= 0.00234087 Iteration 4 RMS(Cart)= 0.00122298 RMS(Int)= 0.00249262 Iteration 5 RMS(Cart)= 0.00061935 RMS(Int)= 0.00257458 Iteration 6 RMS(Cart)= 0.00031359 RMS(Int)= 0.00261724 Iteration 7 RMS(Cart)= 0.00015876 RMS(Int)= 0.00263913 Iteration 8 RMS(Cart)= 0.00008037 RMS(Int)= 0.00265028 Iteration 9 RMS(Cart)= 0.00004069 RMS(Int)= 0.00265594 Iteration 10 RMS(Cart)= 0.00002060 RMS(Int)= 0.00265881 Iteration 11 RMS(Cart)= 0.00001043 RMS(Int)= 0.00266027 Iteration 12 RMS(Cart)= 0.00000528 RMS(Int)= 0.00266100 Iteration 13 RMS(Cart)= 0.00000267 RMS(Int)= 0.00266137 Iteration 14 RMS(Cart)= 0.00000135 RMS(Int)= 0.00266156 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00266166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923749 1.168214 -0.192044 2 6 0 1.705007 1.398387 1.164522 3 6 0 1.240497 0.376894 2.015204 4 6 0 0.996670 -0.889777 1.446601 5 6 0 1.213859 -1.119648 0.092061 6 6 0 1.679688 -0.093418 -0.736182 7 1 0 1.847278 -0.276948 -1.793927 8 1 0 1.016490 -2.104771 -0.322849 9 1 0 0.626609 -1.699685 2.068537 10 6 0 1.036401 0.677264 3.432732 11 6 0 0.681174 -0.181693 4.415601 12 6 0 0.615056 0.183327 5.815611 13 6 0 0.887733 -0.673619 6.826216 14 6 0 0.958800 -0.374911 8.256885 15 6 0 0.663477 0.890943 8.802515 16 6 0 0.753259 1.118040 10.171872 17 6 0 1.139318 0.090040 11.038080 18 6 0 1.433121 -1.170642 10.516789 19 6 0 1.342023 -1.398008 9.145317 20 1 0 1.572375 -2.383257 8.746008 21 1 0 1.732615 -1.979143 11.178614 22 1 0 1.207409 0.271648 12.107181 23 1 0 0.518573 2.102519 10.568481 24 1 0 0.354349 1.702545 8.150237 25 1 0 1.077114 -1.715867 6.566316 26 1 0 0.487496 1.243928 6.031647 27 1 0 0.585597 -1.243717 4.190193 28 1 0 1.191601 1.721503 3.706916 29 1 0 1.897413 2.384413 1.581614 30 1 0 2.283927 1.975439 -0.824546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.442328 1.408147 0.000000 4 C 2.789257 2.411847 1.409687 0.000000 5 C 2.412254 2.780629 2.436971 1.390967 0.000000 6 C 1.395480 2.416360 2.825634 2.421826 1.398617 7 H 2.158789 3.402853 3.912182 3.405894 2.160628 8 H 3.398920 3.867615 3.416918 2.146521 1.087002 9 H 3.875260 3.402680 2.166075 1.086140 2.141906 10 C 3.763963 2.472211 1.463305 2.530200 3.797429 11 C 4.959499 3.756913 2.527205 3.068531 4.456064 12 C 6.226925 4.929198 3.856389 4.515023 5.900452 13 C 7.329505 6.084071 4.936989 5.385059 6.756785 14 C 8.642729 7.348675 6.293103 6.829824 8.202685 15 C 9.086652 7.725362 6.831163 7.575715 8.956417 16 C 10.429924 9.061830 8.204750 8.956614 10.335472 17 C 11.309000 9.975917 9.028002 9.642452 11.012913 18 C 10.972241 9.702511 8.643432 9.085026 10.427158 19 C 9.701041 8.464317 7.348407 7.723199 9.058441 20 H 9.624197 8.473331 7.282328 7.472835 8.753059 21 H 11.799756 10.568372 9.474237 9.820408 11.131913 22 H 12.352647 11.011763 10.092580 10.725730 12.095406 23 H 10.892031 9.504623 8.755427 9.612030 10.982766 24 H 8.505421 7.121587 6.338867 7.216055 8.581243 25 H 7.396630 6.266753 5.011882 5.186558 6.503088 26 H 6.387713 5.019472 4.177388 5.082775 6.433722 27 H 5.178036 4.169949 2.790314 2.796704 4.147866 28 H 4.005504 2.613763 2.161540 3.459163 4.597805 29 H 2.150743 1.087765 2.156310 3.398512 3.868391 30 H 1.086922 2.150472 3.421736 3.876158 3.400702 6 7 8 9 10 6 C 0.000000 7 H 1.086552 0.000000 8 H 2.157827 2.489020 0.000000 9 H 3.399340 4.293349 2.456589 0.000000 10 C 4.288077 5.374570 4.673810 2.771072 0.000000 11 C 5.248398 6.318790 5.124799 2.795708 1.352784 12 C 6.643494 7.722389 6.563324 4.193617 2.469741 13 C 7.625856 8.682450 7.292044 4.874065 3.655506 14 C 9.026304 10.090481 8.752575 6.337273 4.938173 15 C 9.643048 10.726133 9.610993 7.215204 5.386957 16 C 11.014151 12.096413 10.981574 8.580189 6.759472 17 C 11.788083 12.856761 11.571646 9.160715 7.628679 18 C 11.307102 12.350058 10.887788 8.503135 7.331849 19 C 9.972962 11.008138 9.500086 7.119244 6.085539 20 H 9.755347 10.751853 9.090144 6.778670 6.155076 21 H 12.063213 13.084243 11.524420 9.181222 8.218266 22 H 12.857226 13.926636 12.656597 10.246846 8.685611 23 H 11.574356 12.659243 11.686328 9.312222 7.295095 24 H 9.162447 10.248592 9.312748 6.973978 4.875577 25 H 7.504792 8.518057 6.900399 4.520313 3.943106 26 H 7.000951 8.087130 7.202308 4.938669 2.716020 27 H 5.175847 6.191621 4.614610 2.170487 2.113561 28 H 4.824239 5.889227 5.559680 3.835105 1.090733 29 H 3.399886 4.298794 4.955378 4.304868 2.661266 30 H 2.157100 2.490704 4.301885 4.962174 4.622337 11 12 13 14 15 11 C 0.000000 12 C 1.448323 0.000000 13 C 2.468952 1.352787 0.000000 14 C 3.856148 2.527768 1.463246 0.000000 15 C 4.516180 3.069961 2.530593 1.409722 0.000000 16 C 5.901624 4.457555 3.797570 2.436868 1.390961 17 C 6.643867 5.249547 4.287921 2.825565 2.421905 18 C 6.226391 4.960195 3.763616 2.442403 2.789484 19 C 4.928119 3.757132 2.471709 1.408153 2.411894 20 H 4.938983 4.011364 2.660300 2.156193 3.398481 21 H 7.076348 5.889568 4.621859 3.421819 3.876377 22 H 7.722878 6.320011 5.374412 3.912112 3.405907 23 H 6.565211 5.126635 4.674159 3.416861 2.146520 24 H 4.195793 2.797583 2.771946 2.166232 1.086151 25 H 2.671336 2.093798 1.090731 2.161061 3.459355 26 H 2.163680 1.089871 2.113886 2.791855 2.798799 27 H 1.089880 2.163170 2.713838 4.175175 5.082947 28 H 2.094021 2.673010 3.944487 5.015113 5.189785 29 H 4.011934 4.941250 6.154418 7.283825 7.476260 30 H 5.889072 7.077322 8.215901 9.473779 9.822540 16 17 18 19 20 16 C 0.000000 17 C 1.398621 0.000000 18 C 2.412310 1.395487 0.000000 19 C 2.780459 2.416181 1.393173 0.000000 20 H 3.868219 3.399755 2.150696 1.087762 0.000000 21 H 3.400766 2.157144 1.086915 2.150483 2.471145 22 H 2.160567 1.086551 2.158817 3.402721 4.298744 23 H 1.087004 2.157758 3.398919 3.867448 4.955209 24 H 2.141911 3.399409 3.875502 3.402809 4.304916 25 H 4.597384 4.823054 4.003779 2.611983 2.332756 26 H 4.150656 5.178871 5.180816 4.171928 4.658453 27 H 6.433233 6.998505 6.383530 5.014901 4.798722 28 H 6.507839 7.510684 7.402513 6.271377 6.510490 29 H 8.758158 9.760308 9.627634 8.474949 8.611902 30 H 11.135497 12.065934 11.800321 10.567189 10.540400 21 22 23 24 25 21 H 0.000000 22 H 2.490811 0.000000 23 H 4.301875 2.488811 0.000000 24 H 4.962409 4.293318 2.456593 0.000000 25 H 4.666078 5.887986 5.559619 3.836239 0.000000 26 H 6.199175 6.194813 4.617468 2.171746 3.064948 27 H 7.120009 8.084657 7.203079 4.941243 2.471937 28 H 8.355462 8.524481 6.905013 4.521554 4.472671 29 H 10.543727 10.757669 9.096397 6.781800 6.506338 30 H 12.649842 13.087832 11.529687 9.183925 8.349070 26 27 28 29 30 26 H 0.000000 27 H 3.096603 0.000000 28 H 2.475523 3.064853 0.000000 29 H 4.805348 4.657131 2.335494 0.000000 30 H 7.125283 6.196362 4.668170 2.471084 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4125588 0.1457059 0.1393916 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.1615833341 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003379 -0.001956 -0.000155 Rot= 1.000000 0.000098 0.000000 -0.000008 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.113156785 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013948 -0.000016263 -0.000004362 2 6 0.000004344 -0.000023052 0.000044664 3 6 -0.000038036 -0.000026417 -0.000106410 4 6 0.000013748 0.000017990 0.000003306 5 6 0.000008020 0.000012201 -0.000011227 6 6 -0.000002681 -0.000008859 0.000014283 7 1 -0.000003580 -0.000002098 0.000006261 8 1 -0.000001324 0.000006523 -0.000001643 9 1 -0.000018529 0.000019307 -0.000024728 10 6 -0.006474685 0.001802234 -0.000613924 11 6 0.007374580 -0.003583753 0.000384321 12 6 0.007318663 0.003661261 0.000289667 13 6 -0.006482448 -0.001863690 0.000011959 14 6 -0.000047003 0.000014011 0.000110188 15 6 0.000011333 -0.000012332 -0.000007344 16 6 0.000013606 -0.000019063 0.000014173 17 6 -0.000002581 0.000014652 -0.000015283 18 6 0.000013694 0.000013758 0.000010852 19 6 0.000001400 0.000030453 -0.000043712 20 1 -0.000006664 0.000003277 -0.000000721 21 1 -0.000009099 0.000014766 -0.000014696 22 1 -0.000004689 0.000002665 -0.000007056 23 1 0.000001544 -0.000004752 0.000002280 24 1 -0.000017227 -0.000018167 0.000017164 25 1 -0.000143159 -0.000054255 0.000045529 26 1 -0.000676774 0.000016113 -0.000191463 27 1 -0.000698779 -0.000025639 0.000132899 28 1 -0.000135920 0.000051849 -0.000056969 29 1 -0.000004235 -0.000006177 -0.000002141 30 1 -0.000007465 -0.000016543 0.000014132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007374580 RMS 0.001586615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007310007 RMS 0.000864005 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00130 0.00184 0.01584 0.01721 0.01873 Eigenvalues --- 0.01980 0.02045 0.02071 0.02075 0.02112 Eigenvalues --- 0.02139 0.02146 0.02164 0.02170 0.02304 Eigenvalues --- 0.02314 0.02353 0.02439 0.02544 0.02562 Eigenvalues --- 0.02614 0.02649 0.02724 0.02759 0.02828 Eigenvalues --- 0.02924 0.12048 0.12182 0.12811 0.12933 Eigenvalues --- 0.13700 0.14129 0.14707 0.14884 0.15534 Eigenvalues --- 0.15764 0.15927 0.15971 0.15986 0.16018 Eigenvalues --- 0.17016 0.18304 0.19860 0.20795 0.21366 Eigenvalues --- 0.21990 0.22057 0.22515 0.22777 0.23603 Eigenvalues --- 0.24453 0.27838 0.32712 0.34010 0.34052 Eigenvalues --- 0.34867 0.34971 0.35029 0.35091 0.35121 Eigenvalues --- 0.35156 0.35181 0.35196 0.35216 0.35222 Eigenvalues --- 0.35255 0.35352 0.35454 0.35963 0.38392 Eigenvalues --- 0.38655 0.41858 0.42254 0.42462 0.43746 Eigenvalues --- 0.44632 0.45599 0.46318 0.47494 0.48190 Eigenvalues --- 0.48697 0.57185 0.576801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.70825968D-05 EMin= 1.30378488D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02284242 RMS(Int)= 0.00013615 Iteration 2 RMS(Cart)= 0.00023604 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000868 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 0.00007 0.00007 2.63290 R2 2.63708 -0.00002 0.00000 -0.00015 -0.00015 2.63693 R3 2.05399 -0.00002 0.00000 -0.00004 -0.00004 2.05395 R4 2.66101 -0.00006 0.00000 -0.00007 -0.00007 2.66094 R5 2.05558 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.66392 -0.00002 0.00000 -0.00016 -0.00016 2.66376 R7 2.76525 0.00007 0.00000 0.00062 0.00062 2.76587 R8 2.62855 -0.00001 0.00000 -0.00006 -0.00006 2.62849 R9 2.05251 -0.00002 0.00000 -0.00005 -0.00005 2.05246 R10 2.64300 -0.00004 0.00000 0.00006 0.00006 2.64307 R11 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R12 2.05329 -0.00001 0.00000 -0.00003 -0.00003 2.05326 R13 2.55639 -0.00006 0.00000 -0.00075 -0.00075 2.55564 R14 2.06119 0.00002 0.00000 0.00001 0.00001 2.06119 R15 2.73693 0.00067 0.00000 0.00291 0.00291 2.73985 R16 2.05957 0.00006 0.00000 0.00017 0.00017 2.05975 R17 2.55640 -0.00006 0.00000 -0.00065 -0.00065 2.55574 R18 2.05956 0.00006 0.00000 0.00013 0.00013 2.05969 R19 2.76513 0.00007 0.00000 0.00079 0.00079 2.76592 R20 2.06118 0.00002 0.00000 -0.00005 -0.00005 2.06113 R21 2.66399 -0.00002 0.00000 -0.00018 -0.00018 2.66381 R22 2.66102 -0.00006 0.00000 -0.00033 -0.00033 2.66069 R23 2.62854 -0.00001 0.00000 0.00001 0.00001 2.62854 R24 2.05253 -0.00002 0.00000 -0.00003 -0.00003 2.05250 R25 2.64301 -0.00004 0.00000 -0.00001 -0.00001 2.64300 R26 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R27 2.63709 -0.00001 0.00000 -0.00015 -0.00015 2.63694 R28 2.05328 -0.00001 0.00000 -0.00002 -0.00002 2.05326 R29 2.63272 0.00000 0.00000 0.00021 0.00021 2.63292 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R31 2.05557 0.00000 0.00000 -0.00003 -0.00003 2.05554 A1 2.09621 0.00001 0.00000 -0.00012 -0.00012 2.09609 A2 2.08971 -0.00001 0.00000 0.00010 0.00010 2.08981 A3 2.09727 0.00000 0.00000 0.00002 0.00002 2.09729 A4 2.11784 0.00000 0.00000 0.00005 0.00005 2.11789 A5 2.08901 0.00000 0.00000 -0.00003 -0.00003 2.08899 A6 2.07633 0.00000 0.00000 -0.00003 -0.00003 2.07630 A7 2.05466 0.00000 0.00000 0.00009 0.00009 2.05475 A8 2.07410 -0.00004 0.00000 -0.00018 -0.00018 2.07391 A9 2.15442 0.00004 0.00000 0.00010 0.00010 2.15452 A10 2.11096 0.00001 0.00000 -0.00013 -0.00013 2.11083 A11 2.09208 0.00000 0.00000 -0.00001 -0.00001 2.09206 A12 2.08012 -0.00001 0.00000 0.00013 0.00013 2.08025 A13 2.10299 0.00000 0.00000 0.00009 0.00009 2.10308 A14 2.08647 0.00001 0.00000 0.00022 0.00022 2.08669 A15 2.09372 0.00000 0.00000 -0.00030 -0.00030 2.09341 A16 2.08370 -0.00001 0.00000 0.00002 0.00002 2.08372 A17 2.10055 0.00001 0.00000 0.00011 0.00011 2.10066 A18 2.09893 0.00000 0.00000 -0.00013 -0.00013 2.09880 A19 2.22700 -0.00004 0.00000 -0.00034 -0.00034 2.22666 A20 2.00445 -0.00002 0.00000 -0.00014 -0.00014 2.00431 A21 2.05174 0.00005 0.00000 0.00048 0.00048 2.05222 A22 2.15829 0.00034 0.00000 0.00100 0.00096 2.15925 A23 2.08460 0.00069 0.00000 0.00251 0.00247 2.08706 A24 2.02807 -0.00047 0.00000 -0.00112 -0.00116 2.02691 A25 2.15709 0.00037 0.00000 0.00122 0.00117 2.15827 A26 2.02886 -0.00048 0.00000 -0.00079 -0.00084 2.02802 A27 2.08514 0.00067 0.00000 0.00207 0.00202 2.08717 A28 2.22799 -0.00007 0.00000 -0.00143 -0.00143 2.22656 A29 2.05138 0.00007 0.00000 0.00107 0.00107 2.05245 A30 2.00381 0.00000 0.00000 0.00035 0.00035 2.00416 A31 2.15503 0.00001 0.00000 -0.00056 -0.00056 2.15447 A32 2.07347 -0.00001 0.00000 0.00030 0.00030 2.07377 A33 2.05468 0.00000 0.00000 0.00026 0.00026 2.05494 A34 2.11078 0.00001 0.00000 -0.00021 -0.00021 2.11057 A35 2.09227 0.00000 0.00000 -0.00021 -0.00021 2.09206 A36 2.08012 -0.00001 0.00000 0.00041 0.00041 2.08053 A37 2.10311 0.00000 0.00000 0.00009 0.00009 2.10319 A38 2.08648 0.00001 0.00000 0.00007 0.00007 2.08655 A39 2.09360 0.00000 0.00000 -0.00016 -0.00016 2.09343 A40 2.08377 -0.00001 0.00000 0.00000 0.00000 2.08377 A41 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A42 2.10059 0.00001 0.00000 0.00000 0.00000 2.10059 A43 2.09602 0.00001 0.00000 -0.00007 -0.00007 2.09595 A44 2.09734 0.00000 0.00000 0.00002 0.00002 2.09736 A45 2.08983 -0.00001 0.00000 0.00005 0.00005 2.08988 A46 2.11802 0.00000 0.00000 -0.00007 -0.00007 2.11794 A47 2.07614 0.00000 0.00000 0.00018 0.00018 2.07632 A48 2.08903 0.00001 0.00000 -0.00011 -0.00011 2.08892 D1 0.00272 0.00000 0.00000 0.00039 0.00039 0.00311 D2 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14154 D3 -3.14019 0.00000 0.00000 0.00012 0.00012 -3.14007 D4 -0.00127 0.00000 0.00000 -0.00036 -0.00036 -0.00163 D5 0.00093 0.00000 0.00000 0.00027 0.00027 0.00120 D6 3.13977 0.00000 0.00000 -0.00015 -0.00015 3.13962 D7 -3.13934 0.00000 0.00000 0.00053 0.00053 -3.13881 D8 -0.00050 0.00000 0.00000 0.00012 0.00012 -0.00039 D9 -0.00525 -0.00001 0.00000 -0.00101 -0.00101 -0.00626 D10 3.13595 -0.00002 0.00000 -0.00127 -0.00127 3.13468 D11 3.13899 0.00000 0.00000 -0.00053 -0.00053 3.13846 D12 -0.00299 -0.00001 0.00000 -0.00078 -0.00078 -0.00378 D13 0.00427 0.00000 0.00000 0.00101 0.00101 0.00528 D14 -3.12905 0.00001 0.00000 0.00230 0.00230 -3.12675 D15 -3.13691 0.00001 0.00000 0.00128 0.00128 -3.13563 D16 0.01295 0.00002 0.00000 0.00257 0.00257 0.01553 D17 -3.06224 0.00001 0.00000 0.01377 0.01377 -3.04847 D18 0.08208 0.00007 0.00000 0.01327 0.01327 0.09535 D19 0.07894 0.00000 0.00000 0.01349 0.01349 0.09243 D20 -3.05993 0.00006 0.00000 0.01299 0.01299 -3.04693 D21 -0.00078 0.00000 0.00000 -0.00039 -0.00039 -0.00117 D22 -3.13957 0.00000 0.00000 0.00023 0.00023 -3.13934 D23 3.13260 -0.00001 0.00000 -0.00168 -0.00168 3.13092 D24 -0.00619 -0.00001 0.00000 -0.00106 -0.00106 -0.00725 D25 -0.00189 0.00000 0.00000 -0.00027 -0.00027 -0.00215 D26 -3.14073 0.00000 0.00000 0.00015 0.00015 -3.14058 D27 3.13689 0.00000 0.00000 -0.00088 -0.00088 3.13600 D28 -0.00195 0.00000 0.00000 -0.00047 -0.00047 -0.00242 D29 3.04401 0.00195 0.00000 0.00716 0.00717 3.05118 D30 0.07637 -0.00197 0.00000 -0.00958 -0.00959 0.06678 D31 -0.10038 0.00188 0.00000 0.00767 0.00768 -0.09270 D32 -3.06802 -0.00203 0.00000 -0.00907 -0.00908 -3.07710 D33 -2.57611 -0.00731 0.00000 0.00000 0.00000 -2.57610 D34 0.39772 -0.00341 0.00000 0.01733 0.01733 0.41505 D35 0.39670 -0.00341 0.00000 0.01656 0.01656 0.41325 D36 -2.91266 0.00049 0.00000 0.03390 0.03389 -2.87878 D37 3.04405 0.00195 0.00000 0.00786 0.00787 3.05192 D38 -0.10110 0.00188 0.00000 0.00853 0.00854 -0.09256 D39 0.07534 -0.00197 0.00000 -0.00974 -0.00975 0.06559 D40 -3.06981 -0.00203 0.00000 -0.00907 -0.00908 -3.07888 D41 0.06842 0.00000 0.00000 0.01499 0.01499 0.08340 D42 -3.07255 0.00001 0.00000 0.01531 0.01531 -3.05724 D43 -3.06970 0.00006 0.00000 0.01433 0.01433 -3.05537 D44 0.07251 0.00007 0.00000 0.01465 0.01465 0.08717 D45 -3.13734 0.00001 0.00000 0.00121 0.00121 -3.13612 D46 0.01164 0.00002 0.00000 0.00246 0.00246 0.01409 D47 0.00364 0.00000 0.00000 0.00090 0.00090 0.00453 D48 -3.13058 0.00001 0.00000 0.00214 0.00214 -3.12844 D49 3.13642 -0.00002 0.00000 -0.00125 -0.00125 3.13517 D50 -0.00287 -0.00001 0.00000 -0.00049 -0.00049 -0.00336 D51 -0.00458 -0.00001 0.00000 -0.00095 -0.00095 -0.00553 D52 3.13931 0.00000 0.00000 -0.00019 -0.00019 3.13913 D53 -0.00062 0.00000 0.00000 -0.00033 -0.00033 -0.00096 D54 -3.13968 0.00000 0.00000 0.00021 0.00021 -3.13946 D55 3.13364 -0.00001 0.00000 -0.00157 -0.00157 3.13207 D56 -0.00541 -0.00001 0.00000 -0.00102 -0.00102 -0.00644 D57 -0.00158 0.00000 0.00000 -0.00021 -0.00021 -0.00179 D58 -3.14078 0.00000 0.00000 0.00023 0.00023 -3.14056 D59 3.13746 0.00000 0.00000 -0.00076 -0.00076 3.13670 D60 -0.00174 0.00000 0.00000 -0.00032 -0.00032 -0.00206 D61 0.00066 0.00000 0.00000 0.00016 0.00016 0.00082 D62 -3.13963 0.00000 0.00000 0.00024 0.00024 -3.13939 D63 3.13986 0.00000 0.00000 -0.00027 -0.00027 3.13958 D64 -0.00043 0.00000 0.00000 -0.00020 -0.00020 -0.00063 D65 0.00250 0.00001 0.00000 0.00043 0.00043 0.00293 D66 -3.14142 0.00000 0.00000 -0.00033 -0.00033 3.14144 D67 -3.14040 0.00000 0.00000 0.00036 0.00036 -3.14004 D68 -0.00113 0.00000 0.00000 -0.00041 -0.00041 -0.00153 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.091998 0.001800 NO RMS Displacement 0.022862 0.001200 NO Predicted change in Energy=-2.377428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939876 1.162009 -0.192255 2 6 0 1.727415 1.391811 1.165409 3 6 0 1.244733 0.376603 2.013428 4 6 0 0.974840 -0.882938 1.440982 5 6 0 1.185743 -1.112423 0.085415 6 6 0 1.670630 -0.092793 -0.740093 7 1 0 1.833027 -0.276166 -1.798659 8 1 0 0.968033 -2.091797 -0.332874 9 1 0 0.588234 -1.686945 2.060464 10 6 0 1.049928 0.676027 3.432802 11 6 0 0.694332 -0.182311 4.415532 12 6 0 0.629024 0.181783 5.817416 13 6 0 0.900718 -0.675097 6.827879 14 6 0 0.962797 -0.376055 8.259323 15 6 0 0.641411 0.883550 8.804440 16 6 0 0.724955 1.112206 10.173935 17 6 0 1.130135 0.092004 11.040622 18 6 0 1.449210 -1.162608 10.519751 19 6 0 1.364306 -1.391617 9.148044 20 1 0 1.614716 -2.372070 8.749054 21 1 0 1.763547 -1.965113 11.181940 22 1 0 1.193038 0.274818 12.109823 23 1 0 0.469890 2.091627 10.570471 24 1 0 0.315774 1.688249 8.151671 25 1 0 1.097170 -1.716140 6.568514 26 1 0 0.485891 1.240475 6.033424 27 1 0 0.581317 -1.242496 4.189091 28 1 0 1.213848 1.718722 3.707798 29 1 0 1.939560 2.372473 1.585519 30 1 0 2.314580 1.964214 -0.822667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.442361 1.408107 0.000000 4 C 2.789367 2.411803 1.409603 0.000000 5 C 2.412231 2.780465 2.436783 1.390937 0.000000 6 C 1.395403 2.416239 2.825527 2.421888 1.398651 7 H 2.158772 3.402793 3.912059 3.405868 2.160564 8 H 3.398751 3.867433 3.416825 2.146614 1.086985 9 H 3.875335 3.402587 2.165972 1.086116 2.141941 10 C 3.764204 2.472329 1.463635 2.530485 3.797631 11 C 4.958859 3.756118 2.526941 3.068796 4.456064 12 C 6.228590 4.930700 3.858417 4.517344 5.902605 13 C 7.330559 6.084333 4.939975 5.391414 6.762641 14 C 8.645779 7.350755 6.297395 6.837166 8.210037 15 C 9.094178 7.732563 6.836580 7.579720 8.961116 16 C 10.437261 9.068443 8.210064 8.961446 10.341157 17 C 11.312742 9.978280 9.032406 9.650270 11.021356 18 C 10.972314 9.700834 8.646879 9.095454 10.437783 19 C 9.700179 8.461784 7.351438 7.733643 9.068686 20 H 9.619899 8.467065 7.284281 7.485645 8.765237 21 H 11.797555 10.564144 9.477047 9.832569 11.144228 22 H 12.356618 11.014238 10.097040 10.733694 12.104168 23 H 10.902354 9.514532 8.761545 9.615122 10.987028 24 H 8.516792 7.133615 6.345188 7.216558 8.582837 25 H 7.396073 6.264991 5.014993 5.196226 6.511750 26 H 6.393693 5.026118 4.181206 5.083156 6.434651 27 H 5.179143 4.170824 2.791973 2.799329 4.149989 28 H 4.005928 2.614262 2.161742 3.458933 4.597590 29 H 2.150744 1.087747 2.156244 3.398422 3.868210 30 H 1.086901 2.150547 3.421771 3.876246 3.400673 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 2.157658 2.488626 0.000000 9 H 3.399415 4.293325 2.456871 0.000000 10 C 4.288288 5.374766 4.674171 2.771301 0.000000 11 C 5.248014 6.318355 5.125272 2.796699 1.352387 12 C 6.645394 7.724244 6.565833 4.196248 2.471400 13 C 7.629289 8.685937 7.299859 4.883618 3.657095 14 C 9.031653 10.096052 8.761828 6.347013 4.940624 15 C 9.649386 10.732688 9.615085 7.217443 5.391144 16 C 11.020995 12.103653 10.987163 8.583842 6.763041 17 C 11.794555 12.863777 11.582386 9.170690 7.630625 18 C 11.312720 12.356226 10.902953 8.519140 7.332452 19 C 9.977777 11.013366 9.514992 7.136056 6.085883 20 H 9.759209 10.756149 9.109235 6.801493 6.154057 21 H 12.068517 13.090200 11.542956 9.201091 8.217908 22 H 12.864042 13.934097 12.667762 10.256896 8.687470 23 H 11.581983 12.667280 11.688974 9.311919 7.299773 24 H 9.169036 10.255245 9.311374 6.969144 4.881731 25 H 7.508652 8.522006 6.912810 4.536781 3.944284 26 H 7.004409 8.090519 7.201822 4.936058 2.720289 27 H 5.177381 6.193038 4.617253 2.174543 2.114780 28 H 4.824311 5.889315 5.559452 3.834537 1.090737 29 H 3.399754 4.298755 4.955179 4.304709 2.661171 30 H 2.157027 2.490734 4.301664 4.962225 4.622531 11 12 13 14 15 11 C 0.000000 12 C 1.449865 0.000000 13 C 2.470799 1.352441 0.000000 14 C 3.858022 2.526954 1.463663 0.000000 15 C 4.516787 3.068377 2.530496 1.409626 0.000000 16 C 5.902196 4.455799 3.797556 2.436643 1.390964 17 C 6.645072 5.247957 4.288156 2.825369 2.421964 18 C 6.228347 4.959037 3.764098 2.442294 2.789551 19 C 4.930309 3.756236 2.472141 1.407977 2.411851 20 H 4.941818 4.011017 2.660907 2.156133 3.398448 21 H 7.078550 5.888499 4.622387 3.421695 3.876413 22 H 7.723975 6.318319 5.374637 3.911905 3.405937 23 H 6.565397 5.124876 4.674117 3.416697 2.146564 24 H 4.195359 2.795766 2.771279 2.166006 1.086135 25 H 2.673993 2.094140 1.090704 2.161647 3.459114 26 H 2.164565 1.089942 2.114865 2.791994 2.798233 27 H 1.089972 2.163860 2.717933 4.178879 5.081843 28 H 2.093971 2.674825 3.945038 5.016721 5.196244 29 H 4.010797 4.942224 6.152172 7.283415 7.484310 30 H 5.888252 7.078762 8.215584 9.475585 9.830998 16 17 18 19 20 16 C 0.000000 17 C 1.398617 0.000000 18 C 2.412243 1.395409 0.000000 19 C 2.780351 2.416158 1.393282 0.000000 20 H 3.868093 3.399671 2.150711 1.087744 0.000000 21 H 3.400683 2.157061 1.086884 2.150587 2.471173 22 H 2.160552 1.086540 2.158738 3.402716 4.298674 23 H 1.086998 2.157651 3.398777 3.867334 4.955076 24 H 2.142150 3.399591 3.875548 3.402610 4.304685 25 H 4.597516 4.823922 4.005322 2.613552 2.335135 26 H 4.149390 5.177457 5.179761 4.171375 4.658259 27 H 6.433010 7.001826 6.390374 5.022601 4.810106 28 H 6.512895 7.511560 7.400011 6.268422 6.504579 29 H 8.764955 9.759851 9.620694 8.467058 8.598398 30 H 11.143522 12.068377 11.797302 10.563129 10.531430 21 22 23 24 25 21 H 0.000000 22 H 2.490731 0.000000 23 H 4.301695 2.488643 0.000000 24 H 4.962422 4.293524 2.457043 0.000000 25 H 4.667949 5.888906 5.559518 3.834949 0.000000 26 H 6.198017 6.193155 4.616223 2.171730 3.066195 27 H 7.128800 8.087920 7.200750 4.935770 2.480342 28 H 8.350785 8.525216 6.912945 4.533814 4.471643 29 H 10.532660 10.757250 9.108687 6.798470 6.500509 30 H 12.643332 13.090501 11.542215 9.198376 8.346056 26 27 28 29 30 26 H 0.000000 27 H 3.094481 0.000000 28 H 2.483380 3.066032 0.000000 29 H 4.814399 4.657404 2.336261 0.000000 30 H 7.132594 6.197169 4.668725 2.471169 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4196599 0.1454892 0.1393129 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0327374010 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001746 -0.000472 0.000071 Rot= 1.000000 0.000009 0.000000 -0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.113180403 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006938 0.000012579 0.000030197 2 6 -0.000013586 -0.000015391 0.000034109 3 6 0.000012600 0.000049441 -0.000036931 4 6 -0.000007431 0.000019844 0.000037967 5 6 0.000014586 0.000029679 -0.000102116 6 6 -0.000018593 -0.000077641 0.000036682 7 1 -0.000000403 0.000003921 -0.000006861 8 1 -0.000009535 -0.000014239 0.000018190 9 1 0.000007394 -0.000007715 0.000006381 10 6 -0.006323984 0.001772357 -0.000761235 11 6 0.006364241 -0.003607015 0.001128076 12 6 0.006323864 0.003547636 -0.000531550 13 6 -0.006344492 -0.001702952 0.000194965 14 6 -0.000013568 -0.000021598 -0.000068183 15 6 0.000014722 -0.000029463 0.000040099 16 6 -0.000003474 0.000023439 0.000032288 17 6 -0.000000734 0.000043453 -0.000019109 18 6 -0.000003075 -0.000023886 -0.000071375 19 6 0.000005827 -0.000015991 0.000063521 20 1 -0.000006038 -0.000004857 -0.000016436 21 1 -0.000004954 -0.000004975 -0.000007600 22 1 -0.000001706 0.000009537 0.000000232 23 1 -0.000005595 0.000005237 -0.000004132 24 1 0.000003863 0.000006069 0.000034503 25 1 0.000006555 -0.000005692 -0.000015376 26 1 0.000007410 0.000004176 -0.000068141 27 1 -0.000017449 0.000006412 0.000020138 28 1 0.000011679 -0.000001960 0.000009841 29 1 0.000004412 0.000003905 0.000006837 30 1 0.000004401 -0.000004310 0.000015020 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364241 RMS 0.001470484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006921410 RMS 0.000813327 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-05 DEPred=-2.38D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 9.9379D-01 1.8951D-01 Trust test= 9.93D-01 RLast= 6.32D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00184 0.01570 0.01724 0.01870 Eigenvalues --- 0.01982 0.02044 0.02071 0.02074 0.02110 Eigenvalues --- 0.02139 0.02145 0.02164 0.02170 0.02301 Eigenvalues --- 0.02316 0.02352 0.02440 0.02542 0.02564 Eigenvalues --- 0.02611 0.02651 0.02723 0.02766 0.02828 Eigenvalues --- 0.02925 0.12027 0.12212 0.12805 0.12962 Eigenvalues --- 0.13694 0.14175 0.14694 0.14889 0.15534 Eigenvalues --- 0.15764 0.15922 0.15971 0.15986 0.16018 Eigenvalues --- 0.17023 0.18317 0.19854 0.20791 0.21372 Eigenvalues --- 0.21990 0.22056 0.22516 0.22766 0.23602 Eigenvalues --- 0.24454 0.27891 0.32664 0.33990 0.34054 Eigenvalues --- 0.34867 0.34971 0.35029 0.35091 0.35122 Eigenvalues --- 0.35156 0.35182 0.35194 0.35217 0.35222 Eigenvalues --- 0.35255 0.35353 0.35455 0.35943 0.38325 Eigenvalues --- 0.38683 0.41858 0.42255 0.42472 0.43758 Eigenvalues --- 0.44629 0.45600 0.46328 0.47491 0.48208 Eigenvalues --- 0.48698 0.57186 0.577061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.39504611D-07 EMin= 1.31310954D-03 Quartic linear search produced a step of 0.00226. Iteration 1 RMS(Cart)= 0.00175659 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00002 0.00000 -0.00005 -0.00005 2.63285 R2 2.63693 0.00005 0.00000 0.00011 0.00011 2.63704 R3 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05392 R4 2.66094 -0.00007 0.00000 -0.00013 -0.00013 2.66081 R5 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 R6 2.66376 0.00000 0.00000 -0.00003 -0.00003 2.66373 R7 2.76587 -0.00004 0.00000 -0.00010 -0.00010 2.76577 R8 2.62849 0.00003 0.00000 0.00009 0.00009 2.62858 R9 2.05246 0.00001 0.00000 0.00001 0.00001 2.05247 R10 2.64307 -0.00006 0.00000 -0.00015 -0.00015 2.64292 R11 2.05410 0.00001 0.00000 0.00002 0.00002 2.05412 R12 2.05326 0.00001 0.00000 0.00001 0.00001 2.05327 R13 2.55564 -0.00002 0.00000 -0.00004 -0.00004 2.55560 R14 2.06119 0.00000 0.00000 0.00000 0.00000 2.06120 R15 2.73985 0.00004 0.00001 0.00017 0.00018 2.74003 R16 2.05975 -0.00001 0.00000 -0.00003 -0.00003 2.05972 R17 2.55574 -0.00006 0.00000 -0.00014 -0.00015 2.55560 R18 2.05969 -0.00001 0.00000 0.00001 0.00002 2.05971 R19 2.76592 -0.00002 0.00000 -0.00017 -0.00016 2.76576 R20 2.06113 0.00001 0.00000 0.00005 0.00005 2.06118 R21 2.66381 0.00004 0.00000 0.00001 0.00001 2.66381 R22 2.66069 0.00000 0.00000 0.00007 0.00007 2.66076 R23 2.62854 -0.00001 0.00000 0.00003 0.00003 2.62857 R24 2.05250 -0.00002 0.00000 -0.00002 -0.00002 2.05248 R25 2.64300 -0.00004 0.00000 -0.00010 -0.00010 2.64290 R26 2.05413 0.00000 0.00000 0.00001 0.00001 2.05414 R27 2.63694 0.00005 0.00000 0.00013 0.00013 2.63707 R28 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 R29 2.63292 -0.00005 0.00000 -0.00014 -0.00014 2.63278 R30 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 A1 2.09609 0.00002 0.00000 0.00011 0.00011 2.09619 A2 2.08981 -0.00002 0.00000 -0.00012 -0.00012 2.08969 A3 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A4 2.11789 -0.00003 0.00000 -0.00011 -0.00011 2.11778 A5 2.08899 0.00002 0.00000 0.00006 0.00006 2.08904 A6 2.07630 0.00001 0.00000 0.00005 0.00005 2.07635 A7 2.05475 0.00003 0.00000 0.00004 0.00005 2.05479 A8 2.07391 0.00001 0.00000 0.00001 0.00001 2.07392 A9 2.15452 -0.00003 0.00000 -0.00006 -0.00006 2.15447 A10 2.11083 0.00001 0.00000 0.00007 0.00007 2.11091 A11 2.09206 -0.00001 0.00000 0.00003 0.00003 2.09209 A12 2.08025 -0.00001 0.00000 -0.00010 -0.00010 2.08015 A13 2.10308 -0.00003 0.00000 -0.00010 -0.00010 2.10298 A14 2.08669 -0.00001 0.00000 -0.00017 -0.00017 2.08653 A15 2.09341 0.00004 0.00000 0.00027 0.00027 2.09368 A16 2.08372 0.00000 0.00000 -0.00001 -0.00001 2.08371 A17 2.10066 0.00000 0.00000 -0.00007 -0.00007 2.10059 A18 2.09880 0.00001 0.00000 0.00009 0.00009 2.09888 A19 2.22666 -0.00004 0.00000 -0.00006 -0.00006 2.22660 A20 2.00431 0.00003 0.00000 0.00013 0.00013 2.00444 A21 2.05222 0.00001 0.00000 -0.00007 -0.00007 2.05215 A22 2.15925 0.00012 0.00000 -0.00011 -0.00011 2.15915 A23 2.08706 0.00048 0.00001 0.00026 0.00026 2.08733 A24 2.02691 -0.00015 0.00000 -0.00004 -0.00004 2.02687 A25 2.15827 0.00014 0.00000 0.00008 0.00008 2.15835 A26 2.02802 -0.00021 0.00000 -0.00053 -0.00053 2.02749 A27 2.08717 0.00050 0.00000 0.00039 0.00039 2.08756 A28 2.22656 0.00012 0.00000 0.00047 0.00047 2.22703 A29 2.05245 -0.00007 0.00000 -0.00039 -0.00039 2.05207 A30 2.00416 -0.00005 0.00000 -0.00008 -0.00008 2.00408 A31 2.15447 0.00009 0.00000 0.00025 0.00025 2.15472 A32 2.07377 -0.00006 0.00000 -0.00017 -0.00017 2.07360 A33 2.05494 -0.00002 0.00000 -0.00008 -0.00008 2.05486 A34 2.11057 0.00003 0.00000 0.00015 0.00015 2.11072 A35 2.09206 0.00001 0.00000 0.00006 0.00006 2.09212 A36 2.08053 -0.00005 0.00000 -0.00020 -0.00020 2.08032 A37 2.10319 -0.00003 0.00000 -0.00013 -0.00012 2.10307 A38 2.08655 0.00001 0.00000 0.00000 0.00000 2.08655 A39 2.09343 0.00002 0.00000 0.00013 0.00013 2.09356 A40 2.08377 0.00000 0.00000 0.00002 0.00002 2.08379 A41 2.09882 -0.00001 0.00000 -0.00006 -0.00006 2.09876 A42 2.10059 0.00001 0.00000 0.00005 0.00005 2.10064 A43 2.09595 0.00002 0.00000 0.00008 0.00008 2.09602 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.08988 -0.00002 0.00000 -0.00008 -0.00008 2.08980 A46 2.11794 0.00000 0.00000 -0.00004 -0.00004 2.11790 A47 2.07632 -0.00001 0.00000 -0.00010 -0.00010 2.07622 A48 2.08892 0.00002 0.00000 0.00014 0.00014 2.08906 D1 0.00311 0.00000 0.00000 0.00002 0.00002 0.00313 D2 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D3 -3.14007 0.00000 0.00000 0.00010 0.00010 -3.13996 D4 -0.00163 0.00000 0.00000 0.00014 0.00013 -0.00150 D5 0.00120 0.00000 0.00000 -0.00010 -0.00010 0.00110 D6 3.13962 0.00000 0.00000 -0.00007 -0.00007 3.13954 D7 -3.13881 0.00000 0.00000 -0.00018 -0.00018 -3.13899 D8 -0.00039 0.00000 0.00000 -0.00016 -0.00016 -0.00054 D9 -0.00626 0.00000 0.00000 0.00021 0.00020 -0.00606 D10 3.13468 0.00000 0.00000 0.00021 0.00021 3.13489 D11 3.13846 0.00000 0.00000 0.00017 0.00017 3.13864 D12 -0.00378 0.00000 0.00000 0.00018 0.00018 -0.00360 D13 0.00528 0.00000 0.00000 -0.00036 -0.00036 0.00492 D14 -3.12675 -0.00001 0.00001 -0.00072 -0.00071 -3.12746 D15 -3.13563 0.00000 0.00000 -0.00036 -0.00036 -3.13599 D16 0.01553 -0.00001 0.00001 -0.00072 -0.00072 0.01481 D17 -3.04847 0.00000 0.00003 -0.00254 -0.00251 -3.05098 D18 0.09535 0.00000 0.00003 -0.00224 -0.00221 0.09314 D19 0.09243 0.00000 0.00003 -0.00254 -0.00251 0.08993 D20 -3.04693 0.00000 0.00003 -0.00223 -0.00220 -3.04914 D21 -0.00117 0.00000 0.00000 0.00029 0.00029 -0.00088 D22 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D23 3.13092 0.00001 0.00000 0.00065 0.00065 3.13157 D24 -0.00725 0.00000 0.00000 0.00036 0.00035 -0.00689 D25 -0.00215 0.00000 0.00000 -0.00005 -0.00005 -0.00221 D26 -3.14058 0.00000 0.00000 -0.00008 -0.00008 -3.14066 D27 3.13600 0.00000 0.00000 0.00024 0.00024 3.13624 D28 -0.00242 0.00000 0.00000 0.00021 0.00021 -0.00221 D29 3.05118 0.00176 0.00002 0.00074 0.00076 3.05194 D30 0.06678 -0.00173 -0.00002 -0.00013 -0.00015 0.06662 D31 -0.09270 0.00175 0.00002 0.00043 0.00045 -0.09225 D32 -3.07710 -0.00173 -0.00002 -0.00044 -0.00046 -3.07756 D33 -2.57610 -0.00692 0.00000 0.00000 0.00000 -2.57611 D34 0.41505 -0.00351 0.00004 -0.00044 -0.00040 0.41465 D35 0.41325 -0.00349 0.00004 0.00087 0.00091 0.41417 D36 -2.87878 -0.00008 0.00008 0.00044 0.00052 -2.87826 D37 3.05192 0.00173 0.00002 -0.00017 -0.00015 3.05177 D38 -0.09256 0.00173 0.00002 -0.00022 -0.00020 -0.09276 D39 0.06559 -0.00173 -0.00002 0.00036 0.00033 0.06593 D40 -3.07888 -0.00172 -0.00002 0.00030 0.00028 -3.07860 D41 0.08340 0.00000 0.00003 -0.00073 -0.00070 0.08270 D42 -3.05724 0.00000 0.00003 -0.00065 -0.00062 -3.05786 D43 -3.05537 0.00000 0.00003 -0.00068 -0.00065 -3.05602 D44 0.08717 0.00000 0.00003 -0.00060 -0.00057 0.08660 D45 -3.13612 0.00000 0.00000 0.00019 0.00019 -3.13593 D46 0.01409 0.00000 0.00001 0.00009 0.00010 0.01419 D47 0.00453 0.00000 0.00000 0.00011 0.00012 0.00465 D48 -3.12844 0.00000 0.00000 0.00001 0.00002 -3.12842 D49 3.13517 -0.00001 0.00000 -0.00021 -0.00022 3.13495 D50 -0.00336 0.00000 0.00000 -0.00022 -0.00022 -0.00358 D51 -0.00553 0.00000 0.00000 -0.00014 -0.00014 -0.00567 D52 3.13913 0.00000 0.00000 -0.00015 -0.00015 3.13898 D53 -0.00096 0.00000 0.00000 0.00004 0.00004 -0.00092 D54 -3.13946 0.00000 0.00000 0.00007 0.00007 -3.13939 D55 3.13207 0.00000 0.00000 0.00014 0.00014 3.13221 D56 -0.00644 0.00000 0.00000 0.00017 0.00017 -0.00627 D57 -0.00179 -0.00001 0.00000 -0.00017 -0.00017 -0.00196 D58 -3.14056 0.00000 0.00000 -0.00002 -0.00002 -3.14058 D59 3.13670 -0.00001 0.00000 -0.00020 -0.00020 3.13650 D60 -0.00206 0.00000 0.00000 -0.00005 -0.00005 -0.00212 D61 0.00082 0.00000 0.00000 0.00015 0.00015 0.00097 D62 -3.13939 0.00000 0.00000 0.00017 0.00017 -3.13922 D63 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D64 -0.00063 0.00000 0.00000 0.00002 0.00002 -0.00061 D65 0.00293 0.00000 0.00000 0.00001 0.00001 0.00294 D66 3.14144 0.00000 0.00000 0.00002 0.00002 3.14145 D67 -3.14004 0.00000 0.00000 -0.00001 -0.00001 -3.14005 D68 -0.00153 0.00000 0.00000 0.00000 -0.00001 -0.00154 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.001757 0.001200 NO Predicted change in Energy=-2.222668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937678 1.162391 -0.192942 2 6 0 1.726025 1.392285 1.164804 3 6 0 1.245528 0.376589 2.013368 4 6 0 0.977231 -0.883536 1.441494 5 6 0 1.187159 -1.113085 0.085737 6 6 0 1.669780 -0.092953 -0.740348 7 1 0 1.831552 -0.276204 -1.799038 8 1 0 0.970639 -2.093023 -0.331875 9 1 0 0.592930 -1.688179 2.061595 10 6 0 1.051183 0.676056 3.432741 11 6 0 0.694998 -0.182103 4.415386 12 6 0 0.629337 0.182267 5.817281 13 6 0 0.900407 -0.674399 6.827989 14 6 0 0.962395 -0.375664 8.259412 15 6 0 0.642347 0.884105 8.804947 16 6 0 0.726004 1.112397 10.174514 17 6 0 1.130054 0.091532 11.040858 18 6 0 1.447668 -1.163373 10.519616 19 6 0 1.362614 -1.391965 9.147925 20 1 0 1.611842 -2.372595 8.748602 21 1 0 1.760973 -1.966454 11.181590 22 1 0 1.193092 0.274005 12.110114 23 1 0 0.471886 2.091996 10.571230 24 1 0 0.317705 1.689438 8.152481 25 1 0 1.096397 -1.715538 6.568549 26 1 0 0.486826 1.241210 6.032505 27 1 0 0.580853 -1.242176 4.189061 28 1 0 1.215710 1.718619 3.707879 29 1 0 1.937071 2.373369 1.584502 30 1 0 2.310793 1.964986 -0.823777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.442204 1.408040 0.000000 4 C 2.789205 2.411765 1.409588 0.000000 5 C 2.412205 2.780583 2.436862 1.390986 0.000000 6 C 1.395461 2.416340 2.825493 2.421794 1.398574 7 H 2.158787 3.402845 3.912033 3.405844 2.160553 8 H 3.398851 3.867561 3.416827 2.146565 1.086995 9 H 3.875182 3.402557 2.165981 1.086122 2.141929 10 C 3.764037 2.472233 1.463581 2.530387 3.797625 11 C 4.958690 3.756062 2.526838 3.068500 4.455874 12 C 6.228578 4.930761 3.858394 4.517131 5.902517 13 C 7.330976 6.084776 4.940067 5.391101 6.762592 14 C 8.646334 7.351343 6.297548 6.836824 8.209950 15 C 9.094907 7.733329 6.837173 7.580048 8.961596 16 C 10.438141 9.069358 8.210701 8.961724 10.341608 17 C 11.313587 9.979157 9.032728 9.649969 11.021300 18 C 10.973067 9.701617 8.646884 9.094609 10.437252 19 C 9.700888 8.462525 7.351421 7.732793 9.068176 20 H 9.620473 8.467664 7.283925 7.484239 8.764243 21 H 11.798342 10.564958 9.476910 9.831400 11.143405 22 H 12.357541 11.015188 10.097403 10.733403 12.104119 23 H 10.903216 9.515425 8.762314 9.615677 10.987708 24 H 8.517522 7.134374 6.346112 7.217514 8.583848 25 H 7.396485 6.265417 5.014868 5.195490 6.511378 26 H 6.392760 5.025232 4.180510 5.082561 6.434068 27 H 5.179273 4.171083 2.792102 2.799082 4.149885 28 H 4.005875 2.614220 2.161783 3.458986 4.597747 29 H 2.150762 1.087756 2.156221 3.398408 3.868336 30 H 1.086888 2.150441 3.421577 3.876071 3.400631 6 7 8 9 10 6 C 0.000000 7 H 1.086543 0.000000 8 H 2.157760 2.488889 0.000000 9 H 3.399300 4.293291 2.456677 0.000000 10 C 4.288206 5.374690 4.674037 2.771217 0.000000 11 C 5.247832 6.318202 5.124849 2.796250 1.352367 12 C 6.645357 7.724237 6.565482 4.195839 2.471399 13 C 7.629532 8.686265 7.299389 4.882705 3.657071 14 C 9.031944 10.096423 8.761256 6.346033 4.940724 15 C 9.650022 10.733360 9.615226 7.217470 5.391755 16 C 11.021697 12.104396 10.987209 8.583728 6.763700 17 C 11.795006 12.864302 11.581742 9.169680 7.630945 18 C 11.312910 12.356524 10.901682 8.517283 7.332427 19 C 9.977962 11.013665 9.513765 7.134159 6.085805 20 H 9.759114 10.756200 9.107379 6.798725 6.153615 21 H 12.068593 13.090403 11.541253 9.198699 8.217744 22 H 12.864536 13.934665 12.667099 10.255881 8.687841 23 H 11.582779 12.668094 11.689347 9.312264 7.300582 24 H 9.169920 10.256131 9.312230 6.970146 4.882712 25 H 7.508763 8.522244 6.911885 4.535070 3.943990 26 H 7.003636 8.089741 7.201147 4.935656 2.719682 27 H 5.177408 6.193116 4.616789 2.173747 2.114910 28 H 4.824386 5.889374 5.559523 3.834629 1.090738 29 H 3.399870 4.298804 4.955315 4.304707 2.661138 30 H 2.157075 2.490731 4.301792 4.962061 4.622327 11 12 13 14 15 11 C 0.000000 12 C 1.449961 0.000000 13 C 2.470871 1.352363 0.000000 14 C 3.858174 2.527097 1.463577 0.000000 15 C 4.517501 3.069021 2.530590 1.409629 0.000000 16 C 5.902901 4.456452 3.797668 2.436764 1.390982 17 C 6.645377 5.248305 4.288082 2.825389 2.421844 18 C 6.228244 4.959069 3.763867 2.442232 2.789408 19 C 4.930152 3.756207 2.471970 1.408012 2.411827 20 H 4.941216 4.010646 2.660594 2.156113 3.398409 21 H 7.078257 5.888414 4.622101 3.421617 3.876266 22 H 7.724310 6.318701 5.374568 3.911930 3.405829 23 H 6.566256 5.125611 4.674229 3.416788 2.146582 24 H 4.196534 2.796755 2.771559 2.166034 1.086124 25 H 2.673697 2.093851 1.090731 2.161537 3.459159 26 H 2.164308 1.089950 2.115041 2.792769 2.799668 27 H 1.089957 2.163906 2.718166 4.179016 5.082445 28 H 2.093909 2.674656 3.944748 5.016636 5.196658 29 H 4.010871 4.942420 6.152863 7.284339 7.485254 30 H 5.888091 7.078773 8.216147 9.476347 9.831802 16 17 18 19 20 16 C 0.000000 17 C 1.398562 0.000000 18 C 2.412265 1.395477 0.000000 19 C 2.780465 2.416205 1.393207 0.000000 20 H 3.868217 3.399777 2.150736 1.087754 0.000000 21 H 3.400689 2.157121 1.086881 2.150470 2.471158 22 H 2.160468 1.086544 2.158830 3.402758 4.298792 23 H 1.087002 2.157682 3.398858 3.867451 4.955204 24 H 2.142032 3.399402 3.875393 3.402614 4.304679 25 H 4.597542 4.823711 4.004898 2.613188 2.334532 26 H 4.150908 5.178716 5.180675 4.172104 4.658586 27 H 6.433562 7.001965 6.390110 5.022341 4.809386 28 H 6.513423 7.511812 7.399962 6.268286 6.504140 29 H 8.766130 9.761184 9.622074 8.468359 8.599667 30 H 11.144544 12.069529 11.798482 10.564232 10.532501 21 22 23 24 25 21 H 0.000000 22 H 2.490844 0.000000 23 H 4.301778 2.488652 0.000000 24 H 4.962264 4.293322 2.456862 0.000000 25 H 4.667416 5.888683 5.559567 3.835240 0.000000 26 H 6.198841 6.194483 4.617801 2.173432 3.066150 27 H 7.128304 8.088060 7.201434 4.936831 2.480286 28 H 8.350654 8.525548 6.913629 4.534506 4.471141 29 H 10.534190 10.758686 9.109732 6.799151 6.501278 30 H 12.644657 13.091761 11.543132 9.198996 8.346706 26 27 28 29 30 26 H 0.000000 27 H 3.094242 0.000000 28 H 2.482554 3.066087 0.000000 29 H 4.813494 4.657813 2.336191 0.000000 30 H 7.131572 6.197349 4.668599 2.471083 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4202818 0.1454855 0.1392982 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0302785709 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000179 0.000002 -0.000020 Rot= 1.000000 0.000001 0.000008 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.113180638 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000680 -0.000001206 -0.000003729 2 6 0.000000240 -0.000004080 0.000005242 3 6 0.000007497 0.000014539 -0.000016427 4 6 -0.000006076 -0.000006078 0.000005634 5 6 0.000004431 0.000000891 -0.000009103 6 6 -0.000001783 -0.000003026 0.000006874 7 1 0.000000530 0.000001243 -0.000001574 8 1 -0.000002716 0.000000626 0.000001297 9 1 -0.000003507 0.000004051 0.000001575 10 6 -0.006321970 0.001754334 -0.000730324 11 6 0.006305112 -0.003602942 0.001213789 12 6 0.006359453 0.003646582 -0.000644944 13 6 -0.006344213 -0.001791229 0.000164588 14 6 -0.000005279 -0.000009139 -0.000002013 15 6 0.000006680 -0.000000977 0.000006667 16 6 -0.000003160 0.000004787 -0.000005517 17 6 0.000001027 -0.000005397 0.000001166 18 6 -0.000001696 0.000000109 -0.000003598 19 6 -0.000002586 0.000003396 0.000009233 20 1 -0.000002649 -0.000000968 -0.000001049 21 1 -0.000002299 -0.000000787 0.000001878 22 1 0.000002872 -0.000002692 -0.000000418 23 1 0.000001911 0.000000099 -0.000003185 24 1 0.000001621 0.000004298 0.000005516 25 1 0.000002095 -0.000001549 0.000005480 26 1 -0.000003561 -0.000001827 -0.000011854 27 1 -0.000002040 0.000000901 0.000007508 28 1 0.000004962 0.000000187 -0.000002657 29 1 0.000002599 -0.000001412 0.000001458 30 1 0.000003184 -0.000002733 -0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359453 RMS 0.001473581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006916393 RMS 0.000812439 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-07 DEPred=-2.22D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.54D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00138 0.00185 0.01561 0.01732 0.01873 Eigenvalues --- 0.01984 0.02047 0.02071 0.02077 0.02106 Eigenvalues --- 0.02139 0.02143 0.02165 0.02170 0.02309 Eigenvalues --- 0.02315 0.02351 0.02439 0.02539 0.02556 Eigenvalues --- 0.02616 0.02649 0.02723 0.02767 0.02830 Eigenvalues --- 0.02949 0.11745 0.12219 0.12765 0.12991 Eigenvalues --- 0.13545 0.14189 0.14678 0.14922 0.15528 Eigenvalues --- 0.15764 0.15918 0.15971 0.15991 0.16019 Eigenvalues --- 0.17015 0.18365 0.19716 0.20615 0.21339 Eigenvalues --- 0.21989 0.22075 0.22537 0.22880 0.23483 Eigenvalues --- 0.24518 0.26185 0.32637 0.33891 0.34061 Eigenvalues --- 0.34864 0.34969 0.35030 0.35091 0.35123 Eigenvalues --- 0.35156 0.35181 0.35207 0.35215 0.35243 Eigenvalues --- 0.35264 0.35355 0.35450 0.35877 0.38359 Eigenvalues --- 0.38616 0.41857 0.42244 0.42484 0.43164 Eigenvalues --- 0.44674 0.45591 0.46454 0.47509 0.48110 Eigenvalues --- 0.48690 0.57181 0.578901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.07360026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04248 -0.04248 Iteration 1 RMS(Cart)= 0.00078004 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00000 0.00000 0.00001 0.00001 2.63285 R2 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66081 -0.00001 -0.00001 -0.00002 -0.00002 2.66079 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66373 0.00000 0.00000 0.00000 0.00000 2.66373 R7 2.76577 0.00001 0.00000 0.00002 0.00001 2.76578 R8 2.62858 0.00000 0.00000 0.00001 0.00002 2.62860 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.64292 0.00000 -0.00001 -0.00001 -0.00001 2.64291 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05327 0.00000 0.00000 0.00000 0.00001 2.05327 R13 2.55560 -0.00001 0.00000 -0.00002 -0.00002 2.55558 R14 2.06120 0.00000 0.00000 0.00000 0.00000 2.06119 R15 2.74003 0.00000 0.00001 0.00002 0.00003 2.74006 R16 2.05972 0.00000 0.00000 -0.00001 -0.00001 2.05971 R17 2.55560 0.00000 -0.00001 -0.00001 -0.00001 2.55559 R18 2.05971 0.00000 0.00000 0.00000 0.00000 2.05970 R19 2.76576 0.00001 -0.00001 0.00000 -0.00001 2.76575 R20 2.06118 0.00000 0.00000 0.00000 0.00001 2.06119 R21 2.66381 0.00000 0.00000 0.00000 0.00000 2.66382 R22 2.66076 0.00000 0.00000 0.00001 0.00001 2.66077 R23 2.62857 -0.00001 0.00000 -0.00001 -0.00001 2.62857 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R25 2.64290 0.00001 0.00000 0.00001 0.00001 2.64290 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63707 -0.00001 0.00001 -0.00001 0.00000 2.63707 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63278 -0.00001 -0.00001 -0.00002 -0.00002 2.63276 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09619 0.00000 0.00000 0.00000 0.00001 2.09620 A2 2.08969 0.00000 0.00000 0.00001 0.00001 2.08970 A3 2.09730 0.00000 0.00000 -0.00001 -0.00001 2.09729 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.08904 0.00000 0.00000 0.00002 0.00002 2.08907 A6 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07635 A7 2.05479 0.00000 0.00000 0.00002 0.00002 2.05481 A8 2.07392 0.00001 0.00000 0.00004 0.00004 2.07396 A9 2.15447 -0.00001 0.00000 -0.00005 -0.00005 2.15441 A10 2.11091 0.00000 0.00000 -0.00001 -0.00001 2.11090 A11 2.09209 0.00000 0.00000 -0.00002 -0.00002 2.09208 A12 2.08015 0.00000 0.00000 0.00003 0.00002 2.08017 A13 2.10298 0.00000 0.00000 -0.00001 -0.00001 2.10296 A14 2.08653 0.00000 -0.00001 0.00000 -0.00001 2.08652 A15 2.09368 0.00000 0.00001 0.00001 0.00002 2.09370 A16 2.08371 0.00000 0.00000 0.00001 0.00001 2.08371 A17 2.10059 0.00000 0.00000 -0.00001 -0.00002 2.10058 A18 2.09888 0.00000 0.00000 0.00000 0.00001 2.09889 A19 2.22660 0.00000 0.00000 -0.00002 -0.00002 2.22658 A20 2.00444 0.00000 0.00001 0.00001 0.00001 2.00445 A21 2.05215 0.00000 0.00000 0.00002 0.00001 2.05216 A22 2.15915 0.00013 0.00000 -0.00006 -0.00006 2.15908 A23 2.08733 0.00046 0.00001 0.00006 0.00008 2.08740 A24 2.02687 -0.00014 0.00000 -0.00001 -0.00001 2.02686 A25 2.15835 0.00013 0.00000 0.00001 0.00002 2.15837 A26 2.02749 -0.00015 -0.00002 -0.00006 -0.00009 2.02741 A27 2.08756 0.00046 0.00002 0.00008 0.00010 2.08766 A28 2.22703 0.00003 0.00002 0.00008 0.00010 2.22713 A29 2.05207 -0.00001 -0.00002 -0.00001 -0.00002 2.05204 A30 2.00408 -0.00002 0.00000 -0.00007 -0.00007 2.00401 A31 2.15472 0.00001 0.00001 0.00003 0.00004 2.15476 A32 2.07360 -0.00001 -0.00001 -0.00001 -0.00002 2.07358 A33 2.05486 -0.00001 0.00000 -0.00001 -0.00001 2.05485 A34 2.11072 0.00000 0.00001 0.00001 0.00001 2.11073 A35 2.09212 0.00001 0.00000 0.00002 0.00003 2.09214 A36 2.08032 -0.00001 -0.00001 -0.00003 -0.00004 2.08028 A37 2.10307 0.00000 -0.00001 0.00000 -0.00001 2.10306 A38 2.08655 0.00000 0.00000 -0.00002 -0.00002 2.08653 A39 2.09356 0.00000 0.00001 0.00002 0.00003 2.09359 A40 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A41 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A42 2.10064 0.00000 0.00000 -0.00001 -0.00001 2.10063 A43 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A46 2.11790 0.00001 0.00000 0.00001 0.00001 2.11791 A47 2.07622 0.00000 0.00000 -0.00001 -0.00001 2.07621 A48 2.08906 0.00000 0.00001 0.00000 0.00000 2.08906 D1 0.00313 0.00000 0.00000 0.00003 0.00003 0.00316 D2 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D3 -3.13996 0.00000 0.00000 0.00006 0.00006 -3.13990 D4 -0.00150 0.00000 0.00001 -0.00002 -0.00001 -0.00151 D5 0.00110 0.00000 0.00000 0.00005 0.00004 0.00114 D6 3.13954 0.00000 0.00000 -0.00001 -0.00002 3.13953 D7 -3.13899 0.00000 -0.00001 0.00002 0.00001 -3.13897 D8 -0.00054 0.00000 -0.00001 -0.00004 -0.00004 -0.00059 D9 -0.00606 0.00000 0.00001 -0.00013 -0.00012 -0.00618 D10 3.13489 0.00000 0.00001 -0.00011 -0.00010 3.13479 D11 3.13864 0.00000 0.00001 -0.00006 -0.00005 3.13859 D12 -0.00360 0.00000 0.00001 -0.00004 -0.00003 -0.00363 D13 0.00492 0.00000 -0.00002 0.00016 0.00014 0.00506 D14 -3.12746 0.00000 -0.00003 0.00027 0.00024 -3.12722 D15 -3.13599 0.00000 -0.00002 0.00013 0.00012 -3.13588 D16 0.01481 0.00000 -0.00003 0.00025 0.00022 0.01503 D17 -3.05098 0.00000 -0.00011 0.00164 0.00153 -3.04945 D18 0.09314 0.00000 -0.00009 0.00143 0.00133 0.09447 D19 0.08993 0.00000 -0.00011 0.00166 0.00155 0.09148 D20 -3.04914 0.00000 -0.00009 0.00145 0.00136 -3.04778 D21 -0.00088 0.00000 0.00001 -0.00008 -0.00007 -0.00095 D22 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13933 D23 3.13157 0.00000 0.00003 -0.00020 -0.00017 3.13139 D24 -0.00689 0.00000 0.00002 -0.00011 -0.00010 -0.00699 D25 -0.00221 0.00000 0.00000 -0.00002 -0.00002 -0.00223 D26 -3.14066 0.00000 0.00000 0.00004 0.00004 -3.14062 D27 3.13624 0.00000 0.00001 -0.00011 -0.00010 3.13614 D28 -0.00221 0.00000 0.00001 -0.00005 -0.00004 -0.00225 D29 3.05194 0.00174 0.00003 0.00008 0.00011 3.05205 D30 0.06662 -0.00173 -0.00001 0.00012 0.00011 0.06673 D31 -0.09225 0.00174 0.00002 0.00029 0.00031 -0.09193 D32 -3.07756 -0.00173 -0.00002 0.00033 0.00031 -3.07725 D33 -2.57611 -0.00692 0.00000 0.00000 0.00000 -2.57611 D34 0.41465 -0.00350 -0.00002 0.00023 0.00022 0.41487 D35 0.41417 -0.00351 0.00004 -0.00004 0.00000 0.41417 D36 -2.87826 -0.00009 0.00002 0.00020 0.00022 -2.87804 D37 3.05177 0.00174 -0.00001 0.00016 0.00015 3.05192 D38 -0.09276 0.00174 -0.00001 0.00010 0.00009 -0.09267 D39 0.06593 -0.00174 0.00001 -0.00008 -0.00006 0.06587 D40 -3.07860 -0.00174 0.00001 -0.00013 -0.00012 -3.07872 D41 0.08270 0.00000 -0.00003 -0.00084 -0.00087 0.08183 D42 -3.05786 0.00000 -0.00003 -0.00078 -0.00081 -3.05867 D43 -3.05602 0.00000 -0.00003 -0.00078 -0.00081 -3.05683 D44 0.08660 0.00000 -0.00002 -0.00073 -0.00075 0.08585 D45 -3.13593 0.00000 0.00001 -0.00002 -0.00001 -3.13594 D46 0.01419 0.00000 0.00000 -0.00006 -0.00006 0.01413 D47 0.00465 0.00000 0.00000 -0.00007 -0.00007 0.00458 D48 -3.12842 0.00000 0.00000 -0.00012 -0.00012 -3.12854 D49 3.13495 0.00000 -0.00001 0.00000 -0.00001 3.13495 D50 -0.00358 0.00000 -0.00001 -0.00002 -0.00003 -0.00361 D51 -0.00567 0.00000 -0.00001 0.00005 0.00005 -0.00562 D52 3.13898 0.00000 -0.00001 0.00004 0.00003 3.13901 D53 -0.00092 0.00000 0.00000 0.00006 0.00006 -0.00086 D54 -3.13939 0.00000 0.00000 0.00000 0.00001 -3.13939 D55 3.13221 0.00000 0.00001 0.00010 0.00011 3.13232 D56 -0.00627 0.00000 0.00001 0.00005 0.00006 -0.00621 D57 -0.00196 0.00000 -0.00001 -0.00002 -0.00003 -0.00199 D58 -3.14058 0.00000 0.00000 -0.00008 -0.00008 -3.14066 D59 3.13650 0.00000 -0.00001 0.00003 0.00003 3.13653 D60 -0.00212 0.00000 0.00000 -0.00002 -0.00002 -0.00214 D61 0.00097 0.00000 0.00001 0.00000 0.00001 0.00097 D62 -3.13922 0.00000 0.00001 -0.00002 -0.00001 -3.13923 D63 3.13958 0.00000 0.00000 0.00006 0.00006 3.13964 D64 -0.00061 0.00000 0.00000 0.00004 0.00004 -0.00056 D65 0.00294 0.00000 0.00000 -0.00002 -0.00002 0.00292 D66 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D67 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14006 D68 -0.00154 0.00000 0.00000 0.00002 0.00001 -0.00152 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003623 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-4.764711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938409 1.162232 -0.192717 2 6 0 1.726486 1.392118 1.164991 3 6 0 1.245163 0.376610 2.013293 4 6 0 0.976173 -0.883266 1.441195 5 6 0 1.186397 -1.112810 0.085473 6 6 0 1.669924 -0.092894 -0.740337 7 1 0 1.831898 -0.276111 -1.799005 8 1 0 0.969325 -2.092551 -0.332313 9 1 0 0.591013 -1.687666 2.061076 10 6 0 1.050664 0.675947 3.432680 11 6 0 0.695294 -0.182512 4.415344 12 6 0 0.629311 0.181929 5.817223 13 6 0 0.901195 -0.674371 6.828014 14 6 0 0.962782 -0.375598 8.259444 15 6 0 0.642374 0.884103 8.804926 16 6 0 0.725657 1.112401 10.174511 17 6 0 1.129757 0.091615 11.040930 18 6 0 1.447763 -1.163213 10.519744 19 6 0 1.363056 -1.391809 9.148043 20 1 0 1.612589 -2.372380 8.748759 21 1 0 1.761118 -1.966228 11.181777 22 1 0 1.192578 0.274094 12.110197 23 1 0 0.471253 2.091953 10.571154 24 1 0 0.317782 1.689421 8.152415 25 1 0 1.098241 -1.715333 6.568648 26 1 0 0.485599 1.240746 6.032256 27 1 0 0.582136 -1.242710 4.189133 28 1 0 1.214495 1.718616 3.707825 29 1 0 1.938023 2.373015 1.584880 30 1 0 2.312221 1.964654 -0.823358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393244 0.000000 3 C 2.442186 1.408028 0.000000 4 C 2.789199 2.411768 1.409588 0.000000 5 C 2.412204 2.780597 2.436866 1.390996 0.000000 6 C 1.395462 2.416347 2.825479 2.421788 1.398566 7 H 2.158781 3.402847 3.912021 3.405847 2.160553 8 H 3.398857 3.867574 3.416827 2.146567 1.086995 9 H 3.875175 3.402548 2.165971 1.086122 2.141951 10 C 3.764049 2.472255 1.463589 2.530357 3.797614 11 C 4.958619 3.756010 2.526821 3.068471 4.455831 12 C 6.228491 4.930680 3.858375 4.517142 5.902512 13 C 7.330729 6.084514 4.940083 5.391389 6.762798 14 C 8.646143 7.351144 6.297615 6.837135 8.210194 15 C 9.094759 7.733174 6.837191 7.580207 8.961724 16 C 10.438039 9.069253 8.210771 8.961933 10.341786 17 C 11.313486 9.979056 9.032872 9.650331 11.021610 18 C 10.972932 9.701484 8.647069 9.095098 10.437666 19 C 9.700719 8.462354 7.351589 7.733291 9.068585 20 H 9.620272 8.467464 7.284123 7.484849 8.764741 21 H 11.798212 10.564832 9.477141 9.831982 11.143904 22 H 12.357457 11.015106 10.097561 10.733774 12.104443 23 H 10.903112 9.515318 8.762325 9.615769 10.987787 24 H 8.517369 7.134208 6.346048 7.217524 8.583854 25 H 7.396102 6.265018 5.014886 5.195961 6.511711 26 H 6.392739 5.025235 4.180399 5.082316 6.433862 27 H 5.179173 4.171006 2.792147 2.799219 4.149944 28 H 4.005975 2.614333 2.161796 3.458930 4.597738 29 H 2.150778 1.087756 2.156206 3.398406 3.868351 30 H 1.086887 2.150446 3.421562 3.876064 3.400623 6 7 8 9 10 6 C 0.000000 7 H 1.086546 0.000000 8 H 2.157765 2.488909 0.000000 9 H 3.399303 4.293310 2.456698 0.000000 10 C 4.288201 5.374687 4.674010 2.771145 0.000000 11 C 5.247760 6.318129 5.124802 2.796237 1.352357 12 C 6.645298 7.724178 6.565490 4.195889 2.471363 13 C 7.629482 8.686212 7.299737 4.883306 3.657048 14 C 9.031944 10.096417 8.761635 6.346612 4.940761 15 C 9.649996 10.733331 9.615430 7.217765 5.391758 16 C 11.021718 12.104412 10.987467 8.584073 6.763757 17 C 11.795086 12.864375 11.582183 9.170270 7.631066 18 C 11.313016 12.356620 10.902279 8.518105 7.332576 19 C 9.978045 11.013738 9.514368 7.135031 6.085933 20 H 9.759215 10.756289 9.108126 6.799820 6.153759 21 H 12.068740 13.090538 11.541974 9.199670 8.217928 22 H 12.864631 13.934753 12.667553 10.256471 8.687976 23 H 11.582754 12.668067 11.689471 9.312426 7.300590 24 H 9.169840 10.256052 9.312272 6.970206 4.882637 25 H 7.508688 8.522161 6.912465 4.536105 3.943956 26 H 7.003516 8.089624 7.200875 4.935279 2.719576 27 H 5.177358 6.193061 4.616884 2.174095 2.114944 28 H 4.824430 5.889422 5.559480 3.834484 1.090735 29 H 3.399885 4.298815 4.955329 4.304687 2.661167 30 H 2.157068 2.490708 4.301791 4.962053 4.622354 11 12 13 14 15 11 C 0.000000 12 C 1.449977 0.000000 13 C 2.470890 1.352357 0.000000 14 C 3.858229 2.527149 1.463574 0.000000 15 C 4.517620 3.069135 2.530614 1.409631 0.000000 16 C 5.903026 4.456570 3.797684 2.436771 1.390978 17 C 6.645471 5.248402 4.288080 2.825391 2.421837 18 C 6.228296 4.959130 3.763850 2.442232 2.789400 19 C 4.930187 3.756247 2.471955 1.408017 2.411822 20 H 4.941198 4.010640 2.660559 2.156111 3.398404 21 H 7.078293 5.888464 4.622079 3.421619 3.876261 22 H 7.724412 6.318804 5.374564 3.911931 3.405826 23 H 6.566383 5.125723 4.674237 3.416784 2.146566 24 H 4.196706 2.796909 2.771627 2.166053 1.086125 25 H 2.673692 2.093834 1.090734 2.161487 3.459165 26 H 2.164264 1.089948 2.115095 2.792962 2.799905 27 H 1.089953 2.163908 2.718180 4.179019 5.082569 28 H 2.093906 2.674585 3.944633 5.016605 5.196554 29 H 4.010813 4.942298 6.152400 7.283939 7.484960 30 H 5.888020 7.078673 8.215775 9.476025 9.831574 16 17 18 19 20 16 C 0.000000 17 C 1.398565 0.000000 18 C 2.412269 1.395477 0.000000 19 C 2.780464 2.416194 1.393196 0.000000 20 H 3.868218 3.399771 2.150729 1.087756 0.000000 21 H 3.400694 2.157121 1.086882 2.150462 2.471153 22 H 2.160475 1.086543 2.158822 3.402742 4.298778 23 H 1.087000 2.157700 3.398871 3.867448 4.955203 24 H 2.142005 3.399383 3.875387 3.402624 4.304692 25 H 4.597515 4.823625 4.004767 2.613058 2.334340 26 H 4.151189 5.179021 5.180958 4.172338 4.658774 27 H 6.433653 7.001959 6.390012 5.022236 4.809176 28 H 6.513408 7.511907 7.400108 6.268396 6.504287 29 H 8.765884 9.760889 9.621697 8.467934 8.599176 30 H 11.144355 12.069293 11.798169 10.563882 10.532083 21 22 23 24 25 21 H 0.000000 22 H 2.490832 0.000000 23 H 4.301795 2.488689 0.000000 24 H 4.962260 4.293304 2.456804 0.000000 25 H 4.667259 5.888589 5.559550 3.835333 0.000000 26 H 6.199129 6.194804 4.618047 2.173601 3.066179 27 H 7.128152 8.088052 7.201560 4.937092 2.480288 28 H 8.350859 8.525666 6.913543 4.534239 4.471000 29 H 10.533791 10.758413 9.109530 6.798896 6.500598 30 H 12.644320 13.091541 11.542976 9.198807 8.346126 26 27 28 29 30 26 H 0.000000 27 H 3.094185 0.000000 28 H 2.482465 3.066104 0.000000 29 H 4.813598 4.657685 2.336370 0.000000 30 H 7.131623 6.197213 4.668742 2.471112 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4203379 0.1454817 0.1392978 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0283973245 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000113 0.000064 0.000023 Rot= 1.000000 0.000000 -0.000006 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.113180689 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001342 -0.000000099 -0.000001411 2 6 0.000002063 0.000000039 0.000000873 3 6 0.000002445 0.000003483 -0.000008558 4 6 -0.000001571 -0.000005164 -0.000000427 5 6 -0.000001050 -0.000001227 0.000001629 6 6 0.000000051 0.000000191 0.000001362 7 1 0.000000341 0.000000574 0.000000313 8 1 -0.000002305 0.000000905 -0.000000273 9 1 -0.000002797 0.000003116 0.000002103 10 6 -0.006315683 0.001748261 -0.000744796 11 6 0.006306093 -0.003594066 0.001234347 12 6 0.006345956 0.003654511 -0.000653550 13 6 -0.006338245 -0.001806206 0.000166026 14 6 0.000000011 -0.000002417 0.000001274 15 6 0.000001507 0.000000741 0.000001187 16 6 0.000000793 -0.000000081 -0.000003765 17 6 0.000000342 -0.000002619 0.000002325 18 6 -0.000000714 0.000001070 0.000004082 19 6 -0.000003296 0.000001976 -0.000002749 20 1 -0.000002630 -0.000000064 0.000000154 21 1 -0.000002457 0.000000204 0.000001469 22 1 0.000000755 -0.000002021 0.000000424 23 1 0.000002902 0.000000184 -0.000000363 24 1 0.000001958 0.000001635 0.000002014 25 1 -0.000002077 -0.000000629 0.000002546 26 1 -0.000000170 -0.000001708 -0.000001050 27 1 -0.000001230 0.000000093 -0.000001286 28 1 0.000002693 0.000001654 -0.000001694 29 1 0.000002717 -0.000000917 -0.000000697 30 1 0.000002257 -0.000001419 -0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006345956 RMS 0.001472806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006913304 RMS 0.000812083 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.06D-08 DEPred=-4.76D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.42D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00141 0.00157 0.01557 0.01723 0.01883 Eigenvalues --- 0.01985 0.02048 0.02072 0.02079 0.02108 Eigenvalues --- 0.02139 0.02145 0.02167 0.02170 0.02310 Eigenvalues --- 0.02323 0.02347 0.02449 0.02541 0.02569 Eigenvalues --- 0.02616 0.02680 0.02723 0.02769 0.02832 Eigenvalues --- 0.02950 0.12158 0.12269 0.12743 0.13018 Eigenvalues --- 0.13734 0.14099 0.14689 0.14980 0.15484 Eigenvalues --- 0.15741 0.15948 0.15971 0.15995 0.16019 Eigenvalues --- 0.17012 0.18161 0.19732 0.20511 0.21295 Eigenvalues --- 0.21996 0.22071 0.22423 0.22759 0.22957 Eigenvalues --- 0.24262 0.25340 0.32628 0.33716 0.34059 Eigenvalues --- 0.34845 0.34964 0.35017 0.35094 0.35122 Eigenvalues --- 0.35156 0.35181 0.35203 0.35214 0.35244 Eigenvalues --- 0.35265 0.35362 0.35443 0.35881 0.38028 Eigenvalues --- 0.38475 0.41843 0.42263 0.42473 0.42681 Eigenvalues --- 0.44670 0.45631 0.46465 0.47554 0.48628 Eigenvalues --- 0.48794 0.57150 0.579201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06580278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20834 -0.20539 -0.00295 Iteration 1 RMS(Cart)= 0.00029053 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00000 0.00000 0.00000 0.00000 2.63285 R2 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66079 0.00000 -0.00001 0.00000 -0.00001 2.66078 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.66373 0.00000 0.00000 0.00000 0.00000 2.66374 R7 2.76578 0.00001 0.00000 0.00002 0.00002 2.76580 R8 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R14 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R15 2.74006 0.00000 0.00001 0.00000 0.00000 2.74006 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R18 2.05970 0.00000 0.00000 -0.00001 -0.00001 2.05970 R19 2.76575 0.00001 0.00000 0.00001 0.00001 2.76576 R20 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R21 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R22 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R23 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R25 2.64290 0.00000 0.00000 0.00000 0.00000 2.64291 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63707 0.00000 0.00000 -0.00001 -0.00001 2.63706 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63276 0.00000 0.00000 0.00001 0.00001 2.63276 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A2 2.08970 0.00000 0.00000 0.00001 0.00001 2.08971 A3 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 A4 2.11777 0.00000 0.00000 -0.00001 -0.00001 2.11776 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.07635 0.00000 0.00000 0.00001 0.00001 2.07635 A7 2.05481 0.00000 0.00000 0.00001 0.00002 2.05483 A8 2.07396 0.00001 0.00001 0.00002 0.00003 2.07399 A9 2.15441 -0.00001 -0.00001 -0.00003 -0.00004 2.15437 A10 2.11090 0.00000 0.00000 -0.00001 -0.00001 2.11089 A11 2.09208 0.00000 0.00000 -0.00002 -0.00002 2.09206 A12 2.08017 0.00000 0.00000 0.00002 0.00003 2.08020 A13 2.10296 0.00000 0.00000 0.00000 -0.00001 2.10296 A14 2.08652 0.00000 0.00000 0.00001 0.00000 2.08652 A15 2.09370 0.00000 0.00001 0.00000 0.00000 2.09370 A16 2.08371 0.00000 0.00000 0.00001 0.00001 2.08373 A17 2.10058 0.00000 0.00000 -0.00001 -0.00002 2.10056 A18 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A19 2.22658 0.00000 -0.00001 -0.00002 -0.00002 2.22656 A20 2.00445 0.00000 0.00000 -0.00001 0.00000 2.00444 A21 2.05216 0.00000 0.00000 0.00002 0.00002 2.05218 A22 2.15908 0.00014 -0.00001 0.00003 0.00002 2.15910 A23 2.08740 0.00044 0.00002 -0.00003 -0.00001 2.08739 A24 2.02686 -0.00014 0.00000 0.00000 -0.00001 2.02685 A25 2.15837 0.00013 0.00000 -0.00003 -0.00003 2.15834 A26 2.02741 -0.00013 -0.00002 0.00002 0.00000 2.02741 A27 2.08766 0.00045 0.00002 0.00001 0.00003 2.08769 A28 2.22713 0.00001 0.00002 0.00004 0.00006 2.22719 A29 2.05204 0.00000 -0.00001 0.00000 -0.00001 2.05203 A30 2.00401 -0.00001 -0.00002 -0.00003 -0.00005 2.00396 A31 2.15476 0.00001 0.00001 0.00002 0.00003 2.15478 A32 2.07358 0.00000 -0.00001 -0.00001 -0.00001 2.07357 A33 2.05485 0.00000 0.00000 -0.00001 -0.00001 2.05483 A34 2.11073 0.00000 0.00000 0.00000 0.00000 2.11073 A35 2.09214 0.00000 0.00001 0.00001 0.00002 2.09216 A36 2.08028 0.00000 -0.00001 -0.00001 -0.00002 2.08027 A37 2.10306 0.00000 0.00000 0.00001 0.00001 2.10307 A38 2.08653 0.00000 0.00000 -0.00001 -0.00001 2.08652 A39 2.09359 0.00000 0.00001 -0.00001 0.00000 2.09359 A40 2.08379 0.00000 0.00000 -0.00001 -0.00001 2.08378 A41 2.09877 0.00000 0.00000 0.00002 0.00002 2.09878 A42 2.10063 0.00000 0.00000 -0.00001 -0.00001 2.10062 A43 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09736 0.00000 0.00000 -0.00001 -0.00001 2.09735 A45 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A46 2.11791 0.00000 0.00000 0.00001 0.00001 2.11792 A47 2.07621 0.00000 0.00000 -0.00001 -0.00001 2.07620 A48 2.08906 0.00000 0.00000 -0.00001 0.00000 2.08905 D1 0.00316 0.00000 0.00001 -0.00001 -0.00001 0.00316 D2 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D3 -3.13990 0.00000 0.00001 -0.00001 0.00000 -3.13990 D4 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D5 0.00114 0.00000 0.00001 0.00001 0.00002 0.00116 D6 3.13953 0.00000 0.00000 0.00001 0.00001 3.13953 D7 -3.13897 0.00000 0.00000 0.00001 0.00001 -3.13896 D8 -0.00059 0.00000 -0.00001 0.00001 0.00000 -0.00059 D9 -0.00618 0.00000 -0.00002 0.00001 -0.00002 -0.00620 D10 3.13479 0.00000 -0.00002 -0.00001 -0.00003 3.13476 D11 3.13859 0.00000 -0.00001 0.00000 -0.00001 3.13858 D12 -0.00363 0.00000 -0.00001 -0.00002 -0.00002 -0.00365 D13 0.00506 0.00000 0.00003 0.00000 0.00003 0.00509 D14 -3.12722 0.00000 0.00005 0.00000 0.00005 -3.12717 D15 -3.13588 0.00000 0.00002 0.00002 0.00004 -3.13583 D16 0.01503 0.00000 0.00004 0.00002 0.00007 0.01509 D17 -3.04945 0.00000 0.00031 -0.00009 0.00022 -3.04923 D18 0.09447 0.00000 0.00027 -0.00009 0.00018 0.09466 D19 0.09148 0.00000 0.00032 -0.00011 0.00020 0.09168 D20 -3.04778 0.00000 0.00028 -0.00010 0.00017 -3.04761 D21 -0.00095 0.00000 -0.00001 0.00000 -0.00002 -0.00097 D22 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D23 3.13139 0.00000 -0.00003 -0.00001 -0.00004 3.13135 D24 -0.00699 0.00000 -0.00002 0.00000 -0.00002 -0.00701 D25 -0.00223 0.00000 0.00000 0.00000 -0.00001 -0.00224 D26 -3.14062 0.00000 0.00001 0.00000 0.00000 -3.14062 D27 3.13614 0.00000 -0.00002 -0.00001 -0.00003 3.13612 D28 -0.00225 0.00000 -0.00001 -0.00001 -0.00001 -0.00226 D29 3.05205 0.00174 0.00003 -0.00002 0.00000 3.05205 D30 0.06673 -0.00174 0.00002 -0.00003 0.00000 0.06673 D31 -0.09193 0.00174 0.00007 -0.00003 0.00004 -0.09190 D32 -3.07725 -0.00174 0.00006 -0.00003 0.00003 -3.07721 D33 -2.57611 -0.00691 0.00000 0.00000 0.00000 -2.57611 D34 0.41487 -0.00350 0.00004 0.00000 0.00005 0.41491 D35 0.41417 -0.00351 0.00000 0.00000 0.00000 0.41417 D36 -2.87804 -0.00010 0.00005 0.00000 0.00005 -2.87799 D37 3.05192 0.00174 0.00003 -0.00005 -0.00002 3.05190 D38 -0.09267 0.00173 0.00002 -0.00009 -0.00008 -0.09275 D39 0.06587 -0.00174 -0.00001 -0.00006 -0.00007 0.06580 D40 -3.07872 -0.00174 -0.00002 -0.00010 -0.00012 -3.07884 D41 0.08183 0.00000 -0.00018 -0.00039 -0.00057 0.08126 D42 -3.05867 0.00000 -0.00017 -0.00038 -0.00055 -3.05922 D43 -3.05683 0.00000 -0.00017 -0.00035 -0.00052 -3.05735 D44 0.08585 0.00000 -0.00016 -0.00034 -0.00049 0.08535 D45 -3.13594 0.00000 0.00000 -0.00002 -0.00002 -3.13595 D46 0.01413 0.00000 -0.00001 -0.00005 -0.00006 0.01407 D47 0.00458 0.00000 -0.00001 -0.00003 -0.00004 0.00454 D48 -3.12854 0.00000 -0.00002 -0.00006 -0.00008 -3.12863 D49 3.13495 0.00000 0.00000 0.00002 0.00002 3.13496 D50 -0.00361 0.00000 -0.00001 0.00001 0.00000 -0.00361 D51 -0.00562 0.00000 0.00001 0.00003 0.00004 -0.00558 D52 3.13901 0.00000 0.00001 0.00002 0.00003 3.13903 D53 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D54 -3.13939 0.00000 0.00000 -0.00001 -0.00001 -3.13940 D55 3.13232 0.00000 0.00002 0.00003 0.00006 3.13238 D56 -0.00621 0.00000 0.00001 0.00002 0.00003 -0.00618 D57 -0.00199 0.00000 -0.00001 0.00002 0.00001 -0.00198 D58 -3.14066 0.00000 -0.00002 0.00000 -0.00001 -3.14067 D59 3.13653 0.00000 0.00000 0.00003 0.00004 3.13657 D60 -0.00214 0.00000 -0.00001 0.00002 0.00001 -0.00213 D61 0.00097 0.00000 0.00000 -0.00002 -0.00001 0.00096 D62 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D63 3.13964 0.00000 0.00001 0.00000 0.00001 3.13965 D64 -0.00056 0.00000 0.00001 0.00000 0.00001 -0.00055 D65 0.00292 0.00000 0.00000 -0.00001 -0.00001 0.00291 D66 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D67 -3.14006 0.00000 0.00000 -0.00001 -0.00001 -3.14007 D68 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.078911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.408 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4636 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3524 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.45 -DE/DX = 0.0 ! ! R16 R(11,27) 1.09 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3524 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0899 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4636 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4096 -DE/DX = 0.0 ! ! R22 R(14,19) 1.408 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1033 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7309 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1658 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3391 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6947 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9659 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7321 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8292 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4387 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9456 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8672 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1851 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.491 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5485 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9602 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.388 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3542 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2575 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5735 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8464 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.58 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7063 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.5994 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 116.1303 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.6652 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.1618 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.6141 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.605 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5735 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8213 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4584 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8075 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7341 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9359 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8709 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1915 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4964 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5496 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9538 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3923 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2505 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.357 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0931 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1699 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7369 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3474 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9581 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6943 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1813 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.998 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9032 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0865 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0651 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8816 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.85 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0335 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3542 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6101 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8278 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2079 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.29 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.1765 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.6725 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.8611 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.7207 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.413 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.2414 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.6249 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0544 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8706 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.4157 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4005 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1278 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9444 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6877 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1289 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 174.8694 -DE/DX = 0.0017 ! ! D30 D(3,10,11,27) 3.8236 -DE/DX = -0.0017 ! ! D31 D(28,10,11,12) -5.2675 -DE/DX = 0.0017 ! ! D32 D(28,10,11,27) -176.3133 -DE/DX = -0.0017 ! ! D33 D(10,11,12,13) -147.6001 -DE/DX = -0.0069 ! ! D34 D(10,11,12,26) 23.7701 -DE/DX = -0.0035 ! ! D35 D(27,11,12,13) 23.7301 -DE/DX = -0.0035 ! ! D36 D(27,11,12,26) -164.8997 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 174.8621 -DE/DX = 0.0017 ! ! D38 D(11,12,13,25) -5.3096 -DE/DX = 0.0017 ! ! D39 D(26,12,13,14) 3.7739 -DE/DX = -0.0017 ! ! D40 D(26,12,13,25) -176.3978 -DE/DX = -0.0017 ! ! D41 D(12,13,14,15) 4.6887 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -175.249 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -175.1436 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 4.9187 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6759 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.8094 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.2624 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.2522 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.6191 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2068 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.3221 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8519 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0492 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8737 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.4687 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.3558 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.114 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9464 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.7098 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1227 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0557 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8646 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8879 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0323 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1674 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9921 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.912 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01849127 RMS(Int)= 0.00368954 Iteration 2 RMS(Cart)= 0.00017287 RMS(Int)= 0.00368898 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00368898 Iteration 1 RMS(Cart)= 0.00939842 RMS(Int)= 0.00186787 Iteration 2 RMS(Cart)= 0.00476922 RMS(Int)= 0.00208785 Iteration 3 RMS(Cart)= 0.00241623 RMS(Int)= 0.00233777 Iteration 4 RMS(Cart)= 0.00122310 RMS(Int)= 0.00248903 Iteration 5 RMS(Cart)= 0.00061887 RMS(Int)= 0.00257066 Iteration 6 RMS(Cart)= 0.00031306 RMS(Int)= 0.00261311 Iteration 7 RMS(Cart)= 0.00015835 RMS(Int)= 0.00263487 Iteration 8 RMS(Cart)= 0.00008009 RMS(Int)= 0.00264594 Iteration 9 RMS(Cart)= 0.00004051 RMS(Int)= 0.00265156 Iteration 10 RMS(Cart)= 0.00002049 RMS(Int)= 0.00265440 Iteration 11 RMS(Cart)= 0.00001036 RMS(Int)= 0.00265585 Iteration 12 RMS(Cart)= 0.00000524 RMS(Int)= 0.00265657 Iteration 13 RMS(Cart)= 0.00000265 RMS(Int)= 0.00265694 Iteration 14 RMS(Cart)= 0.00000134 RMS(Int)= 0.00265713 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00265722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983762 1.151857 -0.169636 2 6 0 1.751408 1.382637 1.184588 3 6 0 1.235928 0.374353 2.021422 4 6 0 0.954062 -0.879051 1.441339 5 6 0 1.184701 -1.109464 0.089074 6 6 0 1.702072 -0.096868 -0.725220 7 1 0 1.879915 -0.280709 -1.781240 8 1 0 0.957127 -2.084080 -0.335080 9 1 0 0.542750 -1.677503 2.052095 10 6 0 1.021173 0.674052 3.437834 11 6 0 0.632293 -0.179952 4.411702 12 6 0 0.566123 0.178786 5.815044 13 6 0 0.872641 -0.672561 6.820144 14 6 0 0.954529 -0.373293 8.250468 15 6 0 0.620730 0.880025 8.802605 16 6 0 0.724488 1.109218 10.170653 17 6 0 1.163038 0.095706 11.028890 18 6 0 1.494816 -1.152782 10.501095 19 6 0 1.389602 -1.382296 9.130952 20 1 0 1.650041 -2.357902 8.726486 21 1 0 1.834932 -1.950144 11.156775 22 1 0 1.241780 0.278837 12.097001 23 1 0 0.459183 2.083728 10.572557 24 1 0 0.269569 1.679516 8.156666 25 1 0 1.084743 -1.709495 6.556503 26 1 0 0.421469 1.236285 6.035848 27 1 0 0.519420 -1.238928 4.179690 28 1 0 1.199115 1.712926 3.718559 29 1 0 1.973421 2.358512 1.610743 30 1 0 2.383845 1.948592 -0.791360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.442234 1.408065 0.000000 4 C 2.789284 2.411828 1.409598 0.000000 5 C 2.412261 2.780626 2.436864 1.391008 0.000000 6 C 1.395470 2.416348 2.825488 2.421839 1.398607 7 H 2.158772 3.402847 3.912041 3.405911 2.160609 8 H 3.398918 3.867609 3.416830 2.146571 1.087001 9 H 3.875291 3.402629 2.165999 1.086153 2.142013 10 C 3.764135 2.472337 1.463612 2.530341 3.797613 11 C 4.958714 3.756111 2.526869 3.068442 4.455812 12 C 6.226794 4.929025 3.857260 4.516505 5.901607 13 C 7.308907 6.062637 4.925012 5.383384 6.752449 14 C 8.618791 7.324273 6.280062 6.827887 8.197761 15 C 9.079254 7.717851 6.827782 7.575863 8.955543 16 C 10.416774 9.048685 8.198266 8.955828 10.333082 17 C 11.278121 9.945484 9.012071 9.639241 11.006020 18 C 10.927714 9.658752 8.619977 9.080007 10.416728 19 C 9.657945 8.421429 7.324947 7.718362 9.048314 20 H 9.569262 8.419153 7.252213 7.466242 8.739567 21 H 11.744451 10.514700 9.445462 9.813912 11.118612 22 H 12.320028 10.979929 10.076033 10.722249 12.088050 23 H 10.889785 9.502385 8.754838 9.612601 10.982999 24 H 8.517288 7.133993 6.346536 7.218755 8.584982 25 H 7.364544 6.234035 4.993219 5.183784 6.495973 26 H 6.399681 5.032383 4.185915 5.086041 6.438104 27 H 5.174629 4.166657 2.788221 2.795888 4.146383 28 H 4.006061 2.614407 2.161806 3.458920 4.597744 29 H 2.150784 1.087763 2.156256 3.398470 3.868386 30 H 1.086919 2.150501 3.421650 3.876182 3.400709 6 7 8 9 10 6 C 0.000000 7 H 1.086556 0.000000 8 H 2.157815 2.488989 0.000000 9 H 3.399399 4.293425 2.456749 0.000000 10 C 4.288235 5.374731 4.674000 2.771097 0.000000 11 C 5.247790 6.318168 5.124759 2.796145 1.352394 12 C 6.643901 7.722740 6.564867 4.195968 2.470524 13 C 7.612615 8.669023 7.293611 4.883957 3.643550 14 C 9.011005 10.074725 8.754338 6.347469 4.925731 15 C 9.638624 10.721502 9.612303 7.219170 5.383637 16 C 11.005925 12.087790 10.982791 8.585444 6.753388 17 C 11.768039 12.835693 11.572972 9.171253 7.614377 18 C 11.277768 12.319276 10.889403 8.518648 7.311041 19 C 9.944551 10.978608 9.501857 7.135442 6.064314 20 H 9.718525 10.713537 9.092144 6.799746 6.128463 21 H 12.026391 13.045354 11.526109 9.199960 8.193330 22 H 12.835980 13.904168 12.657845 10.257488 8.670988 23 H 11.573225 12.658014 11.687391 9.314082 7.294332 24 H 9.170360 10.256591 9.313814 6.972087 4.882954 25 H 7.483659 8.496569 6.902935 4.537012 3.925740 26 H 7.009228 8.095381 7.204198 4.937121 2.724964 27 H 5.173114 6.188846 4.614002 2.172453 2.112250 28 H 4.824468 5.889469 5.559478 3.834440 1.090747 29 H 3.399888 4.298811 4.955371 4.304768 2.661286 30 H 2.157103 2.490700 4.301878 4.962200 4.622490 11 12 13 14 15 11 C 0.000000 12 C 1.449979 0.000000 13 C 2.470025 1.352395 0.000000 14 C 3.857116 2.527240 1.463589 0.000000 15 C 4.517047 3.069240 2.530639 1.409640 0.000000 16 C 5.902201 4.456693 3.797710 2.436775 1.390990 17 C 6.644159 5.248561 4.288135 2.825431 2.421900 18 C 6.226640 4.959296 3.763922 2.442301 2.789481 19 C 4.928536 3.756373 2.472004 1.408058 2.411862 20 H 4.939295 4.010755 2.660613 2.156154 3.398448 21 H 7.076434 5.888659 4.622184 3.421722 3.876372 22 H 7.723068 6.318980 5.374629 3.911982 3.405903 23 H 6.565846 5.125833 4.674257 3.416784 2.146562 24 H 4.196897 2.797021 2.771688 2.166101 1.086156 25 H 2.672898 2.093879 1.090745 2.161460 3.459175 26 H 2.165184 1.089946 2.112432 2.789164 2.796707 27 H 1.089954 2.164828 2.723516 4.184481 5.086411 28 H 2.093973 2.673858 3.926445 4.995032 5.184186 29 H 4.010959 4.940429 6.126743 7.251679 7.465827 30 H 5.888166 7.076787 8.190799 9.443980 9.812980 16 17 18 19 20 16 C 0.000000 17 C 1.398607 0.000000 18 C 2.412311 1.395481 0.000000 19 C 2.780468 2.416194 1.393211 0.000000 20 H 3.868228 3.399769 2.150731 1.087762 0.000000 21 H 3.400768 2.157151 1.086913 2.150518 2.471184 22 H 2.160541 1.086554 2.158814 3.402744 4.298772 23 H 1.087006 2.157749 3.398918 3.867457 4.955219 24 H 2.142040 3.399472 3.875499 3.402705 4.304781 25 H 4.597500 4.823601 4.004734 2.613003 2.334271 26 H 4.147841 5.175066 5.176692 4.168203 4.654793 27 H 6.437973 7.007641 6.396795 5.029192 4.817029 28 H 6.497635 7.487166 7.369025 6.237844 6.469491 29 H 8.740288 9.720005 9.570612 8.419503 8.543005 30 H 11.118622 12.026715 11.744294 10.513592 10.472524 21 22 23 24 25 21 H 0.000000 22 H 2.490826 0.000000 23 H 4.301874 2.488779 0.000000 24 H 4.962403 4.293406 2.456800 0.000000 25 H 4.667247 5.888569 5.559546 3.835417 0.000000 26 H 6.194763 6.190896 4.615334 2.171957 3.064087 27 H 7.135553 8.093778 7.205027 4.939239 2.488024 28 H 8.315612 8.500396 6.903788 4.534531 4.447468 29 H 10.474274 10.715501 9.092993 6.798033 6.465212 30 H 12.580118 13.046158 11.526543 9.198355 8.310256 26 27 28 29 30 26 H 0.000000 27 H 3.095415 0.000000 28 H 2.490332 3.063996 0.000000 29 H 4.821774 4.653512 2.336496 0.000000 30 H 7.139263 6.192552 4.668885 2.471150 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3823893 0.1459899 0.1400368 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4088149696 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003386 -0.002090 -0.000147 Rot= 1.000000 0.000109 -0.000002 0.000008 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.112237094 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013180 -0.000020710 -0.000005482 2 6 0.000001202 -0.000021816 0.000053895 3 6 -0.000041473 -0.000030649 -0.000122382 4 6 0.000016752 0.000023249 0.000002668 5 6 0.000009966 0.000009675 -0.000014848 6 6 -0.000004141 -0.000007291 0.000017426 7 1 -0.000003927 -0.000001544 0.000006162 8 1 -0.000002195 0.000007889 -0.000001503 9 1 -0.000019845 0.000020643 -0.000024894 10 6 -0.006952469 0.002165515 -0.000704883 11 6 0.007874630 -0.004340301 0.000502867 12 6 0.007830221 0.004422104 0.000217732 13 6 -0.006964290 -0.002233416 0.000062458 14 6 -0.000056130 0.000020563 0.000121752 15 6 0.000013787 -0.000015679 -0.000008386 16 6 0.000013962 -0.000013649 0.000011906 17 6 0.000000013 0.000010024 -0.000015640 18 6 0.000012283 0.000017378 0.000013643 19 6 -0.000001153 0.000026373 -0.000049189 20 1 -0.000008126 0.000004351 -0.000001024 21 1 -0.000010428 0.000014542 -0.000014433 22 1 -0.000004138 0.000001340 -0.000006566 23 1 0.000003120 -0.000005154 0.000002435 24 1 -0.000014547 -0.000018737 0.000020210 25 1 -0.000135965 -0.000058881 0.000050238 26 1 -0.000705320 0.000011558 -0.000202933 27 1 -0.000726478 -0.000020913 0.000139688 28 1 -0.000126204 0.000058282 -0.000061440 29 1 -0.000004674 -0.000007866 -0.000002367 30 1 -0.000007616 -0.000016880 0.000012888 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874630 RMS 0.001732746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007915382 RMS 0.000934952 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00157 0.01559 0.01723 0.01883 Eigenvalues --- 0.01985 0.02048 0.02072 0.02083 0.02109 Eigenvalues --- 0.02140 0.02145 0.02167 0.02170 0.02310 Eigenvalues --- 0.02323 0.02347 0.02449 0.02541 0.02569 Eigenvalues --- 0.02616 0.02680 0.02725 0.02769 0.02832 Eigenvalues --- 0.02954 0.12139 0.12249 0.12742 0.13015 Eigenvalues --- 0.13728 0.14093 0.14687 0.14977 0.15484 Eigenvalues --- 0.15740 0.15948 0.15971 0.15994 0.16019 Eigenvalues --- 0.17009 0.18152 0.19731 0.20508 0.21295 Eigenvalues --- 0.21996 0.22071 0.22423 0.22759 0.22957 Eigenvalues --- 0.24262 0.25339 0.32627 0.33716 0.34059 Eigenvalues --- 0.34845 0.34964 0.35017 0.35094 0.35122 Eigenvalues --- 0.35156 0.35181 0.35204 0.35214 0.35244 Eigenvalues --- 0.35265 0.35362 0.35443 0.35881 0.38028 Eigenvalues --- 0.38474 0.41843 0.42263 0.42473 0.42681 Eigenvalues --- 0.44670 0.45631 0.46465 0.47554 0.48628 Eigenvalues --- 0.48794 0.57150 0.579191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.12799850D-05 EMin= 1.40716544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01887951 RMS(Int)= 0.00009199 Iteration 2 RMS(Cart)= 0.00016012 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000994 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00006 0.00006 2.63294 R2 2.63706 -0.00002 0.00000 -0.00008 -0.00008 2.63698 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.66086 -0.00006 0.00000 -0.00025 -0.00025 2.66061 R5 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.66375 -0.00002 0.00000 -0.00016 -0.00016 2.66359 R7 2.76583 0.00008 0.00000 0.00083 0.00083 2.76666 R8 2.62862 -0.00001 0.00000 0.00001 0.00001 2.62863 R9 2.05253 -0.00002 0.00000 -0.00005 -0.00005 2.05248 R10 2.64298 -0.00004 0.00000 -0.00004 -0.00004 2.64294 R11 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R12 2.05329 -0.00001 0.00000 -0.00003 -0.00003 2.05326 R13 2.55566 -0.00006 0.00000 -0.00083 -0.00083 2.55482 R14 2.06121 0.00002 0.00000 0.00006 0.00006 2.06128 R15 2.74006 0.00074 0.00000 0.00328 0.00328 2.74334 R16 2.05972 0.00007 0.00000 0.00019 0.00019 2.05991 R17 2.55566 -0.00006 0.00000 -0.00083 -0.00083 2.55482 R18 2.05970 0.00006 0.00000 0.00010 0.00010 2.05980 R19 2.76578 0.00008 0.00000 0.00078 0.00078 2.76656 R20 2.06121 0.00002 0.00000 0.00002 0.00002 2.06123 R21 2.66383 -0.00002 0.00000 -0.00018 -0.00018 2.66365 R22 2.66084 -0.00006 0.00000 -0.00028 -0.00028 2.66057 R23 2.62859 -0.00001 0.00000 0.00004 0.00004 2.62863 R24 2.05254 -0.00002 0.00000 -0.00006 -0.00006 2.05248 R25 2.64298 -0.00004 0.00000 -0.00004 -0.00004 2.64294 R26 2.05414 0.00000 0.00000 -0.00003 -0.00003 2.05411 R27 2.63708 -0.00002 0.00000 -0.00014 -0.00014 2.63694 R28 2.05329 -0.00001 0.00000 -0.00001 -0.00001 2.05328 R29 2.63279 0.00000 0.00000 0.00017 0.00017 2.63296 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05390 R31 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 A1 2.09617 0.00001 0.00000 -0.00007 -0.00007 2.09610 A2 2.08972 -0.00001 0.00000 0.00013 0.00013 2.08985 A3 2.09729 0.00000 0.00000 -0.00006 -0.00006 2.09723 A4 2.11777 0.00000 0.00000 -0.00016 -0.00016 2.11761 A5 2.08905 0.00000 0.00000 0.00005 0.00005 2.08909 A6 2.07636 0.00000 0.00000 0.00011 0.00011 2.07648 A7 2.05484 0.00000 0.00000 0.00031 0.00031 2.05515 A8 2.07400 -0.00005 0.00000 0.00004 0.00004 2.07404 A9 2.15435 0.00006 0.00000 -0.00035 -0.00035 2.15400 A10 2.11087 0.00001 0.00000 -0.00015 -0.00015 2.11072 A11 2.09207 0.00000 0.00000 -0.00020 -0.00020 2.09186 A12 2.08021 -0.00001 0.00000 0.00034 0.00034 2.08055 A13 2.10297 -0.00001 0.00000 -0.00009 -0.00009 2.10288 A14 2.08649 0.00001 0.00000 0.00013 0.00013 2.08663 A15 2.09371 0.00000 0.00000 -0.00004 -0.00004 2.09367 A16 2.08374 -0.00001 0.00000 0.00015 0.00015 2.08388 A17 2.10054 0.00001 0.00000 -0.00015 -0.00015 2.10039 A18 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A19 2.22657 -0.00003 0.00000 -0.00056 -0.00056 2.22601 A20 2.00442 -0.00003 0.00000 -0.00016 -0.00016 2.00426 A21 2.05220 0.00005 0.00000 0.00072 0.00072 2.05292 A22 2.15776 0.00037 0.00000 0.00130 0.00125 2.15901 A23 2.08291 0.00079 0.00000 0.00256 0.00251 2.08542 A24 2.02825 -0.00051 0.00000 -0.00103 -0.00107 2.02718 A25 2.15700 0.00041 0.00000 0.00117 0.00112 2.15812 A26 2.02881 -0.00053 0.00000 -0.00096 -0.00101 2.02780 A27 2.08322 0.00077 0.00000 0.00260 0.00256 2.08578 A28 2.22720 -0.00007 0.00000 -0.00042 -0.00042 2.22678 A29 2.05205 0.00008 0.00000 0.00069 0.00069 2.05274 A30 2.00393 -0.00001 0.00000 -0.00027 -0.00027 2.00366 A31 2.15476 0.00002 0.00000 0.00000 0.00000 2.15476 A32 2.07358 -0.00002 0.00000 -0.00005 -0.00005 2.07353 A33 2.05484 0.00000 0.00000 0.00005 0.00005 2.05489 A34 2.11071 0.00001 0.00000 -0.00006 -0.00006 2.11064 A35 2.09217 0.00000 0.00000 0.00002 0.00002 2.09219 A36 2.08028 -0.00001 0.00000 0.00004 0.00004 2.08032 A37 2.10308 0.00000 0.00000 0.00008 0.00008 2.10317 A38 2.08650 0.00001 0.00000 -0.00001 -0.00001 2.08649 A39 2.09360 0.00000 0.00000 -0.00008 -0.00008 2.09352 A40 2.08379 -0.00001 0.00000 -0.00008 -0.00008 2.08371 A41 2.09880 0.00000 0.00000 0.00014 0.00014 2.09894 A42 2.10059 0.00001 0.00000 -0.00006 -0.00006 2.10053 A43 2.09599 0.00001 0.00000 -0.00003 -0.00003 2.09596 A44 2.09736 0.00000 0.00000 -0.00009 -0.00009 2.09727 A45 2.08983 -0.00001 0.00000 0.00012 0.00012 2.08995 A46 2.11794 0.00000 0.00000 0.00003 0.00003 2.11797 A47 2.07621 0.00000 0.00000 0.00001 0.00001 2.07622 A48 2.08903 0.00001 0.00000 -0.00004 -0.00004 2.08899 D1 0.00316 0.00000 0.00000 0.00028 0.00028 0.00344 D2 3.14155 0.00000 0.00000 -0.00016 -0.00016 3.14139 D3 -3.13990 0.00000 0.00000 0.00016 0.00016 -3.13974 D4 -0.00151 0.00000 0.00000 -0.00027 -0.00027 -0.00179 D5 0.00116 0.00000 0.00000 0.00037 0.00037 0.00153 D6 3.13953 0.00000 0.00000 -0.00011 -0.00011 3.13942 D7 -3.13896 0.00000 0.00000 0.00048 0.00048 -3.13848 D8 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D9 -0.00620 -0.00001 0.00000 -0.00089 -0.00089 -0.00709 D10 3.13476 -0.00002 0.00000 -0.00130 -0.00130 3.13345 D11 3.13858 0.00000 0.00000 -0.00045 -0.00045 3.13812 D12 -0.00365 -0.00001 0.00000 -0.00087 -0.00087 -0.00452 D13 0.00509 0.00000 0.00000 0.00087 0.00087 0.00596 D14 -3.12717 0.00001 0.00000 0.00199 0.00199 -3.12518 D15 -3.13583 0.00001 0.00000 0.00130 0.00130 -3.13453 D16 0.01509 0.00002 0.00000 0.00243 0.00243 0.01752 D17 -3.04923 0.00001 0.00000 0.01195 0.01195 -3.03728 D18 0.09466 0.00007 0.00000 0.01156 0.01156 0.10622 D19 0.09169 0.00000 0.00000 0.01151 0.01151 0.10320 D20 -3.04761 0.00006 0.00000 0.01112 0.01112 -3.03649 D21 -0.00097 0.00000 0.00000 -0.00025 -0.00025 -0.00121 D22 -3.13933 0.00000 0.00000 0.00024 0.00024 -3.13910 D23 3.13135 -0.00001 0.00000 -0.00136 -0.00137 3.12999 D24 -0.00701 -0.00001 0.00000 -0.00088 -0.00088 -0.00790 D25 -0.00224 0.00000 0.00000 -0.00038 -0.00038 -0.00262 D26 -3.14062 0.00000 0.00000 0.00010 0.00010 -3.14052 D27 3.13612 0.00000 0.00000 -0.00087 -0.00087 3.13525 D28 -0.00226 0.00000 0.00000 -0.00039 -0.00039 -0.00265 D29 3.03633 0.00210 0.00000 0.00825 0.00826 3.04459 D30 0.08245 -0.00211 0.00000 -0.01011 -0.01012 0.07232 D31 -0.10762 0.00204 0.00000 0.00865 0.00866 -0.09896 D32 -3.06150 -0.00218 0.00000 -0.00971 -0.00972 -3.07122 D33 -2.51328 -0.00792 0.00000 0.00000 0.00000 -2.51327 D34 0.44673 -0.00370 0.00000 0.01808 0.01808 0.46481 D35 0.44599 -0.00370 0.00000 0.01818 0.01817 0.46417 D36 -2.87718 0.00052 0.00000 0.03626 0.03625 -2.84094 D37 3.03618 0.00210 0.00000 0.00770 0.00771 3.04389 D38 -0.10847 0.00203 0.00000 0.00773 0.00774 -0.10073 D39 0.08152 -0.00212 0.00000 -0.01056 -0.01057 0.07094 D40 -3.06313 -0.00218 0.00000 -0.01053 -0.01054 -3.07367 D41 0.08126 0.00000 0.00000 0.00758 0.00758 0.08885 D42 -3.05922 0.00001 0.00000 0.00831 0.00831 -3.05090 D43 -3.05735 0.00006 0.00000 0.00755 0.00755 -3.04980 D44 0.08536 0.00007 0.00000 0.00828 0.00828 0.09364 D45 -3.13595 0.00002 0.00000 0.00128 0.00128 -3.13467 D46 0.01407 0.00002 0.00000 0.00186 0.00186 0.01593 D47 0.00454 0.00000 0.00000 0.00056 0.00056 0.00509 D48 -3.12863 0.00001 0.00000 0.00114 0.00114 -3.12749 D49 3.13496 -0.00002 0.00000 -0.00127 -0.00127 3.13369 D50 -0.00361 -0.00001 0.00000 -0.00069 -0.00069 -0.00430 D51 -0.00558 -0.00001 0.00000 -0.00058 -0.00058 -0.00617 D52 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D53 -0.00085 0.00000 0.00000 -0.00020 -0.00020 -0.00104 D54 -3.13940 0.00000 0.00000 0.00011 0.00011 -3.13929 D55 3.13238 -0.00001 0.00000 -0.00077 -0.00077 3.13160 D56 -0.00618 0.00000 0.00000 -0.00047 -0.00047 -0.00665 D57 -0.00198 0.00000 0.00000 -0.00016 -0.00016 -0.00213 D58 -3.14067 0.00000 0.00000 0.00012 0.00012 -3.14055 D59 3.13657 0.00000 0.00000 -0.00046 -0.00046 3.13611 D60 -0.00213 0.00000 0.00000 -0.00018 -0.00018 -0.00231 D61 0.00096 0.00000 0.00000 0.00013 0.00013 0.00109 D62 -3.13924 0.00000 0.00000 0.00021 0.00021 -3.13903 D63 3.13965 0.00000 0.00000 -0.00015 -0.00015 3.13950 D64 -0.00055 0.00000 0.00000 -0.00007 -0.00007 -0.00062 D65 0.00291 0.00001 0.00000 0.00025 0.00025 0.00316 D66 3.14146 0.00000 0.00000 -0.00034 -0.00034 3.14112 D67 -3.14007 0.00000 0.00000 0.00017 0.00017 -3.13990 D68 -0.00152 0.00000 0.00000 -0.00042 -0.00042 -0.00194 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.076581 0.001800 NO RMS Displacement 0.018888 0.001200 NO Predicted change in Energy=-2.590723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994893 1.145745 -0.171895 2 6 0 1.769045 1.376920 1.183395 3 6 0 1.240103 0.374642 2.018819 4 6 0 0.936795 -0.872613 1.436507 5 6 0 1.160913 -1.103399 0.083205 6 6 0 1.692625 -0.097134 -0.729664 7 1 0 1.865261 -0.281111 -1.786509 8 1 0 0.916602 -2.073037 -0.343002 9 1 0 0.512939 -1.665228 2.046241 10 6 0 1.034429 0.673600 3.437187 11 6 0 0.647241 -0.180183 4.411312 12 6 0 0.580080 0.178026 5.816535 13 6 0 0.887512 -0.672014 6.821869 14 6 0 0.959307 -0.373335 8.253281 15 6 0 0.604587 0.874026 8.805617 16 6 0 0.700989 1.103378 10.174198 17 6 0 1.152579 0.095906 11.032747 18 6 0 1.504721 -1.146811 10.504718 19 6 0 1.406830 -1.376494 9.133968 20 1 0 1.683473 -2.347517 8.729282 21 1 0 1.854957 -1.939519 11.160657 22 1 0 1.225422 0.279032 12.101275 23 1 0 0.419400 2.073194 10.576331 24 1 0 0.242365 1.668425 8.159554 25 1 0 1.109007 -1.707136 6.558785 26 1 0 0.415977 1.232875 6.036683 27 1 0 0.518601 -1.237252 4.178338 28 1 0 1.218933 1.711308 3.718120 29 1 0 2.007227 2.348141 1.611402 30 1 0 2.405865 1.937565 -0.792755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393291 0.000000 3 C 2.442034 1.407932 0.000000 4 C 2.789318 2.411867 1.409514 0.000000 5 C 2.412311 2.780688 2.436694 1.391013 0.000000 6 C 1.395428 2.416293 2.825156 2.421764 1.398586 7 H 2.158634 3.402742 3.911694 3.405841 2.160576 8 H 3.398904 3.867655 3.416722 2.146644 1.086986 9 H 3.875291 3.402495 2.165777 1.086126 2.142203 10 C 3.764423 2.472630 1.464052 2.530421 3.797752 11 C 4.957826 3.755325 2.526528 3.068024 4.455188 12 C 6.228922 4.931224 3.859655 4.518377 5.903430 13 C 7.310490 6.063631 4.928397 5.389323 6.757991 14 C 8.623435 7.328189 6.285446 6.835071 8.205107 15 C 9.088591 7.727039 6.834756 7.580561 8.961037 16 C 10.426774 9.058152 8.205603 8.961440 10.339707 17 C 11.285196 9.951420 9.018661 9.647405 11.015029 18 C 10.930971 9.660546 8.625273 9.090115 10.427273 19 C 9.659534 8.421645 7.329368 7.728244 9.058222 20 H 9.567173 8.415412 7.255139 7.477796 8.750745 21 H 11.745857 10.514366 9.450216 9.825498 11.130621 22 H 12.327772 10.986400 10.082920 10.730651 12.097491 23 H 10.902601 9.514914 8.762971 9.616750 10.988462 24 H 8.529805 7.147203 6.354367 7.220697 8.588024 25 H 7.363815 6.232325 4.996227 5.192670 6.503871 26 H 6.406794 5.040431 4.190344 5.085859 6.438712 27 H 5.175194 4.167396 2.789676 2.797407 4.147360 28 H 4.006768 2.615200 2.162117 3.458614 4.597668 29 H 2.150826 1.087745 2.156192 3.398480 3.868431 30 H 1.086896 2.150588 3.421501 3.876193 3.400687 6 7 8 9 10 6 C 0.000000 7 H 1.086541 0.000000 8 H 2.157757 2.488908 0.000000 9 H 3.399445 4.293544 2.457180 0.000000 10 C 4.288345 5.374826 4.674156 2.770704 0.000000 11 C 5.246843 6.317179 5.124350 2.795883 1.351954 12 C 6.645765 7.724556 6.566615 4.197286 2.472513 13 C 7.616058 8.672541 7.300623 4.892178 3.645317 14 C 9.017058 10.081004 8.762813 6.355752 4.929145 15 C 9.646168 10.729248 9.616640 7.221176 5.389339 16 C 11.014481 12.096729 10.988522 8.588611 6.758935 17 C 11.776384 12.844585 11.583077 9.179762 7.618413 18 C 11.284878 12.326949 10.903064 8.532188 7.313348 19 C 9.950361 10.984846 9.515171 7.149706 6.065879 20 H 9.722961 10.718439 9.108774 6.818996 6.128187 21 H 12.033306 13.052950 11.542639 9.216769 8.194732 22 H 12.844951 13.913795 12.668371 10.266036 8.675170 23 H 11.582615 12.667797 11.690607 9.313807 7.300993 24 H 9.178161 10.264436 9.313785 6.968432 4.890581 25 H 7.486936 8.499965 6.914157 4.551935 3.926556 26 H 7.013003 8.099069 7.202782 4.932752 2.729954 27 H 5.173653 6.189272 4.615134 2.174634 2.113466 28 H 4.824690 5.889687 5.559262 3.833355 1.090781 29 H 3.399843 4.298711 4.955398 4.304545 2.661562 30 H 2.157009 2.490447 4.301757 4.962175 4.622862 11 12 13 14 15 11 C 0.000000 12 C 1.451714 0.000000 13 C 2.471925 1.351954 0.000000 14 C 3.859458 2.526963 1.464002 0.000000 15 C 4.519191 3.069142 2.530918 1.409543 0.000000 16 C 5.904343 4.456470 3.798015 2.436665 1.391010 17 C 6.646426 5.248177 4.288526 2.825415 2.421957 18 C 6.228903 4.958751 3.764274 2.442276 2.789439 19 C 4.930681 3.755717 2.472203 1.407911 2.411690 20 H 4.941252 4.009980 2.660655 2.156012 3.398259 21 H 7.078664 5.888034 4.622510 3.421689 3.876297 22 H 7.725328 6.318594 5.375016 3.911963 3.405997 23 H 6.567882 5.125734 4.674536 3.416660 2.146561 24 H 4.198879 2.797334 2.771871 2.166004 1.086127 25 H 2.675155 2.093928 1.090757 2.161655 3.459060 26 H 2.166113 1.090002 2.113638 2.790775 2.798453 27 H 1.090055 2.165751 2.728341 4.188763 5.086905 28 H 2.094060 2.676272 3.927254 4.998082 5.192406 29 H 4.010172 4.942599 6.125688 7.253904 7.476439 30 H 5.887268 7.078995 8.191324 9.447939 9.823668 16 17 18 19 20 16 C 0.000000 17 C 1.398585 0.000000 18 C 2.412173 1.395408 0.000000 19 C 2.780298 2.416188 1.393302 0.000000 20 H 3.868040 3.399723 2.150772 1.087745 0.000000 21 H 3.400583 2.157001 1.086879 2.150646 2.471326 22 H 2.160602 1.086551 2.158710 3.402731 4.298710 23 H 1.086989 2.157668 3.398747 3.867270 4.955013 24 H 2.142057 3.399492 3.875421 3.402498 4.304552 25 H 4.597465 4.823815 4.005114 2.613349 2.334771 26 H 4.149341 5.176479 5.177993 4.169385 4.655732 27 H 6.439111 7.011573 6.403413 5.036528 4.827080 28 H 6.505289 7.491174 7.369425 6.237086 6.465415 29 H 8.750838 9.724439 9.568608 8.415603 8.533359 30 H 11.129983 12.033491 11.745566 10.512891 10.466755 21 22 23 24 25 21 H 0.000000 22 H 2.490591 0.000000 23 H 4.301642 2.488803 0.000000 24 H 4.962291 4.293481 2.456826 0.000000 25 H 4.667726 5.888769 5.559418 3.835093 0.000000 26 H 6.195955 6.192277 4.616769 2.174034 3.065379 27 H 7.143654 8.097632 7.204388 4.936531 2.497178 28 H 8.314109 8.504630 6.914136 4.547731 4.446034 29 H 10.468786 10.720534 9.108608 6.815793 6.459773 30 H 12.578526 13.053742 11.542121 9.213956 8.307275 26 27 28 29 30 26 H 0.000000 27 H 3.092816 0.000000 28 H 2.499874 3.065334 0.000000 29 H 4.833115 4.654052 2.337782 0.000000 30 H 7.148249 6.192979 4.669903 2.471327 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914253 0.1457394 0.1399043 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2437123462 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001716 0.000031 0.000097 Rot= 1.000000 0.000005 -0.000006 0.000033 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.112263437 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001256 -0.000011421 0.000013552 2 6 -0.000008037 -0.000007051 0.000008296 3 6 -0.000018879 -0.000031323 0.000066868 4 6 0.000008502 0.000057783 -0.000003298 5 6 0.000003811 0.000011434 -0.000025056 6 6 -0.000006232 -0.000014424 -0.000008108 7 1 -0.000004670 -0.000012956 -0.000006043 8 1 -0.000002661 -0.000004404 0.000000536 9 1 0.000004541 -0.000016737 -0.000019226 10 6 -0.006755732 0.002139859 -0.000880144 11 6 0.006771559 -0.004298075 0.001285624 12 6 0.006834325 0.004369304 -0.000668495 13 6 -0.006789567 -0.002213166 0.000261270 14 6 -0.000018998 0.000021711 -0.000007707 15 6 0.000004632 -0.000003385 0.000012093 16 6 -0.000006659 0.000013975 0.000020647 17 6 -0.000002258 0.000020385 -0.000024226 18 6 -0.000008073 -0.000018554 -0.000048213 19 6 0.000015720 -0.000022665 0.000030775 20 1 -0.000003183 -0.000008697 -0.000000841 21 1 0.000000137 -0.000013120 -0.000015626 22 1 -0.000003785 0.000016503 -0.000007427 23 1 -0.000002879 0.000009076 0.000002310 24 1 0.000004810 -0.000000550 -0.000007148 25 1 0.000010711 0.000009717 -0.000022244 26 1 -0.000012175 0.000026039 -0.000047523 27 1 -0.000022363 0.000004199 0.000052154 28 1 0.000003823 -0.000020644 0.000014256 29 1 0.000002355 -0.000000842 0.000009724 30 1 0.000002482 -0.000001969 0.000013220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006834325 RMS 0.001613526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007490430 RMS 0.000879690 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-05 DEPred=-2.59D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 9.9379D-01 1.7756D-01 Trust test= 1.02D+00 RLast= 5.92D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00157 0.01517 0.01724 0.01882 Eigenvalues --- 0.01984 0.02049 0.02072 0.02080 0.02109 Eigenvalues --- 0.02140 0.02144 0.02166 0.02170 0.02310 Eigenvalues --- 0.02324 0.02348 0.02446 0.02541 0.02570 Eigenvalues --- 0.02615 0.02696 0.02724 0.02769 0.02836 Eigenvalues --- 0.02951 0.12153 0.12222 0.12746 0.13023 Eigenvalues --- 0.13725 0.14128 0.14688 0.14971 0.15475 Eigenvalues --- 0.15740 0.15948 0.15971 0.15992 0.16019 Eigenvalues --- 0.17019 0.18165 0.19737 0.20514 0.21292 Eigenvalues --- 0.21997 0.22071 0.22427 0.22746 0.22972 Eigenvalues --- 0.24263 0.25340 0.32605 0.33730 0.34058 Eigenvalues --- 0.34843 0.34962 0.35017 0.35094 0.35122 Eigenvalues --- 0.35156 0.35181 0.35203 0.35214 0.35242 Eigenvalues --- 0.35265 0.35368 0.35442 0.35874 0.37985 Eigenvalues --- 0.38459 0.41843 0.42263 0.42472 0.42685 Eigenvalues --- 0.44669 0.45631 0.46466 0.47555 0.48626 Eigenvalues --- 0.48796 0.57150 0.579491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.69411800D-07 EMin= 1.41211921D-03 Quartic linear search produced a step of 0.02798. Iteration 1 RMS(Cart)= 0.00134560 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00000 0.00000 -0.00001 -0.00001 2.63293 R2 2.63698 0.00001 0.00000 0.00002 0.00002 2.63700 R3 2.05394 -0.00001 0.00000 -0.00001 -0.00002 2.05392 R4 2.66061 -0.00003 -0.00001 0.00000 -0.00001 2.66060 R5 2.05554 0.00000 0.00000 0.00001 0.00001 2.05555 R6 2.66359 0.00000 0.00000 -0.00005 -0.00005 2.66354 R7 2.76666 -0.00005 0.00002 -0.00017 -0.00015 2.76651 R8 2.62863 0.00002 0.00000 0.00003 0.00003 2.62867 R9 2.05248 0.00000 0.00000 0.00001 0.00001 2.05249 R10 2.64294 -0.00003 0.00000 -0.00004 -0.00005 2.64290 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05411 R12 2.05326 0.00001 0.00000 0.00002 0.00001 2.05328 R13 2.55482 -0.00003 -0.00002 -0.00006 -0.00008 2.55475 R14 2.06128 -0.00002 0.00000 -0.00005 -0.00004 2.06123 R15 2.74334 0.00004 0.00009 0.00013 0.00022 2.74356 R16 2.05991 -0.00001 0.00001 -0.00003 -0.00002 2.05988 R17 2.55482 -0.00002 -0.00002 -0.00003 -0.00005 2.55477 R18 2.05980 0.00002 0.00000 0.00005 0.00005 2.05985 R19 2.76656 -0.00004 0.00002 -0.00008 -0.00006 2.76650 R20 2.06123 0.00000 0.00000 -0.00002 -0.00001 2.06122 R21 2.66365 0.00000 -0.00001 0.00000 0.00000 2.66365 R22 2.66057 0.00000 -0.00001 0.00000 0.00000 2.66056 R23 2.62863 -0.00002 0.00000 -0.00003 -0.00003 2.62860 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R25 2.64294 -0.00002 0.00000 -0.00003 -0.00003 2.64291 R26 2.05411 0.00001 0.00000 0.00003 0.00003 2.05414 R27 2.63694 0.00005 0.00000 0.00008 0.00008 2.63702 R28 2.05328 0.00000 0.00000 -0.00001 -0.00001 2.05327 R29 2.63296 -0.00005 0.00000 -0.00009 -0.00009 2.63287 R30 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 0.00001 0.00000 0.00001 0.00001 2.05555 A1 2.09610 0.00002 0.00000 0.00006 0.00005 2.09616 A2 2.08985 -0.00002 0.00000 -0.00010 -0.00009 2.08976 A3 2.09723 0.00000 0.00000 0.00004 0.00004 2.09727 A4 2.11761 0.00001 0.00000 0.00007 0.00006 2.11767 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07648 -0.00001 0.00000 -0.00006 -0.00006 2.07642 A7 2.05515 -0.00002 0.00001 -0.00013 -0.00013 2.05502 A8 2.07404 -0.00006 0.00000 -0.00024 -0.00024 2.07380 A9 2.15400 0.00009 -0.00001 0.00037 0.00036 2.15436 A10 2.11072 0.00002 0.00000 0.00009 0.00009 2.11081 A11 2.09186 0.00002 -0.00001 0.00014 0.00013 2.09200 A12 2.08055 -0.00004 0.00001 -0.00023 -0.00022 2.08034 A13 2.10288 0.00000 0.00000 0.00004 0.00003 2.10292 A14 2.08663 0.00000 0.00000 -0.00005 -0.00004 2.08658 A15 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A16 2.08388 -0.00002 0.00000 -0.00011 -0.00011 2.08377 A17 2.10039 0.00002 0.00000 0.00013 0.00012 2.10052 A18 2.09891 0.00000 0.00000 -0.00001 -0.00001 2.09889 A19 2.22601 0.00004 -0.00002 0.00025 0.00023 2.22624 A20 2.00426 0.00000 0.00000 0.00001 0.00000 2.00426 A21 2.05292 -0.00004 0.00002 -0.00025 -0.00023 2.05268 A22 2.15901 0.00010 0.00004 -0.00040 -0.00037 2.15864 A23 2.08542 0.00060 0.00007 0.00053 0.00060 2.08602 A24 2.02718 -0.00018 -0.00003 -0.00013 -0.00017 2.02701 A25 2.15812 0.00018 0.00003 0.00012 0.00015 2.15828 A26 2.02780 -0.00022 -0.00003 -0.00042 -0.00045 2.02735 A27 2.08578 0.00056 0.00007 0.00033 0.00040 2.08618 A28 2.22678 -0.00005 -0.00001 -0.00026 -0.00027 2.22651 A29 2.05274 0.00000 0.00002 -0.00004 -0.00002 2.05271 A30 2.00366 0.00005 -0.00001 0.00030 0.00029 2.00396 A31 2.15476 -0.00003 0.00000 -0.00012 -0.00012 2.15463 A32 2.07353 0.00000 0.00000 0.00001 0.00001 2.07355 A33 2.05489 0.00003 0.00000 0.00011 0.00011 2.05501 A34 2.11064 0.00001 0.00000 0.00001 0.00001 2.11066 A35 2.09219 -0.00001 0.00000 -0.00009 -0.00009 2.09210 A36 2.08032 0.00000 0.00000 0.00008 0.00008 2.08040 A37 2.10317 -0.00003 0.00000 -0.00012 -0.00012 2.10305 A38 2.08649 0.00001 0.00000 0.00007 0.00007 2.08656 A39 2.09352 0.00002 0.00000 0.00005 0.00005 2.09357 A40 2.08371 0.00002 0.00000 0.00009 0.00009 2.08380 A41 2.09894 -0.00003 0.00000 -0.00015 -0.00015 2.09879 A42 2.10053 0.00001 0.00000 0.00006 0.00006 2.10059 A43 2.09596 0.00001 0.00000 0.00002 0.00002 2.09598 A44 2.09727 0.00002 0.00000 0.00010 0.00010 2.09736 A45 2.08995 -0.00002 0.00000 -0.00012 -0.00011 2.08984 A46 2.11797 -0.00003 0.00000 -0.00012 -0.00012 2.11785 A47 2.07622 0.00002 0.00000 0.00007 0.00007 2.07629 A48 2.08899 0.00001 0.00000 0.00005 0.00004 2.08903 D1 0.00344 0.00000 0.00001 0.00004 0.00005 0.00348 D2 3.14139 0.00000 0.00000 0.00009 0.00008 3.14147 D3 -3.13974 0.00000 0.00000 0.00000 0.00001 -3.13973 D4 -0.00179 0.00000 -0.00001 0.00005 0.00004 -0.00174 D5 0.00153 0.00000 0.00001 -0.00017 -0.00016 0.00136 D6 3.13942 0.00000 0.00000 -0.00003 -0.00003 3.13939 D7 -3.13848 0.00000 0.00001 -0.00014 -0.00012 -3.13860 D8 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D9 -0.00709 0.00000 -0.00002 0.00016 0.00013 -0.00696 D10 3.13345 0.00000 -0.00004 0.00026 0.00022 3.13367 D11 3.13812 0.00000 -0.00001 0.00011 0.00010 3.13822 D12 -0.00452 0.00000 -0.00002 0.00021 0.00019 -0.00433 D13 0.00596 0.00000 0.00002 -0.00022 -0.00019 0.00577 D14 -3.12518 0.00000 0.00006 -0.00048 -0.00042 -3.12560 D15 -3.13453 0.00000 0.00004 -0.00032 -0.00029 -3.13482 D16 0.01752 -0.00001 0.00007 -0.00059 -0.00052 0.01700 D17 -3.03728 0.00000 0.00033 -0.00216 -0.00182 -3.03910 D18 0.10622 0.00000 0.00032 -0.00200 -0.00168 0.10454 D19 0.10320 0.00000 0.00032 -0.00205 -0.00173 0.10147 D20 -3.03649 0.00000 0.00031 -0.00190 -0.00159 -3.03807 D21 -0.00121 0.00000 -0.00001 0.00009 0.00008 -0.00113 D22 -3.13910 0.00000 0.00001 -0.00005 -0.00004 -3.13914 D23 3.12999 0.00000 -0.00004 0.00035 0.00031 3.13030 D24 -0.00790 0.00000 -0.00002 0.00021 0.00019 -0.00771 D25 -0.00262 0.00000 -0.00001 0.00011 0.00010 -0.00252 D26 -3.14052 0.00000 0.00000 -0.00004 -0.00003 -3.14056 D27 3.13525 0.00000 -0.00002 0.00025 0.00022 3.13547 D28 -0.00265 0.00000 -0.00001 0.00010 0.00009 -0.00256 D29 3.04459 0.00188 0.00023 0.00016 0.00039 3.04498 D30 0.07232 -0.00187 -0.00028 0.00023 -0.00006 0.07227 D31 -0.09896 0.00188 0.00024 0.00000 0.00025 -0.09871 D32 -3.07122 -0.00187 -0.00027 0.00007 -0.00021 -3.07143 D33 -2.51327 -0.00749 0.00000 0.00000 0.00000 -2.51327 D34 0.46481 -0.00378 0.00051 0.00026 0.00076 0.46557 D35 0.46417 -0.00378 0.00051 0.00000 0.00051 0.46467 D36 -2.84094 -0.00007 0.00101 0.00026 0.00127 -2.83967 D37 3.04389 0.00189 0.00022 0.00070 0.00091 3.04480 D38 -0.10073 0.00189 0.00022 0.00089 0.00111 -0.09962 D39 0.07094 -0.00186 -0.00030 0.00050 0.00020 0.07114 D40 -3.07367 -0.00186 -0.00029 0.00069 0.00039 -3.07328 D41 0.08885 0.00000 0.00021 0.00076 0.00097 0.08981 D42 -3.05090 0.00000 0.00023 0.00065 0.00088 -3.05002 D43 -3.04980 0.00000 0.00021 0.00057 0.00078 -3.04902 D44 0.09364 0.00000 0.00023 0.00046 0.00069 0.09433 D45 -3.13467 0.00000 0.00004 -0.00008 -0.00004 -3.13472 D46 0.01593 0.00000 0.00005 -0.00003 0.00002 0.01595 D47 0.00509 0.00000 0.00002 0.00003 0.00005 0.00514 D48 -3.12749 0.00000 0.00003 0.00007 0.00011 -3.12738 D49 3.13369 0.00000 -0.00004 0.00005 0.00001 3.13370 D50 -0.00430 0.00000 -0.00002 0.00000 -0.00002 -0.00432 D51 -0.00617 0.00000 -0.00002 -0.00005 -0.00007 -0.00623 D52 3.13903 0.00000 0.00000 -0.00010 -0.00010 3.13893 D53 -0.00104 0.00000 -0.00001 0.00005 0.00004 -0.00100 D54 -3.13929 0.00000 0.00000 0.00002 0.00003 -3.13927 D55 3.13160 0.00000 -0.00002 0.00000 -0.00002 3.13158 D56 -0.00665 0.00000 -0.00001 -0.00002 -0.00003 -0.00668 D57 -0.00213 0.00000 0.00000 -0.00010 -0.00011 -0.00224 D58 -3.14055 0.00000 0.00000 -0.00005 -0.00004 -3.14059 D59 3.13611 0.00000 -0.00001 -0.00008 -0.00009 3.13601 D60 -0.00231 0.00000 0.00000 -0.00002 -0.00003 -0.00233 D61 0.00109 0.00000 0.00000 0.00008 0.00008 0.00117 D62 -3.13903 0.00000 0.00001 0.00005 0.00005 -3.13898 D63 3.13950 0.00000 0.00000 0.00002 0.00002 3.13952 D64 -0.00062 0.00000 0.00000 -0.00001 -0.00002 -0.00064 D65 0.00316 0.00000 0.00001 0.00000 0.00000 0.00316 D66 3.14112 0.00000 -0.00001 0.00005 0.00004 3.14115 D67 -3.13990 0.00000 0.00000 0.00003 0.00004 -3.13987 D68 -0.00194 0.00000 -0.00001 0.00008 0.00007 -0.00187 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006525 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-2.164980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993937 1.146444 -0.171894 2 6 0 1.769135 1.376714 1.183720 3 6 0 1.240871 0.373926 2.018952 4 6 0 0.937327 -0.872948 1.436012 5 6 0 1.160324 -1.102838 0.082353 6 6 0 1.691237 -0.096039 -0.730336 7 1 0 1.863006 -0.279375 -1.787441 8 1 0 0.915840 -2.072280 -0.344210 9 1 0 0.514328 -1.666243 2.045467 10 6 0 1.036192 0.672416 3.437483 11 6 0 0.647934 -0.181008 4.411440 12 6 0 0.581653 0.177503 5.816749 13 6 0 0.888037 -0.672699 6.822229 14 6 0 0.959441 -0.373620 8.253544 15 6 0 0.604326 0.873889 8.805293 16 6 0 0.700257 1.103795 10.173800 17 6 0 1.151822 0.096672 11.032745 18 6 0 1.504282 -1.146242 10.505278 19 6 0 1.406836 -1.376476 9.134638 20 1 0 1.683679 -2.347628 8.730379 21 1 0 1.854461 -1.938711 11.161538 22 1 0 1.224322 0.280275 12.101208 23 1 0 0.418355 2.073699 10.575538 24 1 0 0.242117 1.667897 8.158744 25 1 0 1.108984 -1.707957 6.559251 26 1 0 0.418411 1.232631 6.036327 27 1 0 0.517168 -1.237871 4.178768 28 1 0 1.222386 1.709665 3.718906 29 1 0 2.007595 2.347671 1.612177 30 1 0 2.404414 1.938740 -0.792459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393287 0.000000 3 C 2.442069 1.407928 0.000000 4 C 2.789216 2.411749 1.409487 0.000000 5 C 2.412223 2.780618 2.436747 1.391031 0.000000 6 C 1.395439 2.416336 2.825293 2.421782 1.398562 7 H 2.158725 3.402828 3.911839 3.405856 2.160552 8 H 3.398848 3.867589 3.416739 2.146636 1.086990 9 H 3.875195 3.402460 2.165838 1.086131 2.142090 10 C 3.764250 2.472385 1.463974 2.530575 3.797872 11 C 4.957903 3.755232 2.526563 3.068502 4.455705 12 C 6.228743 4.930839 3.859586 4.518939 5.904017 13 C 7.310955 6.063762 4.928629 5.390164 6.759074 14 C 8.623734 7.328143 6.285552 6.835830 8.206124 15 C 9.088190 7.726448 6.834440 7.580808 8.961376 16 C 10.426352 9.057512 8.205273 8.961733 10.340125 17 C 11.285173 9.951024 9.018495 9.647977 11.015896 18 C 10.931522 9.660585 8.625429 9.091080 10.428689 19 C 9.660298 8.421901 7.329695 7.729348 9.059774 20 H 9.568452 8.416062 7.255769 7.479273 8.752814 21 H 11.746672 10.514569 9.450484 9.826640 11.132333 22 H 12.327675 10.985924 10.082704 10.731202 12.098345 23 H 10.901815 9.514023 8.762472 9.616809 10.988532 24 H 8.528793 7.146155 6.353653 7.220411 8.587675 25 H 7.364718 6.232763 4.996593 5.193678 6.505306 26 H 6.405600 5.039147 4.189643 5.085827 6.438528 27 H 5.176298 4.168187 2.790419 2.798645 4.148794 28 H 4.006349 2.614757 2.162032 3.458721 4.597666 29 H 2.150824 1.087748 2.156155 3.398367 3.868364 30 H 1.086888 2.150521 3.421478 3.876083 3.400625 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.157744 2.488885 0.000000 9 H 3.399373 4.293428 2.456957 0.000000 10 C 4.288394 5.374882 4.674296 2.771168 0.000000 11 C 5.247243 6.317610 5.124929 2.796712 1.351913 12 C 6.646076 7.724915 6.567391 4.198392 2.472337 13 C 7.617014 8.673620 7.301880 4.893286 3.645242 14 C 9.017909 10.081999 8.764059 6.356825 4.928948 15 C 9.646262 10.729413 9.617191 7.221885 5.388923 16 C 11.014619 12.096960 10.989198 8.589381 6.758469 17 C 11.777019 12.845403 11.584263 9.180710 7.617930 18 C 11.286138 12.328467 10.904825 8.533394 7.313026 19 C 9.951789 10.986516 9.517026 7.151005 6.065716 20 H 9.724960 10.720745 9.111178 6.820537 6.128185 21 H 12.034897 13.054866 11.544743 9.218077 8.194423 22 H 12.845549 13.914585 12.669574 10.266983 8.674635 23 H 11.582348 12.667566 11.690917 9.314424 7.300490 24 H 9.177535 10.263807 9.313595 6.968697 4.889973 25 H 7.488350 8.501569 6.915766 4.552977 3.926437 26 H 7.012359 8.098417 7.202855 4.933521 2.729374 27 H 5.175086 6.190770 4.616547 2.175886 2.113784 28 H 4.824535 5.889527 5.559315 3.833861 1.090757 29 H 3.399878 4.298800 4.955335 4.304543 2.661174 30 H 2.157037 2.490611 4.301751 4.962072 4.622556 11 12 13 14 15 11 C 0.000000 12 C 1.451832 0.000000 13 C 2.472107 1.351927 0.000000 14 C 3.859521 2.526743 1.463970 0.000000 15 C 4.518922 3.068691 2.530804 1.409543 0.000000 16 C 5.904087 4.456005 3.797923 2.436660 1.390996 17 C 6.646254 5.247689 4.288351 2.825269 2.421851 18 C 6.228954 4.958412 3.764153 2.442152 2.789409 19 C 4.930890 3.755551 2.472183 1.407910 2.411770 20 H 4.941685 4.009986 2.660727 2.156062 3.398351 21 H 7.078774 5.887713 4.622376 3.421549 3.876267 22 H 7.725123 6.318070 5.374836 3.911810 3.405851 23 H 6.567535 5.125261 4.674466 3.416694 2.146601 24 H 4.198264 2.796695 2.771620 2.165948 1.086126 25 H 2.675301 2.093883 1.090749 2.161816 3.459092 26 H 2.165944 1.090027 2.113877 2.790844 2.798292 27 H 1.090044 2.165739 2.728526 4.188835 5.086440 28 H 2.093858 2.675632 3.926584 4.997215 5.191518 29 H 4.009834 4.941798 6.125414 7.253400 7.475434 30 H 5.887200 7.078563 8.191612 9.448023 9.822987 16 17 18 19 20 16 C 0.000000 17 C 1.398569 0.000000 18 C 2.412260 1.395451 0.000000 19 C 2.780442 2.416197 1.393255 0.000000 20 H 3.868191 3.399759 2.150763 1.087752 0.000000 21 H 3.400685 2.157098 1.086881 2.150535 2.471216 22 H 2.160493 1.086544 2.158777 3.402745 4.298763 23 H 1.087003 2.157695 3.398852 3.867428 4.955178 24 H 2.142091 3.399441 3.875392 3.402521 4.304569 25 H 4.597605 4.823968 4.005361 2.613659 2.335220 26 H 4.149063 5.176147 5.177807 4.169408 4.655865 27 H 6.438737 7.011476 6.403712 5.037000 4.827989 28 H 6.504257 7.489925 7.368210 6.236060 6.464463 29 H 8.749728 9.723500 9.568072 8.415319 8.533438 30 H 11.129247 12.033190 11.745903 10.513471 10.467897 21 22 23 24 25 21 H 0.000000 22 H 2.490774 0.000000 23 H 4.301771 2.488698 0.000000 24 H 4.962263 4.293396 2.456956 0.000000 25 H 4.667979 5.888943 5.559537 3.834870 0.000000 26 H 6.195760 6.191870 4.616474 2.173750 3.065518 27 H 7.144131 8.097524 7.203814 4.935520 2.497585 28 H 8.312818 8.503302 6.913205 4.546959 4.445285 29 H 10.468372 10.719487 9.107282 6.814436 6.459812 30 H 12.579154 13.053343 11.540971 9.212650 8.308080 26 27 28 29 30 26 H 0.000000 27 H 3.092517 0.000000 28 H 2.498875 3.065415 0.000000 29 H 4.831348 4.654554 2.337073 0.000000 30 H 7.146686 6.194001 4.669270 2.471228 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3924627 0.1457296 0.1398930 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2427881740 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000147 -0.000334 0.000004 Rot= 1.000000 0.000004 0.000003 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.112263665 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000785 0.000002226 0.000004263 2 6 0.000003934 -0.000002961 -0.000009700 3 6 -0.000003757 0.000001364 0.000010743 4 6 -0.000004377 0.000006362 0.000006613 5 6 0.000000867 0.000004242 -0.000009866 6 6 0.000000878 -0.000004675 0.000003387 7 1 -0.000002172 -0.000002825 -0.000000326 8 1 -0.000004243 -0.000001580 0.000002110 9 1 -0.000000779 -0.000004281 -0.000001461 10 6 -0.006755180 0.002106278 -0.000871341 11 6 0.006762969 -0.004309247 0.001404248 12 6 0.006786024 0.004360629 -0.000777854 13 6 -0.006783687 -0.002155416 0.000236391 14 6 -0.000002761 0.000003546 -0.000006430 15 6 0.000003092 -0.000008435 -0.000005951 16 6 0.000003689 0.000004297 0.000013514 17 6 0.000001327 0.000001105 -0.000005386 18 6 -0.000004110 0.000000057 -0.000007114 19 6 0.000000417 -0.000002623 0.000011452 20 1 -0.000003535 -0.000000788 -0.000002077 21 1 -0.000002320 -0.000002223 -0.000001437 22 1 0.000000444 0.000002958 0.000000949 23 1 0.000000755 -0.000001098 -0.000001227 24 1 0.000002117 0.000000812 -0.000000333 25 1 -0.000003828 0.000001652 -0.000004597 26 1 0.000003715 -0.000000457 -0.000003588 27 1 -0.000007845 0.000005846 0.000004739 28 1 0.000001984 -0.000002804 0.000004193 29 1 0.000003436 -0.000001079 0.000002706 30 1 0.000003729 -0.000000882 0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786024 RMS 0.001610725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007474845 RMS 0.000877717 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.27D-07 DEPred=-2.16D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.71D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00140 0.00155 0.01522 0.01721 0.01877 Eigenvalues --- 0.01991 0.02050 0.02072 0.02089 0.02114 Eigenvalues --- 0.02143 0.02144 0.02168 0.02170 0.02306 Eigenvalues --- 0.02324 0.02349 0.02451 0.02540 0.02566 Eigenvalues --- 0.02614 0.02688 0.02724 0.02777 0.02828 Eigenvalues --- 0.02994 0.11929 0.12184 0.12736 0.13019 Eigenvalues --- 0.13741 0.14179 0.14631 0.14858 0.15388 Eigenvalues --- 0.15733 0.15917 0.15967 0.15975 0.16019 Eigenvalues --- 0.16871 0.18175 0.19739 0.20591 0.21288 Eigenvalues --- 0.22025 0.22071 0.22279 0.22852 0.22979 Eigenvalues --- 0.24180 0.25296 0.32587 0.33656 0.34089 Eigenvalues --- 0.34832 0.34957 0.35023 0.35092 0.35124 Eigenvalues --- 0.35159 0.35182 0.35202 0.35215 0.35234 Eigenvalues --- 0.35274 0.35361 0.35440 0.35853 0.37900 Eigenvalues --- 0.38514 0.41823 0.42254 0.42512 0.42656 Eigenvalues --- 0.44659 0.45635 0.46461 0.47561 0.48549 Eigenvalues --- 0.48871 0.57182 0.577771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.58302518D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07322 -0.07322 Iteration 1 RMS(Cart)= 0.00105339 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00001 0.00000 -0.00002 -0.00002 2.63291 R2 2.63700 0.00000 0.00000 0.00001 0.00001 2.63701 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66060 0.00000 0.00000 0.00001 0.00001 2.66061 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66354 0.00000 0.00000 0.00000 -0.00001 2.66354 R7 2.76651 -0.00001 -0.00001 -0.00003 -0.00004 2.76647 R8 2.62867 0.00000 0.00000 0.00001 0.00001 2.62868 R9 2.05249 0.00000 0.00000 0.00001 0.00001 2.05250 R10 2.64290 0.00000 0.00000 -0.00001 -0.00001 2.64289 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55475 0.00000 -0.00001 0.00001 0.00000 2.55475 R14 2.06123 0.00000 0.00000 0.00000 -0.00001 2.06123 R15 2.74356 0.00001 0.00002 0.00002 0.00004 2.74360 R16 2.05988 -0.00001 0.00000 -0.00001 -0.00001 2.05987 R17 2.55477 -0.00001 0.00000 -0.00002 -0.00002 2.55475 R18 2.05985 0.00000 0.00000 -0.00001 0.00000 2.05985 R19 2.76650 0.00000 0.00000 -0.00001 -0.00001 2.76649 R20 2.06122 0.00000 0.00000 0.00000 0.00000 2.06121 R21 2.66365 -0.00001 0.00000 -0.00002 -0.00002 2.66363 R22 2.66056 0.00000 0.00000 0.00001 0.00001 2.66057 R23 2.62860 0.00001 0.00000 0.00002 0.00002 2.62862 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R25 2.64291 -0.00001 0.00000 -0.00001 -0.00002 2.64290 R26 2.05414 0.00000 0.00000 -0.00001 0.00000 2.05413 R27 2.63702 0.00000 0.00001 0.00000 0.00001 2.63703 R28 2.05327 0.00000 0.00000 0.00001 0.00000 2.05328 R29 2.63287 -0.00001 -0.00001 -0.00001 -0.00002 2.63285 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09616 0.00000 0.00000 -0.00001 0.00000 2.09616 A2 2.08976 0.00000 -0.00001 -0.00001 -0.00002 2.08974 A3 2.09727 0.00000 0.00000 0.00002 0.00002 2.09729 A4 2.11767 0.00000 0.00000 0.00001 0.00001 2.11768 A5 2.08909 0.00000 0.00000 0.00001 0.00001 2.08910 A6 2.07642 0.00000 0.00000 -0.00002 -0.00002 2.07640 A7 2.05502 0.00000 -0.00001 0.00000 -0.00001 2.05501 A8 2.07380 0.00000 -0.00002 0.00001 -0.00001 2.07379 A9 2.15436 0.00000 0.00003 -0.00001 0.00002 2.15438 A10 2.11081 0.00000 0.00001 -0.00001 0.00000 2.11081 A11 2.09200 0.00000 0.00001 0.00002 0.00003 2.09203 A12 2.08034 0.00000 -0.00002 -0.00001 -0.00003 2.08031 A13 2.10292 0.00000 0.00000 0.00000 0.00001 2.10292 A14 2.08658 0.00000 0.00000 -0.00002 -0.00002 2.08656 A15 2.09368 0.00000 0.00000 0.00002 0.00002 2.09370 A16 2.08377 0.00000 -0.00001 0.00000 0.00000 2.08377 A17 2.10052 0.00000 0.00001 0.00001 0.00002 2.10054 A18 2.09889 0.00000 0.00000 -0.00001 -0.00001 2.09888 A19 2.22624 0.00000 0.00002 -0.00003 -0.00001 2.22623 A20 2.00426 0.00001 0.00000 0.00005 0.00005 2.00431 A21 2.05268 0.00000 -0.00002 -0.00002 -0.00004 2.05265 A22 2.15864 0.00015 -0.00003 0.00003 0.00000 2.15864 A23 2.08602 0.00052 0.00004 0.00001 0.00006 2.08608 A24 2.02701 -0.00016 -0.00001 0.00000 -0.00002 2.02700 A25 2.15828 0.00016 0.00001 0.00000 0.00001 2.15829 A26 2.02735 -0.00016 -0.00003 0.00000 -0.00003 2.02731 A27 2.08618 0.00052 0.00003 -0.00002 0.00001 2.08619 A28 2.22651 0.00000 -0.00002 0.00001 -0.00001 2.22650 A29 2.05271 -0.00001 0.00000 -0.00004 -0.00004 2.05267 A30 2.00396 0.00000 0.00002 0.00003 0.00005 2.00401 A31 2.15463 0.00000 -0.00001 -0.00002 -0.00002 2.15461 A32 2.07355 0.00000 0.00000 0.00002 0.00002 2.07357 A33 2.05501 0.00000 0.00001 -0.00001 0.00000 2.05501 A34 2.11066 0.00000 0.00000 0.00001 0.00001 2.11067 A35 2.09210 0.00000 -0.00001 -0.00001 -0.00002 2.09208 A36 2.08040 0.00000 0.00001 0.00000 0.00001 2.08040 A37 2.10305 0.00000 -0.00001 -0.00001 -0.00001 2.10304 A38 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A39 2.09357 0.00000 0.00000 0.00001 0.00001 2.09359 A40 2.08380 0.00000 0.00001 0.00000 0.00001 2.08381 A41 2.09879 0.00000 -0.00001 -0.00001 -0.00002 2.09877 A42 2.10059 0.00000 0.00000 0.00001 0.00002 2.10061 A43 2.09598 0.00000 0.00000 0.00000 0.00001 2.09599 A44 2.09736 0.00000 0.00001 0.00000 0.00001 2.09737 A45 2.08984 0.00000 -0.00001 -0.00001 -0.00001 2.08982 A46 2.11785 0.00000 -0.00001 0.00000 -0.00001 2.11785 A47 2.07629 0.00000 0.00001 -0.00001 -0.00001 2.07629 A48 2.08903 0.00000 0.00000 0.00001 0.00002 2.08905 D1 0.00348 0.00000 0.00000 0.00001 0.00002 0.00350 D2 3.14147 0.00000 0.00001 -0.00003 -0.00002 3.14144 D3 -3.13973 0.00000 0.00000 0.00004 0.00005 -3.13968 D4 -0.00174 0.00000 0.00000 0.00000 0.00001 -0.00174 D5 0.00136 0.00000 -0.00001 0.00003 0.00001 0.00138 D6 3.13939 0.00000 0.00000 -0.00002 -0.00002 3.13937 D7 -3.13860 0.00000 -0.00001 -0.00001 -0.00002 -3.13862 D8 -0.00057 0.00000 0.00000 -0.00005 -0.00005 -0.00063 D9 -0.00696 0.00000 0.00001 -0.00004 -0.00003 -0.00699 D10 3.13367 0.00000 0.00002 -0.00005 -0.00003 3.13365 D11 3.13822 0.00000 0.00001 0.00000 0.00001 3.13823 D12 -0.00433 0.00000 0.00001 0.00000 0.00001 -0.00432 D13 0.00577 0.00000 -0.00001 0.00003 0.00002 0.00579 D14 -3.12560 0.00000 -0.00003 0.00003 0.00000 -3.12560 D15 -3.13482 0.00000 -0.00002 0.00004 0.00002 -3.13480 D16 0.01700 0.00000 -0.00004 0.00004 0.00000 0.01700 D17 -3.03910 0.00000 -0.00013 0.00069 0.00055 -3.03855 D18 0.10454 0.00000 -0.00012 0.00060 0.00047 0.10501 D19 0.10147 0.00000 -0.00013 0.00068 0.00056 0.10202 D20 -3.03807 0.00000 -0.00012 0.00059 0.00048 -3.03760 D21 -0.00113 0.00000 0.00001 0.00000 0.00001 -0.00112 D22 -3.13914 0.00000 0.00000 0.00001 0.00001 -3.13913 D23 3.13030 0.00000 0.00002 0.00000 0.00003 3.13033 D24 -0.00771 0.00000 0.00001 0.00001 0.00003 -0.00768 D25 -0.00252 0.00000 0.00001 -0.00003 -0.00003 -0.00255 D26 -3.14056 0.00000 0.00000 0.00001 0.00001 -3.14055 D27 3.13547 0.00000 0.00002 -0.00004 -0.00002 3.13545 D28 -0.00256 0.00000 0.00001 0.00001 0.00001 -0.00255 D29 3.04498 0.00188 0.00003 0.00018 0.00020 3.04519 D30 0.07227 -0.00187 0.00000 -0.00008 -0.00008 0.07219 D31 -0.09871 0.00188 0.00002 0.00027 0.00029 -0.09842 D32 -3.07143 -0.00187 -0.00002 0.00002 0.00000 -3.07143 D33 -2.51327 -0.00747 0.00000 0.00000 0.00000 -2.51328 D34 0.46557 -0.00379 0.00006 -0.00016 -0.00010 0.46547 D35 0.46467 -0.00378 0.00004 0.00024 0.00028 0.46495 D36 -2.83967 -0.00010 0.00009 0.00009 0.00018 -2.83949 D37 3.04480 0.00187 0.00007 -0.00009 -0.00002 3.04478 D38 -0.09962 0.00187 0.00008 0.00003 0.00011 -0.09951 D39 0.07114 -0.00187 0.00001 0.00007 0.00008 0.07123 D40 -3.07328 -0.00187 0.00003 0.00018 0.00021 -3.07307 D41 0.08981 0.00000 0.00007 0.00113 0.00120 0.09102 D42 -3.05002 0.00000 0.00006 0.00113 0.00120 -3.04882 D43 -3.04902 0.00000 0.00006 0.00102 0.00108 -3.04794 D44 0.09433 0.00000 0.00005 0.00102 0.00107 0.09540 D45 -3.13472 0.00000 0.00000 0.00010 0.00010 -3.13462 D46 0.01595 0.00000 0.00000 0.00018 0.00018 0.01613 D47 0.00514 0.00000 0.00000 0.00010 0.00010 0.00524 D48 -3.12738 0.00000 0.00001 0.00018 0.00019 -3.12720 D49 3.13370 0.00000 0.00000 -0.00012 -0.00012 3.13359 D50 -0.00432 0.00000 0.00000 -0.00005 -0.00005 -0.00436 D51 -0.00623 0.00000 -0.00001 -0.00012 -0.00012 -0.00636 D52 3.13893 0.00000 -0.00001 -0.00004 -0.00005 3.13888 D53 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D54 -3.13927 0.00000 0.00000 0.00006 0.00006 -3.13921 D55 3.13158 0.00000 0.00000 -0.00009 -0.00009 3.13149 D56 -0.00668 0.00000 0.00000 -0.00002 -0.00002 -0.00671 D57 -0.00224 0.00000 -0.00001 -0.00006 -0.00007 -0.00231 D58 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D59 3.13601 0.00000 -0.00001 -0.00013 -0.00013 3.13588 D60 -0.00233 0.00000 0.00000 -0.00007 -0.00007 -0.00241 D61 0.00117 0.00000 0.00001 0.00004 0.00005 0.00122 D62 -3.13898 0.00000 0.00000 0.00004 0.00004 -3.13894 D63 3.13952 0.00000 0.00000 -0.00002 -0.00002 3.13950 D64 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D65 0.00316 0.00000 0.00000 0.00005 0.00005 0.00321 D66 3.14115 0.00000 0.00000 -0.00003 -0.00002 3.14113 D67 -3.13987 0.00000 0.00000 0.00005 0.00006 -3.13981 D68 -0.00187 0.00000 0.00001 -0.00002 -0.00002 -0.00189 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004405 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-4.871516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994863 1.146092 -0.171713 2 6 0 1.770163 1.376354 1.183910 3 6 0 1.240991 0.373897 2.018975 4 6 0 0.936397 -0.872619 1.435829 5 6 0 1.159280 -1.102499 0.082144 6 6 0 1.691130 -0.096054 -0.730359 7 1 0 1.862790 -0.279397 -1.787481 8 1 0 0.913961 -2.071670 -0.344562 9 1 0 0.512679 -1.665665 2.045117 10 6 0 1.036512 0.672361 3.437518 11 6 0 0.648039 -0.181008 4.411439 12 6 0 0.581735 0.177500 5.816768 13 6 0 0.887894 -0.672757 6.822254 14 6 0 0.959280 -0.373675 8.253562 15 6 0 0.603050 0.873463 8.805401 16 6 0 0.699114 1.103482 10.173890 17 6 0 1.151923 0.096818 11.032704 18 6 0 1.505419 -1.145771 10.505153 19 6 0 1.407817 -1.376121 9.134552 20 1 0 1.685488 -2.347005 8.730217 21 1 0 1.856537 -1.937903 11.161318 22 1 0 1.224523 0.280516 12.101146 23 1 0 0.416282 2.073083 10.575699 24 1 0 0.239786 1.667064 8.158941 25 1 0 1.108760 -1.708019 6.559232 26 1 0 0.418768 1.232675 6.036315 27 1 0 0.516822 -1.237801 4.178739 28 1 0 1.223132 1.709499 3.719057 29 1 0 2.009447 2.347033 1.612542 30 1 0 2.406094 1.938129 -0.792108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393277 0.000000 3 C 2.442073 1.407934 0.000000 4 C 2.789218 2.411744 1.409482 0.000000 5 C 2.412220 2.780607 2.436747 1.391037 0.000000 6 C 1.395445 2.416331 2.825300 2.421786 1.398556 7 H 2.158743 3.402830 3.911846 3.405854 2.160537 8 H 3.398855 3.867579 3.416731 2.146629 1.086992 9 H 3.875201 3.402473 2.165857 1.086136 2.142081 10 C 3.764227 2.472368 1.463953 2.530563 3.797859 11 C 4.957864 3.755195 2.526538 3.068507 4.455705 12 C 6.228723 4.930820 3.859588 4.518978 5.904055 13 C 7.310894 6.063678 4.928656 5.390350 6.759246 14 C 8.623652 7.328037 6.285563 6.836005 8.206294 15 C 9.088456 7.726719 6.834626 7.580931 8.961530 16 C 10.426517 9.057668 8.205398 8.961863 10.340282 17 C 11.284967 9.950788 9.018426 9.648123 11.016042 18 C 10.931041 9.660061 8.625226 9.091262 10.428845 19 C 9.659852 8.421409 7.329517 7.729559 9.059952 20 H 9.567747 8.415303 7.255456 7.479508 8.752991 21 H 11.745967 10.513821 9.450172 9.826832 11.132482 22 H 12.327437 10.985656 10.082616 10.731343 12.098487 23 H 10.902206 9.514418 8.762700 9.616908 10.988679 24 H 8.529449 7.146862 6.354044 7.220492 8.587817 25 H 7.364560 6.232568 4.996578 5.193926 6.505527 26 H 6.405558 5.039122 4.189578 5.085732 6.438442 27 H 5.176290 4.168174 2.790443 2.798742 4.148873 28 H 4.006380 2.614804 2.162043 3.458711 4.597667 29 H 2.150822 1.087750 2.156148 3.398356 3.868355 30 H 1.086887 2.150499 3.421473 3.876083 3.400629 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.157751 2.488882 0.000000 9 H 3.399367 4.293407 2.456915 0.000000 10 C 4.288379 5.374867 4.674276 2.771201 0.000000 11 C 5.247223 6.317588 5.124926 2.796786 1.351914 12 C 6.646086 7.724924 6.567428 4.198497 2.472355 13 C 7.617069 8.673678 7.302115 4.893638 3.645253 14 C 9.017956 10.082052 8.764301 6.357160 4.928939 15 C 9.646482 10.729640 9.617291 7.221965 5.389109 16 C 11.014791 12.097144 10.989339 8.589522 6.758580 17 C 11.776995 12.845389 11.584521 9.181051 7.617835 18 C 11.285971 12.328308 10.905202 8.533935 7.312793 19 C 9.951648 10.986383 9.517419 7.151587 6.065504 20 H 9.724675 10.720467 9.111677 6.821310 6.127838 21 H 12.034607 13.054581 11.545199 9.218742 8.194083 22 H 12.845507 13.914555 12.669840 10.267330 8.674522 23 H 11.582632 12.667864 11.690969 9.314417 7.300708 24 H 9.177944 10.264218 9.313549 6.968530 4.890403 25 H 7.488373 8.501597 6.916109 4.553498 3.926389 26 H 7.012297 8.098354 7.202742 4.933443 2.729341 27 H 5.175117 6.190796 4.616634 2.176104 2.113813 28 H 4.824557 5.889553 5.559300 3.833869 1.090754 29 H 3.399880 4.298814 4.955328 4.304553 2.661139 30 H 2.157055 2.490656 4.301772 4.962076 4.622517 11 12 13 14 15 11 C 0.000000 12 C 1.451851 0.000000 13 C 2.472120 1.351915 0.000000 14 C 3.859521 2.526718 1.463963 0.000000 15 C 4.518941 3.068672 2.530772 1.409532 0.000000 16 C 5.904097 4.455977 3.797911 2.436666 1.391006 17 C 6.646219 5.247629 4.288338 2.825262 2.421842 18 C 6.228902 4.958346 3.764150 2.442143 2.789397 19 C 4.930857 3.755508 2.472197 1.407915 2.411767 20 H 4.941628 4.009935 2.660749 2.156063 3.398344 21 H 7.078701 5.887637 4.622374 3.421538 3.876256 22 H 7.725084 6.318006 5.374825 3.911805 3.405840 23 H 6.567552 5.125236 4.674442 3.416694 2.146608 24 H 4.198310 2.796696 2.771559 2.165927 1.086127 25 H 2.675265 2.093846 1.090747 2.161845 3.459056 26 H 2.165937 1.090025 2.113871 2.790824 2.798362 27 H 1.090037 2.165740 2.728579 4.188874 5.086342 28 H 2.093834 2.675594 3.926495 4.997096 5.191758 29 H 4.009768 4.941735 6.125203 7.253154 7.475732 30 H 5.887139 7.078512 8.191469 9.447850 9.823271 16 17 18 19 20 16 C 0.000000 17 C 1.398560 0.000000 18 C 2.412261 1.395456 0.000000 19 C 2.780453 2.416198 1.393246 0.000000 20 H 3.868203 3.399767 2.150765 1.087752 0.000000 21 H 3.400687 2.157108 1.086881 2.150519 2.471209 22 H 2.160473 1.086547 2.158793 3.402752 4.298781 23 H 1.087001 2.157694 3.398856 3.867436 4.955187 24 H 2.142107 3.399437 3.875380 3.402511 4.304551 25 H 4.597619 4.824028 4.005465 2.613783 2.335400 26 H 4.149073 5.176059 5.177676 4.169305 4.655727 27 H 6.438685 7.011519 6.403851 5.037170 4.828257 28 H 6.504361 7.489676 7.367724 6.235603 6.463801 29 H 8.749860 9.723078 9.567249 8.414538 8.532305 30 H 11.129399 12.032853 11.745202 10.512820 10.466915 21 22 23 24 25 21 H 0.000000 22 H 2.490803 0.000000 23 H 4.301778 2.488682 0.000000 24 H 4.962251 4.293390 2.456974 0.000000 25 H 4.668106 5.889013 5.559521 3.834758 0.000000 26 H 6.195595 6.191770 4.616525 2.173999 3.065487 27 H 7.144326 8.097571 7.203691 4.935281 2.497647 28 H 8.312159 8.503023 6.913519 4.547675 4.445122 29 H 10.467243 10.719020 9.107766 6.815379 6.459444 30 H 12.578157 13.052961 11.541430 9.213449 8.307808 26 27 28 29 30 26 H 0.000000 27 H 3.092483 0.000000 28 H 2.498809 3.065413 0.000000 29 H 4.831337 4.654495 2.337123 0.000000 30 H 7.146642 6.193965 4.669291 2.471209 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3924045 0.1457258 0.1398972 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2432432805 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000036 -0.000049 -0.000006 Rot= 1.000000 0.000001 0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.112263713 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001418 -0.000000906 -0.000000648 2 6 0.000001535 -0.000002326 -0.000000404 3 6 0.000002409 0.000003663 -0.000002784 4 6 -0.000003158 -0.000000609 0.000004672 5 6 0.000000228 0.000001279 -0.000004255 6 6 -0.000000780 -0.000001246 0.000001760 7 1 -0.000000719 -0.000000843 -0.000000292 8 1 -0.000003114 0.000000271 0.000000658 9 1 -0.000002120 0.000000912 0.000000090 10 6 -0.006752719 0.002099368 -0.000851809 11 6 0.006739439 -0.004302160 0.001412972 12 6 0.006793700 0.004368293 -0.000795752 13 6 -0.006781942 -0.002162977 0.000234114 14 6 -0.000001066 -0.000001485 -0.000000192 15 6 0.000001801 -0.000000251 -0.000001686 16 6 0.000002147 0.000002090 0.000002253 17 6 0.000000200 -0.000000453 -0.000000162 18 6 -0.000002181 -0.000000225 -0.000002100 19 6 -0.000000865 -0.000000708 0.000002959 20 1 -0.000003556 -0.000000753 -0.000000892 21 1 -0.000002839 -0.000001343 0.000000011 22 1 0.000001085 -0.000000051 0.000000107 23 1 0.000002495 0.000000600 -0.000000487 24 1 0.000002058 0.000001087 -0.000000627 25 1 -0.000001781 -0.000001084 0.000000352 26 1 0.000002233 0.000001444 0.000001042 27 1 -0.000001704 0.000001253 -0.000000594 28 1 0.000002068 0.000000048 0.000000259 29 1 0.000002928 -0.000001237 0.000000928 30 1 0.000002801 -0.000001652 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793700 RMS 0.001609883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007471246 RMS 0.000877298 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.82D-08 DEPred=-4.87D-08 R= 9.89D-01 Trust test= 9.89D-01 RLast= 2.60D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00138 0.00166 0.01497 0.01735 0.01851 Eigenvalues --- 0.01982 0.02050 0.02071 0.02090 0.02100 Eigenvalues --- 0.02141 0.02147 0.02169 0.02170 0.02308 Eigenvalues --- 0.02336 0.02348 0.02451 0.02542 0.02574 Eigenvalues --- 0.02619 0.02691 0.02724 0.02763 0.02824 Eigenvalues --- 0.02989 0.11815 0.12199 0.12767 0.12990 Eigenvalues --- 0.13709 0.14144 0.14732 0.14773 0.15298 Eigenvalues --- 0.15734 0.15851 0.15968 0.15983 0.16029 Eigenvalues --- 0.16738 0.18180 0.19771 0.20523 0.21278 Eigenvalues --- 0.22041 0.22069 0.22194 0.22864 0.23028 Eigenvalues --- 0.24384 0.25748 0.32576 0.33512 0.34032 Eigenvalues --- 0.34805 0.34961 0.35003 0.35082 0.35112 Eigenvalues --- 0.35156 0.35182 0.35199 0.35215 0.35226 Eigenvalues --- 0.35275 0.35326 0.35440 0.35927 0.37750 Eigenvalues --- 0.38514 0.41790 0.42241 0.42460 0.42642 Eigenvalues --- 0.44609 0.45639 0.46455 0.47619 0.48512 Eigenvalues --- 0.48881 0.57260 0.576531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.57662774D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94573 0.06451 -0.01024 Iteration 1 RMS(Cart)= 0.00014261 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00000 0.00000 0.00000 0.00000 2.63291 R2 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66061 0.00000 0.00000 0.00000 0.00000 2.66061 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66354 0.00000 0.00000 0.00000 0.00000 2.66354 R7 2.76647 0.00000 0.00000 0.00000 0.00000 2.76647 R8 2.62868 0.00000 0.00000 0.00001 0.00001 2.62868 R9 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R10 2.64289 0.00000 0.00000 0.00000 0.00000 2.64288 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55475 0.00000 0.00000 0.00000 0.00000 2.55475 R14 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R15 2.74360 0.00000 0.00000 0.00000 0.00000 2.74360 R16 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R17 2.55475 0.00000 0.00000 0.00000 0.00000 2.55475 R18 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R19 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R20 2.06121 0.00000 0.00000 0.00000 0.00000 2.06122 R21 2.66363 0.00000 0.00000 0.00000 0.00000 2.66363 R22 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R23 2.62862 0.00000 0.00000 0.00000 0.00000 2.62862 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R25 2.64290 0.00000 0.00000 0.00000 0.00000 2.64290 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63285 0.00000 0.00000 0.00000 0.00000 2.63285 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09616 0.00000 0.00000 0.00000 0.00000 2.09615 A2 2.08974 0.00000 0.00000 0.00000 0.00000 2.08973 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09730 A4 2.11768 0.00000 0.00000 0.00000 0.00000 2.11768 A5 2.08910 0.00000 0.00000 0.00001 0.00001 2.08910 A6 2.07640 0.00000 0.00000 -0.00001 -0.00001 2.07639 A7 2.05501 0.00000 0.00000 0.00000 0.00000 2.05502 A8 2.07379 0.00000 0.00000 0.00001 0.00000 2.07380 A9 2.15438 0.00000 0.00000 -0.00001 -0.00001 2.15437 A10 2.11081 0.00000 0.00000 -0.00001 0.00000 2.11080 A11 2.09203 0.00000 0.00000 0.00001 0.00000 2.09203 A12 2.08031 0.00000 0.00000 0.00000 0.00000 2.08031 A13 2.10292 0.00000 0.00000 0.00000 0.00000 2.10292 A14 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08655 A15 2.09370 0.00000 0.00000 0.00001 0.00000 2.09370 A16 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A17 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A18 2.09888 0.00000 0.00000 0.00000 0.00000 2.09887 A19 2.22623 0.00000 0.00000 0.00000 0.00000 2.22623 A20 2.00431 0.00000 0.00000 0.00001 0.00000 2.00431 A21 2.05265 0.00000 0.00000 0.00000 0.00000 2.05264 A22 2.15864 0.00015 0.00000 -0.00002 -0.00003 2.15862 A23 2.08608 0.00052 0.00000 0.00001 0.00001 2.08609 A24 2.02700 -0.00016 0.00000 0.00001 0.00001 2.02701 A25 2.15829 0.00016 0.00000 0.00002 0.00002 2.15831 A26 2.02731 -0.00016 0.00000 -0.00001 -0.00001 2.02730 A27 2.08619 0.00051 0.00000 -0.00002 -0.00001 2.08618 A28 2.22650 0.00000 0.00000 -0.00001 -0.00001 2.22649 A29 2.05267 0.00000 0.00000 0.00001 0.00001 2.05268 A30 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A31 2.15461 0.00000 0.00000 -0.00001 -0.00001 2.15460 A32 2.07357 0.00000 0.00000 0.00001 0.00001 2.07358 A33 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 A34 2.11067 0.00000 0.00000 0.00000 0.00000 2.11067 A35 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A36 2.08040 0.00000 0.00000 0.00000 0.00000 2.08041 A37 2.10304 0.00000 0.00000 0.00000 0.00000 2.10303 A38 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A39 2.09359 0.00000 0.00000 0.00001 0.00001 2.09359 A40 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A41 2.09877 0.00000 0.00000 0.00000 0.00000 2.09876 A42 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A43 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A44 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 A45 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A46 2.11785 0.00000 0.00000 0.00000 0.00000 2.11784 A47 2.07629 0.00000 0.00000 -0.00001 0.00000 2.07628 A48 2.08905 0.00000 0.00000 0.00001 0.00001 2.08905 D1 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D2 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D3 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D4 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00173 D5 0.00138 0.00000 0.00000 0.00000 0.00000 0.00137 D6 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D7 -3.13862 0.00000 0.00000 -0.00001 -0.00001 -3.13863 D8 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D9 -0.00699 0.00000 0.00000 0.00001 0.00001 -0.00698 D10 3.13365 0.00000 0.00000 -0.00001 0.00000 3.13364 D11 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D12 -0.00432 0.00000 0.00000 -0.00001 -0.00001 -0.00433 D13 0.00579 0.00000 0.00000 0.00000 -0.00001 0.00578 D14 -3.12560 0.00000 0.00000 -0.00003 -0.00003 -3.12563 D15 -3.13480 0.00000 0.00000 0.00001 0.00001 -3.13479 D16 0.01700 0.00000 -0.00001 -0.00001 -0.00002 0.01698 D17 -3.03855 0.00000 -0.00005 -0.00010 -0.00015 -3.03870 D18 0.10501 0.00000 -0.00004 -0.00010 -0.00014 0.10487 D19 0.10202 0.00000 -0.00005 -0.00012 -0.00016 0.10186 D20 -3.03760 0.00000 -0.00004 -0.00012 -0.00016 -3.03776 D21 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00113 D22 -3.13913 0.00000 0.00000 -0.00001 -0.00001 -3.13914 D23 3.13033 0.00000 0.00000 0.00002 0.00002 3.13035 D24 -0.00768 0.00000 0.00000 0.00002 0.00002 -0.00766 D25 -0.00255 0.00000 0.00000 0.00001 0.00001 -0.00254 D26 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D27 3.13545 0.00000 0.00000 0.00001 0.00001 3.13546 D28 -0.00255 0.00000 0.00000 0.00001 0.00001 -0.00254 D29 3.04519 0.00187 -0.00001 -0.00002 -0.00003 3.04516 D30 0.07219 -0.00187 0.00000 -0.00003 -0.00003 0.07216 D31 -0.09842 0.00187 -0.00001 -0.00002 -0.00004 -0.09846 D32 -3.07143 -0.00187 0.00000 -0.00003 -0.00003 -3.07146 D33 -2.51328 -0.00747 0.00000 0.00000 0.00000 -2.51328 D34 0.46547 -0.00379 0.00001 -0.00004 -0.00002 0.46545 D35 0.46495 -0.00379 -0.00001 0.00001 0.00000 0.46495 D36 -2.83949 -0.00010 0.00000 -0.00002 -0.00002 -2.83951 D37 3.04478 0.00187 0.00001 -0.00004 -0.00003 3.04475 D38 -0.09951 0.00187 0.00001 -0.00002 -0.00002 -0.09953 D39 0.07123 -0.00187 0.00000 -0.00001 -0.00001 0.07121 D40 -3.07307 -0.00187 -0.00001 0.00001 0.00000 -3.07306 D41 0.09102 0.00000 -0.00006 0.00002 -0.00003 0.09098 D42 -3.04882 0.00000 -0.00006 0.00005 -0.00001 -3.04883 D43 -3.04794 0.00000 -0.00005 0.00000 -0.00005 -3.04799 D44 0.09540 0.00000 -0.00005 0.00003 -0.00003 0.09538 D45 -3.13462 0.00000 -0.00001 0.00004 0.00003 -3.13458 D46 0.01613 0.00000 -0.00001 0.00004 0.00003 0.01616 D47 0.00524 0.00000 -0.00001 0.00001 0.00001 0.00525 D48 -3.12720 0.00000 -0.00001 0.00001 0.00000 -3.12719 D49 3.13359 0.00000 0.00001 -0.00003 -0.00003 3.13356 D50 -0.00436 0.00000 0.00000 -0.00003 -0.00003 -0.00439 D51 -0.00636 0.00000 0.00001 -0.00001 -0.00001 -0.00636 D52 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13888 D53 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D54 -3.13921 0.00000 0.00000 0.00001 0.00000 -3.13920 D55 3.13149 0.00000 0.00000 0.00000 0.00000 3.13149 D56 -0.00671 0.00000 0.00000 0.00001 0.00001 -0.00670 D57 -0.00231 0.00000 0.00000 -0.00001 -0.00001 -0.00231 D58 -3.14059 0.00000 0.00000 -0.00001 -0.00001 -3.14060 D59 3.13588 0.00000 0.00001 -0.00002 -0.00002 3.13586 D60 -0.00241 0.00000 0.00000 -0.00002 -0.00002 -0.00242 D61 0.00122 0.00000 0.00000 0.00001 0.00001 0.00123 D62 -3.13894 0.00000 0.00000 0.00001 0.00001 -3.13893 D63 3.13950 0.00000 0.00000 0.00001 0.00001 3.13952 D64 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D65 0.00321 0.00000 0.00000 0.00000 -0.00001 0.00320 D66 3.14113 0.00000 0.00000 -0.00001 -0.00001 3.14113 D67 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D68 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.732480D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R7 R(3,10) 1.464 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3519 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4519 -DE/DX = 0.0 ! ! R16 R(11,27) 1.09 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3519 -DE/DX = 0.0 ! ! R18 R(12,26) 1.09 -DE/DX = 0.0 ! ! R19 R(13,14) 1.464 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4095 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4079 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1009 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7331 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.166 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3342 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6966 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9689 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7436 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8196 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4368 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9404 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8643 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1928 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4886 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5511 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.96 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3912 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3518 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2567 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5533 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8386 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.608 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6811 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.5234 -DE/DX = 0.0005 ! ! A24 A(12,11,27) 116.1385 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6607 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1565 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.5298 -DE/DX = 0.0005 ! ! A28 A(12,13,14) 127.5689 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6096 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8213 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4499 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8068 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7433 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9322 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8673 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1984 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4951 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.551 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9536 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3935 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2504 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3558 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0914 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1706 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.738 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3436 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9624 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6936 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2005 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9915 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8906 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0996 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0788 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8726 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8297 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0359 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4004 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5447 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8072 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2478 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3315 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.0836 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.6108 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.9741 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.0962 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.0168 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.8455 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.0415 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0644 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8591 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3546 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4402 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.146 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.94 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6479 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1461 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 174.4764 -DE/DX = 0.0019 ! ! D30 D(3,10,11,27) 4.136 -DE/DX = -0.0019 ! ! D31 D(28,10,11,12) -5.6393 -DE/DX = 0.0019 ! ! D32 D(28,10,11,27) -175.9797 -DE/DX = -0.0019 ! ! D33 D(10,11,12,13) -144.0001 -DE/DX = -0.0075 ! ! D34 D(10,11,12,26) 26.6695 -DE/DX = -0.0038 ! ! D35 D(27,11,12,13) 26.6398 -DE/DX = -0.0038 ! ! D36 D(27,11,12,26) -162.6906 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 174.453 -DE/DX = 0.0019 ! ! D38 D(11,12,13,25) -5.7017 -DE/DX = 0.0019 ! ! D39 D(26,12,13,14) 4.081 -DE/DX = -0.0019 ! ! D40 D(26,12,13,25) -176.0737 -DE/DX = -0.0019 ! ! D41 D(12,13,14,15) 5.2149 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -174.6848 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -174.6341 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 5.4663 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6003 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.9242 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.3004 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.1751 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.5413 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.25 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.3641 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8446 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0578 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8634 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.4212 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.3844 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1321 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9426 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6727 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1378 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0699 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.848 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8802 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0377 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1838 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9736 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8979 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01854433 RMS(Int)= 0.00368814 Iteration 2 RMS(Cart)= 0.00017118 RMS(Int)= 0.00368758 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00368758 Iteration 1 RMS(Cart)= 0.00941955 RMS(Int)= 0.00186565 Iteration 2 RMS(Cart)= 0.00477661 RMS(Int)= 0.00208534 Iteration 3 RMS(Cart)= 0.00241807 RMS(Int)= 0.00233473 Iteration 4 RMS(Cart)= 0.00122301 RMS(Int)= 0.00248554 Iteration 5 RMS(Cart)= 0.00061829 RMS(Int)= 0.00256684 Iteration 6 RMS(Cart)= 0.00031250 RMS(Int)= 0.00260909 Iteration 7 RMS(Cart)= 0.00015793 RMS(Int)= 0.00263072 Iteration 8 RMS(Cart)= 0.00007981 RMS(Int)= 0.00264172 Iteration 9 RMS(Cart)= 0.00004033 RMS(Int)= 0.00264729 Iteration 10 RMS(Cart)= 0.00002038 RMS(Int)= 0.00265011 Iteration 11 RMS(Cart)= 0.00001030 RMS(Int)= 0.00265154 Iteration 12 RMS(Cart)= 0.00000520 RMS(Int)= 0.00265226 Iteration 13 RMS(Cart)= 0.00000263 RMS(Int)= 0.00265263 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00265281 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00265290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039487 1.134660 -0.146808 2 6 0 1.794760 1.365769 1.205210 3 6 0 1.231985 0.371345 2.027882 4 6 0 0.914694 -0.867839 1.435923 5 6 0 1.157583 -1.098539 0.085808 6 6 0 1.722692 -0.100227 -0.714248 7 1 0 1.909900 -0.284166 -1.768634 8 1 0 0.901920 -2.061917 -0.347903 9 1 0 0.465348 -1.654323 2.035329 10 6 0 1.007615 0.670107 3.443363 11 6 0 0.585631 -0.178196 4.407774 12 6 0 0.519321 0.173940 5.814714 13 6 0 0.859525 -0.670923 6.813836 14 6 0 0.951051 -0.371264 8.243888 15 6 0 0.581416 0.868695 8.803059 16 6 0 0.697810 1.099828 10.169795 17 6 0 1.184916 0.101436 11.019516 18 6 0 1.552157 -1.134044 10.484682 19 6 0 1.434199 -1.365531 9.115863 20 1 0 1.722756 -2.330834 8.705806 21 1 0 1.929903 -1.919757 11.133790 22 1 0 1.273321 0.285957 12.086634 23 1 0 0.404061 2.063750 10.577412 24 1 0 0.191672 1.655639 8.163873 25 1 0 1.095100 -1.701718 6.546029 26 1 0 0.355919 1.227708 6.040612 27 1 0 0.454352 -1.233551 4.168668 28 1 0 1.208628 1.702853 3.731108 29 1 0 2.044392 2.330756 1.640758 30 1 0 2.476563 1.920385 -0.757538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393289 0.000000 3 C 2.442127 1.407972 0.000000 4 C 2.789301 2.411794 1.409491 0.000000 5 C 2.412269 2.780624 2.436748 1.391052 0.000000 6 C 1.395454 2.416331 2.825323 2.421843 1.398594 7 H 2.158745 3.402836 3.911878 3.405920 2.160588 8 H 3.398912 3.867604 3.416732 2.146630 1.086999 9 H 3.875315 3.402557 2.165899 1.086167 2.142129 10 C 3.764293 2.472423 1.463964 2.530559 3.797864 11 C 4.957973 3.755295 2.526589 3.068515 4.455732 12 C 6.226848 4.928969 3.858362 4.518344 5.903130 13 C 7.287181 6.039823 4.912271 5.381800 6.748188 14 C 8.593968 7.298775 6.266508 6.826148 8.193037 15 C 9.071760 7.710162 6.824487 7.576366 8.955023 16 C 10.403538 9.035365 8.191873 8.955405 10.331069 17 C 11.246538 9.914184 8.995807 9.636273 10.999393 18 C 10.881778 9.613352 8.595707 9.075091 10.406418 19 C 9.613241 8.376661 7.300487 7.713564 9.038235 20 H 9.512031 8.362356 7.220616 7.459525 8.725957 21 H 11.687316 10.458951 9.415615 9.807436 11.105349 22 H 12.286757 10.947296 10.059200 10.719025 12.080978 23 H 10.887916 9.500495 8.754665 9.613625 10.983697 24 H 8.529552 7.146811 6.354687 7.221912 8.589156 25 H 7.330142 6.198658 4.972925 5.180839 6.488620 26 H 6.413051 5.046824 4.195575 5.089863 6.443118 27 H 5.171500 4.163562 2.786283 2.795274 4.145179 28 H 4.006420 2.614830 2.162045 3.458717 4.597674 29 H 2.150828 1.087758 2.156192 3.398409 3.868379 30 H 1.086918 2.150543 3.421559 3.876197 3.400712 6 7 8 9 10 6 C 0.000000 7 H 1.086559 0.000000 8 H 2.157801 2.488955 0.000000 9 H 3.399457 4.293506 2.456934 0.000000 10 C 4.288413 5.374911 4.674273 2.771207 0.000000 11 C 5.247294 6.317668 5.124930 2.796768 1.351952 12 C 6.644593 7.723389 6.566832 4.198715 2.471420 13 C 7.598868 8.655152 7.295695 4.894546 3.630479 14 C 8.995393 10.058706 8.756689 6.358329 4.912504 15 C 9.634337 10.717026 9.614121 7.223660 5.380281 16 C 10.997859 12.079350 10.984547 8.591212 6.747261 17 C 11.747812 12.814486 11.574904 9.182378 7.599533 18 C 11.247840 12.287963 10.891679 8.534835 7.289147 19 C 9.915408 10.948421 9.504270 7.152345 6.041776 20 H 9.680549 10.674163 9.094819 6.821584 6.100031 21 H 11.988729 13.005695 11.528496 9.219401 8.167048 22 H 12.814587 13.881596 12.659706 10.268702 8.655882 23 H 11.572518 12.657216 11.688948 9.316383 7.293913 24 H 9.178677 10.264981 9.315310 6.970638 4.890833 25 H 7.461252 8.473900 6.906039 4.554695 3.906372 26 H 7.018519 8.104624 7.206447 4.935622 2.735201 27 H 5.170685 6.186397 4.613667 2.174467 2.110943 28 H 4.824577 5.889582 5.559307 3.833896 1.090764 29 H 3.399885 4.298820 4.955360 4.304640 2.661212 30 H 2.157097 2.490676 4.301864 4.962221 4.622616 11 12 13 14 15 11 C 0.000000 12 C 1.451853 0.000000 13 C 2.471221 1.351953 0.000000 14 C 3.858313 2.526762 1.463975 0.000000 15 C 4.518245 3.068672 2.530766 1.409540 0.000000 16 C 5.903120 4.455992 3.797917 2.436670 1.391020 17 C 6.644732 5.247688 4.288375 2.825287 2.421896 18 C 6.227089 4.958445 3.764217 2.442196 2.789473 19 C 4.929092 3.755604 2.472258 1.407956 2.411816 20 H 4.939634 4.010057 2.660831 2.156110 3.398397 21 H 7.076680 5.887773 4.622477 3.421624 3.876363 22 H 7.723552 6.318073 5.374872 3.911840 3.405904 23 H 6.566866 5.125228 4.674440 3.416698 2.146611 24 H 4.198385 2.796665 2.771555 2.165963 1.086158 25 H 2.674475 2.093905 1.090759 2.161847 3.459058 26 H 2.166909 1.090027 2.110994 2.786633 2.794791 27 H 1.090037 2.166730 2.734525 4.194957 5.090497 28 H 2.093883 2.674722 3.906392 4.973278 5.178215 29 H 4.009888 4.939596 6.097108 7.217869 7.454964 30 H 5.887284 7.076395 8.164276 9.412997 9.803196 16 17 18 19 20 16 C 0.000000 17 C 1.398600 0.000000 18 C 2.412311 1.395465 0.000000 19 C 2.780474 2.416201 1.393257 0.000000 20 H 3.868232 3.399773 2.150770 1.087759 0.000000 21 H 3.400769 2.157148 1.086912 2.150562 2.471234 22 H 2.160525 1.086557 2.158796 3.402760 4.298788 23 H 1.087007 2.157745 3.398913 3.867464 4.955222 24 H 2.142155 3.399526 3.875488 3.402592 4.304634 25 H 4.597627 4.824055 4.005514 2.613820 2.335460 26 H 4.145286 5.171577 5.172874 4.164703 4.651314 27 H 6.443404 7.017836 6.411483 5.045023 4.837199 28 H 6.487008 7.462305 7.333264 6.201730 6.425152 29 H 8.721981 9.678309 9.511158 8.361344 8.470465 30 H 11.101527 11.986489 11.686385 10.457908 10.401730 21 22 23 24 25 21 H 0.000000 22 H 2.490820 0.000000 23 H 4.301869 2.488757 0.000000 24 H 4.962390 4.293489 2.456997 0.000000 25 H 4.668188 5.889050 5.559526 3.834768 0.000000 26 H 6.190673 6.187318 4.613441 2.172174 3.063230 27 H 7.152695 8.103937 7.207407 4.937416 2.506309 28 H 8.273043 8.475058 6.902859 4.548168 4.419025 29 H 10.401809 10.672023 9.089872 6.814645 6.420568 30 H 12.507966 13.003534 11.523755 9.213164 8.268626 26 27 28 29 30 26 H 0.000000 27 H 3.093810 0.000000 28 H 2.507326 3.063146 0.000000 29 H 4.840080 4.650037 2.337162 0.000000 30 H 7.154843 6.189036 4.669360 2.471234 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3529287 0.1462743 0.1407040 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6600578223 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003326 -0.002345 -0.000153 Rot= 1.000000 0.000120 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111250554 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010736 -0.000023723 -0.000006930 2 6 -0.000004972 -0.000025594 0.000060469 3 6 -0.000041897 -0.000027310 -0.000137199 4 6 0.000019746 0.000027756 0.000006988 5 6 0.000015680 0.000011889 -0.000021801 6 6 -0.000009306 -0.000009376 0.000021166 7 1 -0.000005027 -0.000001370 0.000005846 8 1 -0.000002387 0.000007493 -0.000000254 9 1 -0.000020690 0.000020501 -0.000024507 10 6 -0.007354974 0.002540372 -0.000793759 11 6 0.008304137 -0.005129098 0.000623280 12 6 0.008269611 0.005211353 0.000136674 13 6 -0.007373066 -0.002611740 0.000117416 14 6 -0.000064838 0.000029246 0.000131305 15 6 0.000017974 -0.000023383 -0.000010581 16 6 0.000014551 -0.000008849 0.000017197 17 6 0.000001141 0.000004800 -0.000017697 18 6 0.000010157 0.000021709 0.000012455 19 6 -0.000001283 0.000022465 -0.000052912 20 1 -0.000010618 0.000004779 -0.000002125 21 1 -0.000011284 0.000014023 -0.000014352 22 1 -0.000003387 0.000000576 -0.000006116 23 1 0.000003909 -0.000005449 0.000001778 24 1 -0.000014329 -0.000019300 0.000022571 25 1 -0.000127265 -0.000063460 0.000053492 26 1 -0.000735330 0.000004847 -0.000210728 27 1 -0.000755791 -0.000011968 0.000142143 28 1 -0.000117315 0.000062983 -0.000064473 29 1 -0.000006478 -0.000007808 -0.000002328 30 1 -0.000007406 -0.000016364 0.000012983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008304137 RMS 0.001870465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008463710 RMS 0.000999179 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00138 0.00166 0.01499 0.01735 0.01852 Eigenvalues --- 0.01982 0.02050 0.02071 0.02092 0.02104 Eigenvalues --- 0.02141 0.02148 0.02168 0.02170 0.02308 Eigenvalues --- 0.02336 0.02348 0.02452 0.02542 0.02574 Eigenvalues --- 0.02619 0.02691 0.02726 0.02764 0.02824 Eigenvalues --- 0.02993 0.11794 0.12182 0.12767 0.12986 Eigenvalues --- 0.13709 0.14134 0.14725 0.14772 0.15298 Eigenvalues --- 0.15734 0.15851 0.15968 0.15983 0.16029 Eigenvalues --- 0.16735 0.18170 0.19770 0.20521 0.21277 Eigenvalues --- 0.22041 0.22069 0.22193 0.22864 0.23028 Eigenvalues --- 0.24384 0.25747 0.32575 0.33512 0.34032 Eigenvalues --- 0.34805 0.34961 0.35003 0.35082 0.35112 Eigenvalues --- 0.35156 0.35182 0.35199 0.35215 0.35226 Eigenvalues --- 0.35275 0.35326 0.35439 0.35926 0.37749 Eigenvalues --- 0.38513 0.41790 0.42241 0.42460 0.42642 Eigenvalues --- 0.44609 0.45639 0.46455 0.47619 0.48512 Eigenvalues --- 0.48881 0.57260 0.576521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.79566717D-05 EMin= 1.38342838D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01735723 RMS(Int)= 0.00007895 Iteration 2 RMS(Cart)= 0.00013845 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001201 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000128 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00000 0.00000 0.00000 0.00000 2.63294 R2 2.63703 -0.00002 0.00000 -0.00005 -0.00005 2.63698 R3 2.05398 -0.00002 0.00000 -0.00008 -0.00008 2.05390 R4 2.66068 -0.00007 0.00000 -0.00038 -0.00038 2.66031 R5 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 R6 2.66355 -0.00002 0.00000 -0.00026 -0.00026 2.66329 R7 2.76649 0.00008 0.00000 0.00067 0.00067 2.76716 R8 2.62871 0.00000 0.00000 0.00021 0.00021 2.62892 R9 2.05256 -0.00002 0.00000 -0.00003 -0.00003 2.05253 R10 2.64296 -0.00005 0.00000 -0.00019 -0.00019 2.64277 R11 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R12 2.05330 -0.00001 0.00000 0.00001 0.00001 2.05330 R13 2.55482 -0.00007 0.00000 -0.00098 -0.00098 2.55384 R14 2.06125 0.00002 0.00000 0.00001 0.00001 2.06126 R15 2.74360 0.00080 0.00000 0.00385 0.00385 2.74745 R16 2.05987 0.00007 0.00000 0.00011 0.00011 2.05998 R17 2.55482 -0.00007 0.00000 -0.00098 -0.00098 2.55384 R18 2.05985 0.00007 0.00000 0.00020 0.00020 2.06005 R19 2.76651 0.00008 0.00000 0.00072 0.00072 2.76723 R20 2.06124 0.00002 0.00000 0.00008 0.00008 2.06131 R21 2.66364 -0.00003 0.00000 -0.00032 -0.00032 2.66333 R22 2.66065 -0.00006 0.00000 -0.00025 -0.00025 2.66041 R23 2.62865 0.00000 0.00000 0.00015 0.00015 2.62880 R24 2.05254 -0.00002 0.00000 -0.00004 -0.00004 2.05251 R25 2.64297 -0.00004 0.00000 -0.00010 -0.00010 2.64287 R26 2.05415 -0.00001 0.00000 -0.00005 -0.00005 2.05409 R27 2.63705 -0.00002 0.00000 -0.00005 -0.00005 2.63700 R28 2.05329 -0.00001 0.00000 0.00001 0.00001 2.05331 R29 2.63287 0.00000 0.00000 -0.00003 -0.00003 2.63284 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05391 R31 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05555 A1 2.09613 0.00001 0.00000 -0.00007 -0.00007 2.09606 A2 2.08975 -0.00001 0.00000 -0.00002 -0.00002 2.08972 A3 2.09731 0.00000 0.00000 0.00009 0.00009 2.09740 A4 2.11770 0.00000 0.00000 -0.00006 -0.00006 2.11764 A5 2.08908 0.00001 0.00000 0.00019 0.00019 2.08927 A6 2.07640 0.00000 0.00000 -0.00013 -0.00013 2.07627 A7 2.05503 0.00000 0.00000 0.00027 0.00027 2.05530 A8 2.07381 -0.00005 0.00000 -0.00010 -0.00010 2.07371 A9 2.15435 0.00005 0.00000 -0.00017 -0.00017 2.15418 A10 2.11078 0.00001 0.00000 -0.00018 -0.00018 2.11060 A11 2.09204 0.00000 0.00000 0.00012 0.00012 2.09216 A12 2.08032 -0.00001 0.00000 0.00006 0.00006 2.08038 A13 2.10294 -0.00001 0.00000 -0.00004 -0.00004 2.10290 A14 2.08653 0.00001 0.00000 -0.00012 -0.00012 2.08641 A15 2.09371 0.00000 0.00000 0.00015 0.00015 2.09387 A16 2.08378 -0.00001 0.00000 0.00008 0.00008 2.08386 A17 2.10051 0.00001 0.00000 -0.00001 -0.00001 2.10050 A18 2.09889 0.00000 0.00000 -0.00007 -0.00007 2.09882 A19 2.22624 -0.00004 0.00000 -0.00032 -0.00032 2.22592 A20 2.00429 -0.00003 0.00000 -0.00007 -0.00007 2.00422 A21 2.05266 0.00006 0.00000 0.00039 0.00039 2.05305 A22 2.15718 0.00042 0.00000 0.00052 0.00046 2.15764 A23 2.08130 0.00088 0.00000 0.00349 0.00343 2.08473 A24 2.02850 -0.00056 0.00000 -0.00063 -0.00069 2.02782 A25 2.15687 0.00044 0.00000 0.00209 0.00204 2.15891 A26 2.02879 -0.00057 0.00000 -0.00163 -0.00169 2.02710 A27 2.08140 0.00087 0.00000 0.00274 0.00269 2.08409 A28 2.22650 -0.00005 0.00000 -0.00082 -0.00082 2.22568 A29 2.05270 0.00007 0.00000 0.00081 0.00081 2.05351 A30 2.00399 -0.00002 0.00000 0.00001 0.00001 2.00400 A31 2.15457 0.00004 0.00000 -0.00028 -0.00028 2.15429 A32 2.07359 -0.00004 0.00000 0.00013 0.00013 2.07372 A33 2.05502 0.00000 0.00000 0.00015 0.00015 2.05517 A34 2.11064 0.00001 0.00000 0.00004 0.00004 2.11069 A35 2.09209 0.00000 0.00000 -0.00016 -0.00016 2.09192 A36 2.08042 -0.00001 0.00000 0.00011 0.00011 2.08053 A37 2.10305 -0.00001 0.00000 -0.00016 -0.00016 2.10289 A38 2.08653 0.00001 0.00000 0.00002 0.00002 2.08655 A39 2.09360 0.00000 0.00000 0.00014 0.00014 2.09374 A40 2.08382 -0.00001 0.00000 0.00002 0.00002 2.08384 A41 2.09878 0.00000 0.00000 -0.00006 -0.00006 2.09872 A42 2.10058 0.00001 0.00000 0.00004 0.00004 2.10063 A43 2.09597 0.00001 0.00000 0.00007 0.00007 2.09604 A44 2.09738 0.00000 0.00000 -0.00002 -0.00002 2.09736 A45 2.08984 -0.00001 0.00000 -0.00006 -0.00006 2.08978 A46 2.11786 0.00000 0.00000 -0.00013 -0.00013 2.11772 A47 2.07629 0.00000 0.00000 -0.00008 -0.00008 2.07621 A48 2.08903 0.00001 0.00000 0.00021 0.00021 2.08924 D1 0.00349 0.00000 0.00000 0.00010 0.00010 0.00360 D2 3.14144 0.00000 0.00000 -0.00018 -0.00018 3.14126 D3 -3.13968 0.00000 0.00000 0.00028 0.00028 -3.13940 D4 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D5 0.00137 0.00000 0.00000 0.00009 0.00009 0.00146 D6 3.13937 0.00000 0.00000 -0.00014 -0.00014 3.13923 D7 -3.13863 0.00000 0.00000 -0.00009 -0.00009 -3.13873 D8 -0.00063 0.00000 0.00000 -0.00032 -0.00032 -0.00095 D9 -0.00698 -0.00001 0.00000 -0.00034 -0.00034 -0.00731 D10 3.13364 -0.00001 0.00000 -0.00100 -0.00100 3.13264 D11 3.13824 0.00000 0.00000 -0.00006 -0.00006 3.13818 D12 -0.00433 -0.00001 0.00000 -0.00072 -0.00072 -0.00505 D13 0.00578 0.00000 0.00000 0.00038 0.00038 0.00616 D14 -3.12563 0.00001 0.00000 0.00044 0.00044 -3.12519 D15 -3.13479 0.00001 0.00000 0.00109 0.00109 -3.13371 D16 0.01698 0.00002 0.00000 0.00114 0.00114 0.01812 D17 -3.03870 0.00000 0.00000 0.00538 0.00538 -3.03332 D18 0.10487 0.00007 0.00000 0.00542 0.00542 0.11029 D19 0.10186 -0.00001 0.00000 0.00467 0.00467 0.10653 D20 -3.03775 0.00006 0.00000 0.00471 0.00471 -3.03305 D21 -0.00113 0.00000 0.00000 -0.00020 -0.00020 -0.00133 D22 -3.13914 0.00000 0.00000 0.00002 0.00002 -3.13912 D23 3.13035 -0.00001 0.00000 -0.00026 -0.00026 3.13009 D24 -0.00766 -0.00001 0.00000 -0.00003 -0.00003 -0.00769 D25 -0.00254 0.00000 0.00000 -0.00004 -0.00004 -0.00258 D26 -3.14054 0.00000 0.00000 0.00019 0.00019 -3.14035 D27 3.13546 0.00000 0.00000 -0.00026 -0.00026 3.13520 D28 -0.00254 0.00000 0.00000 -0.00004 -0.00004 -0.00258 D29 3.02947 0.00225 0.00000 0.00909 0.00911 3.03859 D30 0.08783 -0.00224 0.00000 -0.01148 -0.01150 0.07633 D31 -0.11414 0.00218 0.00000 0.00905 0.00907 -0.10507 D32 -3.05579 -0.00231 0.00000 -0.01153 -0.01154 -3.06733 D33 -2.45044 -0.00846 0.00000 0.00000 0.00000 -2.45044 D34 0.49725 -0.00396 0.00000 0.01931 0.01930 0.51655 D35 0.49675 -0.00395 0.00000 0.02044 0.02043 0.51718 D36 -2.83875 0.00056 0.00000 0.03975 0.03973 -2.79902 D37 3.02906 0.00224 0.00000 0.00842 0.00844 3.03750 D38 -0.11521 0.00217 0.00000 0.00908 0.00910 -0.10611 D39 0.08689 -0.00225 0.00000 -0.01098 -0.01100 0.07589 D40 -3.05739 -0.00231 0.00000 -0.01032 -0.01033 -3.06772 D41 0.09099 -0.00001 0.00000 0.00839 0.00839 0.09937 D42 -3.04883 0.00001 0.00000 0.00966 0.00966 -3.03917 D43 -3.04799 0.00006 0.00000 0.00774 0.00774 -3.04025 D44 0.09538 0.00007 0.00000 0.00901 0.00901 0.10439 D45 -3.13458 0.00002 0.00000 0.00223 0.00223 -3.13236 D46 0.01616 0.00002 0.00000 0.00277 0.00277 0.01893 D47 0.00525 0.00000 0.00000 0.00096 0.00096 0.00622 D48 -3.12719 0.00001 0.00000 0.00151 0.00151 -3.12568 D49 3.13356 -0.00002 0.00000 -0.00213 -0.00213 3.13143 D50 -0.00439 -0.00001 0.00000 -0.00151 -0.00151 -0.00590 D51 -0.00636 -0.00001 0.00000 -0.00093 -0.00093 -0.00729 D52 3.13888 0.00000 0.00000 -0.00031 -0.00031 3.13857 D53 -0.00101 0.00000 0.00000 -0.00022 -0.00022 -0.00123 D54 -3.13920 0.00000 0.00000 0.00032 0.00032 -3.13888 D55 3.13149 -0.00001 0.00000 -0.00076 -0.00076 3.13073 D56 -0.00670 0.00000 0.00000 -0.00022 -0.00022 -0.00692 D57 -0.00231 0.00000 0.00000 -0.00059 -0.00059 -0.00291 D58 -3.14060 0.00000 0.00000 -0.00022 -0.00022 -3.14082 D59 3.13586 0.00000 0.00000 -0.00114 -0.00114 3.13473 D60 -0.00242 0.00000 0.00000 -0.00076 -0.00076 -0.00318 D61 0.00123 0.00000 0.00000 0.00063 0.00063 0.00186 D62 -3.13893 0.00000 0.00000 0.00055 0.00055 -3.13838 D63 3.13952 0.00000 0.00000 0.00025 0.00025 3.13977 D64 -0.00065 0.00000 0.00000 0.00018 0.00018 -0.00047 D65 0.00320 0.00000 0.00000 0.00015 0.00015 0.00335 D66 3.14113 0.00000 0.00000 -0.00048 -0.00048 3.14064 D67 -3.13981 0.00000 0.00000 0.00022 0.00022 -3.13959 D68 -0.00189 0.00000 0.00000 -0.00041 -0.00041 -0.00230 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.068379 0.001800 NO RMS Displacement 0.017364 0.001200 NO Predicted change in Energy=-2.935424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046251 1.130700 -0.149915 2 6 0 1.810083 1.360454 1.203855 3 6 0 1.237927 0.370748 2.025405 4 6 0 0.901740 -0.862079 1.430938 5 6 0 1.136142 -1.091480 0.078986 6 6 0 1.711022 -0.098051 -0.720011 7 1 0 1.891364 -0.280903 -1.775785 8 1 0 0.865879 -2.049937 -0.356747 9 1 0 0.444328 -1.644450 2.029598 10 6 0 1.024397 0.667346 3.443384 11 6 0 0.601204 -0.180192 4.407212 12 6 0 0.535394 0.171485 5.816391 13 6 0 0.873399 -0.672443 6.816344 14 6 0 0.954724 -0.372537 8.247350 15 6 0 0.566606 0.862157 8.805223 16 6 0 0.676241 1.095196 10.172277 17 6 0 1.174635 0.103629 11.023353 18 6 0 1.559328 -1.127041 10.489764 19 6 0 1.448156 -1.360339 9.120703 20 1 0 1.750714 -2.321663 8.711416 21 1 0 1.945521 -1.907630 11.140035 22 1 0 1.257930 0.289572 12.090642 23 1 0 0.367877 2.054922 10.578926 24 1 0 0.167243 1.643226 8.164803 25 1 0 1.116078 -1.701946 6.549748 26 1 0 0.355098 1.222844 6.041181 27 1 0 0.448347 -1.232297 4.166345 28 1 0 1.235710 1.697579 3.732782 29 1 0 2.074149 2.320504 1.641767 30 1 0 2.491190 1.912626 -0.759771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.441912 1.407773 0.000000 4 C 2.789296 2.411702 1.409353 0.000000 5 C 2.412215 2.780559 2.436600 1.391166 0.000000 6 C 1.395427 2.416260 2.825049 2.421829 1.398494 7 H 2.158718 3.402780 3.911608 3.405905 2.160456 8 H 3.398898 3.867527 3.416545 2.146650 1.086988 9 H 3.875293 3.402438 2.165835 1.086151 2.142258 10 C 3.764397 2.472487 1.464319 2.530638 3.798043 11 C 4.957218 3.754527 2.526253 3.068143 4.455351 12 C 6.228932 4.930919 3.860677 4.520471 5.905403 13 C 7.290794 6.042357 4.916729 5.388819 6.755488 14 C 8.600304 7.303815 6.272581 6.834174 8.201949 15 C 9.080527 7.718506 6.830673 7.580593 8.960373 16 C 10.412773 9.043702 8.198282 8.960624 10.337678 17 C 11.254178 9.919977 9.002135 9.644766 11.009493 18 C 10.887482 9.616580 8.601863 9.086527 10.419436 19 C 9.618075 8.379152 7.306443 7.725239 9.051093 20 H 9.514691 8.362115 7.225978 7.473721 8.741275 21 H 11.692073 10.460707 9.421686 9.820857 11.120611 22 H 12.294722 10.953255 10.065584 10.727650 12.091402 23 H 10.898585 9.510741 8.761058 9.616631 10.988121 24 H 8.539783 7.157770 6.360642 7.222256 8.590565 25 H 7.333117 6.199880 4.978010 5.191680 6.499525 26 H 6.418580 5.053280 4.199037 5.089211 6.443128 27 H 5.173698 4.165696 2.788693 2.797334 4.147215 28 H 4.006702 2.615153 2.162318 3.458594 4.597715 29 H 2.150939 1.087747 2.155921 3.398210 3.868305 30 H 1.086877 2.150495 3.421295 3.876150 3.400635 6 7 8 9 10 6 C 0.000000 7 H 1.086561 0.000000 8 H 2.157796 2.488929 0.000000 9 H 3.399443 4.293496 2.456983 0.000000 10 C 4.288490 5.374992 4.674372 2.771222 0.000000 11 C 5.246605 6.316970 5.124579 2.796733 1.351435 12 C 6.646751 7.725570 6.568985 4.200680 2.473087 13 C 7.604485 8.661076 7.304162 4.903248 3.632450 14 C 9.003383 10.067220 8.766530 6.367002 4.915720 15 C 9.641669 10.724705 9.618292 7.225450 5.384872 16 C 11.006205 12.088273 10.990367 8.594339 6.751464 17 C 11.757338 12.824956 11.586192 9.191124 7.602386 18 C 11.257926 12.299183 10.907768 8.548997 7.290915 19 C 9.924824 10.958789 9.520328 7.167437 6.043428 20 H 9.690090 10.684843 9.115280 6.841926 6.100317 21 H 11.999594 13.017972 11.548241 9.237040 8.168072 22 H 12.824523 13.892605 12.671404 10.277499 8.658656 23 H 11.580384 12.665542 11.691313 9.315696 7.298790 24 H 9.184510 10.270840 9.313664 6.966084 4.896820 25 H 7.468322 8.481446 6.919781 4.570154 3.907870 26 H 7.021183 8.107177 7.204545 4.931748 2.739541 27 H 5.172749 6.188405 4.615325 2.176137 2.112617 28 H 4.824684 5.889701 5.559217 3.833573 1.090772 29 H 3.399893 4.298883 4.955273 4.304369 2.660965 30 H 2.157096 2.490711 4.301856 4.962158 4.622631 11 12 13 14 15 11 C 0.000000 12 C 1.453888 0.000000 13 C 2.473927 1.351432 0.000000 14 C 3.861170 2.526136 1.464355 0.000000 15 C 4.519977 3.067756 2.530763 1.409371 0.000000 16 C 5.904931 4.454978 3.798118 2.436624 1.391101 17 C 6.647007 5.246494 4.288585 2.825117 2.421810 18 C 6.229925 4.957321 3.764462 2.441975 2.789280 19 C 4.932248 3.754744 2.472573 1.407826 2.411670 20 H 4.943019 4.009235 2.660997 2.155934 3.398180 21 H 7.079699 5.886626 4.622709 3.421376 3.876142 22 H 7.725740 6.316821 5.375086 3.911677 3.405842 23 H 6.568121 5.124172 4.674515 3.416605 2.146672 24 H 4.199126 2.795818 2.771159 2.165696 1.086139 25 H 2.677927 2.093980 1.090799 2.162225 3.458860 26 H 2.167702 1.090134 2.112256 2.787825 2.795489 27 H 1.090095 2.168140 2.741643 4.201216 5.091161 28 H 2.093676 2.675973 3.905974 4.974501 5.184139 29 H 4.008832 4.941005 6.097194 7.220755 7.464219 30 H 5.886395 7.078319 8.166844 9.418648 9.813084 16 17 18 19 20 16 C 0.000000 17 C 1.398546 0.000000 18 C 2.412255 1.395441 0.000000 19 C 2.780524 2.416215 1.393240 0.000000 20 H 3.868273 3.399848 2.150878 1.087751 0.000000 21 H 3.400675 2.157091 1.086884 2.150489 2.471349 22 H 2.160443 1.086562 2.158806 3.402783 4.298902 23 H 1.086980 2.157758 3.398881 3.867483 4.955233 24 H 2.142282 3.399487 3.875271 3.402336 4.304244 25 H 4.597844 4.824591 4.006334 2.614724 2.336583 26 H 4.145525 5.171684 5.173202 4.165461 4.652035 27 H 6.445183 7.023586 6.421137 5.055856 4.851861 28 H 6.491762 7.463032 7.330759 6.198846 6.419216 29 H 8.730700 9.681830 9.509872 8.359124 8.463703 30 H 11.111791 11.993657 11.690166 10.460592 10.401004 21 22 23 24 25 21 H 0.000000 22 H 2.490810 0.000000 23 H 4.301816 2.488763 0.000000 24 H 4.962143 4.293506 2.457181 0.000000 25 H 4.669156 5.889633 5.559508 3.833910 0.000000 26 H 6.190930 6.187251 4.613419 2.172965 3.064657 27 H 7.164493 8.109624 7.206488 4.933084 2.519335 28 H 8.268541 8.475660 6.910175 4.559319 4.416603 29 H 10.397632 10.675668 9.102456 6.829714 6.417654 30 H 12.509896 13.011085 11.536669 9.226122 8.269530 26 27 28 29 30 26 H 0.000000 27 H 3.090538 0.000000 28 H 2.515862 3.064652 0.000000 29 H 4.849210 4.651787 2.337382 0.000000 30 H 7.161818 6.191152 4.669636 2.471371 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3638645 0.1460047 0.1405390 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4889351832 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002148 -0.000573 0.000037 Rot= 1.000000 0.000003 0.000011 -0.000086 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111280105 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009863 -0.000006608 0.000005008 2 6 0.000005353 0.000027409 0.000019091 3 6 -0.000033800 -0.000058469 0.000039439 4 6 0.000046033 0.000000241 -0.000099086 5 6 -0.000047820 -0.000019053 0.000094369 6 6 0.000006181 0.000010706 -0.000037932 7 1 0.000004965 -0.000000028 0.000005802 8 1 0.000002538 0.000005003 -0.000017131 9 1 -0.000009984 0.000011596 -0.000009907 10 6 -0.007115177 0.002475563 -0.000952060 11 6 0.007111675 -0.005012189 0.001591620 12 6 0.007192526 0.005129836 -0.000873956 13 6 -0.007155575 -0.002602309 0.000241814 14 6 0.000020670 0.000029035 0.000017187 15 6 -0.000012673 0.000036018 0.000047554 16 6 -0.000011788 -0.000037093 -0.000054521 17 6 -0.000013213 0.000012886 0.000009222 18 6 0.000017828 -0.000011794 0.000038014 19 6 -0.000019093 0.000001011 -0.000074485 20 1 0.000001972 -0.000005467 0.000017609 21 1 0.000001487 0.000002668 0.000001576 22 1 -0.000007179 -0.000012150 -0.000005469 23 1 0.000016312 0.000014209 0.000010216 24 1 0.000005997 0.000003133 0.000015018 25 1 -0.000005283 0.000020693 -0.000005494 26 1 -0.000020489 -0.000004391 -0.000035198 27 1 -0.000009511 -0.000014651 0.000045092 28 1 0.000015044 -0.000000860 -0.000005365 29 1 0.000007381 0.000004411 -0.000016655 30 1 -0.000004242 0.000000643 -0.000011373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007192526 RMS 0.001740989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007982064 RMS 0.000937152 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-05 DEPred=-2.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 9.9379D-01 1.8169D-01 Trust test= 1.01D+00 RLast= 6.06D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00166 0.01469 0.01736 0.01850 Eigenvalues --- 0.01974 0.02050 0.02072 0.02091 0.02101 Eigenvalues --- 0.02143 0.02146 0.02167 0.02170 0.02309 Eigenvalues --- 0.02335 0.02348 0.02450 0.02542 0.02576 Eigenvalues --- 0.02617 0.02701 0.02725 0.02762 0.02823 Eigenvalues --- 0.02991 0.11886 0.12183 0.12762 0.12976 Eigenvalues --- 0.13725 0.14165 0.14736 0.14772 0.15308 Eigenvalues --- 0.15735 0.15854 0.15968 0.15983 0.16028 Eigenvalues --- 0.16735 0.18195 0.19770 0.20533 0.21281 Eigenvalues --- 0.22041 0.22069 0.22194 0.22862 0.23032 Eigenvalues --- 0.24383 0.25748 0.32587 0.33483 0.34030 Eigenvalues --- 0.34812 0.34961 0.35003 0.35081 0.35112 Eigenvalues --- 0.35157 0.35182 0.35200 0.35215 0.35226 Eigenvalues --- 0.35275 0.35321 0.35440 0.35914 0.37831 Eigenvalues --- 0.38528 0.41790 0.42241 0.42457 0.42638 Eigenvalues --- 0.44615 0.45641 0.46455 0.47613 0.48513 Eigenvalues --- 0.48882 0.57260 0.576441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.84415208D-07 EMin= 1.38425857D-03 Quartic linear search produced a step of 0.01985. Iteration 1 RMS(Cart)= 0.00257973 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00002 0.00000 0.00006 0.00006 2.63300 R2 2.63698 0.00000 0.00000 -0.00001 -0.00001 2.63697 R3 2.05390 0.00001 0.00000 0.00002 0.00001 2.05391 R4 2.66031 0.00004 -0.00001 0.00006 0.00005 2.66036 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66329 0.00002 -0.00001 0.00005 0.00005 2.66334 R7 2.76716 0.00003 0.00001 0.00009 0.00010 2.76727 R8 2.62892 -0.00006 0.00000 -0.00014 -0.00014 2.62878 R9 2.05253 -0.00001 0.00000 -0.00002 -0.00002 2.05250 R10 2.64277 0.00002 0.00000 0.00006 0.00006 2.64283 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05329 R13 2.55384 0.00001 -0.00002 -0.00002 -0.00004 2.55381 R14 2.06126 0.00000 0.00000 0.00001 0.00001 2.06127 R15 2.74745 -0.00001 0.00008 -0.00003 0.00004 2.74749 R16 2.05998 0.00001 0.00000 0.00005 0.00006 2.06004 R17 2.55384 -0.00001 -0.00002 0.00000 -0.00002 2.55382 R18 2.06005 -0.00001 0.00000 -0.00003 -0.00002 2.06003 R19 2.76723 0.00003 0.00001 0.00004 0.00005 2.76728 R20 2.06131 -0.00002 0.00000 -0.00004 -0.00004 2.06127 R21 2.66333 0.00004 -0.00001 0.00009 0.00009 2.66341 R22 2.66041 -0.00001 0.00000 -0.00003 -0.00003 2.66037 R23 2.62880 -0.00003 0.00000 -0.00009 -0.00009 2.62871 R24 2.05251 -0.00001 0.00000 -0.00001 -0.00001 2.05249 R25 2.64287 0.00000 0.00000 0.00001 0.00001 2.64288 R26 2.05409 0.00001 0.00000 0.00004 0.00004 2.05413 R27 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R28 2.05331 -0.00001 0.00000 -0.00003 -0.00003 2.05328 R29 2.63284 0.00003 0.00000 0.00008 0.00008 2.63292 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09606 0.00001 0.00000 0.00004 0.00004 2.09610 A2 2.08972 0.00001 0.00000 0.00004 0.00004 2.08976 A3 2.09740 -0.00001 0.00000 -0.00008 -0.00007 2.09733 A4 2.11764 0.00000 0.00000 -0.00003 -0.00003 2.11760 A5 2.08927 -0.00002 0.00000 -0.00012 -0.00011 2.08916 A6 2.07627 0.00002 0.00000 0.00015 0.00015 2.07642 A7 2.05530 -0.00003 0.00001 -0.00006 -0.00006 2.05524 A8 2.07371 -0.00004 0.00000 -0.00006 -0.00007 2.07364 A9 2.15418 0.00007 0.00000 0.00013 0.00012 2.15430 A10 2.11060 0.00003 0.00000 0.00010 0.00009 2.11069 A11 2.09216 -0.00001 0.00000 -0.00011 -0.00011 2.09205 A12 2.08038 -0.00002 0.00000 0.00001 0.00001 2.08039 A13 2.10290 0.00000 0.00000 -0.00002 -0.00002 2.10288 A14 2.08641 0.00002 0.00000 0.00014 0.00014 2.08655 A15 2.09387 -0.00002 0.00000 -0.00013 -0.00012 2.09374 A16 2.08386 -0.00001 0.00000 -0.00002 -0.00002 2.08384 A17 2.10050 0.00000 0.00000 -0.00002 -0.00002 2.10048 A18 2.09882 0.00001 0.00000 0.00005 0.00004 2.09886 A19 2.22592 0.00003 -0.00001 0.00000 0.00000 2.22592 A20 2.00422 -0.00002 0.00000 -0.00010 -0.00011 2.00411 A21 2.05305 -0.00001 0.00001 0.00010 0.00011 2.05316 A22 2.15764 0.00025 0.00001 0.00053 0.00054 2.15817 A23 2.08473 0.00060 0.00007 -0.00003 0.00004 2.08477 A24 2.02782 -0.00026 -0.00001 -0.00053 -0.00054 2.02727 A25 2.15891 0.00007 0.00004 -0.00070 -0.00066 2.15825 A26 2.02710 -0.00016 -0.00003 0.00031 0.00027 2.02737 A27 2.08409 0.00068 0.00005 0.00048 0.00054 2.08462 A28 2.22568 0.00005 -0.00002 0.00025 0.00023 2.22591 A29 2.05351 -0.00004 0.00002 -0.00017 -0.00016 2.05335 A30 2.00400 -0.00002 0.00000 -0.00007 -0.00007 2.00392 A31 2.15429 0.00007 -0.00001 0.00020 0.00020 2.15449 A32 2.07372 -0.00007 0.00000 -0.00023 -0.00022 2.07350 A33 2.05517 0.00000 0.00000 0.00003 0.00003 2.05520 A34 2.11069 -0.00001 0.00000 -0.00007 -0.00007 2.11062 A35 2.09192 0.00002 0.00000 0.00009 0.00008 2.09201 A36 2.08053 -0.00001 0.00000 -0.00002 -0.00002 2.08051 A37 2.10289 0.00002 0.00000 0.00007 0.00007 2.10296 A38 2.08655 0.00000 0.00000 0.00001 0.00001 2.08656 A39 2.09374 -0.00002 0.00000 -0.00008 -0.00008 2.09366 A40 2.08384 0.00000 0.00000 0.00001 0.00001 2.08384 A41 2.09872 0.00001 0.00000 0.00009 0.00009 2.09880 A42 2.10063 -0.00001 0.00000 -0.00009 -0.00009 2.10054 A43 2.09604 -0.00001 0.00000 -0.00005 -0.00005 2.09599 A44 2.09736 0.00000 0.00000 -0.00002 -0.00002 2.09734 A45 2.08978 0.00001 0.00000 0.00007 0.00007 2.08985 A46 2.11772 0.00000 0.00000 0.00001 0.00001 2.11773 A47 2.07621 0.00002 0.00000 0.00012 0.00012 2.07633 A48 2.08924 -0.00002 0.00000 -0.00013 -0.00013 2.08912 D1 0.00360 0.00000 0.00000 0.00012 0.00012 0.00372 D2 3.14126 0.00000 0.00000 0.00018 0.00017 3.14144 D3 -3.13940 0.00000 0.00001 -0.00016 -0.00016 -3.13956 D4 -0.00173 0.00000 0.00000 -0.00011 -0.00011 -0.00184 D5 0.00146 0.00000 0.00000 0.00005 0.00005 0.00151 D6 3.13923 0.00000 0.00000 0.00000 -0.00001 3.13923 D7 -3.13873 0.00001 0.00000 0.00033 0.00033 -3.13839 D8 -0.00095 0.00001 -0.00001 0.00028 0.00027 -0.00068 D9 -0.00731 0.00000 -0.00001 -0.00015 -0.00016 -0.00747 D10 3.13264 0.00000 -0.00002 0.00019 0.00017 3.13281 D11 3.13818 0.00000 0.00000 -0.00021 -0.00021 3.13797 D12 -0.00505 0.00000 -0.00001 0.00013 0.00012 -0.00493 D13 0.00616 0.00000 0.00001 0.00002 0.00003 0.00619 D14 -3.12519 0.00001 0.00001 0.00072 0.00073 -3.12447 D15 -3.13371 -0.00001 0.00002 -0.00034 -0.00032 -3.13402 D16 0.01812 0.00000 0.00002 0.00036 0.00038 0.01850 D17 -3.03332 0.00000 0.00011 0.00181 0.00192 -3.03140 D18 0.11029 0.00000 0.00011 0.00185 0.00196 0.11224 D19 0.10653 0.00001 0.00009 0.00218 0.00227 0.10880 D20 -3.03305 0.00001 0.00009 0.00221 0.00231 -3.03074 D21 -0.00133 0.00000 0.00000 0.00014 0.00014 -0.00119 D22 -3.13912 0.00000 0.00000 0.00014 0.00015 -3.13897 D23 3.13009 -0.00001 -0.00001 -0.00055 -0.00055 3.12954 D24 -0.00769 -0.00001 0.00000 -0.00055 -0.00055 -0.00824 D25 -0.00258 0.00000 0.00000 -0.00018 -0.00018 -0.00276 D26 -3.14035 0.00000 0.00000 -0.00013 -0.00012 -3.14048 D27 3.13520 0.00000 -0.00001 -0.00018 -0.00019 3.13501 D28 -0.00258 0.00000 0.00000 -0.00013 -0.00013 -0.00271 D29 3.03859 0.00201 0.00018 0.00068 0.00086 3.03945 D30 0.07633 -0.00198 -0.00023 0.00095 0.00072 0.07705 D31 -0.10507 0.00201 0.00018 0.00064 0.00082 -0.10425 D32 -3.06733 -0.00198 -0.00023 0.00091 0.00068 -3.06665 D33 -2.45044 -0.00798 0.00000 0.00000 0.00000 -2.45044 D34 0.51655 -0.00402 0.00038 0.00065 0.00103 0.51758 D35 0.51718 -0.00403 0.00041 -0.00022 0.00019 0.51737 D36 -2.79902 -0.00007 0.00079 0.00043 0.00122 -2.79780 D37 3.03750 0.00202 0.00017 0.00108 0.00125 3.03875 D38 -0.10611 0.00201 0.00018 0.00057 0.00075 -0.10536 D39 0.07589 -0.00198 -0.00022 0.00044 0.00022 0.07611 D40 -3.06772 -0.00199 -0.00021 -0.00007 -0.00028 -3.06800 D41 0.09937 0.00000 0.00017 -0.00095 -0.00079 0.09859 D42 -3.03917 -0.00001 0.00019 -0.00164 -0.00145 -3.04062 D43 -3.04025 0.00001 0.00015 -0.00045 -0.00030 -3.04055 D44 0.10439 0.00000 0.00018 -0.00114 -0.00096 0.10343 D45 -3.13236 -0.00002 0.00004 -0.00102 -0.00097 -3.13333 D46 0.01893 -0.00001 0.00006 -0.00093 -0.00088 0.01805 D47 0.00622 0.00000 0.00002 -0.00034 -0.00032 0.00590 D48 -3.12568 0.00000 0.00003 -0.00025 -0.00022 -3.12590 D49 3.13143 0.00002 -0.00004 0.00096 0.00092 3.13235 D50 -0.00590 0.00001 -0.00003 0.00072 0.00069 -0.00521 D51 -0.00729 0.00000 -0.00002 0.00031 0.00029 -0.00700 D52 3.13857 0.00000 -0.00001 0.00007 0.00006 3.13863 D53 -0.00123 0.00000 0.00000 0.00002 0.00001 -0.00122 D54 -3.13888 0.00000 0.00001 -0.00024 -0.00023 -3.13911 D55 3.13073 0.00000 -0.00002 -0.00007 -0.00008 3.13065 D56 -0.00692 -0.00001 0.00000 -0.00032 -0.00033 -0.00725 D57 -0.00291 0.00001 -0.00001 0.00034 0.00033 -0.00258 D58 -3.14082 0.00000 0.00000 0.00020 0.00019 -3.14063 D59 3.13473 0.00001 -0.00002 0.00060 0.00057 3.13530 D60 -0.00318 0.00001 -0.00002 0.00045 0.00044 -0.00275 D61 0.00186 -0.00001 0.00001 -0.00037 -0.00036 0.00150 D62 -3.13838 0.00000 0.00001 -0.00023 -0.00022 -3.13860 D63 3.13977 -0.00001 0.00000 -0.00022 -0.00022 3.13955 D64 -0.00047 0.00000 0.00000 -0.00009 -0.00009 -0.00056 D65 0.00335 0.00000 0.00000 0.00004 0.00004 0.00339 D66 3.14064 0.00001 -0.00001 0.00028 0.00027 3.14092 D67 -3.13959 0.00000 0.00000 -0.00009 -0.00009 -3.13968 D68 -0.00230 0.00000 -0.00001 0.00015 0.00014 -0.00215 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009848 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-3.174622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046705 1.129207 -0.150983 2 6 0 1.811360 1.359643 1.202848 3 6 0 1.238296 0.370830 2.024887 4 6 0 0.900200 -0.861658 1.430739 5 6 0 1.133621 -1.091671 0.078797 6 6 0 1.709612 -0.099219 -0.720670 7 1 0 1.889321 -0.282531 -1.776464 8 1 0 0.861784 -2.049768 -0.356752 9 1 0 0.441441 -1.643025 2.029658 10 6 0 1.025512 0.668226 3.442867 11 6 0 0.603587 -0.178964 4.407529 12 6 0 0.537239 0.173229 5.816576 13 6 0 0.876586 -0.670424 6.816296 14 6 0 0.956468 -0.371372 8.247589 15 6 0 0.566165 0.862304 8.806306 16 6 0 0.673553 1.093816 10.173751 17 6 0 1.171785 0.101834 11.024444 18 6 0 1.559001 -1.127667 10.489987 19 6 0 1.450056 -1.359500 9.120456 20 1 0 1.754354 -2.320034 8.710608 21 1 0 1.945290 -1.908471 11.139941 22 1 0 1.253162 0.286508 12.092087 23 1 0 0.363756 2.052812 10.581085 24 1 0 0.166803 1.643681 8.166272 25 1 0 1.121289 -1.699299 6.549216 26 1 0 0.354487 1.224188 6.041193 27 1 0 0.451951 -1.231505 4.167659 28 1 0 1.236280 1.698842 3.731324 29 1 0 2.076784 2.319546 1.640262 30 1 0 2.492231 1.910442 -0.761308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.441940 1.407801 0.000000 4 C 2.789240 2.411707 1.409379 0.000000 5 C 2.412224 2.780605 2.436623 1.391092 0.000000 6 C 1.395424 2.416310 2.825096 2.421781 1.398526 7 H 2.158695 3.402810 3.911647 3.405863 2.160506 8 H 3.398862 3.867574 3.416615 2.146672 1.086990 9 H 3.875221 3.402398 2.165782 1.086139 2.142186 10 C 3.764452 2.472509 1.464374 2.530793 3.798144 11 C 4.957210 3.754466 2.526285 3.068441 4.455546 12 C 6.229297 4.931273 3.861015 4.520874 5.905739 13 C 7.290461 6.042001 4.916569 5.389003 6.755547 14 C 8.600951 7.304494 6.273142 6.834691 8.202401 15 C 9.082745 7.720780 6.832347 7.581730 8.961554 16 C 10.415706 9.046678 8.200344 8.961893 10.339058 17 C 11.256604 9.922444 9.003822 9.645790 11.010590 18 C 10.888598 9.617763 8.602690 9.087066 10.419939 19 C 9.618171 8.379308 7.306571 7.725408 9.051158 20 H 9.513702 8.361205 7.225368 7.473483 8.740844 21 H 11.692849 10.461564 9.422275 9.821234 11.120920 22 H 12.297667 10.956219 10.067564 10.728803 12.092676 23 H 10.902415 9.514588 8.763699 9.618251 10.989928 24 H 8.542567 7.160623 6.362772 7.223711 8.592098 25 H 7.331405 6.198143 4.976814 5.191275 6.498899 26 H 6.419943 5.054742 4.200007 5.089681 6.443634 27 H 5.173671 4.165592 2.788779 2.797937 4.147653 28 H 4.006691 2.615141 2.162302 3.458584 4.597658 29 H 2.150899 1.087748 2.156037 3.398281 3.868350 30 H 1.086885 2.150552 3.421351 3.876103 3.400630 6 7 8 9 10 6 C 0.000000 7 H 1.086554 0.000000 8 H 2.157751 2.488884 0.000000 9 H 3.399397 4.293468 2.457046 0.000000 10 C 4.288591 5.375084 4.674548 2.771314 0.000000 11 C 5.246721 6.317089 5.124934 2.797148 1.351416 12 C 6.647125 7.725937 6.569400 4.201037 2.473444 13 C 7.604346 8.660925 7.304480 4.903796 3.632380 14 C 9.003942 10.067758 8.767021 6.367498 4.916389 15 C 9.643406 10.726436 9.619209 7.226009 5.386571 16 C 11.008414 12.090495 10.991317 8.594791 6.753503 17 C 11.759141 12.826763 11.586937 9.191524 7.604111 18 C 11.258740 12.299967 10.908168 8.549369 7.291896 19 C 9.924890 10.958817 9.520504 7.167782 6.043751 20 H 9.689326 10.684022 9.115193 6.842308 6.100000 21 H 12.000126 13.018461 11.548501 9.237385 8.168862 22 H 12.826686 13.894791 12.672212 10.277863 8.660631 23 H 11.583274 12.668473 11.692539 9.316231 7.301312 24 H 9.186714 10.273041 9.314854 6.966771 4.898923 25 H 7.467103 8.480216 6.919723 4.570751 3.906885 26 H 7.022148 8.108125 7.204848 4.931622 2.740559 27 H 5.172964 6.188634 4.616039 2.177271 2.112646 28 H 4.824657 5.889655 5.559198 3.833473 1.090780 29 H 3.399888 4.298833 4.955320 4.304410 2.661094 30 H 2.157054 2.490617 4.301777 4.962092 4.622711 11 12 13 14 15 11 C 0.000000 12 C 1.453910 0.000000 13 C 2.473503 1.351424 0.000000 14 C 3.861037 2.526295 1.464382 0.000000 15 C 4.520496 3.068248 2.530960 1.409418 0.000000 16 C 5.905437 4.455450 3.798193 2.436579 1.391056 17 C 6.647199 5.246869 4.288594 2.825103 2.421823 18 C 6.229699 4.957530 3.764408 2.442003 2.789353 19 C 4.931719 3.754746 2.472417 1.407808 2.411715 20 H 4.942159 4.009134 2.660847 2.155990 3.398268 21 H 7.079317 5.886790 4.622639 3.421424 3.876213 22 H 7.725998 6.317232 5.375081 3.911649 3.405857 23 H 6.568953 5.124790 4.674681 3.416603 2.146653 24 H 4.200115 2.796520 2.771517 2.165784 1.086132 25 H 2.676986 2.093857 1.090777 2.162181 3.458964 26 H 2.167890 1.090122 2.112564 2.788616 2.796716 27 H 1.090125 2.167828 2.740511 4.200023 5.090592 28 H 2.093732 2.676645 3.906387 4.976016 5.186935 29 H 4.008820 4.941506 6.096863 7.221698 7.467110 30 H 5.886381 7.078733 8.166472 9.419420 9.815680 16 17 18 19 20 16 C 0.000000 17 C 1.398549 0.000000 18 C 2.412262 1.395440 0.000000 19 C 2.780494 2.416217 1.393281 0.000000 20 H 3.868241 3.399804 2.150835 1.087749 0.000000 21 H 3.400671 2.157076 1.086882 2.150569 2.471335 22 H 2.160487 1.086549 2.158739 3.402749 4.298796 23 H 1.087000 2.157728 3.398876 3.867475 4.955222 24 H 2.142223 3.399474 3.875337 3.402396 4.304376 25 H 4.597740 4.824344 4.005999 2.614350 2.336172 26 H 4.146907 5.173050 5.174345 4.166242 4.652625 27 H 6.444328 7.022211 6.419359 5.053987 4.849694 28 H 6.495197 7.466204 7.332996 6.200153 6.419738 29 H 8.734525 9.685048 9.511520 8.359514 8.462829 30 H 11.115305 11.996608 11.691564 10.460780 10.399932 21 22 23 24 25 21 H 0.000000 22 H 2.490694 0.000000 23 H 4.301782 2.488775 0.000000 24 H 4.962207 4.293497 2.457133 0.000000 25 H 4.668778 5.889332 5.559511 3.834244 0.000000 26 H 6.192046 6.188714 4.614902 2.174203 3.064776 27 H 7.162475 8.108197 7.206008 4.933245 2.517669 28 H 8.270611 8.479230 6.914176 4.562411 4.416005 29 H 10.398910 10.679525 9.107357 6.833274 6.415756 30 H 12.510914 13.014693 11.541255 9.229327 8.267616 26 27 28 29 30 26 H 0.000000 27 H 3.090317 0.000000 28 H 2.517608 3.064718 0.000000 29 H 4.851218 4.651644 2.337576 0.000000 30 H 7.163443 6.191066 4.669682 2.471336 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3658526 0.1459650 0.1405085 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4614892774 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000076 0.000261 0.000044 Rot= 1.000000 0.000005 -0.000007 0.000061 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111280436 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002918 -0.000001430 0.000007723 2 6 0.000001415 0.000005858 -0.000004532 3 6 -0.000012329 -0.000027718 0.000025652 4 6 0.000001953 0.000023167 -0.000018176 5 6 -0.000001543 -0.000007561 0.000013975 6 6 0.000004348 0.000005194 -0.000010153 7 1 -0.000001206 -0.000002666 0.000000531 8 1 -0.000003014 0.000001472 -0.000003478 9 1 -0.000001672 -0.000003289 0.000004118 10 6 -0.007111648 0.002476076 -0.000968993 11 6 0.007105477 -0.005036899 0.001574420 12 6 0.007174773 0.005104792 -0.000905799 13 6 -0.007149712 -0.002540672 0.000293427 14 6 -0.000007901 0.000014017 0.000000413 15 6 0.000000436 -0.000006191 0.000003273 16 6 -0.000000476 -0.000001545 -0.000008095 17 6 0.000012472 -0.000006173 -0.000003507 18 6 -0.000001892 0.000000302 0.000011619 19 6 -0.000007545 0.000000313 -0.000008144 20 1 0.000000563 -0.000000054 0.000003940 21 1 -0.000000555 -0.000002062 -0.000003361 22 1 -0.000004837 0.000002951 0.000000940 23 1 0.000002890 -0.000000527 0.000004112 24 1 0.000007615 0.000001822 0.000000607 25 1 -0.000004551 0.000008955 -0.000004562 26 1 -0.000004379 -0.000003469 -0.000012076 27 1 -0.000007110 0.000004218 0.000007821 28 1 0.000003493 -0.000005458 0.000001316 29 1 0.000004741 -0.000002206 -0.000002562 30 1 0.000003112 -0.000001218 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174773 RMS 0.001738464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007967056 RMS 0.000935177 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-07 DEPred=-3.17D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.09D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00169 0.01459 0.01735 0.01830 Eigenvalues --- 0.02002 0.02050 0.02073 0.02090 0.02102 Eigenvalues --- 0.02144 0.02161 0.02170 0.02210 0.02308 Eigenvalues --- 0.02346 0.02384 0.02446 0.02542 0.02573 Eigenvalues --- 0.02618 0.02697 0.02726 0.02767 0.02824 Eigenvalues --- 0.02986 0.11735 0.12144 0.12789 0.12907 Eigenvalues --- 0.13511 0.14170 0.14619 0.14752 0.15257 Eigenvalues --- 0.15735 0.15822 0.15969 0.15971 0.16008 Eigenvalues --- 0.16539 0.18189 0.19788 0.20443 0.21233 Eigenvalues --- 0.22000 0.22069 0.22177 0.22863 0.22992 Eigenvalues --- 0.24138 0.24959 0.32600 0.33475 0.34009 Eigenvalues --- 0.34780 0.34953 0.34976 0.35078 0.35106 Eigenvalues --- 0.35156 0.35182 0.35197 0.35215 0.35226 Eigenvalues --- 0.35275 0.35332 0.35440 0.35816 0.37777 Eigenvalues --- 0.38673 0.41723 0.42230 0.42525 0.42598 Eigenvalues --- 0.44615 0.45627 0.46466 0.47571 0.48516 Eigenvalues --- 0.48865 0.57242 0.576201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.07159771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06305 -0.06305 Iteration 1 RMS(Cart)= 0.00063571 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 0.00000 0.00000 -0.00001 -0.00001 2.63299 R2 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66036 0.00001 0.00000 0.00002 0.00002 2.66038 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66334 -0.00001 0.00000 -0.00003 -0.00002 2.66331 R7 2.76727 -0.00001 0.00001 -0.00005 -0.00004 2.76723 R8 2.62878 0.00000 -0.00001 0.00000 -0.00001 2.62877 R9 2.05250 0.00001 0.00000 0.00002 0.00002 2.05252 R10 2.64283 0.00000 0.00000 0.00001 0.00001 2.64284 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55381 0.00000 0.00000 0.00000 0.00000 2.55380 R14 2.06127 0.00000 0.00000 -0.00001 -0.00001 2.06126 R15 2.74749 0.00001 0.00000 0.00007 0.00007 2.74757 R16 2.06004 0.00000 0.00000 -0.00001 -0.00001 2.06003 R17 2.55382 0.00000 0.00000 -0.00001 -0.00001 2.55381 R18 2.06003 -0.00001 0.00000 -0.00002 -0.00002 2.06002 R19 2.76728 0.00000 0.00000 -0.00001 0.00000 2.76728 R20 2.06127 -0.00001 0.00000 -0.00002 -0.00002 2.06125 R21 2.66341 -0.00001 0.00001 -0.00002 -0.00002 2.66339 R22 2.66037 0.00000 0.00000 0.00001 0.00000 2.66038 R23 2.62871 0.00000 -0.00001 -0.00001 -0.00001 2.62870 R24 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R25 2.64288 0.00000 0.00000 0.00001 0.00001 2.64288 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63700 -0.00001 0.00000 -0.00002 -0.00002 2.63698 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63292 0.00000 0.00000 0.00001 0.00001 2.63293 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A2 2.08976 0.00000 0.00000 -0.00001 -0.00001 2.08975 A3 2.09733 0.00000 0.00000 0.00000 -0.00001 2.09732 A4 2.11760 0.00000 0.00000 0.00002 0.00001 2.11762 A5 2.08916 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A6 2.07642 0.00000 0.00001 0.00001 0.00002 2.07643 A7 2.05524 -0.00001 0.00000 -0.00004 -0.00004 2.05520 A8 2.07364 -0.00001 0.00000 -0.00005 -0.00006 2.07359 A9 2.15430 0.00002 0.00001 0.00009 0.00009 2.15440 A10 2.11069 0.00001 0.00001 0.00003 0.00004 2.11073 A11 2.09205 0.00000 -0.00001 -0.00001 -0.00002 2.09204 A12 2.08039 0.00000 0.00000 -0.00002 -0.00002 2.08038 A13 2.10288 0.00000 0.00000 0.00000 0.00000 2.10289 A14 2.08655 0.00000 0.00001 0.00001 0.00002 2.08657 A15 2.09374 0.00000 -0.00001 -0.00001 -0.00002 2.09372 A16 2.08384 -0.00001 0.00000 -0.00003 -0.00003 2.08381 A17 2.10048 0.00000 0.00000 0.00002 0.00002 2.10050 A18 2.09886 0.00000 0.00000 0.00000 0.00001 2.09887 A19 2.22592 0.00000 0.00000 0.00004 0.00004 2.22595 A20 2.00411 0.00000 -0.00001 0.00000 -0.00001 2.00410 A21 2.05316 0.00000 0.00001 -0.00004 -0.00003 2.05313 A22 2.15817 0.00018 0.00003 0.00000 0.00003 2.15821 A23 2.08477 0.00059 0.00000 0.00009 0.00009 2.08486 A24 2.02727 -0.00019 -0.00003 -0.00006 -0.00009 2.02718 A25 2.15825 0.00016 -0.00004 -0.00006 -0.00011 2.15815 A26 2.02737 -0.00018 0.00002 -0.00006 -0.00004 2.02733 A27 2.08462 0.00060 0.00003 0.00014 0.00018 2.08480 A28 2.22591 0.00001 0.00001 0.00005 0.00007 2.22598 A29 2.05335 -0.00001 -0.00001 -0.00008 -0.00009 2.05326 A30 2.00392 0.00000 0.00000 0.00003 0.00002 2.00394 A31 2.15449 0.00001 0.00001 0.00003 0.00004 2.15453 A32 2.07350 -0.00001 -0.00001 -0.00002 -0.00004 2.07346 A33 2.05520 0.00000 0.00000 -0.00001 0.00000 2.05519 A34 2.11062 0.00000 0.00000 -0.00001 -0.00001 2.11061 A35 2.09201 0.00000 0.00001 -0.00001 0.00000 2.09200 A36 2.08051 0.00000 0.00000 0.00002 0.00002 2.08053 A37 2.10296 0.00000 0.00000 0.00002 0.00002 2.10298 A38 2.08656 0.00000 0.00000 0.00002 0.00002 2.08658 A39 2.09366 -0.00001 -0.00001 -0.00003 -0.00004 2.09362 A40 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A41 2.09880 0.00000 0.00001 -0.00004 -0.00003 2.09877 A42 2.10054 0.00001 -0.00001 0.00004 0.00003 2.10057 A43 2.09599 0.00000 0.00000 -0.00002 -0.00002 2.09597 A44 2.09734 0.00001 0.00000 0.00004 0.00003 2.09737 A45 2.08985 0.00000 0.00000 -0.00001 -0.00001 2.08984 A46 2.11773 0.00000 0.00000 0.00002 0.00002 2.11775 A47 2.07633 0.00000 0.00001 0.00002 0.00002 2.07635 A48 2.08912 -0.00001 -0.00001 -0.00004 -0.00005 2.08907 D1 0.00372 0.00000 0.00001 -0.00005 -0.00004 0.00368 D2 3.14144 0.00000 0.00001 -0.00008 -0.00007 3.14136 D3 -3.13956 0.00000 -0.00001 0.00002 0.00001 -3.13954 D4 -0.00184 0.00000 -0.00001 -0.00001 -0.00002 -0.00186 D5 0.00151 0.00000 0.00000 0.00000 0.00001 0.00151 D6 3.13923 0.00000 0.00000 0.00005 0.00005 3.13928 D7 -3.13839 0.00000 0.00002 -0.00007 -0.00005 -3.13844 D8 -0.00068 0.00000 0.00002 -0.00002 0.00000 -0.00068 D9 -0.00747 0.00000 -0.00001 0.00003 0.00002 -0.00746 D10 3.13281 0.00000 0.00001 -0.00003 -0.00002 3.13279 D11 3.13797 0.00000 -0.00001 0.00006 0.00005 3.13802 D12 -0.00493 0.00000 0.00001 0.00001 0.00001 -0.00492 D13 0.00619 0.00000 0.00000 0.00004 0.00004 0.00623 D14 -3.12447 0.00000 0.00005 -0.00021 -0.00017 -3.12464 D15 -3.13402 0.00000 -0.00002 0.00010 0.00008 -3.13395 D16 0.01850 0.00000 0.00002 -0.00016 -0.00013 0.01837 D17 -3.03140 0.00000 0.00012 -0.00092 -0.00080 -3.03220 D18 0.11224 0.00000 0.00012 -0.00095 -0.00083 0.11142 D19 0.10880 0.00000 0.00014 -0.00098 -0.00083 0.10797 D20 -3.03074 0.00000 0.00015 -0.00101 -0.00086 -3.03160 D21 -0.00119 0.00000 0.00001 -0.00008 -0.00007 -0.00127 D22 -3.13897 0.00000 0.00001 -0.00007 -0.00006 -3.13903 D23 3.12954 0.00000 -0.00003 0.00017 0.00013 3.12967 D24 -0.00824 0.00000 -0.00003 0.00018 0.00015 -0.00809 D25 -0.00276 0.00000 -0.00001 0.00006 0.00005 -0.00271 D26 -3.14048 0.00000 -0.00001 0.00001 0.00000 -3.14048 D27 3.13501 0.00000 -0.00001 0.00005 0.00004 3.13505 D28 -0.00271 0.00000 -0.00001 0.00000 -0.00001 -0.00272 D29 3.03945 0.00199 0.00005 -0.00005 0.00000 3.03945 D30 0.07705 -0.00199 0.00005 -0.00023 -0.00018 0.07686 D31 -0.10425 0.00199 0.00005 -0.00002 0.00003 -0.10422 D32 -3.06665 -0.00199 0.00004 -0.00020 -0.00015 -3.06680 D33 -2.45044 -0.00797 0.00000 0.00000 0.00000 -2.45044 D34 0.51758 -0.00403 0.00006 0.00015 0.00022 0.51780 D35 0.51737 -0.00403 0.00001 0.00018 0.00019 0.51756 D36 -2.79780 -0.00010 0.00008 0.00034 0.00042 -2.79738 D37 3.03875 0.00199 0.00008 0.00000 0.00008 3.03883 D38 -0.10536 0.00199 0.00005 0.00005 0.00009 -0.10527 D39 0.07611 -0.00199 0.00001 -0.00014 -0.00013 0.07598 D40 -3.06800 -0.00199 -0.00002 -0.00010 -0.00011 -3.06812 D41 0.09859 0.00000 -0.00005 -0.00019 -0.00024 0.09835 D42 -3.04062 0.00000 -0.00009 -0.00012 -0.00021 -3.04083 D43 -3.04055 0.00000 -0.00002 -0.00024 -0.00026 -3.04080 D44 0.10343 0.00000 -0.00006 -0.00017 -0.00023 0.10320 D45 -3.13333 0.00000 -0.00006 0.00003 -0.00003 -3.13337 D46 0.01805 0.00000 -0.00006 -0.00007 -0.00012 0.01793 D47 0.00590 0.00000 -0.00002 -0.00004 -0.00006 0.00584 D48 -3.12590 0.00000 -0.00001 -0.00014 -0.00015 -3.12605 D49 3.13235 0.00000 0.00006 -0.00007 -0.00001 3.13234 D50 -0.00521 0.00000 0.00004 0.00002 0.00007 -0.00514 D51 -0.00700 0.00000 0.00002 0.00000 0.00002 -0.00698 D52 3.13863 0.00000 0.00000 0.00009 0.00009 3.13872 D53 -0.00122 0.00000 0.00000 0.00006 0.00007 -0.00115 D54 -3.13911 0.00000 -0.00001 0.00004 0.00003 -3.13908 D55 3.13065 0.00000 -0.00001 0.00016 0.00016 3.13080 D56 -0.00725 0.00000 -0.00002 0.00014 0.00012 -0.00713 D57 -0.00258 0.00000 0.00002 -0.00005 -0.00003 -0.00260 D58 -3.14063 0.00000 0.00001 0.00005 0.00006 -3.14056 D59 3.13530 0.00000 0.00004 -0.00003 0.00001 3.13531 D60 -0.00275 0.00000 0.00003 0.00008 0.00010 -0.00264 D61 0.00150 0.00000 -0.00002 0.00001 -0.00001 0.00149 D62 -3.13860 0.00000 -0.00001 -0.00002 -0.00003 -3.13864 D63 3.13955 0.00000 -0.00001 -0.00009 -0.00011 3.13944 D64 -0.00056 0.00000 -0.00001 -0.00012 -0.00012 -0.00068 D65 0.00339 0.00000 0.00000 0.00002 0.00002 0.00341 D66 3.14092 0.00000 0.00002 -0.00007 -0.00006 3.14086 D67 -3.13968 0.00000 -0.00001 0.00004 0.00004 -3.13965 D68 -0.00215 0.00000 0.00001 -0.00005 -0.00004 -0.00219 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002540 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-5.428381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046047 1.129328 -0.151240 2 6 0 1.810746 1.359810 1.202586 3 6 0 1.238338 0.370788 2.024852 4 6 0 0.900889 -0.861952 1.430889 5 6 0 1.134320 -1.092049 0.078969 6 6 0 1.709619 -0.099373 -0.720730 7 1 0 1.889339 -0.282749 -1.776510 8 1 0 0.863030 -2.050379 -0.356409 9 1 0 0.442785 -1.643564 2.030004 10 6 0 1.025632 0.668334 3.442791 11 6 0 0.603514 -0.178649 4.407549 12 6 0 0.537251 0.173678 5.816607 13 6 0 0.876424 -0.670079 6.816289 14 6 0 0.956372 -0.371201 8.247613 15 6 0 0.566590 0.862560 8.806481 16 6 0 0.674007 1.093811 10.173961 17 6 0 1.171817 0.101516 11.024541 18 6 0 1.558557 -1.128062 10.489937 19 6 0 1.449534 -1.359648 9.120364 20 1 0 1.753517 -2.320235 8.710415 21 1 0 1.944545 -1.909116 11.139767 22 1 0 1.253141 0.286017 12.092219 23 1 0 0.364597 2.052868 10.581448 24 1 0 0.167696 1.644235 8.166522 25 1 0 1.120934 -1.698952 6.549074 26 1 0 0.354538 1.224661 6.041101 27 1 0 0.451426 -1.231157 4.167844 28 1 0 1.236675 1.698909 3.731170 29 1 0 2.075728 2.319917 1.639814 30 1 0 2.491070 1.910733 -0.761717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.441957 1.407813 0.000000 4 C 2.789214 2.411677 1.409366 0.000000 5 C 2.412210 2.780589 2.436631 1.391086 0.000000 6 C 1.395424 2.416316 2.825133 2.421784 1.398533 7 H 2.158708 3.402821 3.911683 3.405865 2.160515 8 H 3.398847 3.867560 3.416623 2.146678 1.086991 9 H 3.875204 3.402381 2.165767 1.086147 2.142178 10 C 3.764416 2.472461 1.464353 2.530828 3.798165 11 C 4.957244 3.754471 2.526287 3.068524 4.455632 12 C 6.229361 4.931318 3.861060 4.520983 5.905848 13 C 7.290565 6.042108 4.916529 5.388872 6.755445 14 C 8.601146 7.304708 6.273182 6.834592 8.202319 15 C 9.082991 7.721037 6.832538 7.581890 8.961712 16 C 10.416023 9.047016 8.200562 8.962020 10.339184 17 C 11.256942 9.922819 9.003962 9.645716 11.010519 18 C 10.888899 9.618108 8.602718 9.086787 10.419670 19 C 9.618392 8.379566 7.306525 7.725072 9.050844 20 H 9.513884 8.361429 7.225217 7.472956 8.740349 21 H 11.693130 10.461900 9.422227 9.820799 11.120491 22 H 12.298055 10.956645 10.067735 10.728740 12.092615 23 H 10.902789 9.514974 8.764026 9.618551 10.990225 24 H 8.542745 7.160790 6.363022 7.224077 8.592445 25 H 7.331385 6.198129 4.976564 5.190839 6.498520 26 H 6.419921 5.054705 4.200055 5.089844 6.443774 27 H 5.173895 4.165767 2.788884 2.798080 4.147841 28 H 4.006572 2.615012 2.162274 3.458620 4.597662 29 H 2.150874 1.087745 2.156057 3.398262 3.868332 30 H 1.086886 2.150545 3.421365 3.876078 3.400621 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157746 2.488878 0.000000 9 H 3.399402 4.293470 2.457046 0.000000 10 C 4.288604 5.375096 4.674587 2.771381 0.000000 11 C 5.246809 6.317181 5.125039 2.797236 1.351414 12 C 6.647239 7.726053 6.569528 4.201149 2.473500 13 C 7.604379 8.660959 7.304314 4.903492 3.632368 14 C 9.004025 10.067835 8.766844 6.367208 4.916477 15 C 9.643630 10.726654 9.619338 7.226107 5.386800 16 C 11.008655 12.090728 10.991377 8.594808 6.753763 17 C 11.759293 12.826901 11.586718 9.191217 7.604313 18 C 11.258779 12.299988 10.907688 8.548752 7.292003 19 C 9.924871 10.958786 9.519996 7.167102 6.043776 20 H 9.689203 10.683884 9.114444 6.841329 6.099936 21 H 12.000073 13.018384 11.547801 9.236535 8.168909 22 H 12.826869 13.894959 12.671988 10.277554 8.660861 23 H 11.583629 12.668823 11.692810 9.316486 7.301666 24 H 9.186999 10.273325 9.315257 6.967219 4.899190 25 H 7.466944 8.480060 6.919228 4.570005 3.906676 26 H 7.022227 8.108202 7.205039 4.931876 2.740635 27 H 5.173214 6.188894 4.616212 2.177272 2.112695 28 H 4.824615 5.889608 5.559234 3.833582 1.090773 29 H 3.399878 4.298823 4.955303 4.304409 2.661044 30 H 2.157052 2.490633 4.301767 4.962077 4.622657 11 12 13 14 15 11 C 0.000000 12 C 1.453950 0.000000 13 C 2.473461 1.351417 0.000000 14 C 3.861046 2.526330 1.464380 0.000000 15 C 4.520629 3.068349 2.530978 1.409408 0.000000 16 C 5.905559 4.455545 3.798190 2.436557 1.391049 17 C 6.647258 5.246947 4.288590 2.825103 2.421833 18 C 6.229682 4.957580 3.764405 2.442024 2.789372 19 C 4.931646 3.754751 2.472392 1.407810 2.411705 20 H 4.942019 4.009118 2.660830 2.156005 3.398266 21 H 7.079240 5.886810 4.622614 3.421436 3.876232 22 H 7.726065 6.317311 5.375079 3.911649 3.405852 23 H 6.569154 5.124927 4.674702 3.416591 2.146658 24 H 4.200324 2.796642 2.771548 2.165772 1.086131 25 H 2.676784 2.093785 1.090765 2.162184 3.458978 26 H 2.167893 1.090113 2.112657 2.788848 2.797036 27 H 1.090121 2.167798 2.740382 4.199883 5.090567 28 H 2.093705 2.676672 3.906385 4.976161 5.187222 29 H 4.008815 4.941544 6.097073 7.222055 7.467429 30 H 5.886399 7.078780 8.166630 9.419690 9.815942 16 17 18 19 20 16 C 0.000000 17 C 1.398553 0.000000 18 C 2.412258 1.395432 0.000000 19 C 2.780462 2.416199 1.393287 0.000000 20 H 3.868206 3.399770 2.150811 1.087746 0.000000 21 H 3.400679 2.157088 1.086881 2.150567 2.471288 22 H 2.160472 1.086550 2.158750 3.402749 4.298782 23 H 1.087001 2.157709 3.398857 3.867444 4.955189 24 H 2.142226 3.399487 3.875356 3.402387 4.304378 25 H 4.597725 4.824322 4.005975 2.614314 2.336140 26 H 4.147254 5.173400 5.174660 4.166476 4.652812 27 H 6.444259 7.022056 6.419131 5.053730 4.849380 28 H 6.495559 7.466533 7.333233 6.200281 6.419775 29 H 8.734977 9.685631 9.512135 8.360020 8.463346 30 H 11.115671 11.997065 11.692031 10.461153 10.400306 21 22 23 24 25 21 H 0.000000 22 H 2.490745 0.000000 23 H 4.301776 2.488715 0.000000 24 H 4.962226 4.293489 2.457157 0.000000 25 H 4.668722 5.889316 5.559518 3.834280 0.000000 26 H 6.192340 6.189068 4.615277 2.174480 3.064786 27 H 7.162175 8.108038 7.206017 4.933337 2.517405 28 H 8.270806 8.479603 6.914630 4.562680 4.415816 29 H 10.399569 10.680176 9.107804 6.833377 6.415900 30 H 12.511405 13.015216 11.541641 9.229438 8.267694 26 27 28 29 30 26 H 0.000000 27 H 3.090230 0.000000 28 H 2.517709 3.064733 0.000000 29 H 4.851124 4.651819 2.337398 0.000000 30 H 7.163365 6.191300 4.669520 2.471294 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3659532 0.1459638 0.1405031 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.4585848209 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000011 0.000013 -0.000001 Rot= 1.000000 0.000001 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111280490 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001021 -0.000000692 0.000001718 2 6 0.000003694 0.000000951 -0.000003365 3 6 -0.000003574 -0.000005193 0.000004756 4 6 0.000000786 0.000001939 -0.000002398 5 6 -0.000003815 -0.000001329 0.000001374 6 6 0.000001157 0.000001748 -0.000000627 7 1 -0.000001215 -0.000001819 0.000000235 8 1 -0.000003073 0.000001194 -0.000000496 9 1 -0.000002412 0.000000469 -0.000000095 10 6 -0.007111318 0.002464773 -0.000951531 11 6 0.007093543 -0.005031750 0.001592967 12 6 0.007166387 0.005094821 -0.000938605 13 6 -0.007148538 -0.002524592 0.000296321 14 6 -0.000001579 0.000000458 -0.000000260 15 6 0.000001161 -0.000001653 -0.000001587 16 6 0.000002080 0.000002443 0.000000886 17 6 0.000001186 -0.000002499 -0.000000020 18 6 -0.000002020 -0.000000294 0.000001747 19 6 -0.000000709 0.000000144 -0.000001381 20 1 -0.000002963 -0.000001292 -0.000000168 21 1 -0.000001719 -0.000001604 -0.000001554 22 1 -0.000000022 0.000001945 0.000000118 23 1 0.000002908 0.000000143 0.000001187 24 1 0.000003038 0.000001740 0.000000667 25 1 -0.000002167 0.000000044 -0.000000313 26 1 0.000002285 0.000000596 0.000000996 27 1 -0.000000586 0.000002109 -0.000000838 28 1 0.000001769 -0.000000420 0.000000303 29 1 0.000002687 -0.000001055 0.000000042 30 1 0.000002011 -0.000001326 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.007166387 RMS 0.001736805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007962379 RMS 0.000934644 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.36D-08 DEPred=-5.43D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.93D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00143 0.00176 0.01452 0.01731 0.01822 Eigenvalues --- 0.02003 0.02051 0.02068 0.02088 0.02102 Eigenvalues --- 0.02144 0.02160 0.02170 0.02207 0.02311 Eigenvalues --- 0.02344 0.02386 0.02455 0.02546 0.02577 Eigenvalues --- 0.02617 0.02694 0.02726 0.02767 0.02824 Eigenvalues --- 0.02976 0.11915 0.12226 0.12770 0.13007 Eigenvalues --- 0.13494 0.14212 0.14511 0.14782 0.15266 Eigenvalues --- 0.15653 0.15842 0.15926 0.15974 0.16001 Eigenvalues --- 0.16487 0.18181 0.19763 0.20457 0.21188 Eigenvalues --- 0.21942 0.22070 0.22221 0.22731 0.22866 Eigenvalues --- 0.23429 0.24896 0.32611 0.33490 0.34008 Eigenvalues --- 0.34790 0.34936 0.34981 0.35081 0.35107 Eigenvalues --- 0.35159 0.35182 0.35198 0.35217 0.35225 Eigenvalues --- 0.35276 0.35321 0.35436 0.35744 0.37775 Eigenvalues --- 0.38652 0.41761 0.42233 0.42547 0.42604 Eigenvalues --- 0.44612 0.45611 0.46453 0.47522 0.48453 Eigenvalues --- 0.48813 0.57278 0.576131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.05941652D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96319 0.04355 -0.00675 Iteration 1 RMS(Cart)= 0.00011955 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00000 0.00000 -0.00001 0.00000 2.63298 R2 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66038 0.00000 0.00000 0.00001 0.00001 2.66039 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R7 2.76723 0.00000 0.00000 -0.00001 0.00000 2.76722 R8 2.62877 0.00000 0.00000 0.00000 0.00000 2.62877 R9 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R10 2.64284 0.00000 0.00000 0.00000 0.00000 2.64285 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R14 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R15 2.74757 0.00000 0.00000 0.00000 0.00000 2.74756 R16 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R17 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R18 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.76728 0.00000 0.00000 0.00000 0.00000 2.76728 R20 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R21 2.66339 0.00000 0.00000 0.00000 0.00000 2.66339 R22 2.66038 0.00000 0.00000 0.00000 0.00000 2.66037 R23 2.62870 0.00000 0.00000 0.00000 0.00000 2.62870 R24 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R25 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63698 0.00000 0.00000 0.00000 0.00000 2.63698 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63293 0.00000 0.00000 0.00000 0.00000 2.63293 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A2 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A3 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A4 2.11762 0.00000 0.00000 0.00000 0.00000 2.11762 A5 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A6 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A7 2.05520 0.00000 0.00000 -0.00001 0.00000 2.05520 A8 2.07359 0.00000 0.00000 -0.00001 -0.00001 2.07358 A9 2.15440 0.00000 0.00000 0.00002 0.00002 2.15441 A10 2.11073 0.00000 0.00000 0.00000 0.00000 2.11073 A11 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A12 2.08038 0.00000 0.00000 0.00000 0.00000 2.08037 A13 2.10289 0.00000 0.00000 0.00000 0.00000 2.10289 A14 2.08657 0.00000 0.00000 0.00000 0.00000 2.08657 A15 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A16 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A17 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 A18 2.09887 0.00000 0.00000 -0.00001 -0.00001 2.09886 A19 2.22595 0.00000 0.00000 -0.00001 -0.00001 2.22595 A20 2.00410 0.00000 0.00000 0.00001 0.00001 2.00411 A21 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A22 2.15821 0.00017 0.00000 0.00000 0.00000 2.15821 A23 2.08486 0.00058 0.00000 -0.00001 -0.00001 2.08484 A24 2.02718 -0.00018 0.00000 0.00001 0.00001 2.02719 A25 2.15815 0.00018 0.00000 0.00000 0.00000 2.15815 A26 2.02733 -0.00018 0.00000 0.00000 0.00000 2.02734 A27 2.08480 0.00058 0.00000 0.00000 -0.00001 2.08479 A28 2.22598 0.00000 0.00000 0.00000 0.00000 2.22597 A29 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 A30 2.00394 0.00000 0.00000 0.00001 0.00000 2.00395 A31 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A32 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A33 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 A34 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A35 2.09200 0.00000 0.00000 0.00000 0.00000 2.09201 A36 2.08053 0.00000 0.00000 0.00000 0.00000 2.08052 A37 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A38 2.08658 0.00000 0.00000 0.00001 0.00001 2.08659 A39 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09361 A40 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A41 2.09877 0.00000 0.00000 -0.00002 -0.00002 2.09875 A42 2.10057 0.00000 0.00000 0.00002 0.00002 2.10058 A43 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A44 2.09737 0.00000 0.00000 0.00001 0.00001 2.09738 A45 2.08984 0.00000 0.00000 -0.00001 -0.00001 2.08983 A46 2.11775 0.00000 0.00000 0.00000 0.00000 2.11776 A47 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A48 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 D1 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D2 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D3 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D4 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D5 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D6 3.13928 0.00000 0.00000 -0.00001 -0.00001 3.13927 D7 -3.13844 0.00000 0.00000 0.00001 0.00001 -3.13843 D8 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D9 -0.00746 0.00000 0.00000 -0.00001 -0.00001 -0.00747 D10 3.13279 0.00000 0.00000 -0.00001 -0.00001 3.13278 D11 3.13802 0.00000 0.00000 0.00000 -0.00001 3.13801 D12 -0.00492 0.00000 0.00000 -0.00001 -0.00001 -0.00493 D13 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D14 -3.12464 0.00000 0.00001 0.00001 0.00003 -3.12461 D15 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D16 0.01837 0.00000 0.00001 0.00002 0.00003 0.01839 D17 -3.03220 0.00000 0.00004 0.00016 0.00020 -3.03200 D18 0.11142 0.00000 0.00004 0.00013 0.00018 0.11159 D19 0.10797 0.00000 0.00005 0.00015 0.00020 0.10817 D20 -3.03160 0.00000 0.00005 0.00013 0.00018 -3.03142 D21 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00125 D22 -3.13903 0.00000 0.00000 0.00001 0.00002 -3.13902 D23 3.12967 0.00000 -0.00001 0.00000 -0.00001 3.12966 D24 -0.00809 0.00000 -0.00001 0.00000 -0.00001 -0.00810 D25 -0.00271 0.00000 0.00000 -0.00001 -0.00002 -0.00272 D26 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D27 3.13505 0.00000 0.00000 -0.00002 -0.00002 3.13503 D28 -0.00272 0.00000 0.00000 -0.00001 -0.00001 -0.00273 D29 3.03945 0.00199 0.00001 -0.00002 -0.00001 3.03943 D30 0.07686 -0.00199 0.00001 0.00000 0.00002 0.07688 D31 -0.10422 0.00199 0.00000 0.00001 0.00001 -0.10421 D32 -3.06680 -0.00199 0.00001 0.00002 0.00004 -3.06677 D33 -2.45044 -0.00796 0.00000 0.00000 0.00000 -2.45044 D34 0.51780 -0.00403 0.00000 0.00000 0.00000 0.51780 D35 0.51756 -0.00403 -0.00001 -0.00003 -0.00003 0.51753 D36 -2.79738 -0.00010 -0.00001 -0.00002 -0.00003 -2.79742 D37 3.03883 0.00199 0.00001 0.00000 0.00000 3.03883 D38 -0.10527 0.00199 0.00000 0.00000 0.00000 -0.10527 D39 0.07598 -0.00199 0.00001 -0.00001 0.00000 0.07598 D40 -3.06812 -0.00199 0.00000 -0.00001 0.00000 -3.06812 D41 0.09835 0.00000 0.00000 -0.00001 -0.00001 0.09834 D42 -3.04083 0.00000 0.00000 0.00001 0.00000 -3.04083 D43 -3.04080 0.00000 0.00001 -0.00001 0.00000 -3.04081 D44 0.10320 0.00000 0.00000 0.00000 0.00000 0.10321 D45 -3.13337 0.00000 -0.00001 0.00001 0.00000 -3.13336 D46 0.01793 0.00000 0.00000 -0.00001 -0.00001 0.01792 D47 0.00584 0.00000 0.00000 -0.00001 -0.00001 0.00583 D48 -3.12605 0.00000 0.00000 -0.00003 -0.00002 -3.12608 D49 3.13234 0.00000 0.00001 -0.00001 0.00000 3.13234 D50 -0.00514 0.00000 0.00000 -0.00001 -0.00001 -0.00515 D51 -0.00698 0.00000 0.00000 0.00001 0.00001 -0.00697 D52 3.13872 0.00000 0.00000 0.00001 0.00000 3.13873 D53 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D54 -3.13908 0.00000 0.00000 0.00001 0.00001 -3.13907 D55 3.13080 0.00000 -0.00001 0.00002 0.00001 3.13082 D56 -0.00713 0.00000 -0.00001 0.00003 0.00002 -0.00711 D57 -0.00260 0.00000 0.00000 0.00000 0.00001 -0.00260 D58 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D59 3.13531 0.00000 0.00000 -0.00001 0.00000 3.13531 D60 -0.00264 0.00000 0.00000 0.00000 -0.00001 -0.00265 D61 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D62 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D63 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D64 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00069 D65 0.00341 0.00000 0.00000 0.00000 -0.00001 0.00340 D66 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D67 -3.13965 0.00000 0.00000 0.00001 0.00001 -3.13964 D68 -0.00219 0.00000 0.00000 0.00001 0.00001 -0.00218 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.871319D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4094 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4644 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3514 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0901 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3514 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0901 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4644 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4094 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4078 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0983 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7341 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3304 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6984 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9708 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7543 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8078 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9356 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8648 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1968 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4865 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5516 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9615 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3935 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.35 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2562 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5376 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8267 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6355 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6562 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.4534 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.1488 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6526 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1576 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.4503 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.5391 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6432 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8175 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4453 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8007 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7538 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9291 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.863 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2056 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4918 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5522 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9557 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3954 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2507 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3535 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0902 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1706 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7391 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3384 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9662 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6949 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2109 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9869 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8825 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0868 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8675 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8194 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0387 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4272 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4957 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7952 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2819 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3571 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.0285 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5619 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.0524 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -173.7322 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.3837 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 6.186 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.698 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0725 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8534 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3172 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4637 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1551 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.936 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6249 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.156 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 174.1475 -DE/DX = 0.002 ! ! D30 D(3,10,11,27) 4.4039 -DE/DX = -0.002 ! ! D31 D(28,10,11,12) -5.9713 -DE/DX = 0.002 ! ! D32 D(28,10,11,27) -175.7148 -DE/DX = -0.002 ! ! D33 D(10,11,12,13) -140.4001 -DE/DX = -0.008 ! ! D34 D(10,11,12,26) 29.6676 -DE/DX = -0.004 ! ! D35 D(27,11,12,13) 29.654 -DE/DX = -0.004 ! ! D36 D(27,11,12,26) -160.2783 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 174.112 -DE/DX = 0.002 ! ! D38 D(11,12,13,25) -6.0314 -DE/DX = 0.002 ! ! D39 D(26,12,13,14) 4.3533 -DE/DX = -0.002 ! ! D40 D(26,12,13,25) -175.7901 -DE/DX = -0.002 ! ! D41 D(12,13,14,15) 5.6349 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -174.2268 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -174.2252 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 5.9131 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.5287 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.0272 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.3344 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.1097 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4697 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2948 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.3999 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8356 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0659 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8561 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.3817 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4084 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1492 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9409 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6401 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1515 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0854 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8306 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8768 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0391 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1952 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.958 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8884 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01859025 RMS(Int)= 0.00368684 Iteration 2 RMS(Cart)= 0.00016932 RMS(Int)= 0.00368628 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00368628 Iteration 1 RMS(Cart)= 0.00943687 RMS(Int)= 0.00186357 Iteration 2 RMS(Cart)= 0.00478214 RMS(Int)= 0.00208299 Iteration 3 RMS(Cart)= 0.00241906 RMS(Int)= 0.00233188 Iteration 4 RMS(Cart)= 0.00122255 RMS(Int)= 0.00248226 Iteration 5 RMS(Cart)= 0.00061757 RMS(Int)= 0.00256327 Iteration 6 RMS(Cart)= 0.00031189 RMS(Int)= 0.00260532 Iteration 7 RMS(Cart)= 0.00015749 RMS(Int)= 0.00262684 Iteration 8 RMS(Cart)= 0.00007952 RMS(Int)= 0.00263777 Iteration 9 RMS(Cart)= 0.00004015 RMS(Int)= 0.00264330 Iteration 10 RMS(Cart)= 0.00002027 RMS(Int)= 0.00264610 Iteration 11 RMS(Cart)= 0.00001024 RMS(Int)= 0.00264752 Iteration 12 RMS(Cart)= 0.00000517 RMS(Int)= 0.00264823 Iteration 13 RMS(Cart)= 0.00000261 RMS(Int)= 0.00264859 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00264878 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00264887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090194 1.116695 -0.124751 2 6 0 1.835139 1.348099 1.225346 3 6 0 1.229392 0.368017 2.034402 4 6 0 0.879212 -0.856527 1.430911 5 6 0 1.132359 -1.087512 0.082684 6 6 0 1.740676 -0.103897 -0.703739 7 1 0 1.935723 -0.287927 -1.756690 8 1 0 0.850690 -2.039363 -0.360271 9 1 0 0.395649 -1.630826 2.019480 10 6 0 0.997076 0.665888 3.449202 11 6 0 0.541930 -0.175468 4.403868 12 6 0 0.475611 0.169846 5.814658 13 6 0 0.848664 -0.667941 6.807320 14 6 0 0.948399 -0.368533 8.237302 15 6 0 0.545101 0.857183 8.804247 16 6 0 0.672457 1.089540 10.169840 17 6 0 1.204275 0.106378 11.010449 18 6 0 1.604891 -1.115228 10.467824 19 6 0 1.475901 -1.347947 9.100164 20 1 0 1.790862 -2.302277 8.683915 21 1 0 2.017311 -1.889195 11.109900 22 1 0 1.301082 0.291709 12.076701 23 1 0 0.352057 2.042233 10.583732 24 1 0 0.119969 1.631523 8.172260 25 1 0 1.108023 -1.691778 6.534776 26 1 0 0.292320 1.219234 6.046042 27 1 0 0.390028 -1.226406 4.157249 28 1 0 1.222343 1.691558 3.744264 29 1 0 2.110484 2.301852 1.670034 30 1 0 2.560858 1.891073 -0.724921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393327 0.000000 3 C 2.442016 1.407858 0.000000 4 C 2.789295 2.411728 1.409374 0.000000 5 C 2.412262 2.780608 2.436634 1.391098 0.000000 6 C 1.395434 2.416316 2.825161 2.421838 1.398574 7 H 2.158715 3.402828 3.911719 3.405924 2.160562 8 H 3.398903 3.867586 3.416629 2.146683 1.086999 9 H 3.875317 3.402466 2.165807 1.086180 2.142221 10 C 3.764475 2.472509 1.464362 2.530837 3.798178 11 C 4.957337 3.754551 2.526331 3.068562 4.455677 12 C 6.227358 4.929340 3.859766 4.520351 5.904896 13 C 7.264979 6.016310 4.898868 5.379803 6.743683 14 C 8.569336 7.273284 6.252793 6.824213 8.188319 15 C 9.065410 7.703567 6.821901 7.577237 8.955019 16 C 10.391791 9.023451 8.186337 8.955379 10.329655 17 C 11.215983 9.883730 8.979895 9.633297 10.993025 18 C 10.836034 9.567884 8.571091 9.069693 10.395921 19 C 9.568222 8.331296 7.275321 7.708111 9.027779 20 H 9.453654 8.304064 7.187610 7.451669 8.711513 21 H 11.630050 10.402773 9.385120 9.800230 11.091678 22 H 12.254743 10.915727 10.042845 10.715842 12.074236 23 H 10.888037 9.500566 8.755784 9.615344 10.985271 24 H 8.543256 7.161128 6.364005 7.225831 8.594145 25 H 7.293934 6.161136 4.950843 5.176817 6.480372 26 H 6.428184 5.063202 4.206653 5.094376 6.448906 27 H 5.168773 4.160827 2.784456 2.794465 4.143963 28 H 4.006608 2.615040 2.162277 3.458624 4.597662 29 H 2.150874 1.087753 2.156109 3.398319 3.868359 30 H 1.086918 2.150588 3.421457 3.876190 3.400707 6 7 8 9 10 6 C 0.000000 7 H 1.086562 0.000000 8 H 2.157794 2.488937 0.000000 9 H 3.399490 4.293561 2.457067 0.000000 10 C 4.288639 5.375140 4.674601 2.771410 0.000000 11 C 5.246881 6.317261 5.125081 2.797279 1.351453 12 C 6.645663 7.724429 6.568945 4.201451 2.472523 13 C 7.584843 8.641087 7.297614 4.904669 3.616363 14 C 8.979975 10.042967 8.758966 6.368691 4.898806 15 C 9.630933 10.713473 9.616223 7.228111 5.377489 16 C 10.990910 12.072091 10.986584 8.596824 6.741798 17 C 11.728348 12.794153 11.576809 9.192893 7.584751 18 C 11.218068 12.256942 10.893598 8.550006 7.266558 19 C 9.886065 10.918167 9.506250 7.168197 6.018154 20 H 9.641756 10.634136 9.096722 6.841941 6.069788 21 H 11.950979 12.966104 11.530324 9.237547 8.139756 22 H 12.794116 13.860067 12.661557 10.279282 8.640959 23 H 11.573294 12.657949 11.690991 9.318781 7.294649 24 H 9.188130 10.274498 9.317373 6.969621 4.899903 25 H 7.437588 8.450106 6.908596 4.571552 3.884799 26 H 7.029080 8.115106 7.209097 4.934240 2.747081 27 H 5.168509 6.184221 4.613144 2.175694 2.109648 28 H 4.824631 5.889633 5.559236 3.833607 1.090783 29 H 3.399880 4.298830 4.955337 4.304501 2.661108 30 H 2.157094 2.490660 4.301857 4.962221 4.622747 11 12 13 14 15 11 C 0.000000 12 C 1.453950 0.000000 13 C 2.472488 1.351456 0.000000 14 C 3.859755 2.526377 1.464391 0.000000 15 C 4.519924 3.068371 2.530982 1.409417 0.000000 16 C 5.904550 4.455580 3.798200 2.436560 1.391062 17 C 6.645679 5.247020 4.288627 2.825130 2.421889 18 C 6.227728 4.957684 3.764469 2.442081 2.789453 19 C 4.929727 3.754840 2.472442 1.407850 2.411753 20 H 4.939833 4.009228 2.660902 2.156055 3.398321 21 H 7.077038 5.886941 4.622704 3.421521 3.876342 22 H 7.724438 6.317391 5.375127 3.911687 3.405910 23 H 6.568483 5.124955 4.674714 3.416599 2.146667 24 H 4.200482 2.796653 2.771568 2.165814 1.086162 25 H 2.675897 2.093838 1.090775 2.162187 3.458986 26 H 2.168925 1.090115 2.109619 2.784432 2.793326 27 H 1.090122 2.168835 2.746836 4.206490 5.095093 28 H 2.093759 2.675771 3.884480 4.950395 5.172839 29 H 4.008906 4.939249 6.066595 7.184039 7.445434 30 H 5.886522 7.076509 8.137248 9.382285 9.794756 16 17 18 19 20 16 C 0.000000 17 C 1.398593 0.000000 18 C 2.412308 1.395442 0.000000 19 C 2.780480 2.416201 1.393301 0.000000 20 H 3.868232 3.399774 2.150813 1.087754 0.000000 21 H 3.400766 2.157135 1.086912 2.150607 2.471299 22 H 2.160514 1.086560 2.158764 3.402764 4.298796 23 H 1.087008 2.157753 3.398910 3.867469 4.955223 24 H 2.142269 3.399574 3.875467 3.402469 4.304469 25 H 4.597732 4.824343 4.006015 2.614340 2.336189 26 H 4.143312 5.168699 5.169594 4.161603 4.648122 27 H 6.449389 7.028916 6.427410 5.062243 4.859068 28 H 6.477100 7.437108 7.295933 6.163485 6.377624 29 H 8.705420 9.637670 9.451623 8.302444 8.396112 30 H 11.086222 11.947567 11.628811 10.401956 10.329728 21 22 23 24 25 21 H 0.000000 22 H 2.490790 0.000000 23 H 4.301866 2.488763 0.000000 24 H 4.962367 4.293575 2.457182 0.000000 25 H 4.668784 5.889349 5.559530 3.834310 0.000000 26 H 6.187130 6.184396 4.612106 2.172668 3.062388 27 H 7.171241 8.114950 7.210071 4.935686 2.526800 28 H 8.228387 8.449573 6.903527 4.563549 4.387139 29 H 10.328826 10.629889 9.089196 6.833040 6.373361 30 H 12.435789 12.962505 11.523336 9.229579 8.225007 26 27 28 29 30 26 H 0.000000 27 H 3.091640 0.000000 28 H 2.527096 3.062322 0.000000 29 H 4.860786 4.647022 2.337453 0.000000 30 H 7.172418 6.186014 4.669587 2.471312 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3255070 0.1465452 0.1413702 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9065314825 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003309 -0.002512 -0.000146 Rot= 1.000000 0.000130 -0.000001 0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110206300 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007580 -0.000024382 -0.000009040 2 6 -0.000012796 -0.000028124 0.000063103 3 6 -0.000043700 -0.000024169 -0.000147904 4 6 0.000023094 0.000028936 0.000008306 5 6 0.000021991 0.000012951 -0.000022350 6 6 -0.000015436 -0.000010915 0.000021876 7 1 -0.000006104 -0.000001330 0.000005564 8 1 -0.000001559 0.000007192 0.000000024 9 1 -0.000019852 0.000021381 -0.000021932 10 6 -0.007672262 0.002924172 -0.000875314 11 6 0.008649360 -0.005938805 0.000745468 12 6 0.008631873 0.006012252 0.000048820 13 6 -0.007700443 -0.002990514 0.000170965 14 6 -0.000071120 0.000035495 0.000141079 15 6 0.000023057 -0.000032097 -0.000010980 16 6 0.000015073 -0.000007479 0.000021473 17 6 0.000001082 -0.000000165 -0.000019395 18 6 0.000008201 0.000026579 0.000013951 19 6 -0.000002515 0.000022730 -0.000060598 20 1 -0.000012971 0.000004315 -0.000001750 21 1 -0.000010551 0.000013516 -0.000014632 22 1 -0.000003682 0.000000446 -0.000005857 23 1 0.000004859 -0.000005637 0.000001560 24 1 -0.000016014 -0.000019111 0.000024842 25 1 -0.000117956 -0.000066506 0.000056480 26 1 -0.000767899 -0.000006253 -0.000215366 27 1 -0.000785347 0.000001627 0.000139478 28 1 -0.000108800 0.000065840 -0.000067185 29 1 -0.000008966 -0.000006261 -0.000003260 30 1 -0.000008197 -0.000015686 0.000012573 ------------------------------------------------------------------- Cartesian Forces: Max 0.008649360 RMS 0.001997586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008945828 RMS 0.001055652 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.00176 0.01454 0.01731 0.01823 Eigenvalues --- 0.02004 0.02051 0.02068 0.02088 0.02108 Eigenvalues --- 0.02145 0.02160 0.02170 0.02207 0.02312 Eigenvalues --- 0.02344 0.02386 0.02456 0.02546 0.02577 Eigenvalues --- 0.02617 0.02694 0.02728 0.02769 0.02824 Eigenvalues --- 0.02981 0.11897 0.12209 0.12767 0.13003 Eigenvalues --- 0.13493 0.14198 0.14510 0.14776 0.15266 Eigenvalues --- 0.15653 0.15842 0.15925 0.15974 0.16001 Eigenvalues --- 0.16484 0.18171 0.19761 0.20456 0.21188 Eigenvalues --- 0.21942 0.22070 0.22220 0.22732 0.22865 Eigenvalues --- 0.23429 0.24896 0.32610 0.33490 0.34008 Eigenvalues --- 0.34790 0.34936 0.34981 0.35081 0.35107 Eigenvalues --- 0.35159 0.35182 0.35198 0.35217 0.35225 Eigenvalues --- 0.35276 0.35321 0.35436 0.35743 0.37774 Eigenvalues --- 0.38651 0.41761 0.42233 0.42547 0.42604 Eigenvalues --- 0.44612 0.45611 0.46453 0.47521 0.48453 Eigenvalues --- 0.48813 0.57278 0.576121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.54009022D-05 EMin= 1.42941637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01867130 RMS(Int)= 0.00008618 Iteration 2 RMS(Cart)= 0.00015583 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001431 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000135 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 0.00000 0.00000 -0.00003 -0.00003 2.63298 R2 2.63699 -0.00002 0.00000 -0.00006 -0.00006 2.63693 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R4 2.66047 -0.00008 0.00000 -0.00011 -0.00011 2.66035 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66333 -0.00003 0.00000 -0.00031 -0.00031 2.66302 R7 2.76724 0.00009 0.00000 0.00069 0.00069 2.76793 R8 2.62879 0.00000 0.00000 0.00002 0.00002 2.62882 R9 2.05258 -0.00002 0.00000 0.00001 0.00001 2.05260 R10 2.64292 -0.00005 0.00000 -0.00008 -0.00008 2.64284 R11 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R12 2.05330 -0.00001 0.00000 -0.00002 -0.00002 2.05328 R13 2.55388 -0.00007 0.00000 -0.00107 -0.00107 2.55281 R14 2.06128 0.00002 0.00000 -0.00001 -0.00001 2.06127 R15 2.74757 0.00086 0.00000 0.00415 0.00415 2.75171 R16 2.06003 0.00008 0.00000 0.00012 0.00012 2.06015 R17 2.55388 -0.00007 0.00000 -0.00104 -0.00104 2.55284 R18 2.06002 0.00008 0.00000 0.00017 0.00017 2.06018 R19 2.76730 0.00009 0.00000 0.00076 0.00076 2.76806 R20 2.06127 0.00002 0.00000 0.00000 0.00000 2.06127 R21 2.66341 -0.00003 0.00000 -0.00032 -0.00032 2.66309 R22 2.66045 -0.00007 0.00000 -0.00031 -0.00031 2.66014 R23 2.62873 0.00000 0.00000 0.00012 0.00012 2.62884 R24 2.05255 -0.00002 0.00000 -0.00005 -0.00005 2.05250 R25 2.64296 -0.00004 0.00000 -0.00010 -0.00010 2.64286 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63700 -0.00003 0.00000 -0.00008 -0.00008 2.63692 R28 2.05330 -0.00001 0.00000 0.00002 0.00002 2.05332 R29 2.63296 0.00000 0.00000 0.00012 0.00012 2.63308 R30 2.05397 -0.00002 0.00000 -0.00009 -0.00009 2.05387 R31 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 A1 2.09609 0.00001 0.00000 -0.00002 -0.00002 2.09607 A2 2.08977 -0.00001 0.00000 0.00000 0.00000 2.08977 A3 2.09733 0.00000 0.00000 0.00002 0.00002 2.09735 A4 2.11763 -0.00001 0.00000 -0.00001 -0.00001 2.11762 A5 2.08911 0.00001 0.00000 -0.00001 -0.00001 2.08910 A6 2.07644 0.00000 0.00000 0.00002 0.00002 2.07646 A7 2.05521 0.00000 0.00000 0.00004 0.00004 2.05524 A8 2.07359 -0.00004 0.00000 -0.00051 -0.00051 2.07308 A9 2.15439 0.00004 0.00000 0.00048 0.00048 2.15486 A10 2.11070 0.00001 0.00000 0.00005 0.00005 2.11076 A11 2.09205 0.00000 0.00000 0.00002 0.00002 2.09206 A12 2.08039 -0.00001 0.00000 -0.00007 -0.00007 2.08031 A13 2.10290 -0.00001 0.00000 -0.00006 -0.00006 2.10284 A14 2.08655 0.00001 0.00000 0.00013 0.00013 2.08668 A15 2.09373 0.00000 0.00000 -0.00007 -0.00007 2.09366 A16 2.08382 -0.00001 0.00000 0.00000 0.00000 2.08382 A17 2.10049 0.00001 0.00000 0.00019 0.00019 2.10068 A18 2.09887 0.00000 0.00000 -0.00019 -0.00019 2.09868 A19 2.22595 -0.00006 0.00000 -0.00041 -0.00041 2.22555 A20 2.00408 -0.00002 0.00000 -0.00014 -0.00014 2.00394 A21 2.05314 0.00008 0.00000 0.00055 0.00055 2.05369 A22 2.15668 0.00048 0.00000 0.00137 0.00130 2.15798 A23 2.07979 0.00095 0.00000 0.00327 0.00321 2.08300 A24 2.02876 -0.00060 0.00000 -0.00086 -0.00093 2.02783 A25 2.15662 0.00046 0.00000 0.00139 0.00133 2.15795 A26 2.02891 -0.00060 0.00000 -0.00096 -0.00103 2.02788 A27 2.07975 0.00096 0.00000 0.00338 0.00332 2.08306 A28 2.22598 -0.00003 0.00000 -0.00040 -0.00040 2.22558 A29 2.05328 0.00006 0.00000 0.00047 0.00047 2.05374 A30 2.00392 -0.00003 0.00000 -0.00006 -0.00006 2.00386 A31 2.15451 0.00007 0.00000 0.00021 0.00021 2.15471 A32 2.07347 -0.00007 0.00000 -0.00033 -0.00033 2.07314 A33 2.05520 0.00000 0.00000 0.00012 0.00012 2.05532 A34 2.11059 0.00001 0.00000 -0.00002 -0.00002 2.11057 A35 2.09202 0.00001 0.00000 0.00005 0.00005 2.09207 A36 2.08054 -0.00001 0.00000 -0.00003 -0.00003 2.08051 A37 2.10299 -0.00001 0.00000 -0.00004 -0.00004 2.10296 A38 2.08656 0.00001 0.00000 0.00022 0.00022 2.08678 A39 2.09362 0.00000 0.00000 -0.00019 -0.00019 2.09344 A40 2.08385 -0.00001 0.00000 0.00000 0.00000 2.08385 A41 2.09877 0.00000 0.00000 -0.00039 -0.00039 2.09838 A42 2.10056 0.00001 0.00000 0.00039 0.00039 2.10095 A43 2.09594 0.00001 0.00000 -0.00004 -0.00004 2.09590 A44 2.09739 0.00000 0.00000 0.00025 0.00025 2.09765 A45 2.08985 -0.00001 0.00000 -0.00021 -0.00021 2.08963 A46 2.11777 0.00000 0.00000 -0.00002 -0.00002 2.11775 A47 2.07636 -0.00001 0.00000 0.00007 0.00007 2.07643 A48 2.08904 0.00001 0.00000 -0.00005 -0.00005 2.08900 D1 0.00369 0.00000 0.00000 0.00020 0.00020 0.00389 D2 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D3 -3.13954 0.00000 0.00000 0.00007 0.00007 -3.13947 D4 -0.00186 0.00000 0.00000 -0.00010 -0.00010 -0.00197 D5 0.00152 0.00000 0.00000 0.00016 0.00016 0.00168 D6 3.13927 0.00000 0.00000 -0.00015 -0.00015 3.13912 D7 -3.13843 0.00000 0.00000 0.00029 0.00029 -3.13814 D8 -0.00067 0.00000 0.00000 -0.00002 -0.00002 -0.00069 D9 -0.00747 0.00000 0.00000 -0.00036 -0.00037 -0.00783 D10 3.13278 -0.00001 0.00000 -0.00073 -0.00073 3.13205 D11 3.13801 0.00000 0.00000 -0.00019 -0.00019 3.13782 D12 -0.00493 -0.00001 0.00000 -0.00055 -0.00055 -0.00548 D13 0.00623 0.00000 0.00000 0.00018 0.00018 0.00641 D14 -3.12461 0.00001 0.00000 0.00080 0.00080 -3.12381 D15 -3.13395 0.00001 0.00000 0.00056 0.00056 -3.13339 D16 0.01839 0.00002 0.00000 0.00119 0.00119 0.01958 D17 -3.03200 -0.00001 0.00000 0.00562 0.00562 -3.02638 D18 0.11160 0.00006 0.00000 0.00588 0.00588 0.11748 D19 0.10817 -0.00002 0.00000 0.00524 0.00524 0.11340 D20 -3.03142 0.00006 0.00000 0.00550 0.00550 -3.02593 D21 -0.00125 0.00000 0.00000 0.00018 0.00018 -0.00107 D22 -3.13902 0.00000 0.00000 0.00036 0.00036 -3.13866 D23 3.12966 -0.00001 0.00000 -0.00045 -0.00045 3.12922 D24 -0.00810 -0.00001 0.00000 -0.00026 -0.00026 -0.00837 D25 -0.00272 0.00000 0.00000 -0.00035 -0.00035 -0.00307 D26 -3.14048 0.00000 0.00000 -0.00004 -0.00004 -3.14052 D27 3.13503 0.00000 0.00000 -0.00053 -0.00053 3.13450 D28 -0.00273 0.00000 0.00000 -0.00023 -0.00023 -0.00296 D29 3.02379 0.00237 0.00000 0.01064 0.01066 3.03445 D30 0.09252 -0.00235 0.00000 -0.01115 -0.01117 0.08135 D31 -0.11986 0.00230 0.00000 0.01037 0.01039 -0.10947 D32 -3.05113 -0.00243 0.00000 -0.01142 -0.01144 -3.06256 D33 -2.38761 -0.00895 0.00000 0.00000 0.00000 -2.38761 D34 0.54956 -0.00418 0.00000 0.02191 0.02190 0.57147 D35 0.54930 -0.00418 0.00000 0.02166 0.02165 0.57095 D36 -2.79671 0.00059 0.00000 0.04357 0.04355 -2.75316 D37 3.02318 0.00237 0.00000 0.01081 0.01083 3.03401 D38 -0.12092 0.00230 0.00000 0.01056 0.01057 -0.11034 D39 0.09162 -0.00236 0.00000 -0.01122 -0.01124 0.08038 D40 -3.05248 -0.00243 0.00000 -0.01148 -0.01149 -3.06397 D41 0.09834 -0.00001 0.00000 0.00495 0.00495 0.10329 D42 -3.04083 0.00000 0.00000 0.00573 0.00573 -3.03510 D43 -3.04081 0.00006 0.00000 0.00520 0.00520 -3.03561 D44 0.10321 0.00007 0.00000 0.00598 0.00598 0.10919 D45 -3.13336 0.00002 0.00000 0.00103 0.00103 -3.13233 D46 0.01792 0.00002 0.00000 0.00110 0.00110 0.01902 D47 0.00583 0.00000 0.00000 0.00026 0.00026 0.00609 D48 -3.12608 0.00001 0.00000 0.00033 0.00033 -3.12574 D49 3.13234 -0.00002 0.00000 -0.00097 -0.00097 3.13137 D50 -0.00515 -0.00001 0.00000 -0.00076 -0.00076 -0.00591 D51 -0.00697 -0.00001 0.00000 -0.00024 -0.00024 -0.00721 D52 3.13873 0.00000 0.00000 -0.00002 -0.00002 3.13870 D53 -0.00115 0.00000 0.00000 -0.00008 -0.00008 -0.00123 D54 -3.13907 0.00000 0.00000 0.00027 0.00027 -3.13880 D55 3.13082 -0.00001 0.00000 -0.00015 -0.00015 3.13067 D56 -0.00711 -0.00001 0.00000 0.00020 0.00020 -0.00691 D57 -0.00260 0.00000 0.00000 -0.00013 -0.00013 -0.00273 D58 -3.14056 0.00000 0.00000 0.00013 0.00013 -3.14042 D59 3.13531 0.00000 0.00000 -0.00048 -0.00048 3.13483 D60 -0.00265 0.00000 0.00000 -0.00022 -0.00022 -0.00287 D61 0.00149 0.00000 0.00000 0.00015 0.00015 0.00164 D62 -3.13865 0.00000 0.00000 -0.00004 -0.00004 -3.13869 D63 3.13944 0.00000 0.00000 -0.00011 -0.00011 3.13933 D64 -0.00069 0.00000 0.00000 -0.00031 -0.00031 -0.00100 D65 0.00340 0.00000 0.00000 0.00003 0.00003 0.00344 D66 3.14086 0.00000 0.00000 -0.00018 -0.00018 3.14068 D67 -3.13964 0.00000 0.00000 0.00023 0.00023 -3.13941 D68 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.072377 0.001800 NO RMS Displacement 0.018660 0.001200 NO Predicted change in Energy=-3.313484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094738 1.111261 -0.130607 2 6 0 1.849888 1.341786 1.221513 3 6 0 1.236074 0.367065 2.030861 4 6 0 0.866723 -0.850780 1.425630 5 6 0 1.109439 -1.080882 0.075323 6 6 0 1.726385 -0.102911 -0.711343 7 1 0 1.913212 -0.286356 -1.765873 8 1 0 0.812708 -2.027423 -0.369130 9 1 0 0.375805 -1.620348 2.014330 10 6 0 1.016239 0.663941 3.448238 11 6 0 0.561559 -0.175822 4.403728 12 6 0 0.495162 0.170012 5.816648 13 6 0 0.867617 -0.666197 6.810113 14 6 0 0.954542 -0.367919 8.241578 15 6 0 0.532072 0.851284 8.808184 16 6 0 0.649112 1.083096 10.174854 17 6 0 1.189366 0.105671 11.016690 18 6 0 1.608752 -1.109676 10.474304 19 6 0 1.490075 -1.341757 9.105539 20 1 0 1.819824 -2.291141 8.689458 21 1 0 2.027984 -1.879321 11.117082 22 1 0 1.277794 0.290840 12.083707 23 1 0 0.313757 2.030605 10.588771 24 1 0 0.100005 1.620919 8.175203 25 1 0 1.136957 -1.687620 6.538191 26 1 0 0.290786 1.215836 6.046922 27 1 0 0.388717 -1.223373 4.156203 28 1 0 1.251445 1.687317 3.743492 29 1 0 2.139885 2.290528 1.667564 30 1 0 2.572056 1.881364 -0.730975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393313 0.000000 3 C 2.441941 1.407797 0.000000 4 C 2.789176 2.411561 1.409210 0.000000 5 C 2.412201 2.780528 2.436538 1.391110 0.000000 6 C 1.395404 2.416265 2.825061 2.421773 1.398533 7 H 2.158791 3.402841 3.911606 3.405790 2.160399 8 H 3.398799 3.867488 3.416544 2.146759 1.086982 9 H 3.875200 3.402311 2.165675 1.086187 2.142193 10 C 3.764491 2.472398 1.464725 2.531339 3.798638 11 C 4.956553 3.753588 2.525905 3.068837 4.455827 12 C 6.230124 4.931897 3.862637 4.523396 5.908036 13 C 7.269029 6.019079 4.903534 5.387646 6.751877 14 C 8.577966 7.280526 6.260389 6.833594 8.198782 15 C 9.078078 7.715881 6.830973 7.583608 8.962671 16 C 10.406400 9.037207 8.196453 8.963044 10.339015 17 C 11.229121 9.894937 8.989752 9.644031 11.005808 18 C 10.845869 9.575070 8.579707 9.082738 10.411001 19 C 9.575454 8.335991 7.282559 7.720792 9.041999 20 H 9.457562 8.304774 7.193312 7.466340 8.727697 21 H 11.638666 10.408148 9.393230 9.814818 11.108630 22 H 12.269065 10.927902 10.053221 10.726923 12.087648 23 H 10.905144 9.517337 8.766747 9.621398 10.993046 24 H 8.557172 7.175919 6.373048 7.228685 8.598066 25 H 7.295474 6.160571 4.954551 5.187639 6.491344 26 H 6.436385 5.072597 4.212212 5.094992 6.450202 27 H 5.170858 4.162628 2.786501 2.797024 4.146484 28 H 4.006449 2.614939 2.162500 3.458675 4.597669 29 H 2.150843 1.087736 2.156053 3.398130 3.868262 30 H 1.086891 2.150553 3.421358 3.876044 3.400627 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.157699 2.488637 0.000000 9 H 3.399408 4.293377 2.457128 0.000000 10 C 4.288880 5.375368 4.675165 2.772044 0.000000 11 C 5.246531 6.316895 5.125591 2.798283 1.350887 12 C 6.648689 7.727468 6.572170 4.204434 2.474844 13 C 7.591250 8.647837 7.307359 4.914451 3.618502 14 C 8.990037 10.053595 8.770312 6.378255 4.903534 15 C 9.641487 10.724385 9.622308 7.231171 5.385028 16 C 11.003473 12.085293 10.994440 8.601016 6.749655 17 C 11.742175 12.809042 11.590033 9.202365 7.590988 18 C 11.231479 12.271613 10.911279 8.564585 7.270652 19 C 9.897563 10.930714 9.523567 7.183625 6.020996 20 H 9.652572 10.646212 9.118216 6.862397 6.070309 21 H 11.964875 12.981573 11.551273 9.255099 8.142664 22 H 12.808965 13.876158 12.675322 10.288760 8.647481 23 H 11.586199 12.671377 11.695818 9.319569 7.304003 24 H 9.197141 10.283501 9.317939 6.966939 4.909123 25 H 7.444090 8.457162 6.923272 4.587941 3.884870 26 H 7.033789 8.119644 7.208111 4.930818 2.753911 27 H 5.170861 6.186523 4.615724 2.178389 2.111150 28 H 4.824525 5.889518 5.559267 3.833719 1.090777 29 H 3.399813 4.298860 4.955222 4.304321 2.660670 30 H 2.157056 2.490802 4.301727 4.962077 4.622609 11 12 13 14 15 11 C 0.000000 12 C 1.456143 0.000000 13 C 2.474839 1.350904 0.000000 14 C 3.862697 2.526001 1.464792 0.000000 15 C 4.522725 3.068351 2.531329 1.409247 0.000000 16 C 5.907490 4.455489 3.798586 2.436450 1.391123 17 C 6.648658 5.246570 4.288892 2.825010 2.421874 18 C 6.230617 4.956959 3.764604 2.441979 2.789365 19 C 4.932400 3.753945 2.472411 1.407688 2.411559 20 H 4.942195 4.008122 2.660654 2.155944 3.398122 21 H 7.079649 5.885907 4.622564 3.421277 3.876205 22 H 7.727408 6.316893 5.375402 3.911574 3.405767 23 H 6.571490 5.125219 4.675228 3.416554 2.146847 24 H 4.203014 2.797152 2.771931 2.165668 1.086134 25 H 2.678161 2.093639 1.090775 2.162502 3.459015 26 H 2.170280 1.090203 2.111219 2.786641 2.795654 27 H 1.090187 2.170237 2.753730 4.212154 5.095652 28 H 2.093595 2.678088 3.884652 4.954283 5.183392 29 H 4.007566 4.941316 6.066853 7.189579 7.459554 30 H 5.885515 7.079095 8.140221 9.390545 9.809085 16 17 18 19 20 16 C 0.000000 17 C 1.398543 0.000000 18 C 2.412225 1.395398 0.000000 19 C 2.780389 2.416190 1.393364 0.000000 20 H 3.868132 3.399735 2.150834 1.087745 0.000000 21 H 3.400734 2.157210 1.086864 2.150494 2.471090 22 H 2.160238 1.086568 2.158971 3.402928 4.298994 23 H 1.086997 2.157585 3.398746 3.867367 4.955111 24 H 2.142284 3.399520 3.875349 3.402245 4.304237 25 H 4.597845 4.824479 4.006195 2.614496 2.336343 26 H 4.145581 5.170929 5.171726 4.163498 4.649715 27 H 6.450718 7.033753 6.435822 5.071778 4.872227 28 H 6.487704 7.443444 7.297579 6.163098 6.372893 29 H 8.720911 9.647966 9.455271 8.302965 8.390538 30 H 11.102795 11.961294 11.637549 10.407507 10.330548 21 22 23 24 25 21 H 0.000000 22 H 2.491334 0.000000 23 H 4.301768 2.488168 0.000000 24 H 4.962201 4.293332 2.457406 0.000000 25 H 4.668717 5.889557 5.559681 3.834255 0.000000 26 H 6.189053 6.186483 4.614409 2.174872 3.063888 27 H 7.181316 8.119643 7.209155 4.932110 2.539538 28 H 8.227620 8.456359 6.917727 4.579332 4.383337 29 H 10.329257 10.641334 9.109899 6.852653 6.368244 30 H 12.442477 12.977710 11.543780 9.246560 8.224228 26 27 28 29 30 26 H 0.000000 27 H 3.087741 0.000000 28 H 2.539872 3.063780 0.000000 29 H 4.873696 4.648378 2.337235 0.000000 30 H 7.182410 6.187962 4.669318 2.471270 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3409649 0.1461870 0.1411172 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6716654129 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002320 -0.000254 0.000121 Rot= 1.000000 0.000011 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110240097 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004997 -0.000003535 -0.000036650 2 6 -0.000034278 -0.000036044 0.000044856 3 6 0.000074067 0.000107119 -0.000093636 4 6 -0.000048268 -0.000040702 0.000055491 5 6 0.000039963 0.000031014 -0.000031948 6 6 -0.000033801 -0.000032392 0.000015557 7 1 0.000006267 0.000016573 -0.000006159 8 1 -0.000001370 -0.000009439 0.000009454 9 1 0.000000625 0.000015087 0.000002785 10 6 -0.007424931 0.002808822 -0.000986796 11 6 0.007429406 -0.005752671 0.001668663 12 6 0.007477666 0.005814240 -0.000974316 13 6 -0.007462231 -0.002883747 0.000304403 14 6 0.000031362 -0.000013133 0.000010937 15 6 0.000005927 0.000039911 0.000024688 16 6 -0.000006961 -0.000025244 -0.000012641 17 6 -0.000014778 0.000021303 0.000003971 18 6 0.000011459 0.000001225 -0.000033327 19 6 -0.000007461 -0.000010955 0.000033779 20 1 -0.000004530 0.000003011 -0.000000878 21 1 -0.000007086 0.000001904 0.000026625 22 1 0.000020403 -0.000040433 -0.000004325 23 1 0.000004486 0.000012247 -0.000021771 24 1 -0.000015531 -0.000008198 -0.000006414 25 1 0.000008479 -0.000003490 0.000008542 26 1 -0.000027797 0.000007970 -0.000050595 27 1 -0.000044472 -0.000020073 0.000048487 28 1 0.000014542 0.000002712 -0.000004378 29 1 -0.000000012 0.000001038 0.000004236 30 1 0.000003858 -0.000004118 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477666 RMS 0.001855609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008401505 RMS 0.000985899 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-05 DEPred=-3.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 9.9379D-01 1.9238D-01 Trust test= 1.02D+00 RLast= 6.41D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00177 0.01408 0.01729 0.01822 Eigenvalues --- 0.02002 0.02050 0.02069 0.02088 0.02104 Eigenvalues --- 0.02145 0.02161 0.02170 0.02206 0.02312 Eigenvalues --- 0.02350 0.02384 0.02453 0.02546 0.02579 Eigenvalues --- 0.02618 0.02694 0.02727 0.02768 0.02824 Eigenvalues --- 0.02977 0.11935 0.12213 0.12756 0.12983 Eigenvalues --- 0.13494 0.14167 0.14524 0.14789 0.15267 Eigenvalues --- 0.15657 0.15842 0.15928 0.15973 0.16001 Eigenvalues --- 0.16486 0.18227 0.19756 0.20455 0.21188 Eigenvalues --- 0.21946 0.22070 0.22220 0.22735 0.22868 Eigenvalues --- 0.23450 0.24895 0.32598 0.33484 0.34009 Eigenvalues --- 0.34791 0.34937 0.34981 0.35081 0.35107 Eigenvalues --- 0.35159 0.35182 0.35198 0.35217 0.35225 Eigenvalues --- 0.35276 0.35314 0.35434 0.35749 0.37771 Eigenvalues --- 0.38650 0.41760 0.42233 0.42548 0.42603 Eigenvalues --- 0.44611 0.45612 0.46453 0.47534 0.48452 Eigenvalues --- 0.48814 0.57277 0.576111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.01238512D-07 EMin= 1.42896564D-03 Quartic linear search produced a step of 0.03587. Iteration 1 RMS(Cart)= 0.00332174 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00003 0.00000 0.00009 0.00009 2.63307 R2 2.63693 0.00000 0.00000 -0.00003 -0.00003 2.63690 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66035 -0.00006 0.00000 -0.00017 -0.00017 2.66018 R5 2.05552 0.00000 0.00000 0.00001 0.00001 2.05553 R6 2.66302 0.00000 -0.00001 0.00006 0.00005 2.66307 R7 2.76793 0.00003 0.00002 0.00013 0.00015 2.76808 R8 2.62882 0.00002 0.00000 0.00003 0.00003 2.62885 R9 2.05260 -0.00001 0.00000 -0.00005 -0.00005 2.05255 R10 2.64284 -0.00002 0.00000 -0.00003 -0.00003 2.64281 R11 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R12 2.05328 0.00000 0.00000 0.00002 0.00002 2.05330 R13 2.55281 0.00001 -0.00004 0.00000 -0.00004 2.55277 R14 2.06127 0.00000 0.00000 0.00001 0.00001 2.06128 R15 2.75171 0.00002 0.00015 0.00008 0.00023 2.75194 R16 2.06015 0.00002 0.00000 0.00002 0.00002 2.06018 R17 2.55284 -0.00001 -0.00004 -0.00002 -0.00005 2.55279 R18 2.06018 0.00000 0.00001 0.00000 0.00000 2.06019 R19 2.76806 0.00002 0.00003 0.00005 0.00008 2.76813 R20 2.06127 0.00000 0.00000 0.00002 0.00002 2.06128 R21 2.66309 0.00001 -0.00001 0.00003 0.00002 2.66311 R22 2.66014 0.00001 -0.00001 0.00004 0.00003 2.66017 R23 2.62884 -0.00002 0.00000 -0.00004 -0.00003 2.62881 R24 2.05250 0.00000 0.00000 0.00001 0.00001 2.05251 R25 2.64286 0.00002 0.00000 0.00003 0.00002 2.64289 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63692 -0.00001 0.00000 -0.00003 -0.00003 2.63689 R28 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05329 R29 2.63308 -0.00002 0.00000 -0.00005 -0.00005 2.63303 R30 2.05387 0.00001 0.00000 0.00004 0.00003 2.05391 R31 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05553 A1 2.09607 0.00000 0.00000 -0.00002 -0.00002 2.09605 A2 2.08977 0.00000 0.00000 0.00002 0.00002 2.08979 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11762 -0.00001 0.00000 -0.00003 -0.00003 2.11759 A5 2.08910 0.00001 0.00000 0.00003 0.00003 2.08913 A6 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A7 2.05524 0.00002 0.00000 0.00010 0.00010 2.05534 A8 2.07308 0.00007 -0.00002 0.00029 0.00028 2.07335 A9 2.15486 -0.00009 0.00002 -0.00040 -0.00038 2.15449 A10 2.11076 -0.00002 0.00000 -0.00009 -0.00009 2.11067 A11 2.09206 0.00000 0.00000 -0.00001 -0.00001 2.09206 A12 2.08031 0.00002 0.00000 0.00010 0.00010 2.08041 A13 2.10284 0.00000 0.00000 0.00002 0.00002 2.10286 A14 2.08668 -0.00001 0.00000 -0.00010 -0.00010 2.08658 A15 2.09366 0.00001 0.00000 0.00009 0.00008 2.09374 A16 2.08382 0.00000 0.00000 0.00002 0.00002 2.08384 A17 2.10068 -0.00002 0.00001 -0.00016 -0.00016 2.10052 A18 2.09868 0.00002 -0.00001 0.00014 0.00014 2.09882 A19 2.22555 -0.00002 -0.00001 0.00011 0.00009 2.22564 A20 2.00394 0.00000 -0.00001 -0.00009 -0.00009 2.00385 A21 2.05369 0.00002 0.00002 -0.00002 0.00000 2.05369 A22 2.15798 0.00020 0.00005 -0.00005 -0.00001 2.15797 A23 2.08300 0.00071 0.00012 0.00055 0.00066 2.08366 A24 2.02783 -0.00026 -0.00003 -0.00042 -0.00045 2.02738 A25 2.15795 0.00018 0.00005 -0.00017 -0.00012 2.15783 A26 2.02788 -0.00024 -0.00004 -0.00026 -0.00030 2.02758 A27 2.08306 0.00071 0.00012 0.00041 0.00052 2.08359 A28 2.22558 0.00001 -0.00001 0.00012 0.00010 2.22568 A29 2.05374 0.00000 0.00002 0.00001 0.00003 2.05377 A30 2.00386 -0.00002 0.00000 -0.00013 -0.00013 2.00372 A31 2.15471 -0.00002 0.00001 -0.00013 -0.00012 2.15459 A32 2.07314 0.00002 -0.00001 0.00011 0.00010 2.07324 A33 2.05532 0.00000 0.00000 0.00002 0.00002 2.05535 A34 2.11057 -0.00001 0.00000 0.00000 0.00000 2.11056 A35 2.09207 -0.00001 0.00000 -0.00007 -0.00007 2.09200 A36 2.08051 0.00001 0.00000 0.00007 0.00007 2.08058 A37 2.10296 0.00000 0.00000 -0.00003 -0.00003 2.10293 A38 2.08678 -0.00002 0.00001 -0.00017 -0.00016 2.08663 A39 2.09344 0.00002 -0.00001 0.00019 0.00018 2.09362 A40 2.08385 0.00001 0.00000 0.00002 0.00002 2.08387 A41 2.09838 0.00004 -0.00001 0.00032 0.00030 2.09868 A42 2.10095 -0.00005 0.00001 -0.00034 -0.00032 2.10063 A43 2.09590 0.00000 0.00000 0.00003 0.00003 2.09593 A44 2.09765 -0.00003 0.00001 -0.00021 -0.00020 2.09745 A45 2.08963 0.00002 -0.00001 0.00018 0.00017 2.08980 A46 2.11775 0.00000 0.00000 -0.00004 -0.00004 2.11771 A47 2.07643 0.00000 0.00000 -0.00002 -0.00002 2.07641 A48 2.08900 0.00000 0.00000 0.00006 0.00006 2.08906 D1 0.00389 0.00000 0.00001 -0.00024 -0.00023 0.00366 D2 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D3 -3.13947 0.00000 0.00000 -0.00007 -0.00007 -3.13953 D4 -0.00197 0.00000 0.00000 0.00017 0.00017 -0.00180 D5 0.00168 0.00000 0.00001 -0.00015 -0.00014 0.00154 D6 3.13912 0.00000 -0.00001 0.00017 0.00017 3.13929 D7 -3.13814 0.00000 0.00001 -0.00032 -0.00030 -3.13845 D8 -0.00069 0.00000 0.00000 0.00001 0.00000 -0.00069 D9 -0.00783 0.00000 -0.00001 0.00039 0.00038 -0.00746 D10 3.13205 0.00000 -0.00003 0.00034 0.00031 3.13236 D11 3.13782 0.00000 -0.00001 0.00015 0.00014 3.13796 D12 -0.00548 0.00000 -0.00002 0.00009 0.00007 -0.00540 D13 0.00641 0.00001 0.00001 -0.00017 -0.00016 0.00625 D14 -3.12381 0.00000 0.00003 -0.00076 -0.00073 -3.12454 D15 -3.13339 0.00000 0.00002 -0.00011 -0.00009 -3.13348 D16 0.01958 0.00000 0.00004 -0.00071 -0.00066 0.01892 D17 -3.02638 -0.00001 0.00020 -0.00544 -0.00524 -3.03161 D18 0.11748 -0.00001 0.00021 -0.00495 -0.00474 0.11274 D19 0.11340 -0.00001 0.00019 -0.00549 -0.00531 0.10810 D20 -3.02593 -0.00001 0.00020 -0.00500 -0.00481 -3.03073 D21 -0.00107 -0.00001 0.00001 -0.00021 -0.00020 -0.00127 D22 -3.13866 -0.00001 0.00001 -0.00033 -0.00032 -3.13897 D23 3.12922 0.00000 -0.00002 0.00038 0.00037 3.12958 D24 -0.00837 0.00000 -0.00001 0.00026 0.00025 -0.00812 D25 -0.00307 0.00001 -0.00001 0.00037 0.00035 -0.00271 D26 -3.14052 0.00000 0.00000 0.00005 0.00005 -3.14048 D27 3.13450 0.00000 -0.00002 0.00049 0.00047 3.13497 D28 -0.00296 0.00000 -0.00001 0.00017 0.00016 -0.00279 D29 3.03445 0.00211 0.00038 0.00041 0.00079 3.03524 D30 0.08135 -0.00209 -0.00040 -0.00007 -0.00047 0.08088 D31 -0.10947 0.00210 0.00037 -0.00009 0.00028 -0.10919 D32 -3.06256 -0.00210 -0.00041 -0.00057 -0.00098 -3.06355 D33 -2.38761 -0.00840 0.00000 0.00000 0.00000 -2.38761 D34 0.57147 -0.00424 0.00079 -0.00010 0.00069 0.57216 D35 0.57095 -0.00423 0.00078 0.00056 0.00133 0.57228 D36 -2.75316 -0.00007 0.00156 0.00046 0.00202 -2.75114 D37 3.03401 0.00210 0.00039 0.00017 0.00056 3.03457 D38 -0.11034 0.00210 0.00038 0.00020 0.00058 -0.10976 D39 0.08038 -0.00209 -0.00040 0.00033 -0.00007 0.08031 D40 -3.06397 -0.00209 -0.00041 0.00037 -0.00005 -3.06402 D41 0.10329 0.00000 0.00018 -0.00065 -0.00047 0.10282 D42 -3.03510 0.00000 0.00021 -0.00098 -0.00078 -3.03587 D43 -3.03561 0.00000 0.00019 -0.00068 -0.00050 -3.03610 D44 0.10919 -0.00001 0.00021 -0.00101 -0.00080 0.10839 D45 -3.13233 0.00000 0.00004 -0.00020 -0.00016 -3.13249 D46 0.01902 0.00000 0.00004 0.00012 0.00016 0.01918 D47 0.00609 0.00000 0.00001 0.00013 0.00014 0.00623 D48 -3.12574 0.00001 0.00001 0.00045 0.00046 -3.12528 D49 3.13137 0.00000 -0.00003 0.00017 0.00013 3.13150 D50 -0.00591 0.00000 -0.00003 0.00008 0.00006 -0.00585 D51 -0.00721 0.00000 -0.00001 -0.00014 -0.00015 -0.00736 D52 3.13870 0.00000 0.00000 -0.00023 -0.00023 3.13847 D53 -0.00123 0.00000 0.00000 -0.00003 -0.00003 -0.00126 D54 -3.13880 0.00000 0.00001 -0.00020 -0.00019 -3.13899 D55 3.13067 -0.00001 -0.00001 -0.00035 -0.00035 3.13031 D56 -0.00691 -0.00001 0.00001 -0.00051 -0.00051 -0.00741 D57 -0.00273 0.00000 0.00000 -0.00006 -0.00007 -0.00280 D58 -3.14042 0.00000 0.00000 -0.00014 -0.00013 -3.14056 D59 3.13483 0.00000 -0.00002 0.00010 0.00009 3.13491 D60 -0.00287 0.00000 -0.00001 0.00003 0.00002 -0.00285 D61 0.00164 0.00000 0.00001 0.00005 0.00006 0.00170 D62 -3.13869 0.00001 0.00000 0.00026 0.00025 -3.13844 D63 3.13933 0.00000 0.00000 0.00013 0.00013 3.13945 D64 -0.00100 0.00001 -0.00001 0.00034 0.00032 -0.00068 D65 0.00344 0.00000 0.00000 0.00005 0.00006 0.00349 D66 3.14068 0.00000 -0.00001 0.00014 0.00014 3.14081 D67 -3.13941 0.00000 0.00001 -0.00015 -0.00014 -3.13955 D68 -0.00217 0.00000 0.00000 -0.00006 -0.00006 -0.00223 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014559 0.001800 NO RMS Displacement 0.003321 0.001200 NO Predicted change in Energy=-3.008261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090539 1.112447 -0.132727 2 6 0 1.847447 1.343165 1.219725 3 6 0 1.237618 0.367381 2.030649 4 6 0 0.870753 -0.852018 1.426980 5 6 0 1.111948 -1.082383 0.076428 6 6 0 1.724568 -0.103129 -0.711994 7 1 0 1.910232 -0.286653 -1.766724 8 1 0 0.817462 -2.030245 -0.366713 9 1 0 0.383509 -1.622707 2.017216 10 6 0 1.018936 0.664308 3.448275 11 6 0 0.562745 -0.174643 4.403729 12 6 0 0.496777 0.171391 5.816746 13 6 0 0.867748 -0.665501 6.810153 14 6 0 0.954523 -0.367790 8.241787 15 6 0 0.533879 0.852050 8.808408 16 6 0 0.650440 1.083325 10.175193 17 6 0 1.188350 0.104681 11.017133 18 6 0 1.605779 -1.111322 10.474746 19 6 0 1.487581 -1.342890 9.105879 20 1 0 1.815672 -2.292837 8.689781 21 1 0 2.022932 -1.881866 11.117829 22 1 0 1.276671 0.289156 12.084266 23 1 0 0.316640 2.031457 10.588933 24 1 0 0.103348 1.622457 8.175306 25 1 0 1.135918 -1.687215 6.538137 26 1 0 0.293466 1.217508 6.046635 27 1 0 0.386818 -1.221784 4.156587 28 1 0 1.256088 1.687224 3.743579 29 1 0 2.135546 2.293005 1.664679 30 1 0 2.564747 1.883431 -0.734423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.441883 1.407708 0.000000 4 C 2.789209 2.411579 1.409234 0.000000 5 C 2.412191 2.780534 2.436512 1.391128 0.000000 6 C 1.395389 2.416279 2.824994 2.421786 1.398517 7 H 2.158689 3.402812 3.911548 3.405863 2.160475 8 H 3.398822 3.867500 3.416502 2.146717 1.086986 9 H 3.875213 3.402279 2.165672 1.086161 2.142250 10 C 3.764670 2.472592 1.464805 2.531173 3.798544 11 C 4.956833 3.753942 2.526016 3.068345 4.455464 12 C 6.230722 4.932541 3.862873 4.522971 5.907761 13 C 7.270482 6.020584 4.903806 5.386404 6.751036 14 C 8.579867 7.282447 6.260900 6.832502 8.198081 15 C 9.079366 7.717173 6.831411 7.583060 8.962347 16 C 10.408071 9.038846 8.197009 8.962439 10.338682 17 C 11.231604 9.897346 8.990459 9.642986 11.005181 18 C 10.848899 9.578012 8.580494 9.081275 10.410078 19 C 9.578313 8.338813 7.283295 7.719256 9.041015 20 H 9.460875 8.308023 7.194091 7.464389 8.726413 21 H 11.642401 10.411728 9.394290 9.813290 11.107728 22 H 12.271719 10.930460 10.053997 10.725893 12.087035 23 H 10.906204 9.518360 8.767074 9.620959 10.992784 24 H 8.557596 7.176350 6.373273 7.228544 8.597981 25 H 7.297249 6.162384 4.954711 5.185729 6.489999 26 H 6.436227 5.072445 4.212159 5.094841 6.450022 27 H 5.171993 4.163839 2.787278 2.796725 4.146437 28 H 4.006547 2.614941 2.162511 3.458737 4.597771 29 H 2.150910 1.087741 2.155977 3.398143 3.868274 30 H 1.086889 2.150605 3.421301 3.876076 3.400611 6 7 8 9 10 6 C 0.000000 7 H 1.086557 0.000000 8 H 2.157739 2.488833 0.000000 9 H 3.399433 4.293498 2.457137 0.000000 10 C 4.288907 5.375403 4.674970 2.771667 0.000000 11 C 5.246482 6.316863 5.124965 2.797224 1.350867 12 C 6.648856 7.727657 6.571545 4.203337 2.474928 13 C 7.591647 8.648302 7.305646 4.911515 3.618490 14 C 8.990730 10.054366 8.768627 6.375434 4.903788 15 C 9.642000 10.724943 9.621377 7.229614 5.385308 16 C 11.004193 12.086078 10.993361 8.599212 6.750021 17 C 11.743217 12.810202 11.588245 9.199465 7.591409 18 C 11.232707 12.272993 10.908854 8.560681 7.271075 19 C 9.898677 10.931961 9.521109 7.179583 6.021374 20 H 9.653833 10.647639 9.115123 6.857353 6.070657 21 H 11.966522 12.983417 11.548588 9.250731 8.143284 22 H 12.810104 13.877423 12.673491 10.285837 8.647976 23 H 11.586617 12.671837 11.695060 9.318354 7.304198 24 H 9.197289 10.283652 9.317633 6.966467 4.909295 25 H 7.444477 8.457651 6.920696 4.583558 3.884661 26 H 7.033577 8.119422 7.207878 4.930633 2.753872 27 H 5.171465 6.187154 4.615117 2.176616 2.111545 28 H 4.824621 5.889612 5.559359 3.833715 1.090781 29 H 3.399844 4.298829 4.955239 4.304268 2.660956 30 H 2.157040 2.490643 4.301753 4.962088 4.622851 11 12 13 14 15 11 C 0.000000 12 C 1.456265 0.000000 13 C 2.474842 1.350876 0.000000 14 C 3.862834 2.526079 1.464834 0.000000 15 C 4.522845 3.068340 2.531294 1.409259 0.000000 16 C 5.907619 4.455479 3.798566 2.436444 1.391106 17 C 6.648798 5.246594 4.288898 2.824969 2.421851 18 C 6.230772 4.957035 3.764662 2.441941 2.789352 19 C 4.932579 3.754082 2.472530 1.407702 2.411597 20 H 4.942349 4.008270 2.660786 2.155941 3.398144 21 H 7.079964 5.886128 4.622777 3.421336 3.876210 22 H 7.727576 6.316954 5.375393 3.911521 3.405853 23 H 6.571468 5.125043 4.675092 3.416486 2.146734 24 H 4.203024 2.796996 2.771769 2.165641 1.086140 25 H 2.678077 2.093639 1.090783 2.162455 3.458967 26 H 2.170192 1.090204 2.111512 2.787268 2.796202 27 H 1.090200 2.170059 2.753572 4.211943 5.095278 28 H 2.093579 2.678120 3.884585 4.954584 5.183782 29 H 4.008165 4.942314 6.069264 7.192565 7.461537 30 H 5.885940 7.079929 8.142327 9.393251 9.810901 16 17 18 19 20 16 C 0.000000 17 C 1.398555 0.000000 18 C 2.412236 1.395383 0.000000 19 C 2.780424 2.416174 1.393338 0.000000 20 H 3.868163 3.399734 2.150844 1.087740 0.000000 21 H 3.400685 2.157090 1.086882 2.150591 2.471290 22 H 2.160423 1.086556 2.158751 3.402770 4.298806 23 H 1.086995 2.157708 3.398821 3.867399 4.955139 24 H 2.142316 3.399538 3.875341 3.402257 4.304215 25 H 4.597799 4.824422 4.006159 2.614484 2.336325 26 H 4.146134 5.171562 5.172405 4.164195 4.650360 27 H 6.450321 7.033425 6.435620 5.071670 4.872230 28 H 6.488233 7.444033 7.298134 6.163558 6.373299 29 H 8.723400 9.651650 9.459776 8.307288 8.395494 30 H 11.105154 11.964844 11.641891 10.411578 10.335276 21 22 23 24 25 21 H 0.000000 22 H 2.490832 0.000000 23 H 4.301775 2.488633 0.000000 24 H 4.962210 4.293523 2.457309 0.000000 25 H 4.668861 5.889431 5.559559 3.834117 0.000000 26 H 6.189845 6.187206 4.614707 2.175172 3.064101 27 H 7.181328 8.119290 7.208578 4.931549 2.539598 28 H 8.228367 8.457073 6.918088 4.579652 4.383017 29 H 10.334615 10.645227 9.111484 6.853301 6.371185 30 H 12.447767 12.981511 11.545315 9.247154 8.226858 26 27 28 29 30 26 H 0.000000 27 H 3.087255 0.000000 28 H 2.539949 3.064072 0.000000 29 H 4.873550 4.649881 2.337143 0.000000 30 H 7.182264 6.189322 4.669431 2.471367 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3425707 0.1461797 0.1410824 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6597111959 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000393 0.000142 -0.000064 Rot= 1.000000 -0.000007 0.000012 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110240363 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002053 -0.000000291 0.000000424 2 6 -0.000008249 -0.000003387 0.000010102 3 6 0.000012052 0.000013724 0.000000393 4 6 -0.000000214 -0.000002026 -0.000007685 5 6 -0.000002235 0.000003031 0.000005759 6 6 -0.000002357 -0.000010095 -0.000003598 7 1 -0.000001149 0.000001251 0.000000537 8 1 -0.000002356 -0.000002191 -0.000002106 9 1 -0.000004048 0.000001417 -0.000008351 10 6 -0.007393610 0.002816917 -0.001040515 11 6 0.007363842 -0.005752446 0.001753307 12 6 0.007476636 0.005800272 -0.001063752 13 6 -0.007439308 -0.002869466 0.000355535 14 6 0.000003644 -0.000005741 0.000000921 15 6 -0.000002418 0.000009433 0.000008800 16 6 0.000004317 -0.000011573 -0.000002739 17 6 -0.000004561 0.000021463 -0.000000083 18 6 0.000005209 -0.000009323 -0.000007087 19 6 -0.000006693 -0.000001242 -0.000005852 20 1 0.000002093 0.000000213 -0.000000741 21 1 -0.000002295 0.000001012 0.000002226 22 1 0.000001510 -0.000006868 0.000000375 23 1 0.000002089 0.000004180 -0.000000393 24 1 0.000002849 -0.000000774 -0.000000479 25 1 -0.000003299 0.000001741 -0.000001964 26 1 -0.000006431 -0.000001468 -0.000001662 27 1 -0.000002305 0.000001362 0.000004488 28 1 0.000002188 0.000002301 0.000001849 29 1 0.000003712 -0.000000693 0.000000723 30 1 -0.000000667 -0.000000732 0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476636 RMS 0.001851290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008375956 RMS 0.000982882 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.66D-07 DEPred=-3.01D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 1.08D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.00202 0.01371 0.01723 0.01828 Eigenvalues --- 0.01993 0.02051 0.02070 0.02088 0.02105 Eigenvalues --- 0.02145 0.02161 0.02169 0.02214 0.02309 Eigenvalues --- 0.02348 0.02388 0.02456 0.02547 0.02577 Eigenvalues --- 0.02619 0.02696 0.02729 0.02768 0.02825 Eigenvalues --- 0.02984 0.11793 0.12129 0.12436 0.12926 Eigenvalues --- 0.13494 0.14115 0.14535 0.14795 0.15266 Eigenvalues --- 0.15626 0.15838 0.15902 0.15969 0.16001 Eigenvalues --- 0.16518 0.18229 0.19677 0.20560 0.21180 Eigenvalues --- 0.21952 0.22066 0.22232 0.22857 0.23060 Eigenvalues --- 0.23747 0.24910 0.32592 0.33469 0.34063 Eigenvalues --- 0.34789 0.34935 0.34980 0.35080 0.35107 Eigenvalues --- 0.35156 0.35182 0.35199 0.35212 0.35225 Eigenvalues --- 0.35275 0.35311 0.35431 0.35794 0.37772 Eigenvalues --- 0.38669 0.41761 0.42239 0.42588 0.42652 Eigenvalues --- 0.44601 0.45613 0.46474 0.47520 0.48403 Eigenvalues --- 0.48787 0.57251 0.576701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.49529604D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91625 0.08375 Iteration 1 RMS(Cart)= 0.00125486 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 0.00000 -0.00001 0.00001 0.00001 2.63308 R2 2.63690 0.00000 0.00000 0.00001 0.00001 2.63691 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66018 -0.00001 0.00001 -0.00004 -0.00003 2.66015 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66307 0.00001 0.00000 0.00002 0.00002 2.66308 R7 2.76808 0.00000 -0.00001 0.00001 -0.00001 2.76807 R8 2.62885 0.00000 0.00000 0.00000 -0.00001 2.62885 R9 2.05255 0.00000 0.00000 -0.00001 0.00000 2.05254 R10 2.64281 0.00000 0.00000 -0.00001 -0.00001 2.64281 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05411 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55277 -0.00001 0.00000 -0.00002 -0.00002 2.55275 R14 2.06128 0.00000 0.00000 0.00001 0.00001 2.06129 R15 2.75194 0.00000 -0.00002 0.00005 0.00003 2.75197 R16 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R17 2.55279 -0.00001 0.00000 -0.00003 -0.00002 2.55276 R18 2.06019 0.00000 0.00000 0.00000 -0.00001 2.06018 R19 2.76813 0.00000 -0.00001 0.00001 0.00000 2.76813 R20 2.06128 0.00000 0.00000 0.00000 -0.00001 2.06128 R21 2.66311 0.00001 0.00000 0.00001 0.00001 2.66312 R22 2.66017 -0.00001 0.00000 -0.00001 -0.00001 2.66016 R23 2.62881 -0.00001 0.00000 -0.00002 -0.00001 2.62880 R24 2.05251 0.00000 0.00000 0.00000 0.00000 2.05250 R25 2.64289 -0.00001 0.00000 -0.00001 -0.00001 2.64287 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63689 0.00001 0.00000 0.00002 0.00002 2.63691 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63303 0.00000 0.00000 -0.00001 0.00000 2.63302 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A2 2.08979 0.00000 0.00000 -0.00001 -0.00002 2.08977 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11759 0.00000 0.00000 -0.00001 -0.00001 2.11758 A5 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A6 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A7 2.05534 0.00000 -0.00001 0.00001 0.00000 2.05535 A8 2.07335 -0.00001 -0.00002 0.00001 -0.00001 2.07334 A9 2.15449 0.00002 0.00003 -0.00002 0.00001 2.15450 A10 2.11067 0.00000 0.00001 0.00000 0.00001 2.11067 A11 2.09206 0.00000 0.00000 0.00001 0.00001 2.09206 A12 2.08041 -0.00001 -0.00001 -0.00001 -0.00002 2.08040 A13 2.10286 0.00000 0.00000 0.00000 0.00000 2.10285 A14 2.08658 0.00000 0.00001 0.00000 0.00001 2.08659 A15 2.09374 0.00000 -0.00001 0.00000 -0.00001 2.09373 A16 2.08384 0.00000 0.00000 -0.00001 -0.00001 2.08383 A17 2.10052 0.00000 0.00001 -0.00002 0.00000 2.10051 A18 2.09882 0.00000 -0.00001 0.00002 0.00001 2.09883 A19 2.22564 0.00002 -0.00001 0.00007 0.00006 2.22570 A20 2.00385 -0.00001 0.00001 -0.00003 -0.00002 2.00383 A21 2.05369 -0.00001 0.00000 -0.00004 -0.00004 2.05365 A22 2.15797 0.00019 0.00000 -0.00003 -0.00003 2.15795 A23 2.08366 0.00065 -0.00006 0.00009 0.00004 2.08370 A24 2.02738 -0.00020 0.00004 -0.00005 -0.00001 2.02737 A25 2.15783 0.00020 0.00001 0.00001 0.00002 2.15784 A26 2.02758 -0.00020 0.00003 -0.00004 -0.00001 2.02756 A27 2.08359 0.00064 -0.00004 0.00008 0.00004 2.08362 A28 2.22568 0.00000 -0.00001 -0.00001 -0.00002 2.22566 A29 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 A30 2.00372 0.00000 0.00001 0.00001 0.00002 2.00375 A31 2.15459 0.00000 0.00001 -0.00003 -0.00002 2.15458 A32 2.07324 0.00000 -0.00001 0.00001 0.00000 2.07324 A33 2.05535 0.00000 0.00000 0.00002 0.00002 2.05536 A34 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A35 2.09200 0.00000 0.00001 -0.00002 -0.00001 2.09198 A36 2.08058 0.00000 -0.00001 0.00002 0.00002 2.08060 A37 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A38 2.08663 0.00000 0.00001 -0.00003 -0.00001 2.08661 A39 2.09362 0.00000 -0.00002 0.00003 0.00001 2.09364 A40 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A41 2.09868 0.00001 -0.00003 0.00007 0.00005 2.09873 A42 2.10063 -0.00001 0.00003 -0.00008 -0.00005 2.10058 A43 2.09593 0.00000 0.00000 0.00001 0.00000 2.09594 A44 2.09745 0.00000 0.00002 -0.00005 -0.00003 2.09742 A45 2.08980 0.00000 -0.00001 0.00004 0.00003 2.08983 A46 2.11771 0.00000 0.00000 -0.00002 -0.00002 2.11769 A47 2.07641 0.00000 0.00000 0.00001 0.00001 2.07642 A48 2.08906 0.00000 -0.00001 0.00002 0.00001 2.08907 D1 0.00366 0.00000 0.00002 0.00003 0.00005 0.00372 D2 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D3 -3.13953 0.00000 0.00001 0.00003 0.00004 -3.13950 D4 -0.00180 0.00000 -0.00001 -0.00007 -0.00008 -0.00188 D5 0.00154 0.00000 0.00001 0.00004 0.00005 0.00159 D6 3.13929 0.00000 -0.00001 -0.00001 -0.00003 3.13927 D7 -3.13845 0.00000 0.00003 0.00004 0.00007 -3.13838 D8 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D9 -0.00746 0.00000 -0.00003 -0.00014 -0.00017 -0.00762 D10 3.13236 0.00000 -0.00003 -0.00008 -0.00010 3.13226 D11 3.13796 0.00000 -0.00001 -0.00004 -0.00005 3.13791 D12 -0.00540 0.00000 -0.00001 0.00002 0.00001 -0.00539 D13 0.00625 0.00000 0.00001 0.00017 0.00018 0.00643 D14 -3.12454 0.00000 0.00006 0.00025 0.00032 -3.12422 D15 -3.13348 0.00000 0.00001 0.00011 0.00012 -3.13336 D16 0.01892 0.00000 0.00006 0.00019 0.00025 0.01917 D17 -3.03161 0.00000 0.00044 0.00107 0.00151 -3.03010 D18 0.11274 0.00000 0.00040 0.00088 0.00127 0.11402 D19 0.10810 0.00000 0.00044 0.00113 0.00158 0.10967 D20 -3.03073 0.00000 0.00040 0.00094 0.00134 -3.02939 D21 -0.00127 0.00000 0.00002 -0.00010 -0.00008 -0.00136 D22 -3.13897 0.00000 0.00003 -0.00004 -0.00001 -3.13899 D23 3.12958 0.00000 -0.00003 -0.00019 -0.00022 3.12936 D24 -0.00812 0.00000 -0.00002 -0.00013 -0.00015 -0.00826 D25 -0.00271 0.00000 -0.00003 -0.00001 -0.00003 -0.00275 D26 -3.14048 0.00000 0.00000 0.00005 0.00004 -3.14043 D27 3.13497 0.00000 -0.00004 -0.00007 -0.00011 3.13486 D28 -0.00279 0.00000 -0.00001 -0.00001 -0.00003 -0.00282 D29 3.03524 0.00209 -0.00007 0.00009 0.00002 3.03526 D30 0.08088 -0.00209 0.00004 -0.00005 -0.00001 0.08086 D31 -0.10919 0.00209 -0.00002 0.00029 0.00026 -0.10893 D32 -3.06355 -0.00209 0.00008 0.00014 0.00023 -3.06332 D33 -2.38761 -0.00838 0.00000 0.00000 0.00000 -2.38761 D34 0.57216 -0.00423 -0.00006 0.00031 0.00025 0.57241 D35 0.57228 -0.00424 -0.00011 0.00014 0.00003 0.57232 D36 -2.75114 -0.00010 -0.00017 0.00046 0.00029 -2.75085 D37 3.03457 0.00209 -0.00005 0.00012 0.00007 3.03463 D38 -0.10976 0.00209 -0.00005 0.00024 0.00019 -0.10958 D39 0.08031 -0.00209 0.00001 -0.00020 -0.00019 0.08012 D40 -3.06402 -0.00209 0.00000 -0.00008 -0.00007 -3.06409 D41 0.10282 0.00000 0.00004 0.00055 0.00059 0.10341 D42 -3.03587 0.00000 0.00006 0.00054 0.00060 -3.03527 D43 -3.03610 0.00000 0.00004 0.00043 0.00047 -3.03563 D44 0.10839 0.00000 0.00007 0.00042 0.00049 0.10888 D45 -3.13249 0.00000 0.00001 0.00004 0.00005 -3.13244 D46 0.01918 0.00000 -0.00001 0.00009 0.00008 0.01926 D47 0.00623 0.00000 -0.00001 0.00005 0.00004 0.00627 D48 -3.12528 0.00000 -0.00004 0.00010 0.00006 -3.12522 D49 3.13150 0.00000 -0.00001 -0.00006 -0.00007 3.13143 D50 -0.00585 0.00000 0.00000 0.00005 0.00005 -0.00581 D51 -0.00736 0.00000 0.00001 -0.00007 -0.00005 -0.00741 D52 3.13847 0.00000 0.00002 0.00004 0.00006 3.13854 D53 -0.00126 0.00000 0.00000 -0.00001 0.00000 -0.00127 D54 -3.13899 0.00000 0.00002 -0.00003 -0.00001 -3.13900 D55 3.13031 0.00000 0.00003 -0.00006 -0.00003 3.13028 D56 -0.00741 0.00000 0.00004 -0.00008 -0.00003 -0.00745 D57 -0.00280 0.00000 0.00001 -0.00002 -0.00002 -0.00281 D58 -3.14056 0.00000 0.00001 0.00004 0.00005 -3.14051 D59 3.13491 0.00000 -0.00001 0.00000 -0.00001 3.13490 D60 -0.00285 0.00000 0.00000 0.00006 0.00006 -0.00279 D61 0.00170 0.00000 0.00000 0.00001 0.00000 0.00170 D62 -3.13844 0.00000 -0.00002 0.00005 0.00003 -3.13841 D63 3.13945 0.00000 -0.00001 -0.00005 -0.00006 3.13939 D64 -0.00068 0.00000 -0.00003 -0.00001 -0.00004 -0.00071 D65 0.00349 0.00000 0.00000 0.00004 0.00003 0.00352 D66 3.14081 0.00000 -0.00001 -0.00007 -0.00008 3.14073 D67 -3.13955 0.00000 0.00001 -0.00001 0.00001 -3.13955 D68 -0.00223 0.00000 0.00001 -0.00011 -0.00011 -0.00234 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005331 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-6.396643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091889 1.111961 -0.132249 2 6 0 1.848562 1.342621 1.220175 3 6 0 1.237395 0.367310 2.030631 4 6 0 0.869245 -0.851475 1.426485 5 6 0 1.110692 -1.081789 0.075971 6 6 0 1.724761 -0.103058 -0.711966 7 1 0 1.910587 -0.286508 -1.766680 8 1 0 0.815209 -2.029171 -0.367544 9 1 0 0.380688 -1.621667 2.016279 10 6 0 1.018651 0.664090 3.448275 11 6 0 0.562759 -0.174991 4.403743 12 6 0 0.496730 0.171073 5.816765 13 6 0 0.867993 -0.665645 6.810192 14 6 0 0.954631 -0.367833 8.241813 15 6 0 0.532884 0.851630 8.808440 16 6 0 0.649415 1.083072 10.175192 17 6 0 1.188383 0.104984 11.017090 18 6 0 1.606892 -1.110655 10.474692 19 6 0 1.488711 -1.342405 9.105856 20 1 0 1.817713 -2.292028 8.689736 21 1 0 2.024848 -1.880760 11.117780 22 1 0 1.276656 0.289520 12.084214 23 1 0 0.314759 2.030909 10.588929 24 1 0 0.101501 1.621572 8.175356 25 1 0 1.136647 -1.687233 6.538191 26 1 0 0.292851 1.217086 6.046612 27 1 0 0.387121 -1.222193 4.156647 28 1 0 1.255707 1.687011 3.743655 29 1 0 2.137624 2.292002 1.665487 30 1 0 2.567175 1.882570 -0.733569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.441867 1.407692 0.000000 4 C 2.789192 2.411573 1.409242 0.000000 5 C 2.412186 2.780543 2.436521 1.391125 0.000000 6 C 1.395395 2.416296 2.824998 2.421779 1.398513 7 H 2.158691 3.402824 3.911551 3.405860 2.160478 8 H 3.398821 3.867512 3.416519 2.146725 1.086991 9 H 3.875191 3.402271 2.165683 1.086159 2.142235 10 C 3.764649 2.472567 1.464801 2.531185 3.798552 11 C 4.956784 3.753871 2.526041 3.068490 4.455572 12 C 6.230615 4.932404 3.862888 4.523155 5.907904 13 C 7.270164 6.020211 4.903841 5.386913 6.751430 14 C 8.579514 7.282044 6.260924 6.833000 8.198479 15 C 9.079327 7.717114 6.831515 7.583334 8.962588 16 C 10.407925 9.038675 8.197067 8.962738 10.338939 17 C 11.231121 9.896824 8.990421 9.643463 11.005569 18 C 10.848153 9.577215 8.580388 9.081924 10.410593 19 C 9.577594 8.338035 7.283206 7.719941 9.041551 20 H 9.459901 8.306983 7.193922 7.465226 8.727056 21 H 11.641478 10.410756 9.394156 9.814073 11.108356 22 H 12.271226 10.929934 10.053961 10.726372 12.087429 23 H 10.906251 9.518395 8.767171 9.621121 10.992938 24 H 8.557900 7.176669 6.373467 7.228600 8.598061 25 H 7.296763 6.161829 4.954735 5.186476 6.490572 26 H 6.436296 5.072523 4.212171 5.094776 6.449980 27 H 5.171957 4.163767 2.787370 2.797081 4.146708 28 H 4.006559 2.614964 2.162499 3.458691 4.597737 29 H 2.150917 1.087743 2.155965 3.398141 3.868283 30 H 1.086887 2.150597 3.421276 3.876056 3.400606 6 7 8 9 10 6 C 0.000000 7 H 1.086557 0.000000 8 H 2.157735 2.488837 0.000000 9 H 3.399417 4.293486 2.457129 0.000000 10 C 4.288907 5.375402 4.674989 2.771695 0.000000 11 C 5.246514 6.316898 5.125124 2.797500 1.350856 12 C 6.648875 7.727678 6.571771 4.203698 2.474916 13 C 7.591668 8.648322 7.306290 4.912539 3.618477 14 C 8.990738 10.054372 8.769294 6.376424 4.903770 15 C 9.642102 10.725044 9.621715 7.230063 5.385397 16 C 11.004249 12.086132 10.993763 8.599749 6.750058 17 C 11.743158 12.810137 11.588950 9.200450 7.591335 18 C 11.232563 12.272841 10.909835 8.562094 7.270920 19 C 9.898552 10.931831 9.522109 7.181072 6.021229 20 H 9.653613 10.647411 9.116382 6.859260 6.070423 21 H 11.966335 12.983219 11.549801 9.252443 8.143094 22 H 12.810041 13.877354 12.674208 10.286822 8.647908 23 H 11.586724 12.671944 11.695256 9.318583 7.304286 24 H 9.197490 10.283853 9.317642 6.966403 4.909504 25 H 7.444480 8.457653 6.921664 4.585135 3.884614 26 H 7.033600 8.119445 7.207804 4.930498 2.753896 27 H 5.171571 6.187266 4.615493 2.177337 2.111560 28 H 4.824617 5.889604 5.559317 3.833646 1.090786 29 H 3.399861 4.298840 4.955253 4.304264 2.660928 30 H 2.157046 2.490648 4.301753 4.962064 4.622818 11 12 13 14 15 11 C 0.000000 12 C 1.456280 0.000000 13 C 2.474854 1.350863 0.000000 14 C 3.862840 2.526054 1.464834 0.000000 15 C 4.522853 3.068319 2.531288 1.409264 0.000000 16 C 5.907610 4.455439 3.798554 2.436439 1.391099 17 C 6.648771 5.246535 4.288883 2.824953 2.421837 18 C 6.230738 4.956972 3.764647 2.441921 2.789346 19 C 4.932556 3.754033 2.472523 1.407694 2.411608 20 H 4.942316 4.008219 2.660784 2.155938 3.398155 21 H 7.079946 5.886078 4.622784 3.421330 3.876204 22 H 7.727552 6.316901 5.375375 3.911504 3.405857 23 H 6.571455 5.125003 4.675075 3.416483 2.146723 24 H 4.203030 2.796981 2.771741 2.165636 1.086139 25 H 2.678076 2.093622 1.090780 2.162469 3.458957 26 H 2.170195 1.090201 2.111521 2.787262 2.796224 27 H 1.090200 2.170068 2.753594 4.211956 5.095210 28 H 2.093549 2.678040 3.884451 4.954438 5.183857 29 H 4.008030 4.942062 6.068577 7.191819 7.461343 30 H 5.885849 7.079749 8.141803 9.392662 9.810765 16 17 18 19 20 16 C 0.000000 17 C 1.398547 0.000000 18 C 2.412239 1.395394 0.000000 19 C 2.780438 2.416185 1.393336 0.000000 20 H 3.868177 3.399750 2.150849 1.087741 0.000000 21 H 3.400675 2.157080 1.086881 2.150606 2.471324 22 H 2.160445 1.086554 2.158729 3.402759 4.298792 23 H 1.087000 2.157713 3.398836 3.867418 4.955158 24 H 2.142320 3.399529 3.875333 3.402256 4.304211 25 H 4.597799 4.824443 4.006196 2.614528 2.336401 26 H 4.146115 5.171499 5.172327 4.164139 4.650289 27 H 6.450265 7.033427 6.435679 5.071747 4.872374 28 H 6.488219 7.443802 7.297747 6.163185 6.372779 29 H 8.723036 9.650730 9.458427 8.305968 8.393792 30 H 11.104867 11.964066 11.640732 10.410468 10.333811 21 22 23 24 25 21 H 0.000000 22 H 2.490764 0.000000 23 H 4.301772 2.488687 0.000000 24 H 4.962202 4.293544 2.457309 0.000000 25 H 4.668938 5.889442 5.559546 3.834061 0.000000 26 H 6.189766 6.187156 4.614698 2.175265 3.064100 27 H 7.181450 8.119290 7.208478 4.931389 2.539646 28 H 8.227896 8.456852 6.918195 4.580005 4.382822 29 H 10.332981 10.644298 9.111467 6.853734 6.370205 30 H 12.446334 12.980709 11.545317 9.247520 8.226081 26 27 28 29 30 26 H 0.000000 27 H 3.087222 0.000000 28 H 2.539986 3.064062 0.000000 29 H 4.873694 4.649700 2.337216 0.000000 30 H 7.182359 6.189217 4.669447 2.471360 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3424017 0.1461747 0.1410886 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6592194857 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000060 -0.000058 0.000012 Rot= 1.000000 0.000002 -0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110240426 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000585 -0.000000341 0.000000404 2 6 0.000000612 -0.000000023 0.000001351 3 6 -0.000000744 0.000000374 -0.000000803 4 6 0.000001042 -0.000000098 0.000000835 5 6 -0.000003077 0.000000615 -0.000000215 6 6 -0.000001188 -0.000002296 -0.000000189 7 1 -0.000000692 0.000000491 0.000000311 8 1 -0.000002477 0.000000236 0.000000217 9 1 -0.000001994 0.000000543 -0.000000335 10 6 -0.007381541 0.002827224 -0.001038625 11 6 0.007356912 -0.005757241 0.001758791 12 6 0.007452456 0.005802032 -0.001076009 13 6 -0.007429061 -0.002872047 0.000358933 14 6 -0.000000126 0.000000242 -0.000001169 15 6 0.000000543 0.000000645 0.000000442 16 6 0.000002744 -0.000001195 0.000002267 17 6 -0.000001520 0.000003957 -0.000000191 18 6 0.000000142 -0.000002435 -0.000001016 19 6 -0.000000031 -0.000000726 -0.000002283 20 1 -0.000001271 -0.000000749 0.000000115 21 1 -0.000000992 -0.000000418 -0.000000109 22 1 0.000001432 -0.000001081 0.000000245 23 1 0.000002517 0.000000889 0.000000104 24 1 0.000002077 0.000000284 -0.000000547 25 1 -0.000001498 -0.000000256 -0.000001197 26 1 0.000001705 0.000001363 0.000001139 27 1 0.000000041 0.000000567 -0.000001924 28 1 0.000001010 0.000000663 0.000000542 29 1 0.000001989 -0.000000624 -0.000000894 30 1 0.000000408 -0.000000597 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452456 RMS 0.001849479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008371452 RMS 0.000982353 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.28D-08 DEPred=-6.40D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.19D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00145 0.00210 0.01391 0.01729 0.01824 Eigenvalues --- 0.01975 0.02051 0.02069 0.02088 0.02104 Eigenvalues --- 0.02144 0.02161 0.02169 0.02220 0.02313 Eigenvalues --- 0.02344 0.02389 0.02456 0.02547 0.02578 Eigenvalues --- 0.02618 0.02692 0.02729 0.02766 0.02824 Eigenvalues --- 0.02982 0.11887 0.12055 0.12319 0.12946 Eigenvalues --- 0.13523 0.14206 0.14516 0.14806 0.15271 Eigenvalues --- 0.15578 0.15809 0.15879 0.15973 0.16001 Eigenvalues --- 0.16497 0.18200 0.19645 0.20486 0.21180 Eigenvalues --- 0.21955 0.22083 0.22229 0.22858 0.23084 Eigenvalues --- 0.23791 0.24943 0.32662 0.33504 0.34046 Eigenvalues --- 0.34790 0.34931 0.34990 0.35079 0.35108 Eigenvalues --- 0.35153 0.35181 0.35196 0.35212 0.35222 Eigenvalues --- 0.35280 0.35311 0.35432 0.35838 0.37769 Eigenvalues --- 0.38575 0.41760 0.42255 0.42600 0.42648 Eigenvalues --- 0.44565 0.45612 0.46338 0.47537 0.48154 Eigenvalues --- 0.48783 0.57231 0.574961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.48440501D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92948 0.06414 0.00638 Iteration 1 RMS(Cart)= 0.00009048 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 0.00000 0.00000 0.00000 0.00000 2.63307 R2 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66015 0.00000 0.00000 0.00000 0.00000 2.66015 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66308 0.00000 0.00000 0.00000 0.00000 2.66308 R7 2.76807 0.00000 0.00000 0.00000 0.00000 2.76807 R8 2.62885 0.00000 0.00000 0.00000 0.00000 2.62884 R9 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R10 2.64281 0.00000 0.00000 0.00000 0.00000 2.64281 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55275 0.00000 0.00000 0.00000 0.00000 2.55275 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.75197 0.00000 0.00000 -0.00001 -0.00001 2.75196 R16 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R17 2.55276 0.00000 0.00000 0.00000 0.00000 2.55276 R18 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R19 2.76813 0.00000 0.00000 -0.00001 -0.00001 2.76813 R20 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R21 2.66312 0.00000 0.00000 0.00000 0.00000 2.66312 R22 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R23 2.62880 0.00000 0.00000 0.00000 0.00000 2.62880 R24 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R25 2.64287 0.00000 0.00000 -0.00001 -0.00001 2.64287 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63691 0.00000 0.00000 0.00001 0.00001 2.63692 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A2 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11758 0.00000 0.00000 0.00000 0.00000 2.11758 A5 2.08914 0.00000 0.00000 0.00000 0.00000 2.08913 A6 2.07646 0.00000 0.00000 0.00001 0.00001 2.07647 A7 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 A8 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A9 2.15450 0.00000 0.00000 0.00000 0.00000 2.15450 A10 2.11067 0.00000 0.00000 0.00000 0.00000 2.11068 A11 2.09206 0.00000 0.00000 0.00000 0.00000 2.09207 A12 2.08040 0.00000 0.00000 -0.00001 -0.00001 2.08039 A13 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A14 2.08659 0.00000 0.00000 0.00000 0.00000 2.08659 A15 2.09373 0.00000 0.00000 0.00000 0.00000 2.09374 A16 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A17 2.10051 0.00000 0.00000 -0.00001 -0.00001 2.10051 A18 2.09883 0.00000 0.00000 0.00001 0.00001 2.09884 A19 2.22570 0.00000 0.00000 0.00000 0.00000 2.22570 A20 2.00383 0.00000 0.00000 0.00000 0.00000 2.00383 A21 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A22 2.15795 0.00019 0.00000 0.00000 0.00001 2.15795 A23 2.08370 0.00064 -0.00001 -0.00001 -0.00002 2.08368 A24 2.02737 -0.00019 0.00000 0.00001 0.00001 2.02738 A25 2.15784 0.00019 0.00000 0.00000 0.00000 2.15784 A26 2.02756 -0.00019 0.00000 0.00000 0.00001 2.02757 A27 2.08362 0.00064 -0.00001 0.00000 -0.00001 2.08362 A28 2.22566 0.00000 0.00000 0.00000 0.00000 2.22567 A29 2.05377 0.00000 0.00000 -0.00001 -0.00001 2.05376 A30 2.00375 0.00000 0.00000 0.00001 0.00001 2.00376 A31 2.15458 0.00000 0.00000 0.00000 0.00000 2.15458 A32 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A33 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 A34 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A35 2.09198 0.00000 0.00000 -0.00001 -0.00001 2.09198 A36 2.08060 0.00000 0.00000 0.00001 0.00000 2.08060 A37 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A38 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A39 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A40 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A41 2.09873 0.00000 -0.00001 0.00001 0.00001 2.09874 A42 2.10058 0.00000 0.00001 -0.00001 -0.00001 2.10057 A43 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A44 2.09742 0.00000 0.00000 -0.00001 -0.00001 2.09741 A45 2.08983 0.00000 0.00000 0.00001 0.00000 2.08983 A46 2.11769 0.00000 0.00000 -0.00001 0.00000 2.11768 A47 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A48 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 D1 0.00372 0.00000 0.00000 0.00000 0.00000 0.00371 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13951 D4 -0.00188 0.00000 0.00000 -0.00001 -0.00001 -0.00188 D5 0.00159 0.00000 0.00000 0.00000 0.00000 0.00158 D6 3.13927 0.00000 0.00000 0.00000 0.00000 3.13926 D7 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13837 D8 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D9 -0.00762 0.00000 0.00001 0.00001 0.00002 -0.00760 D10 3.13226 0.00000 0.00001 0.00002 0.00002 3.13228 D11 3.13791 0.00000 0.00000 0.00001 0.00001 3.13792 D12 -0.00539 0.00000 0.00000 0.00001 0.00001 -0.00538 D13 0.00643 0.00000 -0.00001 -0.00002 -0.00003 0.00640 D14 -3.12422 0.00000 -0.00002 0.00000 -0.00001 -3.12424 D15 -3.13336 0.00000 -0.00001 -0.00002 -0.00003 -3.13339 D16 0.01917 0.00000 -0.00001 0.00000 -0.00001 0.01916 D17 -3.03010 0.00000 -0.00007 -0.00005 -0.00012 -3.03023 D18 0.11402 0.00000 -0.00006 -0.00003 -0.00009 0.11392 D19 0.10967 0.00000 -0.00008 -0.00004 -0.00012 0.10955 D20 -3.02939 0.00000 -0.00006 -0.00003 -0.00009 -3.02949 D21 -0.00136 0.00000 0.00001 0.00002 0.00003 -0.00133 D22 -3.13899 0.00000 0.00000 0.00001 0.00001 -3.13898 D23 3.12936 0.00000 0.00001 -0.00001 0.00001 3.12937 D24 -0.00826 0.00000 0.00001 -0.00002 -0.00001 -0.00827 D25 -0.00275 0.00000 0.00000 -0.00001 -0.00001 -0.00276 D26 -3.14043 0.00000 0.00000 0.00000 -0.00001 -3.14044 D27 3.13486 0.00000 0.00000 0.00000 0.00001 3.13487 D28 -0.00282 0.00000 0.00000 0.00001 0.00001 -0.00281 D29 3.03526 0.00209 -0.00001 0.00000 -0.00001 3.03525 D30 0.08086 -0.00209 0.00000 0.00001 0.00001 0.08088 D31 -0.10893 0.00209 -0.00002 -0.00002 -0.00004 -0.10897 D32 -3.06332 -0.00209 -0.00001 -0.00001 -0.00001 -3.06333 D33 -2.38761 -0.00837 0.00000 0.00000 0.00000 -2.38761 D34 0.57241 -0.00424 -0.00002 0.00000 -0.00002 0.57239 D35 0.57232 -0.00424 -0.00001 -0.00002 -0.00003 0.57229 D36 -2.75085 -0.00010 -0.00003 -0.00002 -0.00005 -2.75090 D37 3.03463 0.00209 -0.00001 0.00000 -0.00001 3.03463 D38 -0.10958 0.00209 -0.00002 0.00000 -0.00002 -0.10959 D39 0.08012 -0.00209 0.00001 0.00000 0.00001 0.08013 D40 -3.06409 -0.00209 0.00001 0.00000 0.00000 -3.06409 D41 0.10341 0.00000 -0.00004 0.00003 -0.00001 0.10340 D42 -3.03527 0.00000 -0.00004 0.00002 -0.00001 -3.03528 D43 -3.03563 0.00000 -0.00003 0.00003 0.00000 -3.03563 D44 0.10888 0.00000 -0.00003 0.00002 0.00000 0.10887 D45 -3.13244 0.00000 0.00000 -0.00001 -0.00001 -3.13245 D46 0.01926 0.00000 -0.00001 -0.00001 -0.00002 0.01924 D47 0.00627 0.00000 0.00000 0.00000 -0.00001 0.00626 D48 -3.12522 0.00000 -0.00001 -0.00001 -0.00001 -3.12523 D49 3.13143 0.00000 0.00000 0.00001 0.00002 3.13145 D50 -0.00581 0.00000 0.00000 0.00001 0.00001 -0.00580 D51 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D52 3.13854 0.00000 0.00000 0.00001 0.00001 3.13854 D53 -0.00127 0.00000 0.00000 -0.00001 -0.00001 -0.00128 D54 -3.13900 0.00000 0.00000 -0.00001 -0.00001 -3.13901 D55 3.13028 0.00000 0.00000 -0.00001 0.00000 3.13028 D56 -0.00745 0.00000 0.00001 -0.00001 0.00000 -0.00745 D57 -0.00281 0.00000 0.00000 0.00001 0.00001 -0.00280 D58 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14050 D59 3.13490 0.00000 0.00000 0.00001 0.00001 3.13492 D60 -0.00279 0.00000 0.00000 0.00001 0.00001 -0.00279 D61 0.00170 0.00000 0.00000 0.00000 0.00000 0.00169 D62 -3.13841 0.00000 0.00000 0.00000 -0.00001 -3.13842 D63 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D64 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D65 0.00352 0.00000 0.00000 -0.00001 -0.00001 0.00352 D66 3.14073 0.00000 0.00000 -0.00001 0.00000 3.14073 D67 -3.13955 0.00000 0.00000 -0.00001 -0.00001 -3.13956 D68 -0.00234 0.00000 0.00001 -0.00001 0.00000 -0.00234 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.993671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4648 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3509 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4563 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0902 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3509 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0902 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4648 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4093 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4077 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0954 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.735 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1695 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3283 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6987 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7626 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7938 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4435 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9326 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8665 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.198 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4847 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5528 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9622 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3949 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3506 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2541 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5232 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.811 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6656 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6412 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.3871 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.1599 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6353 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1709 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.3828 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.5212 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6723 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8064 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4482 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7879 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7637 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9261 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8618 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2096 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.489 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5541 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9566 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3969 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2483 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3544 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0883 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1731 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7386 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3346 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.97 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6949 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2129 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9853 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.88 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1075 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0909 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8667 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8158 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0401 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4368 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4651 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7891 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.309 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3684 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.0048 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5285 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.0983 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -173.6122 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.5327 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 6.2837 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.5714 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0779 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8508 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.2994 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4735 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1575 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9335 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6145 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1615 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 173.9074 -DE/DX = 0.0021 ! ! D30 D(3,10,11,27) 4.6332 -DE/DX = -0.0021 ! ! D31 D(28,10,11,12) -6.241 -DE/DX = 0.0021 ! ! D32 D(28,10,11,27) -175.5153 -DE/DX = -0.0021 ! ! D33 D(10,11,12,13) -136.8001 -DE/DX = -0.0084 ! ! D34 D(10,11,12,26) 32.7967 -DE/DX = -0.0042 ! ! D35 D(27,11,12,13) 32.7913 -DE/DX = -0.0042 ! ! D36 D(27,11,12,26) -157.6119 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 173.8717 -DE/DX = 0.0021 ! ! D38 D(11,12,13,25) -6.2783 -DE/DX = 0.0021 ! ! D39 D(26,12,13,14) 4.5905 -DE/DX = -0.0021 ! ! D40 D(26,12,13,25) -175.5595 -DE/DX = -0.0021 ! ! D41 D(12,13,14,15) 5.925 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.908 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.9286 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.2383 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4756 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.1033 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.359 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.062 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.418 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3326 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4246 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8248 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0727 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8515 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.3521 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4267 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1611 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.938 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6168 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1601 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0973 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8175 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8739 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0409 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.202 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9508 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8829 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01862378 RMS(Int)= 0.00368566 Iteration 2 RMS(Cart)= 0.00016730 RMS(Int)= 0.00368509 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00368509 Iteration 1 RMS(Cart)= 0.00944808 RMS(Int)= 0.00186172 Iteration 2 RMS(Cart)= 0.00478481 RMS(Int)= 0.00208090 Iteration 3 RMS(Cart)= 0.00241878 RMS(Int)= 0.00232936 Iteration 4 RMS(Cart)= 0.00122156 RMS(Int)= 0.00247936 Iteration 5 RMS(Cart)= 0.00061663 RMS(Int)= 0.00256010 Iteration 6 RMS(Cart)= 0.00031119 RMS(Int)= 0.00260199 Iteration 7 RMS(Cart)= 0.00015703 RMS(Int)= 0.00262340 Iteration 8 RMS(Cart)= 0.00007923 RMS(Int)= 0.00263427 Iteration 9 RMS(Cart)= 0.00003998 RMS(Int)= 0.00263977 Iteration 10 RMS(Cart)= 0.00002017 RMS(Int)= 0.00264255 Iteration 11 RMS(Cart)= 0.00001018 RMS(Int)= 0.00264396 Iteration 12 RMS(Cart)= 0.00000513 RMS(Int)= 0.00264466 Iteration 13 RMS(Cart)= 0.00000259 RMS(Int)= 0.00264502 Iteration 14 RMS(Cart)= 0.00000131 RMS(Int)= 0.00264520 Iteration 15 RMS(Cart)= 0.00000066 RMS(Int)= 0.00264529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135086 1.098406 -0.104571 2 6 0 1.872394 1.330048 1.244069 3 6 0 1.228642 0.364358 2.040773 4 6 0 0.848147 -0.845619 1.426630 5 6 0 1.108922 -1.076878 0.079866 6 6 0 1.755237 -0.107884 -0.694264 7 1 0 1.956101 -0.292014 -1.746107 8 1 0 0.803377 -2.017304 -0.371586 9 1 0 0.334756 -1.607974 2.005468 10 6 0 0.990605 0.661474 3.455246 11 6 0 0.501985 -0.171306 4.400043 12 6 0 0.435913 0.167084 5.814916 13 6 0 0.840632 -0.663188 6.800707 14 6 0 0.946801 -0.364943 8.230930 15 6 0 0.511822 0.845761 8.806293 16 6 0 0.647990 1.078271 10.171060 17 6 0 1.220365 0.109982 11.002229 18 6 0 1.652468 -1.096981 10.451150 19 6 0 1.514630 -1.329826 9.084327 20 1 0 1.854384 -2.272635 8.661391 21 1 0 2.096387 -1.859473 11.085909 22 1 0 1.323897 0.295288 12.067857 23 1 0 0.302586 2.019195 10.591709 24 1 0 0.054665 1.607826 8.181770 25 1 0 1.123975 -1.679227 6.522844 26 1 0 0.231606 1.211362 6.052169 27 1 0 0.326490 -1.216756 4.145525 28 1 0 1.241861 1.678906 3.757806 29 1 0 2.171530 2.272589 1.697208 30 1 0 2.635422 1.861458 -0.695169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.441919 1.407732 0.000000 4 C 2.789269 2.411625 1.409253 0.000000 5 C 2.412237 2.780567 2.436525 1.391136 0.000000 6 C 1.395406 2.416301 2.825021 2.421830 1.398553 7 H 2.158690 3.402829 3.911583 3.405922 2.160532 8 H 3.398881 3.867545 3.416525 2.146726 1.086999 9 H 3.875299 3.402357 2.165727 1.086190 2.142274 10 C 3.764710 2.472619 1.464811 2.531187 3.798560 11 C 4.956887 3.753966 2.526088 3.068503 4.455599 12 C 6.228552 4.930375 3.861539 4.522450 5.906876 13 C 7.243043 5.992808 4.885015 5.377177 6.738904 14 C 8.545992 7.248858 6.239339 6.821970 8.183702 15 C 9.061032 7.698891 6.820399 7.578476 8.955647 16 C 10.382700 9.014085 8.182200 8.955807 10.329053 17 C 11.188150 9.855729 8.965070 9.630359 10.987224 18 C 10.792399 9.524136 8.546904 9.063777 10.385537 19 C 9.524554 8.286892 7.250083 7.701881 9.017145 20 H 9.395999 8.245988 7.153871 7.442489 8.696443 21 H 11.574860 10.348190 9.354833 9.792225 11.077930 22 H 12.225835 10.886964 10.027774 10.712783 12.068181 23 H 10.891112 9.503557 8.758686 9.617872 10.987934 24 H 8.558686 7.177256 6.374659 7.230555 8.599997 25 H 7.256736 6.122200 4.927084 5.171303 6.471091 26 H 6.445265 5.081742 4.219335 5.099696 6.455550 27 H 5.166653 4.158663 2.782765 2.793252 4.142626 28 H 4.006593 2.614986 2.162502 3.458702 4.597746 29 H 2.150916 1.087751 2.156020 3.398202 3.868315 30 H 1.086918 2.150639 3.421361 3.876164 3.400691 6 7 8 9 10 6 C 0.000000 7 H 1.086565 0.000000 8 H 2.157787 2.488917 0.000000 9 H 3.399499 4.293579 2.457141 0.000000 10 C 4.288940 5.375443 4.674992 2.771712 0.000000 11 C 5.246583 6.316976 5.125133 2.797494 1.350894 12 C 6.647228 7.725982 6.571102 4.203921 2.473893 13 C 7.570961 8.627286 7.299096 4.913537 3.601296 14 C 8.965419 10.028223 8.760944 6.377782 4.884937 15 C 9.628920 10.711378 9.618504 7.232108 5.375584 16 C 10.985820 12.066802 10.988818 8.601798 6.737453 17 C 11.710744 12.775875 11.578554 9.202032 7.570594 18 C 11.189688 12.227560 10.894933 8.563120 7.243818 19 C 9.857580 10.888997 9.507513 7.181902 5.993867 20 H 9.603346 10.594773 9.097499 6.859472 6.038134 21 H 11.914568 12.928157 11.531305 9.253162 8.112025 22 H 12.775772 13.840889 12.663285 10.288464 8.626833 23 H 11.576176 12.660865 11.693501 9.320994 7.296978 24 H 9.198891 10.285310 9.319981 6.968969 4.910356 25 H 7.413114 8.425695 6.910155 4.586352 3.860936 26 H 7.041038 8.126938 7.212200 4.933060 2.760881 27 H 5.166670 6.182403 4.612222 2.175538 2.108384 28 H 4.824635 5.889629 5.559327 3.833681 1.090798 29 H 3.399866 4.298839 4.955294 4.304362 2.661010 30 H 2.157089 2.490661 4.301847 4.962203 4.622912 11 12 13 14 15 11 C 0.000000 12 C 1.456275 0.000000 13 C 2.473826 1.350901 0.000000 14 C 3.861482 2.526100 1.464841 0.000000 15 C 4.522119 3.068339 2.531288 1.409274 0.000000 16 C 5.906556 4.455472 3.798562 2.436444 1.391112 17 C 6.647109 5.246604 4.288914 2.824977 2.421888 18 C 6.228673 4.957069 3.764703 2.441971 2.789422 19 C 4.930531 3.754121 2.472570 1.407734 2.411660 20 H 4.940005 4.008330 2.660857 2.155990 3.398215 21 H 7.077629 5.886211 4.622876 3.421415 3.876311 22 H 7.725841 6.316980 5.375416 3.911537 3.405920 23 H 6.570752 5.125022 4.675080 3.416490 2.146727 24 H 4.203197 2.796978 2.771748 2.165673 1.086169 25 H 2.677121 2.093670 1.090791 2.162473 3.458964 26 H 2.171266 1.090205 2.108354 2.782668 2.792380 27 H 1.090203 2.171141 2.760574 4.219111 5.100106 28 H 2.093602 2.677098 3.860781 4.926785 5.168588 29 H 4.008157 4.939740 6.036205 7.151647 7.438384 30 H 5.885989 7.077424 8.110687 9.353263 9.788722 16 17 18 19 20 16 C 0.000000 17 C 1.398584 0.000000 18 C 2.412291 1.395408 0.000000 19 C 2.780464 2.416193 1.393348 0.000000 20 H 3.868211 3.399760 2.150853 1.087749 0.000000 21 H 3.400756 2.157121 1.086912 2.150651 2.471348 22 H 2.160498 1.086563 2.158730 3.402767 4.298797 23 H 1.087009 2.157762 3.398896 3.867452 4.955200 24 H 2.142367 3.399615 3.875440 3.402338 4.304300 25 H 4.597808 4.824464 4.006233 2.614553 2.336453 26 H 4.142023 5.166603 5.167042 4.159059 4.645394 27 H 6.455818 7.040855 6.444646 5.080967 4.882866 28 H 6.468638 7.412399 7.257754 6.123618 6.327322 29 H 8.692166 9.600261 9.394409 8.244904 8.322229 30 H 11.074213 11.912144 11.574064 10.347899 10.258945 21 22 23 24 25 21 H 0.000000 22 H 2.490774 0.000000 23 H 4.301862 2.488764 0.000000 24 H 4.962339 4.293644 2.457335 0.000000 25 H 4.669009 5.889469 5.559556 3.834081 0.000000 26 H 6.184333 6.182297 4.611405 2.173406 3.061594 27 H 7.191283 8.126773 7.212852 4.933906 2.549805 28 H 8.182386 8.424849 6.906538 4.581042 4.351596 29 H 10.258036 10.591439 9.092267 6.853654 6.324633 30 H 12.366474 12.925472 11.526518 9.247955 8.180503 26 27 28 29 30 26 H 0.000000 27 H 3.088697 0.000000 28 H 2.550159 3.061550 0.000000 29 H 4.884178 4.644778 2.337266 0.000000 30 H 7.192184 6.183760 4.669510 2.471374 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3014559 0.1467860 0.1420076 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1364210483 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003254 -0.002668 -0.000147 Rot= 1.000000 0.000138 0.000000 0.000006 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109115743 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005604 -0.000022676 -0.000012698 2 6 -0.000021543 -0.000029933 0.000065089 3 6 -0.000046203 -0.000015680 -0.000159782 4 6 0.000024109 0.000024026 0.000011351 5 6 0.000027439 0.000013491 -0.000021241 6 6 -0.000020468 -0.000013485 0.000021936 7 1 -0.000006725 -0.000000544 0.000005019 8 1 -0.000000086 0.000006547 0.000000113 9 1 -0.000017247 0.000023162 -0.000019630 10 6 -0.007893430 0.003305726 -0.000945566 11 6 0.008895875 -0.006749828 0.000865419 12 6 0.008908070 0.006795788 -0.000044494 13 6 -0.007937197 -0.003350082 0.000221941 14 6 -0.000072775 0.000033303 0.000149902 15 6 0.000027280 -0.000036273 -0.000009970 16 6 0.000018037 -0.000009760 0.000025545 17 6 -0.000003923 0.000002788 -0.000020706 18 6 0.000007282 0.000028510 0.000014509 19 6 -0.000005879 0.000025316 -0.000067789 20 1 -0.000014497 0.000003424 -0.000000498 21 1 -0.000008971 0.000013973 -0.000014398 22 1 -0.000003752 -0.000000491 -0.000005574 23 1 0.000005333 -0.000005339 0.000000648 24 1 -0.000018981 -0.000019927 0.000025339 25 1 -0.000108087 -0.000068769 0.000058728 26 1 -0.000802021 -0.000022143 -0.000214589 27 1 -0.000815196 0.000020883 0.000131718 28 1 -0.000100247 0.000067077 -0.000068288 29 1 -0.000011236 -0.000004245 -0.000004088 30 1 -0.000010563 -0.000014840 0.000012053 ------------------------------------------------------------------- Cartesian Forces: Max 0.008908070 RMS 0.002110492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009342916 RMS 0.001102182 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.00210 0.01394 0.01729 0.01824 Eigenvalues --- 0.01975 0.02051 0.02069 0.02088 0.02110 Eigenvalues --- 0.02145 0.02161 0.02169 0.02220 0.02313 Eigenvalues --- 0.02344 0.02389 0.02457 0.02547 0.02578 Eigenvalues --- 0.02618 0.02692 0.02731 0.02767 0.02824 Eigenvalues --- 0.02987 0.11866 0.12046 0.12311 0.12943 Eigenvalues --- 0.13521 0.14197 0.14511 0.14799 0.15271 Eigenvalues --- 0.15577 0.15808 0.15879 0.15973 0.16001 Eigenvalues --- 0.16493 0.18188 0.19643 0.20485 0.21180 Eigenvalues --- 0.21955 0.22083 0.22228 0.22857 0.23084 Eigenvalues --- 0.23791 0.24943 0.32660 0.33504 0.34046 Eigenvalues --- 0.34790 0.34931 0.34990 0.35079 0.35108 Eigenvalues --- 0.35153 0.35181 0.35196 0.35212 0.35222 Eigenvalues --- 0.35280 0.35311 0.35432 0.35838 0.37768 Eigenvalues --- 0.38575 0.41760 0.42255 0.42600 0.42648 Eigenvalues --- 0.44565 0.45612 0.46338 0.47537 0.48155 Eigenvalues --- 0.48783 0.57231 0.574951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.51785906D-05 EMin= 1.45081014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01839931 RMS(Int)= 0.00008448 Iteration 2 RMS(Cart)= 0.00017141 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001768 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000154 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00001 0.00000 0.00010 0.00010 2.63319 R2 2.63694 -0.00002 0.00000 -0.00002 -0.00002 2.63691 R3 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.66023 -0.00008 0.00000 -0.00042 -0.00042 2.65981 R5 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R6 2.66310 -0.00003 0.00000 -0.00019 -0.00019 2.66291 R7 2.76809 0.00009 0.00000 0.00088 0.00088 2.76897 R8 2.62887 -0.00001 0.00000 0.00000 0.00000 2.62887 R9 2.05260 -0.00002 0.00000 -0.00008 -0.00008 2.05252 R10 2.64288 -0.00006 0.00000 -0.00016 -0.00016 2.64272 R11 2.05413 -0.00001 0.00000 0.00001 0.00001 2.05414 R12 2.05331 -0.00001 0.00000 -0.00004 -0.00004 2.05327 R13 2.55282 -0.00008 0.00000 -0.00124 -0.00124 2.55158 R14 2.06131 0.00002 0.00000 0.00008 0.00008 2.06139 R15 2.75196 0.00090 0.00000 0.00439 0.00439 2.75635 R16 2.06019 0.00008 0.00000 0.00020 0.00020 2.06038 R17 2.55283 -0.00008 0.00000 -0.00123 -0.00123 2.55160 R18 2.06019 0.00008 0.00000 0.00023 0.00023 2.06042 R19 2.76815 0.00010 0.00000 0.00073 0.00073 2.76888 R20 2.06130 0.00002 0.00000 0.00004 0.00004 2.06134 R21 2.66314 -0.00003 0.00000 -0.00027 -0.00027 2.66287 R22 2.66023 -0.00008 0.00000 -0.00035 -0.00035 2.65988 R23 2.62882 0.00000 0.00000 0.00011 0.00011 2.62893 R24 2.05256 -0.00002 0.00000 -0.00005 -0.00005 2.05251 R25 2.64294 -0.00005 0.00000 -0.00027 -0.00027 2.64268 R26 2.05415 -0.00001 0.00000 0.00002 0.00002 2.05416 R27 2.63694 -0.00003 0.00000 0.00009 0.00009 2.63702 R28 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05330 R29 2.63305 0.00000 0.00000 0.00005 0.00005 2.63310 R30 2.05397 -0.00002 0.00000 -0.00008 -0.00008 2.05389 R31 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 A1 2.09604 0.00001 0.00000 0.00005 0.00005 2.09609 A2 2.08978 -0.00001 0.00000 -0.00006 -0.00006 2.08972 A3 2.09736 0.00000 0.00000 0.00001 0.00001 2.09737 A4 2.11759 -0.00001 0.00000 -0.00013 -0.00013 2.11745 A5 2.08911 0.00001 0.00000 -0.00009 -0.00009 2.08902 A6 2.07648 0.00000 0.00000 0.00022 0.00022 2.07670 A7 2.05536 0.00000 0.00000 0.00015 0.00015 2.05550 A8 2.07335 -0.00002 0.00000 -0.00028 -0.00028 2.07308 A9 2.15447 0.00002 0.00000 0.00013 0.00013 2.15460 A10 2.11065 0.00001 0.00000 0.00005 0.00005 2.11070 A11 2.09208 0.00000 0.00000 0.00015 0.00015 2.09223 A12 2.08040 -0.00001 0.00000 -0.00021 -0.00021 2.08020 A13 2.10287 -0.00001 0.00000 -0.00011 -0.00011 2.10276 A14 2.08656 0.00001 0.00000 0.00001 0.00001 2.08657 A15 2.09375 0.00000 0.00000 0.00010 0.00010 2.09385 A16 2.08385 -0.00001 0.00000 -0.00001 -0.00001 2.08384 A17 2.10048 0.00001 0.00000 -0.00017 -0.00017 2.10032 A18 2.09885 0.00000 0.00000 0.00017 0.00017 2.09902 A19 2.22571 -0.00008 0.00000 -0.00012 -0.00012 2.22558 A20 2.00381 -0.00001 0.00000 -0.00035 -0.00035 2.00346 A21 2.05367 0.00009 0.00000 0.00047 0.00047 2.05414 A22 2.15636 0.00053 0.00000 0.00169 0.00161 2.15797 A23 2.07843 0.00101 0.00000 0.00354 0.00346 2.08188 A24 2.02901 -0.00063 0.00000 -0.00086 -0.00095 2.02806 A25 2.15625 0.00049 0.00000 0.00139 0.00130 2.15755 A26 2.02920 -0.00062 0.00000 -0.00070 -0.00078 2.02841 A27 2.07836 0.00103 0.00000 0.00375 0.00367 2.08203 A28 2.22567 -0.00002 0.00000 -0.00024 -0.00024 2.22544 A29 2.05378 0.00006 0.00000 0.00031 0.00031 2.05408 A30 2.00373 -0.00004 0.00000 -0.00007 -0.00007 2.00366 A31 2.15456 0.00007 0.00000 0.00016 0.00016 2.15472 A32 2.07325 -0.00007 0.00000 -0.00038 -0.00038 2.07287 A33 2.05538 0.00000 0.00000 0.00022 0.00022 2.05560 A34 2.11054 0.00001 0.00000 0.00002 0.00002 2.11056 A35 2.09199 0.00001 0.00000 -0.00016 -0.00016 2.09183 A36 2.08062 -0.00002 0.00000 0.00014 0.00014 2.08076 A37 2.10294 -0.00001 0.00000 -0.00011 -0.00011 2.10283 A38 2.08659 0.00001 0.00000 -0.00001 -0.00001 2.08658 A39 2.09365 0.00000 0.00000 0.00012 0.00012 2.09377 A40 2.08388 -0.00001 0.00000 0.00000 0.00000 2.08388 A41 2.09875 0.00000 0.00000 0.00027 0.00027 2.09901 A42 2.10055 0.00001 0.00000 -0.00026 -0.00026 2.10028 A43 2.09592 0.00001 0.00000 0.00008 0.00008 2.09600 A44 2.09742 0.00000 0.00000 -0.00019 -0.00019 2.09723 A45 2.08985 -0.00001 0.00000 0.00011 0.00011 2.08995 A46 2.11770 0.00000 0.00000 -0.00021 -0.00021 2.11749 A47 2.07643 0.00000 0.00000 0.00012 0.00012 2.07655 A48 2.08905 0.00001 0.00000 0.00009 0.00009 2.08914 D1 0.00371 0.00000 0.00000 -0.00017 -0.00017 0.00354 D2 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D3 -3.13951 0.00000 0.00000 -0.00036 -0.00036 -3.13987 D4 -0.00188 0.00000 0.00000 -0.00022 -0.00022 -0.00210 D5 0.00158 0.00000 0.00000 0.00003 0.00003 0.00161 D6 3.13926 0.00000 0.00000 -0.00004 -0.00004 3.13922 D7 -3.13837 0.00000 0.00000 0.00021 0.00021 -3.13816 D8 -0.00069 0.00000 0.00000 0.00014 0.00014 -0.00055 D9 -0.00760 0.00000 0.00000 0.00041 0.00041 -0.00720 D10 3.13228 -0.00001 0.00000 0.00020 0.00020 3.13248 D11 3.13792 0.00000 0.00000 0.00027 0.00027 3.13819 D12 -0.00538 -0.00001 0.00000 0.00006 0.00006 -0.00532 D13 0.00640 0.00000 0.00000 -0.00051 -0.00051 0.00589 D14 -3.12424 0.00001 0.00000 0.00001 0.00001 -3.12422 D15 -3.13339 0.00001 0.00000 -0.00030 -0.00030 -3.13369 D16 0.01916 0.00002 0.00000 0.00023 0.00023 0.01938 D17 -3.03023 -0.00002 0.00000 -0.00326 -0.00326 -3.03348 D18 0.11392 0.00006 0.00000 -0.00174 -0.00174 0.11218 D19 0.10955 -0.00003 0.00000 -0.00347 -0.00347 0.10608 D20 -3.02949 0.00005 0.00000 -0.00195 -0.00195 -3.03144 D21 -0.00133 0.00000 0.00000 0.00038 0.00038 -0.00095 D22 -3.13898 0.00000 0.00000 0.00019 0.00019 -3.13879 D23 3.12937 -0.00001 0.00000 -0.00014 -0.00014 3.12924 D24 -0.00827 -0.00001 0.00000 -0.00033 -0.00033 -0.00860 D25 -0.00276 0.00000 0.00000 -0.00013 -0.00013 -0.00289 D26 -3.14044 0.00000 0.00000 -0.00006 -0.00006 -3.14050 D27 3.13487 0.00000 0.00000 0.00006 0.00006 3.13493 D28 -0.00281 0.00000 0.00000 0.00014 0.00014 -0.00268 D29 3.01963 0.00249 0.00000 0.01247 0.01249 3.03212 D30 0.09649 -0.00244 0.00000 -0.01171 -0.01173 0.08476 D31 -0.12458 0.00240 0.00000 0.01091 0.01093 -0.11365 D32 -3.04773 -0.00253 0.00000 -0.01327 -0.01329 -3.06102 D33 -2.32478 -0.00934 0.00000 0.00000 0.00000 -2.32478 D34 0.60414 -0.00435 0.00000 0.02448 0.02447 0.62861 D35 0.60404 -0.00436 0.00000 0.02404 0.02403 0.62807 D36 -2.75023 0.00063 0.00000 0.04852 0.04850 -2.70173 D37 3.01901 0.00248 0.00000 0.01278 0.01280 3.03181 D38 -0.12521 0.00241 0.00000 0.01206 0.01208 -0.11313 D39 0.09574 -0.00245 0.00000 -0.01184 -0.01186 0.08388 D40 -3.04848 -0.00252 0.00000 -0.01256 -0.01258 -3.06106 D41 0.10340 -0.00002 0.00000 0.00304 0.00304 0.10644 D42 -3.03528 -0.00001 0.00000 0.00330 0.00330 -3.03198 D43 -3.03563 0.00006 0.00000 0.00374 0.00374 -3.03189 D44 0.10888 0.00007 0.00000 0.00400 0.00400 0.11287 D45 -3.13245 0.00001 0.00000 0.00045 0.00045 -3.13200 D46 0.01924 0.00002 0.00000 0.00070 0.00070 0.01994 D47 0.00626 0.00000 0.00000 0.00019 0.00019 0.00645 D48 -3.12523 0.00001 0.00000 0.00044 0.00044 -3.12480 D49 3.13145 -0.00001 0.00000 -0.00024 -0.00024 3.13121 D50 -0.00580 -0.00001 0.00000 -0.00019 -0.00019 -0.00598 D51 -0.00740 -0.00001 0.00000 0.00000 0.00000 -0.00740 D52 3.13854 -0.00001 0.00000 0.00006 0.00006 3.13860 D53 -0.00128 0.00000 0.00000 -0.00028 -0.00028 -0.00155 D54 -3.13901 0.00000 0.00000 -0.00020 -0.00020 -3.13921 D55 3.13028 -0.00001 0.00000 -0.00052 -0.00052 3.12976 D56 -0.00745 -0.00001 0.00000 -0.00044 -0.00044 -0.00789 D57 -0.00280 0.00000 0.00000 0.00016 0.00016 -0.00264 D58 -3.14050 0.00000 0.00000 0.00026 0.00026 -3.14025 D59 3.13492 0.00000 0.00000 0.00008 0.00008 3.13500 D60 -0.00279 0.00000 0.00000 0.00018 0.00018 -0.00261 D61 0.00169 0.00000 0.00000 0.00003 0.00003 0.00172 D62 -3.13842 0.00000 0.00000 0.00008 0.00008 -3.13833 D63 3.13939 0.00000 0.00000 -0.00006 -0.00006 3.13933 D64 -0.00071 0.00000 0.00000 -0.00001 -0.00001 -0.00072 D65 0.00352 0.00000 0.00000 -0.00011 -0.00011 0.00341 D66 3.14073 0.00000 0.00000 -0.00017 -0.00017 3.14056 D67 -3.13956 0.00000 0.00000 -0.00016 -0.00016 -3.13972 D68 -0.00234 0.00000 0.00000 -0.00022 -0.00022 -0.00256 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.071504 0.001800 NO RMS Displacement 0.018351 0.001200 NO Predicted change in Energy=-3.813058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131684 1.094771 -0.115030 2 6 0 1.883109 1.325425 1.236505 3 6 0 1.238487 0.363355 2.036487 4 6 0 0.842712 -0.842024 1.423195 5 6 0 1.089235 -1.072299 0.073580 6 6 0 1.736550 -0.106911 -0.704059 7 1 0 1.926430 -0.289996 -1.758098 8 1 0 0.771856 -2.009145 -0.377162 9 1 0 0.328128 -1.601453 2.004737 10 6 0 1.015513 0.659496 3.454097 11 6 0 0.525362 -0.169851 4.400185 12 6 0 0.459951 0.169682 5.817204 13 6 0 0.861860 -0.659703 6.804001 14 6 0 0.953829 -0.363692 8.236068 15 6 0 0.502499 0.841116 8.810860 16 6 0 0.626179 1.071817 10.177181 17 6 0 1.201722 0.107256 11.010257 18 6 0 1.649859 -1.094075 10.459559 19 6 0 1.524718 -1.324986 9.091162 20 1 0 1.877067 -2.263282 8.668532 21 1 0 2.096354 -1.853606 11.095988 22 1 0 1.295422 0.290646 12.077120 23 1 0 0.268387 2.008337 10.597325 24 1 0 0.042189 1.599803 8.184591 25 1 0 1.153937 -1.673419 6.526619 26 1 0 0.234777 1.210031 6.053386 27 1 0 0.324147 -1.210545 4.144770 28 1 0 1.279699 1.673731 3.756535 29 1 0 2.194200 2.264396 1.688974 30 1 0 2.632817 1.855124 -0.708368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393427 0.000000 3 C 2.441679 1.407511 0.000000 4 C 2.789043 2.411455 1.409150 0.000000 5 C 2.412149 2.780595 2.436468 1.391136 0.000000 6 C 1.395394 2.416372 2.824855 2.421683 1.398468 7 H 2.158560 3.402809 3.911395 3.405849 2.160542 8 H 3.398844 3.867579 3.416460 2.146736 1.087005 9 H 3.875029 3.402170 2.165694 1.086149 2.142114 10 C 3.764834 2.472630 1.465277 2.531598 3.799005 11 C 4.956481 3.753425 2.525851 3.068387 4.455544 12 C 6.232326 4.933957 3.864900 4.525193 5.909969 13 C 7.250077 5.998391 4.890571 5.383928 6.746888 14 C 8.558931 7.260204 6.248555 6.830548 8.194307 15 C 9.076899 7.714369 6.830963 7.584609 8.963563 16 C 10.401763 9.032158 8.194372 8.963367 10.338974 17 C 11.207677 9.872916 8.977499 9.640632 11.000677 18 C 10.809493 9.537983 8.558123 9.075841 10.401121 19 C 9.538218 8.297516 7.259536 7.713372 9.031626 20 H 9.407036 8.253114 7.161776 7.455520 8.712768 21 H 11.592286 10.361521 9.366184 9.806010 11.095863 22 H 12.247223 10.905736 10.041058 10.723526 12.082429 23 H 10.911509 9.523584 8.771261 9.623880 10.996059 24 H 8.573492 7.193064 6.384287 7.233245 8.603774 25 H 7.261568 6.124547 4.931215 5.180060 6.481299 26 H 6.454526 5.092412 4.226083 5.100901 6.457338 27 H 5.169871 4.161672 2.785325 2.794940 4.144762 28 H 4.006256 2.614569 2.162718 3.458968 4.597946 29 H 2.150899 1.087738 2.155948 3.398089 3.868331 30 H 1.086886 2.150622 3.421076 3.875906 3.400573 6 7 8 9 10 6 C 0.000000 7 H 1.086542 0.000000 8 H 2.157775 2.489076 0.000000 9 H 3.399247 4.293416 2.456939 0.000000 10 C 4.289235 5.375713 4.675421 2.772189 0.000000 11 C 5.246355 6.316793 5.125115 2.797598 1.350239 12 C 6.650796 7.729623 6.573793 4.205854 2.476458 13 C 7.579025 8.635945 7.307407 4.919827 3.603574 14 C 8.977998 10.041650 8.770881 6.383811 4.890599 15 C 9.641333 10.724265 9.623735 7.233246 5.384336 16 C 11.001077 12.082883 10.995804 8.603723 6.746958 17 C 11.728474 12.795074 11.590395 9.207728 7.578601 18 C 11.207514 12.247212 10.910672 8.572539 7.249407 19 C 9.872939 10.905917 9.522817 7.192057 5.997829 20 H 9.618479 10.611829 9.116505 6.873383 6.039473 21 H 11.934048 12.949953 11.550396 9.265044 8.116796 22 H 12.794967 13.861767 12.675658 10.294105 8.635445 23 H 11.590990 12.676274 11.697564 9.320232 7.307754 24 H 9.208247 10.294599 9.319900 6.965658 4.920275 25 H 7.421327 8.434877 6.922492 4.597234 3.860316 26 H 7.046469 8.132101 7.211345 4.929982 2.769285 27 H 5.169529 6.185352 4.613683 2.175446 2.109993 28 H 4.824551 5.889454 5.559580 3.834203 1.090842 29 H 3.399875 4.298713 4.955314 4.304268 2.660952 30 H 2.157057 2.490473 4.301796 4.961900 4.622912 11 12 13 14 15 11 C 0.000000 12 C 1.458597 0.000000 13 C 2.476190 1.350251 0.000000 14 C 3.864603 2.525728 1.465229 0.000000 15 C 4.525111 3.068323 2.531616 1.409129 0.000000 16 C 5.909787 4.455432 3.798953 2.436382 1.391170 17 C 6.650361 5.246133 4.289093 2.824778 2.421737 18 C 6.231749 4.956250 3.764668 2.441686 2.789195 19 C 4.933388 3.753207 2.472466 1.407547 2.411535 20 H 4.942505 4.007194 2.660562 2.155884 3.398085 21 H 7.080736 5.885326 4.622827 3.421162 3.876043 22 H 7.729190 6.316580 5.375586 3.911333 3.405907 23 H 6.573818 5.125125 4.675463 3.416414 2.146782 24 H 4.205575 2.797193 2.771868 2.165421 1.086142 25 H 2.679094 2.093300 1.090812 2.162786 3.459047 26 H 2.172922 1.090327 2.110109 2.785272 2.794894 27 H 1.090307 2.172673 2.768406 4.225208 5.100345 28 H 2.093348 2.679648 3.860901 4.931886 5.181070 29 H 4.007648 4.943454 6.040611 7.163086 7.457133 30 H 5.885508 7.081325 8.117656 9.367234 9.807251 16 17 18 19 20 16 C 0.000000 17 C 1.398444 0.000000 18 C 2.412207 1.395453 0.000000 19 C 2.780553 2.416313 1.393374 0.000000 20 H 3.868285 3.399885 2.150918 1.087733 0.000000 21 H 3.400547 2.157011 1.086870 2.150705 2.471530 22 H 2.160529 1.086558 2.158606 3.402762 4.298759 23 H 1.087017 2.157715 3.398882 3.867549 4.955282 24 H 2.142482 3.399500 3.875185 3.402081 4.303998 25 H 4.597983 4.824530 4.006195 2.614529 2.336375 26 H 4.144632 5.169300 5.169692 4.161531 4.647581 27 H 6.456809 7.045683 6.453499 5.091293 4.897371 28 H 6.481827 7.421349 7.261426 6.124589 6.323341 29 H 8.713815 9.618970 9.407380 8.253742 8.325543 30 H 11.096636 11.934373 11.592523 10.362035 10.269308 21 22 23 24 25 21 H 0.000000 22 H 2.490367 0.000000 23 H 4.301712 2.488986 0.000000 24 H 4.962042 4.293747 2.457510 0.000000 25 H 4.669020 5.889450 5.559691 3.833906 0.000000 26 H 6.187016 6.185111 4.613654 2.175096 3.063183 27 H 7.202338 8.131367 7.211087 4.929271 2.564373 28 H 8.183923 8.434768 6.923231 4.598323 4.346562 29 H 10.269343 10.612118 9.117732 6.875018 6.323871 30 H 12.384881 12.950093 11.551308 9.266135 8.184299 26 27 28 29 30 26 H 0.000000 27 H 3.083828 0.000000 28 H 2.565620 3.063145 0.000000 29 H 4.898889 4.647930 2.336665 0.000000 30 H 7.203337 6.187183 4.668960 2.471263 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3220003 0.1463726 0.1416525 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8626772790 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003135 -0.000120 0.000066 Rot= 1.000000 0.000006 0.000022 -0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109154980 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008106 -0.000007805 -0.000011064 2 6 0.000015198 -0.000003662 -0.000051096 3 6 -0.000018063 -0.000034489 0.000027070 4 6 -0.000044183 0.000026490 -0.000002737 5 6 0.000027285 -0.000021463 0.000001084 6 6 0.000012933 0.000062376 0.000001437 7 1 -0.000007768 -0.000019465 -0.000009966 8 1 0.000003033 0.000010046 -0.000000922 9 1 0.000005139 -0.000002249 0.000021708 10 6 -0.007565199 0.003290870 -0.001091809 11 6 0.007587164 -0.006546220 0.001756157 12 6 0.007662139 0.006538965 -0.001072786 13 6 -0.007638516 -0.003246562 0.000351654 14 6 -0.000001484 0.000006213 0.000022026 15 6 0.000014689 -0.000021445 -0.000016743 16 6 -0.000027921 0.000049442 -0.000036497 17 6 0.000061033 -0.000114975 0.000000467 18 6 -0.000016058 0.000048499 0.000040015 19 6 -0.000001025 0.000010519 0.000045445 20 1 -0.000007546 -0.000002349 0.000003320 21 1 0.000008766 -0.000013932 -0.000006799 22 1 -0.000007672 0.000025038 -0.000004446 23 1 -0.000001967 -0.000013790 0.000001150 24 1 -0.000005623 0.000011043 0.000012952 25 1 0.000016464 0.000008452 0.000022380 26 1 -0.000024513 -0.000011480 -0.000068593 27 1 -0.000046956 0.000007145 0.000067107 28 1 0.000012163 -0.000026445 -0.000010418 29 1 -0.000012680 -0.000001831 0.000012380 30 1 0.000009273 -0.000006937 -0.000002476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007662139 RMS 0.001956312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008715191 RMS 0.001022450 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-05 DEPred=-3.81D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 9.9379D-01 2.0929D-01 Trust test= 1.03D+00 RLast= 6.98D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00210 0.01337 0.01727 0.01823 Eigenvalues --- 0.01977 0.02051 0.02069 0.02088 0.02105 Eigenvalues --- 0.02144 0.02161 0.02169 0.02220 0.02314 Eigenvalues --- 0.02349 0.02389 0.02453 0.02546 0.02581 Eigenvalues --- 0.02619 0.02704 0.02730 0.02767 0.02824 Eigenvalues --- 0.02982 0.11887 0.12057 0.12316 0.12942 Eigenvalues --- 0.13523 0.14165 0.14495 0.14801 0.15269 Eigenvalues --- 0.15574 0.15807 0.15879 0.15973 0.16001 Eigenvalues --- 0.16495 0.18232 0.19659 0.20482 0.21180 Eigenvalues --- 0.21954 0.22084 0.22228 0.22872 0.23086 Eigenvalues --- 0.23791 0.24950 0.32628 0.33499 0.34048 Eigenvalues --- 0.34790 0.34930 0.34991 0.35079 0.35108 Eigenvalues --- 0.35153 0.35181 0.35198 0.35212 0.35223 Eigenvalues --- 0.35280 0.35318 0.35432 0.35834 0.37777 Eigenvalues --- 0.38537 0.41760 0.42255 0.42598 0.42647 Eigenvalues --- 0.44574 0.45612 0.46339 0.47546 0.48168 Eigenvalues --- 0.48783 0.57230 0.574731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.72008543D-07 EMin= 1.45074275D-03 Quartic linear search produced a step of 0.04852. Iteration 1 RMS(Cart)= 0.00117341 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00000 0.00000 0.00000 0.00000 2.63320 R2 2.63691 -0.00003 0.00000 -0.00007 -0.00007 2.63684 R3 2.05392 0.00000 0.00000 0.00001 0.00000 2.05392 R4 2.65981 0.00004 -0.00002 0.00009 0.00007 2.65988 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66291 -0.00002 -0.00001 -0.00006 -0.00007 2.66284 R7 2.76897 0.00001 0.00004 0.00001 0.00005 2.76902 R8 2.62887 0.00002 0.00000 0.00005 0.00005 2.62892 R9 2.05252 0.00001 0.00000 0.00004 0.00003 2.05256 R10 2.64272 0.00002 -0.00001 0.00006 0.00005 2.64278 R11 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R12 2.05327 0.00001 0.00000 0.00004 0.00003 2.05330 R13 2.55158 0.00004 -0.00006 0.00007 0.00001 2.55160 R14 2.06139 -0.00002 0.00000 -0.00009 -0.00009 2.06131 R15 2.75635 0.00007 0.00021 0.00020 0.00042 2.75677 R16 2.06038 -0.00001 0.00001 -0.00006 -0.00005 2.06033 R17 2.55160 0.00005 -0.00006 0.00007 0.00001 2.55161 R18 2.06042 -0.00002 0.00001 -0.00007 -0.00006 2.06036 R19 2.76888 0.00006 0.00004 0.00014 0.00018 2.76906 R20 2.06134 -0.00001 0.00000 -0.00003 -0.00003 2.06130 R21 2.66287 -0.00002 -0.00001 -0.00002 -0.00004 2.66283 R22 2.65988 0.00004 -0.00002 0.00006 0.00005 2.65992 R23 2.62893 -0.00001 0.00001 -0.00004 -0.00003 2.62890 R24 2.05251 0.00000 0.00000 0.00002 0.00001 2.05252 R25 2.64268 0.00006 -0.00001 0.00016 0.00015 2.64283 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63702 -0.00006 0.00000 -0.00017 -0.00017 2.63685 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63310 0.00000 0.00000 0.00004 0.00004 2.63313 R30 2.05389 0.00001 0.00000 0.00003 0.00002 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09609 -0.00001 0.00000 -0.00008 -0.00008 2.09602 A2 2.08972 0.00001 0.00000 0.00007 0.00007 2.08978 A3 2.09737 0.00000 0.00000 0.00001 0.00001 2.09738 A4 2.11745 0.00002 -0.00001 0.00010 0.00009 2.11755 A5 2.08902 0.00000 0.00000 0.00006 0.00006 2.08908 A6 2.07670 -0.00003 0.00001 -0.00017 -0.00015 2.07655 A7 2.05550 -0.00001 0.00001 -0.00003 -0.00002 2.05548 A8 2.07308 0.00001 -0.00001 0.00007 0.00006 2.07313 A9 2.15460 0.00000 0.00001 -0.00004 -0.00004 2.15457 A10 2.11070 -0.00001 0.00000 -0.00007 -0.00006 2.11063 A11 2.09223 -0.00001 0.00001 -0.00010 -0.00009 2.09214 A12 2.08020 0.00002 -0.00001 0.00017 0.00016 2.08036 A13 2.10276 0.00002 -0.00001 0.00007 0.00007 2.10282 A14 2.08657 0.00000 0.00000 0.00001 0.00001 2.08659 A15 2.09385 -0.00001 0.00000 -0.00008 -0.00008 2.09377 A16 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A17 2.10032 0.00002 -0.00001 0.00015 0.00014 2.10046 A18 2.09902 -0.00002 0.00001 -0.00015 -0.00014 2.09888 A19 2.22558 -0.00001 -0.00001 -0.00007 -0.00007 2.22551 A20 2.00346 0.00000 -0.00002 0.00003 0.00002 2.00348 A21 2.05414 0.00001 0.00002 0.00003 0.00006 2.05419 A22 2.15797 0.00019 0.00008 -0.00025 -0.00018 2.15779 A23 2.08188 0.00078 0.00017 0.00059 0.00075 2.08263 A24 2.02806 -0.00027 -0.00005 -0.00030 -0.00036 2.02770 A25 2.15755 0.00021 0.00006 -0.00008 -0.00002 2.15753 A26 2.02841 -0.00028 -0.00004 -0.00041 -0.00045 2.02796 A27 2.08203 0.00076 0.00018 0.00044 0.00061 2.08264 A28 2.22544 0.00001 -0.00001 0.00003 0.00002 2.22546 A29 2.05408 0.00002 0.00001 0.00012 0.00013 2.05422 A30 2.00366 -0.00003 0.00000 -0.00015 -0.00015 2.00351 A31 2.15472 -0.00001 0.00001 -0.00008 -0.00007 2.15464 A32 2.07287 0.00003 -0.00002 0.00016 0.00014 2.07301 A33 2.05560 -0.00002 0.00001 -0.00008 -0.00007 2.05553 A34 2.11056 -0.00001 0.00000 -0.00003 -0.00003 2.11053 A35 2.09183 0.00002 -0.00001 0.00009 0.00008 2.09191 A36 2.08076 -0.00001 0.00001 -0.00007 -0.00006 2.08070 A37 2.10283 0.00001 -0.00001 0.00005 0.00004 2.10287 A38 2.08658 0.00000 0.00000 0.00003 0.00003 2.08661 A39 2.09377 -0.00001 0.00001 -0.00007 -0.00007 2.09370 A40 2.08388 0.00000 0.00000 0.00001 0.00001 2.08389 A41 2.09901 -0.00003 0.00001 -0.00025 -0.00023 2.09878 A42 2.10028 0.00003 -0.00001 0.00023 0.00022 2.10051 A43 2.09600 -0.00002 0.00000 -0.00009 -0.00008 2.09591 A44 2.09723 0.00002 -0.00001 0.00019 0.00018 2.09741 A45 2.08995 -0.00001 0.00001 -0.00010 -0.00010 2.08985 A46 2.11749 0.00003 -0.00001 0.00013 0.00012 2.11761 A47 2.07655 -0.00001 0.00001 -0.00002 -0.00001 2.07654 A48 2.08914 -0.00002 0.00000 -0.00012 -0.00011 2.08902 D1 0.00354 0.00000 -0.00001 0.00002 0.00001 0.00355 D2 3.14131 0.00000 0.00000 -0.00003 -0.00003 3.14128 D3 -3.13987 0.00001 -0.00002 0.00026 0.00024 -3.13963 D4 -0.00210 0.00000 -0.00001 0.00021 0.00020 -0.00190 D5 0.00161 0.00000 0.00000 -0.00001 -0.00001 0.00160 D6 3.13922 0.00000 0.00000 0.00014 0.00014 3.13935 D7 -3.13816 -0.00001 0.00001 -0.00026 -0.00025 -3.13840 D8 -0.00055 0.00000 0.00001 -0.00011 -0.00010 -0.00065 D9 -0.00720 0.00000 0.00002 -0.00025 -0.00023 -0.00743 D10 3.13248 -0.00001 0.00001 -0.00041 -0.00040 3.13208 D11 3.13819 0.00000 0.00001 -0.00020 -0.00019 3.13800 D12 -0.00532 -0.00001 0.00000 -0.00036 -0.00036 -0.00568 D13 0.00589 0.00001 -0.00002 0.00049 0.00047 0.00636 D14 -3.12422 -0.00001 0.00000 -0.00019 -0.00019 -3.12441 D15 -3.13369 0.00001 -0.00001 0.00065 0.00064 -3.13305 D16 0.01938 0.00000 0.00001 -0.00002 -0.00001 0.01937 D17 -3.03348 0.00001 -0.00016 0.00087 0.00071 -3.03277 D18 0.11218 0.00000 -0.00008 0.00025 0.00017 0.11235 D19 0.10608 0.00000 -0.00017 0.00070 0.00054 0.10661 D20 -3.03144 0.00000 -0.00009 0.00009 -0.00001 -3.03145 D21 -0.00095 -0.00001 0.00002 -0.00050 -0.00048 -0.00144 D22 -3.13879 -0.00001 0.00001 -0.00030 -0.00029 -3.13908 D23 3.12924 0.00000 -0.00001 0.00017 0.00016 3.12940 D24 -0.00860 0.00001 -0.00002 0.00038 0.00036 -0.00824 D25 -0.00289 0.00001 -0.00001 0.00026 0.00025 -0.00264 D26 -3.14050 0.00000 0.00000 0.00010 0.00010 -3.14040 D27 3.13493 0.00000 0.00000 0.00005 0.00005 3.13498 D28 -0.00268 0.00000 0.00001 -0.00010 -0.00010 -0.00278 D29 3.03212 0.00218 0.00061 0.00016 0.00077 3.03288 D30 0.08476 -0.00217 -0.00057 0.00001 -0.00056 0.08420 D31 -0.11365 0.00219 0.00053 0.00079 0.00132 -0.11233 D32 -3.06102 -0.00216 -0.00064 0.00064 0.00000 -3.06102 D33 -2.32478 -0.00872 0.00000 0.00000 0.00000 -2.32478 D34 0.62861 -0.00439 0.00119 -0.00026 0.00093 0.62953 D35 0.62807 -0.00438 0.00117 0.00023 0.00140 0.62947 D36 -2.70173 -0.00006 0.00235 -0.00003 0.00232 -2.69940 D37 3.03181 0.00217 0.00062 -0.00003 0.00060 3.03241 D38 -0.11313 0.00218 0.00059 0.00039 0.00098 -0.11215 D39 0.08388 -0.00217 -0.00058 0.00033 -0.00025 0.08363 D40 -3.06106 -0.00216 -0.00061 0.00075 0.00014 -3.06092 D41 0.10644 0.00000 0.00015 0.00015 0.00030 0.10674 D42 -3.03198 0.00000 0.00016 0.00015 0.00031 -3.03167 D43 -3.03189 0.00000 0.00018 -0.00026 -0.00008 -3.03196 D44 0.11287 0.00000 0.00019 -0.00026 -0.00006 0.11281 D45 -3.13200 0.00000 0.00002 0.00015 0.00017 -3.13183 D46 0.01994 0.00000 0.00003 0.00022 0.00025 0.02019 D47 0.00645 0.00000 0.00001 0.00015 0.00016 0.00661 D48 -3.12480 0.00000 0.00002 0.00022 0.00024 -3.12456 D49 3.13121 -0.00001 -0.00001 -0.00031 -0.00032 3.13089 D50 -0.00598 0.00000 -0.00001 -0.00029 -0.00030 -0.00628 D51 -0.00740 -0.00001 0.00000 -0.00031 -0.00031 -0.00770 D52 3.13860 -0.00001 0.00000 -0.00029 -0.00029 3.13831 D53 -0.00155 0.00000 -0.00001 0.00014 0.00012 -0.00143 D54 -3.13921 0.00000 -0.00001 0.00020 0.00019 -3.13902 D55 3.12976 0.00000 -0.00003 0.00007 0.00005 3.12981 D56 -0.00789 0.00000 -0.00002 0.00013 0.00011 -0.00778 D57 -0.00264 -0.00001 0.00001 -0.00028 -0.00027 -0.00291 D58 -3.14025 0.00000 0.00001 -0.00016 -0.00015 -3.14040 D59 3.13500 -0.00001 0.00000 -0.00034 -0.00033 3.13467 D60 -0.00261 0.00000 0.00001 -0.00022 -0.00021 -0.00282 D61 0.00172 0.00000 0.00000 0.00013 0.00013 0.00185 D62 -3.13833 0.00000 0.00000 0.00012 0.00012 -3.13821 D63 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D64 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D65 0.00341 0.00000 -0.00001 0.00017 0.00017 0.00357 D66 3.14056 0.00000 -0.00001 0.00016 0.00015 3.14071 D67 -3.13972 0.00000 -0.00001 0.00018 0.00017 -3.13955 D68 -0.00256 0.00000 -0.00001 0.00016 0.00015 -0.00241 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004513 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-2.911145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.132289 1.094483 -0.115279 2 6 0 1.883935 1.325051 1.236314 3 6 0 1.238478 0.363418 2.036214 4 6 0 0.841359 -0.841362 1.422693 5 6 0 1.087911 -1.071677 0.073064 6 6 0 1.736059 -0.106718 -0.704466 7 1 0 1.925777 -0.289999 -1.758519 8 1 0 0.769750 -2.008145 -0.377876 9 1 0 0.326267 -1.600450 2.004264 10 6 0 1.016252 0.659279 3.454028 11 6 0 0.526161 -0.170190 4.400049 12 6 0 0.460733 0.169540 5.817248 13 6 0 0.862758 -0.659712 6.804114 14 6 0 0.954094 -0.363779 8.236333 15 6 0 0.501580 0.840599 8.811045 16 6 0 0.624849 1.071380 10.177372 17 6 0 1.201308 0.107366 11.010583 18 6 0 1.650451 -1.093562 10.460054 19 6 0 1.525545 -1.324592 9.091635 20 1 0 1.878581 -2.262696 8.669158 21 1 0 2.097566 -1.852795 11.096426 22 1 0 1.294687 0.291144 12.077407 23 1 0 0.265999 2.007468 10.597532 24 1 0 0.040594 1.598892 8.184784 25 1 0 1.155854 -1.673145 6.526843 26 1 0 0.234548 1.209772 6.052839 27 1 0 0.323672 -1.210698 4.145001 28 1 0 1.281480 1.673113 3.756737 29 1 0 2.195862 2.263614 1.689058 30 1 0 2.634276 1.854400 -0.708458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393429 0.000000 3 C 2.441777 1.407548 0.000000 4 C 2.789149 2.411440 1.409115 0.000000 5 C 2.412146 2.780487 2.436416 1.391162 0.000000 6 C 1.395358 2.416289 2.824879 2.421775 1.398497 7 H 2.158628 3.402817 3.911436 3.405888 2.160494 8 H 3.398790 3.867456 3.416409 2.146756 1.086990 9 H 3.875157 3.402151 2.165624 1.086167 2.142250 10 C 3.764956 2.472727 1.465304 2.531567 3.798982 11 C 4.956535 3.753467 2.525837 3.068301 4.455451 12 C 6.232536 4.934133 3.865061 4.525364 5.910129 13 C 7.250304 5.998539 4.890893 5.384528 6.747402 14 C 8.559445 7.260649 6.249094 6.831288 8.194998 15 C 9.077606 7.715060 6.831475 7.584997 8.963977 16 C 10.402479 9.032838 8.194890 8.963809 10.339447 17 C 11.208297 9.873452 8.978098 9.641435 11.001469 18 C 10.810059 9.538427 8.558832 9.077011 10.402235 19 C 9.538728 8.297898 7.260217 7.714551 9.032724 20 H 9.407515 8.253431 7.162552 7.457028 8.714156 21 H 11.592669 10.361763 9.366807 9.807250 11.097029 22 H 12.247797 10.906213 10.041611 10.724319 12.083224 23 H 10.912419 9.524484 8.771817 9.624164 10.996413 24 H 8.574419 7.194035 6.384845 7.233391 8.604000 25 H 7.261610 6.124458 4.931549 5.181035 6.482102 26 H 6.454486 5.092414 4.225810 5.100355 6.456853 27 H 5.170584 4.162319 2.785982 2.795598 4.145366 28 H 4.006395 2.614695 2.162718 3.458909 4.597911 29 H 2.150939 1.087739 2.155886 3.398015 3.868224 30 H 1.086888 2.150665 3.421184 3.876014 3.400580 6 7 8 9 10 6 C 0.000000 7 H 1.086560 0.000000 8 H 2.157740 2.488895 0.000000 9 H 3.399407 4.293512 2.457129 0.000000 10 C 4.289283 5.375780 4.675405 2.772052 0.000000 11 C 5.246328 6.316743 5.125035 2.797390 1.350246 12 C 6.650980 7.729798 6.573992 4.205924 2.476541 13 C 7.579395 8.636282 7.308071 4.920505 3.603661 14 C 8.978610 10.042245 8.771689 6.384530 4.890906 15 C 9.641903 10.724843 9.624112 7.233376 5.384737 16 C 11.001686 12.083512 10.996261 8.603925 6.747324 17 C 11.729201 12.795808 11.591317 9.208481 7.578943 18 C 11.208376 12.248063 10.912050 8.573843 7.249763 19 C 9.873759 10.906714 9.524186 7.193414 5.998144 20 H 9.619427 10.612738 9.118286 6.875250 6.039795 21 H 11.934845 12.950731 11.551919 9.266531 8.117019 22 H 12.795678 13.862498 12.676608 10.294862 8.635724 23 H 11.591635 12.676956 11.697799 9.320137 7.308224 24 H 9.208826 10.295198 9.319954 6.965359 4.920857 25 H 7.421736 8.435230 6.923616 4.598611 3.860296 26 H 7.046194 8.131844 7.210793 4.929171 2.769101 27 H 5.170197 6.185950 4.614253 2.175930 2.110433 28 H 4.824601 5.889565 5.559547 3.834033 1.090797 29 H 3.399831 4.298799 4.955193 4.304153 2.660919 30 H 2.157033 2.490591 4.301743 4.962031 4.623051 11 12 13 14 15 11 C 0.000000 12 C 1.458818 0.000000 13 C 2.476379 1.350254 0.000000 14 C 3.864929 2.525828 1.465323 0.000000 15 C 4.525393 3.068356 2.531631 1.409109 0.000000 16 C 5.910051 4.455438 3.798967 2.436333 1.391153 17 C 6.650715 5.246240 4.289220 2.824810 2.421821 18 C 6.232199 4.956461 3.764915 2.441809 2.789286 19 C 4.933801 3.753380 2.472672 1.407572 2.411490 20 H 4.942966 4.007425 2.660798 2.155898 3.398044 21 H 7.081097 5.885472 4.623001 3.421231 3.876146 22 H 7.729508 6.316634 5.375715 3.911365 3.405884 23 H 6.574091 5.125135 4.675467 3.416364 2.146769 24 H 4.205906 2.797282 2.771912 2.165460 1.086148 25 H 2.679298 2.093373 1.090794 2.162754 3.458983 26 H 2.172797 1.090296 2.110457 2.785939 2.795585 27 H 1.090279 2.172615 2.768588 4.225364 5.100141 28 H 2.093352 2.679564 3.860557 4.931825 5.181443 29 H 4.007590 4.943458 6.040430 7.163239 7.457765 30 H 5.885572 7.081517 8.117744 9.367637 9.808013 16 17 18 19 20 16 C 0.000000 17 C 1.398524 0.000000 18 C 2.412207 1.395363 0.000000 19 C 2.780425 2.416194 1.393394 0.000000 20 H 3.868154 3.399730 2.150866 1.087732 0.000000 21 H 3.400640 2.157053 1.086883 2.150672 2.471356 22 H 2.160460 1.086558 2.158659 3.402754 4.298743 23 H 1.086999 2.157731 3.398823 3.867403 4.955134 24 H 2.142435 3.399565 3.875281 3.402090 4.304030 25 H 4.597907 4.824542 4.006331 2.614635 2.336539 26 H 4.145270 5.170024 5.170462 4.162205 4.648225 27 H 6.456632 7.045832 6.453988 5.091823 4.898207 28 H 6.482114 7.421339 7.261204 6.124291 6.322895 29 H 8.714412 9.619218 9.407363 8.253647 8.325259 30 H 11.097397 11.934883 11.592845 10.362292 10.269432 21 22 23 24 25 21 H 0.000000 22 H 2.490665 0.000000 23 H 4.301763 2.488775 0.000000 24 H 4.962149 4.293654 2.457456 0.000000 25 H 4.669066 5.889522 5.559610 3.833901 0.000000 26 H 6.187723 6.185725 4.614275 2.175827 3.063445 27 H 7.202867 8.131511 7.210761 4.928872 2.565065 28 H 8.183462 8.434665 6.923833 4.599229 4.345885 29 H 10.269033 10.612283 9.118710 6.876154 6.323279 30 H 12.384935 12.950545 11.552383 9.267267 8.184063 26 27 28 29 30 26 H 0.000000 27 H 3.083255 0.000000 28 H 2.565704 3.063415 0.000000 29 H 4.898972 4.648397 2.336682 0.000000 30 H 7.203428 6.187873 4.669142 2.471385 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225858 0.1463488 0.1416382 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8408019424 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000044 0.000044 -0.000002 Rot= 1.000000 -0.000003 -0.000004 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109155271 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002914 0.000002871 0.000005494 2 6 0.000003310 0.000000823 -0.000008411 3 6 -0.000002470 -0.000002178 0.000006926 4 6 0.000001859 -0.000006786 -0.000010031 5 6 -0.000002073 0.000001371 0.000001273 6 6 0.000000562 0.000000781 0.000001777 7 1 -0.000004156 -0.000005444 0.000000723 8 1 -0.000002530 -0.000000141 -0.000001992 9 1 0.000000674 0.000002610 -0.000000249 10 6 -0.007544333 0.003189106 -0.001109781 11 6 0.007523721 -0.006460418 0.001888204 12 6 0.007645316 0.006469389 -0.001192049 13 6 -0.007607443 -0.003192890 0.000410818 14 6 0.000003551 -0.000006817 0.000002587 15 6 0.000002732 -0.000003227 -0.000004563 16 6 -0.000001206 0.000004954 -0.000002060 17 6 0.000003441 -0.000008177 0.000001960 18 6 -0.000003078 0.000004297 -0.000002469 19 6 0.000001154 0.000003902 0.000003805 20 1 -0.000000924 -0.000000782 -0.000004769 21 1 0.000001632 -0.000000707 -0.000002795 22 1 -0.000000630 0.000005558 -0.000000908 23 1 0.000001467 -0.000000222 0.000002410 24 1 -0.000000330 0.000003571 0.000005160 25 1 -0.000001194 -0.000001064 0.000001474 26 1 -0.000004446 -0.000004187 -0.000000141 27 1 -0.000007559 0.000003530 0.000002625 28 1 -0.000001561 0.000000344 0.000000862 29 1 -0.000002309 0.000000662 0.000003135 30 1 -0.000000262 -0.000000729 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645316 RMS 0.001944193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008680924 RMS 0.001018387 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.91D-07 DEPred=-2.91D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.25D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.00211 0.01319 0.01733 0.01820 Eigenvalues --- 0.01973 0.02050 0.02069 0.02088 0.02104 Eigenvalues --- 0.02144 0.02160 0.02169 0.02223 0.02315 Eigenvalues --- 0.02350 0.02386 0.02465 0.02548 0.02587 Eigenvalues --- 0.02620 0.02721 0.02731 0.02767 0.02824 Eigenvalues --- 0.02980 0.11962 0.12124 0.12236 0.12916 Eigenvalues --- 0.13456 0.14177 0.14392 0.14782 0.15258 Eigenvalues --- 0.15489 0.15773 0.15875 0.15970 0.16000 Eigenvalues --- 0.16490 0.18239 0.19660 0.20472 0.21180 Eigenvalues --- 0.21955 0.22096 0.22228 0.22902 0.23085 Eigenvalues --- 0.23814 0.24947 0.32626 0.33482 0.34056 Eigenvalues --- 0.34790 0.34938 0.34987 0.35077 0.35109 Eigenvalues --- 0.35153 0.35182 0.35202 0.35213 0.35232 Eigenvalues --- 0.35281 0.35312 0.35433 0.35812 0.37778 Eigenvalues --- 0.38529 0.41803 0.42252 0.42564 0.42669 Eigenvalues --- 0.44589 0.45614 0.46380 0.47580 0.48400 Eigenvalues --- 0.48806 0.57232 0.577181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.82146482D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05233 -0.05233 Iteration 1 RMS(Cart)= 0.00025107 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 0.00000 0.00000 -0.00001 -0.00001 2.63319 R2 2.63684 0.00000 0.00000 0.00001 0.00001 2.63685 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65988 0.00000 0.00000 0.00000 0.00001 2.65989 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66284 0.00001 0.00000 0.00001 0.00001 2.66285 R7 2.76902 0.00000 0.00000 0.00000 0.00000 2.76903 R8 2.62892 0.00000 0.00000 -0.00001 -0.00001 2.62890 R9 2.05256 0.00000 0.00000 -0.00001 -0.00001 2.05255 R10 2.64278 0.00000 0.00000 -0.00001 -0.00001 2.64277 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55160 -0.00001 0.00000 -0.00002 -0.00002 2.55158 R14 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R15 2.75677 0.00000 0.00002 0.00000 0.00002 2.75679 R16 2.06033 0.00000 0.00000 -0.00001 -0.00001 2.06032 R17 2.55161 -0.00001 0.00000 -0.00002 -0.00002 2.55159 R18 2.06036 0.00000 0.00000 -0.00001 -0.00001 2.06035 R19 2.76906 0.00000 0.00001 -0.00001 0.00000 2.76906 R20 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R21 2.66283 0.00000 0.00000 0.00000 0.00000 2.66283 R22 2.65992 -0.00001 0.00000 -0.00002 -0.00002 2.65991 R23 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R24 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R25 2.64283 0.00000 0.00001 0.00000 0.00001 2.64283 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63685 0.00000 -0.00001 0.00000 -0.00001 2.63685 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63313 0.00000 0.00000 -0.00001 0.00000 2.63313 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00001 0.00001 2.05552 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09601 A2 2.08978 0.00000 0.00000 -0.00001 0.00000 2.08978 A3 2.09738 0.00000 0.00000 0.00000 0.00001 2.09739 A4 2.11755 0.00000 0.00000 0.00000 0.00000 2.11755 A5 2.08908 0.00000 0.00000 0.00002 0.00002 2.08910 A6 2.07655 0.00000 -0.00001 -0.00002 -0.00002 2.07652 A7 2.05548 0.00000 0.00000 -0.00001 -0.00001 2.05547 A8 2.07313 -0.00001 0.00000 -0.00003 -0.00003 2.07310 A9 2.15457 0.00001 0.00000 0.00004 0.00004 2.15460 A10 2.11063 0.00000 0.00000 0.00001 0.00001 2.11064 A11 2.09214 0.00000 0.00000 -0.00001 -0.00001 2.09213 A12 2.08036 0.00000 0.00001 0.00000 0.00001 2.08036 A13 2.10282 0.00000 0.00000 -0.00001 0.00000 2.10282 A14 2.08659 0.00000 0.00000 0.00001 0.00001 2.08660 A15 2.09377 0.00000 0.00000 0.00000 -0.00001 2.09376 A16 2.08384 0.00000 0.00000 0.00001 0.00001 2.08385 A17 2.10046 0.00001 0.00001 0.00003 0.00004 2.10050 A18 2.09888 -0.00001 -0.00001 -0.00004 -0.00005 2.09883 A19 2.22551 0.00000 0.00000 0.00002 0.00001 2.22552 A20 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A21 2.05419 0.00000 0.00000 -0.00001 -0.00001 2.05418 A22 2.15779 0.00021 -0.00001 0.00002 0.00001 2.15780 A23 2.08263 0.00069 0.00004 0.00001 0.00005 2.08268 A24 2.02770 -0.00021 -0.00002 0.00001 -0.00001 2.02769 A25 2.15753 0.00021 0.00000 0.00000 0.00000 2.15754 A26 2.02796 -0.00021 -0.00002 0.00003 0.00001 2.02797 A27 2.08264 0.00069 0.00003 -0.00002 0.00002 2.08266 A28 2.22546 0.00000 0.00000 0.00000 0.00000 2.22546 A29 2.05422 0.00000 0.00001 0.00001 0.00001 2.05423 A30 2.00351 0.00000 -0.00001 -0.00001 -0.00001 2.00349 A31 2.15464 0.00000 0.00000 0.00002 0.00002 2.15466 A32 2.07301 0.00000 0.00001 -0.00002 -0.00001 2.07299 A33 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A34 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A35 2.09191 0.00001 0.00000 0.00004 0.00005 2.09196 A36 2.08070 -0.00001 0.00000 -0.00004 -0.00004 2.08065 A37 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A38 2.08661 0.00000 0.00000 0.00002 0.00002 2.08663 A39 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A40 2.08389 0.00000 0.00000 -0.00001 0.00000 2.08389 A41 2.09878 -0.00001 -0.00001 -0.00003 -0.00005 2.09874 A42 2.10051 0.00001 0.00001 0.00004 0.00005 2.10056 A43 2.09591 0.00000 0.00000 0.00001 0.00000 2.09592 A44 2.09741 0.00000 0.00001 0.00001 0.00002 2.09744 A45 2.08985 0.00000 -0.00001 -0.00002 -0.00003 2.08983 A46 2.11761 0.00000 0.00001 0.00000 0.00001 2.11761 A47 2.07654 0.00000 0.00000 -0.00003 -0.00003 2.07651 A48 2.08902 0.00000 -0.00001 0.00003 0.00002 2.08905 D1 0.00355 0.00000 0.00000 0.00001 0.00001 0.00355 D2 3.14128 0.00000 0.00000 0.00005 0.00004 3.14132 D3 -3.13963 0.00000 0.00001 0.00000 0.00002 -3.13961 D4 -0.00190 0.00000 0.00001 0.00004 0.00005 -0.00185 D5 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D6 3.13935 0.00000 0.00001 -0.00002 -0.00002 3.13934 D7 -3.13840 0.00000 -0.00001 0.00000 -0.00001 -3.13841 D8 -0.00065 0.00000 -0.00001 -0.00002 -0.00003 -0.00067 D9 -0.00743 0.00000 -0.00001 0.00003 0.00002 -0.00741 D10 3.13208 0.00000 -0.00002 0.00007 0.00005 3.13214 D11 3.13800 0.00000 -0.00001 -0.00001 -0.00002 3.13798 D12 -0.00568 0.00000 -0.00002 0.00003 0.00002 -0.00566 D13 0.00636 0.00000 0.00002 -0.00008 -0.00005 0.00630 D14 -3.12441 0.00000 -0.00001 -0.00002 -0.00003 -3.12444 D15 -3.13305 0.00000 0.00003 -0.00012 -0.00009 -3.13314 D16 0.01937 0.00000 0.00000 -0.00006 -0.00006 0.01931 D17 -3.03277 0.00000 0.00004 -0.00031 -0.00027 -3.03304 D18 0.11235 0.00000 0.00001 -0.00023 -0.00022 0.11213 D19 0.10661 0.00000 0.00003 -0.00026 -0.00024 0.10638 D20 -3.03145 0.00000 0.00000 -0.00019 -0.00019 -3.03164 D21 -0.00144 0.00000 -0.00003 0.00008 0.00006 -0.00138 D22 -3.13908 0.00000 -0.00001 0.00007 0.00006 -3.13902 D23 3.12940 0.00000 0.00001 0.00003 0.00003 3.12943 D24 -0.00824 0.00000 0.00002 0.00001 0.00003 -0.00821 D25 -0.00264 0.00000 0.00001 -0.00004 -0.00003 -0.00267 D26 -3.14040 0.00000 0.00001 -0.00002 -0.00002 -3.14041 D27 3.13498 0.00000 0.00000 -0.00003 -0.00003 3.13495 D28 -0.00278 0.00000 -0.00001 -0.00001 -0.00002 -0.00279 D29 3.03288 0.00216 0.00004 0.00010 0.00014 3.03302 D30 0.08420 -0.00216 -0.00003 -0.00010 -0.00013 0.08407 D31 -0.11233 0.00216 0.00007 0.00003 0.00010 -0.11224 D32 -3.06102 -0.00217 0.00000 -0.00017 -0.00017 -3.06119 D33 -2.32478 -0.00868 0.00000 0.00000 0.00000 -2.32478 D34 0.62953 -0.00439 0.00005 0.00013 0.00019 0.62972 D35 0.62947 -0.00439 0.00007 0.00019 0.00026 0.62973 D36 -2.69940 -0.00009 0.00012 0.00033 0.00045 -2.69895 D37 3.03241 0.00216 0.00003 0.00009 0.00011 3.03252 D38 -0.11215 0.00216 0.00005 0.00000 0.00005 -0.11209 D39 0.08363 -0.00216 -0.00001 -0.00007 -0.00008 0.08355 D40 -3.06092 -0.00216 0.00001 -0.00015 -0.00014 -3.06106 D41 0.10674 0.00000 0.00002 -0.00022 -0.00020 0.10654 D42 -3.03167 0.00000 0.00002 -0.00023 -0.00021 -3.03188 D43 -3.03196 0.00000 0.00000 -0.00014 -0.00014 -3.03211 D44 0.11281 0.00000 0.00000 -0.00015 -0.00015 0.11266 D45 -3.13183 0.00000 0.00001 -0.00004 -0.00004 -3.13186 D46 0.02019 0.00000 0.00001 -0.00005 -0.00004 0.02015 D47 0.00661 0.00000 0.00001 -0.00004 -0.00003 0.00658 D48 -3.12456 0.00000 0.00001 -0.00004 -0.00003 -3.12459 D49 3.13089 0.00000 -0.00002 0.00005 0.00003 3.13092 D50 -0.00628 0.00000 -0.00002 0.00002 0.00000 -0.00628 D51 -0.00770 0.00000 -0.00002 0.00004 0.00003 -0.00767 D52 3.13831 0.00000 -0.00002 0.00001 0.00000 3.13831 D53 -0.00143 0.00000 0.00001 0.00001 0.00001 -0.00141 D54 -3.13902 0.00000 0.00001 0.00000 0.00001 -3.13901 D55 3.12981 0.00000 0.00000 0.00001 0.00001 3.12982 D56 -0.00778 0.00000 0.00001 0.00001 0.00001 -0.00777 D57 -0.00291 0.00000 -0.00001 0.00002 0.00001 -0.00290 D58 -3.14040 0.00000 -0.00001 -0.00001 -0.00002 -3.14042 D59 3.13467 0.00000 -0.00002 0.00003 0.00001 3.13468 D60 -0.00282 0.00000 -0.00001 -0.00001 -0.00002 -0.00285 D61 0.00185 0.00000 0.00001 -0.00001 -0.00001 0.00184 D62 -3.13821 0.00000 0.00001 -0.00004 -0.00003 -3.13824 D63 3.13934 0.00000 0.00000 0.00002 0.00002 3.13936 D64 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D65 0.00357 0.00000 0.00001 -0.00002 -0.00001 0.00356 D66 3.14071 0.00000 0.00001 0.00001 0.00002 3.14073 D67 -3.13955 0.00000 0.00001 0.00000 0.00001 -3.13954 D68 -0.00241 0.00000 0.00001 0.00004 0.00004 -0.00236 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-5.666722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4653 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3502 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4588 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0903 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3503 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0903 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4653 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4091 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4076 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0928 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7358 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1713 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3266 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6956 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9775 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7704 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7818 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4476 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9305 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.871 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4829 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5526 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.964 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3954 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3475 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2567 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5123 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7908 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6965 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6321 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.3261 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.1789 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6175 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.1937 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.3264 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.5093 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6979 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7926 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.452 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7746 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7732 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9247 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8576 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2151 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4855 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5539 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9602 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3981 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2513 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3501 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0871 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.173 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7399 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.33 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9772 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2032 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.982 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8875 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1087 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0916 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8718 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8173 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0371 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4256 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4552 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7941 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3252 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3642 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.0154 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5105 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.1099 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -173.765 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.4374 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 6.1085 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.6891 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0824 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8559 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3014 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4721 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1512 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9316 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6213 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.159 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 173.7713 -DE/DX = 0.0022 ! ! D30 D(3,10,11,27) 4.8241 -DE/DX = -0.0022 ! ! D31 D(28,10,11,12) -6.4362 -DE/DX = 0.0022 ! ! D32 D(28,10,11,27) -175.3834 -DE/DX = -0.0022 ! ! D33 D(10,11,12,13) -133.1999 -DE/DX = -0.0087 ! ! D34 D(10,11,12,26) 36.0696 -DE/DX = -0.0044 ! ! D35 D(27,11,12,13) 36.0661 -DE/DX = -0.0044 ! ! D36 D(27,11,12,26) -154.6644 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 173.744 -DE/DX = 0.0022 ! ! D38 D(11,12,13,25) -6.4256 -DE/DX = 0.0022 ! ! D39 D(26,12,13,14) 4.7918 -DE/DX = -0.0022 ! ! D40 D(26,12,13,25) -175.3778 -DE/DX = -0.0022 ! ! D41 D(12,13,14,15) 6.1158 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.7019 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.7188 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.4636 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4404 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.1567 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.3789 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.024 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3868 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3601 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4413 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8119 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0818 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8526 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.3249 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4459 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1666 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9317 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6033 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1618 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1059 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8062 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8708 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0412 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2046 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9496 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.883 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01863953 RMS(Int)= 0.00368449 Iteration 2 RMS(Cart)= 0.00016504 RMS(Int)= 0.00368392 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00368392 Iteration 1 RMS(Cart)= 0.00945152 RMS(Int)= 0.00186027 Iteration 2 RMS(Cart)= 0.00478390 RMS(Int)= 0.00207925 Iteration 3 RMS(Cart)= 0.00241693 RMS(Int)= 0.00232737 Iteration 4 RMS(Cart)= 0.00121992 RMS(Int)= 0.00247706 Iteration 5 RMS(Cart)= 0.00061544 RMS(Int)= 0.00255759 Iteration 6 RMS(Cart)= 0.00031041 RMS(Int)= 0.00259934 Iteration 7 RMS(Cart)= 0.00015654 RMS(Int)= 0.00262066 Iteration 8 RMS(Cart)= 0.00007894 RMS(Int)= 0.00263149 Iteration 9 RMS(Cart)= 0.00003981 RMS(Int)= 0.00263696 Iteration 10 RMS(Cart)= 0.00002007 RMS(Int)= 0.00263973 Iteration 11 RMS(Cart)= 0.00001012 RMS(Int)= 0.00264112 Iteration 12 RMS(Cart)= 0.00000510 RMS(Int)= 0.00264182 Iteration 13 RMS(Cart)= 0.00000257 RMS(Int)= 0.00264218 Iteration 14 RMS(Cart)= 0.00000130 RMS(Int)= 0.00264236 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00264245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174608 1.080107 -0.086696 2 6 0 1.907341 1.311594 1.261133 3 6 0 1.229945 0.360201 2.046818 4 6 0 0.820656 -0.835098 1.422803 5 6 0 1.086058 -1.066289 0.076899 6 6 0 1.765822 -0.111686 -0.686351 7 1 0 1.970190 -0.295645 -1.737552 8 1 0 0.757948 -1.995253 -0.382384 9 1 0 0.281244 -1.585862 1.993072 10 6 0 0.988858 0.656359 3.461498 11 6 0 0.466509 -0.166116 4.396338 12 6 0 0.400983 0.165323 5.815510 13 6 0 0.836120 -0.656914 6.794205 14 6 0 0.946534 -0.360641 8.225022 15 6 0 0.480952 0.834267 8.809019 16 6 0 0.623374 1.066036 10.173326 17 6 0 1.232602 0.112457 10.995225 18 6 0 1.695182 -1.079073 10.435462 19 6 0 1.551089 -1.311117 9.069092 20 1 0 1.914729 -2.241851 8.639342 21 1 0 2.167792 -1.830203 11.063015 22 1 0 1.340862 0.297005 12.060519 23 1 0 0.253908 1.994640 10.600850 24 1 0 -0.005300 1.584209 8.191821 25 1 0 1.143954 -1.664225 6.510623 26 1 0 0.174148 1.203600 6.058952 27 1 0 0.263993 -1.204656 4.133424 28 1 0 1.268238 1.664065 3.771880 29 1 0 2.229163 2.242792 1.722112 30 1 0 2.701175 1.831972 -0.668776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393435 0.000000 3 C 2.441830 1.407591 0.000000 4 C 2.789226 2.411495 1.409131 0.000000 5 C 2.412202 2.780512 2.436423 1.391167 0.000000 6 C 1.395372 2.416288 2.824899 2.421816 1.398533 7 H 2.158658 3.402834 3.911464 3.405919 2.160512 8 H 3.398852 3.867491 3.416426 2.146763 1.087001 9 H 3.875262 3.402231 2.165660 1.086195 2.142289 10 C 3.765002 2.472761 1.465316 2.531602 3.799009 11 C 4.956638 3.753549 2.525884 3.068365 4.455525 12 C 6.230458 4.932078 3.863702 4.524692 5.909133 13 C 7.221883 5.969709 4.871069 5.374379 6.734409 14 C 8.524586 7.226013 6.226568 6.819907 8.179812 15 C 9.058843 7.696298 6.820050 7.580129 8.957018 16 C 10.376636 9.007555 8.179625 8.956834 10.329508 17 C 11.163902 9.830857 8.951837 9.628023 10.982749 18 C 10.752103 9.483069 8.523926 9.058275 10.376465 19 C 9.483416 8.244377 7.225564 7.695834 9.007538 20 H 9.340593 8.189322 7.120462 7.433329 8.682400 21 H 11.523281 10.296388 9.325730 9.784615 11.065643 22 H 12.200951 10.861722 10.014515 10.710428 12.063608 23 H 10.897206 9.509506 8.763305 9.621079 10.991602 24 H 8.575544 7.194925 6.386320 7.235665 8.606286 25 H 7.219295 6.082384 4.902168 5.165063 6.461709 26 H 6.464215 5.102419 4.233586 5.105696 6.462889 27 H 5.165269 4.157182 2.781325 2.791757 4.141296 28 H 4.006385 2.614677 2.162722 3.458945 4.597924 29 H 2.150953 1.087750 2.155927 3.398071 3.868260 30 H 1.086918 2.150701 3.421268 3.876121 3.400669 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 2.157783 2.488911 0.000000 9 H 3.399482 4.293572 2.457161 0.000000 10 C 4.289314 5.375820 4.675445 2.772101 0.000000 11 C 5.246418 6.316837 5.125120 2.797443 1.350273 12 C 6.649339 7.728107 6.573385 4.206188 2.475497 13 C 7.557800 8.614378 7.300732 4.921556 3.585380 14 C 8.952417 10.015237 8.763273 6.385998 4.871062 15 C 9.628487 10.710961 9.621059 7.235608 5.374532 16 C 10.982932 12.063876 10.991479 8.606170 6.734245 17 C 11.695888 12.760651 11.580921 9.210219 7.557268 18 C 11.164029 12.201298 10.896953 8.574964 7.221274 19 C 9.831247 10.862338 9.509338 7.194307 5.969270 20 H 9.567044 10.557970 9.098928 6.875427 6.005575 21 H 11.881182 12.893736 11.533085 9.267288 8.084302 22 H 12.760498 13.825124 12.665704 10.296672 8.613722 23 H 11.581166 12.665986 11.696356 9.322799 7.300788 24 H 9.210584 10.297031 9.322665 6.968209 4.921911 25 H 7.388743 8.401670 6.911738 4.599856 3.834883 26 H 7.054255 8.139961 7.215559 4.931931 2.776687 27 H 5.165298 6.181081 4.611025 2.174102 2.107200 28 H 4.824593 5.889570 5.559578 3.834102 1.090808 29 H 3.399845 4.298837 4.955240 4.304231 2.660938 30 H 2.157081 2.490657 4.301836 4.962166 4.623122 11 12 13 14 15 11 C 0.000000 12 C 1.458833 0.000000 13 C 2.475331 1.350283 0.000000 14 C 3.863559 2.525869 1.465335 0.000000 15 C 4.524680 3.068383 2.531647 1.409121 0.000000 16 C 5.909010 4.455481 3.798983 2.436335 1.391164 17 C 6.649047 5.246317 4.289254 2.824833 2.421877 18 C 6.230100 4.956554 3.764964 2.441856 2.789362 19 C 4.931732 3.753454 2.472706 1.407603 2.411535 20 H 4.940557 4.007486 2.660818 2.155926 3.398089 21 H 7.078710 5.885580 4.623061 3.421299 3.876251 22 H 7.727784 6.316712 5.375759 3.911397 3.405928 23 H 6.573435 5.125185 4.675495 3.416378 2.146783 24 H 4.206178 2.797348 2.771993 2.165532 1.086180 25 H 2.678332 2.093426 1.090805 2.162746 3.458996 26 H 2.173909 1.090292 2.107206 2.781239 2.791667 27 H 1.090277 2.173712 2.776168 4.233131 5.105435 28 H 2.093389 2.678578 3.835117 4.902388 5.165380 29 H 4.007652 4.941055 6.006246 7.121155 7.434005 30 H 5.885700 7.079164 8.085114 9.326626 9.785366 16 17 18 19 20 16 C 0.000000 17 C 1.398567 0.000000 18 C 2.412256 1.395371 0.000000 19 C 2.780439 2.416193 1.393403 0.000000 20 H 3.868181 3.399743 2.150884 1.087744 0.000000 21 H 3.400731 2.157106 1.086913 2.150697 2.471373 22 H 2.160484 1.086567 2.158690 3.402776 4.298787 23 H 1.087009 2.157773 3.398872 3.867427 4.955169 24 H 2.142451 3.399637 3.875388 3.402185 4.304128 25 H 4.597904 4.824533 4.006323 2.614615 2.336492 26 H 4.141112 5.165047 5.165073 4.157008 4.643185 27 H 6.462633 7.053887 6.463726 5.101840 4.909583 28 H 6.461579 7.388199 7.218754 6.082119 6.274259 29 H 8.682531 9.566718 9.340364 8.189516 8.249786 30 H 11.065943 11.881177 11.523468 10.296979 10.190957 21 22 23 24 25 21 H 0.000000 22 H 2.490751 0.000000 23 H 4.301857 2.488788 0.000000 24 H 4.962287 4.293701 2.457451 0.000000 25 H 4.669054 5.889528 5.559626 3.833997 0.000000 26 H 6.182170 6.180772 4.610960 2.173981 3.060874 27 H 7.213528 8.139623 7.215484 4.931620 2.576162 28 H 8.135094 8.400932 6.911801 4.600452 4.312038 29 H 10.190462 10.557359 9.099188 6.876314 6.274735 30 H 12.301664 12.893468 11.533432 9.268040 8.135852 26 27 28 29 30 26 H 0.000000 27 H 3.084709 0.000000 28 H 2.576773 3.060847 0.000000 29 H 4.910315 4.643406 2.336632 0.000000 30 H 7.214086 6.182401 4.669146 2.471419 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2817491 0.1469787 0.1425962 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.3400044317 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003179 -0.002833 -0.000148 Rot= 1.000000 0.000146 0.000001 0.000005 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107994124 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004508 -0.000020327 -0.000015696 2 6 -0.000025944 -0.000029835 0.000062074 3 6 -0.000053996 -0.000008216 -0.000170067 4 6 0.000021875 0.000015377 0.000014674 5 6 0.000030715 0.000012800 -0.000019287 6 6 -0.000020752 -0.000011308 0.000022320 7 1 -0.000007531 -0.000000998 0.000004433 8 1 0.000001586 0.000006263 -0.000000304 9 1 -0.000013326 0.000025626 -0.000016692 10 6 -0.007997417 0.003672787 -0.001002355 11 6 0.009021699 -0.007532420 0.000976035 12 6 0.009078949 0.007531172 -0.000140473 13 6 -0.008064593 -0.003674483 0.000268308 14 6 -0.000071186 0.000023054 0.000158275 15 6 0.000028998 -0.000035157 -0.000011546 16 6 0.000021760 -0.000010755 0.000026233 17 6 -0.000010258 0.000006378 -0.000020609 18 6 0.000006594 0.000029331 0.000015677 19 6 -0.000010468 0.000028238 -0.000069537 20 1 -0.000015605 0.000002931 -0.000000136 21 1 -0.000007493 0.000014882 -0.000013954 22 1 -0.000004295 -0.000000121 -0.000005388 23 1 0.000005345 -0.000005486 0.000000253 24 1 -0.000021176 -0.000021302 0.000025117 25 1 -0.000097514 -0.000069906 0.000059898 26 1 -0.000836424 -0.000043667 -0.000207572 27 1 -0.000846210 0.000046541 0.000119529 28 1 -0.000091278 0.000065854 -0.000067056 29 1 -0.000013581 -0.000003081 -0.000003532 30 1 -0.000012981 -0.000014173 0.000011378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009078949 RMS 0.002203307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009624387 RMS 0.001135199 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.00211 0.01321 0.01733 0.01820 Eigenvalues --- 0.01974 0.02050 0.02069 0.02088 0.02110 Eigenvalues --- 0.02144 0.02160 0.02169 0.02223 0.02315 Eigenvalues --- 0.02350 0.02386 0.02466 0.02548 0.02587 Eigenvalues --- 0.02620 0.02722 0.02732 0.02768 0.02825 Eigenvalues --- 0.02985 0.11954 0.12108 0.12224 0.12915 Eigenvalues --- 0.13454 0.14166 0.14392 0.14775 0.15258 Eigenvalues --- 0.15489 0.15773 0.15875 0.15970 0.16000 Eigenvalues --- 0.16487 0.18226 0.19658 0.20470 0.21180 Eigenvalues --- 0.21955 0.22096 0.22228 0.22902 0.23085 Eigenvalues --- 0.23814 0.24947 0.32624 0.33482 0.34056 Eigenvalues --- 0.34790 0.34938 0.34987 0.35077 0.35109 Eigenvalues --- 0.35153 0.35182 0.35202 0.35213 0.35232 Eigenvalues --- 0.35281 0.35312 0.35433 0.35811 0.37778 Eigenvalues --- 0.38527 0.41803 0.42252 0.42564 0.42669 Eigenvalues --- 0.44589 0.45614 0.46380 0.47580 0.48400 Eigenvalues --- 0.48806 0.57232 0.577171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.87410068D-05 EMin= 1.45084987D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02016906 RMS(Int)= 0.00009972 Iteration 2 RMS(Cart)= 0.00022014 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002247 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000192 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000205 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00001 0.00000 0.00004 0.00004 2.63325 R2 2.63687 -0.00002 0.00000 -0.00006 -0.00006 2.63681 R3 2.05398 -0.00002 0.00000 -0.00008 -0.00008 2.05390 R4 2.65996 -0.00008 0.00000 -0.00030 -0.00030 2.65966 R5 2.05555 -0.00001 0.00000 0.00001 0.00001 2.05556 R6 2.66287 -0.00003 0.00000 -0.00018 -0.00018 2.66269 R7 2.76905 0.00010 0.00000 0.00101 0.00101 2.77005 R8 2.62893 -0.00001 0.00000 -0.00003 -0.00003 2.62889 R9 2.05261 -0.00002 0.00000 -0.00009 -0.00009 2.05252 R10 2.64284 -0.00005 0.00000 -0.00015 -0.00015 2.64269 R11 2.05413 -0.00001 0.00000 0.00000 0.00000 2.05414 R12 2.05332 -0.00001 0.00000 -0.00001 -0.00001 2.05331 R13 2.55165 -0.00008 0.00000 -0.00136 -0.00136 2.55028 R14 2.06133 0.00002 0.00000 -0.00001 -0.00001 2.06131 R15 2.75679 0.00094 0.00000 0.00501 0.00501 2.76180 R16 2.06032 0.00008 0.00000 0.00008 0.00008 2.06041 R17 2.55166 -0.00008 0.00000 -0.00134 -0.00134 2.55032 R18 2.06035 0.00009 0.00000 0.00009 0.00009 2.06045 R19 2.76908 0.00010 0.00000 0.00097 0.00097 2.77005 R20 2.06132 0.00002 0.00000 0.00000 0.00000 2.06133 R21 2.66285 -0.00003 0.00000 -0.00029 -0.00029 2.66256 R22 2.65998 -0.00008 0.00000 -0.00043 -0.00043 2.65955 R23 2.62892 0.00000 0.00000 0.00007 0.00007 2.62898 R24 2.05258 -0.00002 0.00000 -0.00003 -0.00003 2.05255 R25 2.64291 -0.00005 0.00000 -0.00006 -0.00006 2.64285 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63687 -0.00003 0.00000 -0.00017 -0.00017 2.63670 R28 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05330 R29 2.63315 0.00001 0.00000 0.00006 0.00006 2.63322 R30 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R31 2.05554 -0.00001 0.00000 0.00001 0.00001 2.05555 A1 2.09599 0.00001 0.00000 -0.00006 -0.00006 2.09593 A2 2.08979 0.00000 0.00000 0.00001 0.00001 2.08981 A3 2.09740 0.00000 0.00000 0.00005 0.00005 2.09745 A4 2.11756 -0.00001 0.00000 -0.00001 -0.00001 2.11755 A5 2.08908 0.00001 0.00000 0.00016 0.00016 2.08924 A6 2.07654 0.00000 0.00000 -0.00014 -0.00014 2.07639 A7 2.05549 0.00001 0.00000 0.00007 0.00007 2.05556 A8 2.07311 -0.00002 0.00000 -0.00047 -0.00047 2.07265 A9 2.15458 0.00001 0.00000 0.00040 0.00040 2.15498 A10 2.11062 0.00001 0.00000 0.00002 0.00002 2.11064 A11 2.09214 -0.00001 0.00000 -0.00005 -0.00005 2.09209 A12 2.08037 0.00000 0.00000 0.00003 0.00003 2.08041 A13 2.10283 -0.00001 0.00000 -0.00007 -0.00007 2.10276 A14 2.08658 0.00001 0.00000 0.00013 0.00013 2.08671 A15 2.09377 0.00000 0.00000 -0.00006 -0.00006 2.09371 A16 2.08386 -0.00001 0.00000 0.00005 0.00005 2.08392 A17 2.10048 0.00001 0.00000 0.00031 0.00031 2.10079 A18 2.09884 0.00000 0.00000 -0.00036 -0.00036 2.09848 A19 2.22553 -0.00009 0.00000 -0.00013 -0.00013 2.22540 A20 2.00345 0.00000 0.00000 -0.00037 -0.00037 2.00308 A21 2.05420 0.00010 0.00000 0.00049 0.00049 2.05469 A22 2.15616 0.00055 0.00000 0.00169 0.00158 2.15773 A23 2.07729 0.00105 0.00000 0.00425 0.00414 2.08144 A24 2.02936 -0.00064 0.00000 -0.00079 -0.00090 2.02846 A25 2.15589 0.00052 0.00000 0.00158 0.00148 2.15737 A26 2.02964 -0.00064 0.00000 -0.00064 -0.00075 2.02889 A27 2.07727 0.00107 0.00000 0.00410 0.00400 2.08127 A28 2.22547 -0.00003 0.00000 -0.00018 -0.00018 2.22528 A29 2.05425 0.00007 0.00000 0.00061 0.00061 2.05485 A30 2.00347 -0.00003 0.00000 -0.00043 -0.00043 2.00304 A31 2.15464 0.00006 0.00000 0.00026 0.00026 2.15490 A32 2.07300 -0.00006 0.00000 -0.00037 -0.00037 2.07264 A33 2.05554 0.00000 0.00000 0.00010 0.00010 2.05564 A34 2.11051 0.00001 0.00000 -0.00001 -0.00001 2.11049 A35 2.09197 0.00001 0.00000 0.00037 0.00037 2.09233 A36 2.08066 -0.00002 0.00000 -0.00035 -0.00035 2.08031 A37 2.10288 -0.00001 0.00000 -0.00005 -0.00005 2.10284 A38 2.08660 0.00001 0.00000 0.00016 0.00016 2.08677 A39 2.09369 0.00000 0.00000 -0.00012 -0.00012 2.09358 A40 2.08390 -0.00001 0.00000 -0.00004 -0.00004 2.08386 A41 2.09875 0.00000 0.00000 -0.00038 -0.00038 2.09837 A42 2.10053 0.00001 0.00000 0.00041 0.00041 2.10095 A43 2.09589 0.00001 0.00000 -0.00001 -0.00001 2.09589 A44 2.09745 0.00000 0.00000 0.00022 0.00022 2.09767 A45 2.08984 -0.00001 0.00000 -0.00021 -0.00021 2.08963 A46 2.11763 0.00000 0.00000 0.00000 0.00000 2.11763 A47 2.07653 0.00000 0.00000 -0.00014 -0.00014 2.07638 A48 2.08902 0.00001 0.00000 0.00014 0.00014 2.08917 D1 0.00355 0.00000 0.00000 -0.00018 -0.00018 0.00337 D2 3.14132 0.00000 0.00000 0.00028 0.00028 -3.14158 D3 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D4 -0.00185 0.00000 0.00000 0.00046 0.00046 -0.00138 D5 0.00160 0.00000 0.00000 -0.00001 -0.00001 0.00158 D6 3.13934 0.00000 0.00000 -0.00002 -0.00002 3.13932 D7 -3.13841 0.00000 0.00000 -0.00020 -0.00020 -3.13861 D8 -0.00067 0.00000 0.00000 -0.00021 -0.00021 -0.00088 D9 -0.00741 0.00000 0.00000 0.00041 0.00041 -0.00699 D10 3.13214 -0.00001 0.00000 0.00035 0.00035 3.13249 D11 3.13798 0.00000 0.00000 -0.00005 -0.00005 3.13794 D12 -0.00566 -0.00001 0.00000 -0.00011 -0.00011 -0.00577 D13 0.00630 0.00000 0.00000 -0.00046 -0.00046 0.00585 D14 -3.12444 0.00001 0.00000 -0.00061 -0.00061 -3.12504 D15 -3.13314 0.00001 0.00000 -0.00039 -0.00039 -3.13353 D16 0.01931 0.00002 0.00000 -0.00054 -0.00054 0.01877 D17 -3.03304 -0.00003 0.00000 -0.00611 -0.00611 -3.03915 D18 0.11213 0.00006 0.00000 -0.00444 -0.00444 0.10769 D19 0.10638 -0.00004 0.00000 -0.00618 -0.00618 0.10020 D20 -3.03164 0.00005 0.00000 -0.00451 -0.00451 -3.03614 D21 -0.00138 0.00000 0.00000 0.00028 0.00028 -0.00110 D22 -3.13902 0.00000 0.00000 0.00030 0.00030 -3.13872 D23 3.12943 -0.00001 0.00000 0.00042 0.00042 3.12986 D24 -0.00821 -0.00001 0.00000 0.00045 0.00045 -0.00776 D25 -0.00267 0.00000 0.00000 -0.00003 -0.00003 -0.00270 D26 -3.14041 0.00000 0.00000 -0.00003 -0.00003 -3.14044 D27 3.13495 0.00000 0.00000 -0.00005 -0.00005 3.13490 D28 -0.00279 0.00000 0.00000 -0.00005 -0.00005 -0.00284 D29 3.01743 0.00257 0.00000 0.01497 0.01500 3.03243 D30 0.09965 -0.00251 0.00000 -0.01283 -0.01285 0.08680 D31 -0.12783 0.00248 0.00000 0.01326 0.01329 -0.11455 D32 -3.04561 -0.00260 0.00000 -0.01454 -0.01457 -3.06018 D33 -2.26195 -0.00962 0.00000 0.00000 0.00000 -2.26195 D34 0.66145 -0.00447 0.00000 0.02708 0.02706 0.68851 D35 0.66147 -0.00448 0.00000 0.02768 0.02767 0.68914 D36 -2.69832 0.00068 0.00000 0.05476 0.05473 -2.64359 D37 3.01693 0.00257 0.00000 0.01485 0.01488 3.03181 D38 -0.12769 0.00249 0.00000 0.01342 0.01345 -0.11424 D39 0.09914 -0.00251 0.00000 -0.01235 -0.01238 0.08676 D40 -3.04548 -0.00259 0.00000 -0.01379 -0.01381 -3.05929 D41 0.10654 -0.00002 0.00000 -0.00187 -0.00187 0.10466 D42 -3.03188 -0.00002 0.00000 -0.00176 -0.00176 -3.03364 D43 -3.03211 0.00006 0.00000 -0.00048 -0.00048 -3.03258 D44 0.11266 0.00006 0.00000 -0.00036 -0.00036 0.11230 D45 -3.13186 0.00001 0.00000 0.00005 0.00005 -3.13182 D46 0.02015 0.00002 0.00000 0.00019 0.00019 0.02034 D47 0.00658 0.00001 0.00000 -0.00007 -0.00007 0.00651 D48 -3.12459 0.00002 0.00000 0.00008 0.00008 -3.12451 D49 3.13092 -0.00001 0.00000 0.00000 0.00000 3.13092 D50 -0.00628 -0.00001 0.00000 -0.00034 -0.00034 -0.00662 D51 -0.00767 -0.00001 0.00000 0.00011 0.00011 -0.00757 D52 3.13831 -0.00001 0.00000 -0.00023 -0.00023 3.13807 D53 -0.00141 0.00000 0.00000 0.00001 0.00001 -0.00140 D54 -3.13901 0.00000 0.00000 0.00005 0.00005 -3.13896 D55 3.12982 -0.00001 0.00000 -0.00013 -0.00013 3.12969 D56 -0.00777 -0.00001 0.00000 -0.00009 -0.00009 -0.00786 D57 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00289 D58 -3.14042 0.00000 0.00000 -0.00011 -0.00011 -3.14053 D59 3.13468 0.00000 0.00000 -0.00003 -0.00003 3.13465 D60 -0.00285 0.00000 0.00000 -0.00015 -0.00015 -0.00299 D61 0.00184 0.00000 0.00000 0.00002 0.00002 0.00186 D62 -3.13824 0.00000 0.00000 -0.00013 -0.00013 -3.13837 D63 3.13936 0.00000 0.00000 0.00014 0.00014 3.13950 D64 -0.00072 0.00000 0.00000 -0.00001 -0.00001 -0.00073 D65 0.00356 0.00000 0.00000 -0.00009 -0.00009 0.00348 D66 3.14073 0.00001 0.00000 0.00026 0.00026 3.14099 D67 -3.13954 0.00000 0.00000 0.00006 0.00006 -3.13947 D68 -0.00236 0.00000 0.00000 0.00041 0.00041 -0.00196 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.080028 0.001800 NO RMS Displacement 0.020081 0.001200 NO Predicted change in Energy=-4.511845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166753 1.078412 -0.100074 2 6 0 1.915812 1.307602 1.251302 3 6 0 1.241002 0.358362 2.041518 4 6 0 0.817581 -0.832567 1.418800 5 6 0 1.066574 -1.061525 0.069400 6 6 0 1.743847 -0.109018 -0.698522 7 1 0 1.935255 -0.291507 -1.752411 8 1 0 0.727544 -1.987013 -0.388970 9 1 0 0.280145 -1.581684 1.992993 10 6 0 1.017231 0.652742 3.459961 11 6 0 0.494153 -0.166125 4.396515 12 6 0 0.428918 0.167338 5.817950 13 6 0 0.861850 -0.652926 6.798297 14 6 0 0.955502 -0.358968 8.231309 15 6 0 0.475282 0.830883 8.813396 16 6 0 0.602289 1.060310 10.179656 17 6 0 1.210307 0.109211 11.005261 18 6 0 1.687266 -1.077348 10.447228 19 6 0 1.558593 -1.306928 9.078870 20 1 0 1.933149 -2.233902 8.650354 21 1 0 2.159264 -1.826633 11.077381 22 1 0 1.306433 0.292265 12.071970 23 1 0 0.221689 1.985008 10.605850 24 1 0 -0.010470 1.578893 8.193494 25 1 0 1.180580 -1.657224 6.516060 26 1 0 0.177935 1.200461 6.059842 27 1 0 0.263591 -1.198651 4.132828 28 1 0 1.310587 1.656510 3.770183 29 1 0 2.248271 2.235465 1.711470 30 1 0 2.691744 1.828557 -0.685711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393455 0.000000 3 C 2.441700 1.407432 0.000000 4 C 2.789101 2.411325 1.409034 0.000000 5 C 2.412145 2.780442 2.436340 1.391151 0.000000 6 C 1.395342 2.416236 2.824732 2.421682 1.398453 7 H 2.158817 3.402914 3.911293 3.405660 2.160215 8 H 3.398767 3.867423 3.416386 2.146831 1.087002 9 H 3.875091 3.401982 2.165497 1.086145 2.142253 10 C 3.765162 2.472744 1.465849 2.532260 3.799612 11 C 4.956387 3.753045 2.525645 3.068475 4.455708 12 C 6.234832 4.936124 3.867481 4.528067 5.912913 13 C 7.231032 5.976927 4.877849 5.382678 6.744400 14 C 8.540792 7.240176 6.237755 6.830344 8.192844 15 C 9.075918 7.712824 6.831394 7.587114 8.965953 16 C 10.398111 9.027846 8.193289 8.965597 10.340939 17 C 11.188503 9.852593 8.967258 9.640613 10.999288 18 C 10.776028 9.502909 8.539109 9.073522 10.396386 19 C 9.503300 8.260399 7.238673 7.710434 9.026232 20 H 9.359272 8.202958 7.132715 7.450075 8.703919 21 H 11.548803 10.316711 9.341533 9.801861 11.088509 22 H 12.227707 10.885270 10.030883 10.723537 12.081058 23 H 10.918883 9.530819 8.776831 9.627861 11.000545 24 H 8.589182 7.209590 6.395521 7.238597 8.610037 25 H 7.226996 6.086743 4.907930 5.176282 6.475129 26 H 6.474168 5.114073 4.241010 5.107017 6.464646 27 H 5.169574 4.161049 2.784457 2.794078 4.144277 28 H 4.005759 2.613962 2.162941 3.459417 4.598158 29 H 2.151071 1.087756 2.155699 3.397845 3.868196 30 H 1.086878 2.150694 3.421097 3.875956 3.400579 6 7 8 9 10 6 C 0.000000 7 H 1.086565 0.000000 8 H 2.157675 2.488430 0.000000 9 H 3.399326 4.293250 2.457276 0.000000 10 C 4.289665 5.376170 4.676162 2.772715 0.000000 11 C 5.246370 6.316787 5.125521 2.797592 1.349551 12 C 6.653556 7.732397 6.576949 4.208504 2.478274 13 C 7.568094 8.625395 7.311267 4.928683 3.587952 14 C 8.968045 10.031906 8.775631 6.392787 4.877820 15 C 9.642057 10.725091 9.627446 7.237158 5.383746 16 C 11.000238 12.082154 10.999896 8.608447 6.744820 17 C 11.717970 12.784535 11.595504 9.216577 7.567315 18 C 11.187878 12.227439 10.916581 8.585362 7.229389 19 C 9.852243 10.885293 9.528544 7.205524 5.975410 20 H 9.589184 10.582553 9.122709 6.890447 6.009310 21 H 11.907756 12.923249 11.556502 9.279935 8.091763 22 H 12.784280 13.850983 12.680900 10.302947 8.624400 23 H 11.597014 12.682486 11.701235 9.322340 7.312425 24 H 9.219252 10.305594 9.323038 6.965624 4.931558 25 H 7.400298 8.414413 6.927730 4.612443 3.834367 26 H 7.059907 8.145271 7.214515 4.928492 2.786358 27 H 5.169177 6.184934 4.613396 2.173909 2.109118 28 H 4.824327 5.889315 5.560014 3.834855 1.090801 29 H 3.399868 4.299074 4.955177 4.303882 2.660393 30 H 2.157051 2.490942 4.301710 4.961956 4.623109 11 12 13 14 15 11 C 0.000000 12 C 1.461482 0.000000 13 C 2.478050 1.349572 0.000000 14 C 3.867257 2.525588 1.465846 0.000000 15 C 4.528049 3.068410 2.532143 1.408966 0.000000 16 C 5.912745 4.455551 3.799492 2.436220 1.391198 17 C 6.653135 5.246155 4.289618 2.824699 2.421847 18 C 6.234178 4.956098 3.765123 2.441689 2.789204 19 C 4.935475 3.752763 2.472688 1.407376 2.411281 20 H 4.943841 4.006393 2.660317 2.155637 3.397775 21 H 7.082645 5.884865 4.622925 3.420996 3.876057 22 H 7.731916 6.316518 5.376120 3.911257 3.405763 23 H 6.577040 5.125511 4.676106 3.416307 2.146906 24 H 4.209131 2.797992 2.772820 2.165604 1.086164 25 H 2.680864 2.093175 1.090808 2.162916 3.459173 26 H 2.175823 1.090342 2.109052 2.784188 2.794113 27 H 1.090321 2.175522 2.785759 4.240443 5.106030 28 H 2.093050 2.681104 3.834623 4.908144 5.178165 29 H 4.006749 4.944732 6.011720 7.135169 7.453436 30 H 5.885337 7.083617 8.094236 9.344145 9.805157 16 17 18 19 20 16 C 0.000000 17 C 1.398534 0.000000 18 C 2.412125 1.395282 0.000000 19 C 2.780299 2.416140 1.393438 0.000000 20 H 3.868047 3.399745 2.151008 1.087750 0.000000 21 H 3.400665 2.157130 1.086878 2.150569 2.471327 22 H 2.160223 1.086562 2.158856 3.402888 4.299040 23 H 1.086998 2.157663 3.398691 3.867276 4.955024 24 H 2.142252 3.399455 3.875209 3.402031 4.303927 25 H 4.597972 4.824323 4.005879 2.614115 2.335407 26 H 4.143982 5.168539 5.168719 4.160258 4.646115 27 H 6.463880 7.059540 6.474042 5.113911 4.926176 28 H 6.475993 7.399361 7.224873 6.084869 6.272078 29 H 8.706344 9.590249 9.359644 8.203828 8.259701 30 H 11.091088 11.909225 11.549702 10.318059 10.209856 21 22 23 24 25 21 H 0.000000 22 H 2.491236 0.000000 23 H 4.301761 2.488283 0.000000 24 H 4.962072 4.293276 2.457293 0.000000 25 H 4.668208 5.889353 5.559830 3.834689 0.000000 26 H 6.185844 6.184174 4.613418 2.175128 3.062645 27 H 7.225978 8.144957 7.213700 4.927359 2.594408 28 H 8.139268 8.413135 6.929643 4.617022 4.305529 29 H 10.209253 10.583149 9.125775 6.895624 6.275116 30 H 12.329408 12.924307 11.559629 9.284642 8.142469 26 27 28 29 30 26 H 0.000000 27 H 3.078385 0.000000 28 H 2.594883 3.062623 0.000000 29 H 4.926039 4.647051 2.335111 0.000000 30 H 7.226080 6.186941 4.668211 2.471583 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070962 0.1464850 0.1421307 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0025863522 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003397 -0.000148 0.000073 Rot= 1.000000 0.000003 0.000014 -0.000021 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.108040364 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015170 -0.000020039 -0.000033986 2 6 -0.000023469 -0.000007604 0.000036754 3 6 0.000009746 0.000024453 -0.000043391 4 6 -0.000014959 0.000031763 0.000072415 5 6 0.000003183 -0.000004438 -0.000000875 6 6 -0.000011083 -0.000002945 -0.000016669 7 1 0.000018179 0.000032764 -0.000002552 8 1 0.000008866 -0.000001956 0.000013358 9 1 -0.000011431 -0.000016781 0.000002251 10 6 -0.007608175 0.003526063 -0.001180543 11 6 0.007570160 -0.007106935 0.001962777 12 6 0.007795431 0.007076826 -0.001241197 13 6 -0.007713246 -0.003529627 0.000479738 14 6 -0.000010253 0.000027197 -0.000015535 15 6 -0.000023459 0.000031786 0.000031024 16 6 0.000017144 -0.000035096 0.000008197 17 6 -0.000022014 0.000065383 -0.000005373 18 6 0.000033769 -0.000030606 0.000009688 19 6 -0.000000236 -0.000022848 -0.000020643 20 1 0.000010282 0.000007497 0.000026185 21 1 -0.000005480 0.000007283 0.000022188 22 1 0.000016093 -0.000041455 0.000005635 23 1 -0.000000766 0.000005871 -0.000015289 24 1 0.000006642 -0.000023279 -0.000028342 25 1 0.000013799 0.000008522 -0.000014228 26 1 -0.000053646 0.000022471 -0.000056517 27 1 -0.000040478 -0.000018609 0.000035481 28 1 0.000016014 -0.000005038 -0.000001092 29 1 0.000010526 -0.000006595 -0.000021593 30 1 -0.000006308 0.000005973 -0.000007868 ------------------------------------------------------------------- Cartesian Forces: Max 0.007795431 RMS 0.002022094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008883107 RMS 0.001041923 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.62D-05 DEPred=-4.51D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 9.9379D-01 2.3655D-01 Trust test= 1.02D+00 RLast= 7.89D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00211 0.01254 0.01732 0.01821 Eigenvalues --- 0.01972 0.02050 0.02069 0.02088 0.02105 Eigenvalues --- 0.02145 0.02160 0.02169 0.02224 0.02315 Eigenvalues --- 0.02353 0.02387 0.02464 0.02547 0.02587 Eigenvalues --- 0.02621 0.02729 0.02739 0.02767 0.02824 Eigenvalues --- 0.02981 0.11978 0.12098 0.12242 0.12924 Eigenvalues --- 0.13463 0.14223 0.14400 0.14785 0.15260 Eigenvalues --- 0.15487 0.15773 0.15875 0.15970 0.16000 Eigenvalues --- 0.16493 0.18258 0.19662 0.20472 0.21180 Eigenvalues --- 0.21956 0.22096 0.22228 0.22909 0.23082 Eigenvalues --- 0.23815 0.24947 0.32628 0.33495 0.34058 Eigenvalues --- 0.34790 0.34937 0.34987 0.35077 0.35109 Eigenvalues --- 0.35153 0.35182 0.35203 0.35213 0.35232 Eigenvalues --- 0.35281 0.35305 0.35434 0.35822 0.37775 Eigenvalues --- 0.38518 0.41802 0.42252 0.42565 0.42670 Eigenvalues --- 0.44592 0.45614 0.46380 0.47580 0.48410 Eigenvalues --- 0.48809 0.57232 0.577041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.38652132D-07 EMin= 1.45027369D-03 Quartic linear search produced a step of 0.04766. Iteration 1 RMS(Cart)= 0.00310244 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00002 0.00000 0.00005 0.00005 2.63330 R2 2.63681 -0.00003 0.00000 -0.00005 -0.00005 2.63676 R3 2.05390 0.00001 0.00000 0.00002 0.00002 2.05392 R4 2.65966 0.00000 -0.00001 -0.00001 -0.00003 2.65963 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R6 2.66269 -0.00004 -0.00001 -0.00006 -0.00007 2.66262 R7 2.77005 0.00000 0.00005 -0.00003 0.00002 2.77007 R8 2.62889 0.00003 0.00000 0.00006 0.00006 2.62895 R9 2.05252 0.00002 0.00000 0.00004 0.00004 2.05255 R10 2.64269 0.00003 -0.00001 0.00007 0.00006 2.64275 R11 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05412 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.55028 0.00004 -0.00007 0.00009 0.00002 2.55031 R14 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R15 2.76180 0.00002 0.00024 -0.00001 0.00023 2.76203 R16 2.06041 0.00002 0.00000 0.00004 0.00004 2.06045 R17 2.55032 0.00003 -0.00006 0.00006 0.00000 2.55032 R18 2.06045 0.00002 0.00000 0.00006 0.00006 2.06051 R19 2.77005 0.00002 0.00005 0.00001 0.00006 2.77010 R20 2.06133 0.00000 0.00000 0.00000 0.00000 2.06132 R21 2.66256 -0.00001 -0.00001 0.00000 -0.00001 2.66255 R22 2.65955 0.00005 -0.00002 0.00010 0.00008 2.65963 R23 2.62898 0.00000 0.00000 0.00001 0.00001 2.62899 R24 2.05255 0.00000 0.00000 -0.00001 -0.00001 2.05254 R25 2.64285 0.00000 0.00000 -0.00003 -0.00003 2.64282 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63670 0.00001 -0.00001 0.00006 0.00005 2.63675 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63322 0.00002 0.00000 0.00004 0.00004 2.63326 R30 2.05390 0.00001 0.00000 0.00002 0.00001 2.05392 R31 2.05555 -0.00001 0.00000 -0.00004 -0.00004 2.05551 A1 2.09593 0.00000 0.00000 -0.00001 -0.00001 2.09592 A2 2.08981 0.00000 0.00000 0.00000 0.00001 2.08981 A3 2.09745 0.00000 0.00000 0.00000 0.00001 2.09746 A4 2.11755 0.00001 0.00000 0.00001 0.00001 2.11756 A5 2.08924 -0.00002 0.00001 -0.00014 -0.00014 2.08910 A6 2.07639 0.00002 -0.00001 0.00013 0.00012 2.07651 A7 2.05556 0.00001 0.00000 0.00005 0.00005 2.05561 A8 2.07265 0.00005 -0.00002 0.00024 0.00022 2.07287 A9 2.15498 -0.00006 0.00002 -0.00029 -0.00027 2.15471 A10 2.11064 -0.00001 0.00000 -0.00007 -0.00007 2.11057 A11 2.09209 0.00002 0.00000 0.00011 0.00011 2.09219 A12 2.08041 0.00000 0.00000 -0.00003 -0.00003 2.08038 A13 2.10276 0.00001 0.00000 0.00006 0.00006 2.10281 A14 2.08671 -0.00001 0.00001 -0.00009 -0.00009 2.08662 A15 2.09371 0.00000 0.00000 0.00004 0.00003 2.09374 A16 2.08392 -0.00001 0.00000 -0.00004 -0.00004 2.08388 A17 2.10079 -0.00003 0.00001 -0.00025 -0.00023 2.10055 A18 2.09848 0.00004 -0.00002 0.00029 0.00027 2.09875 A19 2.22540 -0.00001 -0.00001 0.00000 -0.00001 2.22539 A20 2.00308 0.00000 -0.00002 0.00004 0.00003 2.00311 A21 2.05469 0.00001 0.00002 -0.00004 -0.00001 2.05468 A22 2.15773 0.00021 0.00008 -0.00015 -0.00008 2.15765 A23 2.08144 0.00076 0.00020 0.00028 0.00048 2.08191 A24 2.02846 -0.00026 -0.00004 -0.00016 -0.00021 2.02825 A25 2.15737 0.00022 0.00007 -0.00007 -0.00001 2.15736 A26 2.02889 -0.00028 -0.00004 -0.00029 -0.00033 2.02856 A27 2.08127 0.00078 0.00019 0.00040 0.00059 2.08185 A28 2.22528 0.00001 -0.00001 -0.00002 -0.00003 2.22525 A29 2.05485 -0.00002 0.00003 -0.00016 -0.00013 2.05473 A30 2.00304 0.00001 -0.00002 0.00018 0.00016 2.00320 A31 2.15490 -0.00002 0.00001 -0.00021 -0.00020 2.15470 A32 2.07264 0.00003 -0.00002 0.00018 0.00017 2.07281 A33 2.05564 0.00000 0.00000 0.00003 0.00004 2.05568 A34 2.11049 0.00000 0.00000 0.00001 0.00001 2.11050 A35 2.09233 -0.00004 0.00002 -0.00033 -0.00032 2.09202 A36 2.08031 0.00004 -0.00002 0.00033 0.00031 2.08062 A37 2.10284 0.00001 0.00000 -0.00001 -0.00001 2.10282 A38 2.08677 -0.00002 0.00001 -0.00012 -0.00011 2.08666 A39 2.09358 0.00001 -0.00001 0.00013 0.00012 2.09370 A40 2.08386 0.00000 0.00000 0.00003 0.00003 2.08389 A41 2.09837 0.00004 -0.00002 0.00036 0.00034 2.09871 A42 2.10095 -0.00005 0.00002 -0.00039 -0.00037 2.10058 A43 2.09589 -0.00001 0.00000 0.00000 0.00000 2.09589 A44 2.09767 -0.00002 0.00001 -0.00021 -0.00020 2.09747 A45 2.08963 0.00003 -0.00001 0.00021 0.00020 2.08983 A46 2.11763 0.00000 0.00000 -0.00006 -0.00006 2.11757 A47 2.07638 0.00003 -0.00001 0.00017 0.00016 2.07654 A48 2.08917 -0.00002 0.00001 -0.00011 -0.00010 2.08907 D1 0.00337 0.00000 -0.00001 -0.00008 -0.00009 0.00328 D2 -3.14158 -0.00001 0.00001 -0.00026 -0.00024 3.14136 D3 -3.13961 0.00000 0.00000 -0.00018 -0.00018 -3.13979 D4 -0.00138 -0.00001 0.00002 -0.00036 -0.00033 -0.00171 D5 0.00158 0.00000 0.00000 -0.00002 -0.00002 0.00156 D6 3.13932 0.00000 0.00000 0.00013 0.00013 3.13944 D7 -3.13861 0.00000 -0.00001 0.00008 0.00007 -3.13854 D8 -0.00088 0.00000 -0.00001 0.00023 0.00022 -0.00066 D9 -0.00699 0.00000 0.00002 0.00000 0.00002 -0.00697 D10 3.13249 0.00000 0.00002 -0.00024 -0.00022 3.13227 D11 3.13794 0.00000 0.00000 0.00018 0.00017 3.13811 D12 -0.00577 0.00000 -0.00001 -0.00006 -0.00007 -0.00583 D13 0.00585 0.00000 -0.00002 0.00018 0.00016 0.00600 D14 -3.12504 0.00000 -0.00003 0.00000 -0.00003 -3.12507 D15 -3.13353 0.00001 -0.00002 0.00043 0.00041 -3.13312 D16 0.01877 0.00000 -0.00003 0.00025 0.00022 0.01899 D17 -3.03915 0.00001 -0.00029 0.00069 0.00040 -3.03876 D18 0.10769 0.00000 -0.00021 0.00015 -0.00006 0.10762 D19 0.10020 0.00000 -0.00029 0.00044 0.00014 0.10034 D20 -3.03614 -0.00001 -0.00021 -0.00010 -0.00032 -3.03646 D21 -0.00110 -0.00001 0.00001 -0.00028 -0.00027 -0.00137 D22 -3.13872 -0.00001 0.00001 -0.00037 -0.00035 -3.13908 D23 3.12986 0.00000 0.00002 -0.00010 -0.00008 3.12978 D24 -0.00776 0.00000 0.00002 -0.00019 -0.00017 -0.00793 D25 -0.00270 0.00001 0.00000 0.00020 0.00020 -0.00251 D26 -3.14044 0.00000 0.00000 0.00005 0.00005 -3.14039 D27 3.13490 0.00001 0.00000 0.00029 0.00028 3.13518 D28 -0.00284 0.00000 0.00000 0.00014 0.00014 -0.00270 D29 3.03243 0.00222 0.00071 -0.00009 0.00063 3.03306 D30 0.08680 -0.00221 -0.00061 0.00010 -0.00052 0.08628 D31 -0.11455 0.00222 0.00063 0.00047 0.00110 -0.11344 D32 -3.06018 -0.00220 -0.00069 0.00065 -0.00005 -3.06022 D33 -2.26195 -0.00888 0.00000 0.00000 0.00000 -2.26195 D34 0.68851 -0.00446 0.00129 0.00030 0.00158 0.69009 D35 0.68914 -0.00448 0.00132 -0.00013 0.00119 0.69032 D36 -2.64359 -0.00005 0.00261 0.00016 0.00277 -2.64082 D37 3.03181 0.00222 0.00071 0.00017 0.00088 3.03269 D38 -0.11424 0.00223 0.00064 0.00124 0.00189 -0.11236 D39 0.08676 -0.00222 -0.00059 -0.00006 -0.00065 0.08611 D40 -3.05929 -0.00220 -0.00066 0.00101 0.00035 -3.05893 D41 0.10466 0.00001 -0.00009 0.00409 0.00400 0.10866 D42 -3.03364 0.00001 -0.00008 0.00401 0.00393 -3.02971 D43 -3.03258 0.00000 -0.00002 0.00304 0.00302 -3.02957 D44 0.11230 0.00000 -0.00002 0.00296 0.00295 0.11525 D45 -3.13182 0.00000 0.00000 0.00028 0.00029 -3.13153 D46 0.02034 0.00000 0.00001 0.00043 0.00044 0.02078 D47 0.00651 0.00000 0.00000 0.00036 0.00036 0.00687 D48 -3.12451 0.00000 0.00000 0.00050 0.00051 -3.12400 D49 3.13092 0.00000 0.00000 -0.00024 -0.00025 3.13068 D50 -0.00662 0.00000 -0.00002 0.00003 0.00001 -0.00661 D51 -0.00757 0.00000 0.00001 -0.00032 -0.00031 -0.00788 D52 3.13807 0.00000 -0.00001 -0.00004 -0.00005 3.13802 D53 -0.00140 0.00000 0.00000 -0.00020 -0.00020 -0.00160 D54 -3.13896 0.00000 0.00000 -0.00010 -0.00009 -3.13905 D55 3.12969 0.00000 -0.00001 -0.00034 -0.00035 3.12935 D56 -0.00786 0.00000 0.00000 -0.00024 -0.00025 -0.00811 D57 -0.00289 0.00000 0.00000 -0.00002 -0.00002 -0.00291 D58 -3.14053 0.00000 -0.00001 0.00024 0.00023 -3.14030 D59 3.13465 0.00000 0.00000 -0.00012 -0.00012 3.13453 D60 -0.00299 0.00000 -0.00001 0.00014 0.00013 -0.00286 D61 0.00186 0.00000 0.00000 0.00007 0.00007 0.00193 D62 -3.13837 0.00000 -0.00001 0.00029 0.00028 -3.13809 D63 3.13950 0.00000 0.00001 -0.00019 -0.00019 3.13932 D64 -0.00073 0.00000 0.00000 0.00003 0.00003 -0.00070 D65 0.00348 0.00000 0.00000 0.00011 0.00010 0.00358 D66 3.14099 0.00000 0.00001 -0.00017 -0.00016 3.14084 D67 -3.13947 0.00000 0.00000 -0.00011 -0.00011 -3.13958 D68 -0.00196 -0.00001 0.00002 -0.00039 -0.00037 -0.00233 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012160 0.001800 NO RMS Displacement 0.003102 0.001200 NO Predicted change in Energy=-3.327768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168507 1.076835 -0.100467 2 6 0 1.918479 1.306449 1.251032 3 6 0 1.241753 0.358680 2.041348 4 6 0 0.815441 -0.831222 1.418722 5 6 0 1.063713 -1.060680 0.069241 6 6 0 1.742821 -0.109592 -0.698873 7 1 0 1.933720 -0.292234 -1.752826 8 1 0 0.722719 -1.985516 -0.388971 9 1 0 0.276487 -1.579232 1.992969 10 6 0 1.019171 0.653021 3.459994 11 6 0 0.494881 -0.165152 4.396496 12 6 0 0.430269 0.168398 5.818064 13 6 0 0.862020 -0.652567 6.798345 14 6 0 0.955278 -0.359104 8.231515 15 6 0 0.471590 0.829063 8.814157 16 6 0 0.598546 1.058532 10.180419 17 6 0 1.209761 0.109042 11.005487 18 6 0 1.689976 -1.076001 10.446956 19 6 0 1.561414 -1.305629 9.078573 20 1 0 1.938668 -2.231349 8.649762 21 1 0 2.164220 -1.824018 11.076941 22 1 0 1.305813 0.291686 12.072273 23 1 0 0.215278 1.981986 10.606922 24 1 0 -0.016904 1.575435 8.194446 25 1 0 1.180853 -1.656707 6.515673 26 1 0 0.179360 1.201638 6.059681 27 1 0 0.261551 -1.197100 4.132892 28 1 0 1.315043 1.655943 3.770553 29 1 0 2.253361 2.233471 1.711104 30 1 0 2.694887 1.825924 -0.686225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.441719 1.407417 0.000000 4 C 2.789158 2.411317 1.408997 0.000000 5 C 2.412124 2.780388 2.436286 1.391182 0.000000 6 C 1.395316 2.416228 2.824740 2.421774 1.398484 7 H 2.158649 3.402820 3.911300 3.405844 2.160406 8 H 3.398754 3.867362 3.416300 2.146799 1.086994 9 H 3.875166 3.402024 2.165545 1.086164 2.142277 10 C 3.765299 2.472901 1.465857 2.532050 3.799469 11 C 4.956434 3.753157 2.525657 3.068151 4.455410 12 C 6.235041 4.936366 3.867596 4.527893 5.912770 13 C 7.231276 5.977167 4.878098 5.382791 6.744485 14 C 8.541415 7.240784 6.238225 6.830564 8.193087 15 C 9.078075 7.715066 6.832668 7.587308 8.966343 16 C 10.400083 9.029819 8.194388 8.965799 10.341342 17 C 11.189193 9.853195 8.967672 9.640833 10.999594 18 C 10.775520 9.502278 8.538938 9.073794 10.396606 19 C 9.502604 8.259591 7.238415 7.710698 9.026393 20 H 9.357533 8.201075 7.131976 7.450499 8.704100 21 H 11.547702 10.315459 9.341149 9.802349 11.088880 22 H 12.228504 10.885971 10.031354 10.723784 12.081403 23 H 10.921657 9.533620 8.778259 9.627946 11.000926 24 H 8.592451 7.213117 6.397291 7.238456 8.610215 25 H 7.226411 6.086118 4.907655 5.176279 6.474987 26 H 6.474543 5.114550 4.241021 5.106429 6.464173 27 H 5.169971 4.161525 2.784925 2.794170 4.144314 28 H 4.006066 2.614243 2.162964 3.459293 4.598144 29 H 2.150999 1.087742 2.155749 3.397859 3.868128 30 H 1.086886 2.150728 3.421119 3.876021 3.400580 6 7 8 9 10 6 C 0.000000 7 H 1.086563 0.000000 8 H 2.157716 2.488741 0.000000 9 H 3.399411 4.293457 2.457200 0.000000 10 C 4.289688 5.376189 4.675927 2.772489 0.000000 11 C 5.246258 6.316690 5.125069 2.797188 1.349564 12 C 6.653611 7.732459 6.576637 4.208231 2.478337 13 C 7.568283 8.625597 7.311202 4.928813 3.588014 14 C 8.968517 10.032392 8.775652 6.392880 4.878103 15 C 9.643383 10.726429 9.627175 7.236474 5.384969 16 C 11.001494 12.083443 10.999712 8.607895 6.745774 17 C 11.718532 12.785136 11.595606 9.216656 7.567477 18 C 11.187772 12.227362 10.916965 8.586098 7.228909 19 C 9.851998 10.885073 9.528906 7.206364 5.974845 20 H 9.588388 10.581779 9.123468 6.892096 6.008224 21 H 11.907419 12.922942 11.557298 9.281271 8.091028 22 H 12.784920 13.851664 12.681020 10.303020 8.624620 23 H 11.598667 12.684183 11.700779 9.321276 7.313752 24 H 9.221012 10.307345 9.322149 6.963930 4.933491 25 H 7.399935 8.414076 6.927634 4.612887 3.833817 26 H 7.059871 8.145226 7.213758 4.927557 2.786509 27 H 5.169409 6.185194 4.613191 2.173826 2.109438 28 H 4.824508 5.889472 5.559921 3.834679 1.090798 29 H 3.399792 4.298857 4.955102 4.303974 2.660764 30 H 2.157037 2.490703 4.301730 4.962039 4.623296 11 12 13 14 15 11 C 0.000000 12 C 1.461604 0.000000 13 C 2.478153 1.349572 0.000000 14 C 3.867422 2.525597 1.465876 0.000000 15 C 4.528216 3.068348 2.532027 1.408960 0.000000 16 C 5.912860 4.455423 3.799434 2.436222 1.391203 17 C 6.653195 5.245998 4.289641 2.824685 2.421829 18 C 6.234257 4.956010 3.765258 2.441700 2.789223 19 C 4.935588 3.752755 2.472869 1.407416 2.411336 20 H 4.944084 4.006566 2.660728 2.155757 3.397863 21 H 7.082858 5.884904 4.623246 3.421106 3.876084 22 H 7.732003 6.316400 5.376140 3.911244 3.405881 23 H 6.577064 5.125278 4.675938 3.416264 2.146842 24 H 4.209037 2.797661 2.772291 2.165399 1.086158 25 H 2.680710 2.093095 1.090805 2.163047 3.459066 26 H 2.175742 1.090375 2.109437 2.784749 2.794879 27 H 1.090342 2.175512 2.785986 4.240542 5.105261 28 H 2.093050 2.681029 3.834315 4.908159 5.180066 29 H 4.007116 4.945231 6.012077 7.135981 7.456570 30 H 5.885445 7.083902 8.094511 9.344874 9.807856 16 17 18 19 20 16 C 0.000000 17 C 1.398518 0.000000 18 C 2.412154 1.395310 0.000000 19 C 2.780366 2.416185 1.393459 0.000000 20 H 3.868095 3.399732 2.150950 1.087731 0.000000 21 H 3.400615 2.157040 1.086885 2.150715 2.471435 22 H 2.160414 1.086562 2.158658 3.402791 4.298814 23 H 1.086999 2.157723 3.398765 3.867343 4.955072 24 H 2.142442 3.399554 3.875223 3.401955 4.303857 25 H 4.598040 4.824639 4.006422 2.614678 2.336415 26 H 4.144476 5.168800 5.168925 4.160550 4.646406 27 H 6.463282 7.059580 6.474755 5.114800 4.927931 28 H 6.477395 7.399207 7.223465 6.083312 6.269500 29 H 8.709087 9.591030 9.358692 8.202660 8.257035 30 H 11.093579 11.910056 11.548971 10.317106 10.207546 21 22 23 24 25 21 H 0.000000 22 H 2.490733 0.000000 23 H 4.301739 2.488701 0.000000 24 H 4.962093 4.293616 2.457485 0.000000 25 H 4.669066 5.889623 5.559743 3.834012 0.000000 26 H 6.186046 6.184511 4.613852 2.176113 3.062851 27 H 7.227239 8.144982 7.212613 4.925516 2.594994 28 H 8.137231 8.413075 6.931935 4.620757 4.304340 29 H 10.207354 10.584054 9.129765 6.900786 6.274364 30 H 12.327845 12.925273 11.563217 9.288858 8.141766 26 27 28 29 30 26 H 0.000000 27 H 3.077859 0.000000 28 H 2.595433 3.062841 0.000000 29 H 4.927096 4.647708 2.335661 0.000000 30 H 7.226677 6.187382 4.668590 2.471483 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3076923 0.1464578 0.1421314 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9888709675 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000186 0.000013 -0.000017 Rot= 1.000000 0.000000 0.000007 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.108040703 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001159 -0.000001139 -0.000003378 2 6 -0.000011339 -0.000000290 0.000019855 3 6 0.000005914 0.000004787 -0.000011059 4 6 0.000003337 0.000006834 0.000001878 5 6 -0.000000185 -0.000003560 -0.000004136 6 6 -0.000006351 -0.000010892 -0.000000442 7 1 0.000001563 0.000004044 -0.000001444 8 1 0.000000805 -0.000000861 0.000000965 9 1 -0.000001056 -0.000001441 -0.000002029 10 6 -0.007566983 0.003506150 -0.001161010 11 6 0.007523896 -0.007077000 0.001993067 12 6 0.007707884 0.007036776 -0.001286138 13 6 -0.007652975 -0.003469755 0.000466237 14 6 -0.000000820 0.000006736 -0.000000202 15 6 0.000001407 -0.000001877 0.000005695 16 6 0.000004467 -0.000005790 0.000008031 17 6 -0.000006679 0.000014727 -0.000005737 18 6 0.000002559 -0.000006157 -0.000000954 19 6 -0.000000114 0.000000569 -0.000009203 20 1 0.000003638 -0.000001083 0.000006089 21 1 0.000002873 0.000001847 -0.000001191 22 1 0.000002271 -0.000002044 0.000000205 23 1 -0.000000573 0.000000846 -0.000001971 24 1 0.000000392 -0.000002717 -0.000006039 25 1 -0.000001013 0.000000345 -0.000001048 26 1 -0.000007102 -0.000002612 -0.000004551 27 1 -0.000003379 0.000003003 0.000003324 28 1 0.000000743 -0.000000032 -0.000000320 29 1 0.000001078 0.000000847 -0.000003610 30 1 -0.000003101 -0.000000261 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707884 RMS 0.002008244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008843864 RMS 0.001037286 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.39D-07 DEPred=-3.33D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.49D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00214 0.01241 0.01733 0.01818 Eigenvalues --- 0.01965 0.02050 0.02069 0.02088 0.02107 Eigenvalues --- 0.02145 0.02161 0.02169 0.02225 0.02316 Eigenvalues --- 0.02353 0.02387 0.02462 0.02547 0.02587 Eigenvalues --- 0.02621 0.02728 0.02744 0.02767 0.02827 Eigenvalues --- 0.02983 0.11826 0.11989 0.12238 0.12934 Eigenvalues --- 0.13446 0.14216 0.14367 0.14769 0.15227 Eigenvalues --- 0.15321 0.15744 0.15875 0.15967 0.16001 Eigenvalues --- 0.16480 0.18228 0.19660 0.20474 0.21182 Eigenvalues --- 0.21958 0.22108 0.22252 0.22991 0.23095 Eigenvalues --- 0.23773 0.24961 0.32644 0.33440 0.34062 Eigenvalues --- 0.34789 0.34941 0.34983 0.35077 0.35109 Eigenvalues --- 0.35153 0.35182 0.35201 0.35213 0.35232 Eigenvalues --- 0.35281 0.35322 0.35433 0.35849 0.37789 Eigenvalues --- 0.38533 0.41785 0.42248 0.42526 0.42707 Eigenvalues --- 0.44666 0.45610 0.46419 0.47582 0.48561 Eigenvalues --- 0.48804 0.57236 0.578301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.00312072D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06713 -0.06713 Iteration 1 RMS(Cart)= 0.00043435 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00001 0.00000 0.00002 0.00002 2.63332 R2 2.63676 0.00000 0.00000 0.00001 0.00001 2.63677 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65963 -0.00001 0.00000 -0.00003 -0.00003 2.65960 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66262 0.00000 0.00000 0.00000 0.00000 2.66262 R7 2.77007 0.00000 0.00000 0.00002 0.00002 2.77009 R8 2.62895 0.00000 0.00000 0.00000 0.00001 2.62896 R9 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R10 2.64275 0.00000 0.00000 -0.00001 -0.00001 2.64274 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.55031 0.00000 0.00000 -0.00002 -0.00002 2.55029 R14 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R15 2.76203 0.00000 0.00002 0.00002 0.00004 2.76207 R16 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 R17 2.55032 -0.00001 0.00000 -0.00002 -0.00002 2.55030 R18 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R19 2.77010 -0.00001 0.00000 -0.00001 0.00000 2.77010 R20 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R21 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66254 R22 2.65963 0.00000 0.00001 -0.00001 0.00000 2.65963 R23 2.62899 0.00000 0.00000 0.00000 0.00000 2.62899 R24 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R25 2.64282 -0.00001 0.00000 -0.00002 -0.00003 2.64279 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63675 0.00001 0.00000 0.00001 0.00002 2.63677 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63326 0.00000 0.00000 0.00000 0.00000 2.63325 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09592 0.00000 0.00000 0.00003 0.00003 2.09594 A2 2.08981 0.00000 0.00000 -0.00001 -0.00001 2.08981 A3 2.09746 0.00000 0.00000 -0.00002 -0.00002 2.09744 A4 2.11756 0.00000 0.00000 -0.00002 -0.00002 2.11754 A5 2.08910 0.00000 -0.00001 -0.00001 -0.00002 2.08908 A6 2.07651 0.00001 0.00001 0.00004 0.00004 2.07656 A7 2.05561 0.00000 0.00000 0.00000 0.00000 2.05560 A8 2.07287 0.00000 0.00001 -0.00001 0.00000 2.07287 A9 2.15471 0.00000 -0.00002 0.00002 0.00000 2.15471 A10 2.11057 0.00001 0.00000 0.00003 0.00003 2.11060 A11 2.09219 0.00000 0.00001 0.00000 0.00001 2.09220 A12 2.08038 -0.00001 0.00000 -0.00003 -0.00004 2.08034 A13 2.10281 0.00000 0.00000 -0.00002 -0.00002 2.10279 A14 2.08662 0.00000 -0.00001 0.00001 0.00000 2.08662 A15 2.09374 0.00000 0.00000 0.00002 0.00002 2.09376 A16 2.08388 0.00000 0.00000 -0.00001 -0.00001 2.08387 A17 2.10055 0.00000 -0.00002 -0.00002 -0.00004 2.10051 A18 2.09875 0.00001 0.00002 0.00003 0.00005 2.09880 A19 2.22539 0.00000 0.00000 0.00003 0.00003 2.22542 A20 2.00311 0.00000 0.00000 -0.00002 -0.00002 2.00309 A21 2.05468 0.00000 0.00000 -0.00001 -0.00001 2.05467 A22 2.15765 0.00022 -0.00001 0.00001 0.00001 2.15766 A23 2.08191 0.00071 0.00003 0.00002 0.00005 2.08196 A24 2.02825 -0.00022 -0.00001 -0.00001 -0.00002 2.02823 A25 2.15736 0.00022 0.00000 0.00002 0.00002 2.15738 A26 2.02856 -0.00022 -0.00002 -0.00002 -0.00004 2.02852 A27 2.08185 0.00071 0.00004 0.00002 0.00006 2.08192 A28 2.22525 -0.00001 0.00000 -0.00002 -0.00002 2.22523 A29 2.05473 0.00000 -0.00001 0.00000 -0.00001 2.05472 A30 2.00320 0.00001 0.00001 0.00001 0.00003 2.00323 A31 2.15470 -0.00001 -0.00001 -0.00001 -0.00002 2.15468 A32 2.07281 0.00000 0.00001 0.00000 0.00001 2.07282 A33 2.05568 0.00000 0.00000 0.00000 0.00001 2.05568 A34 2.11050 0.00000 0.00000 0.00001 0.00001 2.11051 A35 2.09202 -0.00001 -0.00002 -0.00003 -0.00005 2.09196 A36 2.08062 0.00001 0.00002 0.00002 0.00004 2.08066 A37 2.10282 0.00000 0.00000 -0.00001 -0.00002 2.10281 A38 2.08666 0.00000 -0.00001 0.00000 -0.00001 2.08664 A39 2.09370 0.00000 0.00001 0.00002 0.00003 2.09372 A40 2.08389 0.00000 0.00000 0.00000 0.00001 2.08389 A41 2.09871 0.00000 0.00002 0.00001 0.00003 2.09874 A42 2.10058 0.00000 -0.00002 -0.00001 -0.00004 2.10054 A43 2.09589 0.00000 0.00000 0.00001 0.00001 2.09590 A44 2.09747 0.00000 -0.00001 0.00000 -0.00001 2.09746 A45 2.08983 0.00000 0.00001 -0.00001 0.00000 2.08983 A46 2.11757 0.00000 0.00000 -0.00001 -0.00002 2.11755 A47 2.07654 0.00001 0.00001 0.00004 0.00005 2.07660 A48 2.08907 0.00000 -0.00001 -0.00003 -0.00003 2.08903 D1 0.00328 0.00000 -0.00001 -0.00002 -0.00003 0.00326 D2 3.14136 0.00000 -0.00002 -0.00003 -0.00005 3.14131 D3 -3.13979 0.00000 -0.00001 -0.00001 -0.00002 -3.13981 D4 -0.00171 0.00000 -0.00002 -0.00002 -0.00004 -0.00176 D5 0.00156 0.00000 0.00000 0.00001 0.00001 0.00157 D6 3.13944 0.00000 0.00001 0.00001 0.00002 3.13946 D7 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D8 -0.00066 0.00000 0.00001 0.00000 0.00001 -0.00065 D9 -0.00697 0.00000 0.00000 0.00001 0.00002 -0.00696 D10 3.13227 0.00000 -0.00001 0.00006 0.00004 3.13231 D11 3.13811 0.00000 0.00001 0.00003 0.00004 3.13815 D12 -0.00583 0.00000 0.00000 0.00007 0.00006 -0.00577 D13 0.00600 0.00000 0.00001 0.00000 0.00001 0.00601 D14 -3.12507 0.00000 0.00000 -0.00002 -0.00002 -3.12509 D15 -3.13312 0.00000 0.00003 -0.00004 -0.00002 -3.13314 D16 0.01899 0.00000 0.00001 -0.00006 -0.00005 0.01894 D17 -3.03876 0.00000 0.00003 -0.00052 -0.00049 -3.03925 D18 0.10762 0.00000 0.00000 -0.00044 -0.00044 0.10718 D19 0.10034 0.00000 0.00001 -0.00047 -0.00046 0.09988 D20 -3.03646 0.00000 -0.00002 -0.00039 -0.00041 -3.03688 D21 -0.00137 0.00000 -0.00002 -0.00001 -0.00003 -0.00140 D22 -3.13908 0.00000 -0.00002 -0.00002 -0.00004 -3.13912 D23 3.12978 0.00000 -0.00001 0.00001 0.00000 3.12978 D24 -0.00793 0.00000 -0.00001 0.00000 -0.00001 -0.00794 D25 -0.00251 0.00000 0.00001 0.00000 0.00002 -0.00249 D26 -3.14039 0.00000 0.00000 0.00000 0.00001 -3.14038 D27 3.13518 0.00000 0.00002 0.00001 0.00003 3.13521 D28 -0.00270 0.00000 0.00001 0.00001 0.00002 -0.00268 D29 3.03306 0.00220 0.00004 0.00015 0.00019 3.03325 D30 0.08628 -0.00220 -0.00003 -0.00001 -0.00005 0.08623 D31 -0.11344 0.00220 0.00007 0.00007 0.00014 -0.11330 D32 -3.06022 -0.00220 0.00000 -0.00010 -0.00010 -3.06032 D33 -2.26195 -0.00884 0.00000 0.00000 0.00000 -2.26195 D34 0.69009 -0.00447 0.00011 0.00015 0.00025 0.69035 D35 0.69032 -0.00447 0.00008 0.00015 0.00024 0.69056 D36 -2.64082 -0.00009 0.00019 0.00031 0.00049 -2.64033 D37 3.03269 0.00220 0.00006 0.00010 0.00016 3.03285 D38 -0.11236 0.00220 0.00013 -0.00005 0.00008 -0.11228 D39 0.08611 -0.00220 -0.00004 -0.00005 -0.00009 0.08601 D40 -3.05893 -0.00220 0.00002 -0.00020 -0.00018 -3.05911 D41 0.10866 0.00000 0.00027 -0.00059 -0.00032 0.10834 D42 -3.02971 0.00000 0.00026 -0.00062 -0.00035 -3.03006 D43 -3.02957 0.00000 0.00020 -0.00045 -0.00024 -3.02981 D44 0.11525 0.00000 0.00020 -0.00047 -0.00027 0.11498 D45 -3.13153 0.00000 0.00002 -0.00007 -0.00005 -3.13158 D46 0.02078 0.00000 0.00003 -0.00011 -0.00008 0.02070 D47 0.00687 0.00000 0.00002 -0.00005 -0.00003 0.00684 D48 -3.12400 0.00000 0.00003 -0.00009 -0.00005 -3.12406 D49 3.13068 0.00000 -0.00002 0.00007 0.00006 3.13073 D50 -0.00661 0.00000 0.00000 0.00004 0.00004 -0.00657 D51 -0.00788 0.00000 -0.00002 0.00005 0.00003 -0.00785 D52 3.13802 0.00000 0.00000 0.00002 0.00002 3.13804 D53 -0.00160 0.00000 -0.00001 0.00002 0.00001 -0.00159 D54 -3.13905 0.00000 -0.00001 -0.00001 -0.00001 -3.13907 D55 3.12935 0.00000 -0.00002 0.00006 0.00003 3.12938 D56 -0.00811 0.00000 -0.00002 0.00003 0.00001 -0.00810 D57 -0.00291 0.00000 0.00000 0.00001 0.00001 -0.00290 D58 -3.14030 0.00000 0.00002 -0.00002 0.00000 -3.14030 D59 3.13453 0.00000 -0.00001 0.00004 0.00003 3.13456 D60 -0.00286 0.00000 0.00001 0.00001 0.00002 -0.00284 D61 0.00193 0.00000 0.00000 -0.00001 -0.00001 0.00193 D62 -3.13809 0.00000 0.00002 -0.00005 -0.00003 -3.13812 D63 3.13932 0.00000 -0.00001 0.00002 0.00001 3.13932 D64 -0.00070 0.00000 0.00000 -0.00002 -0.00002 -0.00072 D65 0.00358 0.00000 0.00001 -0.00002 -0.00001 0.00356 D66 3.14084 0.00000 -0.00001 0.00001 0.00000 3.14084 D67 -3.13958 0.00000 -0.00001 0.00002 0.00001 -3.13957 D68 -0.00233 0.00000 -0.00002 0.00005 0.00002 -0.00230 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-5.884906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4074 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.409 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4659 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3496 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4616 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0903 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3496 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0904 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4659 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.409 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4074 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0871 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7375 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3275 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6967 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9755 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7666 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4557 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9267 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8738 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4824 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5546 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9627 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3975 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3528 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2493 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5054 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7697 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7243 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6242 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2848 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.2103 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6077 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.2279 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.2815 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.4976 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7272 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7749 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4551 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.763 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7816 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9226 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8638 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2108 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.483 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5566 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9601 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.398 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2473 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3543 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0856 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1762 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7382 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3277 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9772 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6947 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1881 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9866 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8968 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0982 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8769 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8253 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0379 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3996 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4657 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8004 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3343 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3439 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.0535 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5146 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.088 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.1079 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.1664 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.7493 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.9764 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0785 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8558 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.323 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4543 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1436 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9311 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6328 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1548 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 173.7815 -DE/DX = 0.0022 ! ! D30 D(3,10,11,27) 4.9435 -DE/DX = -0.0022 ! ! D31 D(28,10,11,12) -6.4999 -DE/DX = 0.0022 ! ! D32 D(28,10,11,27) -175.3378 -DE/DX = -0.0022 ! ! D33 D(10,11,12,13) -129.5999 -DE/DX = -0.0088 ! ! D34 D(10,11,12,26) 39.5395 -DE/DX = -0.0045 ! ! D35 D(27,11,12,13) 39.5526 -DE/DX = -0.0045 ! ! D36 D(27,11,12,26) -151.3079 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 173.7601 -DE/DX = 0.0022 ! ! D38 D(11,12,13,25) -6.4375 -DE/DX = 0.0022 ! ! D39 D(26,12,13,14) 4.9336 -DE/DX = -0.0022 ! ! D40 D(26,12,13,25) -175.264 -DE/DX = -0.0022 ! ! D41 D(12,13,14,15) 6.2259 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.5895 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.5815 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.6032 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4235 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.1907 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.3936 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.9923 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3745 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3788 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4513 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7953 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0915 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8543 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.2983 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4645 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1667 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9259 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5951 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1641 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1107 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7991 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8696 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0402 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.205 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9566 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8848 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01863539 RMS(Int)= 0.00368376 Iteration 2 RMS(Cart)= 0.00016252 RMS(Int)= 0.00368319 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00368319 Iteration 1 RMS(Cart)= 0.00944457 RMS(Int)= 0.00185913 Iteration 2 RMS(Cart)= 0.00477826 RMS(Int)= 0.00207797 Iteration 3 RMS(Cart)= 0.00241303 RMS(Int)= 0.00232582 Iteration 4 RMS(Cart)= 0.00121743 RMS(Int)= 0.00247529 Iteration 5 RMS(Cart)= 0.00061392 RMS(Int)= 0.00255565 Iteration 6 RMS(Cart)= 0.00030951 RMS(Int)= 0.00259730 Iteration 7 RMS(Cart)= 0.00015602 RMS(Int)= 0.00261857 Iteration 8 RMS(Cart)= 0.00007865 RMS(Int)= 0.00262936 Iteration 9 RMS(Cart)= 0.00003964 RMS(Int)= 0.00263481 Iteration 10 RMS(Cart)= 0.00001998 RMS(Int)= 0.00263756 Iteration 11 RMS(Cart)= 0.00001007 RMS(Int)= 0.00263895 Iteration 12 RMS(Cart)= 0.00000508 RMS(Int)= 0.00263965 Iteration 13 RMS(Cart)= 0.00000256 RMS(Int)= 0.00264001 Iteration 14 RMS(Cart)= 0.00000129 RMS(Int)= 0.00264018 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00264027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209884 1.061707 -0.071236 2 6 0 1.941334 1.292265 1.276567 3 6 0 1.233369 0.355334 2.052347 4 6 0 0.795168 -0.824497 1.418880 5 6 0 1.061953 -1.054890 0.073082 6 6 0 1.771974 -0.114737 -0.680467 7 1 0 1.977299 -0.297982 -1.731611 8 1 0 0.711307 -1.971811 -0.393690 9 1 0 0.232409 -1.563745 1.981581 10 6 0 0.992284 0.649893 3.467942 11 6 0 0.436204 -0.160565 4.392782 12 6 0 0.371491 0.164006 5.816445 13 6 0 0.835931 -0.649456 6.788039 14 6 0 0.947934 -0.355796 8.219834 15 6 0 0.451454 0.822229 8.812242 16 6 0 0.597157 1.052639 10.176484 17 6 0 1.240450 0.114188 10.989755 18 6 0 1.733833 -1.060811 10.421515 19 6 0 1.586494 -1.291407 9.055179 20 1 0 1.974174 -2.209255 8.618790 21 1 0 2.233040 -1.800234 11.042345 22 1 0 1.351100 0.297466 12.055025 23 1 0 0.203503 1.968116 10.610679 24 1 0 -0.061733 1.559727 8.201878 25 1 0 1.169385 -1.646889 6.498531 26 1 0 0.119923 1.195119 6.066316 27 1 0 0.202895 -1.190359 4.120878 28 1 0 1.302224 1.645996 3.786665 29 1 0 2.285953 2.211458 1.745101 30 1 0 2.760286 1.802290 -0.645678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393502 0.000000 3 C 2.441751 1.407441 0.000000 4 C 2.789200 2.411355 1.409008 0.000000 5 C 2.412168 2.780436 2.436310 1.391196 0.000000 6 C 1.395331 2.416261 2.824772 2.421811 1.398518 7 H 2.158633 3.402839 3.911341 3.405913 2.160482 8 H 3.398816 3.867418 3.416322 2.146805 1.087003 9 H 3.875238 3.402098 2.165594 1.086194 2.142300 10 C 3.765358 2.472946 1.465877 2.532061 3.799501 11 C 4.956546 3.753256 2.525720 3.068184 4.455467 12 C 6.233004 4.934356 3.866248 4.527164 5.911739 13 C 7.201769 5.947144 4.857400 5.372166 6.730981 14 C 8.505508 7.204992 6.214907 6.818797 8.177487 15 C 9.059007 7.695913 6.820965 7.582325 8.959308 16 C 10.373849 9.004041 8.178790 8.958710 10.331333 17 C 11.143748 9.809441 8.940664 9.627100 10.980545 18 C 10.715854 9.445110 8.502876 9.054522 10.370223 19 C 9.445486 8.204150 7.202507 7.691376 9.000508 20 H 9.288234 8.134492 7.088306 7.426057 8.671438 21 H 11.476189 10.247881 9.298703 9.779091 11.056750 22 H 12.180632 10.840349 10.003539 10.709596 12.061486 23 H 10.906441 9.518534 8.769649 9.624860 10.996202 24 H 8.593758 7.214135 6.398795 7.240709 8.612562 25 H 7.181989 6.041808 4.876633 5.159382 6.453558 26 H 6.485004 5.125297 4.249347 5.112090 6.470612 27 H 5.164652 4.156405 2.780264 2.790240 4.140168 28 H 4.006075 2.614226 2.162962 3.459313 4.598174 29 H 2.150998 1.087751 2.155813 3.397924 3.868184 30 H 1.086917 2.150775 3.421183 3.876093 3.400650 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 2.157773 2.488869 0.000000 9 H 3.399469 4.293553 2.457189 0.000000 10 C 4.289740 5.376250 4.675947 2.772520 0.000000 11 C 5.246355 6.316807 5.125096 2.797202 1.349591 12 C 6.651986 7.730795 6.575938 4.208402 2.477284 13 C 7.545905 8.602946 7.303519 4.929726 3.568725 14 C 8.941617 10.004708 8.767000 6.394287 4.857351 15 C 9.629808 10.712418 9.624104 7.238700 5.374360 16 C 10.982548 12.063652 10.994950 8.610165 6.732227 17 C 11.684563 12.749352 11.585086 9.218395 7.544948 18 C 11.142285 12.179476 10.901566 8.587182 7.199207 19 C 9.808250 10.839486 9.513676 7.207184 5.944657 20 H 9.534363 10.525387 9.103626 6.892240 5.972443 21 H 11.852333 12.864529 11.538111 9.282020 8.056934 22 H 12.749110 13.813690 12.670023 10.304846 8.601800 23 H 11.588286 12.673345 11.699446 9.323959 7.306065 24 H 9.222926 10.309361 9.324867 6.966684 4.934461 25 H 7.365366 8.378992 6.915065 4.613857 3.806710 26 H 7.068527 8.153948 7.218785 4.930420 2.794608 27 H 5.164484 6.180330 4.609824 2.171838 2.106178 28 H 4.824532 5.889494 5.559953 3.834745 1.090811 29 H 3.399814 4.298847 4.955167 4.304083 2.660873 30 H 2.157072 2.490675 4.301819 4.962141 4.623388 11 12 13 14 15 11 C 0.000000 12 C 1.461625 0.000000 13 C 2.477105 1.349600 0.000000 14 C 3.866046 2.525621 1.465884 0.000000 15 C 4.527443 3.068298 2.532010 1.408965 0.000000 16 C 5.911766 4.455394 3.799434 2.436230 1.391214 17 C 6.651493 5.246019 4.289663 2.824697 2.421859 18 C 6.232167 4.956090 3.765314 2.441738 2.789282 19 C 4.933550 3.752847 2.472928 1.407454 2.411387 20 H 4.941824 4.006757 2.660869 2.155840 3.397939 21 H 7.080524 5.885035 4.623346 3.421179 3.876173 22 H 7.730252 6.316434 5.376170 3.911265 3.405934 23 H 6.576297 5.125204 4.675920 3.416268 2.146838 24 H 4.209104 2.797501 2.772225 2.165405 1.086190 25 H 2.679719 2.093136 1.090816 2.163063 3.459078 26 H 2.176839 1.090375 2.106184 2.780033 2.790891 27 H 1.090340 2.176620 2.794111 4.248884 5.110888 28 H 2.093091 2.680031 3.807200 4.877056 5.163219 29 H 4.007278 4.942981 5.976505 7.092479 7.432350 30 H 5.885595 7.081620 8.060667 9.302648 9.784859 16 17 18 19 20 16 C 0.000000 17 C 1.398544 0.000000 18 C 2.412208 1.395331 0.000000 19 C 2.780407 2.416201 1.393469 0.000000 20 H 3.868145 3.399738 2.150931 1.087739 0.000000 21 H 3.400693 2.157085 1.086915 2.150757 2.471422 22 H 2.160471 1.086570 2.158647 3.402794 4.298789 23 H 1.087008 2.157778 3.398837 3.867394 4.955132 24 H 2.142509 3.399635 3.875315 3.402020 4.303947 25 H 4.598068 4.824680 4.006481 2.614727 2.336544 26 H 4.140234 5.163744 5.163496 4.155352 4.641459 27 H 6.469687 7.068227 6.485258 5.125610 4.940323 28 H 6.455926 7.364425 7.178741 6.038740 6.218031 29 H 8.676584 9.537046 9.289388 8.136126 8.178478 30 H 11.061659 11.855079 11.477531 10.249652 10.126245 21 22 23 24 25 21 H 0.000000 22 H 2.490720 0.000000 23 H 4.301839 2.488813 0.000000 24 H 4.962215 4.293733 2.457530 0.000000 25 H 4.669167 5.889666 5.559762 3.833983 0.000000 26 H 6.180475 6.179500 4.610396 2.174066 3.060260 27 H 7.238794 8.153692 7.217581 4.928241 2.606867 28 H 8.086273 8.377751 6.919402 4.621897 4.267898 29 H 10.125968 10.527671 9.110120 6.901185 6.223236 30 H 12.241979 12.866941 11.544272 9.289880 8.091200 26 27 28 29 30 26 H 0.000000 27 H 3.079305 0.000000 28 H 2.607285 3.060250 0.000000 29 H 4.939386 4.642823 2.335691 0.000000 30 H 7.238165 6.181930 4.668622 2.471484 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2671637 0.1471025 0.1431214 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.5078275617 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003151 -0.002938 -0.000139 Rot= 1.000000 0.000152 0.000000 0.000004 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106861651 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005163 -0.000020049 -0.000018656 2 6 -0.000028803 -0.000027969 0.000065355 3 6 -0.000065972 -0.000002573 -0.000182294 4 6 0.000021070 0.000009724 0.000015547 5 6 0.000029737 0.000009314 -0.000018319 6 6 -0.000018609 -0.000009212 0.000023390 7 1 -0.000006617 -0.000000042 0.000004020 8 1 0.000003210 0.000006333 -0.000000254 9 1 -0.000009954 0.000028002 -0.000014674 10 6 -0.007960089 0.003995614 -0.001038595 11 6 0.009000165 -0.008235484 0.001070389 12 6 0.009120064 0.008174526 -0.000231616 13 6 -0.008055255 -0.003943704 0.000306974 14 6 -0.000071597 0.000011090 0.000167046 15 6 0.000029152 -0.000030080 -0.000010754 16 6 0.000027311 -0.000010831 0.000027655 17 6 -0.000018317 0.000013042 -0.000022537 18 6 0.000005973 0.000027185 0.000019278 19 6 -0.000016927 0.000030586 -0.000075151 20 1 -0.000014899 0.000001643 0.000002572 21 1 -0.000006589 0.000016016 -0.000014388 22 1 -0.000004942 0.000000730 -0.000004732 23 1 0.000004175 -0.000006027 -0.000000355 24 1 -0.000021374 -0.000024460 0.000021442 25 1 -0.000087328 -0.000068421 0.000059497 26 1 -0.000870349 -0.000072139 -0.000194523 27 1 -0.000877285 0.000080386 0.000100962 28 1 -0.000082001 0.000062852 -0.000063492 29 1 -0.000013877 -0.000002472 -0.000004065 30 1 -0.000015235 -0.000013581 0.000010280 ------------------------------------------------------------------- Cartesian Forces: Max 0.009120064 RMS 0.002267352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009751104 RMS 0.001150188 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.00214 0.01243 0.01733 0.01819 Eigenvalues --- 0.01965 0.02050 0.02069 0.02088 0.02113 Eigenvalues --- 0.02145 0.02161 0.02169 0.02225 0.02316 Eigenvalues --- 0.02353 0.02387 0.02462 0.02547 0.02587 Eigenvalues --- 0.02621 0.02729 0.02744 0.02769 0.02827 Eigenvalues --- 0.02988 0.11821 0.11978 0.12224 0.12932 Eigenvalues --- 0.13443 0.14207 0.14363 0.14763 0.15226 Eigenvalues --- 0.15321 0.15744 0.15875 0.15967 0.16001 Eigenvalues --- 0.16475 0.18215 0.19658 0.20473 0.21182 Eigenvalues --- 0.21958 0.22108 0.22251 0.22990 0.23095 Eigenvalues --- 0.23773 0.24961 0.32642 0.33440 0.34062 Eigenvalues --- 0.34789 0.34941 0.34983 0.35077 0.35109 Eigenvalues --- 0.35153 0.35182 0.35201 0.35213 0.35232 Eigenvalues --- 0.35281 0.35322 0.35433 0.35848 0.37788 Eigenvalues --- 0.38533 0.41785 0.42248 0.42526 0.42707 Eigenvalues --- 0.44666 0.45610 0.46419 0.47582 0.48561 Eigenvalues --- 0.48804 0.57236 0.578291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04685150D-04 EMin= 1.46242771D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02390391 RMS(Int)= 0.00013128 Iteration 2 RMS(Cart)= 0.00030578 RMS(Int)= 0.00002834 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002834 Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000219 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000233 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00001 0.00000 0.00026 0.00026 2.63359 R2 2.63679 -0.00002 0.00000 -0.00006 -0.00006 2.63674 R3 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R4 2.65968 -0.00008 0.00000 -0.00058 -0.00058 2.65910 R5 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66264 -0.00003 0.00000 -0.00028 -0.00028 2.66236 R7 2.77011 0.00010 0.00000 0.00119 0.00119 2.77130 R8 2.62898 -0.00001 0.00000 0.00010 0.00010 2.62908 R9 2.05261 -0.00002 0.00000 -0.00006 -0.00006 2.05255 R10 2.64282 -0.00005 0.00000 -0.00017 -0.00017 2.64265 R11 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R12 2.05332 -0.00001 0.00000 0.00002 0.00002 2.05334 R13 2.55036 -0.00009 0.00000 -0.00146 -0.00146 2.54890 R14 2.06133 0.00002 0.00000 -0.00001 -0.00001 2.06133 R15 2.76207 0.00096 0.00000 0.00542 0.00542 2.76749 R16 2.06044 0.00009 0.00000 0.00006 0.00006 2.06051 R17 2.55037 -0.00009 0.00000 -0.00145 -0.00145 2.54892 R18 2.06051 0.00009 0.00000 0.00012 0.00012 2.06063 R19 2.77012 0.00010 0.00000 0.00103 0.00103 2.77115 R20 2.06134 0.00002 0.00000 -0.00002 -0.00002 2.06132 R21 2.66256 -0.00003 0.00000 -0.00039 -0.00039 2.66216 R22 2.65970 -0.00008 0.00000 -0.00036 -0.00036 2.65934 R23 2.62901 0.00000 0.00000 0.00007 0.00007 2.62908 R24 2.05260 -0.00002 0.00000 -0.00003 -0.00003 2.05257 R25 2.64287 -0.00006 0.00000 -0.00031 -0.00031 2.64256 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63679 -0.00002 0.00000 0.00003 0.00003 2.63682 R28 2.05332 -0.00001 0.00000 -0.00001 -0.00001 2.05331 R29 2.63328 0.00001 0.00000 0.00010 0.00010 2.63338 R30 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R31 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 A1 2.09592 0.00001 0.00000 0.00013 0.00013 2.09604 A2 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 A3 2.09745 0.00000 0.00000 -0.00011 -0.00011 2.09733 A4 2.11755 -0.00001 0.00000 -0.00018 -0.00018 2.11737 A5 2.08906 0.00001 0.00000 -0.00016 -0.00016 2.08890 A6 2.07657 0.00000 0.00000 0.00034 0.00034 2.07691 A7 2.05562 0.00001 0.00000 0.00015 0.00015 2.05577 A8 2.07288 -0.00002 0.00000 -0.00023 -0.00023 2.07265 A9 2.15469 0.00001 0.00000 0.00008 0.00008 2.15477 A10 2.11057 0.00001 0.00000 0.00014 0.00014 2.11071 A11 2.09221 -0.00001 0.00000 0.00012 0.00012 2.09233 A12 2.08035 0.00000 0.00000 -0.00025 -0.00025 2.08010 A13 2.10281 -0.00001 0.00000 -0.00017 -0.00017 2.10263 A14 2.08660 0.00001 0.00000 0.00006 0.00006 2.08666 A15 2.09377 0.00000 0.00000 0.00012 0.00012 2.09389 A16 2.08388 0.00000 0.00000 -0.00005 -0.00005 2.08383 A17 2.10049 0.00001 0.00000 -0.00028 -0.00028 2.10021 A18 2.09881 0.00000 0.00000 0.00033 0.00033 2.09914 A19 2.22542 -0.00009 0.00000 0.00001 0.00001 2.22544 A20 2.00307 0.00000 0.00000 -0.00049 -0.00049 2.00258 A21 2.05469 0.00009 0.00000 0.00047 0.00047 2.05516 A22 2.15600 0.00054 0.00000 0.00169 0.00155 2.15755 A23 2.07653 0.00106 0.00000 0.00452 0.00439 2.08093 A24 2.02991 -0.00063 0.00000 -0.00042 -0.00057 2.02935 A25 2.15572 0.00055 0.00000 0.00195 0.00181 2.15753 A26 2.03020 -0.00065 0.00000 -0.00065 -0.00079 2.02941 A27 2.07648 0.00108 0.00000 0.00449 0.00436 2.08084 A28 2.22524 -0.00006 0.00000 -0.00047 -0.00047 2.22477 A29 2.05474 0.00008 0.00000 0.00052 0.00052 2.05526 A30 2.00320 -0.00002 0.00000 -0.00006 -0.00006 2.00314 A31 2.15466 0.00004 0.00000 -0.00012 -0.00012 2.15454 A32 2.07283 -0.00004 0.00000 -0.00005 -0.00005 2.07278 A33 2.05570 0.00000 0.00000 0.00017 0.00017 2.05586 A34 2.11049 0.00001 0.00000 0.00012 0.00012 2.11061 A35 2.09198 0.00000 0.00000 -0.00037 -0.00037 2.09160 A36 2.08067 -0.00001 0.00000 0.00025 0.00025 2.08092 A37 2.10282 -0.00001 0.00000 -0.00017 -0.00017 2.10265 A38 2.08662 0.00001 0.00000 -0.00005 -0.00005 2.08658 A39 2.09374 0.00000 0.00000 0.00022 0.00022 2.09395 A40 2.08391 -0.00001 0.00000 0.00003 0.00003 2.08394 A41 2.09875 0.00000 0.00000 0.00024 0.00024 2.09899 A42 2.10052 0.00001 0.00000 -0.00027 -0.00027 2.10025 A43 2.09587 0.00001 0.00000 0.00006 0.00006 2.09593 A44 2.09747 0.00000 0.00000 -0.00007 -0.00007 2.09740 A45 2.08984 -0.00001 0.00000 0.00001 0.00001 2.08985 A46 2.11756 -0.00001 0.00000 -0.00020 -0.00020 2.11735 A47 2.07661 0.00000 0.00000 0.00045 0.00045 2.07706 A48 2.08901 0.00001 0.00000 -0.00024 -0.00024 2.08877 D1 0.00326 0.00000 0.00000 -0.00048 -0.00048 0.00278 D2 3.14131 0.00000 0.00000 -0.00041 -0.00041 3.14091 D3 -3.13981 0.00000 0.00000 -0.00034 -0.00034 -3.14015 D4 -0.00176 0.00000 0.00000 -0.00026 -0.00026 -0.00202 D5 0.00157 0.00000 0.00000 0.00009 0.00009 0.00166 D6 3.13946 0.00000 0.00000 0.00025 0.00025 3.13971 D7 -3.13854 0.00000 0.00000 -0.00005 -0.00005 -3.13859 D8 -0.00065 0.00000 0.00000 0.00010 0.00010 -0.00055 D9 -0.00696 0.00000 0.00000 0.00048 0.00048 -0.00648 D10 3.13231 -0.00001 0.00000 0.00043 0.00043 3.13274 D11 3.13815 0.00000 0.00000 0.00040 0.00040 3.13855 D12 -0.00577 -0.00001 0.00000 0.00035 0.00035 -0.00542 D13 0.00601 0.00000 0.00000 -0.00010 -0.00010 0.00592 D14 -3.12509 0.00001 0.00000 -0.00060 -0.00060 -3.12569 D15 -3.13314 0.00001 0.00000 -0.00004 -0.00004 -3.13318 D16 0.01894 0.00002 0.00000 -0.00055 -0.00055 0.01839 D17 -3.03925 -0.00004 0.00000 -0.00830 -0.00830 -3.04755 D18 0.10718 0.00005 0.00000 -0.00668 -0.00668 0.10050 D19 0.09988 -0.00004 0.00000 -0.00836 -0.00836 0.09152 D20 -3.03688 0.00005 0.00000 -0.00673 -0.00673 -3.04361 D21 -0.00140 0.00000 0.00000 -0.00028 -0.00028 -0.00168 D22 -3.13912 0.00000 0.00000 -0.00040 -0.00040 -3.13952 D23 3.12978 -0.00001 0.00000 0.00022 0.00022 3.13000 D24 -0.00794 -0.00001 0.00000 0.00010 0.00010 -0.00784 D25 -0.00249 0.00000 0.00000 0.00028 0.00028 -0.00221 D26 -3.14038 0.00000 0.00000 0.00013 0.00013 -3.14025 D27 3.13521 0.00000 0.00000 0.00041 0.00041 3.13562 D28 -0.00268 0.00000 0.00000 0.00025 0.00025 -0.00243 D29 3.01767 0.00263 0.00000 0.01773 0.01776 3.03543 D30 0.10181 -0.00254 0.00000 -0.01329 -0.01332 0.08848 D31 -0.12889 0.00253 0.00000 0.01606 0.01609 -0.11279 D32 -3.04475 -0.00263 0.00000 -0.01496 -0.01499 -3.05974 D33 -2.19912 -0.00975 0.00000 0.00000 0.00000 -2.19911 D34 0.72206 -0.00451 0.00000 0.03081 0.03080 0.75286 D35 0.72228 -0.00452 0.00000 0.03085 0.03083 0.75311 D36 -2.63973 0.00072 0.00000 0.06166 0.06163 -2.57810 D37 3.01726 0.00262 0.00000 0.01749 0.01752 3.03479 D38 -0.12786 0.00253 0.00000 0.01607 0.01611 -0.11175 D39 0.10159 -0.00254 0.00000 -0.01347 -0.01351 0.08808 D40 -3.04354 -0.00263 0.00000 -0.01489 -0.01492 -3.05846 D41 0.10834 -0.00003 0.00000 -0.00201 -0.00201 0.10633 D42 -3.03006 -0.00003 0.00000 -0.00225 -0.00225 -3.03231 D43 -3.02981 0.00006 0.00000 -0.00063 -0.00063 -3.03044 D44 0.11498 0.00006 0.00000 -0.00086 -0.00086 0.11411 D45 -3.13158 0.00001 0.00000 -0.00022 -0.00022 -3.13180 D46 0.02070 0.00002 0.00000 -0.00023 -0.00023 0.02047 D47 0.00684 0.00001 0.00000 0.00002 0.00002 0.00686 D48 -3.12406 0.00002 0.00000 0.00000 0.00000 -3.12406 D49 3.13073 -0.00001 0.00000 0.00034 0.00034 3.13107 D50 -0.00657 -0.00001 0.00000 0.00011 0.00011 -0.00646 D51 -0.00785 -0.00001 0.00000 0.00012 0.00012 -0.00773 D52 3.13804 -0.00001 0.00000 -0.00011 -0.00011 3.13792 D53 -0.00159 0.00000 0.00000 -0.00014 -0.00014 -0.00173 D54 -3.13907 0.00000 0.00000 -0.00019 -0.00019 -3.13926 D55 3.12938 -0.00001 0.00000 -0.00013 -0.00013 3.12925 D56 -0.00810 -0.00001 0.00000 -0.00018 -0.00018 -0.00827 D57 -0.00290 0.00000 0.00000 0.00013 0.00013 -0.00277 D58 -3.14030 0.00000 0.00000 0.00011 0.00011 -3.14019 D59 3.13456 0.00000 0.00000 0.00018 0.00018 3.13474 D60 -0.00284 0.00000 0.00000 0.00016 0.00016 -0.00268 D61 0.00193 0.00000 0.00000 0.00000 0.00000 0.00192 D62 -3.13812 0.00000 0.00000 -0.00013 -0.00013 -3.13824 D63 3.13932 0.00000 0.00000 0.00002 0.00002 3.13935 D64 -0.00072 0.00000 0.00000 -0.00010 -0.00010 -0.00082 D65 0.00356 0.00000 0.00000 -0.00012 -0.00012 0.00344 D66 3.14084 0.00001 0.00000 0.00011 0.00011 3.14094 D67 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D68 -0.00230 0.00000 0.00000 0.00023 0.00023 -0.00207 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.095874 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-5.330002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199476 1.060341 -0.087507 2 6 0 1.950556 1.287883 1.264709 3 6 0 1.246377 0.353255 2.046136 4 6 0 0.791848 -0.821202 1.414513 5 6 0 1.039336 -1.048888 0.064521 6 6 0 1.745583 -0.110873 -0.695049 7 1 0 1.935967 -0.291443 -1.749472 8 1 0 0.676594 -1.961935 -0.400566 9 1 0 0.231821 -1.558808 1.982011 10 6 0 1.025776 0.644761 3.466349 11 6 0 0.468465 -0.161211 4.393243 12 6 0 0.404592 0.165995 5.819286 13 6 0 0.866065 -0.645319 6.793021 14 6 0 0.958739 -0.354333 8.227299 15 6 0 0.445589 0.817908 8.816470 16 6 0 0.572865 1.046171 10.182953 17 6 0 1.213769 0.110920 11.001501 18 6 0 1.723574 -1.058564 10.436347 19 6 0 1.594769 -1.286848 9.067697 20 1 0 1.995185 -2.200502 8.634071 21 1 0 2.221272 -1.795417 11.061368 22 1 0 1.310124 0.292054 12.068520 23 1 0 0.166617 1.957417 10.614412 24 1 0 -0.066149 1.552510 8.201443 25 1 0 1.211742 -1.638998 6.504985 26 1 0 0.126504 1.190757 6.067461 27 1 0 0.203439 -1.183024 4.120163 28 1 0 1.352959 1.635279 3.785233 29 1 0 2.308016 2.202923 1.731715 30 1 0 2.747212 1.799191 -0.666637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393637 0.000000 3 C 2.441475 1.407133 0.000000 4 C 2.788850 2.411075 1.408862 0.000000 5 C 2.412029 2.780517 2.436323 1.391247 0.000000 6 C 1.395301 2.416440 2.824662 2.421659 1.398430 7 H 2.158445 3.402907 3.911241 3.405944 2.160612 8 H 3.398724 3.867484 3.416300 2.146873 1.086987 9 H 3.874855 3.401796 2.165507 1.086161 2.142163 10 C 3.765657 2.473064 1.466508 2.532548 3.800140 11 C 4.956380 3.752891 2.525616 3.068061 4.455524 12 C 6.237922 4.938908 3.870444 4.530624 5.915756 13 C 7.213108 5.956142 4.865666 5.381895 6.742818 14 C 8.525065 7.222066 6.228178 6.830803 8.192670 15 C 9.078309 7.714590 6.833344 7.589173 8.968504 16 C 10.398481 9.027266 8.193995 8.967752 10.343574 17 C 11.173142 9.835304 8.958702 9.641431 10.999686 18 C 10.745592 9.469756 8.521537 9.072923 10.394376 19 C 9.470625 8.224503 7.218978 7.709263 9.023431 20 H 9.313471 8.153423 7.105159 7.447987 8.699256 21 H 11.508833 10.273975 9.318886 9.800723 11.085347 22 H 12.212707 10.868494 10.022774 10.724542 12.081699 23 H 10.930157 9.541890 8.783768 9.630669 11.004531 24 H 8.607089 7.228790 6.406929 7.241069 8.613876 25 H 7.191871 6.047559 4.883811 5.172814 6.469740 26 H 6.495988 5.138388 4.257533 5.112787 6.471829 27 H 5.169268 4.160699 2.783786 2.792433 4.143060 28 H 4.005654 2.613589 2.163193 3.459691 4.598566 29 H 2.151010 1.087736 2.155739 3.397751 3.868250 30 H 1.086879 2.150859 3.420873 3.875706 3.400440 6 7 8 9 10 6 C 0.000000 7 H 1.086582 0.000000 8 H 2.157751 2.489199 0.000000 9 H 3.399212 4.293517 2.457032 0.000000 10 C 4.290261 5.376776 4.676518 2.772966 0.000000 11 C 5.246359 6.316920 5.125088 2.797020 1.348821 12 C 6.656687 7.735662 6.579410 4.210639 2.480201 13 C 7.558464 8.616502 7.315536 4.937868 3.571633 14 C 8.960285 10.024714 8.780891 6.401781 4.865113 15 C 9.644771 10.728048 9.629883 7.239082 5.384273 16 C 11.002043 12.084289 11.003196 8.611485 6.743814 17 C 11.710734 12.777745 11.601397 9.225151 7.556377 18 C 11.171687 12.211788 10.924785 8.599498 7.208960 19 C 9.834474 10.868229 9.536603 7.220702 5.952308 20 H 9.563542 10.557745 9.133469 6.911666 5.978346 21 H 11.886014 12.901976 11.566750 9.297776 8.066474 22 H 12.777350 13.844460 12.686998 10.311454 8.614093 23 H 11.604950 12.690690 11.702612 9.321290 7.318198 24 H 9.230211 10.316460 9.321885 6.960634 4.943422 25 H 7.379746 8.395027 6.933780 4.628604 3.805713 26 H 7.074405 8.159383 7.216470 4.925658 2.805813 27 H 5.168557 6.184593 4.611677 2.171109 2.108200 28 H 4.824534 5.889408 5.560425 3.835459 1.090808 29 H 3.399877 4.298714 4.955219 4.303934 2.661008 30 H 2.156945 2.490261 4.301665 4.961721 4.623594 11 12 13 14 15 11 C 0.000000 12 C 1.464494 0.000000 13 C 2.480198 1.348832 0.000000 14 C 3.870097 2.525143 1.466429 0.000000 15 C 4.530357 3.067537 2.532228 1.408756 0.000000 16 C 5.915185 4.454729 3.799835 2.436163 1.391251 17 C 6.655719 5.245297 4.289999 2.824481 2.421629 18 C 6.236958 4.955453 3.765623 2.441476 2.788978 19 C 4.938233 3.752259 2.473201 1.407262 2.411167 20 H 4.947141 4.006658 2.661386 2.155928 3.397840 21 H 7.085680 5.884462 4.623646 3.420915 3.875834 22 H 7.734579 6.315758 5.376499 3.911044 3.405844 23 H 6.578954 5.124359 4.676162 3.416132 2.146836 24 H 4.210111 2.796192 2.771846 2.164975 1.086174 25 H 2.682494 2.092768 1.090805 2.163502 3.459240 26 H 2.178936 1.090441 2.108213 2.782952 2.792469 27 H 1.090373 2.178838 2.805774 4.257438 5.110545 28 H 2.092697 2.682455 3.805914 4.883228 5.177331 29 H 4.007095 4.947761 5.984023 7.110044 7.455244 30 H 5.885427 7.086776 8.072227 9.324077 9.807635 16 17 18 19 20 16 C 0.000000 17 C 1.398381 0.000000 18 C 2.412105 1.395347 0.000000 19 C 2.780478 2.416301 1.393523 0.000000 20 H 3.868193 3.399707 2.150812 1.087717 0.000000 21 H 3.400512 2.157028 1.086880 2.150784 2.471231 22 H 2.160464 1.086565 2.158495 3.402777 4.298556 23 H 1.086998 2.157757 3.398818 3.867454 4.955170 24 H 2.142685 3.399514 3.874999 3.401617 4.303646 25 H 4.598450 4.825025 4.006804 2.614998 2.337109 26 H 4.142151 5.166520 5.166937 4.158815 4.645438 27 H 6.470178 7.074452 6.497729 5.140494 4.961954 28 H 6.471971 7.376826 7.185504 6.041666 6.215859 29 H 8.704726 9.565709 9.313941 8.154990 8.193323 30 H 11.090917 11.888950 11.510467 10.276625 10.152155 21 22 23 24 25 21 H 0.000000 22 H 2.490398 0.000000 23 H 4.301761 2.489070 0.000000 24 H 4.961863 4.293852 2.457753 0.000000 25 H 4.669502 5.889954 5.560025 3.833628 0.000000 26 H 6.184206 6.182340 4.611305 2.172984 3.062137 27 H 7.254448 8.159472 7.213806 4.920637 2.629062 28 H 8.091093 8.391599 6.938938 4.639356 4.258860 29 H 10.150699 10.559203 9.140469 6.922216 6.224652 30 H 12.277782 12.904298 11.573529 9.306916 8.100060 26 27 28 29 30 26 H 0.000000 27 H 3.071275 0.000000 28 H 2.628756 3.062092 0.000000 29 H 4.958041 4.647426 2.334800 0.000000 30 H 7.251647 6.186909 4.667971 2.471433 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2975408 0.1465224 0.1425667 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1212943649 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003680 -0.000198 0.000135 Rot= 1.000000 -0.000002 0.000011 -0.000054 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106916711 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003407 0.000005406 0.000024510 2 6 0.000064940 0.000004275 -0.000131948 3 6 -0.000054254 -0.000036059 0.000074384 4 6 -0.000007814 -0.000050126 -0.000028707 5 6 -0.000009752 0.000010245 0.000036800 6 6 0.000034186 0.000072968 0.000002314 7 1 -0.000017585 -0.000029225 0.000011159 8 1 -0.000004773 -0.000000128 -0.000003377 9 1 0.000007688 0.000004140 0.000018124 10 6 -0.007454181 0.003838653 -0.001222151 11 6 0.007472847 -0.007622743 0.002024449 12 6 0.007700221 0.007529952 -0.001344578 13 6 -0.007610313 -0.003728646 0.000483764 14 6 0.000019132 -0.000056937 0.000007957 15 6 -0.000007525 0.000005975 -0.000028410 16 6 -0.000029322 0.000049965 -0.000052510 17 6 0.000057823 -0.000099736 0.000037408 18 6 -0.000009619 0.000050770 0.000017045 19 6 0.000007896 0.000016064 0.000040391 20 1 -0.000008000 0.000005979 -0.000033544 21 1 0.000000530 -0.000004231 -0.000000016 22 1 -0.000011017 0.000025283 -0.000001007 23 1 -0.000000687 -0.000006231 0.000012378 24 1 -0.000007680 0.000017916 0.000045574 25 1 0.000024212 0.000003699 0.000010579 26 1 -0.000051444 0.000000723 -0.000056935 27 1 -0.000077533 -0.000008707 0.000036433 28 1 -0.000006422 -0.000005519 0.000002674 29 1 -0.000021856 -0.000000171 0.000014882 30 1 0.000003710 0.000006445 0.000002359 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700221 RMS 0.002054242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008879184 RMS 0.001041414 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.51D-05 DEPred=-5.33D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 9.9379D-01 2.6786D-01 Trust test= 1.03D+00 RLast= 8.93D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00215 0.01166 0.01733 0.01818 Eigenvalues --- 0.01966 0.02049 0.02069 0.02088 0.02107 Eigenvalues --- 0.02145 0.02162 0.02169 0.02225 0.02315 Eigenvalues --- 0.02355 0.02388 0.02463 0.02548 0.02587 Eigenvalues --- 0.02621 0.02727 0.02747 0.02768 0.02830 Eigenvalues --- 0.02984 0.11873 0.11994 0.12238 0.12932 Eigenvalues --- 0.13442 0.14244 0.14352 0.14768 0.15225 Eigenvalues --- 0.15329 0.15745 0.15875 0.15967 0.16001 Eigenvalues --- 0.16478 0.18276 0.19662 0.20470 0.21182 Eigenvalues --- 0.21959 0.22108 0.22251 0.23011 0.23095 Eigenvalues --- 0.23773 0.24959 0.32703 0.33424 0.34063 Eigenvalues --- 0.34790 0.34940 0.34984 0.35077 0.35109 Eigenvalues --- 0.35154 0.35182 0.35201 0.35213 0.35232 Eigenvalues --- 0.35281 0.35316 0.35432 0.35849 0.37835 Eigenvalues --- 0.38498 0.41786 0.42249 0.42527 0.42708 Eigenvalues --- 0.44679 0.45610 0.46419 0.47579 0.48570 Eigenvalues --- 0.48804 0.57236 0.578201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.46986139D-07 EMin= 1.46118142D-03 Quartic linear search produced a step of 0.06085. Iteration 1 RMS(Cart)= 0.00366740 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 -0.00005 0.00002 -0.00014 -0.00012 2.63347 R2 2.63674 -0.00002 0.00000 -0.00005 -0.00005 2.63668 R3 2.05390 0.00001 0.00000 0.00002 0.00001 2.05392 R4 2.65910 0.00008 -0.00004 0.00022 0.00018 2.65928 R5 2.05552 0.00000 0.00000 0.00001 0.00000 2.05553 R6 2.66236 0.00000 -0.00002 0.00001 -0.00001 2.66236 R7 2.77130 -0.00002 0.00007 -0.00011 -0.00004 2.77126 R8 2.62908 -0.00003 0.00001 -0.00008 -0.00007 2.62900 R9 2.05255 0.00000 0.00000 0.00001 0.00000 2.05255 R10 2.64265 0.00003 -0.00001 0.00009 0.00008 2.64273 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.05334 -0.00001 0.00000 -0.00003 -0.00003 2.05332 R13 2.54890 0.00003 -0.00009 0.00006 -0.00002 2.54888 R14 2.06133 -0.00001 0.00000 -0.00003 -0.00003 2.06130 R15 2.76749 0.00001 0.00033 -0.00007 0.00026 2.76775 R16 2.06051 0.00002 0.00000 0.00002 0.00003 2.06054 R17 2.54892 0.00004 -0.00009 0.00005 -0.00003 2.54889 R18 2.06063 0.00000 0.00001 0.00000 0.00001 2.06064 R19 2.77115 0.00004 0.00006 0.00004 0.00010 2.77125 R20 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R21 2.66216 0.00004 -0.00002 0.00009 0.00007 2.66223 R22 2.65934 0.00000 -0.00002 -0.00003 -0.00005 2.65929 R23 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R24 2.05257 -0.00001 0.00000 0.00000 0.00000 2.05257 R25 2.64256 0.00006 -0.00002 0.00018 0.00016 2.64272 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63682 -0.00004 0.00000 -0.00012 -0.00012 2.63670 R28 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R29 2.63338 0.00001 0.00001 0.00005 0.00005 2.63343 R30 2.05390 0.00000 0.00000 0.00001 0.00000 2.05391 R31 2.05549 0.00001 0.00000 0.00002 0.00002 2.05551 A1 2.09604 -0.00003 0.00001 -0.00016 -0.00016 2.09589 A2 2.08981 0.00001 0.00000 0.00003 0.00003 2.08983 A3 2.09733 0.00002 -0.00001 0.00014 0.00013 2.09746 A4 2.11737 0.00003 -0.00001 0.00014 0.00013 2.11750 A5 2.08890 0.00001 -0.00001 0.00011 0.00010 2.08899 A6 2.07691 -0.00004 0.00002 -0.00024 -0.00022 2.07669 A7 2.05577 -0.00001 0.00001 -0.00002 -0.00001 2.05575 A8 2.07265 0.00001 -0.00001 0.00001 0.00000 2.07265 A9 2.15477 0.00000 0.00000 0.00001 0.00001 2.15478 A10 2.11071 -0.00003 0.00001 -0.00013 -0.00012 2.11059 A11 2.09233 0.00000 0.00001 -0.00009 -0.00008 2.09225 A12 2.08010 0.00003 -0.00002 0.00021 0.00020 2.08030 A13 2.10263 0.00002 -0.00001 0.00010 0.00009 2.10272 A14 2.08666 -0.00001 0.00000 0.00000 0.00000 2.08666 A15 2.09389 -0.00001 0.00001 -0.00010 -0.00009 2.09380 A16 2.08383 0.00002 0.00000 0.00008 0.00008 2.08390 A17 2.10021 0.00003 -0.00002 0.00026 0.00024 2.10045 A18 2.09914 -0.00004 0.00002 -0.00034 -0.00032 2.09882 A19 2.22544 -0.00002 0.00000 -0.00011 -0.00011 2.22533 A20 2.00258 0.00002 -0.00003 0.00016 0.00013 2.00271 A21 2.05516 0.00001 0.00003 -0.00005 -0.00002 2.05514 A22 2.15755 0.00021 0.00009 -0.00013 -0.00005 2.15750 A23 2.08093 0.00077 0.00027 0.00031 0.00057 2.08149 A24 2.02935 -0.00026 -0.00003 -0.00012 -0.00016 2.02918 A25 2.15753 0.00020 0.00011 -0.00015 -0.00005 2.15748 A26 2.02941 -0.00027 -0.00005 -0.00014 -0.00020 2.02921 A27 2.08084 0.00078 0.00027 0.00028 0.00054 2.08138 A28 2.22477 0.00007 -0.00003 0.00017 0.00014 2.22491 A29 2.05526 -0.00002 0.00003 -0.00001 0.00002 2.05527 A30 2.00314 -0.00005 0.00000 -0.00015 -0.00015 2.00299 A31 2.15454 0.00005 -0.00001 0.00009 0.00008 2.15462 A32 2.07278 -0.00003 0.00000 -0.00004 -0.00005 2.07273 A33 2.05586 -0.00002 0.00001 -0.00005 -0.00004 2.05583 A34 2.11061 -0.00001 0.00001 -0.00007 -0.00006 2.11055 A35 2.09160 0.00006 -0.00002 0.00032 0.00029 2.09190 A36 2.08092 -0.00004 0.00002 -0.00025 -0.00023 2.08069 A37 2.10265 0.00001 -0.00001 0.00008 0.00007 2.10272 A38 2.08658 0.00001 0.00000 0.00009 0.00008 2.08666 A39 2.09395 -0.00002 0.00001 -0.00017 -0.00015 2.09380 A40 2.08394 -0.00001 0.00000 -0.00005 -0.00004 2.08389 A41 2.09899 -0.00002 0.00001 -0.00026 -0.00024 2.09875 A42 2.10025 0.00003 -0.00002 0.00030 0.00029 2.10053 A43 2.09593 0.00000 0.00000 -0.00003 -0.00003 2.09590 A44 2.09740 0.00000 0.00000 0.00012 0.00011 2.09752 A45 2.08985 0.00000 0.00000 -0.00008 -0.00008 2.08977 A46 2.11735 0.00003 -0.00001 0.00012 0.00010 2.11746 A47 2.07706 -0.00005 0.00003 -0.00027 -0.00024 2.07682 A48 2.08877 0.00002 -0.00001 0.00015 0.00014 2.08890 D1 0.00278 0.00000 -0.00003 0.00012 0.00009 0.00287 D2 3.14091 0.00001 -0.00002 0.00039 0.00036 3.14127 D3 -3.14015 0.00000 -0.00002 0.00005 0.00002 -3.14012 D4 -0.00202 0.00001 -0.00002 0.00031 0.00029 -0.00173 D5 0.00166 0.00000 0.00001 -0.00010 -0.00010 0.00157 D6 3.13971 0.00000 0.00001 -0.00007 -0.00005 3.13966 D7 -3.13859 0.00000 0.00000 -0.00002 -0.00003 -3.13862 D8 -0.00055 0.00000 0.00001 0.00001 0.00002 -0.00053 D9 -0.00648 0.00000 0.00003 0.00008 0.00011 -0.00638 D10 3.13274 0.00000 0.00003 -0.00011 -0.00009 3.13265 D11 3.13855 0.00000 0.00002 -0.00018 -0.00016 3.13839 D12 -0.00542 -0.00001 0.00002 -0.00037 -0.00035 -0.00577 D13 0.00592 -0.00001 -0.00001 -0.00030 -0.00031 0.00561 D14 -3.12569 0.00000 -0.00004 -0.00018 -0.00022 -3.12591 D15 -3.13318 0.00000 0.00000 -0.00011 -0.00011 -3.13329 D16 0.01839 0.00000 -0.00003 0.00001 -0.00002 0.01837 D17 -3.04755 0.00001 -0.00051 0.00104 0.00053 -3.04702 D18 0.10050 0.00000 -0.00041 0.00048 0.00007 0.10057 D19 0.09152 0.00000 -0.00051 0.00084 0.00033 0.09185 D20 -3.04361 0.00000 -0.00041 0.00028 -0.00013 -3.04374 D21 -0.00168 0.00001 -0.00002 0.00033 0.00031 -0.00136 D22 -3.13952 0.00001 -0.00002 0.00031 0.00028 -3.13924 D23 3.13000 0.00000 0.00001 0.00021 0.00022 3.13023 D24 -0.00784 0.00000 0.00001 0.00019 0.00019 -0.00765 D25 -0.00221 0.00000 0.00002 -0.00012 -0.00011 -0.00231 D26 -3.14025 0.00000 0.00001 -0.00016 -0.00015 -3.14040 D27 3.13562 0.00000 0.00002 -0.00010 -0.00007 3.13555 D28 -0.00243 0.00000 0.00002 -0.00013 -0.00012 -0.00255 D29 3.03543 0.00221 0.00108 -0.00032 0.00076 3.03619 D30 0.08848 -0.00223 -0.00081 -0.00066 -0.00147 0.08701 D31 -0.11279 0.00222 0.00098 0.00025 0.00123 -0.11156 D32 -3.05974 -0.00222 -0.00091 -0.00008 -0.00100 -3.06074 D33 -2.19911 -0.00888 0.00000 0.00000 0.00000 -2.19911 D34 0.75286 -0.00446 0.00187 -0.00003 0.00184 0.75470 D35 0.75311 -0.00446 0.00188 0.00037 0.00225 0.75535 D36 -2.57810 -0.00004 0.00375 0.00034 0.00409 -2.57401 D37 3.03479 0.00222 0.00107 -0.00002 0.00105 3.03584 D38 -0.11175 0.00223 0.00098 0.00122 0.00220 -0.10955 D39 0.08808 -0.00221 -0.00082 0.00006 -0.00076 0.08732 D40 -3.05846 -0.00220 -0.00091 0.00129 0.00038 -3.05808 D41 0.10633 0.00001 -0.00012 0.00455 0.00442 0.11075 D42 -3.03231 0.00002 -0.00014 0.00460 0.00446 -3.02784 D43 -3.03044 0.00000 -0.00004 0.00334 0.00330 -3.02714 D44 0.11411 0.00000 -0.00005 0.00340 0.00335 0.11746 D45 -3.13180 0.00000 -0.00001 0.00035 0.00034 -3.13146 D46 0.02047 0.00001 -0.00001 0.00068 0.00066 0.02113 D47 0.00686 0.00000 0.00000 0.00030 0.00030 0.00716 D48 -3.12406 0.00000 0.00000 0.00062 0.00062 -3.12344 D49 3.13107 0.00000 0.00002 -0.00037 -0.00035 3.13072 D50 -0.00646 0.00000 0.00001 -0.00029 -0.00028 -0.00674 D51 -0.00773 0.00000 0.00001 -0.00032 -0.00031 -0.00804 D52 3.13792 0.00000 -0.00001 -0.00023 -0.00024 3.13768 D53 -0.00173 0.00000 -0.00001 -0.00010 -0.00011 -0.00184 D54 -3.13926 0.00000 -0.00001 0.00019 0.00018 -3.13908 D55 3.12925 0.00000 -0.00001 -0.00042 -0.00042 3.12883 D56 -0.00827 0.00000 -0.00001 -0.00012 -0.00013 -0.00841 D57 -0.00277 0.00000 0.00001 -0.00009 -0.00008 -0.00284 D58 -3.14019 0.00000 0.00001 0.00007 0.00008 -3.14012 D59 3.13474 0.00000 0.00001 -0.00038 -0.00037 3.13437 D60 -0.00268 0.00000 0.00001 -0.00022 -0.00021 -0.00290 D61 0.00192 0.00000 0.00000 0.00007 0.00007 0.00199 D62 -3.13824 0.00000 -0.00001 0.00020 0.00019 -3.13806 D63 3.13935 0.00000 0.00000 -0.00009 -0.00009 3.13926 D64 -0.00082 0.00000 -0.00001 0.00004 0.00003 -0.00079 D65 0.00344 0.00000 -0.00001 0.00014 0.00013 0.00358 D66 3.14094 0.00000 0.00001 0.00005 0.00006 3.14101 D67 -3.13957 0.00000 0.00000 0.00001 0.00001 -3.13956 D68 -0.00207 0.00000 0.00001 -0.00007 -0.00006 -0.00213 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014548 0.001800 NO RMS Displacement 0.003667 0.001200 NO Predicted change in Energy=-4.902528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201760 1.058351 -0.087948 2 6 0 1.953746 1.286166 1.264322 3 6 0 1.247354 0.353165 2.045872 4 6 0 0.789754 -0.820084 1.414227 5 6 0 1.036136 -1.047924 0.064099 6 6 0 1.744586 -0.111541 -0.695510 7 1 0 1.934011 -0.292674 -1.749995 8 1 0 0.670842 -1.959857 -0.401185 9 1 0 0.228191 -1.556394 1.981892 10 6 0 1.028014 0.644971 3.466199 11 6 0 0.469424 -0.160029 4.393149 12 6 0 0.406027 0.167519 5.819275 13 6 0 0.866231 -0.644401 6.793080 14 6 0 0.958312 -0.354028 8.227576 15 6 0 0.441250 0.816009 8.817793 16 6 0 0.568583 1.043825 10.184346 17 6 0 1.213318 0.110302 11.002005 18 6 0 1.726787 -1.057010 10.435837 19 6 0 1.597905 -1.284856 9.067093 20 1 0 2.001103 -2.196836 8.632492 21 1 0 2.227332 -1.792652 11.060015 22 1 0 1.309481 0.291338 12.069063 23 1 0 0.159192 1.953198 10.616783 24 1 0 -0.073847 1.549156 8.203838 25 1 0 1.212323 -1.637885 6.504877 26 1 0 0.127772 1.192322 6.067113 27 1 0 0.200685 -1.180910 4.120150 28 1 0 1.357780 1.634555 3.785269 29 1 0 2.313374 2.200264 1.731511 30 1 0 2.751252 1.795939 -0.667040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393573 0.000000 3 C 2.441591 1.407231 0.000000 4 C 2.789052 2.411148 1.408859 0.000000 5 C 2.412093 2.780381 2.436204 1.391209 0.000000 6 C 1.395273 2.416252 2.824600 2.421720 1.398470 7 H 2.158554 3.402827 3.911165 3.405846 2.160444 8 H 3.398736 3.867353 3.416215 2.146845 1.086991 9 H 3.875062 3.401851 2.165457 1.086163 2.142253 10 C 3.765704 2.473130 1.466490 2.532537 3.800033 11 C 4.956377 3.752898 2.525520 3.067940 4.455356 12 C 6.238071 4.939069 3.870513 4.530679 5.915775 13 C 7.213291 5.956252 4.865838 5.382265 6.743211 14 C 8.525780 7.222744 6.228735 6.831350 8.193284 15 C 9.081319 7.717747 6.835419 7.590194 8.969688 16 C 10.401323 9.030184 8.195883 8.968726 10.344729 17 C 11.174206 9.836328 8.959490 9.642121 11.000485 18 C 10.744785 9.468826 8.521148 9.073235 10.394712 19 C 9.469426 8.223138 7.218278 7.709440 9.023615 20 H 9.310348 8.150059 7.103113 7.447561 8.698766 21 H 11.506779 10.271785 9.317707 9.800701 11.085294 22 H 12.213820 10.869552 10.023574 10.725245 12.082529 23 H 10.934538 9.546406 8.786622 9.632016 11.006131 24 H 8.612375 7.234444 6.410657 7.242784 8.615814 25 H 7.191247 6.046751 4.883466 5.173208 6.470141 26 H 6.496473 5.139045 4.257703 5.112469 6.471477 27 H 5.169786 4.161182 2.784157 2.792707 4.143334 28 H 4.005762 2.613757 2.163252 3.459732 4.598506 29 H 2.151013 1.087738 2.155690 3.397733 3.868117 30 H 1.086887 2.150824 3.420993 3.875915 3.400550 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 2.157736 2.488852 0.000000 9 H 3.399343 4.293459 2.457189 0.000000 10 C 4.290176 5.376681 4.676469 2.772886 0.000000 11 C 5.246221 6.316710 5.124996 2.796818 1.348808 12 C 6.656729 7.735655 6.579512 4.210583 2.480281 13 C 7.558732 8.616728 7.316150 4.938255 3.571665 14 C 8.960942 10.025352 8.781619 6.402135 4.865549 15 C 9.646863 10.730129 9.630560 7.239008 5.386381 16 C 11.004050 12.086319 11.003909 8.611461 6.745640 17 C 11.711674 12.778704 11.602266 9.225551 7.557021 18 C 11.171441 12.211537 10.925712 8.600254 7.208389 19 C 9.833951 10.867694 9.537471 7.221490 5.951387 20 H 9.561688 10.555869 9.134170 6.912588 5.976065 21 H 11.884929 12.900865 11.567615 9.298640 8.065135 22 H 12.778338 13.845485 12.687900 10.311853 8.614728 23 H 11.607954 12.693743 11.703393 9.321124 7.321008 24 H 9.233797 10.320011 9.322776 6.960481 4.947411 25 H 7.379607 8.394840 6.934736 4.629531 3.805124 26 H 7.074406 8.159344 7.215957 4.924892 2.806204 27 H 5.168922 6.184819 4.611971 2.171150 2.108546 28 H 4.824505 5.889432 5.560403 3.835401 1.090792 29 H 3.399764 4.298784 4.955090 4.303854 2.660870 30 H 2.157004 2.490578 4.301719 4.961936 4.623628 11 12 13 14 15 11 C 0.000000 12 C 1.464630 0.000000 13 C 2.480271 1.348814 0.000000 14 C 3.870333 2.525261 1.466483 0.000000 15 C 4.531106 3.068043 2.532364 1.408792 0.000000 16 C 5.915831 4.455130 3.799919 2.436151 1.391252 17 C 6.656082 5.245539 4.290115 2.824551 2.421754 18 C 6.236956 4.955454 3.765697 2.441547 2.789063 19 C 4.938062 3.752104 2.473188 1.407234 2.411148 20 H 4.946378 4.006075 2.661094 2.155762 3.397751 21 H 7.085394 5.884282 4.623614 3.420930 3.875921 22 H 7.734926 6.315964 5.376622 3.911117 3.405856 23 H 6.579939 5.125003 4.676337 3.416167 2.146886 24 H 4.211628 2.797381 2.772306 2.165185 1.086172 25 H 2.682416 2.092761 1.090803 2.163447 3.459152 26 H 2.178930 1.090446 2.108532 2.783630 2.793944 27 H 1.090389 2.178865 2.806305 4.257779 5.110128 28 H 2.092660 2.682389 3.805547 4.883454 5.180380 29 H 4.006925 4.947710 5.983797 7.110517 7.458981 30 H 5.885410 7.086897 8.072295 9.324761 9.811138 16 17 18 19 20 16 C 0.000000 17 C 1.398468 0.000000 18 C 2.412093 1.395283 0.000000 19 C 2.780380 2.416249 1.393551 0.000000 20 H 3.868107 3.399718 2.150931 1.087729 0.000000 21 H 3.400566 2.157041 1.086882 2.150762 2.471318 22 H 2.160399 1.086570 2.158614 3.402852 4.298764 23 H 1.086997 2.157740 3.398743 3.867354 4.955081 24 H 2.142542 3.399534 3.875075 3.401703 4.303675 25 H 4.598311 4.824968 4.006811 2.615005 2.336952 26 H 4.143425 5.167430 5.167407 4.159036 4.645098 27 H 6.469874 7.074785 6.498633 5.141524 4.963350 28 H 6.474564 7.377363 7.184061 6.039725 6.212004 29 H 8.708160 9.566614 9.312314 8.152834 8.188745 30 H 11.094245 11.890046 11.509244 10.274961 10.148215 21 22 23 24 25 21 H 0.000000 22 H 2.490711 0.000000 23 H 4.301750 2.488787 0.000000 24 H 4.961940 4.293677 2.457612 0.000000 25 H 4.669419 5.889949 5.559922 3.833789 0.000000 26 H 6.184440 6.183171 4.612962 2.175678 3.062346 27 H 7.255567 8.159789 7.213224 4.919872 2.630430 28 H 8.088497 8.392127 6.943178 4.645493 4.257498 29 H 10.147500 10.560150 9.146015 6.929198 6.223241 30 H 12.275027 12.905457 11.578780 9.313139 8.099126 26 27 28 29 30 26 H 0.000000 27 H 3.070539 0.000000 28 H 2.629696 3.062328 0.000000 29 H 4.958855 4.647729 2.334761 0.000000 30 H 7.252297 6.187423 4.668068 2.471490 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983109 0.1464824 0.1425619 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0983320933 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000409 -0.000090 -0.000063 Rot= 1.000000 0.000006 0.000013 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106917202 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003950 0.000001717 0.000001130 2 6 0.000000773 -0.000001400 -0.000014227 3 6 0.000004037 0.000003991 0.000006494 4 6 -0.000011855 -0.000007734 0.000002675 5 6 0.000007982 0.000004912 -0.000001676 6 6 0.000001457 0.000004004 -0.000000858 7 1 -0.000004364 -0.000005146 -0.000001428 8 1 0.000001422 -0.000001621 -0.000001415 9 1 0.000003728 -0.000000447 0.000002611 10 6 -0.007413030 0.003770869 -0.001198320 11 6 0.007353801 -0.007560763 0.002055018 12 6 0.007608201 0.007458038 -0.001369430 13 6 -0.007539254 -0.003667796 0.000504267 14 6 0.000007404 -0.000004257 0.000000236 15 6 -0.000003573 0.000004556 -0.000012144 16 6 -0.000003637 -0.000001537 -0.000005234 17 6 0.000001590 -0.000002382 0.000004471 18 6 0.000001632 0.000004519 -0.000008092 19 6 0.000004963 -0.000003362 0.000022494 20 1 0.000000073 0.000005763 -0.000007764 21 1 0.000001961 0.000002157 0.000004835 22 1 0.000001254 0.000000620 -0.000001773 23 1 0.000000555 0.000000665 0.000000542 24 1 -0.000001621 0.000000457 0.000002763 25 1 0.000001263 -0.000001216 -0.000001240 26 1 -0.000008395 -0.000000352 -0.000001998 27 1 -0.000004731 -0.000001812 0.000009986 28 1 -0.000000666 -0.000000531 0.000001670 29 1 -0.000005854 -0.000000536 0.000005788 30 1 -0.000001167 -0.000001375 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608201 RMS 0.002033079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008821718 RMS 0.001034557 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.91D-07 DEPred=-4.90D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.02D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00151 0.00215 0.01119 0.01736 0.01815 Eigenvalues --- 0.01971 0.02048 0.02069 0.02088 0.02107 Eigenvalues --- 0.02144 0.02161 0.02169 0.02226 0.02323 Eigenvalues --- 0.02356 0.02388 0.02465 0.02550 0.02588 Eigenvalues --- 0.02621 0.02728 0.02746 0.02769 0.02837 Eigenvalues --- 0.02991 0.11878 0.12040 0.12217 0.12862 Eigenvalues --- 0.13338 0.14201 0.14279 0.14753 0.15094 Eigenvalues --- 0.15303 0.15741 0.15884 0.15962 0.16002 Eigenvalues --- 0.16522 0.18278 0.19666 0.20489 0.21196 Eigenvalues --- 0.21954 0.22109 0.22269 0.22944 0.23126 Eigenvalues --- 0.23800 0.25217 0.32670 0.33470 0.34062 Eigenvalues --- 0.34797 0.34942 0.34997 0.35077 0.35111 Eigenvalues --- 0.35153 0.35182 0.35200 0.35214 0.35232 Eigenvalues --- 0.35283 0.35317 0.35432 0.35847 0.37885 Eigenvalues --- 0.38521 0.41779 0.42236 0.42530 0.42737 Eigenvalues --- 0.44637 0.45610 0.46395 0.47664 0.48541 Eigenvalues --- 0.48805 0.57264 0.577911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.97841594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04205 -0.04205 Iteration 1 RMS(Cart)= 0.00053411 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 0.00000 -0.00001 0.00000 -0.00001 2.63347 R2 2.63668 0.00000 0.00000 0.00000 0.00000 2.63668 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65928 0.00000 0.00001 0.00000 0.00001 2.65929 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66236 0.00000 0.00000 0.00001 0.00001 2.66236 R7 2.77126 0.00000 0.00000 0.00000 0.00000 2.77126 R8 2.62900 0.00000 0.00000 0.00001 0.00001 2.62901 R9 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R10 2.64273 0.00000 0.00000 -0.00001 0.00000 2.64272 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00001 0.00000 2.05332 R13 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R14 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R15 2.76775 0.00000 0.00001 0.00002 0.00003 2.76778 R16 2.06054 0.00000 0.00000 0.00000 0.00000 2.06053 R17 2.54889 0.00000 0.00000 0.00000 -0.00001 2.54888 R18 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R19 2.77125 0.00000 0.00000 0.00001 0.00001 2.77127 R20 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R21 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R22 2.65929 0.00001 0.00000 0.00002 0.00001 2.65930 R23 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R24 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R25 2.64272 0.00000 0.00001 0.00000 0.00001 2.64273 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63670 0.00000 -0.00001 0.00000 -0.00001 2.63670 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63343 0.00000 0.00000 -0.00001 -0.00001 2.63342 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09589 0.00000 -0.00001 -0.00001 -0.00001 2.09587 A2 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 A3 2.09746 0.00000 0.00001 0.00000 0.00001 2.09747 A4 2.11750 0.00000 0.00001 0.00001 0.00002 2.11752 A5 2.08899 0.00001 0.00000 0.00004 0.00004 2.08903 A6 2.07669 -0.00001 -0.00001 -0.00005 -0.00006 2.07663 A7 2.05575 0.00000 0.00000 0.00000 0.00000 2.05576 A8 2.07265 0.00000 0.00000 0.00001 0.00001 2.07266 A9 2.15478 0.00000 0.00000 -0.00001 -0.00001 2.15477 A10 2.11059 -0.00001 -0.00001 -0.00002 -0.00003 2.11056 A11 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A12 2.08030 0.00001 0.00001 0.00003 0.00004 2.08034 A13 2.10272 0.00001 0.00000 0.00002 0.00003 2.10274 A14 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A15 2.09380 0.00000 0.00000 -0.00002 -0.00002 2.09378 A16 2.08390 0.00000 0.00000 -0.00001 0.00000 2.08390 A17 2.10045 0.00001 0.00001 0.00004 0.00005 2.10050 A18 2.09882 -0.00001 -0.00001 -0.00003 -0.00004 2.09878 A19 2.22533 0.00000 0.00000 0.00001 0.00001 2.22534 A20 2.00271 0.00000 0.00001 0.00001 0.00002 2.00272 A21 2.05514 0.00000 0.00000 -0.00002 -0.00002 2.05511 A22 2.15750 0.00021 0.00000 -0.00001 -0.00001 2.15749 A23 2.08149 0.00071 0.00002 0.00009 0.00011 2.08161 A24 2.02918 -0.00022 -0.00001 -0.00005 -0.00006 2.02912 A25 2.15748 0.00021 0.00000 0.00001 0.00001 2.15749 A26 2.02921 -0.00021 -0.00001 -0.00002 -0.00002 2.02919 A27 2.08138 0.00070 0.00002 0.00004 0.00006 2.08144 A28 2.22491 -0.00001 0.00001 -0.00003 -0.00003 2.22488 A29 2.05527 0.00000 0.00000 0.00000 0.00000 2.05528 A30 2.00299 0.00001 -0.00001 0.00003 0.00002 2.00302 A31 2.15462 -0.00002 0.00000 -0.00005 -0.00005 2.15457 A32 2.07273 0.00001 0.00000 0.00004 0.00004 2.07277 A33 2.05583 0.00000 0.00000 0.00001 0.00001 2.05583 A34 2.11055 0.00000 0.00000 -0.00002 -0.00002 2.11053 A35 2.09190 0.00001 0.00001 0.00003 0.00004 2.09194 A36 2.08069 0.00000 -0.00001 -0.00002 -0.00003 2.08067 A37 2.10272 0.00000 0.00000 0.00001 0.00001 2.10273 A38 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A39 2.09380 0.00000 -0.00001 -0.00001 -0.00001 2.09379 A40 2.08389 0.00000 0.00000 0.00000 0.00000 2.08390 A41 2.09875 0.00000 -0.00001 0.00002 0.00001 2.09875 A42 2.10053 0.00000 0.00001 -0.00002 -0.00001 2.10053 A43 2.09590 0.00000 0.00000 -0.00001 -0.00001 2.09589 A44 2.09752 0.00000 0.00000 -0.00003 -0.00003 2.09749 A45 2.08977 0.00000 0.00000 0.00004 0.00003 2.08980 A46 2.11746 0.00000 0.00000 0.00000 0.00001 2.11746 A47 2.07682 -0.00001 -0.00001 -0.00006 -0.00007 2.07674 A48 2.08890 0.00001 0.00001 0.00006 0.00007 2.08897 D1 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D2 3.14127 0.00000 0.00002 0.00001 0.00002 3.14129 D3 -3.14012 0.00000 0.00000 0.00005 0.00005 -3.14007 D4 -0.00173 0.00000 0.00001 0.00005 0.00006 -0.00167 D5 0.00157 0.00000 0.00000 -0.00002 -0.00002 0.00155 D6 3.13966 0.00000 0.00000 -0.00002 -0.00003 3.13963 D7 -3.13862 0.00000 0.00000 -0.00006 -0.00006 -3.13867 D8 -0.00053 0.00000 0.00000 -0.00006 -0.00006 -0.00059 D9 -0.00638 0.00000 0.00000 -0.00002 -0.00002 -0.00639 D10 3.13265 0.00000 0.00000 0.00006 0.00005 3.13270 D11 3.13839 0.00000 -0.00001 -0.00002 -0.00003 3.13836 D12 -0.00577 0.00000 -0.00001 0.00006 0.00004 -0.00573 D13 0.00561 0.00000 -0.00001 0.00004 0.00003 0.00564 D14 -3.12591 0.00000 -0.00001 -0.00002 -0.00003 -3.12594 D15 -3.13329 0.00000 0.00000 -0.00004 -0.00005 -3.13333 D16 0.01837 0.00000 0.00000 -0.00010 -0.00010 0.01827 D17 -3.04702 0.00000 0.00002 0.00010 0.00012 -3.04690 D18 0.10057 0.00000 0.00000 0.00011 0.00011 0.10069 D19 0.09185 0.00000 0.00001 0.00018 0.00019 0.09204 D20 -3.04374 0.00000 -0.00001 0.00020 0.00019 -3.04355 D21 -0.00136 0.00000 0.00001 -0.00005 -0.00004 -0.00140 D22 -3.13924 0.00000 0.00001 -0.00002 0.00000 -3.13924 D23 3.13023 0.00000 0.00001 0.00001 0.00002 3.13024 D24 -0.00765 0.00000 0.00001 0.00004 0.00005 -0.00759 D25 -0.00231 0.00000 0.00000 0.00004 0.00003 -0.00228 D26 -3.14040 0.00000 -0.00001 0.00004 0.00004 -3.14037 D27 3.13555 0.00000 0.00000 0.00000 0.00000 3.13554 D28 -0.00255 0.00000 0.00000 0.00001 0.00000 -0.00254 D29 3.03619 0.00220 0.00003 0.00025 0.00028 3.03647 D30 0.08701 -0.00219 -0.00006 0.00007 0.00001 0.08702 D31 -0.11156 0.00220 0.00005 0.00023 0.00028 -0.11128 D32 -3.06074 -0.00220 -0.00004 0.00005 0.00001 -3.06073 D33 -2.19911 -0.00882 0.00000 0.00000 0.00000 -2.19912 D34 0.75470 -0.00446 0.00008 0.00021 0.00029 0.75500 D35 0.75535 -0.00446 0.00009 0.00018 0.00028 0.75563 D36 -2.57401 -0.00009 0.00017 0.00040 0.00057 -2.57344 D37 3.03584 0.00220 0.00004 0.00013 0.00017 3.03601 D38 -0.10955 0.00220 0.00009 -0.00003 0.00006 -0.10950 D39 0.08732 -0.00220 -0.00003 -0.00009 -0.00012 0.08719 D40 -3.05808 -0.00220 0.00002 -0.00025 -0.00023 -3.05831 D41 0.11075 0.00000 0.00019 -0.00100 -0.00081 0.10994 D42 -3.02784 0.00000 0.00019 -0.00104 -0.00085 -3.02869 D43 -3.02714 0.00000 0.00014 -0.00084 -0.00071 -3.02784 D44 0.11746 0.00000 0.00014 -0.00089 -0.00074 0.11671 D45 -3.13146 0.00000 0.00001 -0.00011 -0.00010 -3.13155 D46 0.02113 0.00000 0.00003 -0.00017 -0.00014 0.02098 D47 0.00716 0.00000 0.00001 -0.00007 -0.00006 0.00710 D48 -3.12344 0.00000 0.00003 -0.00013 -0.00011 -3.12355 D49 3.13072 0.00000 -0.00001 0.00011 0.00009 3.13081 D50 -0.00674 0.00000 -0.00001 0.00008 0.00007 -0.00667 D51 -0.00804 0.00000 -0.00001 0.00007 0.00005 -0.00799 D52 3.13768 0.00000 -0.00001 0.00004 0.00003 3.13772 D53 -0.00184 0.00000 0.00000 0.00003 0.00002 -0.00182 D54 -3.13908 0.00000 0.00001 -0.00005 -0.00004 -3.13912 D55 3.12883 0.00000 -0.00002 0.00009 0.00007 3.12890 D56 -0.00841 0.00000 -0.00001 0.00001 0.00001 -0.00840 D57 -0.00284 0.00000 0.00000 0.00002 0.00002 -0.00282 D58 -3.14012 0.00000 0.00000 -0.00003 -0.00003 -3.14014 D59 3.13437 0.00000 -0.00002 0.00010 0.00008 3.13446 D60 -0.00290 0.00000 -0.00001 0.00005 0.00004 -0.00286 D61 0.00199 0.00000 0.00000 -0.00003 -0.00002 0.00196 D62 -3.13806 0.00000 0.00001 -0.00001 0.00000 -3.13806 D63 3.13926 0.00000 0.00000 0.00003 0.00002 3.13928 D64 -0.00079 0.00000 0.00000 0.00005 0.00005 -0.00074 D65 0.00358 0.00000 0.00001 -0.00002 -0.00001 0.00356 D66 3.14101 0.00000 0.00000 0.00001 0.00001 3.14101 D67 -3.13956 0.00000 0.00000 -0.00004 -0.00004 -3.13960 D68 -0.00213 0.00000 0.00000 -0.00002 -0.00002 -0.00215 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002158 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-4.311240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201428 1.058603 -0.088089 2 6 0 1.953621 1.286222 1.264249 3 6 0 1.247413 0.353089 2.045813 4 6 0 0.789751 -0.820106 1.414106 5 6 0 1.035947 -1.047749 0.063904 6 6 0 1.744205 -0.111234 -0.695716 7 1 0 1.933418 -0.292261 -1.750260 8 1 0 0.670622 -1.959637 -0.401449 9 1 0 0.228348 -1.556516 1.981797 10 6 0 1.028232 0.644734 3.466196 11 6 0 0.469949 -0.160446 4.393174 12 6 0 0.406419 0.167155 5.819296 13 6 0 0.866931 -0.644525 6.793153 14 6 0 0.958690 -0.354060 8.227658 15 6 0 0.441769 0.816190 8.817578 16 6 0 0.568664 1.044061 10.184163 17 6 0 1.212818 0.110409 11.002139 18 6 0 1.726178 -1.057084 10.436254 19 6 0 1.597736 -1.284993 9.067486 20 1 0 2.000815 -2.197095 8.633036 21 1 0 2.226269 -1.792810 11.060704 22 1 0 1.308658 0.291506 12.069213 23 1 0 0.159434 1.953613 10.616378 24 1 0 -0.072829 1.549494 8.203397 25 1 0 1.213465 -1.637874 6.505011 26 1 0 0.127486 1.191792 6.067060 27 1 0 0.201338 -1.181382 4.120259 28 1 0 1.357845 1.634354 3.785312 29 1 0 2.313243 2.200274 1.731539 30 1 0 2.750819 1.796275 -0.667165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393570 0.000000 3 C 2.441604 1.407234 0.000000 4 C 2.789080 2.411155 1.408863 0.000000 5 C 2.412089 2.780356 2.436191 1.391215 0.000000 6 C 1.395272 2.416237 2.824602 2.421741 1.398469 7 H 2.158582 3.402835 3.911170 3.405849 2.160418 8 H 3.398725 3.867329 3.416208 2.146849 1.086993 9 H 3.875090 3.401853 2.165452 1.086162 2.142282 10 C 3.765716 2.473140 1.466487 2.532528 3.800019 11 C 4.956391 3.752906 2.525524 3.067942 4.455360 12 C 6.238103 4.939089 3.870532 4.530709 5.915812 13 C 7.213391 5.956296 4.865926 5.382465 6.743437 14 C 8.525941 7.222844 6.228855 6.831562 8.193537 15 C 9.081083 7.717474 6.835227 7.590122 8.969622 16 C 10.401216 9.030039 8.195785 8.968718 10.344741 17 C 11.174506 9.836556 8.959680 9.642366 11.000800 18 C 10.745408 9.469345 8.521579 9.073710 10.395295 19 C 9.470028 8.223643 7.218721 7.709941 9.024211 20 H 9.311167 8.150751 7.103700 7.448203 8.699539 21 H 11.507683 10.272551 9.318332 9.801357 11.086099 22 H 12.214150 10.869806 10.023777 10.725496 12.082857 23 H 10.934184 9.546037 8.786350 9.631854 11.005959 24 H 8.611734 7.233781 6.410169 7.242480 8.615474 25 H 7.191385 6.046797 4.883598 5.173547 6.470519 26 H 6.496524 5.139132 4.257709 5.112368 6.471377 27 H 5.169921 4.161293 2.784278 2.792851 4.143482 28 H 4.005790 2.613791 2.163260 3.459728 4.598497 29 H 2.151037 1.087740 2.155656 3.397717 3.868093 30 H 1.086885 2.150823 3.421003 3.875942 3.400547 6 7 8 9 10 6 C 0.000000 7 H 1.086570 0.000000 8 H 2.157722 2.488792 0.000000 9 H 3.399374 4.293467 2.457229 0.000000 10 C 4.290177 5.376684 4.676463 2.772860 0.000000 11 C 5.246232 6.316715 5.125013 2.796805 1.348808 12 C 6.656768 7.735694 6.579568 4.210599 2.480285 13 C 7.558913 8.616925 7.316444 4.938488 3.571674 14 C 8.961172 10.025605 8.781933 6.402350 4.865589 15 C 9.646721 10.729999 9.630579 7.239004 5.386152 16 C 11.004016 12.086305 11.003989 8.611482 6.745499 17 C 11.712016 12.779088 11.602624 9.225746 7.557117 18 C 11.172096 12.212249 10.926326 8.600626 7.208678 19 C 9.834596 10.868387 9.538103 7.221907 5.951692 20 H 9.562546 10.556788 9.134972 6.913100 5.976466 21 H 11.885853 12.901868 11.568441 9.299144 8.065573 22 H 12.778706 13.845900 12.688268 10.312042 8.614832 23 H 11.607694 12.693490 11.703304 9.321037 7.320729 24 H 9.233301 10.319514 9.322558 6.960338 4.946919 25 H 7.379890 8.395147 6.935228 4.629960 3.805129 26 H 7.074376 8.159307 7.215823 4.924707 2.806263 27 H 5.169069 6.184952 4.612131 2.171284 2.108614 28 H 4.824517 5.889456 5.560396 3.835372 1.090792 29 H 3.399770 4.298828 4.955067 4.303822 2.660825 30 H 2.157006 2.490627 4.301708 4.961962 4.623637 11 12 13 14 15 11 C 0.000000 12 C 1.464644 0.000000 13 C 2.480287 1.348811 0.000000 14 C 3.870352 2.525248 1.466491 0.000000 15 C 4.531001 3.067930 2.532341 1.408793 0.000000 16 C 5.915753 4.455037 3.799899 2.436139 1.391252 17 C 6.656098 5.245509 4.290120 2.824546 2.421766 18 C 6.237058 4.955485 3.765727 2.441552 2.789082 19 C 4.938188 3.752161 2.473230 1.407241 2.411159 20 H 4.946506 4.006109 2.661078 2.155721 3.397730 21 H 7.085565 5.884359 4.623673 3.420951 3.875943 22 H 7.734939 6.315930 5.376624 3.911110 3.405866 23 H 6.579812 5.124883 4.676314 3.416159 2.146886 24 H 4.211449 2.797227 2.772301 2.165210 1.086169 25 H 2.682436 2.092763 1.090804 2.163470 3.459178 26 H 2.178927 1.090446 2.108566 2.783657 2.793780 27 H 1.090388 2.178838 2.806348 4.257790 5.110079 28 H 2.092644 2.682345 3.805442 4.883395 5.179989 29 H 4.006873 4.947657 5.983697 7.110485 7.458556 30 H 5.885419 7.086919 8.072353 9.324889 9.810842 16 17 18 19 20 16 C 0.000000 17 C 1.398473 0.000000 18 C 2.412095 1.395279 0.000000 19 C 2.780369 2.416235 1.393545 0.000000 20 H 3.868094 3.399731 2.150965 1.087727 0.000000 21 H 3.400561 2.157025 1.086886 2.150779 2.471407 22 H 2.160404 1.086567 2.158605 3.402835 4.298783 23 H 1.086997 2.157737 3.398739 3.867343 4.955069 24 H 2.142524 3.399531 3.875090 3.401728 4.303663 25 H 4.598337 4.825004 4.006853 2.615047 2.336908 26 H 4.143308 5.167431 5.167507 4.159166 4.645229 27 H 6.469811 7.074750 6.498645 5.141568 4.963360 28 H 6.474299 7.377400 7.184326 6.039991 6.212394 29 H 8.707883 9.566739 9.312738 8.153230 8.189330 30 H 11.094095 11.890343 11.509886 10.275565 10.149051 21 22 23 24 25 21 H 0.000000 22 H 2.490677 0.000000 23 H 4.301734 2.488784 0.000000 24 H 4.961960 4.293667 2.457587 0.000000 25 H 4.669488 5.889985 5.559955 3.833847 0.000000 26 H 6.184596 6.183165 4.612774 2.175319 3.062379 27 H 7.255616 8.159745 7.213148 4.919844 2.630556 28 H 8.088939 8.392179 6.942735 4.644728 4.257356 29 H 10.148182 10.560307 9.145495 6.928333 6.223096 30 H 12.275976 12.905793 11.578357 9.312398 8.099194 26 27 28 29 30 26 H 0.000000 27 H 3.070414 0.000000 28 H 2.629832 3.062363 0.000000 29 H 4.958962 4.647765 2.334745 0.000000 30 H 7.252383 6.187546 4.668099 2.471532 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2987890 0.1464773 0.1425538 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0949990150 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000009 0.000004 0.000009 Rot= 1.000000 -0.000001 -0.000003 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106917244 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001745 0.000000532 0.000000398 2 6 -0.000001897 0.000000242 -0.000001732 3 6 0.000000452 0.000000246 -0.000000915 4 6 -0.000000464 -0.000002348 0.000000757 5 6 0.000000494 -0.000000765 0.000001008 6 6 -0.000000242 -0.000000629 -0.000000029 7 1 -0.000001425 -0.000001208 0.000000122 8 1 0.000001483 -0.000001549 -0.000000405 9 1 0.000001596 -0.000001049 -0.000000176 10 6 -0.007410900 0.003759992 -0.001193672 11 6 0.007345483 -0.007548684 0.002060135 12 6 0.007599327 0.007452843 -0.001373279 13 6 -0.007534813 -0.003665049 0.000508506 14 6 0.000001910 -0.000001718 -0.000000005 15 6 -0.000000570 0.000000940 0.000000065 16 6 -0.000000803 -0.000000032 -0.000002631 17 6 0.000000655 0.000001653 0.000000615 18 6 0.000002357 0.000000733 -0.000001561 19 6 0.000001566 0.000001525 0.000002681 20 1 0.000002866 0.000001951 -0.000001139 21 1 0.000002293 0.000002406 0.000000341 22 1 0.000000429 0.000001366 -0.000000299 23 1 -0.000001065 0.000000239 0.000000561 24 1 -0.000001471 -0.000000434 0.000001011 25 1 0.000001694 -0.000000029 -0.000000252 26 1 -0.000000681 -0.000000994 -0.000000126 27 1 0.000001313 -0.000001465 0.000000158 28 1 -0.000002411 0.000000337 -0.000000064 29 1 -0.000002810 0.000000334 0.000000359 30 1 -0.000002621 0.000000613 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599327 RMS 0.002031179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008813711 RMS 0.001033634 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.22D-08 DEPred=-4.31D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.86D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00156 0.00217 0.01154 0.01732 0.01818 Eigenvalues --- 0.01969 0.02043 0.02065 0.02088 0.02106 Eigenvalues --- 0.02145 0.02161 0.02166 0.02228 0.02322 Eigenvalues --- 0.02356 0.02408 0.02464 0.02552 0.02591 Eigenvalues --- 0.02621 0.02728 0.02748 0.02767 0.02838 Eigenvalues --- 0.03009 0.11906 0.12062 0.12168 0.12624 Eigenvalues --- 0.13290 0.13975 0.14290 0.14693 0.14886 Eigenvalues --- 0.15309 0.15745 0.15877 0.15956 0.16002 Eigenvalues --- 0.16556 0.18352 0.19673 0.20492 0.21114 Eigenvalues --- 0.21945 0.22052 0.22321 0.22906 0.23161 Eigenvalues --- 0.23821 0.25503 0.32669 0.33519 0.34050 Eigenvalues --- 0.34799 0.34941 0.35001 0.35077 0.35109 Eigenvalues --- 0.35149 0.35182 0.35199 0.35214 0.35229 Eigenvalues --- 0.35285 0.35321 0.35432 0.35880 0.37890 Eigenvalues --- 0.38527 0.41763 0.42212 0.42530 0.42745 Eigenvalues --- 0.44597 0.45612 0.46388 0.47646 0.48620 Eigenvalues --- 0.48813 0.57286 0.578471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96498740D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93262 0.07444 -0.00706 Iteration 1 RMS(Cart)= 0.00007259 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 0.00000 0.00000 0.00000 0.00000 2.63346 R2 2.63668 0.00000 0.00000 0.00000 0.00000 2.63668 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66236 0.00000 0.00000 0.00000 0.00000 2.66237 R7 2.77126 0.00000 0.00000 0.00000 0.00000 2.77126 R8 2.62901 0.00000 0.00000 0.00000 0.00000 2.62901 R9 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R10 2.64272 0.00000 0.00000 0.00000 0.00000 2.64272 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R14 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R15 2.76778 0.00000 0.00000 0.00000 0.00000 2.76778 R16 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R17 2.54888 0.00000 0.00000 0.00000 0.00000 2.54888 R18 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R19 2.77127 0.00000 0.00000 0.00000 0.00000 2.77126 R20 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R21 2.66223 0.00000 0.00000 0.00000 0.00000 2.66224 R22 2.65930 0.00000 0.00000 0.00000 0.00000 2.65930 R23 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R24 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R25 2.64273 0.00000 0.00000 0.00000 0.00000 2.64273 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63670 0.00000 0.00000 0.00000 0.00000 2.63670 R28 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63342 0.00000 0.00000 0.00000 0.00000 2.63341 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A2 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A4 2.11752 0.00000 0.00000 0.00000 0.00000 2.11752 A5 2.08903 0.00000 0.00000 0.00001 0.00001 2.08904 A6 2.07663 0.00000 0.00000 -0.00001 -0.00001 2.07662 A7 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 A8 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 A9 2.15477 0.00000 0.00000 0.00000 0.00000 2.15477 A10 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A11 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A12 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A13 2.10274 0.00000 0.00000 0.00000 0.00000 2.10275 A14 2.08666 0.00000 0.00000 0.00000 0.00001 2.08666 A15 2.09378 0.00000 0.00000 -0.00001 -0.00001 2.09377 A16 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A17 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 A18 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A19 2.22534 0.00000 0.00000 0.00000 0.00000 2.22534 A20 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A21 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 A22 2.15749 0.00021 0.00000 0.00000 0.00000 2.15750 A23 2.08161 0.00069 0.00000 0.00000 0.00000 2.08160 A24 2.02912 -0.00021 0.00000 -0.00001 -0.00001 2.02912 A25 2.15749 0.00021 0.00000 -0.00001 -0.00001 2.15748 A26 2.02919 -0.00021 0.00000 0.00000 0.00000 2.02919 A27 2.08144 0.00070 0.00000 0.00000 0.00000 2.08144 A28 2.22488 0.00000 0.00000 0.00001 0.00001 2.22489 A29 2.05528 0.00000 0.00000 -0.00001 -0.00001 2.05527 A30 2.00302 0.00000 0.00000 0.00000 0.00000 2.00302 A31 2.15457 0.00000 0.00000 0.00000 0.00000 2.15457 A32 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A33 2.05583 0.00000 0.00000 0.00000 0.00000 2.05584 A34 2.11053 0.00000 0.00000 0.00000 0.00000 2.11052 A35 2.09194 0.00000 0.00000 0.00001 0.00001 2.09195 A36 2.08067 0.00000 0.00000 0.00000 0.00000 2.08066 A37 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A38 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A39 2.09379 0.00000 0.00000 0.00000 -0.00001 2.09378 A40 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A43 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A44 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A45 2.08980 0.00000 0.00000 0.00001 0.00000 2.08981 A46 2.11746 0.00000 0.00000 0.00000 0.00000 2.11747 A47 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07673 A48 2.08897 0.00000 0.00000 0.00001 0.00001 2.08898 D1 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D4 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D5 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D6 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13962 D7 -3.13867 0.00000 0.00000 -0.00001 0.00000 -3.13867 D8 -0.00059 0.00000 0.00000 -0.00001 -0.00001 -0.00060 D9 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D10 3.13270 0.00000 0.00000 0.00000 0.00000 3.13270 D11 3.13836 0.00000 0.00000 0.00000 0.00001 3.13837 D12 -0.00573 0.00000 -0.00001 0.00001 0.00000 -0.00572 D13 0.00564 0.00000 0.00000 0.00000 0.00000 0.00564 D14 -3.12594 0.00000 0.00000 0.00000 0.00000 -3.12594 D15 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D16 0.01827 0.00000 0.00001 -0.00001 0.00000 0.01827 D17 -3.04690 0.00000 0.00000 -0.00001 -0.00002 -3.04692 D18 0.10069 0.00000 -0.00001 -0.00001 -0.00002 0.10067 D19 0.09204 0.00000 -0.00001 -0.00001 -0.00002 0.09203 D20 -3.04355 0.00000 -0.00001 0.00000 -0.00002 -3.04357 D21 -0.00140 0.00000 0.00000 -0.00001 0.00000 -0.00140 D22 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D23 3.13024 0.00000 0.00000 0.00000 0.00000 3.13025 D24 -0.00759 0.00000 0.00000 0.00001 0.00000 -0.00759 D25 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D26 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D27 3.13554 0.00000 0.00000 0.00000 0.00000 3.13554 D28 -0.00254 0.00000 0.00000 0.00001 0.00000 -0.00254 D29 3.03647 0.00219 -0.00001 -0.00002 -0.00004 3.03643 D30 0.08702 -0.00220 -0.00001 0.00000 -0.00001 0.08701 D31 -0.11128 0.00219 -0.00001 -0.00003 -0.00004 -0.11132 D32 -3.06073 -0.00220 -0.00001 0.00000 -0.00001 -3.06074 D33 -2.19912 -0.00881 0.00000 0.00000 0.00000 -2.19912 D34 0.75500 -0.00445 -0.00001 -0.00002 -0.00002 0.75498 D35 0.75563 -0.00446 0.00000 -0.00003 -0.00003 0.75561 D36 -2.57344 -0.00010 -0.00001 -0.00004 -0.00005 -2.57349 D37 3.03601 0.00219 0.00000 -0.00001 -0.00002 3.03599 D38 -0.10950 0.00219 0.00001 -0.00001 0.00000 -0.10950 D39 0.08719 -0.00219 0.00000 0.00000 0.00001 0.08720 D40 -3.05831 -0.00219 0.00002 0.00000 0.00002 -3.05830 D41 0.10994 0.00000 0.00009 0.00003 0.00012 0.11005 D42 -3.02869 0.00000 0.00009 0.00003 0.00011 -3.02858 D43 -3.02784 0.00000 0.00007 0.00003 0.00010 -3.02774 D44 0.11671 0.00000 0.00007 0.00003 0.00010 0.11682 D45 -3.13155 0.00000 0.00001 0.00000 0.00000 -3.13155 D46 0.02098 0.00000 0.00001 0.00000 0.00002 0.02100 D47 0.00710 0.00000 0.00001 0.00000 0.00001 0.00711 D48 -3.12355 0.00000 0.00001 0.00001 0.00002 -3.12353 D49 3.13081 0.00000 -0.00001 0.00001 0.00000 3.13080 D50 -0.00667 0.00000 -0.00001 0.00002 0.00001 -0.00666 D51 -0.00799 0.00000 -0.00001 0.00000 0.00000 -0.00800 D52 3.13772 0.00000 0.00000 0.00001 0.00001 3.13772 D53 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D54 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D55 3.12890 0.00000 -0.00001 -0.00001 -0.00002 3.12888 D56 -0.00840 0.00000 0.00000 -0.00001 -0.00001 -0.00841 D57 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D58 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D59 3.13446 0.00000 -0.00001 0.00001 0.00000 3.13446 D60 -0.00286 0.00000 0.00000 0.00001 0.00000 -0.00286 D61 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D62 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13805 D63 3.13928 0.00000 0.00000 0.00000 -0.00001 3.13927 D64 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D65 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D66 3.14101 0.00000 0.00000 -0.00001 -0.00001 3.14100 D67 -3.13960 0.00000 0.00000 -0.00001 0.00000 -3.13960 D68 -0.00215 0.00000 0.00000 -0.00002 -0.00001 -0.00216 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.834919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4665 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3488 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4646 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0904 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3488 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0904 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4665 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4088 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4072 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0847 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.739 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1763 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3248 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6929 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9821 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7861 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7548 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.459 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9263 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8766 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1946 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4784 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5567 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9646 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3988 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3497 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2512 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5024 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7476 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7491 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6152 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2672 -DE/DX = 0.0007 ! ! A24 A(12,11,27) 116.2602 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6151 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.2639 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.2579 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.4764 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7588 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7644 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.448 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7612 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7906 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9243 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8593 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2135 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4775 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5568 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9653 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3985 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2497 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3514 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0857 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1773 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7369 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3218 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9886 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1652 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9828 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.913 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0954 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0887 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8875 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8328 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0339 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3663 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4908 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8149 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3281 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.323 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.1032 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5268 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.047 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.5746 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.769 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.2738 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.3826 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0802 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8652 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3498 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4352 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1306 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9297 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6535 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1456 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 173.977 -DE/DX = 0.0022 ! ! D30 D(3,10,11,27) 4.986 -DE/DX = -0.0022 ! ! D31 D(28,10,11,12) -6.3757 -DE/DX = 0.0022 ! ! D32 D(28,10,11,27) -175.3667 -DE/DX = -0.0022 ! ! D33 D(10,11,12,13) -126.0001 -DE/DX = -0.0088 ! ! D34 D(10,11,12,26) 43.2581 -DE/DX = -0.0045 ! ! D35 D(27,11,12,13) 43.2946 -DE/DX = -0.0045 ! ! D36 D(27,11,12,26) -147.4472 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 173.9506 -DE/DX = 0.0022 ! ! D38 D(11,12,13,25) -6.2736 -DE/DX = 0.0022 ! ! D39 D(26,12,13,14) 4.9957 -DE/DX = -0.0022 ! ! D40 D(26,12,13,25) -175.2285 -DE/DX = -0.0022 ! ! D41 D(12,13,14,15) 6.2989 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.5313 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.4826 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.6872 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4249 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.2022 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.4069 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.9661 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.382 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3823 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4578 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7779 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1042 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8582 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.2727 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4813 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1618 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9169 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5912 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1638 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1125 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7973 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8673 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0425 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2041 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9668 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8857 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01860762 RMS(Int)= 0.00368345 Iteration 2 RMS(Cart)= 0.00015965 RMS(Int)= 0.00368289 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00368289 Iteration 1 RMS(Cart)= 0.00942581 RMS(Int)= 0.00185841 Iteration 2 RMS(Cart)= 0.00476728 RMS(Int)= 0.00207716 Iteration 3 RMS(Cart)= 0.00240685 RMS(Int)= 0.00232486 Iteration 4 RMS(Cart)= 0.00121401 RMS(Int)= 0.00247420 Iteration 5 RMS(Cart)= 0.00061207 RMS(Int)= 0.00255447 Iteration 6 RMS(Cart)= 0.00030851 RMS(Int)= 0.00259607 Iteration 7 RMS(Cart)= 0.00015548 RMS(Int)= 0.00261730 Iteration 8 RMS(Cart)= 0.00007836 RMS(Int)= 0.00262807 Iteration 9 RMS(Cart)= 0.00003949 RMS(Int)= 0.00263351 Iteration 10 RMS(Cart)= 0.00001990 RMS(Int)= 0.00263626 Iteration 11 RMS(Cart)= 0.00001003 RMS(Int)= 0.00263765 Iteration 12 RMS(Cart)= 0.00000505 RMS(Int)= 0.00263835 Iteration 13 RMS(Cart)= 0.00000255 RMS(Int)= 0.00263870 Iteration 14 RMS(Cart)= 0.00000128 RMS(Int)= 0.00263888 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00263896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242696 1.042362 -0.058096 2 6 0 1.976344 1.271019 1.290547 3 6 0 1.238955 0.349611 2.057153 4 6 0 0.769452 -0.812743 1.414167 5 6 0 1.034158 -1.041398 0.067633 6 6 0 1.773287 -0.116709 -0.676988 7 1 0 1.976883 -0.298472 -1.728731 8 1 0 0.659199 -1.944740 -0.406660 9 1 0 0.184282 -1.539685 1.969992 10 6 0 1.001304 0.641540 3.474514 11 6 0 0.411784 -0.155202 4.389417 12 6 0 0.348098 0.162725 5.817724 13 6 0 0.840890 -0.640965 6.782415 14 6 0 0.951303 -0.350498 8.215613 15 6 0 0.421543 0.808639 8.816023 16 6 0 0.567165 1.037296 10.180618 17 6 0 1.243408 0.115501 10.986115 18 6 0 1.769959 -1.040980 10.409800 19 6 0 1.622756 -1.269703 9.043049 20 1 0 2.036273 -2.173163 8.600403 21 1 0 2.294992 -1.767486 11.024549 22 1 0 1.353802 0.297147 12.051696 23 1 0 0.147515 1.938092 10.621123 24 1 0 -0.117790 1.532419 8.211795 25 1 0 1.201872 -1.626997 6.486923 26 1 0 0.068749 1.185112 6.074179 27 1 0 0.143532 -1.173876 4.107823 28 1 0 1.344577 1.623695 3.802220 29 1 0 2.345613 2.176629 1.766687 30 1 0 2.816079 1.770831 -0.625504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393580 0.000000 3 C 2.441655 1.407274 0.000000 4 C 2.789162 2.411210 1.408875 0.000000 5 C 2.412143 2.780379 2.436193 1.391225 0.000000 6 C 1.395284 2.416239 2.824622 2.421792 1.398508 7 H 2.158591 3.402843 3.911197 3.405903 2.160462 8 H 3.398786 3.867362 3.416217 2.146855 1.087003 9 H 3.875201 3.401939 2.165496 1.086191 2.142323 10 C 3.765773 2.473188 1.466497 2.532533 3.800026 11 C 4.956488 3.752992 2.525570 3.067963 4.455391 12 C 6.236067 4.937088 3.869167 4.529944 5.914739 13 C 7.182705 5.924994 4.844358 5.371471 6.729487 14 C 8.488935 7.185859 6.204799 6.819561 8.177640 15 C 9.062076 7.698312 6.823577 7.585341 8.962827 16 C 10.374907 9.004098 8.180153 8.961820 10.334965 17 C 11.127994 9.791652 8.932032 9.628523 10.981595 18 C 10.683663 9.410033 8.484246 9.053978 10.368308 19 C 9.410676 8.165879 7.181381 7.690044 8.997592 20 H 9.238605 8.080840 7.057920 7.422773 8.665638 21 H 11.433416 10.202198 9.274239 9.777435 11.053095 22 H 12.165219 10.823046 9.995341 10.711225 12.062820 23 H 10.919608 9.531488 8.778161 9.629223 11.001802 24 H 8.614125 7.235842 6.412442 7.245324 8.618520 25 H 7.144654 6.000053 4.850899 5.155856 6.448127 26 H 6.507781 5.150673 4.266608 5.118409 6.478268 27 H 5.164599 4.156171 2.779607 2.788902 4.139311 28 H 4.005822 2.613812 2.163263 3.459739 4.598502 29 H 2.151043 1.087749 2.155703 3.397778 3.868126 30 H 1.086915 2.150864 3.421086 3.876053 3.400634 6 7 8 9 10 6 C 0.000000 7 H 1.086578 0.000000 8 H 2.157770 2.488848 0.000000 9 H 3.399456 4.293551 2.457253 0.000000 10 C 4.290206 5.376722 4.676473 2.772879 0.000000 11 C 5.246297 6.316787 5.125039 2.796815 1.348844 12 C 6.655113 7.733992 6.578841 4.210710 2.479229 13 C 7.535709 8.593450 7.308601 4.939458 3.551445 14 C 8.933570 9.997225 8.773285 6.403926 4.844033 15 C 9.633314 10.716185 9.627848 7.241482 5.375478 16 C 10.985175 12.066655 10.999612 8.614047 6.731784 17 C 11.677442 12.742710 11.592291 9.227776 7.533888 18 C 11.125249 12.162979 10.910838 8.601944 7.177736 19 C 9.789340 10.821273 9.522663 7.222896 5.920104 20 H 9.506216 10.498047 9.114587 6.913285 5.938724 21 H 11.828914 12.841547 11.549016 9.300107 8.029947 22 H 12.742317 13.807359 12.677506 10.314188 8.591327 23 H 11.597959 12.683363 11.702573 9.324074 7.313277 24 H 9.236139 10.322494 9.325884 6.963417 4.948522 25 H 7.343644 8.358385 6.922207 4.630959 3.776387 26 H 7.083674 8.168684 7.221210 4.927699 2.814851 27 H 5.164119 6.180038 4.608763 2.169285 2.105372 28 H 4.824531 5.889478 5.560409 3.835403 1.090805 29 H 3.399780 4.298841 4.955110 4.303914 2.660890 30 H 2.157051 2.490657 4.301801 4.962104 4.623727 11 12 13 14 15 11 C 0.000000 12 C 1.464648 0.000000 13 C 2.479221 1.348848 0.000000 14 C 3.868979 2.525297 1.466499 0.000000 15 C 4.530334 3.067963 2.532344 1.408806 0.000000 16 C 5.914744 4.455076 3.799904 2.436140 1.391261 17 C 6.654419 5.245576 4.290146 2.824563 2.421817 18 C 6.234922 4.955578 3.765780 2.441602 2.789164 19 C 4.936077 3.752242 2.473275 1.407280 2.411215 20 H 4.944040 4.006196 2.661137 2.155767 3.397791 21 H 7.083142 5.884482 4.623760 3.421034 3.876056 22 H 7.733209 6.316005 5.376658 3.911135 3.405922 23 H 6.579200 5.124920 4.676322 3.416167 2.146891 24 H 4.211779 2.797264 2.772326 2.165260 1.086200 25 H 2.681409 2.092813 1.090817 2.163471 3.459183 26 H 2.180031 1.090449 2.105317 2.778982 2.789966 27 H 1.090391 2.179934 2.814915 4.266660 5.116132 28 H 2.092696 2.681354 3.776765 4.850788 5.162803 29 H 4.006974 4.945379 5.946474 7.065346 7.434149 30 H 5.885547 7.084640 8.037126 9.281313 9.787852 16 17 18 19 20 16 C 0.000000 17 C 1.398513 0.000000 18 C 2.412150 1.395292 0.000000 19 C 2.780392 2.416236 1.393554 0.000000 20 H 3.868127 3.399741 2.150972 1.087737 0.000000 21 H 3.400648 2.157068 1.086916 2.150821 2.471435 22 H 2.160452 1.086575 2.158608 3.402839 4.298793 23 H 1.087007 2.157786 3.398801 3.867377 4.955112 24 H 2.142562 3.399612 3.875203 3.401818 4.303759 25 H 4.598336 4.825013 4.006882 2.615068 2.336946 26 H 4.139216 5.162461 5.162094 4.153943 4.640148 27 H 6.476695 7.084004 6.509826 5.153032 4.976376 28 H 6.452301 7.341201 7.137335 5.992948 6.157689 29 H 8.674974 9.511096 9.240551 8.083635 8.106543 30 H 11.062005 11.833980 11.435846 10.205380 10.063823 21 22 23 24 25 21 H 0.000000 22 H 2.490698 0.000000 23 H 4.301827 2.488849 0.000000 24 H 4.962103 4.293753 2.457604 0.000000 25 H 4.669549 5.890001 5.559959 3.833876 0.000000 26 H 6.179009 6.178232 4.609543 2.173666 3.059785 27 H 7.267891 8.169075 7.218549 4.922897 2.643013 28 H 8.035262 8.355457 6.930314 4.646633 4.218412 29 H 10.063130 10.502263 9.126312 6.929847 6.168982 30 H 12.186671 12.846065 11.560096 9.314627 8.045963 26 27 28 29 30 26 H 0.000000 27 H 3.071966 0.000000 28 H 2.642326 3.059789 0.000000 29 H 4.972092 4.642840 2.334781 0.000000 30 H 7.264753 6.182086 4.668159 2.471556 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2583260 0.1471319 0.1435762 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.6311642263 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003134 -0.003026 -0.000145 Rot= 1.000000 0.000159 0.000001 0.000011 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105744356 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007018 -0.000020351 -0.000019529 2 6 -0.000026930 -0.000026124 0.000063056 3 6 -0.000079429 0.000002964 -0.000190875 4 6 0.000014946 0.000003963 0.000017492 5 6 0.000028388 0.000008155 -0.000018426 6 6 -0.000012766 -0.000004571 0.000024185 7 1 -0.000006615 -0.000000853 0.000003553 8 1 0.000004758 0.000006311 -0.000001214 9 1 -0.000006018 0.000030427 -0.000013441 10 6 -0.007753710 0.004239298 -0.001050663 11 6 0.008804111 -0.008795498 0.001140496 12 6 0.008997746 0.008671926 -0.000317181 13 6 -0.007878059 -0.004131081 0.000336050 14 6 -0.000074074 -0.000003148 0.000174691 15 6 0.000025760 -0.000018924 -0.000014308 16 6 0.000030836 -0.000010590 0.000025309 17 6 -0.000024304 0.000017674 -0.000023084 18 6 0.000006043 0.000024052 0.000019974 19 6 -0.000021710 0.000028767 -0.000071225 20 1 -0.000013898 0.000002923 0.000001259 21 1 -0.000007430 0.000017290 -0.000012422 22 1 -0.000005314 0.000001184 -0.000004251 23 1 0.000003317 -0.000006610 0.000000384 24 1 -0.000019727 -0.000028616 0.000017156 25 1 -0.000078377 -0.000064317 0.000055978 26 1 -0.000903099 -0.000107633 -0.000172483 27 1 -0.000906843 0.000121496 0.000079030 28 1 -0.000074322 0.000058723 -0.000057435 29 1 -0.000014047 -0.000003224 -0.000001764 30 1 -0.000016249 -0.000013609 0.000009688 ------------------------------------------------------------------- Cartesian Forces: Max 0.008997746 RMS 0.002291782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009678832 RMS 0.001142013 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00156 0.00217 0.01155 0.01732 0.01818 Eigenvalues --- 0.01969 0.02043 0.02065 0.02088 0.02112 Eigenvalues --- 0.02145 0.02161 0.02166 0.02228 0.02323 Eigenvalues --- 0.02356 0.02408 0.02464 0.02552 0.02591 Eigenvalues --- 0.02621 0.02730 0.02748 0.02768 0.02839 Eigenvalues --- 0.03013 0.11900 0.12048 0.12154 0.12624 Eigenvalues --- 0.13286 0.13975 0.14278 0.14690 0.14880 Eigenvalues --- 0.15309 0.15745 0.15877 0.15956 0.16002 Eigenvalues --- 0.16551 0.18335 0.19672 0.20491 0.21114 Eigenvalues --- 0.21945 0.22052 0.22321 0.22906 0.23161 Eigenvalues --- 0.23821 0.25503 0.32668 0.33519 0.34050 Eigenvalues --- 0.34799 0.34941 0.35001 0.35077 0.35109 Eigenvalues --- 0.35149 0.35182 0.35199 0.35214 0.35229 Eigenvalues --- 0.35285 0.35321 0.35432 0.35880 0.37890 Eigenvalues --- 0.38526 0.41763 0.42213 0.42530 0.42745 Eigenvalues --- 0.44597 0.45612 0.46388 0.47646 0.48620 Eigenvalues --- 0.48813 0.57286 0.578461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23251497D-04 EMin= 1.56083475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02823773 RMS(Int)= 0.00017933 Iteration 2 RMS(Cart)= 0.00039632 RMS(Int)= 0.00003566 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003566 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000201 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000214 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 0.00001 0.00000 0.00007 0.00007 2.63355 R2 2.63670 -0.00002 0.00000 -0.00008 -0.00008 2.63662 R3 2.05397 -0.00002 0.00000 -0.00009 -0.00009 2.05388 R4 2.65936 -0.00008 0.00000 -0.00043 -0.00043 2.65893 R5 2.05555 -0.00001 0.00000 0.00001 0.00001 2.05556 R6 2.66239 -0.00003 0.00000 -0.00021 -0.00021 2.66218 R7 2.77128 0.00011 0.00000 0.00125 0.00125 2.77253 R8 2.62903 0.00000 0.00000 0.00006 0.00006 2.62909 R9 2.05260 -0.00002 0.00000 -0.00018 -0.00018 2.05242 R10 2.64280 -0.00004 0.00000 -0.00015 -0.00015 2.64264 R11 2.05414 -0.00001 0.00000 0.00003 0.00003 2.05417 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.54895 -0.00010 0.00000 -0.00163 -0.00163 2.54731 R14 2.06132 0.00001 0.00000 0.00001 0.00001 2.06133 R15 2.76778 0.00097 0.00000 0.00590 0.00590 2.77369 R16 2.06054 0.00009 0.00000 0.00015 0.00015 2.06070 R17 2.54895 -0.00009 0.00000 -0.00155 -0.00155 2.54740 R18 2.06065 0.00009 0.00000 0.00015 0.00015 2.06080 R19 2.77128 0.00011 0.00000 0.00112 0.00112 2.77240 R20 2.06135 0.00002 0.00000 0.00006 0.00006 2.06141 R21 2.66226 -0.00003 0.00000 -0.00024 -0.00024 2.66202 R22 2.65937 -0.00008 0.00000 -0.00042 -0.00042 2.65895 R23 2.62910 0.00000 0.00000 -0.00005 -0.00005 2.62905 R24 2.05262 -0.00002 0.00000 -0.00009 -0.00009 2.05253 R25 2.64281 -0.00006 0.00000 -0.00008 -0.00008 2.64272 R26 2.05415 -0.00001 0.00000 0.00004 0.00004 2.05418 R27 2.63672 -0.00002 0.00000 -0.00006 -0.00006 2.63666 R28 2.05333 0.00000 0.00000 -0.00006 -0.00006 2.05327 R29 2.63343 0.00002 0.00000 -0.00007 -0.00007 2.63336 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R31 2.05553 -0.00001 0.00000 -0.00001 -0.00001 2.05551 A1 2.09585 0.00001 0.00000 -0.00020 -0.00020 2.09565 A2 2.08985 0.00000 0.00000 0.00008 0.00008 2.08993 A3 2.09749 0.00000 0.00000 0.00012 0.00012 2.09761 A4 2.11753 -0.00001 0.00000 0.00003 0.00003 2.11756 A5 2.08902 0.00001 0.00000 0.00048 0.00048 2.08950 A6 2.07664 0.00000 0.00000 -0.00051 -0.00051 2.07612 A7 2.05577 0.00001 0.00000 0.00028 0.00028 2.05605 A8 2.07267 -0.00003 0.00000 -0.00025 -0.00025 2.07242 A9 2.15474 0.00002 0.00000 -0.00003 -0.00003 2.15471 A10 2.11054 0.00000 0.00000 -0.00030 -0.00030 2.11024 A11 2.09226 -0.00001 0.00000 0.00003 0.00003 2.09228 A12 2.08035 0.00000 0.00000 0.00027 0.00027 2.08062 A13 2.10276 -0.00001 0.00000 0.00010 0.00010 2.10285 A14 2.08664 0.00001 0.00000 0.00031 0.00031 2.08695 A15 2.09378 0.00000 0.00000 -0.00041 -0.00041 2.09338 A16 2.08392 0.00000 0.00000 0.00008 0.00008 2.08400 A17 2.10048 0.00001 0.00000 0.00051 0.00051 2.10099 A18 2.09878 0.00000 0.00000 -0.00059 -0.00059 2.09819 A19 2.22535 -0.00008 0.00000 -0.00005 -0.00005 2.22530 A20 2.00270 0.00000 0.00000 -0.00024 -0.00024 2.00246 A21 2.05513 0.00008 0.00000 0.00029 0.00029 2.05541 A22 2.15585 0.00052 0.00000 0.00184 0.00167 2.15752 A23 2.07623 0.00105 0.00000 0.00462 0.00445 2.08069 A24 2.03078 -0.00060 0.00000 -0.00002 -0.00020 2.03058 A25 2.15583 0.00056 0.00000 0.00187 0.00170 2.15753 A26 2.03086 -0.00064 0.00000 0.00017 -0.00001 2.03085 A27 2.07606 0.00104 0.00000 0.00447 0.00430 2.08036 A28 2.22490 -0.00009 0.00000 -0.00018 -0.00018 2.22471 A29 2.05529 0.00010 0.00000 0.00030 0.00030 2.05559 A30 2.00299 0.00000 0.00000 -0.00012 -0.00012 2.00287 A31 2.15455 0.00001 0.00000 -0.00029 -0.00029 2.15426 A32 2.07278 -0.00001 0.00000 -0.00002 -0.00002 2.07276 A33 2.05585 0.00000 0.00000 0.00031 0.00031 2.05616 A34 2.11050 0.00001 0.00000 -0.00024 -0.00024 2.11026 A35 2.09196 -0.00001 0.00000 0.00055 0.00055 2.09251 A36 2.08067 -0.00001 0.00000 -0.00031 -0.00031 2.08036 A37 2.10274 -0.00001 0.00000 0.00003 0.00003 2.10277 A38 2.08664 0.00001 0.00000 0.00023 0.00023 2.08687 A39 2.09380 0.00000 0.00000 -0.00027 -0.00027 2.09353 A40 2.08391 -0.00001 0.00000 0.00006 0.00006 2.08397 A41 2.09876 0.00000 0.00000 -0.00002 -0.00002 2.09875 A42 2.10050 0.00001 0.00000 -0.00005 -0.00005 2.10046 A43 2.09587 0.00001 0.00000 -0.00013 -0.00013 2.09574 A44 2.09750 -0.00001 0.00000 -0.00015 -0.00015 2.09735 A45 2.08982 -0.00001 0.00000 0.00028 0.00028 2.09010 A46 2.11748 -0.00001 0.00000 -0.00003 -0.00003 2.11744 A47 2.07675 0.00000 0.00000 -0.00066 -0.00066 2.07609 A48 2.08896 0.00001 0.00000 0.00069 0.00069 2.08964 D1 0.00288 0.00000 0.00000 -0.00021 -0.00021 0.00267 D2 3.14129 0.00000 0.00000 -0.00021 -0.00021 3.14107 D3 -3.14007 0.00000 0.00000 0.00003 0.00003 -3.14005 D4 -0.00167 0.00000 0.00000 0.00003 0.00003 -0.00164 D5 0.00155 0.00000 0.00000 -0.00011 -0.00011 0.00144 D6 3.13962 0.00000 0.00000 -0.00034 -0.00034 3.13928 D7 -3.13867 0.00000 0.00000 -0.00035 -0.00035 -3.13903 D8 -0.00060 0.00000 0.00000 -0.00058 -0.00058 -0.00118 D9 -0.00639 0.00000 0.00000 0.00028 0.00028 -0.00611 D10 3.13270 -0.00001 0.00000 0.00035 0.00035 3.13305 D11 3.13837 0.00000 0.00000 0.00028 0.00028 3.13864 D12 -0.00572 -0.00001 0.00000 0.00035 0.00035 -0.00538 D13 0.00564 0.00000 0.00000 -0.00002 -0.00002 0.00561 D14 -3.12594 0.00001 0.00000 -0.00060 -0.00060 -3.12654 D15 -3.13333 0.00001 0.00000 -0.00010 -0.00010 -3.13343 D16 0.01827 0.00002 0.00000 -0.00067 -0.00067 0.01760 D17 -3.04692 -0.00003 0.00000 -0.00439 -0.00439 -3.05131 D18 0.10067 0.00006 0.00000 -0.00340 -0.00340 0.09727 D19 0.09203 -0.00004 0.00000 -0.00432 -0.00432 0.08771 D20 -3.04357 0.00005 0.00000 -0.00332 -0.00332 -3.04689 D21 -0.00140 0.00000 0.00000 -0.00029 -0.00029 -0.00170 D22 -3.13924 0.00000 0.00000 -0.00004 -0.00004 -3.13928 D23 3.13024 -0.00001 0.00000 0.00028 0.00028 3.13052 D24 -0.00759 -0.00001 0.00000 0.00053 0.00053 -0.00706 D25 -0.00228 0.00000 0.00000 0.00036 0.00036 -0.00192 D26 -3.14036 0.00000 0.00000 0.00059 0.00059 -3.13977 D27 3.13554 0.00000 0.00000 0.00011 0.00011 3.13566 D28 -0.00254 0.00000 0.00000 0.00034 0.00034 -0.00220 D29 3.02085 0.00264 0.00000 0.01953 0.01957 3.04042 D30 0.10259 -0.00252 0.00000 -0.01538 -0.01542 0.08717 D31 -0.12690 0.00254 0.00000 0.01851 0.01855 -0.10835 D32 -3.04516 -0.00261 0.00000 -0.01640 -0.01644 -3.06160 D33 -2.13628 -0.00968 0.00000 0.00000 0.00000 -2.13628 D34 0.78668 -0.00446 0.00000 0.03487 0.03486 0.82155 D35 0.78732 -0.00446 0.00000 0.03462 0.03461 0.82192 D36 -2.57290 0.00077 0.00000 0.06950 0.06947 -2.50343 D37 3.02041 0.00263 0.00000 0.01999 0.02002 3.04043 D38 -0.12508 0.00253 0.00000 0.01938 0.01941 -0.10567 D39 0.10277 -0.00252 0.00000 -0.01522 -0.01526 0.08752 D40 -3.04272 -0.00262 0.00000 -0.01583 -0.01587 -3.05859 D41 0.11005 -0.00004 0.00000 0.00234 0.00234 0.11239 D42 -3.02858 -0.00003 0.00000 0.00188 0.00188 -3.02670 D43 -3.02774 0.00006 0.00000 0.00293 0.00293 -3.02481 D44 0.11682 0.00006 0.00000 0.00247 0.00247 0.11929 D45 -3.13155 0.00001 0.00000 -0.00023 -0.00023 -3.13178 D46 0.02100 0.00002 0.00000 0.00041 0.00041 0.02141 D47 0.00711 0.00001 0.00000 0.00022 0.00022 0.00733 D48 -3.12353 0.00002 0.00000 0.00086 0.00086 -3.12267 D49 3.13080 -0.00001 0.00000 0.00038 0.00038 3.13118 D50 -0.00666 -0.00001 0.00000 0.00070 0.00070 -0.00597 D51 -0.00800 -0.00001 0.00000 -0.00005 -0.00005 -0.00805 D52 3.13772 -0.00001 0.00000 0.00027 0.00027 3.13799 D53 -0.00182 0.00000 0.00000 -0.00032 -0.00032 -0.00215 D54 -3.13912 0.00000 0.00000 -0.00028 -0.00028 -3.13940 D55 3.12888 -0.00001 0.00000 -0.00095 -0.00095 3.12793 D56 -0.00841 -0.00001 0.00000 -0.00091 -0.00091 -0.00932 D57 -0.00282 0.00000 0.00000 0.00025 0.00025 -0.00257 D58 -3.14014 0.00000 0.00000 0.00036 0.00036 -3.13978 D59 3.13446 0.00000 0.00000 0.00021 0.00021 3.13467 D60 -0.00286 0.00000 0.00000 0.00032 0.00032 -0.00254 D61 0.00196 0.00000 0.00000 -0.00008 -0.00008 0.00188 D62 -3.13805 0.00000 0.00000 0.00023 0.00023 -3.13782 D63 3.13927 0.00000 0.00000 -0.00019 -0.00019 3.13908 D64 -0.00074 0.00000 0.00000 0.00013 0.00013 -0.00061 D65 0.00356 0.00000 0.00000 -0.00001 -0.00001 0.00355 D66 3.14100 0.00001 0.00000 -0.00034 -0.00034 3.14066 D67 -3.13960 0.00000 0.00000 -0.00033 -0.00033 -3.13993 D68 -0.00216 0.00000 0.00000 -0.00066 -0.00066 -0.00282 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.105423 0.001800 NO RMS Displacement 0.028083 0.001200 NO Predicted change in Energy=-6.271465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236519 1.037352 -0.075370 2 6 0 1.991138 1.262770 1.277826 3 6 0 1.253005 0.346932 2.049953 4 6 0 0.760833 -0.806726 1.408499 5 6 0 1.004834 -1.032306 0.057511 6 6 0 1.744777 -0.113095 -0.692911 7 1 0 1.931309 -0.292787 -1.748169 8 1 0 0.612866 -1.928797 -0.416065 9 1 0 0.174885 -1.529182 1.969145 10 6 0 1.037772 0.635641 3.472232 11 6 0 0.447101 -0.155540 4.389940 12 6 0 0.384430 0.166251 5.820631 13 6 0 0.874172 -0.634795 6.787925 14 6 0 0.963188 -0.348099 8.223973 15 6 0 0.409961 0.801296 8.821648 16 6 0 0.535571 1.026733 10.188738 17 6 0 1.214212 0.111180 10.999247 18 6 0 1.763788 -1.035745 10.425421 19 6 0 1.636774 -1.261119 9.056130 20 1 0 2.068172 -2.156721 8.614596 21 1 0 2.290739 -1.757342 11.044249 22 1 0 1.308623 0.290144 12.066782 23 1 0 0.098363 1.920026 10.627492 24 1 0 -0.132427 1.519700 8.213837 25 1 0 1.249852 -1.615768 6.493804 26 1 0 0.075292 1.180458 6.075710 27 1 0 0.143825 -1.164066 4.107045 28 1 0 1.400364 1.610840 3.799920 29 1 0 2.377641 2.161369 1.753585 30 1 0 2.811097 1.761396 -0.647126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393616 0.000000 3 C 2.441511 1.407046 0.000000 4 C 2.789291 2.411129 1.408767 0.000000 5 C 2.412093 2.780169 2.435921 1.391256 0.000000 6 C 1.395241 2.416093 2.824317 2.421817 1.398427 7 H 2.158861 3.402938 3.910891 3.405687 2.160029 8 H 3.398583 3.867170 3.416133 2.147084 1.087018 9 H 3.875238 3.401719 2.165335 1.086094 2.142439 10 C 3.766145 2.473382 1.467159 2.533004 3.800454 11 C 4.956209 3.752454 2.525371 3.067810 4.455303 12 C 6.241144 4.941754 3.873639 4.533791 5.919036 13 C 7.194226 5.933764 4.853420 5.383366 6.743409 14 C 8.509991 7.204203 6.219774 6.833884 8.195180 15 C 9.085646 7.721549 6.839080 7.593656 8.973631 16 C 10.404097 9.032095 8.198577 8.972452 10.348991 17 C 11.160199 9.820173 8.952483 9.645234 11.003317 18 C 10.713908 9.434689 8.504185 9.075420 10.395652 19 C 9.435410 8.185206 7.198585 7.711031 9.023682 20 H 9.259911 8.094878 7.072999 7.447110 8.695902 21 H 11.465566 10.227114 9.295280 9.802651 11.085470 22 H 12.200457 10.854188 10.017144 10.728568 12.085683 23 H 10.949981 9.561947 8.796704 9.636590 11.011924 24 H 8.634554 7.258360 6.425596 7.247261 8.621587 25 H 7.153084 6.003492 4.857985 5.172428 6.467328 26 H 6.521285 5.166907 4.276505 5.118762 6.479127 27 H 5.168966 4.160118 2.782988 2.791154 4.142152 28 H 4.005735 2.613642 2.163692 3.460133 4.598727 29 H 2.151373 1.087755 2.155185 3.397461 3.867923 30 H 1.086869 2.150907 3.420905 3.876136 3.400569 6 7 8 9 10 6 C 0.000000 7 H 1.086578 0.000000 8 H 2.157461 2.487835 0.000000 9 H 3.399471 4.293264 2.457792 0.000000 10 C 4.290557 5.377079 4.677151 2.773139 0.000000 11 C 5.246060 6.316494 5.125388 2.796649 1.347979 12 C 6.659940 7.738881 6.583143 4.213353 2.482369 13 C 7.549373 8.608102 7.323946 4.950715 3.554517 14 C 8.954158 10.019179 8.790426 6.413989 4.853076 15 C 9.651149 10.734642 9.634828 7.241767 5.388676 16 C 11.007801 12.090449 11.009222 8.615365 6.746600 17 C 11.706338 12.773959 11.611738 9.236543 7.547327 18 C 11.156566 12.197391 10.938921 8.618394 7.188009 19 C 9.816997 10.851604 9.550741 7.241156 5.927598 20 H 9.534710 10.529952 9.150011 6.938326 5.941626 21 H 11.864340 12.880997 11.583758 9.321289 8.039387 22 H 12.773512 13.841258 12.697607 10.322673 8.605755 23 H 11.618769 12.704851 11.706336 9.320401 7.330067 24 H 9.247707 10.333716 9.323240 6.956027 4.963239 25 H 7.358795 8.375249 6.946224 4.651408 3.774085 26 H 7.090465 8.174860 7.218005 4.920970 2.828655 27 H 5.167898 6.183669 4.611218 2.169076 2.107385 28 H 4.824532 5.889566 5.560909 3.835788 1.090810 29 H 3.399860 4.299346 4.954924 4.303344 2.660234 30 H 2.157048 2.491183 4.301527 4.962095 4.623972 11 12 13 14 15 11 C 0.000000 12 C 1.467771 0.000000 13 C 2.482419 1.348028 0.000000 14 C 3.873401 2.524990 1.467090 0.000000 15 C 4.533977 3.067579 2.532563 1.408682 0.000000 16 C 5.918754 4.454619 3.800112 2.435841 1.391235 17 C 6.659019 5.244963 4.290377 2.824198 2.421780 18 C 6.239828 4.954949 3.766106 2.441350 2.789204 19 C 4.940744 3.751561 2.473580 1.407057 2.411142 20 H 4.947758 4.004676 2.660568 2.155154 3.397410 21 H 7.088343 5.883912 4.624184 3.420865 3.876069 22 H 7.737877 6.315369 5.376857 3.910736 3.405843 23 H 6.583058 5.124791 4.676672 3.416024 2.147027 24 H 4.214792 2.797571 2.772781 2.165444 1.086150 25 H 2.683825 2.092298 1.090849 2.163942 3.459259 26 H 2.182877 1.090527 2.107274 2.782064 2.792121 27 H 1.090473 2.182661 2.828543 4.276243 5.114778 28 H 2.092112 2.683698 3.774643 4.858067 5.182086 29 H 4.005674 4.949166 5.951767 7.082657 7.461841 30 H 5.885164 7.089787 8.048192 9.303824 9.815545 16 17 18 19 20 16 C 0.000000 17 C 1.398469 0.000000 18 C 2.412126 1.395259 0.000000 19 C 2.780236 2.416085 1.393515 0.000000 20 H 3.867966 3.399879 2.151354 1.087731 0.000000 21 H 3.400528 2.156922 1.086889 2.150936 2.472297 22 H 2.160375 1.086541 2.158523 3.402664 4.299028 23 H 1.087028 2.157602 3.398685 3.867244 4.954974 24 H 2.142305 3.399393 3.875182 3.401835 4.303407 25 H 4.598428 4.825208 4.007265 2.615530 2.336672 26 H 4.141556 5.165434 5.165517 4.157214 4.642658 27 H 6.476114 7.090446 6.524004 5.170276 5.000649 28 H 6.473488 7.356218 7.143792 5.994313 6.149926 29 H 8.708181 9.541441 9.262780 8.098733 8.112654 30 H 11.096562 11.870604 11.468311 10.230728 10.083802 21 22 23 24 25 21 H 0.000000 22 H 2.490446 0.000000 23 H 4.301539 2.488534 0.000000 24 H 4.962053 4.293438 2.457490 0.000000 25 H 4.670122 5.890164 5.560139 3.834106 0.000000 26 H 6.182658 6.181157 4.611531 2.174815 3.061581 27 H 7.286016 8.174894 7.213177 4.913722 2.669073 28 H 8.038516 8.372196 6.957482 4.673374 4.206028 29 H 10.083665 10.535953 9.165129 6.960391 6.165092 30 H 12.220497 12.886639 11.597461 9.340204 8.052056 26 27 28 29 30 26 H 0.000000 27 H 3.062211 0.000000 28 H 2.668382 3.061588 0.000000 29 H 4.994373 4.646206 2.333589 0.000000 30 H 7.281390 6.186664 4.667874 2.472099 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2914628 0.1464537 0.1429879 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1986042448 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004113 -0.000334 0.000090 Rot= 1.000000 0.000011 0.000013 -0.000031 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105810078 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006093 -0.000015789 -0.000025302 2 6 0.000002709 0.000005444 0.000083247 3 6 -0.000066505 -0.000044163 0.000005441 4 6 0.000084637 0.000064299 -0.000019164 5 6 -0.000049014 -0.000038311 -0.000013324 6 6 -0.000021682 -0.000005361 0.000000322 7 1 0.000046637 0.000041727 0.000002620 8 1 -0.000004407 -0.000002113 0.000036372 9 1 -0.000025880 -0.000027317 0.000011907 10 6 -0.007109744 0.004054424 -0.001211090 11 6 0.007100613 -0.007948306 0.002080318 12 6 0.007395342 0.007764410 -0.001358410 13 6 -0.007263117 -0.003926125 0.000482125 14 6 -0.000060070 0.000083640 -0.000019171 15 6 0.000011756 -0.000050706 0.000040938 16 6 0.000027310 0.000023136 0.000115512 17 6 -0.000009651 0.000005678 -0.000036519 18 6 -0.000015275 0.000015323 0.000094578 19 6 0.000004752 0.000006868 -0.000169055 20 1 0.000008214 -0.000031538 0.000079035 21 1 0.000017297 -0.000002008 -0.000021277 22 1 0.000003472 0.000010248 0.000018911 23 1 -0.000014710 -0.000014987 -0.000026372 24 1 0.000012363 -0.000016431 -0.000059829 25 1 0.000023890 0.000031825 0.000018322 26 1 -0.000060686 0.000000993 -0.000100593 27 1 -0.000072604 0.000016761 0.000070853 28 1 0.000023711 -0.000024147 -0.000008760 29 1 0.000012692 0.000012226 -0.000060911 30 1 -0.000008144 0.000010301 -0.000010725 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948306 RMS 0.002032377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008659074 RMS 0.001015723 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.57D-05 DEPred=-6.27D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 9.9379D-01 2.9877D-01 Trust test= 1.05D+00 RLast= 9.96D-02 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00217 0.01069 0.01731 0.01818 Eigenvalues --- 0.01969 0.02044 0.02065 0.02088 0.02105 Eigenvalues --- 0.02145 0.02161 0.02166 0.02227 0.02321 Eigenvalues --- 0.02358 0.02401 0.02466 0.02552 0.02591 Eigenvalues --- 0.02621 0.02729 0.02758 0.02773 0.02840 Eigenvalues --- 0.03008 0.11905 0.12049 0.12190 0.12669 Eigenvalues --- 0.13294 0.14000 0.14291 0.14686 0.14873 Eigenvalues --- 0.15307 0.15745 0.15877 0.15956 0.16002 Eigenvalues --- 0.16558 0.18314 0.19687 0.20493 0.21121 Eigenvalues --- 0.21944 0.22054 0.22322 0.22903 0.23162 Eigenvalues --- 0.23820 0.25503 0.32734 0.33547 0.34049 Eigenvalues --- 0.34800 0.34940 0.35001 0.35077 0.35109 Eigenvalues --- 0.35149 0.35182 0.35201 0.35214 0.35230 Eigenvalues --- 0.35285 0.35337 0.35435 0.35891 0.37934 Eigenvalues --- 0.38547 0.41762 0.42213 0.42532 0.42745 Eigenvalues --- 0.44595 0.45612 0.46388 0.47643 0.48634 Eigenvalues --- 0.48814 0.57287 0.578371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04970472D-06 EMin= 1.56113155D-03 Quartic linear search produced a step of 0.08157. Iteration 1 RMS(Cart)= 0.00329538 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 0.00002 0.00001 0.00003 0.00003 2.63358 R2 2.63662 -0.00002 -0.00001 -0.00001 -0.00002 2.63660 R3 2.05388 0.00001 -0.00001 0.00004 0.00003 2.05391 R4 2.65893 0.00002 -0.00004 0.00008 0.00004 2.65897 R5 2.05556 -0.00001 0.00000 -0.00004 -0.00004 2.05552 R6 2.66218 -0.00003 -0.00002 -0.00008 -0.00010 2.66208 R7 2.77253 -0.00002 0.00010 -0.00008 0.00002 2.77255 R8 2.62909 -0.00001 0.00000 -0.00001 0.00000 2.62909 R9 2.05242 0.00004 -0.00001 0.00011 0.00010 2.05252 R10 2.64264 0.00004 -0.00001 0.00008 0.00006 2.64271 R11 2.05417 -0.00001 0.00000 -0.00004 -0.00004 2.05413 R12 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05332 R13 2.54731 0.00008 -0.00013 0.00018 0.00005 2.54736 R14 2.06133 -0.00002 0.00000 -0.00007 -0.00006 2.06127 R15 2.77369 -0.00007 0.00048 -0.00032 0.00016 2.77384 R16 2.06070 -0.00001 0.00001 -0.00008 -0.00006 2.06063 R17 2.54740 0.00004 -0.00013 0.00007 -0.00005 2.54735 R18 2.06080 0.00000 0.00001 -0.00003 -0.00002 2.06078 R19 2.77240 0.00002 0.00009 0.00002 0.00011 2.77251 R20 2.06141 -0.00003 0.00000 -0.00010 -0.00010 2.06131 R21 2.66202 -0.00003 -0.00002 -0.00006 -0.00008 2.66194 R22 2.65895 0.00001 -0.00003 0.00003 -0.00001 2.65895 R23 2.62905 0.00006 0.00000 0.00013 0.00012 2.62918 R24 2.05253 0.00002 -0.00001 0.00005 0.00004 2.05257 R25 2.64272 -0.00003 -0.00001 -0.00007 -0.00008 2.64265 R26 2.05418 -0.00002 0.00000 -0.00006 -0.00005 2.05413 R27 2.63666 0.00000 -0.00001 0.00000 0.00000 2.63666 R28 2.05327 0.00002 -0.00001 0.00007 0.00006 2.05333 R29 2.63336 0.00008 -0.00001 0.00023 0.00022 2.63358 R30 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05551 A1 2.09565 0.00002 -0.00002 0.00011 0.00010 2.09574 A2 2.08993 0.00000 0.00001 -0.00002 -0.00002 2.08991 A3 2.09761 -0.00001 0.00001 -0.00009 -0.00008 2.09753 A4 2.11756 -0.00002 0.00000 -0.00009 -0.00009 2.11747 A5 2.08950 -0.00006 0.00004 -0.00043 -0.00039 2.08910 A6 2.07612 0.00007 -0.00004 0.00052 0.00048 2.07661 A7 2.05605 -0.00001 0.00002 -0.00007 -0.00005 2.05601 A8 2.07242 0.00002 -0.00002 0.00013 0.00011 2.07252 A9 2.15471 -0.00001 0.00000 -0.00006 -0.00006 2.15465 A10 2.11024 0.00004 -0.00002 0.00022 0.00019 2.11043 A11 2.09228 -0.00001 0.00000 0.00001 0.00001 2.09229 A12 2.08062 -0.00003 0.00002 -0.00023 -0.00021 2.08042 A13 2.10285 -0.00003 0.00001 -0.00016 -0.00016 2.10270 A14 2.08695 -0.00002 0.00003 -0.00019 -0.00017 2.08678 A15 2.09338 0.00005 -0.00003 0.00036 0.00033 2.09370 A16 2.08400 0.00000 0.00001 -0.00001 0.00000 2.08400 A17 2.10099 -0.00006 0.00004 -0.00050 -0.00045 2.10054 A18 2.09819 0.00006 -0.00005 0.00050 0.00045 2.09864 A19 2.22530 -0.00003 0.00000 -0.00011 -0.00011 2.22519 A20 2.00246 0.00000 -0.00002 0.00009 0.00007 2.00252 A21 2.05541 0.00003 0.00002 0.00002 0.00004 2.05546 A22 2.15752 0.00018 0.00014 -0.00028 -0.00016 2.15736 A23 2.08069 0.00076 0.00036 0.00052 0.00087 2.08156 A24 2.03058 -0.00027 -0.00002 -0.00015 -0.00018 2.03040 A25 2.15753 0.00024 0.00014 0.00017 0.00029 2.15782 A26 2.03085 -0.00032 0.00000 -0.00069 -0.00071 2.03014 A27 2.08036 0.00076 0.00035 0.00051 0.00084 2.08120 A28 2.22471 -0.00007 -0.00002 -0.00029 -0.00030 2.22441 A29 2.05559 0.00005 0.00002 0.00017 0.00019 2.05578 A30 2.00287 0.00002 -0.00001 0.00012 0.00011 2.00299 A31 2.15426 0.00000 -0.00002 0.00003 0.00000 2.15427 A32 2.07276 0.00003 0.00000 0.00013 0.00013 2.07289 A33 2.05616 -0.00003 0.00003 -0.00016 -0.00013 2.05603 A34 2.11026 0.00005 -0.00002 0.00027 0.00025 2.11051 A35 2.09251 -0.00009 0.00004 -0.00064 -0.00059 2.09192 A36 2.08036 0.00003 -0.00003 0.00037 0.00035 2.08071 A37 2.10277 -0.00002 0.00000 -0.00012 -0.00012 2.10266 A38 2.08687 -0.00001 0.00002 -0.00011 -0.00009 2.08678 A39 2.09353 0.00003 -0.00002 0.00023 0.00021 2.09374 A40 2.08397 -0.00001 0.00000 -0.00006 -0.00006 2.08391 A41 2.09875 0.00000 0.00000 0.00002 0.00002 2.09877 A42 2.10046 0.00001 0.00000 0.00004 0.00004 2.10049 A43 2.09574 0.00002 -0.00001 0.00014 0.00013 2.09587 A44 2.09735 0.00001 -0.00001 0.00011 0.00009 2.09744 A45 2.09010 -0.00003 0.00002 -0.00025 -0.00023 2.08987 A46 2.11744 -0.00002 0.00000 -0.00007 -0.00008 2.11737 A47 2.07609 0.00009 -0.00005 0.00069 0.00064 2.07673 A48 2.08964 -0.00008 0.00006 -0.00062 -0.00056 2.08908 D1 0.00267 0.00000 -0.00002 -0.00010 -0.00012 0.00255 D2 3.14107 0.00000 -0.00002 0.00014 0.00013 3.14120 D3 -3.14005 0.00000 0.00000 -0.00027 -0.00027 -3.14032 D4 -0.00164 0.00000 0.00000 -0.00003 -0.00002 -0.00167 D5 0.00144 0.00000 -0.00001 0.00016 0.00015 0.00159 D6 3.13928 0.00001 -0.00003 0.00043 0.00040 3.13968 D7 -3.13903 0.00001 -0.00003 0.00033 0.00030 -3.13873 D8 -0.00118 0.00001 -0.00005 0.00060 0.00055 -0.00063 D9 -0.00611 0.00000 0.00002 0.00016 0.00018 -0.00593 D10 3.13305 0.00000 0.00003 0.00012 0.00015 3.13320 D11 3.13864 0.00000 0.00002 -0.00008 -0.00006 3.13858 D12 -0.00538 0.00000 0.00003 -0.00012 -0.00009 -0.00547 D13 0.00561 -0.00001 0.00000 -0.00028 -0.00028 0.00533 D14 -3.12654 0.00000 -0.00005 0.00012 0.00007 -3.12647 D15 -3.13343 0.00000 -0.00001 -0.00024 -0.00025 -3.13368 D16 0.01760 0.00000 -0.00005 0.00016 0.00011 0.01771 D17 -3.05131 0.00000 -0.00036 -0.00008 -0.00044 -3.05175 D18 0.09727 0.00000 -0.00028 -0.00057 -0.00085 0.09643 D19 0.08771 0.00000 -0.00035 -0.00012 -0.00047 0.08724 D20 -3.04689 0.00000 -0.00027 -0.00061 -0.00088 -3.04777 D21 -0.00170 0.00001 -0.00002 0.00034 0.00032 -0.00138 D22 -3.13928 0.00000 0.00000 -0.00001 -0.00001 -3.13929 D23 3.13052 0.00000 0.00002 -0.00005 -0.00003 3.13049 D24 -0.00706 -0.00001 0.00004 -0.00040 -0.00036 -0.00743 D25 -0.00192 -0.00001 0.00003 -0.00028 -0.00025 -0.00217 D26 -3.13977 -0.00001 0.00005 -0.00055 -0.00050 -3.14027 D27 3.13566 0.00000 0.00001 0.00007 0.00008 3.13574 D28 -0.00220 0.00000 0.00003 -0.00020 -0.00017 -0.00236 D29 3.04042 0.00219 0.00160 0.00093 0.00253 3.04295 D30 0.08717 -0.00215 -0.00126 0.00031 -0.00095 0.08622 D31 -0.10835 0.00220 0.00151 0.00143 0.00295 -0.10541 D32 -3.06160 -0.00215 -0.00134 0.00081 -0.00054 -3.06213 D33 -2.13628 -0.00866 0.00000 0.00000 0.00000 -2.13628 D34 0.82155 -0.00434 0.00284 -0.00006 0.00279 0.82433 D35 0.82192 -0.00433 0.00282 0.00067 0.00349 0.82542 D36 -2.50343 -0.00001 0.00567 0.00062 0.00628 -2.49715 D37 3.04043 0.00217 0.00163 0.00031 0.00194 3.04237 D38 -0.10567 0.00218 0.00158 0.00091 0.00250 -0.10318 D39 0.08752 -0.00215 -0.00124 0.00048 -0.00076 0.08675 D40 -3.05859 -0.00214 -0.00129 0.00109 -0.00021 -3.05880 D41 0.11239 0.00000 0.00019 -0.00043 -0.00024 0.11214 D42 -3.02670 0.00000 0.00015 -0.00043 -0.00027 -3.02697 D43 -3.02481 -0.00001 0.00024 -0.00102 -0.00078 -3.02559 D44 0.11929 -0.00001 0.00020 -0.00101 -0.00081 0.11848 D45 -3.13178 0.00000 -0.00002 0.00006 0.00004 -3.13175 D46 0.02141 0.00000 0.00003 -0.00037 -0.00033 0.02107 D47 0.00733 0.00000 0.00002 0.00005 0.00007 0.00739 D48 -3.12267 -0.00001 0.00007 -0.00038 -0.00031 -3.12298 D49 3.13118 0.00000 0.00003 -0.00005 -0.00002 3.13116 D50 -0.00597 -0.00001 0.00006 -0.00053 -0.00047 -0.00644 D51 -0.00805 0.00000 0.00000 -0.00004 -0.00005 -0.00810 D52 3.13799 -0.00001 0.00002 -0.00052 -0.00050 3.13749 D53 -0.00215 0.00000 -0.00003 0.00001 -0.00001 -0.00216 D54 -3.13940 0.00000 -0.00002 0.00020 0.00018 -3.13922 D55 3.12793 0.00001 -0.00008 0.00043 0.00035 3.12828 D56 -0.00932 0.00001 -0.00007 0.00061 0.00054 -0.00878 D57 -0.00257 0.00000 0.00002 -0.00008 -0.00006 -0.00263 D58 -3.13978 0.00000 0.00003 -0.00012 -0.00009 -3.13986 D59 3.13467 -0.00001 0.00002 -0.00027 -0.00025 3.13442 D60 -0.00254 -0.00001 0.00003 -0.00030 -0.00028 -0.00282 D61 0.00188 0.00000 -0.00001 0.00008 0.00008 0.00196 D62 -3.13782 0.00000 0.00002 -0.00017 -0.00016 -3.13797 D63 3.13908 0.00000 -0.00002 0.00012 0.00010 3.13919 D64 -0.00061 0.00000 0.00001 -0.00014 -0.00013 -0.00074 D65 0.00355 0.00000 0.00000 -0.00002 -0.00002 0.00353 D66 3.14066 0.00001 -0.00003 0.00047 0.00044 3.14110 D67 -3.13993 0.00000 -0.00003 0.00024 0.00021 -3.13972 D68 -0.00282 0.00001 -0.00005 0.00072 0.00067 -0.00215 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012548 0.001800 NO RMS Displacement 0.003295 0.001200 NO Predicted change in Energy=-9.368091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235468 1.037392 -0.076905 2 6 0 1.992742 1.262085 1.276907 3 6 0 1.254568 0.346623 2.049481 4 6 0 0.759886 -0.805806 1.407864 5 6 0 1.001091 -1.030669 0.056256 6 6 0 1.741157 -0.111860 -0.694600 7 1 0 1.926235 -0.290646 -1.750261 8 1 0 0.607059 -1.926350 -0.417096 9 1 0 0.173747 -1.527945 1.968819 10 6 0 1.041893 0.634359 3.472356 11 6 0 0.451114 -0.156770 4.390077 12 6 0 0.388434 0.165322 5.820785 13 6 0 0.878004 -0.635282 6.788493 14 6 0 0.964579 -0.348422 8.224716 15 6 0 0.409147 0.800309 8.821524 16 6 0 0.532354 1.026264 10.188814 17 6 0 1.210850 0.111679 11.000466 18 6 0 1.762570 -1.034692 10.427591 19 6 0 1.637945 -1.260535 9.058039 20 1 0 2.070902 -2.156115 8.617999 21 1 0 2.289602 -1.755578 11.047168 22 1 0 1.303527 0.290950 12.068136 23 1 0 0.093202 1.919055 10.626579 24 1 0 -0.132824 1.517869 8.212310 25 1 0 1.255926 -1.615450 6.494752 26 1 0 0.076672 1.178937 6.074981 27 1 0 0.144553 -1.164268 4.107190 28 1 0 1.407004 1.608395 3.800590 29 1 0 2.381352 2.159953 1.752286 30 1 0 2.809922 1.761196 -0.649119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393632 0.000000 3 C 2.441484 1.407068 0.000000 4 C 2.789132 2.411070 1.408714 0.000000 5 C 2.412114 2.780303 2.436007 1.391254 0.000000 6 C 1.395231 2.416166 2.824350 2.421736 1.398460 7 H 2.158572 3.402815 3.910919 3.405806 2.160331 8 H 3.398707 3.867283 3.416090 2.146964 1.086999 9 H 3.875130 3.401728 2.165337 1.086147 2.142354 10 C 3.766206 2.473489 1.467172 2.532929 3.800489 11 C 4.956195 3.752545 2.525338 3.067602 4.455130 12 C 6.241377 4.942015 3.873731 4.533756 5.919083 13 C 7.195431 5.934662 4.854294 5.384626 6.744961 14 C 8.511906 7.205754 6.220989 6.835245 8.196983 15 C 9.087007 7.722839 6.839674 7.593746 8.974007 16 C 10.406042 9.033849 8.199528 8.972923 10.349852 17 C 11.163106 9.822545 8.954175 9.646925 11.005666 18 C 10.717350 9.437329 8.506400 9.078174 10.399253 19 C 9.438469 8.187522 7.200682 7.713816 9.027211 20 H 9.264282 8.098261 7.076406 7.451721 8.701412 21 H 11.469464 10.229977 9.297792 9.806034 11.089902 22 H 12.203594 10.856737 10.018930 10.730323 12.088152 23 H 10.951310 9.563275 8.797041 9.636080 11.011669 24 H 8.634277 7.258324 6.424729 7.245473 8.619862 25 H 7.154282 6.004083 4.859030 5.174748 6.470019 26 H 6.521207 5.167180 4.276078 5.117419 6.477806 27 H 5.169708 4.160948 2.783719 2.791682 4.142653 28 H 4.005916 2.613808 2.163721 3.460096 4.598855 29 H 2.151131 1.087736 2.155489 3.397573 3.868036 30 H 1.086885 2.150924 3.420904 3.875993 3.400578 6 7 8 9 10 6 C 0.000000 7 H 1.086572 0.000000 8 H 2.157674 2.488590 0.000000 9 H 3.399393 4.293446 2.457453 0.000000 10 C 4.290609 5.377120 4.676980 2.773059 0.000000 11 C 5.245967 6.316460 5.124904 2.796345 1.348005 12 C 6.660100 7.739088 6.582860 4.213181 2.482363 13 C 7.550872 8.609755 7.325351 4.951978 3.554660 14 C 8.956184 10.021391 8.791961 6.415056 4.853531 15 C 9.652094 10.735659 9.634622 7.241253 5.389017 16 C 11.009325 12.092092 11.009489 8.615156 6.747150 17 C 11.709217 12.777116 11.613735 9.237673 7.548125 18 C 11.160431 12.201659 10.942463 8.620818 7.188909 19 C 9.820595 10.855559 9.554278 7.243786 5.928386 20 H 9.540032 10.535736 9.155794 6.943010 5.943336 21 H 11.868939 12.886127 11.588334 9.324436 8.040296 22 H 12.776588 13.844643 12.699705 10.323807 8.606615 23 H 11.619357 12.705470 11.705296 9.319072 7.330305 24 H 9.246668 10.332632 9.320768 6.953571 4.962632 25 H 7.360911 8.377629 6.949197 4.654336 3.773901 26 H 7.089704 8.174043 7.216037 4.919066 2.828759 27 H 5.168548 6.184443 4.611273 2.169273 2.107912 28 H 4.824693 5.889644 5.560864 3.835745 1.090776 29 H 3.399740 4.298884 4.955018 4.303603 2.660870 30 H 2.157004 2.490677 4.301678 4.962002 4.624094 11 12 13 14 15 11 C 0.000000 12 C 1.467855 0.000000 13 C 2.482661 1.348000 0.000000 14 C 3.873607 2.524828 1.467147 0.000000 15 C 4.533815 3.067258 2.532580 1.408640 0.000000 16 C 5.918743 4.454393 3.800316 2.436035 1.391301 17 C 6.659317 5.244839 4.290624 2.824382 2.421720 18 C 6.240372 4.954891 3.766301 2.441396 2.788984 19 C 4.941330 3.751554 2.473721 1.407053 2.411008 20 H 4.949386 4.005518 2.661397 2.155545 3.397542 21 H 7.088942 5.883824 4.624283 3.420821 3.875844 22 H 7.738194 6.315265 5.377138 3.910954 3.405856 23 H 6.582637 5.124294 4.676693 3.416094 2.147007 24 H 4.213652 2.796513 2.772199 2.165062 1.086171 25 H 2.684237 2.092349 1.090797 2.164028 3.459305 26 H 2.182481 1.090517 2.107753 2.782547 2.792382 27 H 1.090440 2.182590 2.829693 4.276923 5.114149 28 H 2.092135 2.683493 3.773790 4.857753 5.182519 29 H 4.006366 4.950046 5.952879 7.084599 7.464071 30 H 5.885241 7.090139 8.049439 9.305951 9.817337 16 17 18 19 20 16 C 0.000000 17 C 1.398428 0.000000 18 C 2.412050 1.395258 0.000000 19 C 2.780366 2.416279 1.393632 0.000000 20 H 3.868091 3.399813 2.151112 1.087727 0.000000 21 H 3.400491 2.156974 1.086884 2.150898 2.471664 22 H 2.160381 1.086576 2.158572 3.402885 4.298888 23 H 1.086999 2.157669 3.398676 3.867342 4.955068 24 H 2.142594 3.399507 3.874991 3.401531 4.303388 25 H 4.598729 4.825605 4.007642 2.615787 2.337666 26 H 4.141808 5.165830 5.166006 4.157792 4.643971 27 H 6.475723 7.091000 6.525507 5.172079 5.004196 28 H 6.474048 7.356415 7.143492 5.993735 6.149774 29 H 8.710859 9.544335 9.265504 8.101014 8.115592 30 H 11.099020 11.873953 11.472029 10.233929 10.088159 21 22 23 24 25 21 H 0.000000 22 H 2.490582 0.000000 23 H 4.301627 2.488714 0.000000 24 H 4.961858 4.293697 2.457790 0.000000 25 H 4.670398 5.890606 5.560274 3.833578 0.000000 26 H 6.183129 6.181553 4.611408 2.174152 3.061936 27 H 7.287948 8.175424 7.211931 4.911498 2.671922 28 H 8.037922 8.372496 6.958212 4.673600 4.204107 29 H 10.086359 10.539053 9.167701 6.961700 6.165326 30 H 12.224629 12.890284 11.599433 9.340444 8.053045 26 27 28 29 30 26 H 0.000000 27 H 3.060625 0.000000 28 H 2.669658 3.061936 0.000000 29 H 4.995962 4.647503 2.334335 0.000000 30 H 7.281704 6.187488 4.668130 2.471725 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2951664 0.1463914 0.1429327 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1621084198 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000281 -0.000103 0.000049 Rot= 1.000000 -0.000004 -0.000002 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105811065 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001422 -0.000011146 -0.000011054 2 6 -0.000013251 -0.000003074 0.000028267 3 6 0.000002299 -0.000001160 0.000010387 4 6 0.000002994 0.000011588 -0.000019539 5 6 0.000009950 -0.000006637 -0.000006507 6 6 -0.000008415 -0.000001834 -0.000001756 7 1 0.000005185 0.000003863 -0.000003793 8 1 0.000000395 -0.000000246 0.000006827 9 1 0.000000986 -0.000001016 0.000008379 10 6 -0.007073131 0.003904364 -0.001183846 11 6 0.007003430 -0.007799634 0.002049587 12 6 0.007301245 0.007670687 -0.001393085 13 6 -0.007218331 -0.003779869 0.000514438 14 6 0.000000055 0.000010234 0.000012076 15 6 0.000005601 -0.000005095 0.000009497 16 6 -0.000002414 0.000005147 0.000006443 17 6 0.000005669 -0.000010502 -0.000006322 18 6 -0.000004462 0.000008236 0.000011653 19 6 -0.000002654 0.000005793 -0.000021261 20 1 0.000006005 -0.000003607 0.000015935 21 1 0.000007463 -0.000000986 -0.000004599 22 1 0.000000184 0.000002626 -0.000002762 23 1 -0.000007289 0.000001227 -0.000010333 24 1 -0.000003145 0.000001357 -0.000000209 25 1 0.000001074 -0.000000460 0.000008056 26 1 -0.000007684 -0.000002340 -0.000013255 27 1 -0.000006734 0.000000076 0.000008651 28 1 0.000000212 -0.000000749 -0.000004467 29 1 -0.000001067 0.000004541 -0.000006981 30 1 -0.000002745 -0.000001384 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.007799634 RMS 0.002004183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008566654 RMS 0.001004618 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.87D-07 DEPred=-9.37D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.91D-03 DXMaxT set to 5.91D-01 ITU= 0 1 0 Eigenvalues --- 0.00156 0.00217 0.01054 0.01731 0.01817 Eigenvalues --- 0.01966 0.02044 0.02065 0.02088 0.02104 Eigenvalues --- 0.02144 0.02160 0.02166 0.02227 0.02325 Eigenvalues --- 0.02358 0.02405 0.02469 0.02552 0.02589 Eigenvalues --- 0.02621 0.02729 0.02759 0.02782 0.02839 Eigenvalues --- 0.03001 0.11940 0.11996 0.12193 0.12576 Eigenvalues --- 0.13288 0.13752 0.14240 0.14564 0.14847 Eigenvalues --- 0.15309 0.15754 0.15866 0.15956 0.16003 Eigenvalues --- 0.16571 0.18264 0.19690 0.20493 0.21027 Eigenvalues --- 0.21928 0.22089 0.22312 0.22901 0.23149 Eigenvalues --- 0.23815 0.25492 0.32753 0.33582 0.34047 Eigenvalues --- 0.34800 0.34933 0.35000 0.35077 0.35108 Eigenvalues --- 0.35148 0.35180 0.35198 0.35215 0.35228 Eigenvalues --- 0.35291 0.35332 0.35435 0.35903 0.37902 Eigenvalues --- 0.38559 0.41748 0.42198 0.42547 0.42745 Eigenvalues --- 0.44578 0.45609 0.46389 0.47764 0.48689 Eigenvalues --- 0.48814 0.57294 0.578261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.69916811D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09013 -0.09013 Iteration 1 RMS(Cart)= 0.00052682 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 0.00002 0.00000 0.00004 0.00004 2.63363 R2 2.63660 0.00000 0.00000 -0.00001 -0.00001 2.63660 R3 2.05391 0.00000 0.00000 -0.00001 0.00000 2.05391 R4 2.65897 -0.00001 0.00000 -0.00004 -0.00003 2.65894 R5 2.05552 0.00000 0.00000 0.00001 0.00000 2.05553 R6 2.66208 0.00000 -0.00001 0.00001 0.00000 2.66208 R7 2.77255 0.00000 0.00000 -0.00001 0.00000 2.77255 R8 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R9 2.05252 0.00000 0.00001 0.00000 0.00001 2.05253 R10 2.64271 0.00000 0.00001 -0.00001 -0.00001 2.64270 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R12 2.05332 0.00000 0.00000 0.00001 0.00001 2.05334 R13 2.54736 0.00000 0.00000 -0.00002 -0.00002 2.54734 R14 2.06127 0.00000 -0.00001 0.00000 0.00000 2.06126 R15 2.77384 0.00000 0.00001 0.00002 0.00004 2.77388 R16 2.06063 0.00000 -0.00001 0.00000 -0.00001 2.06063 R17 2.54735 0.00000 0.00000 0.00000 -0.00001 2.54734 R18 2.06078 0.00000 0.00000 0.00000 -0.00001 2.06077 R19 2.77251 0.00001 0.00001 0.00003 0.00004 2.77255 R20 2.06131 0.00000 -0.00001 0.00000 -0.00001 2.06130 R21 2.66194 0.00000 -0.00001 0.00000 -0.00001 2.66193 R22 2.65895 0.00000 0.00000 -0.00001 -0.00001 2.65894 R23 2.62918 -0.00001 0.00001 -0.00003 -0.00001 2.62916 R24 2.05257 0.00000 0.00000 0.00000 0.00001 2.05257 R25 2.64265 0.00000 -0.00001 0.00002 0.00001 2.64265 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63666 -0.00001 0.00000 -0.00002 -0.00002 2.63664 R28 2.05333 0.00000 0.00001 -0.00001 -0.00001 2.05332 R29 2.63358 0.00000 0.00002 -0.00001 0.00001 2.63360 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09574 0.00001 0.00001 0.00004 0.00005 2.09579 A2 2.08991 0.00000 0.00000 -0.00002 -0.00002 2.08990 A3 2.09753 -0.00001 -0.00001 -0.00003 -0.00003 2.09750 A4 2.11747 0.00000 -0.00001 -0.00001 -0.00002 2.11745 A5 2.08910 -0.00001 -0.00004 -0.00002 -0.00005 2.08905 A6 2.07661 0.00001 0.00004 0.00003 0.00007 2.07668 A7 2.05601 -0.00001 0.00000 -0.00003 -0.00003 2.05597 A8 2.07252 0.00000 0.00001 0.00001 0.00002 2.07254 A9 2.15465 0.00000 -0.00001 0.00002 0.00001 2.15466 A10 2.11043 0.00001 0.00002 0.00005 0.00006 2.11050 A11 2.09229 -0.00001 0.00000 -0.00008 -0.00008 2.09222 A12 2.08042 0.00000 -0.00002 0.00003 0.00002 2.08043 A13 2.10270 0.00000 -0.00001 -0.00001 -0.00002 2.10267 A14 2.08678 0.00000 -0.00002 -0.00002 -0.00003 2.08675 A15 2.09370 0.00001 0.00003 0.00003 0.00006 2.09376 A16 2.08400 -0.00001 0.00000 -0.00003 -0.00003 2.08397 A17 2.10054 0.00000 -0.00004 0.00000 -0.00004 2.10049 A18 2.09864 0.00001 0.00004 0.00003 0.00008 2.09872 A19 2.22519 0.00000 -0.00001 0.00000 -0.00001 2.22518 A20 2.00252 0.00000 0.00001 -0.00003 -0.00002 2.00250 A21 2.05546 0.00001 0.00000 0.00002 0.00003 2.05549 A22 2.15736 0.00020 -0.00001 0.00002 0.00001 2.15737 A23 2.08156 0.00066 0.00008 0.00001 0.00009 2.08165 A24 2.03040 -0.00021 -0.00002 -0.00003 -0.00004 2.03036 A25 2.15782 0.00020 0.00003 0.00002 0.00004 2.15786 A26 2.03014 -0.00021 -0.00006 -0.00003 -0.00010 2.03004 A27 2.08120 0.00066 0.00008 0.00001 0.00009 2.08129 A28 2.22441 0.00000 -0.00003 -0.00001 -0.00004 2.22437 A29 2.05578 0.00001 0.00002 0.00005 0.00007 2.05585 A30 2.00299 -0.00001 0.00001 -0.00005 -0.00004 2.00295 A31 2.15427 0.00000 0.00000 0.00000 0.00000 2.15427 A32 2.07289 0.00000 0.00001 0.00000 0.00001 2.07289 A33 2.05603 0.00000 -0.00001 0.00000 -0.00001 2.05602 A34 2.11051 0.00001 0.00002 0.00001 0.00003 2.11053 A35 2.09192 0.00000 -0.00005 0.00003 -0.00002 2.09189 A36 2.08071 0.00000 0.00003 -0.00004 0.00000 2.08070 A37 2.10266 0.00000 -0.00001 -0.00001 -0.00002 2.10263 A38 2.08678 -0.00001 -0.00001 -0.00006 -0.00007 2.08671 A39 2.09374 0.00001 0.00002 0.00007 0.00009 2.09383 A40 2.08391 0.00000 -0.00001 0.00001 0.00000 2.08392 A41 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09876 A42 2.10049 0.00000 0.00000 0.00000 0.00001 2.10050 A43 2.09587 0.00000 0.00001 0.00000 0.00001 2.09588 A44 2.09744 0.00001 0.00001 0.00005 0.00005 2.09749 A45 2.08987 -0.00001 -0.00002 -0.00004 -0.00006 2.08981 A46 2.11737 0.00000 -0.00001 0.00000 -0.00001 2.11736 A47 2.07673 0.00002 0.00006 0.00008 0.00014 2.07687 A48 2.08908 -0.00002 -0.00005 -0.00008 -0.00013 2.08895 D1 0.00255 0.00000 -0.00001 0.00004 0.00003 0.00258 D2 3.14120 0.00000 0.00001 0.00002 0.00003 3.14123 D3 -3.14032 0.00000 -0.00002 0.00005 0.00002 -3.14029 D4 -0.00167 0.00000 0.00000 0.00002 0.00002 -0.00164 D5 0.00159 0.00000 0.00001 -0.00004 -0.00003 0.00156 D6 3.13968 0.00000 0.00004 0.00000 0.00003 3.13972 D7 -3.13873 0.00000 0.00003 -0.00005 -0.00002 -3.13875 D8 -0.00063 0.00000 0.00005 -0.00001 0.00004 -0.00059 D9 -0.00593 0.00000 0.00002 -0.00008 -0.00007 -0.00600 D10 3.13320 0.00000 0.00001 -0.00005 -0.00003 3.13317 D11 3.13858 0.00000 -0.00001 -0.00006 -0.00006 3.13852 D12 -0.00547 0.00000 -0.00001 -0.00002 -0.00003 -0.00550 D13 0.00533 0.00000 -0.00003 0.00013 0.00010 0.00543 D14 -3.12647 0.00000 0.00001 0.00000 0.00001 -3.12646 D15 -3.13368 0.00000 -0.00002 0.00009 0.00007 -3.13361 D16 0.01771 0.00000 0.00001 -0.00003 -0.00003 0.01768 D17 -3.05175 0.00000 -0.00004 0.00006 0.00002 -3.05173 D18 0.09643 0.00000 -0.00008 0.00004 -0.00004 0.09639 D19 0.08724 0.00000 -0.00004 0.00009 0.00005 0.08729 D20 -3.04777 0.00000 -0.00008 0.00007 -0.00001 -3.04778 D21 -0.00138 0.00000 0.00003 -0.00013 -0.00010 -0.00148 D22 -3.13929 0.00000 0.00000 -0.00004 -0.00004 -3.13933 D23 3.13049 0.00000 0.00000 -0.00001 -0.00001 3.13048 D24 -0.00743 0.00000 -0.00003 0.00009 0.00006 -0.00737 D25 -0.00217 0.00000 -0.00002 0.00009 0.00007 -0.00210 D26 -3.14027 0.00000 -0.00005 0.00005 0.00001 -3.14026 D27 3.13574 0.00000 0.00001 -0.00001 0.00000 3.13574 D28 -0.00236 0.00000 -0.00002 -0.00005 -0.00006 -0.00243 D29 3.04295 0.00214 0.00023 -0.00002 0.00021 3.04315 D30 0.08622 -0.00214 -0.00009 -0.00007 -0.00016 0.08606 D31 -0.10541 0.00214 0.00027 0.00000 0.00027 -0.10514 D32 -3.06213 -0.00214 -0.00005 -0.00005 -0.00010 -3.06223 D33 -2.13628 -0.00857 0.00000 0.00000 0.00000 -2.13628 D34 0.82433 -0.00433 0.00025 -0.00005 0.00020 0.82453 D35 0.82542 -0.00433 0.00031 0.00005 0.00037 0.82578 D36 -2.49715 -0.00009 0.00057 0.00000 0.00057 -2.49659 D37 3.04237 0.00213 0.00018 -0.00008 0.00009 3.04247 D38 -0.10318 0.00213 0.00023 -0.00007 0.00015 -0.10302 D39 0.08675 -0.00214 -0.00007 -0.00003 -0.00010 0.08665 D40 -3.05880 -0.00214 -0.00002 -0.00002 -0.00004 -3.05883 D41 0.11214 0.00000 -0.00002 0.00064 0.00062 0.11276 D42 -3.02697 0.00000 -0.00002 0.00061 0.00058 -3.02639 D43 -3.02559 0.00000 -0.00007 0.00063 0.00056 -3.02503 D44 0.11848 0.00000 -0.00007 0.00060 0.00052 0.11900 D45 -3.13175 0.00000 0.00000 -0.00002 -0.00001 -3.13176 D46 0.02107 0.00000 -0.00003 0.00009 0.00006 0.02113 D47 0.00739 0.00000 0.00001 0.00002 0.00002 0.00742 D48 -3.12298 0.00000 -0.00003 0.00013 0.00010 -3.12288 D49 3.13116 0.00000 0.00000 -0.00004 -0.00004 3.13112 D50 -0.00644 0.00000 -0.00004 0.00001 -0.00004 -0.00648 D51 -0.00810 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D52 3.13749 0.00000 -0.00005 -0.00003 -0.00007 3.13742 D53 -0.00216 0.00000 0.00000 0.00004 0.00004 -0.00212 D54 -3.13922 0.00000 0.00002 0.00005 0.00007 -3.13915 D55 3.12828 0.00000 0.00003 -0.00006 -0.00003 3.12825 D56 -0.00878 0.00000 0.00005 -0.00005 0.00000 -0.00879 D57 -0.00263 0.00000 -0.00001 -0.00006 -0.00006 -0.00269 D58 -3.13986 0.00000 -0.00001 -0.00005 -0.00005 -3.13992 D59 3.13442 0.00000 -0.00002 -0.00007 -0.00009 3.13433 D60 -0.00282 0.00000 -0.00003 -0.00006 -0.00008 -0.00290 D61 0.00196 0.00000 0.00001 0.00001 0.00001 0.00197 D62 -3.13797 0.00000 -0.00001 -0.00003 -0.00004 -3.13801 D63 3.13919 0.00000 0.00001 0.00000 0.00001 3.13919 D64 -0.00074 0.00000 -0.00001 -0.00004 -0.00005 -0.00079 D65 0.00353 0.00000 0.00000 0.00006 0.00005 0.00358 D66 3.14110 0.00000 0.00004 0.00002 0.00005 3.14116 D67 -3.13972 0.00000 0.00002 0.00009 0.00011 -3.13961 D68 -0.00215 0.00000 0.00006 0.00005 0.00011 -0.00204 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002176 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-6.301877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235671 1.037152 -0.076994 2 6 0 1.993166 1.261871 1.276877 3 6 0 1.254755 0.346630 2.049452 4 6 0 0.759558 -0.805528 1.407749 5 6 0 1.000569 -1.030443 0.056114 6 6 0 1.740882 -0.111852 -0.694756 7 1 0 1.925861 -0.290583 -1.750451 8 1 0 0.606128 -1.925953 -0.417206 9 1 0 0.173213 -1.527469 1.968754 10 6 0 1.042339 0.634296 3.472378 11 6 0 0.451391 -0.156720 4.390075 12 6 0 0.388753 0.165356 5.820809 13 6 0 0.878123 -0.635333 6.788541 14 6 0 0.964586 -0.348464 8.224791 15 6 0 0.408621 0.799983 8.821636 16 6 0 0.531709 1.025985 10.188922 17 6 0 1.210683 0.111720 11.000542 18 6 0 1.762918 -1.034381 10.427648 19 6 0 1.638354 -1.260290 9.058094 20 1 0 2.071722 -2.155733 8.618180 21 1 0 2.290370 -1.755030 11.047150 22 1 0 1.303317 0.291040 12.068204 23 1 0 0.092051 1.918550 10.626633 24 1 0 -0.133748 1.517261 8.212436 25 1 0 1.256008 -1.615535 6.494881 26 1 0 0.076996 1.178990 6.074924 27 1 0 0.144284 -1.164042 4.107164 28 1 0 1.407885 1.608151 3.800659 29 1 0 2.382172 2.159595 1.752207 30 1 0 2.810341 1.760777 -0.649214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393655 0.000000 3 C 2.441473 1.407050 0.000000 4 C 2.789057 2.411028 1.408712 0.000000 5 C 2.412083 2.780327 2.436050 1.391255 0.000000 6 C 1.395226 2.416217 2.824395 2.421716 1.398456 7 H 2.158546 3.402846 3.910970 3.405826 2.160378 8 H 3.398698 3.867301 3.416102 2.146941 1.086993 9 H 3.875061 3.401668 2.165293 1.086153 2.142369 10 C 3.766215 2.473489 1.467171 2.532933 3.800521 11 C 4.956177 3.752528 2.525325 3.067603 4.455133 12 C 6.241411 4.942044 3.873752 4.533786 5.919119 13 C 7.195534 5.934740 4.854386 5.384789 6.745123 14 C 8.512063 7.205876 6.221106 6.835423 8.197175 15 C 9.087353 7.723180 6.839879 7.593849 8.974143 16 C 10.406375 9.034159 8.199712 8.973035 10.350001 17 C 11.163280 9.822666 8.954280 9.647100 11.005871 18 C 10.717381 9.437288 8.506444 9.078419 10.399515 19 C 9.438478 8.187461 7.200722 7.714070 9.027472 20 H 9.264310 8.098204 7.076541 7.452191 8.701875 21 H 11.469344 10.229773 9.297744 9.806274 11.090153 22 H 12.203762 10.856848 10.019024 10.730492 12.088354 23 H 10.951694 9.563650 8.797207 9.636078 11.011714 24 H 8.634773 7.258854 6.425005 7.245490 8.619923 25 H 7.154441 6.004201 4.859211 5.175084 6.470341 26 H 6.521203 5.167187 4.276021 5.117296 6.477704 27 H 5.169752 4.161003 2.783784 2.791763 4.142715 28 H 4.005928 2.613797 2.163703 3.460086 4.598881 29 H 2.151120 1.087737 2.155520 3.397570 3.868062 30 H 1.086883 2.150932 3.420885 3.875916 3.400539 6 7 8 9 10 6 C 0.000000 7 H 1.086578 0.000000 8 H 2.157699 2.488709 0.000000 9 H 3.399389 4.293500 2.457440 0.000000 10 C 4.290654 5.377169 4.676967 2.772994 0.000000 11 C 5.245980 6.316489 5.124849 2.796271 1.347996 12 C 6.660157 7.739157 6.582831 4.213127 2.482379 13 C 7.551034 8.609935 7.325467 4.952085 3.554695 14 C 8.956391 10.021618 8.792103 6.415163 4.853585 15 C 9.652362 10.735938 9.634622 7.241163 5.389213 16 C 11.009597 12.092379 11.009515 8.615092 6.747305 17 C 11.709444 12.777368 11.613896 9.237774 7.548157 18 C 11.160620 12.201880 10.942757 8.621090 7.188845 19 C 9.820769 10.855765 9.554576 7.244085 5.928314 20 H 9.540319 10.536060 9.156363 6.943625 5.943330 21 H 11.869050 12.886274 11.588674 9.324774 8.040126 22 H 12.776813 13.844893 12.699866 10.323905 8.606635 23 H 11.619597 12.705720 11.705164 9.318825 7.330465 24 H 9.246963 10.332928 9.320616 6.953285 4.962959 25 H 7.361186 8.377929 6.949508 4.654678 3.773979 26 H 7.089665 8.174009 7.215844 4.918822 2.828749 27 H 5.168624 6.184545 4.611262 2.169266 2.107955 28 H 4.824734 5.889678 5.560854 3.835675 1.090773 29 H 3.399758 4.298861 4.955037 4.303584 2.660954 30 H 2.156978 2.490603 4.301669 4.961931 4.624101 11 12 13 14 15 11 C 0.000000 12 C 1.467875 0.000000 13 C 2.482702 1.347995 0.000000 14 C 3.873652 2.524821 1.467168 0.000000 15 C 4.533856 3.067264 2.532596 1.408635 0.000000 16 C 5.918773 4.454383 3.800338 2.436043 1.391293 17 C 6.659344 5.244815 4.290645 2.824381 2.421702 18 C 6.240408 4.954863 3.766325 2.441393 2.788958 19 C 4.941372 3.751531 2.473741 1.407048 2.410992 20 H 4.949586 4.005637 2.661555 2.155627 3.397581 21 H 7.088942 5.883764 4.624275 3.420796 3.875821 22 H 7.738213 6.315233 5.377156 3.910950 3.405835 23 H 6.582593 5.124224 4.676663 3.416068 2.146957 24 H 4.213674 2.796522 2.772188 2.165046 1.086175 25 H 2.684355 2.092386 1.090793 2.164019 3.459274 26 H 2.182432 1.090514 2.107800 2.782599 2.792499 27 H 1.090436 2.182577 2.829811 4.277021 5.114050 28 H 2.092143 2.683523 3.773765 4.857757 5.182845 29 H 4.006442 4.950175 5.953019 7.084790 7.464601 30 H 5.885224 7.090180 8.049534 9.306109 9.817759 16 17 18 19 20 16 C 0.000000 17 C 1.398433 0.000000 18 C 2.412048 1.395248 0.000000 19 C 2.780375 2.416282 1.393639 0.000000 20 H 3.868100 3.399761 2.151038 1.087727 0.000000 21 H 3.400513 2.157001 1.086887 2.150869 2.471490 22 H 2.160376 1.086573 2.158564 3.402887 4.298815 23 H 1.086997 2.157726 3.398704 3.867349 4.955074 24 H 2.142587 3.399496 3.874969 3.401511 4.303442 25 H 4.598714 4.825602 4.007662 2.615807 2.337862 26 H 4.141878 5.165852 5.166000 4.157791 4.644078 27 H 6.475654 7.091081 6.525742 5.172351 5.004771 28 H 6.474296 7.356392 7.143250 5.993471 6.149473 29 H 8.711340 9.544520 9.265432 8.100917 8.115418 30 H 11.099427 11.874136 11.472004 10.233876 10.088072 21 22 23 24 25 21 H 0.000000 22 H 2.490628 0.000000 23 H 4.301701 2.488791 0.000000 24 H 4.961839 4.293684 2.457715 0.000000 25 H 4.670387 5.890602 5.560209 3.833514 0.000000 26 H 6.183085 6.181564 4.611425 2.174351 3.061993 27 H 7.288234 8.175499 7.211697 4.911206 2.672259 28 H 8.037500 8.372456 6.958570 4.674256 4.204052 29 H 10.086064 10.539223 9.168326 6.962543 6.165453 30 H 12.224410 12.890461 11.599945 9.341082 8.053169 26 27 28 29 30 26 H 0.000000 27 H 3.060458 0.000000 28 H 2.669780 3.061975 0.000000 29 H 4.996128 4.647637 2.334412 0.000000 30 H 7.281736 6.187532 4.668141 2.471681 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2953949 0.1463841 0.1429301 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1583928204 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000046 -0.000019 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105811128 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002202 -0.000000724 0.000000193 2 6 -0.000001129 0.000000400 -0.000000144 3 6 -0.000002200 -0.000001458 0.000003096 4 6 0.000002002 -0.000003119 -0.000005023 5 6 0.000000644 -0.000001392 0.000000907 6 6 0.000000703 0.000000422 -0.000000223 7 1 0.000000297 -0.000000288 0.000000611 8 1 0.000000935 -0.000002599 0.000001985 9 1 0.000001586 -0.000001861 0.000001827 10 6 -0.007063295 0.003899689 -0.001186360 11 6 0.006981609 -0.007797097 0.002061002 12 6 0.007296382 0.007662661 -0.001406253 13 6 -0.007215031 -0.003766739 0.000530057 14 6 0.000001808 -0.000000840 0.000001753 15 6 -0.000001058 -0.000002187 -0.000002503 16 6 -0.000000146 0.000001229 0.000002339 17 6 0.000000939 -0.000000063 0.000000944 18 6 0.000000403 0.000005262 0.000001968 19 6 0.000000553 0.000002822 -0.000004040 20 1 0.000002853 0.000001766 0.000000999 21 1 0.000002382 0.000002617 0.000000120 22 1 -0.000000270 0.000001964 0.000000294 23 1 -0.000002576 0.000000149 -0.000001571 24 1 -0.000001722 -0.000000047 0.000000340 25 1 0.000002005 0.000000209 0.000000752 26 1 -0.000001039 -0.000000695 -0.000000579 27 1 0.000001726 -0.000002670 0.000000977 28 1 -0.000001907 0.000000089 -0.000001066 29 1 -0.000002298 0.000001212 -0.000002043 30 1 -0.000001954 0.000001287 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.007797097 RMS 0.002002076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008557479 RMS 0.001003556 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.33D-08 DEPred=-6.30D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.52D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00157 0.00215 0.01071 0.01734 0.01817 Eigenvalues --- 0.01963 0.02044 0.02065 0.02088 0.02106 Eigenvalues --- 0.02144 0.02163 0.02166 0.02228 0.02326 Eigenvalues --- 0.02357 0.02401 0.02474 0.02554 0.02592 Eigenvalues --- 0.02622 0.02729 0.02759 0.02792 0.02841 Eigenvalues --- 0.02998 0.11910 0.11994 0.12275 0.12407 Eigenvalues --- 0.13201 0.13307 0.14222 0.14432 0.14854 Eigenvalues --- 0.15328 0.15714 0.15852 0.15957 0.16004 Eigenvalues --- 0.16590 0.18176 0.19698 0.20489 0.20833 Eigenvalues --- 0.21962 0.22176 0.22313 0.22899 0.23117 Eigenvalues --- 0.23805 0.25477 0.32780 0.33610 0.33966 Eigenvalues --- 0.34801 0.34913 0.34987 0.35077 0.35107 Eigenvalues --- 0.35149 0.35183 0.35197 0.35215 0.35225 Eigenvalues --- 0.35312 0.35341 0.35437 0.35921 0.37820 Eigenvalues --- 0.38578 0.41780 0.42172 0.42558 0.42759 Eigenvalues --- 0.44537 0.45647 0.46389 0.48008 0.48727 Eigenvalues --- 0.49081 0.57306 0.579041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.68032862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02129 -0.01885 -0.00244 Iteration 1 RMS(Cart)= 0.00006609 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R2 2.63660 0.00000 0.00000 0.00000 0.00000 2.63659 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65894 0.00000 0.00000 0.00000 0.00000 2.65894 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R7 2.77255 0.00000 0.00000 0.00000 0.00000 2.77255 R8 2.62909 0.00000 0.00000 -0.00001 -0.00001 2.62909 R9 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R10 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R14 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R15 2.77388 0.00000 0.00000 -0.00001 -0.00001 2.77388 R16 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R17 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R18 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R19 2.77255 0.00000 0.00000 0.00000 0.00000 2.77255 R20 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R21 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R22 2.65894 0.00000 0.00000 -0.00001 -0.00001 2.65893 R23 2.62916 0.00000 0.00000 0.00000 0.00000 2.62917 R24 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R25 2.64265 0.00000 0.00000 0.00000 0.00000 2.64266 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63664 0.00000 0.00000 0.00000 0.00000 2.63663 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63360 0.00000 0.00000 0.00001 0.00001 2.63360 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A2 2.08990 0.00000 0.00000 0.00000 -0.00001 2.08989 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 2.11745 0.00000 0.00000 0.00000 0.00000 2.11745 A5 2.08905 0.00000 0.00000 -0.00001 -0.00001 2.08904 A6 2.07668 0.00000 0.00000 0.00001 0.00001 2.07669 A7 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 A8 2.07254 0.00000 0.00000 0.00000 0.00000 2.07255 A9 2.15466 0.00000 0.00000 0.00000 0.00000 2.15467 A10 2.11050 0.00000 0.00000 0.00000 0.00001 2.11050 A11 2.09222 0.00000 0.00000 -0.00001 -0.00001 2.09220 A12 2.08043 0.00000 0.00000 0.00001 0.00001 2.08044 A13 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A14 2.08675 0.00000 0.00000 -0.00001 -0.00001 2.08674 A15 2.09376 0.00000 0.00000 0.00001 0.00001 2.09377 A16 2.08397 0.00000 0.00000 0.00000 0.00000 2.08396 A17 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A18 2.09872 0.00000 0.00000 0.00000 0.00000 2.09873 A19 2.22518 0.00000 0.00000 -0.00001 -0.00001 2.22517 A20 2.00250 0.00000 0.00000 0.00000 0.00000 2.00250 A21 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 A22 2.15737 0.00020 0.00000 0.00000 0.00000 2.15737 A23 2.08165 0.00065 0.00000 0.00000 0.00000 2.08165 A24 2.03036 -0.00020 0.00000 0.00000 0.00000 2.03036 A25 2.15786 0.00020 0.00000 0.00001 0.00001 2.15787 A26 2.03004 -0.00020 0.00000 -0.00001 -0.00001 2.03003 A27 2.08129 0.00065 0.00000 -0.00001 0.00000 2.08129 A28 2.22437 0.00000 0.00000 -0.00001 -0.00001 2.22436 A29 2.05585 0.00000 0.00000 0.00001 0.00001 2.05586 A30 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A31 2.15427 0.00000 0.00000 0.00000 0.00000 2.15427 A32 2.07289 0.00000 0.00000 0.00000 0.00000 2.07290 A33 2.05602 0.00000 0.00000 0.00000 0.00000 2.05601 A34 2.11053 0.00000 0.00000 0.00000 0.00001 2.11054 A35 2.09189 0.00000 0.00000 0.00001 0.00000 2.09190 A36 2.08070 0.00000 0.00000 -0.00001 -0.00001 2.08069 A37 2.10263 0.00000 0.00000 0.00000 0.00000 2.10263 A38 2.08671 0.00000 0.00000 -0.00001 -0.00001 2.08670 A39 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A40 2.08392 0.00000 0.00000 -0.00001 -0.00001 2.08391 A41 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A42 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A43 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A44 2.09749 0.00000 0.00000 0.00000 0.00000 2.09750 A45 2.08981 0.00000 0.00000 -0.00001 -0.00001 2.08980 A46 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A47 2.07687 0.00000 0.00000 0.00000 0.00001 2.07688 A48 2.08895 0.00000 0.00000 0.00000 -0.00001 2.08895 D1 0.00258 0.00000 0.00000 0.00001 0.00001 0.00259 D2 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D3 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D4 -0.00164 0.00000 0.00000 0.00000 0.00001 -0.00164 D5 0.00156 0.00000 0.00000 0.00000 0.00000 0.00155 D6 3.13972 0.00000 0.00000 -0.00001 0.00000 3.13971 D7 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D8 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D9 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D10 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D11 3.13852 0.00000 0.00000 0.00000 0.00000 3.13851 D12 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D13 0.00543 0.00000 0.00000 -0.00001 -0.00001 0.00543 D14 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12645 D15 -3.13361 0.00000 0.00000 -0.00001 -0.00001 -3.13362 D16 0.01768 0.00000 0.00000 0.00000 0.00000 0.01769 D17 -3.05173 0.00000 0.00000 0.00008 0.00007 -3.05166 D18 0.09639 0.00000 0.00000 0.00008 0.00008 0.09646 D19 0.08729 0.00000 0.00000 0.00008 0.00008 0.08737 D20 -3.04778 0.00000 0.00000 0.00008 0.00008 -3.04770 D21 -0.00148 0.00000 0.00000 0.00001 0.00001 -0.00147 D22 -3.13933 0.00000 0.00000 0.00002 0.00002 -3.13931 D23 3.13048 0.00000 0.00000 -0.00001 -0.00001 3.13048 D24 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D25 -0.00210 0.00000 0.00000 -0.00001 -0.00001 -0.00211 D26 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14027 D27 3.13574 0.00000 0.00000 -0.00001 -0.00001 3.13572 D28 -0.00243 0.00000 0.00000 -0.00001 -0.00001 -0.00244 D29 3.04315 0.00213 0.00001 -0.00001 0.00000 3.04316 D30 0.08606 -0.00213 -0.00001 0.00003 0.00003 0.08609 D31 -0.10514 0.00213 0.00001 -0.00001 0.00000 -0.10514 D32 -3.06223 -0.00213 0.00000 0.00003 0.00002 -3.06220 D33 -2.13628 -0.00856 0.00000 0.00000 0.00000 -2.13628 D34 0.82453 -0.00432 0.00001 -0.00003 -0.00001 0.82452 D35 0.82578 -0.00433 0.00002 -0.00004 -0.00002 0.82576 D36 -2.49659 -0.00009 0.00003 -0.00006 -0.00004 -2.49662 D37 3.04247 0.00213 0.00001 0.00000 0.00000 3.04247 D38 -0.10302 0.00213 0.00001 -0.00001 -0.00001 -0.10303 D39 0.08665 -0.00213 0.00000 0.00002 0.00002 0.08667 D40 -3.05883 -0.00213 0.00000 0.00001 0.00001 -3.05882 D41 0.11276 0.00000 0.00001 0.00001 0.00002 0.11279 D42 -3.02639 0.00000 0.00001 0.00001 0.00002 -3.02637 D43 -3.02503 0.00000 0.00001 0.00002 0.00003 -3.02500 D44 0.11900 0.00000 0.00001 0.00002 0.00002 0.11902 D45 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13176 D46 0.02113 0.00000 0.00000 -0.00001 -0.00001 0.02112 D47 0.00742 0.00000 0.00000 0.00000 0.00000 0.00742 D48 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D49 3.13112 0.00000 0.00000 0.00001 0.00001 3.13113 D50 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D51 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D52 3.13742 0.00000 0.00000 0.00000 -0.00001 3.13741 D53 -0.00212 0.00000 0.00000 -0.00001 -0.00001 -0.00212 D54 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D55 3.12825 0.00000 0.00000 0.00000 0.00000 3.12825 D56 -0.00879 0.00000 0.00000 0.00001 0.00001 -0.00878 D57 -0.00269 0.00000 0.00000 0.00001 0.00001 -0.00268 D58 -3.13992 0.00000 0.00000 0.00001 0.00001 -3.13991 D59 3.13433 0.00000 0.00000 0.00000 0.00000 3.13432 D60 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D61 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D62 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13801 D63 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13919 D64 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D65 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D66 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D67 -3.13961 0.00000 0.00000 -0.00001 0.00000 -3.13962 D68 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.126146D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.407 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4672 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.348 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0908 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4679 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0904 -DE/DX = 0.0 ! ! R17 R(12,13) 1.348 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0905 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4672 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4086 -DE/DX = 0.0 ! ! R22 R(14,19) 1.407 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0801 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7422 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1776 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.321 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6937 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7987 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.748 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4531 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9225 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8751 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2001 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4743 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5619 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9634 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4024 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3495 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2478 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4934 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7348 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7708 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6083 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2697 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.331 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6362 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.313 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.249 -DE/DX = 0.0007 ! ! A28 A(12,13,14) 127.4473 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7917 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7607 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4306 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7681 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8012 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9247 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8567 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2154 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4721 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5598 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9676 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3996 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2501 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3498 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.085 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1776 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7373 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3157 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9958 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6881 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1479 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9792 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9255 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0942 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0892 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8924 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8371 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0338 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3437 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5172 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8238 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3153 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3114 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.1331 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5425 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.0131 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.8513 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.5226 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.0012 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.6248 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0848 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8704 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3633 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4222 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1203 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9238 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6644 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1391 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 174.3598 -DE/DX = 0.0021 ! ! D30 D(3,10,11,27) 4.9311 -DE/DX = -0.0021 ! ! D31 D(28,10,11,12) -6.024 -DE/DX = 0.0021 ! ! D32 D(28,10,11,27) -175.4528 -DE/DX = -0.0021 ! ! D33 D(10,11,12,13) -122.4001 -DE/DX = -0.0086 ! ! D34 D(10,11,12,26) 47.2422 -DE/DX = -0.0043 ! ! D35 D(27,11,12,13) 47.3139 -DE/DX = -0.0043 ! ! D36 D(27,11,12,26) -143.0438 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 174.3205 -DE/DX = 0.0021 ! ! D38 D(11,12,13,25) -5.9027 -DE/DX = 0.0021 ! ! D39 D(26,12,13,14) 4.965 -DE/DX = -0.0021 ! ! D40 D(26,12,13,25) -175.2583 -DE/DX = -0.0021 ! ! D41 D(12,13,14,15) 6.4609 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.3993 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -173.3217 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.8181 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4365 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.2108 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.4249 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.9277 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4001 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3712 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.468 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7607 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1213 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8603 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.2355 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5035 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1542 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9041 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5837 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1662 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1129 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.795 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8625 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0453 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2052 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.975 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8865 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01855306 RMS(Int)= 0.00368343 Iteration 2 RMS(Cart)= 0.00015633 RMS(Int)= 0.00368287 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00368287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00368287 Iteration 1 RMS(Cart)= 0.00939515 RMS(Int)= 0.00185837 Iteration 2 RMS(Cart)= 0.00475106 RMS(Int)= 0.00207712 Iteration 3 RMS(Cart)= 0.00239852 RMS(Int)= 0.00232481 Iteration 4 RMS(Cart)= 0.00120980 RMS(Int)= 0.00247415 Iteration 5 RMS(Cart)= 0.00060995 RMS(Int)= 0.00255444 Iteration 6 RMS(Cart)= 0.00030745 RMS(Int)= 0.00259603 Iteration 7 RMS(Cart)= 0.00015495 RMS(Int)= 0.00261727 Iteration 8 RMS(Cart)= 0.00007809 RMS(Int)= 0.00262804 Iteration 9 RMS(Cart)= 0.00003936 RMS(Int)= 0.00263349 Iteration 10 RMS(Cart)= 0.00001983 RMS(Int)= 0.00263623 Iteration 11 RMS(Cart)= 0.00000999 RMS(Int)= 0.00263762 Iteration 12 RMS(Cart)= 0.00000504 RMS(Int)= 0.00263832 Iteration 13 RMS(Cart)= 0.00000254 RMS(Int)= 0.00263867 Iteration 14 RMS(Cart)= 0.00000128 RMS(Int)= 0.00263885 Iteration 15 RMS(Cart)= 0.00000064 RMS(Int)= 0.00263894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276154 1.020050 -0.046695 2 6 0 2.015408 1.245739 1.303631 3 6 0 1.246406 0.342971 2.060961 4 6 0 0.739633 -0.797522 1.407535 5 6 0 0.998836 -1.023379 0.059419 6 6 0 1.769446 -0.117361 -0.676164 7 1 0 1.968582 -0.296756 -1.729175 8 1 0 0.594953 -1.909703 -0.423163 9 1 0 0.129963 -1.509405 1.956462 10 6 0 1.015804 0.630813 3.481026 11 6 0 0.394278 -0.151078 4.386313 12 6 0 0.331425 0.160640 5.819330 13 6 0 0.852652 -0.631436 6.777518 14 6 0 0.957408 -0.344706 8.212589 15 6 0 0.388846 0.791765 8.820421 16 6 0 0.530262 1.018456 10.185830 17 6 0 1.240682 0.116797 10.984603 18 6 0 1.805868 -1.017429 10.400783 19 6 0 1.662940 -1.244053 9.033128 20 1 0 2.106553 -2.130199 8.584659 21 1 0 2.357772 -1.728276 11.010283 22 1 0 1.347566 0.296579 12.050864 23 1 0 0.080370 1.901598 10.632197 24 1 0 -0.177733 1.498932 8.221466 25 1 0 1.244895 -1.603614 6.476069 26 1 0 0.019157 1.171821 6.082442 27 1 0 0.087664 -1.155987 4.094413 28 1 0 1.394670 1.596471 3.818336 29 1 0 2.413849 2.134386 1.788134 30 1 0 2.874369 1.733886 -0.607016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393665 0.000000 3 C 2.441522 1.407090 0.000000 4 C 2.789130 2.411081 1.408726 0.000000 5 C 2.412137 2.780356 2.436057 1.391263 0.000000 6 C 1.395238 2.416222 2.824417 2.421763 1.398497 7 H 2.158546 3.402851 3.910999 3.405881 2.160430 8 H 3.398767 3.867340 3.416109 2.146935 1.087003 9 H 3.875167 3.401751 2.165331 1.086184 2.142413 10 C 3.766271 2.473538 1.467179 2.532938 3.800530 11 C 4.956264 3.752611 2.525365 3.067618 4.455155 12 C 6.239455 4.940119 3.872437 4.533061 5.918100 13 C 7.164052 5.902476 4.832227 5.373740 6.731110 14 C 8.474515 7.168164 6.196688 6.823579 8.181472 15 C 9.068615 7.704149 6.828405 7.589451 8.967830 16 C 10.380400 9.008373 8.184293 8.966610 10.340834 17 C 11.116546 9.777317 8.926509 9.633653 10.987180 18 C 10.654684 9.376781 8.468549 9.058904 10.372808 19 C 9.377919 8.128248 7.162629 7.694255 9.000954 20 H 9.189837 8.026122 7.029585 7.426683 8.667861 21 H 11.393713 10.157808 9.252867 9.782507 11.057350 22 H 12.154694 10.809714 9.990522 10.716674 12.068912 23 H 10.937884 9.549694 8.789484 9.634016 11.008301 24 H 8.637903 7.261571 6.427771 7.248788 8.623536 25 H 7.105881 5.955385 4.825181 5.157045 6.447527 26 H 6.533253 5.179529 4.285492 5.123686 6.485020 27 H 5.164630 4.156074 2.779296 2.787988 4.138719 28 H 4.005963 2.613823 2.163703 3.460092 4.598886 29 H 2.151116 1.087747 2.155581 3.397638 3.868100 30 H 1.086914 2.150970 3.420966 3.876021 3.400628 6 7 8 9 10 6 C 0.000000 7 H 1.086586 0.000000 8 H 2.157761 2.488798 0.000000 9 H 3.399473 4.293594 2.457452 0.000000 10 C 4.290684 5.377207 4.676967 2.773002 0.000000 11 C 5.246037 6.316553 5.124850 2.796263 1.348033 12 C 6.658576 7.737533 6.582133 4.213239 2.481351 13 C 7.527428 8.586101 7.317799 4.953351 3.533660 14 C 8.928663 9.993169 8.783894 6.417188 4.831432 15 C 9.639382 10.722611 9.632457 7.244054 5.378487 16 C 10.991296 12.073355 11.005864 8.618168 6.733530 17 C 11.675098 12.741310 11.604343 9.240430 7.524523 18 C 11.113515 12.152437 10.927958 8.623065 7.157091 19 C 9.775026 10.808235 9.539660 7.245663 5.895739 20 H 9.483038 10.476436 9.136433 6.944443 5.904235 21 H 11.811614 12.825540 11.569966 9.326452 8.003492 22 H 12.740744 13.806779 12.689974 10.326716 8.582767 23 H 11.610693 12.696519 11.705203 9.322326 7.323194 24 H 9.250499 10.336654 9.324454 6.956654 4.964870 25 H 7.323834 8.340121 6.936534 4.656049 3.743718 26 H 7.099596 8.184029 7.221512 4.921886 2.837845 27 H 5.163869 6.179830 4.608028 2.167378 2.104838 28 H 4.824750 5.889699 5.560855 3.835690 1.090786 29 H 3.399763 4.298858 4.955085 4.303683 2.661042 30 H 2.157023 2.490622 4.301776 4.962068 4.624188 11 12 13 14 15 11 C 0.000000 12 C 1.467875 0.000000 13 C 2.481676 1.348031 0.000000 14 C 3.872337 2.524860 1.467179 0.000000 15 C 4.533243 3.067273 2.532601 1.408647 0.000000 16 C 5.917830 4.454404 3.800352 2.436052 1.391306 17 C 6.657746 5.244875 4.290685 2.824410 2.421754 18 C 6.238350 4.954951 3.766386 2.441442 2.789028 19 C 4.939331 3.751612 2.473791 1.407084 2.411040 20 H 4.947214 4.005755 2.661638 2.155680 3.397642 21 H 7.086596 5.883882 4.624363 3.420874 3.875921 22 H 7.736569 6.315302 5.377204 3.910988 3.405894 23 H 6.582027 5.124222 4.676668 3.416077 2.146956 24 H 4.214039 2.796520 2.772210 2.165092 1.086206 25 H 2.683373 2.092445 1.090805 2.164024 3.459284 26 H 2.183491 1.090517 2.104657 2.778074 2.788842 27 H 1.090440 2.183636 2.838910 4.286490 5.120507 28 H 2.092202 2.682550 3.743543 4.823777 5.165277 29 H 4.006563 4.948000 5.914479 7.038518 7.440183 30 H 5.885344 7.087988 8.013328 9.261787 9.794997 16 17 18 19 20 16 C 0.000000 17 C 1.398472 0.000000 18 C 2.412096 1.395259 0.000000 19 C 2.780401 2.416292 1.393653 0.000000 20 H 3.868136 3.399772 2.151041 1.087737 0.000000 21 H 3.400596 2.157044 1.086918 2.150908 2.471498 22 H 2.160426 1.086581 2.158570 3.402901 4.298824 23 H 1.087007 2.157784 3.398766 3.867385 4.955120 24 H 2.142625 3.399577 3.875070 3.401593 4.303541 25 H 4.598727 4.825630 4.007704 2.615836 2.337927 26 H 4.137940 5.161044 5.160739 4.152712 4.639144 27 H 6.483013 7.100996 6.537716 5.184607 5.018696 28 H 6.451844 7.319052 7.094376 5.944292 6.092018 29 H 8.678393 9.487993 9.191371 8.029175 8.029562 30 H 11.067620 11.817340 11.396625 10.162089 10.000379 21 22 23 24 25 21 H 0.000000 22 H 2.490655 0.000000 23 H 4.301801 2.488873 0.000000 24 H 4.961970 4.293772 2.457718 0.000000 25 H 4.670453 5.890638 5.560218 3.833546 0.000000 26 H 6.177645 6.176793 4.608317 2.172830 3.059480 27 H 7.301380 8.185500 7.217444 4.914427 2.685486 28 H 7.981579 8.334653 6.946163 4.676485 4.162514 29 H 9.998566 10.480368 9.149686 6.964758 6.108668 30 H 12.133221 12.830389 11.582506 9.344122 7.997761 26 27 28 29 30 26 H 0.000000 27 H 3.061968 0.000000 28 H 2.683010 3.059495 0.000000 29 H 5.010206 4.642911 2.334480 0.000000 30 H 7.294998 6.182275 4.668204 2.471684 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2558328 0.1470334 0.1439644 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7023613003 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003090 -0.003110 -0.000142 Rot= 1.000000 0.000164 0.000000 0.000013 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104674782 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010182 -0.000024010 -0.000019357 2 6 -0.000023026 -0.000025096 0.000063244 3 6 -0.000095234 0.000006410 -0.000193765 4 6 0.000010672 0.000004038 0.000015261 5 6 0.000025095 0.000007537 -0.000019163 6 6 -0.000005867 0.000000761 0.000024305 7 1 -0.000005746 -0.000001003 0.000003443 8 1 0.000005433 0.000006422 -0.000001214 9 1 -0.000003855 0.000031477 -0.000012589 10 6 -0.007355932 0.004351739 -0.001029191 11 6 0.008417591 -0.009122453 0.001179899 12 6 0.008665802 0.008963051 -0.000391636 13 6 -0.007495804 -0.004212372 0.000350313 14 6 -0.000083749 -0.000016617 0.000182121 15 6 0.000019852 -0.000007196 -0.000018100 16 6 0.000031717 -0.000008876 0.000023759 17 6 -0.000024312 0.000017947 -0.000024698 18 6 0.000006023 0.000021557 0.000022183 19 6 -0.000024677 0.000026155 -0.000069439 20 1 -0.000011000 0.000004507 0.000000465 21 1 -0.000008955 0.000017343 -0.000011053 22 1 -0.000005620 0.000001659 -0.000003824 23 1 0.000001517 -0.000007404 0.000000720 24 1 -0.000015396 -0.000032018 0.000012641 25 1 -0.000071484 -0.000057323 0.000050532 26 1 -0.000932251 -0.000153179 -0.000142526 27 1 -0.000932387 0.000169086 0.000051690 28 1 -0.000069191 0.000055236 -0.000052848 29 1 -0.000012932 -0.000003852 -0.000000471 30 1 -0.000016466 -0.000013528 0.000009296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009122453 RMS 0.002263623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009357619 RMS 0.001104872 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.00215 0.01073 0.01734 0.01818 Eigenvalues --- 0.01963 0.02044 0.02065 0.02088 0.02112 Eigenvalues --- 0.02144 0.02163 0.02166 0.02228 0.02326 Eigenvalues --- 0.02357 0.02401 0.02474 0.02554 0.02592 Eigenvalues --- 0.02622 0.02731 0.02760 0.02792 0.02842 Eigenvalues --- 0.03002 0.11902 0.11990 0.12258 0.12404 Eigenvalues --- 0.13199 0.13304 0.14212 0.14429 0.14848 Eigenvalues --- 0.15328 0.15713 0.15852 0.15957 0.16004 Eigenvalues --- 0.16585 0.18162 0.19696 0.20488 0.20833 Eigenvalues --- 0.21962 0.22176 0.22313 0.22899 0.23117 Eigenvalues --- 0.23805 0.25477 0.32780 0.33610 0.33966 Eigenvalues --- 0.34801 0.34913 0.34987 0.35077 0.35108 Eigenvalues --- 0.35149 0.35183 0.35197 0.35215 0.35225 Eigenvalues --- 0.35312 0.35341 0.35437 0.35920 0.37821 Eigenvalues --- 0.38577 0.41780 0.42172 0.42558 0.42759 Eigenvalues --- 0.44537 0.45647 0.46389 0.48008 0.48727 Eigenvalues --- 0.49081 0.57306 0.579031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45780850D-04 EMin= 1.56997405D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03672453 RMS(Int)= 0.00028287 Iteration 2 RMS(Cart)= 0.00059283 RMS(Int)= 0.00004527 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004527 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000188 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 0.00001 0.00000 0.00014 0.00014 2.63379 R2 2.63662 -0.00003 0.00000 -0.00017 -0.00017 2.63645 R3 2.05397 -0.00002 0.00000 -0.00001 -0.00001 2.05396 R4 2.65902 -0.00007 0.00000 -0.00040 -0.00040 2.65862 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66211 -0.00003 0.00000 -0.00024 -0.00024 2.66187 R7 2.77257 0.00011 0.00000 0.00122 0.00122 2.77379 R8 2.62911 0.00000 0.00000 -0.00009 -0.00009 2.62902 R9 2.05259 -0.00003 0.00000 0.00001 0.00001 2.05260 R10 2.64278 -0.00004 0.00000 0.00000 0.00000 2.64277 R11 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R12 2.05335 0.00000 0.00000 -0.00004 -0.00004 2.05331 R13 2.54741 -0.00011 0.00000 -0.00162 -0.00162 2.54579 R14 2.06129 0.00001 0.00000 -0.00008 -0.00008 2.06121 R15 2.77388 0.00095 0.00000 0.00581 0.00581 2.77970 R16 2.06063 0.00009 0.00000 0.00021 0.00021 2.06084 R17 2.54741 -0.00010 0.00000 -0.00170 -0.00170 2.54570 R18 2.06078 0.00009 0.00000 0.00016 0.00016 2.06094 R19 2.77257 0.00011 0.00000 0.00145 0.00145 2.77402 R20 2.06132 0.00001 0.00000 -0.00006 -0.00006 2.06127 R21 2.66196 -0.00003 0.00000 -0.00037 -0.00037 2.66159 R22 2.65900 -0.00008 0.00000 -0.00071 -0.00071 2.65829 R23 2.62919 0.00000 0.00000 0.00019 0.00019 2.62938 R24 2.05263 -0.00002 0.00000 -0.00004 -0.00004 2.05259 R25 2.64273 -0.00006 0.00000 -0.00012 -0.00012 2.64261 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05410 R27 2.63666 -0.00001 0.00000 -0.00024 -0.00024 2.63642 R28 2.05334 0.00000 0.00000 0.00002 0.00002 2.05336 R29 2.63362 0.00002 0.00000 0.00037 0.00037 2.63400 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.09577 0.00000 0.00000 0.00008 0.00008 2.09586 A2 2.08990 0.00000 0.00000 -0.00013 -0.00013 2.08977 A3 2.09751 0.00000 0.00000 0.00005 0.00005 2.09756 A4 2.11746 -0.00001 0.00000 -0.00017 -0.00017 2.11729 A5 2.08901 0.00001 0.00000 -0.00035 -0.00035 2.08867 A6 2.07671 0.00000 0.00000 0.00052 0.00052 2.07723 A7 2.05598 0.00001 0.00000 0.00012 0.00012 2.05611 A8 2.07256 -0.00004 0.00000 -0.00006 -0.00006 2.07250 A9 2.15464 0.00003 0.00000 -0.00006 -0.00006 2.15458 A10 2.11048 0.00000 0.00000 0.00015 0.00015 2.11063 A11 2.09222 -0.00001 0.00000 -0.00063 -0.00063 2.09158 A12 2.08045 0.00001 0.00000 0.00048 0.00048 2.08093 A13 2.10268 -0.00001 0.00000 -0.00021 -0.00021 2.10247 A14 2.08671 0.00001 0.00000 -0.00031 -0.00031 2.08641 A15 2.09378 0.00000 0.00000 0.00052 0.00052 2.09430 A16 2.08398 0.00000 0.00000 0.00003 0.00003 2.08401 A17 2.10047 0.00001 0.00000 -0.00013 -0.00013 2.10033 A18 2.09873 0.00000 0.00000 0.00010 0.00010 2.09884 A19 2.22518 -0.00006 0.00000 -0.00060 -0.00060 2.22458 A20 2.00248 -0.00001 0.00000 -0.00019 -0.00019 2.00228 A21 2.05551 0.00007 0.00000 0.00079 0.00079 2.05630 A22 2.15578 0.00047 0.00000 0.00164 0.00142 2.15719 A23 2.07647 0.00099 0.00000 0.00463 0.00441 2.08089 A24 2.03197 -0.00055 0.00000 0.00083 0.00060 2.03257 A25 2.15627 0.00053 0.00000 0.00266 0.00244 2.15871 A26 2.03165 -0.00059 0.00000 0.00007 -0.00015 2.03150 A27 2.07608 0.00097 0.00000 0.00433 0.00412 2.08020 A28 2.22437 -0.00012 0.00000 -0.00103 -0.00103 2.22334 A29 2.05588 0.00010 0.00000 0.00103 0.00103 2.05691 A30 2.00293 0.00002 0.00000 0.00001 0.00001 2.00293 A31 2.15425 -0.00001 0.00000 -0.00033 -0.00033 2.15392 A32 2.07291 0.00000 0.00000 0.00029 0.00029 2.07320 A33 2.05603 0.00001 0.00000 0.00004 0.00004 2.05607 A34 2.11052 0.00001 0.00000 0.00019 0.00019 2.11070 A35 2.09191 -0.00001 0.00000 0.00017 0.00017 2.09208 A36 2.08070 0.00000 0.00000 -0.00036 -0.00036 2.08034 A37 2.10264 -0.00001 0.00000 -0.00010 -0.00010 2.10254 A38 2.08668 0.00001 0.00000 -0.00032 -0.00032 2.08636 A39 2.09385 0.00000 0.00000 0.00042 0.00042 2.09427 A40 2.08392 -0.00001 0.00000 -0.00024 -0.00024 2.08368 A41 2.09877 0.00000 0.00000 0.00006 0.00006 2.09883 A42 2.10048 0.00001 0.00000 0.00018 0.00018 2.10066 A43 2.09586 0.00001 0.00000 0.00025 0.00025 2.09611 A44 2.09751 -0.00001 0.00000 0.00006 0.00006 2.09756 A45 2.08981 0.00000 0.00000 -0.00030 -0.00030 2.08951 A46 2.11737 -0.00002 0.00000 -0.00014 -0.00014 2.11723 A47 2.07689 0.00000 0.00000 0.00042 0.00042 2.07731 A48 2.08892 0.00001 0.00000 -0.00028 -0.00028 2.08865 D1 0.00259 0.00000 0.00000 0.00017 0.00017 0.00276 D2 3.14124 0.00000 0.00000 0.00018 0.00018 3.14141 D3 -3.14029 0.00000 0.00000 0.00013 0.00013 -3.14016 D4 -0.00164 0.00000 0.00000 0.00014 0.00014 -0.00150 D5 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D6 3.13971 0.00000 0.00000 -0.00022 -0.00022 3.13949 D7 -3.13875 0.00000 0.00000 0.00004 0.00004 -3.13871 D8 -0.00059 0.00000 0.00000 -0.00019 -0.00019 -0.00078 D9 -0.00600 0.00000 0.00000 -0.00021 -0.00021 -0.00621 D10 3.13317 -0.00001 0.00000 0.00014 0.00014 3.13331 D11 3.13851 0.00000 0.00000 -0.00022 -0.00022 3.13829 D12 -0.00550 -0.00001 0.00000 0.00013 0.00013 -0.00537 D13 0.00543 0.00000 0.00000 0.00009 0.00009 0.00552 D14 -3.12645 0.00001 0.00000 0.00058 0.00058 -3.12587 D15 -3.13362 0.00001 0.00000 -0.00027 -0.00027 -3.13389 D16 0.01769 0.00002 0.00000 0.00022 0.00022 0.01790 D17 -3.05166 -0.00002 0.00000 0.00392 0.00392 -3.04774 D18 0.09646 0.00007 0.00000 0.00387 0.00387 0.10034 D19 0.08737 -0.00003 0.00000 0.00429 0.00429 0.09166 D20 -3.04770 0.00006 0.00000 0.00424 0.00424 -3.04345 D21 -0.00147 0.00000 0.00000 0.00007 0.00007 -0.00140 D22 -3.13931 0.00000 0.00000 0.00057 0.00057 -3.13875 D23 3.13048 -0.00001 0.00000 -0.00042 -0.00042 3.13006 D24 -0.00737 0.00000 0.00000 0.00008 0.00008 -0.00729 D25 -0.00211 0.00000 0.00000 -0.00012 -0.00012 -0.00222 D26 -3.14027 0.00000 0.00000 0.00010 0.00010 -3.14016 D27 3.13572 0.00000 0.00000 -0.00062 -0.00062 3.13510 D28 -0.00244 0.00000 0.00000 -0.00039 -0.00039 -0.00283 D29 3.02755 0.00259 0.00000 0.02381 0.02384 3.05139 D30 0.10169 -0.00244 0.00000 -0.01619 -0.01623 0.08546 D31 -0.12074 0.00249 0.00000 0.02385 0.02388 -0.09686 D32 -3.04661 -0.00254 0.00000 -0.01615 -0.01618 -3.06279 D33 -2.07345 -0.00936 0.00000 0.00000 0.00000 -2.07345 D34 0.85622 -0.00428 0.00000 0.03900 0.03899 0.89521 D35 0.85747 -0.00427 0.00000 0.03949 0.03948 0.89695 D36 -2.49603 0.00081 0.00000 0.07849 0.07847 -2.41757 D37 3.02687 0.00258 0.00000 0.02324 0.02327 3.05014 D38 -0.11863 0.00248 0.00000 0.02293 0.02297 -0.09566 D39 0.10226 -0.00245 0.00000 -0.01621 -0.01625 0.08602 D40 -3.04323 -0.00254 0.00000 -0.01652 -0.01655 -3.05978 D41 0.11279 -0.00004 0.00000 0.00429 0.00429 0.11708 D42 -3.02637 -0.00003 0.00000 0.00365 0.00365 -3.02272 D43 -3.02500 0.00005 0.00000 0.00459 0.00459 -3.02042 D44 0.11902 0.00006 0.00000 0.00394 0.00394 0.12297 D45 -3.13176 0.00001 0.00000 -0.00024 -0.00023 -3.13200 D46 0.02112 0.00002 0.00000 -0.00002 -0.00002 0.02110 D47 0.00742 0.00001 0.00000 0.00040 0.00040 0.00782 D48 -3.12288 0.00001 0.00000 0.00062 0.00062 -3.12227 D49 3.13113 -0.00001 0.00000 0.00039 0.00039 3.13152 D50 -0.00648 -0.00001 0.00000 0.00018 0.00018 -0.00630 D51 -0.00817 0.00000 0.00000 -0.00021 -0.00021 -0.00838 D52 3.13741 0.00000 0.00000 -0.00043 -0.00043 3.13698 D53 -0.00212 0.00000 0.00000 -0.00047 -0.00047 -0.00259 D54 -3.13915 0.00000 0.00000 0.00019 0.00019 -3.13896 D55 3.12825 -0.00001 0.00000 -0.00068 -0.00068 3.12757 D56 -0.00878 -0.00001 0.00000 -0.00002 -0.00002 -0.00879 D57 -0.00268 0.00000 0.00000 0.00034 0.00034 -0.00235 D58 -3.13991 0.00000 0.00000 0.00053 0.00053 -3.13938 D59 3.13432 0.00000 0.00000 -0.00033 -0.00033 3.13399 D60 -0.00290 0.00000 0.00000 -0.00014 -0.00014 -0.00304 D61 0.00197 0.00000 0.00000 -0.00015 -0.00015 0.00182 D62 -3.13801 0.00000 0.00000 0.00006 0.00006 -3.13795 D63 3.13919 0.00000 0.00000 -0.00034 -0.00034 3.13885 D64 -0.00079 0.00000 0.00000 -0.00013 -0.00013 -0.00093 D65 0.00358 0.00000 0.00000 0.00009 0.00009 0.00367 D66 3.14116 0.00000 0.00000 0.00031 0.00031 3.14147 D67 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13973 D68 -0.00204 0.00000 0.00000 0.00010 0.00010 -0.00193 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.128089 0.001800 NO RMS Displacement 0.036555 0.001200 NO Predicted change in Energy=-7.424662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274711 1.010802 -0.064483 2 6 0 2.038111 1.231923 1.291113 3 6 0 1.261717 0.339598 2.052874 4 6 0 0.722056 -0.785191 1.398833 5 6 0 0.956927 -1.006488 0.045561 6 6 0 1.735578 -0.111132 -0.694592 7 1 0 1.915759 -0.286558 -1.751654 8 1 0 0.527172 -1.880515 -0.437088 9 1 0 0.105418 -1.487776 1.951950 10 6 0 1.057221 0.621793 3.478730 11 6 0 0.436634 -0.155793 4.387083 12 6 0 0.374173 0.160408 5.822288 13 6 0 0.894109 -0.626607 6.784073 14 6 0 0.972681 -0.342921 8.222204 15 6 0 0.371975 0.779209 8.825287 16 6 0 0.488768 1.004208 10.193404 17 6 0 1.205634 0.114476 10.999649 18 6 0 1.802392 -1.005642 10.420334 19 6 0 1.684229 -1.230386 9.049806 20 1 0 2.152386 -2.105876 8.605408 21 1 0 2.359707 -1.707403 11.035370 22 1 0 1.292911 0.292442 12.068007 23 1 0 0.013879 1.876287 10.635553 24 1 0 -0.200658 1.476560 8.220648 25 1 0 1.306658 -1.591208 6.485508 26 1 0 0.026139 1.160364 6.083767 27 1 0 0.093735 -1.148340 4.092855 28 1 0 1.457287 1.578718 3.816321 29 1 0 2.461861 2.108741 1.775663 30 1 0 2.879511 1.716305 -0.628272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393742 0.000000 3 C 2.441286 1.406880 0.000000 4 C 2.788839 2.410882 1.408600 0.000000 5 C 2.412079 2.780439 2.436011 1.391215 0.000000 6 C 1.395147 2.416267 2.824230 2.421572 1.398495 7 H 2.158364 3.402820 3.910790 3.405749 2.160472 8 H 3.398889 3.867413 3.415900 2.146700 1.086998 9 H 3.874884 3.401289 2.164834 1.086189 2.142667 10 C 3.766692 2.473878 1.467827 2.533360 3.801053 11 C 4.955393 3.751735 2.524817 3.067124 4.454570 12 C 6.244141 4.944531 3.876638 4.536754 5.922147 13 C 7.175646 5.910625 4.842822 5.390321 6.749503 14 C 8.496884 7.187162 6.213694 6.842281 8.203539 15 C 9.094067 7.729472 6.844740 7.597508 8.978556 16 C 10.412199 9.038977 8.204107 8.977798 10.355712 17 C 11.151743 9.808027 8.949783 9.654995 11.014103 18 C 10.687401 9.402391 8.492137 9.088631 10.409165 19 C 9.404353 8.147731 7.183343 7.724077 9.036344 20 H 9.213884 8.040701 7.050485 7.464903 8.712563 21 H 11.428150 10.183006 9.277986 9.818107 11.101125 22 H 12.193330 10.843403 10.015292 10.738642 12.097078 23 H 10.970469 9.582864 8.808001 9.638567 11.015791 24 H 8.659549 7.286315 6.439927 7.245970 8.621924 25 H 7.114068 5.957082 4.835108 5.183211 6.475887 26 H 6.548238 5.198335 4.295160 5.120361 6.482402 27 H 5.167399 4.158847 2.782024 2.790057 4.140750 28 H 4.006414 2.614249 2.164119 3.460185 4.599161 29 H 2.150962 1.087733 2.155704 3.397612 3.868169 30 H 1.086910 2.150957 3.420691 3.875725 3.400585 6 7 8 9 10 6 C 0.000000 7 H 1.086563 0.000000 8 H 2.158071 2.489369 0.000000 9 H 3.399523 4.293826 2.457564 0.000000 10 C 4.291149 5.377649 4.677192 2.772592 0.000000 11 C 5.245252 6.315774 5.124011 2.795309 1.347173 12 C 6.663099 7.742149 6.585482 4.215241 2.484290 13 C 7.543488 8.603374 7.338399 4.971223 3.537005 14 C 8.952373 10.018503 8.806021 6.432645 4.841319 15 C 9.658168 10.742011 9.637936 7.242447 5.392589 16 C 11.015760 12.099041 11.015011 8.618498 6.749535 17 C 11.708417 12.777357 11.629242 9.254110 7.539471 18 C 11.151063 12.193737 10.967005 8.650186 7.168661 19 C 9.808601 10.845089 9.579280 7.275882 5.904286 20 H 9.520648 10.518300 9.190149 6.988607 5.909517 21 H 11.854519 12.873379 11.619184 9.361548 8.014015 22 H 12.776649 13.845801 12.715561 10.339919 8.598820 23 H 11.631262 12.717623 11.703863 9.312908 7.340465 24 H 9.260199 10.345753 9.314295 6.941005 4.979827 25 H 7.343598 8.362054 6.972347 4.691143 3.741698 26 H 7.105282 8.188899 7.212457 4.908242 2.852964 27 H 5.166343 6.182291 4.609157 2.167678 2.106852 28 H 4.825078 5.889974 5.560836 3.834946 1.090745 29 H 3.399630 4.298564 4.955145 4.303351 2.661666 30 H 2.156967 2.490435 4.301995 4.961781 4.624517 11 12 13 14 15 11 C 0.000000 12 C 1.470952 0.000000 13 C 2.485258 1.347129 0.000000 14 C 3.876920 2.524113 1.467948 0.000000 15 C 4.536085 3.066092 2.532883 1.408450 0.000000 16 C 5.921291 4.453289 3.800973 2.436095 1.391405 17 C 6.662615 5.243902 4.291542 2.824479 2.421716 18 C 6.244010 4.953939 3.767100 2.441188 2.788542 19 C 4.944919 3.750656 2.474345 1.406706 2.410579 20 H 4.953876 4.005476 2.662472 2.155588 3.397341 21 H 7.092631 5.882796 4.624892 3.420462 3.875408 22 H 7.741493 6.314310 5.378071 3.911066 3.405921 23 H 6.584182 5.122652 4.676877 3.415909 2.146829 24 H 4.215085 2.795499 2.772287 2.165003 1.086184 25 H 2.687144 2.092259 1.090776 2.164688 3.459346 26 H 2.186210 1.090601 2.106434 2.780057 2.789411 27 H 1.090550 2.186872 2.855777 4.297996 5.117497 28 H 2.091896 2.684891 3.740077 4.831080 5.187182 29 H 4.006142 4.952738 5.918120 7.055933 7.472113 30 H 5.884401 7.092761 8.023335 9.284790 9.825256 16 17 18 19 20 16 C 0.000000 17 C 1.398411 0.000000 18 C 2.411764 1.395131 0.000000 19 C 2.780352 2.416526 1.393851 0.000000 20 H 3.868072 3.399807 2.151038 1.087723 0.000000 21 H 3.400317 2.156943 1.086893 2.150879 2.471129 22 H 2.160415 1.086589 2.158569 3.403186 4.298862 23 H 1.086985 2.157968 3.398619 3.867309 4.955029 24 H 2.142473 3.399380 3.874553 3.401156 4.303337 25 H 4.599307 4.826700 4.008928 2.616940 2.339683 26 H 4.138542 5.162460 5.162604 4.154797 4.641974 27 H 6.481220 7.108786 6.555675 5.206512 5.051540 28 H 6.475745 7.335362 7.100071 5.944067 6.082331 29 H 8.716160 9.520353 9.212200 8.041619 8.031450 30 H 11.105467 11.856486 11.429824 10.187093 10.019911 21 22 23 24 25 21 H 0.000000 22 H 2.490738 0.000000 23 H 4.301813 2.489259 0.000000 24 H 4.961427 4.293606 2.457147 0.000000 25 H 4.671580 5.891742 5.560366 3.833264 0.000000 26 H 6.179644 6.178117 4.607760 2.172022 3.061416 27 H 7.324322 8.192492 7.208442 4.900555 2.718842 28 H 7.982958 8.352954 6.976668 4.707155 4.146766 29 H 10.015766 10.516545 9.194797 7.001892 6.099734 30 H 12.166861 12.874011 11.623733 9.372742 8.001210 26 27 28 29 30 26 H 0.000000 27 H 3.049330 0.000000 28 H 2.713764 3.061468 0.000000 29 H 5.039039 4.646071 2.335461 0.000000 30 H 7.314524 6.185125 4.668625 2.471303 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2947141 0.1462182 0.1433295 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2232361740 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004147 -0.000778 0.000216 Rot= 1.000000 0.000013 -0.000011 -0.000080 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104753995 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022129 0.000026142 -0.000003553 2 6 0.000000281 -0.000007839 -0.000027744 3 6 0.000057629 0.000026120 -0.000069241 4 6 -0.000037756 0.000043208 0.000160172 5 6 -0.000000248 0.000004136 -0.000019823 6 6 -0.000024458 -0.000040619 0.000000065 7 1 -0.000007863 -0.000018413 -0.000014390 8 1 0.000040601 0.000009508 -0.000044461 9 1 0.000006597 -0.000008107 -0.000049333 10 6 -0.006616535 0.003963907 -0.001196705 11 6 0.006633547 -0.007886157 0.001944277 12 6 0.006910387 0.007771872 -0.001336132 13 6 -0.006768805 -0.003871769 0.000631332 14 6 -0.000016683 0.000012768 -0.000078374 15 6 -0.000009389 0.000081775 0.000073059 16 6 -0.000028694 -0.000026226 -0.000081595 17 6 -0.000038441 0.000067994 -0.000020139 18 6 0.000039905 -0.000101724 -0.000056420 19 6 0.000040997 -0.000038138 0.000146366 20 1 0.000004220 0.000011220 -0.000023560 21 1 0.000000960 0.000011775 0.000013463 22 1 0.000008537 -0.000002041 -0.000010079 23 1 0.000013372 -0.000000856 0.000037299 24 1 -0.000001521 -0.000023224 -0.000022278 25 1 0.000012241 0.000023747 -0.000020691 26 1 -0.000097773 -0.000022199 -0.000093154 27 1 -0.000104904 0.000041492 0.000095922 28 1 -0.000004866 -0.000015157 0.000026671 29 1 -0.000016033 -0.000016623 0.000043823 30 1 -0.000017433 -0.000016573 -0.000004777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886157 RMS 0.001949978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008157544 RMS 0.000956972 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.92D-05 DEPred=-7.42D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 9.9379D-01 3.3863D-01 Trust test= 1.07D+00 RLast= 1.13D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00214 0.00974 0.01733 0.01817 Eigenvalues --- 0.01962 0.02043 0.02065 0.02088 0.02104 Eigenvalues --- 0.02144 0.02163 0.02166 0.02227 0.02327 Eigenvalues --- 0.02359 0.02406 0.02474 0.02554 0.02592 Eigenvalues --- 0.02622 0.02728 0.02759 0.02795 0.02844 Eigenvalues --- 0.02998 0.11920 0.12000 0.12262 0.12402 Eigenvalues --- 0.13252 0.13309 0.14245 0.14423 0.14856 Eigenvalues --- 0.15324 0.15712 0.15852 0.15957 0.16004 Eigenvalues --- 0.16591 0.18204 0.19692 0.20492 0.20827 Eigenvalues --- 0.21962 0.22178 0.22316 0.22904 0.23117 Eigenvalues --- 0.23805 0.25481 0.32791 0.33625 0.33976 Eigenvalues --- 0.34802 0.34914 0.34986 0.35078 0.35107 Eigenvalues --- 0.35149 0.35183 0.35198 0.35215 0.35225 Eigenvalues --- 0.35313 0.35355 0.35439 0.35920 0.37809 Eigenvalues --- 0.38615 0.41779 0.42173 0.42558 0.42759 Eigenvalues --- 0.44543 0.45649 0.46390 0.48014 0.48725 Eigenvalues --- 0.49088 0.57306 0.578981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.62100832D-07 EMin= 1.57003712D-03 Quartic linear search produced a step of 0.10937. Iteration 1 RMS(Cart)= 0.00525856 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 0.00002 0.00002 -0.00001 0.00001 2.63380 R2 2.63645 0.00002 -0.00002 0.00009 0.00007 2.63652 R3 2.05396 -0.00002 0.00000 -0.00005 -0.00005 2.05391 R4 2.65862 -0.00002 -0.00004 0.00001 -0.00004 2.65858 R5 2.05552 0.00000 0.00000 0.00001 0.00001 2.05553 R6 2.66187 -0.00002 -0.00003 -0.00005 -0.00008 2.66179 R7 2.77379 0.00003 0.00013 -0.00004 0.00009 2.77388 R8 2.62902 0.00007 -0.00001 0.00017 0.00016 2.62918 R9 2.05260 -0.00002 0.00000 -0.00007 -0.00007 2.05253 R10 2.64277 -0.00004 0.00000 -0.00012 -0.00012 2.64266 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05331 0.00002 0.00000 0.00004 0.00004 2.05335 R13 2.54579 0.00005 -0.00018 0.00010 -0.00008 2.54571 R14 2.06121 -0.00001 -0.00001 -0.00002 -0.00002 2.06118 R15 2.77970 0.00001 0.00064 -0.00011 0.00052 2.78022 R16 2.06084 -0.00003 0.00002 -0.00011 -0.00008 2.06076 R17 2.54570 0.00008 -0.00019 0.00018 -0.00001 2.54570 R18 2.06094 -0.00001 0.00002 -0.00006 -0.00004 2.06089 R19 2.77402 -0.00002 0.00016 -0.00020 -0.00004 2.77398 R20 2.06127 -0.00001 -0.00001 -0.00002 -0.00003 2.06124 R21 2.66159 0.00003 -0.00004 0.00010 0.00006 2.66165 R22 2.65829 0.00010 -0.00008 0.00026 0.00018 2.65847 R23 2.62938 -0.00006 0.00002 -0.00013 -0.00011 2.62926 R24 2.05259 0.00000 0.00000 0.00000 -0.00001 2.05258 R25 2.64261 0.00000 -0.00001 -0.00001 -0.00002 2.64259 R26 2.05410 0.00001 0.00000 0.00003 0.00003 2.05413 R27 2.63642 0.00006 -0.00003 0.00016 0.00013 2.63655 R28 2.05336 -0.00001 0.00000 -0.00003 -0.00003 2.05333 R29 2.63400 -0.00007 0.00004 -0.00019 -0.00015 2.63385 R30 2.05393 0.00000 -0.00001 0.00001 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00001 0.00001 2.05551 A1 2.09586 -0.00001 0.00001 -0.00009 -0.00008 2.09578 A2 2.08977 0.00002 -0.00001 0.00014 0.00013 2.08990 A3 2.09756 -0.00001 0.00001 -0.00005 -0.00005 2.09751 A4 2.11729 0.00001 -0.00002 0.00005 0.00003 2.11731 A5 2.08867 0.00005 -0.00004 0.00041 0.00037 2.08904 A6 2.07723 -0.00005 0.00006 -0.00046 -0.00040 2.07683 A7 2.05611 0.00001 0.00001 0.00009 0.00010 2.05621 A8 2.07250 0.00001 -0.00001 0.00014 0.00013 2.07263 A9 2.15458 -0.00003 -0.00001 -0.00023 -0.00024 2.15434 A10 2.11063 -0.00003 0.00002 -0.00018 -0.00016 2.11047 A11 2.09158 0.00006 -0.00007 0.00038 0.00031 2.09189 A12 2.08093 -0.00003 0.00005 -0.00020 -0.00015 2.08078 A13 2.10247 0.00002 -0.00002 0.00012 0.00010 2.10256 A14 2.08641 0.00005 -0.00003 0.00037 0.00034 2.08674 A15 2.09430 -0.00007 0.00006 -0.00049 -0.00043 2.09387 A16 2.08401 0.00000 0.00000 0.00001 0.00001 2.08402 A17 2.10033 0.00002 -0.00001 0.00017 0.00016 2.10049 A18 2.09884 -0.00002 0.00001 -0.00018 -0.00017 2.09867 A19 2.22458 0.00004 -0.00007 0.00014 0.00007 2.22465 A20 2.00228 0.00001 -0.00002 0.00029 0.00027 2.00255 A21 2.05630 -0.00005 0.00009 -0.00042 -0.00034 2.05597 A22 2.15719 0.00021 0.00016 0.00009 0.00022 2.15741 A23 2.08089 0.00068 0.00048 0.00055 0.00100 2.08189 A24 2.03257 -0.00030 0.00007 -0.00060 -0.00056 2.03201 A25 2.15871 0.00015 0.00027 -0.00047 -0.00023 2.15848 A26 2.03150 -0.00026 -0.00002 -0.00021 -0.00025 2.03125 A27 2.08020 0.00071 0.00045 0.00070 0.00113 2.08132 A28 2.22334 0.00005 -0.00011 0.00032 0.00021 2.22355 A29 2.05691 -0.00005 0.00011 -0.00049 -0.00038 2.05653 A30 2.00293 0.00000 0.00000 0.00017 0.00017 2.00310 A31 2.15392 -0.00001 -0.00004 -0.00020 -0.00024 2.15368 A32 2.07320 -0.00001 0.00003 0.00006 0.00009 2.07328 A33 2.05607 0.00002 0.00000 0.00014 0.00015 2.05622 A34 2.11070 -0.00003 0.00002 -0.00016 -0.00014 2.11057 A35 2.09208 -0.00002 0.00002 -0.00020 -0.00018 2.09191 A36 2.08034 0.00004 -0.00004 0.00035 0.00031 2.08065 A37 2.10254 0.00000 -0.00001 -0.00001 -0.00002 2.10252 A38 2.08636 0.00004 -0.00004 0.00033 0.00029 2.08665 A39 2.09427 -0.00004 0.00005 -0.00031 -0.00027 2.09401 A40 2.08368 0.00005 -0.00003 0.00024 0.00022 2.08390 A41 2.09883 -0.00002 0.00001 -0.00001 -0.00001 2.09883 A42 2.10066 -0.00003 0.00002 -0.00023 -0.00021 2.10045 A43 2.09611 -0.00004 0.00003 -0.00021 -0.00018 2.09593 A44 2.09756 0.00001 0.00001 -0.00010 -0.00009 2.09748 A45 2.08951 0.00004 -0.00003 0.00030 0.00027 2.08978 A46 2.11723 0.00000 -0.00002 -0.00001 -0.00003 2.11720 A47 2.07731 -0.00002 0.00005 -0.00028 -0.00024 2.07707 A48 2.08865 0.00002 -0.00003 0.00029 0.00026 2.08891 D1 0.00276 0.00000 0.00002 -0.00011 -0.00009 0.00267 D2 3.14141 -0.00001 0.00002 -0.00026 -0.00024 3.14118 D3 -3.14016 0.00000 0.00001 -0.00008 -0.00007 -3.14022 D4 -0.00150 0.00000 0.00002 -0.00023 -0.00021 -0.00171 D5 0.00155 0.00000 0.00000 0.00014 0.00014 0.00170 D6 3.13949 0.00000 -0.00002 0.00011 0.00009 3.13958 D7 -3.13871 0.00000 0.00000 0.00012 0.00012 -3.13859 D8 -0.00078 0.00000 -0.00002 0.00009 0.00007 -0.00071 D9 -0.00621 0.00000 -0.00002 -0.00015 -0.00017 -0.00639 D10 3.13331 0.00000 0.00001 -0.00001 0.00000 3.13331 D11 3.13829 0.00000 -0.00002 0.00000 -0.00003 3.13827 D12 -0.00537 0.00000 0.00001 0.00013 0.00015 -0.00522 D13 0.00552 0.00001 0.00001 0.00037 0.00038 0.00590 D14 -3.12587 0.00000 0.00006 0.00026 0.00032 -3.12555 D15 -3.13389 0.00000 -0.00003 0.00023 0.00020 -3.13369 D16 0.01790 0.00000 0.00002 0.00011 0.00014 0.01804 D17 -3.04774 0.00001 0.00043 0.00245 0.00288 -3.04486 D18 0.10034 0.00000 0.00042 0.00142 0.00184 0.10218 D19 0.09166 0.00001 0.00047 0.00260 0.00306 0.09472 D20 -3.04345 0.00000 0.00046 0.00156 0.00203 -3.04143 D21 -0.00140 -0.00001 0.00001 -0.00034 -0.00034 -0.00173 D22 -3.13875 -0.00001 0.00006 -0.00050 -0.00044 -3.13919 D23 3.13006 0.00000 -0.00005 -0.00022 -0.00027 3.12979 D24 -0.00729 -0.00001 0.00001 -0.00038 -0.00038 -0.00767 D25 -0.00222 0.00000 -0.00001 0.00008 0.00007 -0.00216 D26 -3.14016 0.00000 0.00001 0.00011 0.00012 -3.14004 D27 3.13510 0.00001 -0.00007 0.00024 0.00018 3.13528 D28 -0.00283 0.00001 -0.00004 0.00027 0.00023 -0.00260 D29 3.05139 0.00205 0.00261 -0.00024 0.00237 3.05376 D30 0.08546 -0.00205 -0.00177 -0.00044 -0.00222 0.08324 D31 -0.09686 0.00206 0.00261 0.00082 0.00344 -0.09342 D32 -3.06279 -0.00204 -0.00177 0.00062 -0.00115 -3.06394 D33 -2.07345 -0.00816 0.00000 0.00000 0.00000 -2.07345 D34 0.89521 -0.00407 0.00426 0.00026 0.00452 0.89973 D35 0.89695 -0.00407 0.00432 0.00030 0.00461 0.90157 D36 -2.41757 0.00001 0.00858 0.00056 0.00913 -2.40843 D37 3.05014 0.00205 0.00255 -0.00021 0.00234 3.05248 D38 -0.09566 0.00207 0.00251 0.00100 0.00352 -0.09215 D39 0.08602 -0.00205 -0.00178 -0.00039 -0.00217 0.08385 D40 -3.05978 -0.00203 -0.00181 0.00082 -0.00099 -3.06077 D41 0.11708 0.00001 0.00047 0.00194 0.00241 0.11948 D42 -3.02272 0.00001 0.00040 0.00190 0.00230 -3.02042 D43 -3.02042 0.00000 0.00050 0.00076 0.00126 -3.01916 D44 0.12297 0.00000 0.00043 0.00073 0.00116 0.12412 D45 -3.13200 0.00000 -0.00003 0.00001 -0.00001 -3.13201 D46 0.02110 0.00000 0.00000 0.00031 0.00031 0.02141 D47 0.00782 0.00000 0.00004 0.00004 0.00009 0.00791 D48 -3.12227 0.00000 0.00007 0.00034 0.00041 -3.12186 D49 3.13152 0.00000 0.00004 -0.00007 -0.00003 3.13150 D50 -0.00630 0.00000 0.00002 0.00031 0.00033 -0.00597 D51 -0.00838 0.00000 -0.00002 -0.00010 -0.00012 -0.00850 D52 3.13698 0.00001 -0.00005 0.00028 0.00023 3.13721 D53 -0.00259 0.00001 -0.00005 0.00013 0.00008 -0.00252 D54 -3.13896 0.00000 0.00002 -0.00019 -0.00017 -3.13912 D55 3.12757 0.00000 -0.00007 -0.00017 -0.00024 3.12733 D56 -0.00879 -0.00001 0.00000 -0.00049 -0.00049 -0.00928 D57 -0.00235 -0.00001 0.00004 -0.00025 -0.00021 -0.00256 D58 -3.13938 -0.00001 0.00006 -0.00031 -0.00025 -3.13963 D59 3.13399 0.00000 -0.00004 0.00007 0.00004 3.13403 D60 -0.00304 0.00000 -0.00002 0.00001 0.00000 -0.00304 D61 0.00182 0.00000 -0.00002 0.00019 0.00018 0.00199 D62 -3.13795 0.00000 0.00001 -0.00002 -0.00002 -3.13797 D63 3.13885 0.00001 -0.00004 0.00025 0.00022 3.13906 D64 -0.00093 0.00000 -0.00001 0.00004 0.00002 -0.00090 D65 0.00367 0.00000 0.00001 -0.00002 -0.00001 0.00366 D66 3.14147 -0.00001 0.00003 -0.00040 -0.00037 3.14110 D67 -3.13973 0.00000 -0.00001 0.00020 0.00018 -3.13955 D68 -0.00193 0.00000 0.00001 -0.00019 -0.00018 -0.00211 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019207 0.001800 NO RMS Displacement 0.005259 0.001200 NO Predicted change in Energy=-1.286367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277074 1.007999 -0.065626 2 6 0 2.042510 1.229101 1.290333 3 6 0 1.263056 0.339484 2.052102 4 6 0 0.717948 -0.782478 1.397814 5 6 0 0.951024 -1.003867 0.044159 6 6 0 1.732789 -0.111338 -0.696011 7 1 0 1.911300 -0.286995 -1.753339 8 1 0 0.517608 -1.875766 -0.439062 9 1 0 0.098599 -1.482819 1.950678 10 6 0 1.060814 0.621357 3.478393 11 6 0 0.440427 -0.155696 4.387278 12 6 0 0.377686 0.161329 5.822572 13 6 0 0.897816 -0.625212 6.784635 14 6 0 0.973990 -0.342456 8.223055 15 6 0 0.367876 0.776698 8.826335 16 6 0 0.482486 1.001095 10.194675 17 6 0 1.202510 0.113832 11.000805 18 6 0 1.804553 -1.003482 10.421370 19 6 0 1.688551 -1.227660 9.050645 20 1 0 2.160933 -2.100599 8.605689 21 1 0 2.364328 -1.703131 11.036581 22 1 0 1.288281 0.291426 12.069331 23 1 0 0.003715 1.870794 10.637356 24 1 0 -0.207377 1.471727 8.221516 25 1 0 1.313556 -1.588267 6.485565 26 1 0 0.025163 1.159871 6.083341 27 1 0 0.093559 -1.146978 4.093609 28 1 0 1.463399 1.577082 3.816347 29 1 0 2.470246 2.103611 1.775561 30 1 0 2.884255 1.711337 -0.629509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393747 0.000000 3 C 2.441294 1.406862 0.000000 4 C 2.788967 2.410906 1.408558 0.000000 5 C 2.412067 2.780367 2.435938 1.391301 0.000000 6 C 1.395187 2.416250 2.824184 2.421659 1.398433 7 H 2.158512 3.402896 3.910764 3.405783 2.160332 8 H 3.398717 3.867342 3.415981 2.146981 1.086996 9 H 3.874972 3.401376 2.164957 1.086154 2.142624 10 C 3.766809 2.474002 1.467876 2.533204 3.800970 11 C 4.955382 3.751720 2.524870 3.067046 4.454524 12 C 6.244630 4.944995 3.877121 4.537074 5.922539 13 C 7.176058 5.910682 4.843646 5.392117 6.751313 14 C 8.498469 7.188474 6.215244 6.844201 8.205628 15 C 9.097555 7.733072 6.847097 7.598455 8.979816 16 C 10.416063 9.042840 8.206614 8.978939 10.357238 17 C 11.154376 9.810336 8.951752 9.656894 11.016378 18 C 10.688612 9.403026 8.493611 9.091431 10.412254 19 C 9.404835 8.147601 7.184468 7.726971 9.039404 20 H 9.212414 8.038368 7.050509 7.468139 8.715876 21 H 11.428772 10.182873 9.279328 9.821609 11.104942 22 H 12.196244 10.845963 10.017376 10.740570 12.099434 23 H 10.975718 9.588289 8.811211 9.639457 11.017118 24 H 8.663963 7.291238 6.442500 7.245728 8.622043 25 H 7.112459 5.954778 4.834705 5.185485 6.478014 26 H 6.550112 5.200713 4.296080 5.119262 6.481567 27 H 5.168259 4.159630 2.782992 2.791063 4.141712 28 H 4.006948 2.614805 2.164335 3.460133 4.599264 29 H 2.151197 1.087737 2.155441 3.397463 3.868102 30 H 1.086884 2.151018 3.420717 3.875827 3.400521 6 7 8 9 10 6 C 0.000000 7 H 1.086584 0.000000 8 H 2.157752 2.488754 0.000000 9 H 3.399485 4.293672 2.457810 0.000000 10 C 4.291158 5.377681 4.677302 2.772604 0.000000 11 C 5.245187 6.315685 5.124271 2.795554 1.347131 12 C 6.663526 7.742571 6.586152 4.215766 2.484646 13 C 7.544621 8.604565 7.340998 4.974071 3.537194 14 C 8.954268 10.020482 8.808609 6.435018 4.842343 15 C 9.660573 10.744446 9.638754 7.242417 5.394884 16 C 11.018520 12.101889 11.016076 8.618625 6.751822 17 C 11.710994 12.780111 11.631773 9.255956 7.540845 18 C 11.153351 12.196241 10.971148 8.654056 7.169252 19 C 9.810475 10.847144 9.583615 7.280288 5.904481 20 H 9.521664 10.519550 9.195574 6.994573 5.908338 21 H 11.856912 12.876053 11.624567 9.366734 8.014274 22 H 12.779427 13.848788 12.718120 10.341685 8.600280 23 H 11.634592 12.721016 11.704180 9.312041 7.343657 24 H 9.262430 10.347928 9.313266 6.938759 4.982835 25 H 7.343848 8.362425 6.976149 4.696003 3.740241 26 H 7.105742 8.189291 7.211057 4.905927 2.854527 27 H 5.167212 6.183086 4.610429 2.169094 2.107388 28 H 4.825422 5.890398 5.561042 3.834892 1.090732 29 H 3.399780 4.298901 4.955077 4.303238 2.661431 30 H 2.156951 2.490574 4.301696 4.961842 4.624701 11 12 13 14 15 11 C 0.000000 12 C 1.471228 0.000000 13 C 2.485352 1.347126 0.000000 14 C 3.877210 2.524222 1.467925 0.000000 15 C 4.536503 3.066165 2.532732 1.408484 0.000000 16 C 5.921638 4.453254 3.800756 2.435978 1.391345 17 C 6.662744 5.243728 4.291283 2.824237 2.421637 18 C 6.244186 4.953956 3.767108 2.441184 2.788766 19 C 4.945090 3.750748 2.474470 1.406800 2.410798 20 H 4.953562 4.005250 2.662417 2.155530 3.397436 21 H 7.092897 5.882928 4.625106 3.420585 3.875636 22 H 7.741623 6.314120 5.377797 3.910809 3.405827 23 H 6.584896 5.122916 4.676850 3.415956 2.146964 24 H 4.215393 2.795420 2.771864 2.164923 1.086180 25 H 2.686527 2.092009 1.090760 2.164768 3.459274 26 H 2.186274 1.090578 2.107098 2.781301 2.790751 27 H 1.090505 2.186713 2.856693 4.298225 5.116100 28 H 2.091639 2.684785 3.739080 4.831482 5.190450 29 H 4.005708 4.952734 5.916911 7.056359 7.476234 30 H 5.884408 7.093290 8.023399 9.286284 9.829482 16 17 18 19 20 16 C 0.000000 17 C 1.398398 0.000000 18 C 2.411966 1.395202 0.000000 19 C 2.780421 2.416394 1.393772 0.000000 20 H 3.868147 3.399832 2.151132 1.087728 0.000000 21 H 3.400437 2.156955 1.086895 2.150974 2.471556 22 H 2.160387 1.086575 2.158495 3.402985 4.298851 23 H 1.086998 2.157805 3.398695 3.867395 4.955121 24 H 2.142606 3.399428 3.874775 3.401277 4.303253 25 H 4.599235 4.826682 4.009191 2.617306 2.339969 26 H 4.139737 5.163506 5.163799 4.155966 4.642673 27 H 6.479853 7.108360 6.556574 5.207947 5.053938 28 H 6.478967 7.336594 7.099439 5.942655 6.078625 29 H 8.720562 9.522159 9.211254 8.039605 8.026313 30 H 11.110171 11.859363 11.430570 10.186893 10.017132 21 22 23 24 25 21 H 0.000000 22 H 2.490523 0.000000 23 H 4.301722 2.488989 0.000000 24 H 4.961651 4.293692 2.457661 0.000000 25 H 4.672158 5.891717 5.560409 3.832796 0.000000 26 H 6.180863 6.179138 4.609221 2.173274 3.061700 27 H 7.326020 8.191979 7.206639 4.897734 2.721137 28 H 7.981432 8.354360 6.981627 4.712548 4.143261 29 H 10.013441 10.518686 9.201597 7.008515 6.095247 30 H 12.166617 12.877260 11.630356 9.378499 7.998673 26 27 28 29 30 26 H 0.000000 27 H 3.047174 0.000000 28 H 2.716957 3.061673 0.000000 29 H 5.042425 4.646323 2.335761 0.000000 30 H 7.317164 6.185935 4.669314 2.471770 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2977589 0.1461335 0.1432940 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1780309914 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000387 0.000117 0.000026 Rot= 1.000000 0.000002 0.000001 0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104755370 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008296 0.000004029 -0.000002877 2 6 -0.000003721 -0.000001242 0.000005266 3 6 0.000009443 -0.000002818 -0.000040847 4 6 0.000000415 0.000012995 0.000035626 5 6 -0.000009275 -0.000011677 0.000006278 6 6 -0.000001215 -0.000001560 0.000004558 7 1 0.000001612 0.000001209 -0.000001160 8 1 0.000006971 0.000001049 -0.000007669 9 1 -0.000000349 -0.000005188 -0.000008713 10 6 -0.006504035 0.003863287 -0.001129146 11 6 0.006422992 -0.007707713 0.001980084 12 6 0.006742109 0.007585288 -0.001374726 13 6 -0.006649267 -0.003751571 0.000547136 14 6 -0.000017326 0.000017653 -0.000017285 15 6 -0.000001354 0.000004791 0.000013800 16 6 0.000001345 -0.000002341 -0.000005680 17 6 -0.000007681 0.000013765 -0.000009238 18 6 0.000011530 -0.000017327 -0.000006415 19 6 0.000008184 -0.000001906 0.000017246 20 1 0.000000102 0.000000380 -0.000000993 21 1 -0.000000551 0.000004927 -0.000000930 22 1 -0.000003446 0.000006004 0.000002434 23 1 0.000000765 -0.000004325 0.000010696 24 1 0.000002401 -0.000007093 -0.000011915 25 1 0.000002932 0.000003804 -0.000002480 26 1 -0.000006624 0.000001573 -0.000016432 27 1 -0.000007210 -0.000003491 0.000015482 28 1 -0.000002049 0.000001372 0.000000111 29 1 -0.000001458 -0.000003105 0.000001254 30 1 -0.000003538 -0.000000768 -0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707713 RMS 0.001904856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008017689 RMS 0.000940297 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-06 DEPred=-1.29D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 9.9379D-01 4.4409D-02 Trust test= 1.07D+00 RLast= 1.48D-02 DXMaxT set to 5.91D-01 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00209 0.00962 0.01733 0.01817 Eigenvalues --- 0.01961 0.02045 0.02065 0.02088 0.02104 Eigenvalues --- 0.02144 0.02162 0.02166 0.02228 0.02328 Eigenvalues --- 0.02359 0.02408 0.02474 0.02555 0.02592 Eigenvalues --- 0.02622 0.02728 0.02759 0.02794 0.02841 Eigenvalues --- 0.02997 0.11939 0.12000 0.12184 0.12394 Eigenvalues --- 0.13189 0.13310 0.14262 0.14364 0.14861 Eigenvalues --- 0.15316 0.15651 0.15852 0.15959 0.16000 Eigenvalues --- 0.16603 0.18191 0.19652 0.20481 0.20791 Eigenvalues --- 0.21960 0.22196 0.22317 0.22904 0.23107 Eigenvalues --- 0.23804 0.25416 0.32792 0.33594 0.33934 Eigenvalues --- 0.34801 0.34904 0.34988 0.35078 0.35108 Eigenvalues --- 0.35149 0.35183 0.35198 0.35215 0.35225 Eigenvalues --- 0.35316 0.35351 0.35437 0.35924 0.37807 Eigenvalues --- 0.38552 0.41770 0.42177 0.42574 0.42757 Eigenvalues --- 0.44532 0.45640 0.46399 0.48028 0.48732 Eigenvalues --- 0.49055 0.57310 0.578801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.11986300D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09330 -0.09330 Iteration 1 RMS(Cart)= 0.00125284 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 0.00000 0.00000 -0.00001 0.00000 2.63380 R2 2.63652 0.00000 0.00001 0.00000 0.00001 2.63653 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65858 -0.00001 0.00000 -0.00001 -0.00002 2.65857 R5 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05552 R6 2.66179 -0.00001 -0.00001 -0.00003 -0.00004 2.66175 R7 2.77388 0.00001 0.00001 0.00003 0.00004 2.77393 R8 2.62918 0.00001 0.00002 0.00001 0.00002 2.62920 R9 2.05253 0.00000 -0.00001 0.00000 0.00000 2.05253 R10 2.64266 0.00001 -0.00001 0.00002 0.00001 2.64266 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.54571 0.00001 -0.00001 0.00001 0.00000 2.54571 R14 2.06118 0.00000 0.00000 0.00000 0.00000 2.06119 R15 2.78022 -0.00001 0.00005 -0.00002 0.00002 2.78024 R16 2.06076 0.00000 -0.00001 0.00001 0.00000 2.06076 R17 2.54570 0.00000 0.00000 -0.00001 -0.00001 2.54569 R18 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R19 2.77398 -0.00001 0.00000 -0.00001 -0.00002 2.77396 R20 2.06124 0.00000 0.00000 0.00000 -0.00001 2.06123 R21 2.66165 0.00000 0.00001 -0.00002 -0.00001 2.66164 R22 2.65847 0.00001 0.00002 0.00002 0.00003 2.65850 R23 2.62926 0.00000 -0.00001 0.00001 0.00000 2.62926 R24 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R25 2.64259 -0.00001 0.00000 -0.00002 -0.00002 2.64257 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63655 0.00001 0.00001 0.00002 0.00003 2.63658 R28 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 R29 2.63385 -0.00001 -0.00001 -0.00001 -0.00002 2.63382 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09578 -0.00001 -0.00001 -0.00003 -0.00003 2.09574 A2 2.08990 0.00001 0.00001 0.00003 0.00004 2.08994 A3 2.09751 0.00000 0.00000 0.00000 -0.00001 2.09750 A4 2.11731 0.00000 0.00000 -0.00002 -0.00002 2.11730 A5 2.08904 0.00000 0.00003 0.00000 0.00004 2.08908 A6 2.07683 0.00000 -0.00004 0.00002 -0.00002 2.07681 A7 2.05621 0.00001 0.00001 0.00006 0.00007 2.05628 A8 2.07263 0.00000 0.00001 0.00002 0.00003 2.07266 A9 2.15434 -0.00001 -0.00002 -0.00008 -0.00010 2.15424 A10 2.11047 -0.00001 -0.00002 -0.00003 -0.00005 2.11042 A11 2.09189 0.00001 0.00003 0.00005 0.00007 2.09197 A12 2.08078 -0.00001 -0.00001 -0.00001 -0.00003 2.08075 A13 2.10256 0.00000 0.00001 -0.00002 -0.00001 2.10255 A14 2.08674 0.00001 0.00003 0.00005 0.00008 2.08682 A15 2.09387 -0.00001 -0.00004 -0.00003 -0.00007 2.09381 A16 2.08402 0.00001 0.00000 0.00004 0.00004 2.08406 A17 2.10049 -0.00001 0.00001 -0.00005 -0.00004 2.10045 A18 2.09867 0.00000 -0.00002 0.00001 0.00000 2.09867 A19 2.22465 0.00000 0.00001 -0.00005 -0.00004 2.22461 A20 2.00255 0.00000 0.00003 0.00002 0.00004 2.00260 A21 2.05597 0.00000 -0.00003 0.00003 0.00000 2.05597 A22 2.15741 0.00017 0.00002 0.00000 0.00002 2.15744 A23 2.08189 0.00058 0.00009 0.00002 0.00011 2.08201 A24 2.03201 -0.00019 -0.00005 -0.00005 -0.00010 2.03190 A25 2.15848 0.00018 -0.00002 0.00005 0.00002 2.15851 A26 2.03125 -0.00019 -0.00002 -0.00009 -0.00011 2.03114 A27 2.08132 0.00058 0.00011 0.00003 0.00014 2.08146 A28 2.22355 0.00000 0.00002 -0.00002 0.00000 2.22355 A29 2.05653 0.00000 -0.00004 0.00000 -0.00003 2.05650 A30 2.00310 0.00000 0.00002 0.00002 0.00003 2.00314 A31 2.15368 0.00001 -0.00002 0.00003 0.00001 2.15369 A32 2.07328 -0.00001 0.00001 -0.00003 -0.00003 2.07326 A33 2.05622 0.00000 0.00001 0.00000 0.00002 2.05624 A34 2.11057 0.00000 -0.00001 -0.00001 -0.00002 2.11055 A35 2.09191 -0.00001 -0.00002 -0.00008 -0.00010 2.09181 A36 2.08065 0.00002 0.00003 0.00009 0.00012 2.08077 A37 2.10252 0.00000 0.00000 0.00000 0.00000 2.10251 A38 2.08665 0.00001 0.00003 0.00006 0.00009 2.08674 A39 2.09401 -0.00001 -0.00002 -0.00006 -0.00009 2.09392 A40 2.08390 0.00001 0.00002 0.00002 0.00004 2.08394 A41 2.09883 -0.00001 0.00000 -0.00005 -0.00005 2.09878 A42 2.10045 0.00000 -0.00002 0.00003 0.00001 2.10046 A43 2.09593 -0.00001 -0.00002 -0.00002 -0.00004 2.09589 A44 2.09748 0.00000 -0.00001 0.00002 0.00001 2.09748 A45 2.08978 0.00000 0.00003 0.00001 0.00003 2.08981 A46 2.11720 0.00000 0.00000 0.00001 0.00000 2.11720 A47 2.07707 0.00000 -0.00002 0.00000 -0.00002 2.07705 A48 2.08891 0.00000 0.00002 -0.00001 0.00001 2.08892 D1 0.00267 0.00000 -0.00001 0.00005 0.00004 0.00271 D2 3.14118 0.00000 -0.00002 -0.00002 -0.00004 3.14114 D3 -3.14022 0.00000 -0.00001 -0.00002 -0.00003 -3.14025 D4 -0.00171 0.00000 -0.00002 -0.00008 -0.00010 -0.00182 D5 0.00170 0.00000 0.00001 -0.00001 0.00001 0.00171 D6 3.13958 0.00000 0.00001 -0.00006 -0.00005 3.13953 D7 -3.13859 0.00000 0.00001 0.00006 0.00007 -3.13852 D8 -0.00071 0.00000 0.00001 0.00001 0.00001 -0.00070 D9 -0.00639 0.00000 -0.00002 -0.00007 -0.00009 -0.00647 D10 3.13331 0.00000 0.00000 -0.00005 -0.00005 3.13325 D11 3.13827 0.00000 0.00000 -0.00001 -0.00001 3.13826 D12 -0.00522 0.00000 0.00001 0.00001 0.00002 -0.00520 D13 0.00590 0.00000 0.00004 0.00005 0.00009 0.00599 D14 -3.12555 0.00000 0.00003 0.00019 0.00022 -3.12533 D15 -3.13369 0.00000 0.00002 0.00003 0.00005 -3.13364 D16 0.01804 0.00000 0.00001 0.00018 0.00019 0.01823 D17 -3.04486 0.00000 0.00027 0.00127 0.00154 -3.04332 D18 0.10218 0.00000 0.00017 0.00119 0.00136 0.10354 D19 0.09472 0.00000 0.00029 0.00129 0.00157 0.09629 D20 -3.04143 0.00000 0.00019 0.00121 0.00139 -3.04003 D21 -0.00173 0.00000 -0.00003 -0.00001 -0.00004 -0.00177 D22 -3.13919 0.00000 -0.00004 0.00005 0.00001 -3.13918 D23 3.12979 0.00000 -0.00003 -0.00015 -0.00018 3.12961 D24 -0.00767 0.00000 -0.00004 -0.00009 -0.00013 -0.00780 D25 -0.00216 0.00000 0.00001 -0.00001 -0.00001 -0.00216 D26 -3.14004 0.00000 0.00001 0.00004 0.00005 -3.13999 D27 3.13528 0.00000 0.00002 -0.00007 -0.00006 3.13522 D28 -0.00260 0.00000 0.00002 -0.00002 0.00000 -0.00260 D29 3.05376 0.00200 0.00022 -0.00003 0.00019 3.05395 D30 0.08324 -0.00200 -0.00021 0.00016 -0.00005 0.08319 D31 -0.09342 0.00200 0.00032 0.00005 0.00037 -0.09305 D32 -3.06394 -0.00200 -0.00011 0.00024 0.00013 -3.06381 D33 -2.07345 -0.00802 0.00000 0.00000 0.00000 -2.07345 D34 0.89973 -0.00405 0.00042 -0.00009 0.00033 0.90007 D35 0.90157 -0.00405 0.00043 -0.00019 0.00025 0.90182 D36 -2.40843 -0.00008 0.00085 -0.00027 0.00058 -2.40785 D37 3.05248 0.00200 0.00022 0.00000 0.00022 3.05270 D38 -0.09215 0.00201 0.00033 0.00002 0.00035 -0.09180 D39 0.08385 -0.00200 -0.00020 0.00010 -0.00010 0.08375 D40 -3.06077 -0.00200 -0.00009 0.00012 0.00003 -3.06075 D41 0.11948 0.00000 0.00022 0.00013 0.00035 0.11984 D42 -3.02042 0.00000 0.00021 0.00015 0.00036 -3.02006 D43 -3.01916 0.00000 0.00012 0.00011 0.00023 -3.01893 D44 0.12412 0.00000 0.00011 0.00013 0.00024 0.12436 D45 -3.13201 0.00000 0.00000 0.00002 0.00001 -3.13200 D46 0.02141 0.00000 0.00003 0.00000 0.00003 0.02144 D47 0.00791 0.00000 0.00001 0.00000 0.00001 0.00792 D48 -3.12186 0.00000 0.00004 -0.00001 0.00002 -3.12183 D49 3.13150 0.00000 0.00000 -0.00003 -0.00003 3.13146 D50 -0.00597 0.00000 0.00003 -0.00008 -0.00005 -0.00602 D51 -0.00850 0.00000 -0.00001 -0.00002 -0.00003 -0.00853 D52 3.13721 0.00000 0.00002 -0.00006 -0.00004 3.13717 D53 -0.00252 0.00000 0.00001 0.00001 0.00002 -0.00250 D54 -3.13912 0.00000 -0.00002 0.00008 0.00006 -3.13906 D55 3.12733 0.00000 -0.00002 0.00002 0.00000 3.12732 D56 -0.00928 0.00000 -0.00005 0.00009 0.00004 -0.00924 D57 -0.00256 0.00000 -0.00002 0.00000 -0.00002 -0.00258 D58 -3.13963 0.00000 -0.00002 0.00004 0.00001 -3.13962 D59 3.13403 0.00000 0.00000 -0.00007 -0.00007 3.13396 D60 -0.00304 0.00000 0.00000 -0.00003 -0.00003 -0.00307 D61 0.00199 0.00000 0.00002 -0.00001 0.00000 0.00200 D62 -3.13797 0.00000 0.00000 0.00002 0.00002 -3.13795 D63 3.13906 0.00000 0.00002 -0.00005 -0.00003 3.13903 D64 -0.00090 0.00000 0.00000 -0.00002 -0.00002 -0.00092 D65 0.00366 0.00000 0.00000 0.00002 0.00002 0.00369 D66 3.14110 0.00000 -0.00003 0.00007 0.00004 3.14114 D67 -3.13955 0.00000 0.00002 -0.00001 0.00001 -3.13954 D68 -0.00211 0.00000 -0.00002 0.00003 0.00002 -0.00209 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-7.053817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278140 1.007221 -0.065425 2 6 0 2.043604 1.228396 1.290524 3 6 0 1.263007 0.339552 2.052009 4 6 0 0.716613 -0.781638 1.397518 5 6 0 0.949658 -1.003107 0.043859 6 6 0 1.732616 -0.111390 -0.696034 7 1 0 1.911061 -0.287071 -1.753372 8 1 0 0.515283 -1.874367 -0.439649 9 1 0 0.096197 -1.481247 1.950108 10 6 0 1.060866 0.621359 3.478351 11 6 0 0.440851 -0.155940 4.387278 12 6 0 0.377959 0.161095 5.822577 13 6 0 0.898442 -0.625154 6.784679 14 6 0 0.974236 -0.342408 8.223111 15 6 0 0.366997 0.776114 8.826418 16 6 0 0.481322 1.000523 10.194778 17 6 0 1.202182 0.113919 11.000865 18 6 0 1.805358 -1.002795 10.421415 19 6 0 1.689619 -1.226992 9.050683 20 1 0 2.162834 -2.099454 8.605674 21 1 0 2.365774 -1.701925 11.036623 22 1 0 1.287693 0.291551 12.069410 23 1 0 0.001669 1.869666 10.637595 24 1 0 -0.208891 1.470548 8.221519 25 1 0 1.314928 -1.587874 6.485581 26 1 0 0.024646 1.159394 6.083210 27 1 0 0.094198 -1.147331 4.093714 28 1 0 1.463321 1.577129 3.816329 29 1 0 2.472304 2.102292 1.776001 30 1 0 2.886192 1.709932 -0.629150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393745 0.000000 3 C 2.441271 1.406853 0.000000 4 C 2.789012 2.410931 1.408535 0.000000 5 C 2.412100 2.780377 2.435895 1.391312 0.000000 6 C 1.395190 2.416228 2.824115 2.421664 1.398436 7 H 2.158496 3.402868 3.910698 3.405791 2.160334 8 H 3.398715 3.867351 3.415976 2.147039 1.086994 9 H 3.875013 3.401413 2.164980 1.086151 2.142615 10 C 3.766828 2.474036 1.467898 2.533135 3.800919 11 C 4.955315 3.751678 2.524863 3.066954 4.454421 12 C 6.244613 4.944998 3.877156 4.537023 5.922481 13 C 7.175802 5.910396 4.843730 5.392499 6.751601 14 C 8.498323 7.188305 6.215380 6.844560 8.205930 15 C 9.097843 7.733386 6.847337 7.598511 8.979891 16 C 10.416351 9.043140 8.206863 8.979045 10.357366 17 C 11.154302 9.810238 8.951906 9.657228 11.016691 18 C 10.688194 9.402560 8.493703 9.092029 10.412775 19 C 9.404334 8.147042 7.184531 7.727613 9.039941 20 H 9.211552 8.037426 7.050458 7.468982 8.716561 21 H 11.428150 10.182191 9.279386 9.822372 11.105610 22 H 12.196205 10.845896 10.017546 10.740910 12.099764 23 H 10.976373 9.588976 8.811612 9.639480 11.017202 24 H 8.664493 7.291849 6.442708 7.245405 8.621793 25 H 7.111820 5.954071 4.834689 5.186172 6.478514 26 H 6.550352 5.201038 4.296075 5.118802 6.481189 27 H 5.168185 4.159584 2.783073 2.791165 4.141731 28 H 4.007086 2.614963 2.164381 3.460058 4.599238 29 H 2.151216 1.087734 2.155419 3.397463 3.868109 30 H 1.086883 2.151042 3.420714 3.875871 3.400542 6 7 8 9 10 6 C 0.000000 7 H 1.086586 0.000000 8 H 2.157712 2.488689 0.000000 9 H 3.399477 4.293664 2.457868 0.000000 10 C 4.291114 5.377638 4.677289 2.772555 0.000000 11 C 5.245065 6.315560 5.124233 2.795537 1.347131 12 C 6.663455 7.742497 6.586155 4.215767 2.484673 13 C 7.544592 8.604534 7.341543 4.974894 3.537228 14 C 8.954309 10.020524 8.809140 6.435718 4.842427 15 C 9.660728 10.744600 9.638829 7.242420 5.395111 16 C 11.018706 12.102080 11.016224 8.618706 6.752039 17 C 11.711088 12.780213 11.632303 9.256563 7.540934 18 C 11.153366 12.196264 10.972085 8.655241 7.169260 19 C 9.810449 10.847123 9.584600 7.281607 5.904457 20 H 9.521516 10.519408 9.196899 6.996408 5.908181 21 H 11.856894 12.876045 11.625784 9.368267 8.014232 22 H 12.779550 13.848924 12.718663 10.342280 8.600380 23 H 11.634943 12.721373 11.704141 9.311819 7.344042 24 H 9.262545 10.348037 9.312826 6.938067 4.983077 25 H 7.343709 8.362285 6.977128 4.697573 3.740146 26 H 7.105646 8.189191 7.210557 4.905165 2.854563 27 H 5.167134 6.182997 4.610561 2.169459 2.107458 28 H 4.825457 5.890440 5.561021 3.834772 1.090732 29 H 3.399777 4.298898 4.955084 4.303249 2.661450 30 H 2.156949 2.490538 4.301665 4.961882 4.624756 11 12 13 14 15 11 C 0.000000 12 C 1.471241 0.000000 13 C 2.485373 1.347119 0.000000 14 C 3.877226 2.524208 1.467916 0.000000 15 C 4.536534 3.066175 2.532722 1.408478 0.000000 16 C 5.921664 4.453253 3.800736 2.435960 1.391345 17 C 6.662730 5.243685 4.291237 2.824201 2.421623 18 C 6.244185 4.953930 3.767089 2.441192 2.788802 19 C 4.945090 3.750721 2.474458 1.406818 2.410820 20 H 4.953517 4.005183 2.662381 2.155535 3.397447 21 H 7.092896 5.882901 4.625098 3.420601 3.875667 22 H 7.741611 6.314077 5.377755 3.910777 3.405802 23 H 6.585014 5.123007 4.676889 3.415976 2.147017 24 H 4.215333 2.795350 2.771761 2.164855 1.086180 25 H 2.686507 2.091980 1.090757 2.164779 3.459267 26 H 2.186210 1.090578 2.107175 2.781421 2.790931 27 H 1.090506 2.186656 2.856706 4.298172 5.115911 28 H 2.091640 2.684808 3.739016 4.831517 5.190813 29 H 4.005644 4.952707 5.916321 7.055919 7.476593 30 H 5.884363 7.093300 8.023006 9.286021 9.829858 16 17 18 19 20 16 C 0.000000 17 C 1.398386 0.000000 18 C 2.411995 1.395217 0.000000 19 C 2.780424 2.416370 1.393760 0.000000 20 H 3.868151 3.399825 2.151131 1.087730 0.000000 21 H 3.400454 2.156968 1.086890 2.150978 2.471584 22 H 2.160352 1.086580 2.158517 3.402974 4.298865 23 H 1.086998 2.157742 3.398685 3.867396 4.955124 24 H 2.142678 3.399460 3.874811 3.401260 4.303204 25 H 4.599222 4.826655 4.009193 2.617323 2.339969 26 H 4.139901 5.163616 5.163915 4.156063 4.642710 27 H 6.479670 7.108242 6.556581 5.207999 5.054065 28 H 6.479306 7.336671 7.099307 5.942455 6.078191 29 H 8.720878 9.521815 9.210297 8.038515 8.024642 30 H 11.110539 11.859190 11.429876 10.186092 10.015819 21 22 23 24 25 21 H 0.000000 22 H 2.490553 0.000000 23 H 4.301684 2.488856 0.000000 24 H 4.961682 4.293724 2.457855 0.000000 25 H 4.672180 5.891700 5.560436 3.832681 0.000000 26 H 6.180964 6.179242 4.609493 2.173412 3.061733 27 H 7.326091 8.191858 7.206469 4.897338 2.721266 28 H 7.981182 8.354455 6.982240 4.713104 4.142967 29 H 10.012120 10.518383 9.202500 7.009466 6.094013 30 H 12.165601 12.877128 11.631230 9.379295 7.997736 26 27 28 29 30 26 H 0.000000 27 H 3.046951 0.000000 28 H 2.717175 3.061719 0.000000 29 H 5.043029 4.646206 2.335976 0.000000 30 H 7.317603 6.185841 4.669527 2.471841 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2979416 0.1461237 0.1432978 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1764771668 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000021 0.000024 0.000018 Rot= 1.000000 0.000001 -0.000003 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104755445 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000418 -0.000000152 -0.000001914 2 6 -0.000000988 -0.000000240 0.000004435 3 6 0.000001978 -0.000001333 -0.000007338 4 6 -0.000000167 0.000000754 0.000003443 5 6 -0.000001283 -0.000003149 0.000000870 6 6 0.000000326 -0.000001373 0.000000611 7 1 0.000000922 -0.000000889 -0.000000346 8 1 0.000002551 -0.000001063 -0.000001205 9 1 0.000001487 -0.000001388 -0.000000053 10 6 -0.006496293 0.003850517 -0.001132756 11 6 0.006415540 -0.007700748 0.001985236 12 6 0.006719568 0.007590552 -0.001386869 13 6 -0.006638996 -0.003742909 0.000539559 14 6 -0.000002948 0.000005183 -0.000003973 15 6 -0.000000791 0.000000488 0.000002144 16 6 -0.000001323 0.000000262 -0.000002292 17 6 -0.000000816 0.000002638 -0.000000569 18 6 0.000001942 -0.000002016 -0.000001181 19 6 0.000002437 -0.000000012 0.000004216 20 1 0.000001272 0.000001389 0.000000010 21 1 0.000001182 0.000002766 0.000000327 22 1 -0.000001455 0.000003241 0.000000097 23 1 -0.000001079 -0.000000164 0.000001611 24 1 -0.000000770 -0.000000882 -0.000002464 25 1 0.000000431 0.000000206 -0.000000097 26 1 0.000000140 0.000000887 -0.000000603 27 1 0.000001506 -0.000002480 0.000000967 28 1 -0.000002035 0.000000725 -0.000000619 29 1 -0.000001255 -0.000000148 -0.000000361 30 1 -0.000001501 -0.000000662 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700748 RMS 0.001902580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008006617 RMS 0.000939015 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.52D-08 DEPred=-7.05D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.20D-03 DXMaxT set to 5.91D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00146 0.00168 0.01034 0.01735 0.01817 Eigenvalues --- 0.01961 0.02043 0.02066 0.02090 0.02104 Eigenvalues --- 0.02144 0.02160 0.02166 0.02230 0.02328 Eigenvalues --- 0.02358 0.02407 0.02474 0.02557 0.02590 Eigenvalues --- 0.02622 0.02728 0.02761 0.02792 0.02842 Eigenvalues --- 0.02998 0.11950 0.12008 0.12367 0.12598 Eigenvalues --- 0.13088 0.13310 0.14243 0.14453 0.14868 Eigenvalues --- 0.15380 0.15610 0.15850 0.15947 0.15995 Eigenvalues --- 0.16595 0.18121 0.19627 0.20420 0.20770 Eigenvalues --- 0.21943 0.22206 0.22327 0.22921 0.23075 Eigenvalues --- 0.23797 0.25453 0.32796 0.33465 0.33934 Eigenvalues --- 0.34801 0.34887 0.34988 0.35078 0.35108 Eigenvalues --- 0.35147 0.35183 0.35199 0.35216 0.35225 Eigenvalues --- 0.35322 0.35358 0.35434 0.35900 0.37810 Eigenvalues --- 0.38252 0.41752 0.42181 0.42550 0.42793 Eigenvalues --- 0.44522 0.45628 0.46424 0.48070 0.48737 Eigenvalues --- 0.49022 0.57348 0.579261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.09779994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39323 -0.41981 0.02659 Iteration 1 RMS(Cart)= 0.00076088 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 0.00000 0.00000 0.00001 0.00001 2.63380 R2 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65857 0.00000 -0.00001 0.00000 -0.00001 2.65856 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66175 0.00000 -0.00001 0.00000 -0.00001 2.66174 R7 2.77393 0.00000 0.00001 0.00000 0.00001 2.77394 R8 2.62920 0.00000 0.00000 0.00000 0.00001 2.62921 R9 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R10 2.64266 0.00000 0.00001 -0.00001 0.00000 2.64266 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.54571 0.00000 0.00000 0.00000 0.00000 2.54571 R14 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R15 2.78024 0.00000 0.00000 -0.00001 -0.00001 2.78023 R16 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R17 2.54569 0.00000 0.00000 0.00001 0.00001 2.54569 R18 2.06089 0.00000 0.00000 0.00000 0.00000 2.06090 R19 2.77396 0.00000 -0.00001 0.00000 -0.00001 2.77395 R20 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R21 2.66164 0.00000 -0.00001 0.00000 0.00000 2.66163 R22 2.65850 0.00000 0.00001 0.00001 0.00001 2.65852 R23 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R24 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R25 2.64257 0.00000 -0.00001 0.00000 0.00000 2.64256 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63658 0.00000 0.00001 0.00000 0.00001 2.63659 R28 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R29 2.63382 0.00000 -0.00001 0.00000 -0.00001 2.63382 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09574 0.00000 -0.00001 0.00001 0.00000 2.09574 A2 2.08994 0.00000 0.00001 0.00000 0.00001 2.08995 A3 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A4 2.11730 0.00000 -0.00001 -0.00001 -0.00001 2.11728 A5 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 A6 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 A7 2.05628 0.00000 0.00003 0.00000 0.00002 2.05631 A8 2.07266 0.00000 0.00001 0.00000 0.00001 2.07267 A9 2.15424 0.00000 -0.00003 0.00000 -0.00003 2.15421 A10 2.11042 0.00000 -0.00001 0.00000 -0.00001 2.11041 A11 2.09197 0.00000 0.00002 -0.00002 0.00000 2.09197 A12 2.08075 0.00000 -0.00001 0.00002 0.00001 2.08076 A13 2.10255 0.00000 -0.00001 0.00000 -0.00001 2.10254 A14 2.08682 0.00000 0.00002 0.00001 0.00003 2.08685 A15 2.09381 0.00000 -0.00002 -0.00001 -0.00002 2.09378 A16 2.08406 0.00000 0.00001 0.00000 0.00001 2.08407 A17 2.10045 0.00000 -0.00002 0.00001 -0.00001 2.10044 A18 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A19 2.22461 0.00000 -0.00002 -0.00001 -0.00003 2.22458 A20 2.00260 0.00000 0.00001 0.00001 0.00002 2.00261 A21 2.05597 0.00000 0.00001 0.00000 0.00001 2.05598 A22 2.15744 0.00017 0.00000 0.00001 0.00001 2.15745 A23 2.08201 0.00056 0.00002 -0.00002 -0.00001 2.08200 A24 2.03190 -0.00017 -0.00003 0.00001 -0.00001 2.03189 A25 2.15851 0.00017 0.00002 0.00000 0.00001 2.15852 A26 2.03114 -0.00017 -0.00004 0.00002 -0.00001 2.03112 A27 2.08146 0.00057 0.00002 -0.00002 0.00000 2.08146 A28 2.22355 0.00000 -0.00001 -0.00001 -0.00002 2.22353 A29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 A30 2.00314 0.00000 0.00001 0.00001 0.00002 2.00315 A31 2.15369 0.00000 0.00001 -0.00001 -0.00001 2.15368 A32 2.07326 0.00000 -0.00001 0.00001 0.00000 2.07326 A33 2.05624 0.00000 0.00000 0.00000 0.00001 2.05625 A34 2.11055 0.00000 0.00000 0.00000 -0.00001 2.11054 A35 2.09181 0.00000 -0.00003 0.00001 -0.00003 2.09178 A36 2.08077 0.00000 0.00004 0.00000 0.00003 2.08080 A37 2.10251 0.00000 0.00000 0.00000 0.00000 2.10252 A38 2.08674 0.00000 0.00003 0.00000 0.00003 2.08676 A39 2.09392 0.00000 -0.00003 0.00000 -0.00003 2.09390 A40 2.08394 0.00000 0.00001 0.00000 0.00001 2.08395 A41 2.09878 0.00000 -0.00002 0.00000 -0.00002 2.09876 A42 2.10046 0.00000 0.00001 0.00000 0.00001 2.10047 A43 2.09589 0.00000 -0.00001 0.00000 -0.00001 2.09588 A44 2.09748 0.00000 0.00001 0.00000 0.00000 2.09749 A45 2.08981 0.00000 0.00000 0.00000 0.00001 2.08982 A46 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A47 2.07705 0.00000 0.00000 0.00000 -0.00001 2.07705 A48 2.08892 0.00000 0.00000 0.00001 0.00000 2.08893 D1 0.00271 0.00000 0.00002 0.00000 0.00002 0.00273 D2 3.14114 0.00000 -0.00001 0.00000 -0.00001 3.14113 D3 -3.14025 0.00000 -0.00001 0.00002 0.00001 -3.14024 D4 -0.00182 0.00000 -0.00004 0.00001 -0.00002 -0.00184 D5 0.00171 0.00000 0.00000 0.00002 0.00002 0.00172 D6 3.13953 0.00000 -0.00002 0.00001 -0.00001 3.13951 D7 -3.13852 0.00000 0.00003 0.00001 0.00003 -3.13849 D8 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D9 -0.00647 0.00000 -0.00003 -0.00003 -0.00006 -0.00653 D10 3.13325 0.00000 -0.00002 -0.00001 -0.00003 3.13322 D11 3.13826 0.00000 0.00000 -0.00003 -0.00003 3.13823 D12 -0.00520 0.00000 0.00001 -0.00001 0.00000 -0.00520 D13 0.00599 0.00000 0.00002 0.00004 0.00006 0.00605 D14 -3.12533 0.00000 0.00008 0.00005 0.00013 -3.12520 D15 -3.13364 0.00000 0.00001 0.00002 0.00003 -3.13361 D16 0.01823 0.00000 0.00007 0.00003 0.00010 0.01832 D17 -3.04332 0.00000 0.00053 0.00042 0.00095 -3.04237 D18 0.10354 0.00000 0.00049 0.00039 0.00088 0.10442 D19 0.09629 0.00000 0.00054 0.00044 0.00098 0.09727 D20 -3.04003 0.00000 0.00049 0.00042 0.00091 -3.03912 D21 -0.00177 0.00000 -0.00001 -0.00001 -0.00002 -0.00180 D22 -3.13918 0.00000 0.00002 -0.00001 0.00001 -3.13917 D23 3.12961 0.00000 -0.00006 -0.00002 -0.00009 3.12952 D24 -0.00780 0.00000 -0.00004 -0.00002 -0.00006 -0.00786 D25 -0.00216 0.00000 0.00000 -0.00002 -0.00002 -0.00218 D26 -3.13999 0.00000 0.00002 -0.00001 0.00001 -3.13998 D27 3.13522 0.00000 -0.00003 -0.00002 -0.00005 3.13518 D28 -0.00260 0.00000 0.00000 -0.00001 -0.00002 -0.00262 D29 3.05395 0.00200 0.00001 0.00001 0.00002 3.05397 D30 0.08319 -0.00200 0.00004 0.00002 0.00006 0.08325 D31 -0.09305 0.00200 0.00005 0.00004 0.00009 -0.09296 D32 -3.06381 -0.00200 0.00008 0.00005 0.00013 -3.06368 D33 -2.07345 -0.00801 0.00000 0.00000 0.00000 -2.07345 D34 0.90007 -0.00405 0.00001 -0.00004 -0.00003 0.90004 D35 0.90182 -0.00405 -0.00003 -0.00002 -0.00004 0.90178 D36 -2.40785 -0.00009 -0.00001 -0.00005 -0.00007 -2.40792 D37 3.05270 0.00200 0.00002 -0.00001 0.00001 3.05271 D38 -0.09180 0.00200 0.00004 -0.00001 0.00003 -0.09177 D39 0.08375 -0.00200 0.00002 0.00002 0.00004 0.08379 D40 -3.06075 -0.00200 0.00004 0.00002 0.00006 -3.06069 D41 0.11984 0.00000 0.00007 0.00030 0.00037 0.12021 D42 -3.02006 0.00000 0.00008 0.00028 0.00036 -3.01970 D43 -3.01893 0.00000 0.00006 0.00029 0.00035 -3.01858 D44 0.12436 0.00000 0.00006 0.00027 0.00034 0.12469 D45 -3.13200 0.00000 0.00001 0.00000 0.00000 -3.13199 D46 0.02144 0.00000 0.00000 0.00002 0.00003 0.02147 D47 0.00792 0.00000 0.00000 0.00002 0.00002 0.00793 D48 -3.12183 0.00000 0.00000 0.00004 0.00004 -3.12179 D49 3.13146 0.00000 -0.00001 0.00000 -0.00002 3.13145 D50 -0.00602 0.00000 -0.00003 0.00003 0.00000 -0.00602 D51 -0.00853 0.00000 -0.00001 -0.00002 -0.00003 -0.00856 D52 3.13717 0.00000 -0.00002 0.00001 -0.00001 3.13716 D53 -0.00250 0.00000 0.00000 0.00000 0.00001 -0.00249 D54 -3.13906 0.00000 0.00003 -0.00001 0.00002 -3.13904 D55 3.12732 0.00000 0.00001 -0.00003 -0.00002 3.12730 D56 -0.00924 0.00000 0.00003 -0.00004 -0.00001 -0.00925 D57 -0.00258 0.00000 0.00000 -0.00001 -0.00002 -0.00260 D58 -3.13962 0.00000 0.00001 -0.00002 0.00000 -3.13962 D59 3.13396 0.00000 -0.00003 0.00000 -0.00003 3.13393 D60 -0.00307 0.00000 -0.00001 -0.00001 -0.00002 -0.00309 D61 0.00200 0.00000 0.00000 0.00001 0.00001 0.00200 D62 -3.13795 0.00000 0.00001 -0.00001 0.00000 -3.13795 D63 3.13903 0.00000 -0.00002 0.00001 -0.00001 3.13902 D64 -0.00092 0.00000 -0.00001 -0.00001 -0.00002 -0.00094 D65 0.00369 0.00000 0.00001 0.00001 0.00002 0.00370 D66 3.14114 0.00000 0.00002 -0.00002 0.00000 3.14114 D67 -3.13954 0.00000 0.00000 0.00003 0.00003 -3.13952 D68 -0.00209 0.00000 0.00001 0.00000 0.00001 -0.00208 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002820 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-1.125583D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4069 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4679 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3471 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4712 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0905 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3471 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0906 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4679 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0908 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4085 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4068 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3938 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0772 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7449 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3121 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6953 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9923 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8163 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7547 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4289 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9184 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8609 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2182 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4673 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5661 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9662 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4077 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3472 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2448 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4609 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7403 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7982 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6121 -DE/DX = 0.0002 ! ! A23 A(10,11,27) 119.2901 -DE/DX = 0.0006 ! ! A24 A(12,11,27) 116.4193 -DE/DX = -0.0002 ! ! A25 A(11,12,13) 123.6734 -DE/DX = 0.0002 ! ! A26 A(11,12,26) 116.3755 -DE/DX = -0.0002 ! ! A27 A(13,12,26) 119.2588 -DE/DX = 0.0006 ! ! A28 A(12,13,14) 127.4 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8287 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7712 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3972 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7889 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8138 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9256 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8518 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2192 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4652 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5611 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.973 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4008 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2513 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3474 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0859 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1769 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7371 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3069 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0062 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6865 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1552 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9741 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.923 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1041 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0977 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8816 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8238 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.04 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3708 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5222 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8091 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2979 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3432 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.0682 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5444 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.0442 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.3694 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.9324 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.5172 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.181 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1017 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8618 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.3134 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4467 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.124 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9081 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6351 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.149 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 174.9783 -DE/DX = 0.002 ! ! D30 D(3,10,11,27) 4.7663 -DE/DX = -0.002 ! ! D31 D(28,10,11,12) -5.3315 -DE/DX = 0.002 ! ! D32 D(28,10,11,27) -175.5436 -DE/DX = -0.002 ! ! D33 D(10,11,12,13) -118.8001 -DE/DX = -0.008 ! ! D34 D(10,11,12,26) 51.5701 -DE/DX = -0.004 ! ! D35 D(27,11,12,13) 51.6702 -DE/DX = -0.004 ! ! D36 D(27,11,12,26) -137.9597 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 174.9067 -DE/DX = 0.002 ! ! D38 D(11,12,13,25) -5.2596 -DE/DX = 0.002 ! ! D39 D(26,12,13,14) 4.7983 -DE/DX = -0.002 ! ! D40 D(26,12,13,25) -175.3679 -DE/DX = -0.002 ! ! D41 D(12,13,14,15) 6.8662 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.0368 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.9719 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.1252 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4502 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.2283 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.4536 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.8678 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4196 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3448 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4888 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7468 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1432 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.855 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.1825 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5293 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1478 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8868 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5628 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1761 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1144 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7914 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8531 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0527 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2112 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9741 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8826 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01847415 RMS(Int)= 0.00368370 Iteration 2 RMS(Cart)= 0.00015242 RMS(Int)= 0.00368315 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00368315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00368315 Iteration 1 RMS(Cart)= 0.00935331 RMS(Int)= 0.00185896 Iteration 2 RMS(Cart)= 0.00472992 RMS(Int)= 0.00207779 Iteration 3 RMS(Cart)= 0.00238820 RMS(Int)= 0.00232563 Iteration 4 RMS(Cart)= 0.00120487 RMS(Int)= 0.00247511 Iteration 5 RMS(Cart)= 0.00060762 RMS(Int)= 0.00255549 Iteration 6 RMS(Cart)= 0.00030636 RMS(Int)= 0.00259715 Iteration 7 RMS(Cart)= 0.00015445 RMS(Int)= 0.00261842 Iteration 8 RMS(Cart)= 0.00007786 RMS(Int)= 0.00262921 Iteration 9 RMS(Cart)= 0.00003925 RMS(Int)= 0.00263467 Iteration 10 RMS(Cart)= 0.00001979 RMS(Int)= 0.00263743 Iteration 11 RMS(Cart)= 0.00000997 RMS(Int)= 0.00263882 Iteration 12 RMS(Cart)= 0.00000503 RMS(Int)= 0.00263952 Iteration 13 RMS(Cart)= 0.00000253 RMS(Int)= 0.00263987 Iteration 14 RMS(Cart)= 0.00000128 RMS(Int)= 0.00264005 Iteration 15 RMS(Cart)= 0.00000064 RMS(Int)= 0.00264014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318256 0.988633 -0.034701 2 6 0 2.065713 1.210721 1.317873 3 6 0 1.254709 0.335737 2.063533 4 6 0 0.696622 -0.772279 1.396574 5 6 0 0.947629 -0.994636 0.046262 6 6 0 1.760734 -0.116919 -0.677758 7 1 0 1.953153 -0.293209 -1.732550 8 1 0 0.503766 -1.855519 -0.447139 9 1 0 0.052956 -1.460646 1.936607 10 6 0 1.034620 0.617539 3.487232 11 6 0 0.384812 -0.150105 4.383518 12 6 0 0.321639 0.155880 5.821198 13 6 0 0.873563 -0.620933 6.773447 14 6 0 0.967266 -0.338450 8.210881 15 6 0 0.347284 0.766682 8.825815 16 6 0 0.479548 0.991716 10.192465 17 6 0 1.231616 0.119066 10.985220 18 6 0 1.847887 -0.984386 10.394214 19 6 0 1.714154 -1.209240 9.025221 20 1 0 2.197716 -2.071304 8.571136 21 1 0 2.432578 -1.672646 10.999051 22 1 0 1.331078 0.297129 12.052494 23 1 0 -0.010436 1.850310 10.644484 24 1 0 -0.252618 1.449894 8.231513 25 1 0 1.304368 -1.574722 6.466086 26 1 0 -0.032392 1.151475 6.091057 27 1 0 0.038908 -1.138994 4.080753 28 1 0 1.449925 1.564394 3.834671 29 1 0 2.503904 2.074372 1.813134 30 1 0 2.949719 1.680444 -0.586091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393757 0.000000 3 C 2.441309 1.406887 0.000000 4 C 2.789096 2.410994 1.408543 0.000000 5 C 2.412163 2.780415 2.435892 1.391327 0.000000 6 C 1.395205 2.416233 2.824116 2.421711 1.398475 7 H 2.158497 3.402875 3.910708 3.405847 2.160382 8 H 3.398777 3.867399 3.415990 2.147063 1.087004 9 H 3.875126 3.401502 2.165020 1.086181 2.142663 10 C 3.766888 2.474093 1.467914 2.533118 3.800914 11 C 4.955360 3.751727 2.524895 3.066946 4.454412 12 C 6.242717 4.943118 3.875954 4.536451 5.921607 13 C 7.143439 5.877028 4.821181 5.381912 6.737964 14 C 8.460257 7.149830 6.190884 6.833464 8.190968 15 C 9.079799 7.714879 6.836491 7.595003 8.974587 16 C 10.391140 9.017886 8.192114 8.973656 10.349403 17 C 11.107457 9.764477 8.924348 9.644835 10.999172 18 C 10.624327 9.340551 8.455462 9.073474 10.387044 19 C 9.342258 8.085976 7.145849 7.708603 9.014173 20 H 9.134450 7.962344 7.002286 7.444131 8.683053 21 H 11.350734 10.108096 9.233876 9.799580 11.073769 22 H 12.147139 10.798445 9.989328 10.728225 12.081610 23 H 10.964045 9.576280 8.804956 9.638555 11.015167 24 H 8.669052 7.295908 6.446500 7.249517 8.626393 25 H 7.061090 5.902748 4.799458 5.168483 6.455842 26 H 6.563306 5.214292 4.306160 5.125472 6.488897 27 H 5.163253 4.154828 2.778881 2.787810 4.138083 28 H 4.007186 2.615062 2.164403 3.460032 4.599237 29 H 2.151230 1.087744 2.155467 3.397530 3.868157 30 H 1.086913 2.151090 3.420790 3.875985 3.400631 6 7 8 9 10 6 C 0.000000 7 H 1.086595 0.000000 8 H 2.157750 2.488738 0.000000 9 H 3.399560 4.293758 2.457925 0.000000 10 C 4.291132 5.377665 4.677296 2.772536 0.000000 11 C 5.245072 6.315573 5.124240 2.795536 1.347166 12 C 6.661970 7.740970 6.585662 4.216088 2.483721 13 C 7.520742 8.580495 7.334699 4.977302 3.515531 14 C 8.926733 9.992288 8.802138 6.439084 4.819887 15 C 9.648653 10.732253 9.637848 7.246297 5.384714 16 C 11.001466 12.084226 11.014014 8.622950 6.738566 17 C 11.677359 12.744891 11.624439 9.260785 7.517121 18 C 11.106244 12.146901 10.959036 8.659083 7.136804 19 C 9.764381 10.799346 9.571224 7.285001 5.870964 20 H 9.463224 10.458842 9.178524 6.999277 5.867602 21 H 11.799133 12.815083 11.609006 9.372057 7.976632 22 H 12.744229 13.811695 12.710593 10.346717 8.576379 23 H 11.627562 12.713824 11.705625 9.316307 7.337447 24 H 9.267341 10.353086 9.317557 6.941935 4.985780 25 H 7.305338 8.323510 6.965090 4.700556 3.708415 26 H 7.116248 8.199898 7.216473 4.908148 2.864177 27 H 5.162630 6.178525 4.607744 2.168184 2.104546 28 H 4.825498 5.890490 5.561018 3.834714 1.090746 29 H 3.399794 4.298911 4.955142 4.303340 2.661534 30 H 2.156989 2.490546 4.301748 4.962024 4.624861 11 12 13 14 15 11 C 0.000000 12 C 1.471238 0.000000 13 C 2.484415 1.347159 0.000000 14 C 3.876007 2.524239 1.467921 0.000000 15 C 4.536068 3.066181 2.532718 1.408488 0.000000 16 C 5.920861 4.453261 3.800733 2.435957 1.391354 17 C 6.661231 5.243714 4.291251 2.824210 2.421669 18 C 6.242201 4.954000 3.767142 2.441244 2.788893 19 C 4.943109 3.750789 2.474507 1.406865 2.410885 20 H 4.951138 4.005268 2.662451 2.155592 3.397518 21 H 7.090610 5.883004 4.625188 3.420689 3.875788 22 H 7.740067 6.314109 5.377778 3.910795 3.405846 23 H 6.584647 5.123032 4.676903 3.415991 2.147037 24 H 4.215849 2.795329 2.771744 2.164882 1.086211 25 H 2.685555 2.092037 1.090770 2.164790 3.459265 26 H 2.187204 1.090583 2.104243 2.777201 2.787673 27 H 1.090512 2.187643 2.866293 4.308210 5.122725 28 H 2.091699 2.683883 3.707324 4.796351 5.173363 29 H 4.005712 4.950502 5.876001 7.008147 7.452434 30 H 5.884444 7.091154 7.985585 9.240821 9.807733 16 17 18 19 20 16 C 0.000000 17 C 1.398422 0.000000 18 C 2.412060 1.395236 0.000000 19 C 2.780453 2.416368 1.393766 0.000000 20 H 3.868191 3.399834 2.151136 1.087741 0.000000 21 H 3.400549 2.157020 1.086919 2.151019 2.471611 22 H 2.160385 1.086588 2.158534 3.402981 4.298883 23 H 1.087009 2.157777 3.398750 3.867436 4.955175 24 H 2.142738 3.399552 3.874934 3.401346 4.303291 25 H 4.599222 4.826675 4.009252 2.617380 2.340064 26 H 4.136322 5.159110 5.158926 4.151231 4.637939 27 H 6.487458 7.118773 6.569330 5.221030 5.068845 28 H 6.456868 7.298424 7.048564 5.891067 6.017607 29 H 8.688116 9.464096 9.133526 7.963669 7.934165 30 H 11.079412 11.801908 11.352641 10.112083 9.924512 21 22 23 24 25 21 H 0.000000 22 H 2.490595 0.000000 23 H 4.301773 2.488880 0.000000 24 H 4.961834 4.293816 2.457928 0.000000 25 H 4.672282 5.891732 5.560447 3.832654 0.000000 26 H 6.175771 6.174763 4.606794 2.172350 3.059367 27 H 7.340115 8.202488 7.212554 4.900626 2.735153 28 H 7.922902 8.315811 6.970506 4.716353 4.098729 29 H 9.921003 10.458423 9.185034 7.013129 6.033634 30 H 12.071710 12.816685 11.615386 9.383937 7.939552 26 27 28 29 30 26 H 0.000000 27 H 3.048385 0.000000 28 H 2.731125 3.059384 0.000000 29 H 5.058178 4.641554 2.336143 0.000000 30 H 7.331924 6.180735 4.669689 2.471884 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2595445 0.1467530 0.1443384 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7215313146 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.003061 -0.003184 -0.000134 Rot= 1.000000 0.000170 -0.000001 0.000020 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103694052 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014133 -0.000030763 -0.000016255 2 6 -0.000018041 -0.000027156 0.000062578 3 6 -0.000110040 0.000008599 -0.000186801 4 6 0.000009820 0.000012248 0.000010754 5 6 0.000021347 0.000010641 -0.000019203 6 6 -0.000000437 0.000003555 0.000021906 7 1 -0.000005384 -0.000000959 0.000004070 8 1 0.000004336 0.000006320 -0.000000439 9 1 -0.000006388 0.000029504 -0.000014748 10 6 -0.006742253 0.004262353 -0.000965664 11 6 0.007830573 -0.009096883 0.001179045 12 6 0.008053210 0.008977432 -0.000449001 13 6 -0.006859047 -0.004160019 0.000345376 14 6 -0.000106078 -0.000026608 0.000185478 15 6 0.000011930 0.000001105 -0.000021782 16 6 0.000027602 -0.000007706 0.000022907 17 6 -0.000014171 0.000012139 -0.000025972 18 6 0.000006489 0.000021670 0.000022271 19 6 -0.000022510 0.000022929 -0.000066685 20 1 -0.000007860 0.000006907 -0.000001599 21 1 -0.000012549 0.000015070 -0.000009940 22 1 -0.000005405 0.000001585 -0.000003663 23 1 0.000001017 -0.000008105 0.000001234 24 1 -0.000006878 -0.000031991 0.000009193 25 1 -0.000067419 -0.000048056 0.000042879 26 1 -0.000953281 -0.000213221 -0.000102727 27 1 -0.000951301 0.000222555 0.000017928 28 1 -0.000065585 0.000053902 -0.000050750 29 1 -0.000010835 -0.000003767 -0.000000303 30 1 -0.000014994 -0.000013282 0.000009911 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096883 RMS 0.002165882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008723274 RMS 0.001031250 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.00168 0.01035 0.01735 0.01818 Eigenvalues --- 0.01961 0.02043 0.02066 0.02090 0.02109 Eigenvalues --- 0.02144 0.02160 0.02166 0.02230 0.02328 Eigenvalues --- 0.02358 0.02407 0.02474 0.02557 0.02590 Eigenvalues --- 0.02622 0.02730 0.02762 0.02792 0.02842 Eigenvalues --- 0.03001 0.11943 0.12005 0.12359 0.12587 Eigenvalues --- 0.13085 0.13307 0.14243 0.14435 0.14863 Eigenvalues --- 0.15379 0.15609 0.15850 0.15947 0.15995 Eigenvalues --- 0.16591 0.18107 0.19626 0.20419 0.20770 Eigenvalues --- 0.21943 0.22206 0.22326 0.22921 0.23075 Eigenvalues --- 0.23797 0.25453 0.32796 0.33465 0.33934 Eigenvalues --- 0.34801 0.34887 0.34988 0.35078 0.35108 Eigenvalues --- 0.35147 0.35183 0.35199 0.35216 0.35225 Eigenvalues --- 0.35322 0.35358 0.35434 0.35899 0.37810 Eigenvalues --- 0.38252 0.41752 0.42181 0.42550 0.42793 Eigenvalues --- 0.44522 0.45629 0.46424 0.48070 0.48737 Eigenvalues --- 0.49022 0.57348 0.579241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72794372D-04 EMin= 1.46444014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05880233 RMS(Int)= 0.00079821 Iteration 2 RMS(Cart)= 0.00146322 RMS(Int)= 0.00005520 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00005520 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63382 0.00000 0.00000 0.00030 0.00030 2.63412 R2 2.63656 -0.00003 0.00000 -0.00006 -0.00006 2.63650 R3 2.05397 -0.00002 0.00000 -0.00009 -0.00009 2.05388 R4 2.65863 -0.00007 0.00000 -0.00063 -0.00063 2.65801 R5 2.05554 -0.00001 0.00000 -0.00005 -0.00005 2.05549 R6 2.66176 -0.00003 0.00000 -0.00056 -0.00056 2.66120 R7 2.77396 0.00011 0.00000 0.00161 0.00161 2.77557 R8 2.62923 0.00000 0.00000 0.00025 0.00025 2.62948 R9 2.05258 -0.00002 0.00000 -0.00004 -0.00004 2.05255 R10 2.64274 -0.00004 0.00000 -0.00010 -0.00010 2.64263 R11 2.05414 -0.00001 0.00000 -0.00005 -0.00005 2.05409 R12 2.05337 0.00000 0.00000 0.00005 0.00005 2.05342 R13 2.54578 -0.00012 0.00000 -0.00172 -0.00172 2.54406 R14 2.06121 0.00001 0.00000 -0.00009 -0.00009 2.06112 R15 2.78024 0.00089 0.00000 0.00567 0.00567 2.78591 R16 2.06077 0.00009 0.00000 0.00030 0.00030 2.06107 R17 2.54576 -0.00011 0.00000 -0.00151 -0.00151 2.54426 R18 2.06090 0.00009 0.00000 0.00024 0.00024 2.06115 R19 2.77397 0.00010 0.00000 0.00131 0.00131 2.77528 R20 2.06126 0.00000 0.00000 -0.00011 -0.00011 2.06115 R21 2.66166 -0.00003 0.00000 -0.00049 -0.00049 2.66117 R22 2.65859 -0.00008 0.00000 -0.00025 -0.00025 2.65834 R23 2.62928 0.00000 0.00000 0.00011 0.00011 2.62939 R24 2.05264 -0.00002 0.00000 -0.00001 -0.00001 2.05263 R25 2.64263 -0.00005 0.00000 -0.00022 -0.00022 2.64241 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63661 -0.00002 0.00000 0.00007 0.00007 2.63669 R28 2.05335 0.00000 0.00000 0.00003 0.00003 2.05339 R29 2.63384 0.00001 0.00000 0.00013 0.00013 2.63397 R30 2.05398 -0.00002 0.00000 -0.00008 -0.00008 2.05390 R31 2.05553 -0.00001 0.00000 -0.00001 -0.00001 2.05553 A1 2.09572 0.00001 0.00000 -0.00001 -0.00001 2.09570 A2 2.08996 0.00000 0.00000 0.00025 0.00025 2.09021 A3 2.09750 0.00000 0.00000 -0.00024 -0.00024 2.09727 A4 2.11729 0.00000 0.00000 -0.00050 -0.00050 2.11679 A5 2.08907 0.00001 0.00000 0.00022 0.00022 2.08929 A6 2.07682 0.00000 0.00000 0.00028 0.00028 2.07710 A7 2.05632 0.00001 0.00000 0.00075 0.00075 2.05707 A8 2.07268 -0.00006 0.00000 0.00026 0.00026 2.07294 A9 2.15419 0.00005 0.00000 -0.00100 -0.00100 2.15318 A10 2.11039 0.00000 0.00000 -0.00018 -0.00018 2.11021 A11 2.09198 0.00000 0.00000 -0.00056 -0.00056 2.09142 A12 2.08077 0.00000 0.00000 0.00072 0.00072 2.08149 A13 2.10255 0.00000 0.00000 -0.00032 -0.00032 2.10223 A14 2.08683 0.00001 0.00000 0.00058 0.00058 2.08741 A15 2.09380 0.00000 0.00000 -0.00027 -0.00027 2.09353 A16 2.08408 -0.00001 0.00000 0.00026 0.00026 2.08434 A17 2.10042 0.00001 0.00000 -0.00026 -0.00026 2.10016 A18 2.09868 0.00000 0.00000 0.00000 0.00000 2.09867 A19 2.22459 -0.00004 0.00000 -0.00142 -0.00142 2.22317 A20 2.00259 -0.00001 0.00000 0.00049 0.00049 2.00308 A21 2.05599 0.00006 0.00000 0.00094 0.00094 2.05694 A22 2.15596 0.00042 0.00000 0.00215 0.00187 2.15784 A23 2.07717 0.00087 0.00000 0.00377 0.00350 2.08066 A24 2.03340 -0.00049 0.00000 0.00146 0.00118 2.03458 A25 2.15702 0.00046 0.00000 0.00265 0.00238 2.15939 A26 2.03264 -0.00050 0.00000 0.00106 0.00079 2.03343 A27 2.07658 0.00085 0.00000 0.00367 0.00340 2.07998 A28 2.22353 -0.00011 0.00000 -0.00154 -0.00154 2.22199 A29 2.05652 0.00009 0.00000 0.00091 0.00091 2.05742 A30 2.00313 0.00002 0.00000 0.00064 0.00064 2.00377 A31 2.15366 -0.00001 0.00000 -0.00065 -0.00065 2.15301 A32 2.07326 0.00000 0.00000 0.00030 0.00030 2.07356 A33 2.05626 0.00002 0.00000 0.00035 0.00035 2.05661 A34 2.11052 0.00000 0.00000 -0.00011 -0.00011 2.11041 A35 2.09179 -0.00001 0.00000 -0.00054 -0.00054 2.09126 A36 2.08081 0.00001 0.00000 0.00063 0.00063 2.08144 A37 2.10252 -0.00001 0.00000 -0.00010 -0.00010 2.10242 A38 2.08674 0.00001 0.00000 0.00043 0.00043 2.08717 A39 2.09391 0.00000 0.00000 -0.00034 -0.00034 2.09358 A40 2.08396 0.00000 0.00000 0.00018 0.00018 2.08414 A41 2.09877 0.00000 0.00000 -0.00045 -0.00045 2.09832 A42 2.10045 0.00000 0.00000 0.00027 0.00027 2.10071 A43 2.09586 0.00001 0.00000 -0.00018 -0.00018 2.09568 A44 2.09750 0.00000 0.00000 0.00006 0.00006 2.09756 A45 2.08983 0.00000 0.00000 0.00012 0.00012 2.08994 A46 2.11721 -0.00001 0.00000 -0.00015 -0.00015 2.11706 A47 2.07706 0.00000 0.00000 0.00014 0.00014 2.07720 A48 2.08891 0.00001 0.00000 0.00001 0.00001 2.08891 D1 0.00273 0.00001 0.00000 0.00091 0.00091 0.00364 D2 3.14113 0.00000 0.00000 -0.00030 -0.00030 3.14083 D3 -3.14024 0.00000 0.00000 0.00060 0.00060 -3.13964 D4 -0.00184 0.00000 0.00000 -0.00061 -0.00061 -0.00245 D5 0.00172 0.00000 0.00000 0.00070 0.00070 0.00243 D6 3.13951 -0.00001 0.00000 -0.00050 -0.00050 3.13902 D7 -3.13849 0.00000 0.00000 0.00101 0.00101 -3.13747 D8 -0.00070 0.00000 0.00000 -0.00019 -0.00019 -0.00088 D9 -0.00653 -0.00001 0.00000 -0.00238 -0.00238 -0.00891 D10 3.13322 -0.00002 0.00000 -0.00123 -0.00123 3.13199 D11 3.13823 0.00000 0.00000 -0.00118 -0.00118 3.13705 D12 -0.00520 -0.00001 0.00000 -0.00003 -0.00003 -0.00523 D13 0.00605 0.00000 0.00000 0.00229 0.00230 0.00835 D14 -3.12520 0.00001 0.00000 0.00466 0.00466 -3.12054 D15 -3.13361 0.00001 0.00000 0.00109 0.00109 -3.13252 D16 0.01832 0.00002 0.00000 0.00346 0.00346 0.02178 D17 -3.04237 0.00000 0.00000 0.03543 0.03543 -3.00694 D18 0.10442 0.00008 0.00000 0.03222 0.03222 0.13664 D19 0.09727 -0.00001 0.00000 0.03664 0.03664 0.13391 D20 -3.03912 0.00007 0.00000 0.03343 0.03343 -3.00569 D21 -0.00180 0.00000 0.00000 -0.00075 -0.00075 -0.00255 D22 -3.13917 0.00000 0.00000 0.00044 0.00044 -3.13873 D23 3.12952 -0.00001 0.00000 -0.00311 -0.00311 3.12641 D24 -0.00786 -0.00001 0.00000 -0.00192 -0.00192 -0.00977 D25 -0.00218 0.00000 0.00000 -0.00078 -0.00078 -0.00297 D26 -3.13998 0.00000 0.00000 0.00042 0.00042 -3.13956 D27 3.13518 0.00000 0.00000 -0.00198 -0.00198 3.13320 D28 -0.00262 0.00000 0.00000 -0.00078 -0.00078 -0.00340 D29 3.03833 0.00245 0.00000 0.02743 0.02745 3.06578 D30 0.09888 -0.00230 0.00000 -0.01700 -0.01702 0.08186 D31 -0.10860 0.00237 0.00000 0.03072 0.03075 -0.07785 D32 -3.04805 -0.00239 0.00000 -0.01370 -0.01373 -3.06178 D33 -2.01062 -0.00872 0.00000 0.00000 0.00000 -2.01062 D34 0.93175 -0.00394 0.00000 0.04327 0.04326 0.97502 D35 0.93349 -0.00394 0.00000 0.04365 0.04364 0.97714 D36 -2.40732 0.00085 0.00000 0.08692 0.08690 -2.32041 D37 3.03707 0.00244 0.00000 0.02647 0.02650 3.06357 D38 -0.10740 0.00236 0.00000 0.02784 0.02787 -0.07953 D39 0.09942 -0.00231 0.00000 -0.01754 -0.01757 0.08185 D40 -3.04506 -0.00240 0.00000 -0.01617 -0.01620 -3.06125 D41 0.12021 -0.00003 0.00000 0.01826 0.01826 0.13846 D42 -3.01970 -0.00002 0.00000 0.01735 0.01735 -3.00236 D43 -3.01858 0.00006 0.00000 0.01692 0.01692 -3.00166 D44 0.12469 0.00007 0.00000 0.01601 0.01601 0.14071 D45 -3.13199 0.00001 0.00000 0.00015 0.00015 -3.13185 D46 0.02147 0.00002 0.00000 0.00130 0.00130 0.02277 D47 0.00793 0.00000 0.00000 0.00105 0.00105 0.00898 D48 -3.12179 0.00001 0.00000 0.00220 0.00220 -3.11959 D49 3.13145 -0.00001 0.00000 -0.00037 -0.00037 3.13108 D50 -0.00602 -0.00001 0.00000 0.00035 0.00035 -0.00567 D51 -0.00856 0.00000 0.00000 -0.00122 -0.00122 -0.00978 D52 3.13716 0.00000 0.00000 -0.00050 -0.00050 3.13665 D53 -0.00249 0.00000 0.00000 -0.00025 -0.00025 -0.00275 D54 -3.13904 0.00000 0.00000 0.00050 0.00050 -3.13854 D55 3.12730 -0.00001 0.00000 -0.00141 -0.00141 3.12590 D56 -0.00925 0.00000 0.00000 -0.00065 -0.00065 -0.00990 D57 -0.00260 0.00000 0.00000 -0.00040 -0.00040 -0.00300 D58 -3.13962 0.00000 0.00000 0.00018 0.00018 -3.13945 D59 3.13393 0.00000 0.00000 -0.00116 -0.00116 3.13278 D60 -0.00309 0.00000 0.00000 -0.00058 -0.00058 -0.00367 D61 0.00200 0.00000 0.00000 0.00022 0.00022 0.00223 D62 -3.13795 0.00000 0.00000 0.00003 0.00003 -3.13793 D63 3.13902 0.00000 0.00000 -0.00035 -0.00035 3.13867 D64 -0.00094 0.00000 0.00000 -0.00055 -0.00055 -0.00148 D65 0.00370 0.00000 0.00000 0.00060 0.00060 0.00431 D66 3.14114 0.00000 0.00000 -0.00012 -0.00012 3.14102 D67 -3.13952 0.00000 0.00000 0.00080 0.00080 -3.13872 D68 -0.00208 0.00000 0.00000 0.00008 0.00008 -0.00200 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.218496 0.001800 NO RMS Displacement 0.058924 0.001200 NO Predicted change in Energy=-8.841967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339801 0.959339 -0.047651 2 6 0 2.111427 1.178208 1.309900 3 6 0 1.268732 0.333160 2.054319 4 6 0 0.651238 -0.738978 1.381728 5 6 0 0.877950 -0.958096 0.026461 6 6 0 1.724708 -0.111830 -0.696322 7 1 0 1.897919 -0.284897 -1.754997 8 1 0 0.388143 -1.790579 -0.472119 9 1 0 -0.021192 -1.399745 1.921144 10 6 0 1.076711 0.607741 3.484356 11 6 0 0.433429 -0.159134 4.384635 12 6 0 0.368164 0.152059 5.824175 13 6 0 0.924175 -0.615101 6.780735 14 6 0 0.986106 -0.336253 8.221304 15 6 0 0.309699 0.737362 8.831992 16 6 0 0.413287 0.961467 10.201325 17 6 0 1.192006 0.118844 11.000601 18 6 0 1.863808 -0.954047 10.413760 19 6 0 1.758527 -1.178037 9.042075 20 1 0 2.285363 -2.016024 8.591082 21 1 0 2.469779 -1.618875 11.023765 22 1 0 1.268612 0.296215 12.069891 23 1 0 -0.120429 1.795047 10.650615 24 1 0 -0.312325 1.395286 8.231937 25 1 0 1.385856 -1.555229 6.476322 26 1 0 -0.031883 1.130486 6.093052 27 1 0 0.055402 -1.135444 4.078890 28 1 0 1.511892 1.545476 3.832057 29 1 0 2.594625 2.014716 1.809800 30 1 0 2.997150 1.626863 -0.598633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393916 0.000000 3 C 2.440812 1.406556 0.000000 4 C 2.789023 2.410998 1.408246 0.000000 5 C 2.412272 2.780733 2.435623 1.391460 0.000000 6 C 1.395176 2.416335 2.823465 2.421559 1.398421 7 H 2.158336 3.402918 3.910083 3.405796 2.160353 8 H 3.398704 3.867686 3.415932 2.147518 1.086978 9 H 3.875012 3.401107 2.164393 1.086161 2.143207 10 C 3.767504 2.474738 1.468767 2.532928 3.801104 11 C 4.952817 3.749421 2.523977 3.066123 4.453046 12 C 6.246390 4.946780 3.880160 4.539759 5.925016 13 C 7.149106 5.878398 4.832901 5.407321 6.763136 14 C 8.478601 7.164318 6.209646 6.859601 8.219115 15 C 9.111456 7.747415 6.857111 7.602806 8.985258 16 C 10.428469 9.054728 8.215855 8.985178 10.364772 17 C 11.139467 9.791694 8.949178 9.672176 11.031327 18 C 10.645596 9.353507 8.478872 9.115600 10.433979 19 C 9.355714 8.090919 7.166056 7.752405 9.061186 20 H 9.136928 7.952923 7.020077 7.501733 8.743727 21 H 11.368392 10.114903 9.257642 9.851405 11.131543 22 H 12.182857 10.828927 10.015641 10.755910 12.114872 23 H 11.009270 9.623442 8.829677 9.639969 11.020400 24 H 8.704906 7.337322 6.464582 7.239399 8.618875 25 H 7.056577 5.889826 4.809765 5.211604 6.497326 26 H 6.585013 5.241621 4.317255 5.114501 6.480239 27 H 5.160904 4.153015 2.779902 2.790500 4.138867 28 H 4.010128 2.618321 2.165455 3.458839 4.599166 29 H 2.151483 1.087716 2.155322 3.397474 3.868447 30 H 1.086867 2.151347 3.420417 3.875867 3.400554 6 7 8 9 10 6 C 0.000000 7 H 1.086621 0.000000 8 H 2.157515 2.488428 0.000000 9 H 3.399710 4.294169 2.459271 0.000000 10 C 4.291358 5.377918 4.677581 2.771106 0.000000 11 C 5.242687 6.313131 5.123643 2.795457 1.346258 12 C 6.665338 7.744348 6.589200 4.218215 2.486853 13 C 7.536613 8.597438 7.367020 5.012486 3.519194 14 C 8.950976 10.018015 8.834491 6.468205 4.830943 15 C 9.670168 10.754152 9.641738 7.241307 5.403916 16 C 11.028622 12.112439 11.022559 8.621223 6.758914 17 C 11.711319 12.781494 11.658276 9.285176 7.533010 18 C 11.142827 12.187188 11.017247 8.710705 7.146701 19 C 9.796649 10.834846 9.631877 7.343311 5.877254 20 H 9.497167 10.497059 9.262391 7.084354 5.867165 21 H 11.840050 12.860921 11.684094 9.439844 7.983805 22 H 12.780874 13.851399 12.744880 10.370002 8.593328 23 H 11.653055 12.739666 11.697460 9.296247 7.361936 24 H 9.280879 10.365666 9.295213 6.908188 5.008909 25 H 7.324278 8.344492 7.023650 4.770073 3.704844 26 H 7.122118 8.204834 7.197952 4.879241 2.882280 27 H 5.161107 6.176774 4.609946 2.175222 2.106001 28 H 4.826819 5.891898 5.560397 3.830962 1.090699 29 H 3.399941 4.298999 4.955400 4.302725 2.662289 30 H 2.156781 2.490043 4.301376 4.961857 4.625743 11 12 13 14 15 11 C 0.000000 12 C 1.474237 0.000000 13 C 2.487978 1.346362 0.000000 14 C 3.880316 2.523198 1.468615 0.000000 15 C 4.538501 3.064793 2.532665 1.408232 0.000000 16 C 5.923684 4.451586 3.800922 2.435710 1.391412 17 C 6.665112 5.241679 4.291582 2.823827 2.421548 18 C 6.247256 4.952243 3.767845 2.441083 2.788926 19 C 4.948313 3.749286 2.475217 1.406733 2.410808 20 H 4.957005 4.003999 2.663226 2.155559 3.397414 21 H 7.096169 5.881219 4.625987 3.420554 3.875780 22 H 7.743903 6.311938 5.378132 3.910428 3.405601 23 H 6.586963 5.121782 4.677176 3.415905 2.147346 24 H 4.215934 2.793921 2.770663 2.164316 1.086205 25 H 2.689117 2.091846 1.090714 2.165794 3.458796 26 H 2.190508 1.090712 2.105714 2.777964 2.788013 27 H 1.090672 2.191233 2.885393 4.320244 5.115080 28 H 2.091440 2.686682 3.702460 4.804461 5.205541 29 H 4.003270 4.953971 5.866562 7.015824 7.494244 30 H 5.881787 7.095004 7.986157 9.256858 9.846334 16 17 18 19 20 16 C 0.000000 17 C 1.398305 0.000000 18 C 2.412122 1.395276 0.000000 19 C 2.780469 2.416334 1.393834 0.000000 20 H 3.868204 3.399834 2.151199 1.087737 0.000000 21 H 3.400549 2.157060 1.086879 2.151119 2.471777 22 H 2.160019 1.086605 2.158746 3.403103 4.299110 23 H 1.087000 2.157459 3.398648 3.867441 4.955176 24 H 2.143175 3.399678 3.874954 3.400991 4.302790 25 H 4.599489 4.827960 4.011642 2.619971 2.343855 26 H 4.135777 5.158038 5.158240 4.151095 4.637921 27 H 6.481460 7.125671 6.590433 5.247442 5.109601 28 H 6.489651 7.316120 7.049132 5.884101 5.994235 29 H 8.734144 9.488545 9.131034 7.949751 7.894827 30 H 11.124666 11.835324 11.367425 10.116566 9.911011 21 22 23 24 25 21 H 0.000000 22 H 2.490934 0.000000 23 H 4.301544 2.488027 0.000000 24 H 4.961812 4.293858 2.458991 0.000000 25 H 4.675274 5.893183 5.560392 3.830344 0.000000 26 H 6.174887 6.173322 4.606611 2.173384 3.061036 27 H 7.368461 8.208387 7.197656 4.877255 2.773807 28 H 7.915259 8.335571 7.015660 4.765424 4.077057 29 H 9.905339 10.487185 9.250934 7.076574 5.998505 30 H 12.078621 12.854960 11.674466 9.433198 7.923192 26 27 28 29 30 26 H 0.000000 27 H 3.032970 0.000000 28 H 2.769035 3.060984 0.000000 29 H 5.101633 4.638958 2.341372 0.000000 30 H 7.362070 6.177657 4.673717 2.472449 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3002633 0.1457363 0.1438436 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2244689137 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003579 -0.000717 0.000437 Rot= 1.000000 0.000032 -0.000053 0.000022 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103789732 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003446 -0.000007792 0.000070166 2 6 0.000034040 -0.000019240 -0.000147154 3 6 -0.000018274 0.000020455 0.000194007 4 6 -0.000005049 -0.000025930 -0.000062503 5 6 0.000052110 0.000056772 -0.000011997 6 6 -0.000008623 -0.000009839 -0.000021897 7 1 -0.000017088 -0.000008266 0.000015474 8 1 -0.000027372 -0.000021356 0.000035282 9 1 -0.000012282 -0.000018779 -0.000012474 10 6 -0.005822960 0.003782501 -0.001152972 11 6 0.005895961 -0.007445870 0.001740490 12 6 0.006143249 0.007388791 -0.001127181 13 6 -0.006011197 -0.003699180 0.000457845 14 6 0.000077692 -0.000130641 0.000053068 15 6 -0.000019311 0.000032529 -0.000028895 16 6 0.000006216 0.000012076 0.000021925 17 6 0.000024044 -0.000017491 0.000012344 18 6 -0.000034771 0.000066039 0.000000581 19 6 -0.000026557 0.000026513 -0.000031350 20 1 0.000007527 0.000012317 -0.000009372 21 1 -0.000013574 -0.000013338 0.000007727 22 1 0.000022955 -0.000033070 -0.000006502 23 1 -0.000010694 0.000013756 -0.000036878 24 1 -0.000002112 0.000015518 0.000042890 25 1 0.000020201 0.000028337 0.000000555 26 1 -0.000136892 -0.000058825 -0.000147470 27 1 -0.000145063 0.000049607 0.000123804 28 1 0.000012156 -0.000019082 0.000006566 29 1 0.000005531 0.000005128 -0.000001814 30 1 0.000013583 0.000018363 0.000015736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007445870 RMS 0.001784562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007309359 RMS 0.000857782 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.57D-05 DEPred=-8.84D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 9.9379D-01 4.4156D-01 Trust test= 1.08D+00 RLast= 1.47D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00169 0.00918 0.01734 0.01817 Eigenvalues --- 0.01961 0.02043 0.02066 0.02091 0.02102 Eigenvalues --- 0.02145 0.02161 0.02167 0.02230 0.02328 Eigenvalues --- 0.02359 0.02421 0.02474 0.02559 0.02591 Eigenvalues --- 0.02623 0.02727 0.02761 0.02793 0.02844 Eigenvalues --- 0.02997 0.11953 0.12009 0.12370 0.12584 Eigenvalues --- 0.13081 0.13311 0.14246 0.14440 0.14869 Eigenvalues --- 0.15374 0.15615 0.15850 0.15948 0.15995 Eigenvalues --- 0.16597 0.18140 0.19627 0.20420 0.20779 Eigenvalues --- 0.21945 0.22206 0.22329 0.22932 0.23076 Eigenvalues --- 0.23798 0.25453 0.32887 0.33454 0.33934 Eigenvalues --- 0.34802 0.34886 0.34989 0.35078 0.35108 Eigenvalues --- 0.35147 0.35183 0.35200 0.35216 0.35225 Eigenvalues --- 0.35322 0.35369 0.35437 0.35897 0.37860 Eigenvalues --- 0.38226 0.41756 0.42182 0.42551 0.42794 Eigenvalues --- 0.44523 0.45629 0.46424 0.48068 0.48736 Eigenvalues --- 0.49024 0.57349 0.579231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50431513D-06 EMin= 1.47205137D-03 Quartic linear search produced a step of 0.12717. Iteration 1 RMS(Cart)= 0.00568289 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000809 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 -0.00007 0.00004 -0.00019 -0.00015 2.63397 R2 2.63650 0.00001 -0.00001 0.00005 0.00004 2.63654 R3 2.05388 0.00001 -0.00001 0.00005 0.00004 2.05392 R4 2.65801 0.00006 -0.00008 0.00022 0.00014 2.65815 R5 2.05549 0.00001 -0.00001 0.00003 0.00003 2.05551 R6 2.66120 0.00004 -0.00007 0.00017 0.00010 2.66129 R7 2.77557 -0.00007 0.00020 -0.00035 -0.00014 2.77542 R8 2.62948 -0.00003 0.00003 -0.00010 -0.00007 2.62941 R9 2.05255 0.00001 0.00000 0.00005 0.00004 2.05259 R10 2.64263 -0.00002 -0.00001 -0.00007 -0.00008 2.64255 R11 2.05409 0.00001 -0.00001 0.00005 0.00004 2.05413 R12 2.05342 -0.00002 0.00001 -0.00006 -0.00005 2.05336 R13 2.54406 0.00009 -0.00022 0.00018 -0.00003 2.54403 R14 2.06112 -0.00001 -0.00001 -0.00004 -0.00005 2.06107 R15 2.78591 -0.00001 0.00072 -0.00012 0.00060 2.78651 R16 2.06107 -0.00003 0.00004 -0.00011 -0.00008 2.06100 R17 2.54426 -0.00001 -0.00019 -0.00005 -0.00024 2.54401 R18 2.06115 -0.00004 0.00003 -0.00015 -0.00012 2.06103 R19 2.77528 0.00002 0.00017 -0.00007 0.00009 2.77537 R20 2.06115 -0.00002 -0.00001 -0.00004 -0.00006 2.06109 R21 2.66117 0.00006 -0.00006 0.00017 0.00011 2.66128 R22 2.65834 -0.00007 -0.00003 -0.00020 -0.00024 2.65810 R23 2.62939 0.00000 0.00001 0.00000 0.00001 2.62940 R24 2.05263 -0.00001 0.00000 -0.00001 -0.00001 2.05262 R25 2.64241 0.00002 -0.00003 0.00008 0.00006 2.64247 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05414 R27 2.63669 -0.00005 0.00001 -0.00012 -0.00011 2.63657 R28 2.05339 -0.00001 0.00000 -0.00004 -0.00003 2.05335 R29 2.63397 0.00000 0.00002 0.00000 0.00002 2.63399 R30 2.05390 0.00001 -0.00001 0.00003 0.00002 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09570 0.00001 0.00000 0.00005 0.00005 2.09575 A2 2.09021 -0.00003 0.00003 -0.00027 -0.00024 2.08998 A3 2.09727 0.00002 -0.00003 0.00022 0.00019 2.09746 A4 2.11679 0.00004 -0.00006 0.00021 0.00015 2.11693 A5 2.08929 -0.00002 0.00003 -0.00016 -0.00013 2.08916 A6 2.07710 -0.00001 0.00004 -0.00005 -0.00002 2.07709 A7 2.05707 -0.00006 0.00009 -0.00035 -0.00026 2.05681 A8 2.07294 0.00004 0.00003 0.00024 0.00028 2.07321 A9 2.15318 0.00002 -0.00013 0.00011 -0.00002 2.15316 A10 2.11021 0.00001 -0.00002 0.00011 0.00009 2.11030 A11 2.09142 0.00002 -0.00007 0.00008 0.00001 2.09143 A12 2.08149 -0.00003 0.00009 -0.00019 -0.00010 2.08139 A13 2.10223 0.00003 -0.00004 0.00015 0.00011 2.10234 A14 2.08741 -0.00006 0.00007 -0.00049 -0.00041 2.08700 A15 2.09353 0.00003 -0.00003 0.00034 0.00030 2.09383 A16 2.08434 -0.00002 0.00003 -0.00017 -0.00013 2.08420 A17 2.10016 0.00003 -0.00003 0.00021 0.00018 2.10034 A18 2.09867 -0.00001 0.00000 -0.00005 -0.00005 2.09863 A19 2.22317 -0.00002 -0.00018 -0.00004 -0.00022 2.22295 A20 2.00308 0.00002 0.00006 0.00021 0.00027 2.00335 A21 2.05694 0.00000 0.00012 -0.00017 -0.00005 2.05689 A22 2.15784 0.00015 0.00024 -0.00011 0.00009 2.15793 A23 2.08066 0.00062 0.00044 0.00088 0.00129 2.08195 A24 2.03458 -0.00029 0.00015 -0.00075 -0.00064 2.03395 A25 2.15939 0.00010 0.00030 -0.00046 -0.00020 2.15919 A26 2.03343 -0.00028 0.00010 -0.00063 -0.00057 2.03286 A27 2.07998 0.00066 0.00043 0.00119 0.00159 2.08157 A28 2.22199 0.00007 -0.00020 0.00041 0.00021 2.22220 A29 2.05742 -0.00003 0.00012 -0.00033 -0.00022 2.05721 A30 2.00377 -0.00004 0.00008 -0.00008 0.00000 2.00378 A31 2.15301 0.00001 -0.00008 -0.00008 -0.00016 2.15285 A32 2.07356 -0.00001 0.00004 0.00010 0.00014 2.07370 A33 2.05661 -0.00001 0.00004 -0.00002 0.00002 2.05663 A34 2.11041 0.00000 -0.00001 0.00004 0.00002 2.11044 A35 2.09126 0.00004 -0.00007 0.00030 0.00023 2.09148 A36 2.08144 -0.00004 0.00008 -0.00033 -0.00025 2.08119 A37 2.10242 -0.00001 -0.00001 -0.00004 -0.00005 2.10237 A38 2.08717 -0.00004 0.00005 -0.00034 -0.00028 2.08689 A39 2.09358 0.00005 -0.00004 0.00037 0.00033 2.09391 A40 2.08414 -0.00002 0.00002 -0.00011 -0.00008 2.08406 A41 2.09832 0.00005 -0.00006 0.00037 0.00031 2.09862 A42 2.10071 -0.00003 0.00003 -0.00026 -0.00023 2.10049 A43 2.09568 0.00003 -0.00002 0.00019 0.00016 2.09584 A44 2.09756 -0.00002 0.00001 -0.00012 -0.00011 2.09745 A45 2.08994 -0.00001 0.00002 -0.00007 -0.00005 2.08989 A46 2.11706 0.00000 -0.00002 -0.00006 -0.00008 2.11698 A47 2.07720 -0.00001 0.00002 -0.00003 -0.00002 2.07719 A48 2.08891 0.00001 0.00000 0.00009 0.00009 2.08900 D1 0.00364 0.00000 0.00012 0.00010 0.00022 0.00386 D2 3.14083 0.00000 -0.00004 0.00020 0.00016 3.14099 D3 -3.13964 0.00000 0.00008 -0.00004 0.00003 -3.13961 D4 -0.00245 0.00000 -0.00008 0.00006 -0.00002 -0.00247 D5 0.00243 -0.00001 0.00009 -0.00022 -0.00014 0.00229 D6 3.13902 0.00000 -0.00006 -0.00014 -0.00020 3.13882 D7 -3.13747 0.00000 0.00013 -0.00008 0.00005 -3.13742 D8 -0.00088 0.00000 -0.00002 0.00001 -0.00001 -0.00090 D9 -0.00891 0.00000 -0.00030 0.00009 -0.00021 -0.00912 D10 3.13199 0.00000 -0.00016 -0.00011 -0.00026 3.13172 D11 3.13705 0.00000 -0.00015 -0.00001 -0.00016 3.13690 D12 -0.00523 0.00000 0.00000 -0.00021 -0.00021 -0.00544 D13 0.00835 0.00000 0.00029 -0.00016 0.00013 0.00848 D14 -3.12054 0.00000 0.00059 -0.00035 0.00024 -3.12030 D15 -3.13252 0.00000 0.00014 0.00005 0.00019 -3.13233 D16 0.02178 0.00000 0.00044 -0.00014 0.00030 0.02208 D17 -3.00694 0.00002 0.00451 -0.00024 0.00427 -3.00268 D18 0.13664 -0.00001 0.00410 -0.00176 0.00234 0.13897 D19 0.13391 0.00001 0.00466 -0.00045 0.00421 0.13813 D20 -3.00569 -0.00001 0.00425 -0.00197 0.00228 -3.00341 D21 -0.00255 0.00000 -0.00010 0.00004 -0.00006 -0.00260 D22 -3.13873 0.00000 0.00006 0.00003 0.00009 -3.13864 D23 3.12641 0.00000 -0.00040 0.00023 -0.00017 3.12624 D24 -0.00977 0.00000 -0.00024 0.00022 -0.00002 -0.00980 D25 -0.00297 0.00000 -0.00010 0.00016 0.00006 -0.00291 D26 -3.13956 0.00000 0.00005 0.00007 0.00012 -3.13944 D27 3.13320 0.00000 -0.00025 0.00016 -0.00009 3.13311 D28 -0.00340 0.00000 -0.00010 0.00007 -0.00003 -0.00342 D29 3.06578 0.00182 0.00349 -0.00131 0.00219 3.06797 D30 0.08186 -0.00187 -0.00216 -0.00144 -0.00361 0.07825 D31 -0.07785 0.00185 0.00391 0.00026 0.00417 -0.07368 D32 -3.06178 -0.00184 -0.00175 0.00012 -0.00163 -3.06341 D33 -2.01062 -0.00731 0.00000 0.00000 0.00000 -2.01062 D34 0.97502 -0.00362 0.00550 0.00085 0.00635 0.98137 D35 0.97714 -0.00364 0.00555 0.00027 0.00581 0.98295 D36 -2.32041 0.00005 0.01105 0.00112 0.01216 -2.30825 D37 3.06357 0.00182 0.00337 -0.00117 0.00221 3.06578 D38 -0.07953 0.00186 0.00354 0.00083 0.00438 -0.07516 D39 0.08185 -0.00187 -0.00223 -0.00188 -0.00412 0.07773 D40 -3.06125 -0.00183 -0.00206 0.00011 -0.00195 -3.06321 D41 0.13846 0.00001 0.00232 -0.00030 0.00202 0.14049 D42 -3.00236 0.00003 0.00221 0.00026 0.00246 -2.99989 D43 -3.00166 -0.00002 0.00215 -0.00224 -0.00009 -3.00175 D44 0.14071 -0.00001 0.00204 -0.00169 0.00035 0.14106 D45 -3.13185 0.00001 0.00002 0.00047 0.00048 -3.13136 D46 0.02277 0.00001 0.00017 0.00017 0.00034 0.02311 D47 0.00898 0.00000 0.00013 -0.00009 0.00005 0.00903 D48 -3.11959 0.00000 0.00028 -0.00038 -0.00010 -3.11969 D49 3.13108 -0.00001 -0.00005 -0.00019 -0.00024 3.13084 D50 -0.00567 0.00000 0.00004 -0.00005 -0.00001 -0.00567 D51 -0.00978 0.00001 -0.00016 0.00033 0.00018 -0.00961 D52 3.13665 0.00001 -0.00006 0.00048 0.00041 3.13706 D53 -0.00275 0.00000 -0.00003 -0.00017 -0.00021 -0.00295 D54 -3.13854 0.00000 0.00006 -0.00015 -0.00009 -3.13863 D55 3.12590 0.00000 -0.00018 0.00012 -0.00006 3.12584 D56 -0.00990 0.00000 -0.00008 0.00015 0.00006 -0.00984 D57 -0.00300 0.00000 -0.00005 0.00019 0.00014 -0.00285 D58 -3.13945 0.00000 0.00002 0.00020 0.00022 -3.13923 D59 3.13278 0.00000 -0.00015 0.00017 0.00002 3.13280 D60 -0.00367 0.00000 -0.00007 0.00017 0.00009 -0.00358 D61 0.00223 0.00000 0.00003 0.00005 0.00008 0.00230 D62 -3.13793 0.00000 0.00000 0.00020 0.00020 -3.13773 D63 3.13867 0.00000 -0.00004 0.00005 0.00000 3.13867 D64 -0.00148 0.00000 -0.00007 0.00020 0.00013 -0.00136 D65 0.00431 -0.00001 0.00008 -0.00032 -0.00024 0.00407 D66 3.14102 -0.00001 -0.00002 -0.00046 -0.00048 3.14055 D67 -3.13872 -0.00001 0.00010 -0.00047 -0.00037 -3.13908 D68 -0.00200 -0.00001 0.00001 -0.00061 -0.00060 -0.00260 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.019850 0.001800 NO RMS Displacement 0.005684 0.001200 NO Predicted change in Energy=-2.020956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342942 0.955655 -0.048310 2 6 0 2.116105 1.174741 1.309380 3 6 0 1.269725 0.333257 2.053798 4 6 0 0.646814 -0.735402 1.380562 5 6 0 0.871943 -0.954658 0.025088 6 6 0 1.722419 -0.112068 -0.697541 7 1 0 1.894194 -0.285290 -1.756395 8 1 0 0.377639 -1.784483 -0.473534 9 1 0 -0.028724 -1.393284 1.919668 10 6 0 1.079672 0.607491 3.484089 11 6 0 0.436970 -0.159447 4.384701 12 6 0 0.371192 0.152421 5.824397 13 6 0 0.927769 -0.613901 6.781119 14 6 0 0.987295 -0.336057 8.222033 15 6 0 0.305568 0.734137 8.832941 16 6 0 0.407353 0.958020 10.202453 17 6 0 1.189355 0.118401 11.001736 18 6 0 1.866288 -0.951018 10.414599 19 6 0 1.763048 -1.174670 9.042693 20 1 0 2.294297 -2.009731 8.591451 21 1 0 2.474697 -1.613588 11.024654 22 1 0 1.264614 0.295147 12.071209 23 1 0 -0.130517 1.789015 10.651580 24 1 0 -0.319110 1.389702 8.233077 25 1 0 1.393890 -1.551650 6.476244 26 1 0 -0.035517 1.128266 6.092406 27 1 0 0.054547 -1.134108 4.079303 28 1 0 1.517415 1.543850 3.832201 29 1 0 2.603507 2.008688 1.809511 30 1 0 3.003285 1.620564 -0.598914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393835 0.000000 3 C 2.440908 1.406631 0.000000 4 C 2.788942 2.410919 1.408297 0.000000 5 C 2.412161 2.780591 2.435698 1.391426 0.000000 6 C 1.395199 2.416319 2.823671 2.421567 1.398378 7 H 2.158442 3.402927 3.910261 3.405739 2.160262 8 H 3.398763 3.867564 3.415853 2.147253 1.087001 9 H 3.874952 3.401102 2.164464 1.086184 2.143135 10 C 3.767613 2.474939 1.468691 2.532894 3.801072 11 C 4.952552 3.749287 2.523756 3.066041 4.452840 12 C 6.246733 4.947245 3.880396 4.540030 5.925231 13 C 7.148939 5.878036 4.833384 5.409225 6.764849 14 C 8.479674 7.165298 6.210867 6.861569 8.221064 15 C 9.114635 7.750880 6.859087 7.603548 8.986160 16 C 10.431906 9.058341 8.217943 8.986144 10.365951 17 C 11.141602 9.793697 8.950878 9.674210 11.033541 18 C 10.645894 9.353410 8.479873 9.118522 10.436986 19 C 9.355261 8.090026 7.166719 7.755462 9.064198 20 H 9.134623 7.949916 7.019988 7.505666 8.747505 21 H 11.367889 10.113848 9.258424 9.854992 11.135235 22 H 12.185311 10.831237 10.017484 10.757957 12.117146 23 H 11.013635 9.628154 8.831861 9.639954 11.020663 24 H 8.709552 7.342620 6.467144 7.239202 8.618916 25 H 7.053871 5.886535 4.808984 5.214438 6.499711 26 H 6.587508 5.244900 4.318107 5.112760 6.478766 27 H 5.161497 4.153706 2.780735 2.791585 4.139686 28 H 4.010715 2.619026 2.165549 3.458825 4.599270 29 H 2.151342 1.087731 2.155392 3.397451 3.868319 30 H 1.086886 2.151147 3.420420 3.875804 3.400554 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 2.157681 2.488624 0.000000 9 H 3.399677 4.294031 2.458777 0.000000 10 C 4.291494 5.378027 4.677304 2.771110 0.000000 11 C 5.242500 6.312876 5.123154 2.795641 1.346240 12 C 6.665692 7.744646 6.589050 4.218536 2.487182 13 C 7.537484 8.598320 7.369050 5.015578 3.519273 14 C 8.952619 10.019685 8.836431 6.470690 4.831867 15 C 9.672312 10.756254 9.641531 7.240926 5.406061 16 C 11.031064 12.114890 11.022654 8.621097 6.761014 17 C 11.713683 12.783962 11.660261 9.287242 7.534339 18 C 11.144694 12.189220 11.020988 8.714959 7.147006 19 C 9.798109 10.836443 9.635861 7.348178 5.877175 20 H 9.498081 10.498175 9.268131 7.091481 5.866030 21 H 11.841889 12.862992 11.689105 9.445444 7.983697 22 H 12.783442 13.854094 12.746849 10.371948 8.594789 23 H 11.655473 12.742059 11.695994 9.294282 7.364339 24 H 9.283270 10.367925 9.293330 6.905683 5.012119 25 H 7.324175 8.344479 7.027546 4.776117 3.703191 26 H 7.122651 8.205219 7.194885 4.875449 2.884125 27 H 5.161841 6.177391 4.610390 2.176724 2.106734 28 H 4.827283 5.892379 5.560238 3.830807 1.090673 29 H 3.399887 4.298970 4.955293 4.302811 2.662636 30 H 2.156932 2.490406 4.301637 4.961815 4.625745 11 12 13 14 15 11 C 0.000000 12 C 1.474555 0.000000 13 C 2.488018 1.346234 0.000000 14 C 3.880615 2.523263 1.468664 0.000000 15 C 4.539008 3.064969 2.532649 1.408288 0.000000 16 C 5.924175 4.451704 3.800960 2.435781 1.391419 17 C 6.665467 5.241697 4.291655 2.823847 2.421546 18 C 6.247336 4.952055 3.767843 2.440932 2.788770 19 C 4.948339 3.749116 2.475252 1.406609 2.410765 20 H 4.956809 4.003726 2.663276 2.155436 3.397377 21 H 7.096185 5.881003 4.626008 3.420399 3.875634 22 H 7.744292 6.311991 5.378186 3.910432 3.405710 23 H 6.587285 5.121704 4.677013 3.415865 2.147182 24 H 4.216814 2.794480 2.770797 2.164500 1.086198 25 H 2.688584 2.091573 1.090684 2.165818 3.458798 26 H 2.190367 1.090648 2.106512 2.779514 2.789661 27 H 1.090632 2.191067 2.886683 4.320778 5.113748 28 H 2.091372 2.686772 3.701309 4.804758 5.208800 29 H 4.003285 4.954620 5.865403 7.016438 7.498904 30 H 5.881397 7.095230 7.985330 9.257521 9.850041 16 17 18 19 20 16 C 0.000000 17 C 1.398335 0.000000 18 C 2.412038 1.395215 0.000000 19 C 2.780525 2.416404 1.393845 0.000000 20 H 3.868260 3.399900 2.151264 1.087737 0.000000 21 H 3.400455 2.156946 1.086889 2.151107 2.471832 22 H 2.160219 1.086588 2.158540 3.403044 4.299003 23 H 1.087001 2.157689 3.398702 3.867498 4.955232 24 H 2.143021 3.399581 3.874787 3.401010 4.302845 25 H 4.599601 4.828145 4.011802 2.620124 2.344071 26 H 4.137342 5.159618 5.159616 4.152415 4.638996 27 H 6.480312 7.125774 6.591806 5.249368 5.112990 28 H 6.492730 7.317224 7.047981 5.882169 5.990153 29 H 8.738905 9.490522 9.129671 7.947267 7.889106 30 H 11.128673 11.837311 11.366762 10.114945 9.906791 21 22 23 24 25 21 H 0.000000 22 H 2.490552 0.000000 23 H 4.301632 2.488650 0.000000 24 H 4.961654 4.293890 2.458491 0.000000 25 H 4.675469 5.893301 5.560332 3.830455 0.000000 26 H 6.176245 6.174991 4.607785 2.175143 3.061452 27 H 7.370544 8.208385 7.195396 4.874739 2.777321 28 H 7.913102 8.336931 7.019951 4.771194 4.072879 29 H 9.902339 10.489580 9.257717 7.084280 5.993127 30 H 12.076691 12.857361 11.680014 9.439051 7.919025 26 27 28 29 30 26 H 0.000000 27 H 3.029692 0.000000 28 H 2.773596 3.061453 0.000000 29 H 5.107130 4.639645 2.342423 0.000000 30 H 7.365490 6.178105 4.674236 2.472039 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3028824 0.1456557 0.1438229 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1881523188 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000402 0.000130 0.000030 Rot= 1.000000 0.000002 0.000000 0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103791881 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000289 -0.000001180 0.000003489 2 6 -0.000004919 -0.000011191 -0.000017008 3 6 -0.000003432 0.000000388 0.000019989 4 6 0.000000400 0.000013355 0.000028424 5 6 0.000008812 0.000010013 -0.000016406 6 6 0.000001667 -0.000003034 -0.000004924 7 1 -0.000002877 -0.000001102 -0.000001355 8 1 -0.000002879 -0.000001437 0.000005783 9 1 -0.000004396 -0.000005604 -0.000007442 10 6 -0.005691706 0.003570387 -0.001041248 11 6 0.005659250 -0.007155361 0.001779260 12 6 0.005832581 0.007154522 -0.001264252 13 6 -0.005782666 -0.003561793 0.000491213 14 6 -0.000001835 -0.000015330 0.000013458 15 6 0.000001839 0.000011428 -0.000009160 16 6 -0.000001990 -0.000000739 0.000007379 17 6 0.000000528 -0.000000280 -0.000004037 18 6 0.000000316 0.000005559 0.000011876 19 6 -0.000008864 -0.000002076 -0.000007617 20 1 -0.000000433 0.000000615 0.000001661 21 1 -0.000004027 -0.000005464 0.000000625 22 1 0.000007659 -0.000005373 0.000000787 23 1 0.000002817 0.000003962 -0.000005491 24 1 0.000003592 0.000000869 0.000007001 25 1 0.000005676 0.000003819 -0.000000139 26 1 -0.000011978 0.000002781 -0.000025257 27 1 -0.000015987 0.000003217 0.000026018 28 1 0.000004956 -0.000004186 0.000002273 29 1 0.000004157 -0.000003521 0.000003283 30 1 0.000003449 -0.000003243 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007155361 RMS 0.001718515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007118123 RMS 0.000834856 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.15D-06 DEPred=-2.02D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 9.9379D-01 5.7776D-02 Trust test= 1.06D+00 RLast= 1.93D-02 DXMaxT set to 5.91D-01 ITU= 1 1 0 Eigenvalues --- 0.00149 0.00173 0.00878 0.01731 0.01817 Eigenvalues --- 0.01962 0.02043 0.02066 0.02090 0.02100 Eigenvalues --- 0.02145 0.02160 0.02167 0.02229 0.02328 Eigenvalues --- 0.02358 0.02412 0.02474 0.02560 0.02592 Eigenvalues --- 0.02623 0.02727 0.02761 0.02793 0.02842 Eigenvalues --- 0.02996 0.11947 0.11981 0.12350 0.12475 Eigenvalues --- 0.13097 0.13316 0.14094 0.14401 0.14865 Eigenvalues --- 0.15339 0.15615 0.15847 0.15935 0.15996 Eigenvalues --- 0.16577 0.18146 0.19622 0.20398 0.20777 Eigenvalues --- 0.21932 0.22199 0.22313 0.22895 0.23075 Eigenvalues --- 0.23798 0.25447 0.32853 0.33445 0.33934 Eigenvalues --- 0.34801 0.34881 0.34991 0.35078 0.35108 Eigenvalues --- 0.35148 0.35183 0.35200 0.35216 0.35226 Eigenvalues --- 0.35323 0.35367 0.35437 0.35892 0.37783 Eigenvalues --- 0.38221 0.41760 0.42172 0.42548 0.42773 Eigenvalues --- 0.44525 0.45641 0.46425 0.48078 0.48763 Eigenvalues --- 0.49038 0.57367 0.579151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.25755586D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08977 -0.08977 Iteration 1 RMS(Cart)= 0.00177334 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 0.00000 -0.00001 0.00000 -0.00002 2.63395 R2 2.63654 0.00000 0.00000 -0.00001 0.00000 2.63654 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65815 0.00000 0.00001 0.00000 0.00001 2.65816 R5 2.05551 0.00000 0.00000 0.00000 0.00001 2.05552 R6 2.66129 -0.00001 0.00001 -0.00002 -0.00001 2.66129 R7 2.77542 -0.00002 -0.00001 -0.00004 -0.00005 2.77537 R8 2.62941 0.00002 -0.00001 0.00003 0.00003 2.62944 R9 2.05259 0.00000 0.00000 0.00000 0.00001 2.05260 R10 2.64255 0.00000 -0.00001 -0.00001 -0.00001 2.64254 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54403 0.00000 0.00000 -0.00003 -0.00003 2.54400 R14 2.06107 0.00000 0.00000 0.00000 -0.00001 2.06107 R15 2.78651 -0.00001 0.00005 0.00001 0.00006 2.78657 R16 2.06100 0.00000 -0.00001 0.00000 -0.00001 2.06099 R17 2.54401 0.00000 -0.00002 0.00000 -0.00003 2.54399 R18 2.06103 0.00000 -0.00001 0.00001 0.00000 2.06103 R19 2.77537 0.00001 0.00001 0.00002 0.00003 2.77540 R20 2.06109 0.00000 -0.00001 0.00001 0.00000 2.06110 R21 2.66128 0.00001 0.00001 0.00001 0.00002 2.66130 R22 2.65810 0.00000 -0.00002 0.00000 -0.00002 2.65808 R23 2.62940 0.00001 0.00000 0.00001 0.00001 2.62941 R24 2.05262 -0.00001 0.00000 -0.00001 -0.00001 2.05260 R25 2.64247 0.00001 0.00001 0.00002 0.00002 2.64249 R26 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63657 -0.00001 -0.00001 -0.00002 -0.00003 2.63655 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63399 0.00001 0.00000 0.00002 0.00002 2.63401 R30 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09575 0.00000 0.00000 0.00000 0.00001 2.09576 A2 2.08998 0.00000 -0.00002 -0.00001 -0.00003 2.08995 A3 2.09746 0.00000 0.00002 0.00001 0.00002 2.09748 A4 2.11693 0.00001 0.00001 0.00005 0.00007 2.11700 A5 2.08916 0.00000 -0.00001 -0.00001 -0.00003 2.08913 A6 2.07709 -0.00001 0.00000 -0.00004 -0.00004 2.07705 A7 2.05681 -0.00001 -0.00002 -0.00005 -0.00007 2.05673 A8 2.07321 0.00001 0.00002 -0.00003 0.00000 2.07321 A9 2.15316 0.00000 0.00000 0.00008 0.00008 2.15324 A10 2.11030 0.00000 0.00001 0.00000 0.00001 2.11031 A11 2.09143 0.00001 0.00000 0.00007 0.00007 2.09151 A12 2.08139 -0.00001 -0.00001 -0.00007 -0.00008 2.08131 A13 2.10234 0.00001 0.00001 0.00004 0.00005 2.10239 A14 2.08700 -0.00001 -0.00004 -0.00006 -0.00010 2.08690 A15 2.09383 0.00000 0.00003 0.00002 0.00005 2.09388 A16 2.08420 -0.00001 -0.00001 -0.00005 -0.00006 2.08415 A17 2.10034 0.00001 0.00002 0.00003 0.00005 2.10039 A18 2.09863 0.00000 0.00000 0.00001 0.00001 2.09864 A19 2.22295 -0.00001 -0.00002 0.00005 0.00003 2.22298 A20 2.00335 0.00000 0.00002 -0.00003 0.00000 2.00335 A21 2.05689 0.00000 0.00000 -0.00002 -0.00003 2.05686 A22 2.15793 0.00014 0.00001 0.00002 0.00003 2.15796 A23 2.08195 0.00047 0.00012 0.00010 0.00021 2.08216 A24 2.03395 -0.00017 -0.00006 -0.00014 -0.00020 2.03375 A25 2.15919 0.00013 -0.00002 -0.00008 -0.00010 2.15909 A26 2.03286 -0.00016 -0.00005 -0.00005 -0.00010 2.03276 A27 2.08157 0.00048 0.00014 0.00014 0.00028 2.08185 A28 2.22220 0.00002 0.00002 0.00016 0.00018 2.22238 A29 2.05721 -0.00001 -0.00002 -0.00007 -0.00009 2.05712 A30 2.00378 -0.00001 0.00000 -0.00009 -0.00009 2.00369 A31 2.15285 0.00001 -0.00001 0.00005 0.00004 2.15289 A32 2.07370 -0.00001 0.00001 -0.00003 -0.00002 2.07368 A33 2.05663 0.00000 0.00000 -0.00002 -0.00002 2.05662 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.09148 0.00001 0.00002 0.00005 0.00007 2.09156 A36 2.08119 0.00000 -0.00002 -0.00005 -0.00008 2.08112 A37 2.10237 0.00000 0.00000 0.00001 0.00001 2.10238 A38 2.08689 -0.00001 -0.00003 -0.00004 -0.00007 2.08682 A39 2.09391 0.00001 0.00003 0.00003 0.00006 2.09397 A40 2.08406 0.00000 -0.00001 -0.00001 -0.00002 2.08405 A41 2.09862 0.00001 0.00003 0.00005 0.00008 2.09870 A42 2.10049 -0.00001 -0.00002 -0.00004 -0.00006 2.10043 A43 2.09584 0.00000 0.00001 0.00000 0.00001 2.09585 A44 2.09745 0.00000 -0.00001 0.00001 0.00000 2.09745 A45 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08988 A46 2.11698 0.00000 -0.00001 0.00002 0.00001 2.11700 A47 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A48 2.08900 0.00000 0.00001 -0.00002 -0.00001 2.08899 D1 0.00386 0.00000 0.00002 -0.00007 -0.00005 0.00380 D2 3.14099 0.00000 0.00001 -0.00005 -0.00004 3.14096 D3 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D4 -0.00247 0.00000 0.00000 0.00002 0.00002 -0.00245 D5 0.00229 0.00000 -0.00001 -0.00003 -0.00005 0.00224 D6 3.13882 0.00000 -0.00002 0.00002 0.00000 3.13882 D7 -3.13742 0.00000 0.00000 -0.00010 -0.00010 -3.13752 D8 -0.00090 0.00000 0.00000 -0.00005 -0.00005 -0.00094 D9 -0.00912 0.00000 -0.00002 0.00016 0.00014 -0.00899 D10 3.13172 0.00000 -0.00002 0.00008 0.00005 3.13178 D11 3.13690 0.00000 -0.00001 0.00013 0.00012 3.13702 D12 -0.00544 0.00000 -0.00002 0.00005 0.00004 -0.00541 D13 0.00848 0.00000 0.00001 -0.00014 -0.00012 0.00835 D14 -3.12030 0.00000 0.00002 -0.00032 -0.00030 -3.12059 D15 -3.13233 0.00000 0.00002 -0.00005 -0.00004 -3.13237 D16 0.02208 0.00000 0.00003 -0.00024 -0.00021 0.02187 D17 -3.00268 0.00000 0.00038 -0.00199 -0.00161 -3.00429 D18 0.13897 0.00000 0.00021 -0.00183 -0.00162 0.13735 D19 0.13813 0.00000 0.00038 -0.00208 -0.00170 0.13643 D20 -3.00341 -0.00001 0.00020 -0.00192 -0.00171 -3.00512 D21 -0.00260 0.00000 -0.00001 0.00003 0.00003 -0.00258 D22 -3.13864 0.00000 0.00001 -0.00008 -0.00007 -3.13872 D23 3.12624 0.00000 -0.00002 0.00022 0.00020 3.12644 D24 -0.00980 0.00000 0.00000 0.00010 0.00010 -0.00970 D25 -0.00291 0.00000 0.00001 0.00005 0.00006 -0.00285 D26 -3.13944 0.00000 0.00001 0.00000 0.00001 -3.13943 D27 3.13311 0.00000 -0.00001 0.00017 0.00016 3.13327 D28 -0.00342 0.00000 0.00000 0.00011 0.00011 -0.00331 D29 3.06797 0.00178 0.00020 -0.00017 0.00003 3.06800 D30 0.07825 -0.00179 -0.00032 -0.00002 -0.00034 0.07790 D31 -0.07368 0.00178 0.00037 -0.00034 0.00004 -0.07364 D32 -3.06341 -0.00178 -0.00015 -0.00018 -0.00033 -3.06373 D33 -2.01062 -0.00712 0.00000 0.00000 0.00000 -2.01062 D34 0.98137 -0.00359 0.00057 0.00001 0.00058 0.98195 D35 0.98295 -0.00359 0.00052 -0.00014 0.00039 0.98334 D36 -2.30825 -0.00007 0.00109 -0.00012 0.00097 -2.30728 D37 3.06578 0.00178 0.00020 0.00000 0.00020 3.06597 D38 -0.07516 0.00179 0.00039 -0.00012 0.00027 -0.07489 D39 0.07773 -0.00178 -0.00037 0.00000 -0.00037 0.07735 D40 -3.06321 -0.00178 -0.00018 -0.00013 -0.00030 -3.06350 D41 0.14049 0.00000 0.00018 -0.00190 -0.00172 0.13877 D42 -2.99989 0.00000 0.00022 -0.00176 -0.00154 -3.00143 D43 -3.00175 -0.00001 -0.00001 -0.00178 -0.00179 -3.00354 D44 0.14106 0.00000 0.00003 -0.00164 -0.00161 0.13944 D45 -3.13136 0.00000 0.00004 0.00002 0.00006 -3.13130 D46 0.02311 0.00000 0.00003 -0.00010 -0.00007 0.02304 D47 0.00903 0.00000 0.00000 -0.00012 -0.00012 0.00891 D48 -3.11969 0.00000 -0.00001 -0.00024 -0.00025 -3.11994 D49 3.13084 0.00000 -0.00002 -0.00003 -0.00005 3.13079 D50 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D51 -0.00961 0.00000 0.00002 0.00010 0.00012 -0.00949 D52 3.13706 0.00000 0.00004 0.00013 0.00017 3.13723 D53 -0.00295 0.00000 -0.00002 0.00008 0.00006 -0.00289 D54 -3.13863 0.00000 -0.00001 -0.00008 -0.00009 -3.13872 D55 3.12584 0.00000 -0.00001 0.00020 0.00019 3.12603 D56 -0.00984 0.00000 0.00001 0.00004 0.00004 -0.00979 D57 -0.00285 0.00000 0.00001 -0.00001 0.00000 -0.00285 D58 -3.13923 0.00000 0.00002 -0.00010 -0.00009 -3.13931 D59 3.13280 0.00000 0.00000 0.00015 0.00015 3.13295 D60 -0.00358 0.00000 0.00001 0.00006 0.00007 -0.00351 D61 0.00230 0.00000 0.00001 -0.00001 0.00000 0.00230 D62 -3.13773 0.00000 0.00002 -0.00001 0.00001 -3.13771 D63 3.13867 0.00000 0.00000 0.00008 0.00008 3.13876 D64 -0.00136 0.00000 0.00001 0.00009 0.00010 -0.00126 D65 0.00407 0.00000 -0.00002 -0.00004 -0.00006 0.00401 D66 3.14055 0.00000 -0.00004 -0.00007 -0.00011 3.14044 D67 -3.13908 0.00000 -0.00003 -0.00004 -0.00007 -3.13915 D68 -0.00260 0.00000 -0.00005 -0.00007 -0.00012 -0.00273 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-8.607346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341441 0.956746 -0.048862 2 6 0 2.114646 1.175791 1.308833 3 6 0 1.269769 0.333232 2.053756 4 6 0 0.648442 -0.736622 1.380963 5 6 0 0.873543 -0.955852 0.025466 6 6 0 1.722422 -0.112101 -0.697672 7 1 0 1.894143 -0.285339 -1.756531 8 1 0 0.380474 -1.786691 -0.472691 9 1 0 -0.025738 -1.395631 1.920397 10 6 0 1.079705 0.607613 3.483987 11 6 0 0.436982 -0.159179 4.384686 12 6 0 0.371161 0.152862 5.824375 13 6 0 0.927734 -0.613439 6.781099 14 6 0 0.987224 -0.335883 8.222086 15 6 0 0.307015 0.735307 8.832963 16 6 0 0.408786 0.958847 10.202538 17 6 0 1.189315 0.117932 11.001918 18 6 0 1.864768 -0.952414 10.414801 19 6 0 1.761543 -1.175723 9.042827 20 1 0 2.291732 -2.011465 8.591605 21 1 0 2.472012 -1.616005 11.024913 22 1 0 1.264675 0.294401 12.071429 23 1 0 -0.127856 1.790695 10.651552 24 1 0 -0.316389 1.392049 8.233073 25 1 0 1.394031 -1.551069 6.476116 26 1 0 -0.036081 1.128541 6.092174 27 1 0 0.054163 -1.133759 4.079545 28 1 0 1.517480 1.543986 3.832011 29 1 0 2.600914 2.010612 1.808616 30 1 0 3.000621 1.622555 -0.599772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393826 0.000000 3 C 2.440953 1.406639 0.000000 4 C 2.788932 2.410867 1.408292 0.000000 5 C 2.412111 2.780515 2.435712 1.391439 0.000000 6 C 1.395197 2.416313 2.823752 2.421607 1.398370 7 H 2.158468 3.402937 3.910340 3.405774 2.160261 8 H 3.398746 3.867490 3.415824 2.147204 1.087002 9 H 3.874945 3.401098 2.164508 1.086187 2.143100 10 C 3.767611 2.474919 1.468663 2.532917 3.801091 11 C 4.952636 3.749343 2.523735 3.066025 4.452872 12 C 6.246851 4.947348 3.880413 4.540042 5.925283 13 C 7.149294 5.878418 4.833316 5.408756 6.764522 14 C 8.480175 7.165843 6.210945 6.861219 8.220819 15 C 9.114535 7.750748 6.859024 7.603648 8.986266 16 C 10.431987 9.058422 8.217989 8.986225 10.366044 17 C 11.142296 9.794448 8.951114 9.673965 11.033369 18 C 10.647082 9.354697 8.480211 9.117908 10.436514 19 C 9.356416 8.091289 7.167001 7.754738 9.063646 20 H 9.136215 7.951650 7.020362 7.504598 8.746675 21 H 11.369459 10.115535 9.258865 9.854162 11.134574 22 H 12.186040 10.832025 10.017750 10.757733 12.116985 23 H 11.013254 9.627738 8.831742 9.640218 11.020891 24 H 8.708845 7.341784 6.466912 7.239720 8.619361 25 H 7.054223 5.886923 4.808670 5.213427 6.498929 26 H 6.587446 5.244827 4.318169 5.113014 6.478970 27 H 5.161937 4.154089 2.780932 2.791636 4.139878 28 H 4.010604 2.618894 2.165520 3.458907 4.599308 29 H 2.151321 1.087734 2.155375 3.397400 3.868248 30 H 1.086886 2.151121 3.420440 3.875793 3.400524 6 7 8 9 10 6 C 0.000000 7 H 1.086592 0.000000 8 H 2.157706 2.488675 0.000000 9 H 3.399677 4.294007 2.458619 0.000000 10 C 4.291544 5.378077 4.677277 2.771246 0.000000 11 C 5.242608 6.312986 5.123095 2.795647 1.346225 12 C 6.665824 7.744782 6.589006 4.218579 2.487217 13 C 7.537565 8.598414 7.368411 5.014713 3.519234 14 C 8.952803 10.019873 8.835844 6.469964 4.832010 15 C 9.672357 10.756305 9.641632 7.241215 5.406006 16 C 11.031190 12.115017 11.022672 8.621266 6.761096 17 C 11.713989 12.784266 11.659695 9.286617 7.534660 18 C 11.145109 12.189634 11.019829 8.713515 7.147460 19 C 9.798477 10.836813 9.634611 7.346546 5.877575 20 H 9.498546 10.498644 9.266331 7.089071 5.866544 21 H 11.842408 12.863512 11.687540 9.443492 7.984270 22 H 12.783768 13.854415 12.746282 10.371346 8.595142 23 H 11.655431 12.742015 11.696362 9.294954 7.364230 24 H 9.283179 10.367848 9.294102 6.906917 5.011809 25 H 7.324050 8.344380 7.026289 4.774357 3.702910 26 H 7.122748 8.205303 7.195106 4.875989 2.884265 27 H 5.162236 6.177794 4.610386 2.176438 2.106846 28 H 4.827283 5.892378 5.560275 3.831076 1.090671 29 H 3.399873 4.298975 4.955222 4.302823 2.662584 30 H 2.156945 2.490471 4.301661 4.961809 4.625701 11 12 13 14 15 11 C 0.000000 12 C 1.474587 0.000000 13 C 2.487968 1.346220 0.000000 14 C 3.880674 2.523375 1.468680 0.000000 15 C 4.539181 3.065120 2.532697 1.408298 0.000000 16 C 5.924371 4.451891 3.801005 2.435797 1.391425 17 C 6.665625 5.241903 4.291695 2.823873 2.421564 18 C 6.247406 4.952222 3.767855 2.440941 2.788764 19 C 4.948343 3.749230 2.475241 1.406597 2.410753 20 H 4.956736 4.003806 2.663250 2.155426 3.397369 21 H 7.096218 5.881161 4.626002 3.420402 3.875632 22 H 7.744471 6.312217 5.378224 3.910458 3.405755 23 H 6.587463 5.121831 4.677023 3.415852 2.147143 24 H 4.217102 2.794661 2.770930 2.164550 1.086191 25 H 2.688379 2.091508 1.090686 2.165774 3.458879 26 H 2.190325 1.090648 2.106668 2.779967 2.790031 27 H 1.090627 2.190962 2.886564 4.320631 5.113934 28 H 2.091338 2.686780 3.701270 4.804980 5.208522 29 H 4.003340 4.954731 5.866069 7.017309 7.498655 30 H 5.881466 7.095331 7.985849 9.258208 9.849833 16 17 18 19 20 16 C 0.000000 17 C 1.398347 0.000000 18 C 2.412024 1.395200 0.000000 19 C 2.780516 2.416408 1.393856 0.000000 20 H 3.868249 3.399892 2.151263 1.087735 0.000000 21 H 3.400451 2.156937 1.086892 2.151112 2.471817 22 H 2.160275 1.086588 2.158489 3.403024 4.298958 23 H 1.087001 2.157738 3.398713 3.867488 4.955221 24 H 2.142973 3.399563 3.874776 3.401022 4.302877 25 H 4.599631 4.828080 4.011635 2.619915 2.343742 26 H 4.137849 5.160283 5.160301 4.153003 4.639559 27 H 6.480416 7.125626 6.591407 5.248912 5.112315 28 H 6.492704 7.317711 7.048811 5.882940 5.991196 29 H 8.738968 9.491663 9.131695 7.949282 7.891872 30 H 11.128702 11.838241 11.368440 10.116590 9.909088 21 22 23 24 25 21 H 0.000000 22 H 2.490483 0.000000 23 H 4.301665 2.488793 0.000000 24 H 4.961647 4.293899 2.458355 0.000000 25 H 4.675234 5.893218 5.560377 3.830714 0.000000 26 H 6.176972 6.175698 4.608124 2.175191 3.061526 27 H 7.369986 8.208239 7.195613 4.875326 2.777219 28 H 7.914197 8.337468 7.019554 4.770272 4.072578 29 H 9.905004 10.490770 9.257002 7.082861 5.993972 30 H 12.078949 12.858337 11.679381 9.437946 7.919672 26 27 28 29 30 26 H 0.000000 27 H 3.029326 0.000000 28 H 2.773893 3.061517 0.000000 29 H 5.106923 4.640057 2.342157 0.000000 30 H 7.365307 6.178583 4.674033 2.471980 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3030946 0.1456603 0.1438063 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1829234246 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000040 0.000100 -0.000006 Rot= 1.000000 -0.000002 0.000002 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103791980 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004167 0.000000660 -0.000002195 2 6 -0.000001348 -0.000002360 0.000000303 3 6 0.000003667 0.000000341 -0.000010685 4 6 -0.000000300 0.000005408 0.000015814 5 6 -0.000003366 -0.000002105 -0.000001314 6 6 -0.000001035 -0.000001777 0.000001592 7 1 -0.000000394 -0.000000537 -0.000000808 8 1 -0.000000920 0.000001801 -0.000001468 9 1 -0.000003035 0.000000246 -0.000005018 10 6 -0.005682675 0.003557471 -0.001032480 11 6 0.005640480 -0.007148636 0.001806287 12 6 0.005807125 0.007147148 -0.001282142 13 6 -0.005761424 -0.003555895 0.000506536 14 6 -0.000004860 0.000005034 -0.000000545 15 6 0.000003148 0.000003026 0.000004239 16 6 0.000003081 -0.000000751 -0.000000354 17 6 -0.000005128 0.000004302 -0.000004414 18 6 0.000002464 -0.000005905 0.000001685 19 6 -0.000002095 -0.000001614 -0.000000246 20 1 -0.000003694 -0.000002979 0.000001425 21 1 -0.000002976 -0.000001872 -0.000001056 22 1 0.000000986 0.000000423 0.000000660 23 1 0.000003511 0.000001201 0.000001981 24 1 0.000002688 -0.000000293 -0.000001404 25 1 -0.000001021 0.000000993 0.000000204 26 1 -0.000000407 0.000003154 -0.000006265 27 1 -0.000004736 0.000001673 0.000007441 28 1 0.000003203 -0.000001675 0.000001242 29 1 0.000002949 -0.000003092 0.000001447 30 1 0.000001946 -0.000003391 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.007148636 RMS 0.001715094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007106099 RMS 0.000833469 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.92D-08 DEPred=-8.61D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.01D-03 DXMaxT set to 5.91D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00121 0.00153 0.00888 0.01725 0.01815 Eigenvalues --- 0.01960 0.02045 0.02066 0.02087 0.02103 Eigenvalues --- 0.02144 0.02163 0.02167 0.02232 0.02328 Eigenvalues --- 0.02364 0.02448 0.02473 0.02561 0.02594 Eigenvalues --- 0.02623 0.02728 0.02761 0.02794 0.02846 Eigenvalues --- 0.03001 0.11954 0.12018 0.12062 0.12447 Eigenvalues --- 0.13186 0.13316 0.14169 0.14429 0.14860 Eigenvalues --- 0.15260 0.15660 0.15852 0.15943 0.15999 Eigenvalues --- 0.16638 0.18119 0.19568 0.20503 0.20852 Eigenvalues --- 0.21984 0.22239 0.22360 0.22866 0.23142 Eigenvalues --- 0.23795 0.25309 0.32981 0.33543 0.33928 Eigenvalues --- 0.34795 0.34897 0.34988 0.35079 0.35107 Eigenvalues --- 0.35149 0.35183 0.35201 0.35216 0.35226 Eigenvalues --- 0.35324 0.35366 0.35439 0.35893 0.37713 Eigenvalues --- 0.38364 0.41794 0.42172 0.42573 0.42775 Eigenvalues --- 0.44527 0.45655 0.46426 0.48094 0.48803 Eigenvalues --- 0.49035 0.57387 0.579071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.22939812D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52460 -0.55903 0.03443 Iteration 1 RMS(Cart)= 0.00155743 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 0.00000 0.00000 0.00000 0.00000 2.63395 R2 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65816 0.00000 0.00000 0.00000 0.00000 2.65816 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66129 0.00000 -0.00001 0.00000 -0.00001 2.66128 R7 2.77537 0.00000 -0.00002 0.00002 0.00000 2.77537 R8 2.62944 0.00000 0.00002 -0.00001 0.00001 2.62945 R9 2.05260 0.00000 0.00000 -0.00001 0.00000 2.05259 R10 2.64254 0.00000 0.00000 0.00001 0.00000 2.64254 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54400 0.00001 -0.00001 0.00002 0.00000 2.54400 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R15 2.78657 0.00000 0.00001 0.00000 0.00001 2.78658 R16 2.06099 0.00000 0.00000 0.00000 0.00000 2.06098 R17 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R18 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R19 2.77540 0.00000 0.00001 -0.00001 0.00001 2.77541 R20 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R21 2.66130 0.00000 0.00001 0.00000 0.00000 2.66130 R22 2.65808 0.00000 0.00000 0.00000 0.00000 2.65809 R23 2.62941 0.00000 0.00000 -0.00001 -0.00001 2.62940 R24 2.05260 0.00000 -0.00001 0.00000 -0.00001 2.05260 R25 2.64249 0.00000 0.00001 -0.00002 -0.00001 2.64249 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63655 0.00000 -0.00001 0.00001 0.00000 2.63655 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63401 0.00000 0.00001 -0.00001 0.00000 2.63401 R30 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09574 A2 2.08995 0.00000 -0.00001 0.00001 0.00001 2.08995 A3 2.09748 0.00000 0.00001 0.00000 0.00001 2.09749 A4 2.11700 0.00000 0.00003 -0.00001 0.00002 2.11702 A5 2.08913 0.00000 -0.00001 0.00001 0.00000 2.08913 A6 2.07705 0.00000 -0.00002 0.00000 -0.00002 2.07703 A7 2.05673 0.00000 -0.00003 0.00002 -0.00001 2.05673 A8 2.07321 0.00000 -0.00001 -0.00001 -0.00002 2.07319 A9 2.15324 0.00000 0.00004 -0.00001 0.00003 2.15327 A10 2.11031 0.00000 0.00000 -0.00001 -0.00001 2.11030 A11 2.09151 0.00001 0.00004 0.00003 0.00006 2.09157 A12 2.08131 0.00000 -0.00004 -0.00002 -0.00006 2.08125 A13 2.10239 0.00000 0.00002 -0.00001 0.00001 2.10240 A14 2.08690 0.00000 -0.00004 0.00003 -0.00001 2.08689 A15 2.09388 0.00000 0.00002 -0.00002 0.00000 2.09388 A16 2.08415 0.00000 -0.00003 0.00002 0.00000 2.08414 A17 2.10039 0.00000 0.00002 -0.00002 0.00000 2.10039 A18 2.09864 0.00000 0.00001 -0.00001 0.00000 2.09864 A19 2.22298 0.00000 0.00002 0.00004 0.00007 2.22304 A20 2.00335 0.00000 -0.00001 -0.00002 -0.00003 2.00332 A21 2.05686 0.00000 -0.00001 -0.00003 -0.00004 2.05682 A22 2.15796 0.00014 0.00001 0.00000 0.00001 2.15797 A23 2.08216 0.00045 0.00007 0.00003 0.00010 2.08226 A24 2.03375 -0.00014 -0.00008 -0.00001 -0.00009 2.03365 A25 2.15909 0.00014 -0.00005 0.00002 -0.00002 2.15907 A26 2.03276 -0.00014 -0.00004 -0.00002 -0.00006 2.03270 A27 2.08185 0.00045 0.00009 0.00000 0.00009 2.08194 A28 2.22238 0.00000 0.00008 0.00000 0.00008 2.22246 A29 2.05712 0.00000 -0.00004 0.00000 -0.00003 2.05708 A30 2.00369 0.00000 -0.00005 0.00000 -0.00005 2.00364 A31 2.15289 0.00000 0.00002 0.00002 0.00004 2.15293 A32 2.07368 0.00000 -0.00002 -0.00002 -0.00003 2.07365 A33 2.05662 0.00000 -0.00001 0.00000 -0.00001 2.05661 A34 2.11044 0.00000 0.00000 0.00000 0.00001 2.11045 A35 2.09156 0.00000 0.00003 -0.00002 0.00001 2.09157 A36 2.08112 0.00000 -0.00003 0.00002 -0.00001 2.08110 A37 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A38 2.08682 0.00000 -0.00003 0.00003 0.00000 2.08682 A39 2.09397 0.00000 0.00002 -0.00003 0.00000 2.09397 A40 2.08405 0.00000 -0.00001 0.00001 0.00000 2.08405 A41 2.09870 0.00000 0.00003 -0.00002 0.00001 2.09871 A42 2.10043 0.00000 -0.00002 0.00002 -0.00001 2.10042 A43 2.09585 0.00000 0.00000 -0.00001 -0.00001 2.09584 A44 2.09745 0.00000 0.00000 0.00001 0.00001 2.09747 A45 2.08988 0.00000 -0.00001 0.00000 0.00000 2.08988 A46 2.11700 0.00000 0.00001 0.00000 0.00001 2.11701 A47 2.07719 0.00000 0.00000 0.00000 0.00001 2.07719 A48 2.08899 0.00000 -0.00001 0.00000 -0.00002 2.08897 D1 0.00380 0.00000 -0.00004 -0.00001 -0.00005 0.00375 D2 3.14096 0.00000 -0.00002 0.00001 -0.00001 3.14094 D3 -3.13961 0.00000 0.00000 -0.00003 -0.00003 -3.13964 D4 -0.00245 0.00000 0.00001 -0.00001 0.00000 -0.00245 D5 0.00224 0.00000 -0.00002 0.00000 -0.00002 0.00222 D6 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D7 -3.13752 0.00000 -0.00005 0.00002 -0.00004 -3.13756 D8 -0.00094 0.00000 -0.00002 0.00002 0.00000 -0.00095 D9 -0.00899 0.00000 0.00008 0.00003 0.00010 -0.00888 D10 3.13178 0.00000 0.00004 0.00004 0.00008 3.13185 D11 3.13702 0.00000 0.00007 0.00000 0.00007 3.13708 D12 -0.00541 0.00000 0.00003 0.00002 0.00004 -0.00537 D13 0.00835 0.00000 -0.00007 -0.00002 -0.00009 0.00826 D14 -3.12059 0.00000 -0.00017 -0.00002 -0.00018 -3.12078 D15 -3.13237 0.00000 -0.00003 -0.00004 -0.00006 -3.13243 D16 0.02187 0.00000 -0.00012 -0.00003 -0.00015 0.02172 D17 -3.00429 0.00000 -0.00099 -0.00049 -0.00148 -3.00576 D18 0.13735 0.00000 -0.00093 -0.00043 -0.00136 0.13599 D19 0.13643 0.00000 -0.00104 -0.00047 -0.00151 0.13492 D20 -3.00512 0.00000 -0.00098 -0.00041 -0.00139 -3.00651 D21 -0.00258 0.00000 0.00002 0.00000 0.00002 -0.00256 D22 -3.13872 0.00000 -0.00004 0.00000 -0.00004 -3.13875 D23 3.12644 0.00000 0.00011 0.00000 0.00011 3.12656 D24 -0.00970 0.00000 0.00005 0.00000 0.00005 -0.00964 D25 -0.00285 0.00000 0.00003 0.00001 0.00004 -0.00281 D26 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D27 3.13327 0.00000 0.00009 0.00001 0.00010 3.13336 D28 -0.00331 0.00000 0.00006 0.00000 0.00006 -0.00325 D29 3.06800 0.00178 -0.00006 0.00007 0.00001 3.06801 D30 0.07790 -0.00178 -0.00005 -0.00002 -0.00008 0.07783 D31 -0.07364 0.00178 -0.00012 0.00001 -0.00011 -0.07375 D32 -3.06373 -0.00178 -0.00012 -0.00008 -0.00020 -3.06393 D33 -2.01062 -0.00711 0.00000 0.00000 0.00000 -2.01062 D34 0.98195 -0.00359 0.00009 0.00004 0.00013 0.98208 D35 0.98334 -0.00359 0.00000 0.00009 0.00010 0.98344 D36 -2.30728 -0.00008 0.00009 0.00013 0.00022 -2.30705 D37 3.06597 0.00178 0.00003 0.00003 0.00006 3.06603 D38 -0.07489 0.00178 -0.00001 -0.00004 -0.00005 -0.07493 D39 0.07735 -0.00178 -0.00005 -0.00001 -0.00006 0.07729 D40 -3.06350 -0.00178 -0.00009 -0.00008 -0.00017 -3.06367 D41 0.13877 0.00000 -0.00097 -0.00039 -0.00136 0.13741 D42 -3.00143 0.00000 -0.00089 -0.00044 -0.00134 -3.00277 D43 -3.00354 0.00000 -0.00094 -0.00032 -0.00126 -3.00480 D44 0.13944 0.00000 -0.00086 -0.00038 -0.00123 0.13821 D45 -3.13130 0.00000 0.00001 -0.00006 -0.00004 -3.13135 D46 0.02304 0.00000 -0.00005 -0.00006 -0.00011 0.02292 D47 0.00891 0.00000 -0.00006 0.00000 -0.00007 0.00884 D48 -3.11994 0.00000 -0.00013 -0.00001 -0.00013 -3.12007 D49 3.13079 0.00000 -0.00002 0.00007 0.00005 3.13084 D50 -0.00567 0.00000 0.00000 -0.00001 -0.00001 -0.00568 D51 -0.00949 0.00000 0.00006 0.00001 0.00007 -0.00942 D52 3.13723 0.00000 0.00007 -0.00006 0.00002 3.13725 D53 -0.00289 0.00000 0.00004 -0.00001 0.00002 -0.00287 D54 -3.13872 0.00000 -0.00004 0.00002 -0.00002 -3.13874 D55 3.12603 0.00000 0.00010 -0.00001 0.00009 3.12612 D56 -0.00979 0.00000 0.00002 0.00002 0.00004 -0.00975 D57 -0.00285 0.00000 -0.00001 0.00002 0.00002 -0.00284 D58 -3.13931 0.00000 -0.00005 0.00002 -0.00004 -3.13935 D59 3.13295 0.00000 0.00008 -0.00001 0.00007 3.13301 D60 -0.00351 0.00000 0.00003 -0.00002 0.00001 -0.00350 D61 0.00230 0.00000 0.00000 -0.00001 -0.00001 0.00229 D62 -3.13771 0.00000 0.00000 -0.00001 -0.00001 -3.13772 D63 3.13876 0.00000 0.00004 0.00000 0.00004 3.13880 D64 -0.00126 0.00000 0.00005 0.00000 0.00004 -0.00121 D65 0.00401 0.00000 -0.00002 -0.00001 -0.00003 0.00398 D66 3.14044 0.00000 -0.00004 0.00007 0.00002 3.14046 D67 -3.13915 0.00000 -0.00003 -0.00001 -0.00003 -3.13919 D68 -0.00273 0.00000 -0.00004 0.00007 0.00002 -0.00271 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004893 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-1.943162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340086 0.957822 -0.049301 2 6 0 2.113365 1.176737 1.308425 3 6 0 1.269835 0.333150 2.053710 4 6 0 0.649866 -0.737710 1.381272 5 6 0 0.874905 -0.956829 0.025743 6 6 0 1.722375 -0.111986 -0.697774 7 1 0 1.894041 -0.285149 -1.756655 8 1 0 0.382925 -1.788484 -0.472130 9 1 0 -0.023149 -1.397692 1.920968 10 6 0 1.079749 0.607567 3.483931 11 6 0 0.436977 -0.159112 4.384692 12 6 0 0.371173 0.153038 5.824364 13 6 0 0.927703 -0.613248 6.781123 14 6 0 0.987225 -0.335755 8.222124 15 6 0 0.308357 0.736357 8.832880 16 6 0 0.410092 0.959699 10.202486 17 6 0 1.189268 0.117686 11.002027 18 6 0 1.863420 -0.953548 10.415034 19 6 0 1.760230 -1.176652 9.043022 20 1 0 2.289386 -2.013109 8.591910 21 1 0 2.469611 -1.617993 11.025261 22 1 0 1.264634 0.294024 12.071559 23 1 0 -0.125485 1.792289 10.651397 24 1 0 -0.313932 1.394034 8.232863 25 1 0 1.393887 -1.550939 6.476156 26 1 0 -0.036131 1.128726 6.092037 27 1 0 0.053988 -1.133672 4.079707 28 1 0 1.517477 1.543983 3.831899 29 1 0 2.598613 2.012301 1.807960 30 1 0 2.998189 1.624465 -0.600490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393825 0.000000 3 C 2.440965 1.406639 0.000000 4 C 2.788945 2.410860 1.408289 0.000000 5 C 2.412110 2.780497 2.435707 1.391443 0.000000 6 C 1.395197 2.416302 2.823757 2.421619 1.398371 7 H 2.158469 3.402930 3.910347 3.405784 2.160263 8 H 3.398744 3.867471 3.415817 2.147203 1.087001 9 H 3.874956 3.401116 2.164542 1.086185 2.143067 10 C 3.767606 2.474902 1.468662 2.532932 3.801099 11 C 4.952743 3.749425 2.523777 3.066045 4.452928 12 C 6.246939 4.947413 3.880447 4.540063 5.925332 13 C 7.149670 5.878798 4.833338 5.408426 6.764317 14 C 8.480569 7.166244 6.211009 6.860951 8.220645 15 C 9.114281 7.750446 6.858875 7.603682 8.986296 16 C 10.431876 9.058288 8.217924 8.986241 10.366062 17 C 11.142803 9.794971 8.951273 9.673758 11.033232 18 C 10.648139 9.355796 8.480547 9.117465 10.436213 19 C 9.357487 8.092413 7.167320 7.754225 9.063302 20 H 9.137808 7.953317 7.020860 7.503864 8.746182 21 H 11.370907 10.117031 9.259327 9.853573 11.134164 22 H 12.186570 10.832571 10.017927 10.757540 12.116856 23 H 11.012735 9.627174 8.831547 9.640399 11.021023 24 H 8.707947 7.340764 6.466507 7.239996 8.619553 25 H 7.054840 5.887556 4.808660 5.212750 6.498472 26 H 6.587234 5.244576 4.318168 5.113266 6.479155 27 H 5.162296 4.154398 2.781099 2.791668 4.140024 28 H 4.010484 2.618754 2.165501 3.458966 4.599324 29 H 2.151321 1.087735 2.155364 3.397387 3.868230 30 H 1.086886 2.151123 3.420450 3.875806 3.400526 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 2.157704 2.488672 0.000000 9 H 3.399662 4.293982 2.458563 0.000000 10 C 4.291547 5.378081 4.677290 2.771335 0.000000 11 C 5.242703 6.313087 5.123133 2.795663 1.346226 12 C 6.665904 7.744868 6.589043 4.218620 2.487229 13 C 7.537683 8.598553 7.368015 5.014038 3.519231 14 C 8.952938 10.020025 8.835477 6.469400 4.832070 15 C 9.672255 10.756213 9.641763 7.241450 5.405821 16 C 11.031150 12.114983 11.022735 8.621400 6.761023 17 C 11.714192 12.784480 11.659329 9.286116 7.534836 18 C 11.145520 12.190066 11.019044 8.712380 7.147826 19 C 9.798881 10.837237 9.633765 7.345268 5.877924 20 H 9.499157 10.499283 9.265089 7.087173 5.867079 21 H 11.842971 12.864102 11.686459 9.441956 7.984767 22 H 12.783984 13.854642 12.745917 10.370863 8.595339 23 H 11.655236 12.741820 11.696720 9.295528 7.364016 24 H 9.282829 10.367510 9.294672 6.907843 5.011310 25 H 7.324191 8.344553 7.025465 4.772967 3.702870 26 H 7.122727 8.205277 7.195416 4.876554 2.884270 27 H 5.162526 6.178099 4.610444 2.176192 2.106905 28 H 4.827230 5.892322 5.560324 3.831271 1.090670 29 H 3.399867 4.298974 4.955204 4.302843 2.662537 30 H 2.156948 2.490479 4.301662 4.961821 4.625687 11 12 13 14 15 11 C 0.000000 12 C 1.474593 0.000000 13 C 2.487957 1.346219 0.000000 14 C 3.880704 2.523428 1.468683 0.000000 15 C 4.539250 3.065188 2.532732 1.408300 0.000000 16 C 5.924457 4.451985 3.801028 2.435799 1.391421 17 C 6.665709 5.242015 4.291703 2.823878 2.421560 18 C 6.247471 4.952331 3.767848 2.440950 2.788764 19 C 4.948376 3.749308 2.475220 1.406598 2.410746 20 H 4.956753 4.003878 2.663220 2.155430 3.397367 21 H 7.096273 5.881268 4.625981 3.420406 3.875631 22 H 7.744564 6.312337 5.378232 3.910464 3.405755 23 H 6.587558 5.121919 4.677054 3.415854 2.147141 24 H 4.217172 2.794692 2.770990 2.164554 1.086188 25 H 2.688323 2.091486 1.090686 2.165745 3.458937 26 H 2.190293 1.090648 2.106725 2.780150 2.790134 27 H 1.090625 2.190903 2.886497 4.320558 5.114134 28 H 2.091314 2.686756 3.701270 4.805066 5.208075 29 H 4.003405 4.954781 5.866668 7.017937 7.498187 30 H 5.881581 7.095425 7.986393 9.258777 9.849488 16 17 18 19 20 16 C 0.000000 17 C 1.398344 0.000000 18 C 2.412022 1.395200 0.000000 19 C 2.780508 2.416404 1.393858 0.000000 20 H 3.868241 3.399884 2.151255 1.087735 0.000000 21 H 3.400452 2.156943 1.086891 2.151110 2.471800 22 H 2.160278 1.086589 2.158484 3.403019 4.298946 23 H 1.087000 2.157733 3.398710 3.867480 4.955213 24 H 2.142960 3.399551 3.874774 3.401020 4.302883 25 H 4.599640 4.828010 4.011495 2.619752 2.343487 26 H 4.138053 5.160601 5.160665 4.153311 4.639883 27 H 6.480544 7.125537 6.591120 5.248582 5.111789 28 H 6.492463 7.317977 7.049469 5.883587 5.992199 29 H 8.738745 9.492454 9.133372 7.951002 7.894398 30 H 11.128543 11.838960 11.369944 10.118109 9.911335 21 22 23 24 25 21 H 0.000000 22 H 2.490486 0.000000 23 H 4.301666 2.488793 0.000000 24 H 4.961644 4.293890 2.458339 0.000000 25 H 4.675043 5.893142 5.560423 3.830865 0.000000 26 H 6.177371 6.176035 4.608260 2.175016 3.061553 27 H 7.369567 8.208148 7.195872 4.875794 2.777123 28 H 7.915119 8.337766 7.019013 4.769175 4.072581 29 H 9.907286 10.491589 9.256106 7.081281 5.995007 30 H 12.081019 12.859087 11.678633 9.436703 7.920600 26 27 28 29 30 26 H 0.000000 27 H 3.029198 0.000000 28 H 2.773871 3.061542 0.000000 29 H 5.106456 4.640377 2.341902 0.000000 30 H 7.364969 6.178987 4.673869 2.471985 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3032695 0.1456654 0.1437923 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1794038063 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000024 0.000029 -0.000003 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103792002 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002222 -0.000001548 -0.000001978 2 6 0.000001380 -0.000000386 0.000003180 3 6 0.000002070 -0.000000259 -0.000006984 4 6 -0.000000688 0.000001398 0.000002611 5 6 -0.000003399 -0.000001808 0.000001869 6 6 -0.000000918 -0.000000398 0.000001184 7 1 0.000000167 -0.000001141 -0.000000360 8 1 -0.000001654 0.000002056 -0.000001972 9 1 -0.000002050 0.000002418 -0.000000379 10 6 -0.005684477 0.003554234 -0.001028923 11 6 0.005640742 -0.007151331 0.001810549 12 6 0.005806541 0.007151210 -0.001286159 13 6 -0.005762229 -0.003553046 0.000509612 14 6 -0.000002793 0.000004912 -0.000002952 15 6 0.000001656 0.000000526 0.000002305 16 6 0.000001863 0.000000918 -0.000001114 17 6 -0.000001041 0.000001190 -0.000000544 18 6 -0.000000184 -0.000004274 -0.000001321 19 6 -0.000000552 -0.000001595 0.000002066 20 1 -0.000003733 -0.000002372 0.000000282 21 1 -0.000002287 -0.000001326 -0.000000135 22 1 -0.000000295 0.000000669 0.000000171 23 1 0.000003195 0.000001364 0.000001591 24 1 0.000002260 0.000001614 -0.000002024 25 1 -0.000002870 -0.000000319 -0.000000129 26 1 0.000001943 0.000002051 0.000000066 27 1 -0.000001828 0.000001815 -0.000000658 28 1 0.000002422 -0.000000525 0.000000293 29 1 0.000002519 -0.000002694 0.000000400 30 1 0.000002016 -0.000003353 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.007151331 RMS 0.001715419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007105138 RMS 0.000833374 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.19D-08 DEPred=-1.94D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.92D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00093 0.00154 0.00845 0.01727 0.01816 Eigenvalues --- 0.01962 0.02044 0.02067 0.02089 0.02102 Eigenvalues --- 0.02144 0.02163 0.02167 0.02231 0.02328 Eigenvalues --- 0.02361 0.02453 0.02475 0.02562 0.02593 Eigenvalues --- 0.02624 0.02728 0.02764 0.02797 0.02855 Eigenvalues --- 0.03027 0.11943 0.11965 0.12192 0.12464 Eigenvalues --- 0.13166 0.13326 0.14187 0.14752 0.14905 Eigenvalues --- 0.15243 0.15641 0.15861 0.15981 0.16027 Eigenvalues --- 0.16739 0.18095 0.19506 0.20514 0.20807 Eigenvalues --- 0.21987 0.22249 0.22446 0.22948 0.23232 Eigenvalues --- 0.23780 0.25204 0.33111 0.33504 0.33918 Eigenvalues --- 0.34795 0.34916 0.35003 0.35079 0.35107 Eigenvalues --- 0.35142 0.35183 0.35202 0.35215 0.35227 Eigenvalues --- 0.35326 0.35373 0.35441 0.35897 0.37935 Eigenvalues --- 0.38383 0.41761 0.42219 0.42557 0.42920 Eigenvalues --- 0.44544 0.45673 0.46427 0.48124 0.48865 Eigenvalues --- 0.48996 0.57407 0.578771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.22671114D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44578 -0.60955 0.16779 -0.00402 Iteration 1 RMS(Cart)= 0.00043511 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 0.00000 0.00000 0.00000 0.00000 2.63395 R2 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.65816 0.00000 0.00000 0.00000 0.00000 2.65816 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66128 0.00000 0.00000 0.00000 0.00000 2.66128 R7 2.77537 0.00000 0.00001 0.00000 0.00001 2.77538 R8 2.62945 0.00000 0.00000 0.00000 0.00000 2.62945 R9 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R10 2.64254 0.00000 0.00000 0.00000 0.00000 2.64254 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54400 0.00000 0.00001 -0.00001 0.00000 2.54400 R14 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R15 2.78658 0.00000 0.00000 0.00000 0.00000 2.78658 R16 2.06098 0.00000 0.00000 0.00000 0.00000 2.06098 R17 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R18 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R19 2.77541 0.00000 0.00000 0.00000 0.00000 2.77541 R20 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R21 2.66130 0.00000 0.00000 0.00000 0.00000 2.66130 R22 2.65809 0.00000 0.00000 0.00000 0.00001 2.65809 R23 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R24 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R25 2.64249 0.00000 -0.00001 0.00000 0.00000 2.64248 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63401 0.00000 0.00000 0.00000 0.00000 2.63401 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09574 0.00000 -0.00001 0.00000 0.00000 2.09574 A2 2.08995 0.00000 0.00001 0.00000 0.00001 2.08996 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09748 A4 2.11702 0.00000 0.00000 0.00000 0.00000 2.11702 A5 2.08913 0.00000 0.00000 0.00000 0.00001 2.08914 A6 2.07703 0.00000 0.00000 0.00000 0.00000 2.07702 A7 2.05673 0.00000 0.00001 0.00000 0.00001 2.05674 A8 2.07319 0.00000 -0.00001 0.00000 -0.00001 2.07318 A9 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A10 2.11030 0.00000 0.00000 0.00000 0.00000 2.11029 A11 2.09157 0.00000 0.00002 -0.00001 0.00001 2.09158 A12 2.08125 0.00000 -0.00001 0.00001 0.00000 2.08125 A13 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A14 2.08689 0.00000 0.00001 0.00001 0.00002 2.08691 A15 2.09388 0.00000 -0.00001 -0.00001 -0.00002 2.09386 A16 2.08414 0.00000 0.00001 0.00000 0.00001 2.08415 A17 2.10039 0.00000 -0.00001 0.00000 -0.00001 2.10039 A18 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A19 2.22304 0.00000 0.00002 0.00000 0.00003 2.22307 A20 2.00332 0.00000 -0.00001 0.00000 -0.00001 2.00331 A21 2.05682 0.00000 -0.00001 0.00000 -0.00002 2.05680 A22 2.15797 0.00014 0.00000 0.00000 -0.00001 2.15796 A23 2.08226 0.00044 0.00001 0.00000 0.00001 2.08227 A24 2.03365 -0.00013 -0.00001 0.00001 0.00000 2.03365 A25 2.15907 0.00014 0.00001 0.00001 0.00001 2.15909 A26 2.03270 -0.00014 -0.00001 0.00000 -0.00001 2.03268 A27 2.08194 0.00044 0.00000 0.00000 0.00000 2.08194 A28 2.22246 0.00000 0.00001 0.00000 0.00001 2.22247 A29 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 A30 2.00364 0.00000 -0.00001 0.00000 0.00000 2.00364 A31 2.15293 0.00000 0.00001 0.00000 0.00001 2.15295 A32 2.07365 0.00000 -0.00001 0.00000 -0.00001 2.07364 A33 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 A34 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A35 2.09157 0.00000 -0.00001 0.00000 -0.00001 2.09156 A36 2.08110 0.00000 0.00001 0.00000 0.00001 2.08111 A37 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A38 2.08682 0.00000 0.00001 0.00000 0.00001 2.08683 A39 2.09397 0.00000 -0.00001 0.00000 -0.00001 2.09395 A40 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A41 2.09871 0.00000 -0.00001 0.00000 -0.00001 2.09870 A42 2.10042 0.00000 0.00001 0.00000 0.00001 2.10042 A43 2.09584 0.00000 0.00000 0.00000 -0.00001 2.09584 A44 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A45 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A46 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A47 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A48 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 D1 0.00375 0.00000 -0.00001 0.00000 -0.00002 0.00374 D2 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D3 -3.13964 0.00000 -0.00002 0.00000 -0.00001 -3.13966 D4 -0.00245 0.00000 0.00000 0.00001 0.00001 -0.00245 D5 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D6 3.13883 0.00000 0.00000 0.00001 0.00002 3.13885 D7 -3.13756 0.00000 0.00000 -0.00001 -0.00001 -3.13757 D8 -0.00095 0.00000 0.00001 0.00001 0.00001 -0.00093 D9 -0.00888 0.00000 0.00002 0.00001 0.00003 -0.00885 D10 3.13185 0.00000 0.00002 0.00001 0.00003 3.13188 D11 3.13708 0.00000 0.00001 0.00000 0.00001 3.13710 D12 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00535 D13 0.00826 0.00000 -0.00002 -0.00001 -0.00003 0.00824 D14 -3.12078 0.00000 -0.00003 -0.00002 -0.00005 -3.12083 D15 -3.13243 0.00000 -0.00002 -0.00001 -0.00003 -3.13246 D16 0.02172 0.00000 -0.00003 -0.00002 -0.00005 0.02167 D17 -3.00576 0.00000 -0.00038 -0.00012 -0.00050 -3.00626 D18 0.13599 0.00000 -0.00033 -0.00010 -0.00043 0.13556 D19 0.13492 0.00000 -0.00038 -0.00012 -0.00050 0.13442 D20 -3.00651 0.00000 -0.00033 -0.00010 -0.00043 -3.00694 D21 -0.00256 0.00000 0.00000 0.00000 0.00001 -0.00255 D22 -3.13875 0.00000 0.00000 0.00000 -0.00001 -3.13876 D23 3.12656 0.00000 0.00002 0.00001 0.00003 3.12659 D24 -0.00964 0.00000 0.00001 0.00001 0.00002 -0.00962 D25 -0.00281 0.00000 0.00001 0.00000 0.00001 -0.00280 D26 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D27 3.13336 0.00000 0.00002 0.00001 0.00002 3.13339 D28 -0.00325 0.00000 0.00001 -0.00001 0.00000 -0.00325 D29 3.06801 0.00178 0.00001 0.00002 0.00002 3.06803 D30 0.07783 -0.00178 0.00001 -0.00001 0.00000 0.07782 D31 -0.07375 0.00178 -0.00004 0.00000 -0.00004 -0.07379 D32 -3.06393 -0.00178 -0.00004 -0.00003 -0.00007 -3.06400 D33 -2.01062 -0.00711 0.00000 0.00000 0.00000 -2.01062 D34 0.98208 -0.00359 -0.00001 0.00000 -0.00001 0.98207 D35 0.98344 -0.00359 0.00000 0.00002 0.00003 0.98346 D36 -2.30705 -0.00008 -0.00001 0.00003 0.00002 -2.30703 D37 3.06603 0.00178 0.00000 0.00000 0.00000 3.06603 D38 -0.07493 0.00178 -0.00005 0.00000 -0.00005 -0.07498 D39 0.07729 -0.00178 0.00002 -0.00001 0.00001 0.07730 D40 -3.06367 -0.00178 -0.00003 0.00000 -0.00004 -3.06371 D41 0.13741 0.00000 -0.00032 0.00003 -0.00029 0.13712 D42 -3.00277 0.00000 -0.00033 0.00003 -0.00030 -3.00307 D43 -3.00480 0.00000 -0.00027 0.00003 -0.00024 -3.00504 D44 0.13821 0.00000 -0.00028 0.00003 -0.00026 0.13795 D45 -3.13135 0.00000 -0.00003 0.00000 -0.00003 -3.13138 D46 0.02292 0.00000 -0.00004 0.00000 -0.00004 0.02288 D47 0.00884 0.00000 -0.00001 0.00000 -0.00001 0.00883 D48 -3.12007 0.00000 -0.00002 -0.00001 -0.00003 -3.12010 D49 3.13084 0.00000 0.00003 -0.00001 0.00002 3.13086 D50 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D51 -0.00942 0.00000 0.00001 -0.00001 0.00001 -0.00941 D52 3.13725 0.00000 -0.00002 0.00000 -0.00002 3.13723 D53 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D54 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D55 3.12612 0.00000 0.00001 0.00001 0.00002 3.12614 D56 -0.00975 0.00000 0.00001 0.00000 0.00001 -0.00974 D57 -0.00284 0.00000 0.00001 -0.00001 0.00000 -0.00283 D58 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D59 3.13301 0.00000 0.00000 0.00000 0.00001 3.13302 D60 -0.00350 0.00000 -0.00001 0.00001 0.00000 -0.00350 D61 0.00229 0.00000 -0.00001 0.00000 -0.00001 0.00228 D62 -3.13772 0.00000 -0.00001 -0.00001 -0.00001 -3.13773 D63 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D64 -0.00121 0.00000 0.00000 -0.00001 0.00000 -0.00122 D65 0.00398 0.00000 -0.00001 0.00001 0.00000 0.00398 D66 3.14046 0.00000 0.00003 0.00000 0.00003 3.14049 D67 -3.13919 0.00000 -0.00001 0.00001 0.00001 -3.13918 D68 -0.00271 0.00000 0.00003 0.00000 0.00003 -0.00267 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.370694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4066 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4083 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4687 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3462 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4746 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3462 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0906 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4687 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4083 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4066 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3914 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0772 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7456 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1772 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2963 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6984 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0048 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8418 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.785 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3732 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9111 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8381 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2469 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4589 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.57 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9704 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4127 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3437 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.243 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3711 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.782 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8469 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6424 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3047 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 116.5198 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7058 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.465 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.2865 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3377 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8622 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8001 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.354 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8112 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8348 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9196 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.838 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2384 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4575 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5661 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9756 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4072 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2471 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3451 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0829 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1759 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7411 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2956 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0143 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2151 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9628 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8883 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1406 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1273 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8419 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7688 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0543 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5089 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4419 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7417 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3075 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4734 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.8073 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.475 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.2443 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -172.2176 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 7.7917 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 7.7304 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -172.2604 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1465 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8373 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.1384 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5524 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1611 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8759 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5285 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1863 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 175.7838 -DE/DX = 0.0018 ! ! D30 D(3,10,11,27) 4.4592 -DE/DX = -0.0018 ! ! D31 D(28,10,11,12) -4.2257 -DE/DX = 0.0018 ! ! D32 D(28,10,11,27) -175.5503 -DE/DX = -0.0018 ! ! D33 D(10,11,12,13) -115.2001 -DE/DX = -0.0071 ! ! D34 D(10,11,12,26) 56.269 -DE/DX = -0.0036 ! ! D35 D(27,11,12,13) 56.3467 -DE/DX = -0.0036 ! ! D36 D(27,11,12,26) -132.1842 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 175.6706 -DE/DX = 0.0018 ! ! D38 D(11,12,13,25) -4.2934 -DE/DX = 0.0018 ! ! D39 D(26,12,13,14) 4.4285 -DE/DX = -0.0018 ! ! D40 D(26,12,13,25) -175.5355 -DE/DX = -0.0018 ! ! D41 D(12,13,14,15) 7.8729 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -172.046 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.1622 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.9189 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.4131 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.3135 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.5066 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.7668 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3838 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3254 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5396 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7511 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1642 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8365 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.1135 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5588 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1624 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8715 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5085 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2005 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1312 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7783 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.84 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0695 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2278 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9351 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8623 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01838286 RMS(Int)= 0.00368420 Iteration 2 RMS(Cart)= 0.00014797 RMS(Int)= 0.00368366 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00368366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00368366 Iteration 1 RMS(Cart)= 0.00930456 RMS(Int)= 0.00185981 Iteration 2 RMS(Cart)= 0.00470547 RMS(Int)= 0.00207878 Iteration 3 RMS(Cart)= 0.00237643 RMS(Int)= 0.00232684 Iteration 4 RMS(Cart)= 0.00119934 RMS(Int)= 0.00247651 Iteration 5 RMS(Cart)= 0.00060508 RMS(Int)= 0.00255703 Iteration 6 RMS(Cart)= 0.00030521 RMS(Int)= 0.00259879 Iteration 7 RMS(Cart)= 0.00015394 RMS(Int)= 0.00262012 Iteration 8 RMS(Cart)= 0.00007764 RMS(Int)= 0.00263095 Iteration 9 RMS(Cart)= 0.00003915 RMS(Int)= 0.00263643 Iteration 10 RMS(Cart)= 0.00001975 RMS(Int)= 0.00263919 Iteration 11 RMS(Cart)= 0.00000996 RMS(Int)= 0.00264059 Iteration 12 RMS(Cart)= 0.00000502 RMS(Int)= 0.00264129 Iteration 13 RMS(Cart)= 0.00000253 RMS(Int)= 0.00264165 Iteration 14 RMS(Cart)= 0.00000128 RMS(Int)= 0.00264183 Iteration 15 RMS(Cart)= 0.00000064 RMS(Int)= 0.00264192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377554 0.938770 -0.018591 2 6 0 2.133353 1.158241 1.336023 3 6 0 1.261866 0.329011 2.065147 4 6 0 0.632247 -0.727841 1.379613 5 6 0 0.874729 -0.947495 0.027173 6 6 0 1.749814 -0.117130 -0.680127 7 1 0 1.935080 -0.290636 -1.736665 8 1 0 0.374885 -1.768134 -0.481061 9 1 0 -0.061905 -1.376247 1.906474 10 6 0 1.054174 0.603099 3.492994 11 6 0 0.381936 -0.153245 4.380945 12 6 0 0.316060 0.147232 5.823099 13 6 0 0.903052 -0.608827 6.769787 14 6 0 0.980325 -0.331642 8.210013 15 6 0 0.290549 0.726401 8.832988 16 6 0 0.409918 0.950308 10.201087 17 6 0 1.218162 0.122863 10.986926 18 6 0 1.903601 -0.934417 10.387790 19 6 0 1.782730 -1.158112 9.017311 20 1 0 2.320793 -1.983639 8.556673 21 1 0 2.532409 -1.587507 10.987347 22 1 0 1.307259 0.299574 12.055349 23 1 0 -0.134532 1.771832 10.659637 24 1 0 -0.354032 1.372415 8.243877 25 1 0 1.382715 -1.536822 6.456141 26 1 0 -0.091622 1.120156 6.100112 27 1 0 -0.000707 -1.124977 4.066634 28 1 0 1.504591 1.529737 3.850850 29 1 0 2.626537 1.982905 1.845818 30 1 0 3.057136 1.594126 -0.557163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393837 0.000000 3 C 2.441009 1.406675 0.000000 4 C 2.789025 2.410918 1.408302 0.000000 5 C 2.412171 2.780530 2.435709 1.391452 0.000000 6 C 1.395210 2.416306 2.823768 2.421663 1.398411 7 H 2.158472 3.402936 3.910365 3.405835 2.160309 8 H 3.398807 3.867516 3.415835 2.147220 1.087012 9 H 3.875066 3.401206 2.164591 1.086213 2.143101 10 C 3.767656 2.474941 1.468675 2.532944 3.801112 11 C 4.952868 3.749534 2.523840 3.066074 4.452977 12 C 6.245129 4.945558 3.879407 4.539856 5.924803 13 C 7.116972 5.844824 4.810606 5.398285 6.751173 14 C 8.442518 7.127479 6.186688 6.850729 8.206661 15 C 9.096766 7.732199 6.848726 7.601604 8.982515 16 C 10.407379 9.033428 8.203983 8.982428 10.359837 17 C 11.096455 9.749334 8.924268 9.662684 11.017250 18 C 10.584244 9.293357 8.442421 9.099795 10.411586 19 C 9.295066 8.030605 7.128494 7.735837 9.038330 20 H 9.059738 7.876822 6.972058 7.479198 8.713040 21 H 11.293215 10.042232 9.213738 9.831490 11.103284 22 H 12.138127 10.785346 9.990349 10.746281 12.100383 23 H 11.001323 9.615070 8.825923 9.641325 11.021008 24 H 8.713093 7.345162 6.471207 7.245822 8.625894 25 H 7.002886 5.834589 4.772501 5.195073 6.475877 26 H 6.600626 5.258185 4.328832 5.120761 6.487650 27 H 5.157929 4.150124 2.777431 2.788983 4.137044 28 H 4.010471 2.618722 2.165500 3.458996 4.599337 29 H 2.151333 1.087746 2.155411 3.397453 3.868274 30 H 1.086915 2.151168 3.420529 3.875915 3.400615 6 7 8 9 10 6 C 0.000000 7 H 1.086601 0.000000 8 H 2.157747 2.488725 0.000000 9 H 3.399736 4.294061 2.458594 0.000000 10 C 4.291571 5.378112 4.677317 2.771370 0.000000 11 C 5.242790 6.313184 5.123185 2.795664 1.346261 12 C 6.664645 7.743578 6.588970 4.219455 2.486367 13 C 7.513986 8.574734 7.361912 5.017160 3.496996 14 C 8.925957 9.992479 8.829770 6.473951 4.809310 15 C 9.661281 10.745065 9.642683 7.247203 5.395727 16 C 11.015242 12.098594 11.022678 8.627635 6.747898 17 C 11.681626 12.750480 11.653400 9.291960 7.511095 18 C 11.099117 12.141576 11.007452 8.717291 7.115034 19 C 9.753206 10.789983 9.621498 7.349440 5.843864 20 H 9.440781 10.438767 9.247359 7.090228 5.825495 21 H 11.785771 12.803873 11.670986 9.446552 7.946651 22 H 12.749974 13.818906 12.739950 10.377026 8.571471 23 H 11.649428 12.735987 11.700684 9.302341 7.357971 24 H 9.288851 10.373861 9.301554 6.913983 5.014557 25 H 7.285369 8.305430 7.013843 4.776210 3.669802 26 H 7.133962 8.216626 7.202201 4.880524 2.894351 27 H 5.158664 6.174276 4.608281 2.175586 2.104301 28 H 4.827220 5.892317 5.560363 3.831351 1.090684 29 H 3.399880 4.298987 4.955259 4.302941 2.662588 30 H 2.156990 2.490495 4.301750 4.961959 4.625771 11 12 13 14 15 11 C 0.000000 12 C 1.474596 0.000000 13 C 2.487103 1.346255 0.000000 14 C 3.879646 2.523475 1.468691 0.000000 15 C 4.539032 3.065211 2.532744 1.408312 0.000000 16 C 5.923906 4.452024 3.801040 2.435803 1.391430 17 C 6.664420 5.242089 4.291728 2.823897 2.421606 18 C 6.245629 4.952439 3.767898 2.441002 2.788845 19 C 4.946501 3.749404 2.475260 1.406641 2.410802 20 H 4.954414 4.003997 2.663280 2.155487 3.397434 21 H 7.094095 5.881409 4.626060 3.420489 3.875741 22 H 7.743239 6.312418 5.378266 3.910490 3.405802 23 H 6.587460 5.121958 4.677077 3.415870 2.147153 24 H 4.218000 2.794685 2.771015 2.164594 1.086219 25 H 2.687431 2.091539 1.090699 2.165743 3.458961 26 H 2.191197 1.090652 2.104097 2.776413 2.787420 27 H 1.090629 2.191809 2.896589 4.331211 5.121578 28 H 2.091358 2.685832 3.668174 4.768845 5.190467 29 H 4.003528 4.952451 5.825199 6.969226 7.473700 30 H 5.881744 7.093289 7.948413 9.213311 9.827608 16 17 18 19 20 16 C 0.000000 17 C 1.398381 0.000000 18 C 2.412081 1.395217 0.000000 19 C 2.780535 2.416406 1.393866 0.000000 20 H 3.868279 3.399894 2.151257 1.087747 0.000000 21 H 3.400542 2.156992 1.086920 2.151148 2.471816 22 H 2.160316 1.086596 2.158497 3.403028 4.298959 23 H 1.087012 2.157776 3.398774 3.867519 4.955264 24 H 2.143003 3.399632 3.874886 3.401106 4.302979 25 H 4.599649 4.828007 4.011494 2.619738 2.343474 26 H 4.135019 5.156654 5.156197 4.148946 4.635513 27 H 6.488985 7.136750 6.604523 5.262219 5.127096 28 H 6.469896 7.279074 6.997346 5.830456 5.929145 29 H 8.705755 9.434147 9.055313 7.874535 7.801444 30 H 11.097846 11.781869 11.292306 10.043380 9.818585 21 22 23 24 25 21 H 0.000000 22 H 2.490522 0.000000 23 H 4.301759 2.488839 0.000000 24 H 4.961785 4.293972 2.458375 0.000000 25 H 4.675061 5.893147 5.560451 3.830921 0.000000 26 H 6.172685 6.172120 4.606059 2.174447 3.059405 27 H 7.384232 8.219470 7.202576 4.879668 2.791633 28 H 7.855139 8.298557 7.007490 4.772621 4.025690 29 H 9.814492 10.431137 9.238585 7.084606 5.932171 30 H 11.986402 12.798960 11.663401 9.441585 7.860849 26 27 28 29 30 26 H 0.000000 27 H 3.030499 0.000000 28 H 2.788339 3.059409 0.000000 29 H 5.121694 4.636094 2.341854 0.000000 30 H 7.379609 6.174416 4.673876 2.472020 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2666199 0.1462723 0.1448174 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7177383250 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002962 -0.003314 -0.000137 Rot= 1.000000 0.000174 0.000000 0.000013 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102849831 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013679 -0.000037902 -0.000012521 2 6 -0.000024269 -0.000032148 0.000060676 3 6 -0.000111352 0.000012055 -0.000166914 4 6 0.000019133 0.000032618 0.000010948 5 6 0.000024843 0.000015031 -0.000017141 6 6 -0.000007990 -0.000002254 0.000013698 7 1 -0.000006531 0.000000181 0.000004781 8 1 0.000001940 0.000007632 0.000001540 9 1 -0.000015446 0.000024840 -0.000021702 10 6 -0.005891295 0.003913104 -0.000854145 11 6 0.007038622 -0.008603940 0.001120348 12 6 0.007105482 0.008620388 -0.000472516 13 6 -0.005932364 -0.003931295 0.000315541 14 6 -0.000141485 -0.000020055 0.000175219 15 6 0.000010776 -0.000005108 -0.000019340 16 6 0.000019770 -0.000007653 0.000024013 17 6 0.000005909 -0.000004576 -0.000024907 18 6 0.000006123 0.000026176 0.000018133 19 6 -0.000015712 0.000020909 -0.000063813 20 1 -0.000010193 0.000005175 -0.000001616 21 1 -0.000017562 0.000008771 -0.000011152 22 1 -0.000003728 -0.000000562 -0.000004041 23 1 0.000006139 -0.000007603 0.000001131 24 1 0.000002637 -0.000027065 0.000009387 25 1 -0.000066594 -0.000041092 0.000033935 26 1 -0.000961943 -0.000286560 -0.000060834 27 1 -0.000967708 0.000281793 -0.000019200 28 1 -0.000060774 0.000054508 -0.000048119 29 1 -0.000009357 -0.000000951 -0.000003718 30 1 -0.000010747 -0.000014418 0.000012326 ------------------------------------------------------------------- Cartesian Forces: Max 0.008620388 RMS 0.001981865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007742313 RMS 0.000917270 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00093 0.00154 0.00845 0.01727 0.01816 Eigenvalues --- 0.01963 0.02044 0.02067 0.02089 0.02107 Eigenvalues --- 0.02144 0.02163 0.02167 0.02231 0.02328 Eigenvalues --- 0.02361 0.02453 0.02475 0.02562 0.02593 Eigenvalues --- 0.02624 0.02730 0.02764 0.02797 0.02855 Eigenvalues --- 0.03029 0.11937 0.11956 0.12190 0.12461 Eigenvalues --- 0.13162 0.13323 0.14178 0.14749 0.14900 Eigenvalues --- 0.15243 0.15641 0.15861 0.15981 0.16027 Eigenvalues --- 0.16735 0.18085 0.19505 0.20513 0.20807 Eigenvalues --- 0.21987 0.22249 0.22445 0.22948 0.23232 Eigenvalues --- 0.23780 0.25204 0.33112 0.33504 0.33918 Eigenvalues --- 0.34795 0.34916 0.35003 0.35079 0.35107 Eigenvalues --- 0.35142 0.35183 0.35202 0.35215 0.35227 Eigenvalues --- 0.35326 0.35373 0.35441 0.35896 0.37937 Eigenvalues --- 0.38383 0.41761 0.42219 0.42557 0.42920 Eigenvalues --- 0.44544 0.45673 0.46427 0.48125 0.48865 Eigenvalues --- 0.48996 0.57407 0.578771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13467339D-04 EMin= 9.25820097D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05733641 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00137549 RMS(Int)= 0.00008205 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00008205 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000240 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000255 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 0.00000 0.00000 0.00016 0.00016 2.63413 R2 2.63656 -0.00003 0.00000 -0.00008 -0.00008 2.63649 R3 2.05397 -0.00002 0.00000 -0.00007 -0.00007 2.05390 R4 2.65823 -0.00007 0.00000 -0.00049 -0.00049 2.65774 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66131 -0.00003 0.00000 -0.00059 -0.00059 2.66072 R7 2.77539 0.00010 0.00000 0.00137 0.00137 2.77677 R8 2.62946 0.00000 0.00000 0.00031 0.00031 2.62977 R9 2.05265 -0.00002 0.00000 0.00002 0.00002 2.05267 R10 2.64261 -0.00005 0.00000 -0.00023 -0.00023 2.64238 R11 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05338 -0.00001 0.00000 0.00002 0.00002 2.05340 R13 2.54406 -0.00013 0.00000 -0.00189 -0.00189 2.54217 R14 2.06109 0.00000 0.00000 -0.00015 -0.00015 2.06095 R15 2.78658 0.00081 0.00000 0.00619 0.00619 2.79277 R16 2.06099 0.00009 0.00000 0.00021 0.00021 2.06120 R17 2.54405 -0.00012 0.00000 -0.00180 -0.00180 2.54226 R18 2.06103 0.00009 0.00000 0.00015 0.00015 2.06118 R19 2.77542 0.00009 0.00000 0.00146 0.00146 2.77689 R20 2.06112 0.00000 0.00000 -0.00017 -0.00017 2.06096 R21 2.66132 -0.00003 0.00000 -0.00041 -0.00041 2.66092 R22 2.65817 -0.00007 0.00000 -0.00043 -0.00043 2.65774 R23 2.62942 0.00001 0.00000 0.00020 0.00020 2.62962 R24 2.05266 -0.00002 0.00000 -0.00004 -0.00004 2.05262 R25 2.64256 -0.00003 0.00000 -0.00009 -0.00009 2.64247 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63658 -0.00003 0.00000 -0.00011 -0.00011 2.63647 R28 2.05337 0.00000 0.00000 0.00001 0.00001 2.05338 R29 2.63403 0.00000 0.00000 0.00017 0.00017 2.63419 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09572 0.00001 0.00000 0.00002 0.00002 2.09574 A2 2.08997 -0.00001 0.00000 0.00002 0.00002 2.08999 A3 2.09750 0.00000 0.00000 -0.00004 -0.00004 2.09746 A4 2.11702 0.00000 0.00000 -0.00010 -0.00010 2.11692 A5 2.08912 0.00000 0.00000 0.00007 0.00007 2.08919 A6 2.07704 0.00000 0.00000 0.00003 0.00003 2.07706 A7 2.05675 0.00000 0.00000 0.00024 0.00024 2.05699 A8 2.07318 -0.00005 0.00000 0.00031 0.00031 2.07350 A9 2.15325 0.00006 0.00000 -0.00055 -0.00055 2.15270 A10 2.11027 0.00001 0.00000 -0.00007 -0.00007 2.11020 A11 2.09159 0.00001 0.00000 -0.00007 -0.00007 2.09152 A12 2.08125 -0.00001 0.00000 0.00013 0.00013 2.08138 A13 2.10241 0.00000 0.00000 -0.00002 -0.00002 2.10239 A14 2.08689 0.00000 0.00000 0.00004 0.00004 2.08693 A15 2.09388 0.00000 0.00000 -0.00002 -0.00002 2.09385 A16 2.08417 -0.00001 0.00000 -0.00008 -0.00008 2.08408 A17 2.10037 0.00001 0.00000 0.00007 0.00006 2.10043 A18 2.09864 0.00000 0.00000 0.00002 0.00002 2.09866 A19 2.22308 -0.00005 0.00000 -0.00128 -0.00128 2.22180 A20 2.00329 -0.00001 0.00000 0.00057 0.00057 2.00386 A21 2.05682 0.00006 0.00000 0.00070 0.00070 2.05752 A22 2.15662 0.00036 0.00000 0.00230 0.00191 2.15853 A23 2.07793 0.00071 0.00000 0.00474 0.00435 2.08228 A24 2.03502 -0.00041 0.00000 0.00101 0.00060 2.03563 A25 2.15773 0.00032 0.00000 0.00172 0.00132 2.15905 A26 2.03406 -0.00038 0.00000 0.00132 0.00090 2.03497 A27 2.07757 0.00072 0.00000 0.00516 0.00476 2.08233 A28 2.22247 -0.00006 0.00000 -0.00046 -0.00047 2.22201 A29 2.05710 0.00005 0.00000 0.00023 0.00022 2.05732 A30 2.00361 0.00001 0.00000 0.00024 0.00023 2.00385 A31 2.15292 0.00004 0.00000 -0.00036 -0.00036 2.15256 A32 2.07364 -0.00005 0.00000 0.00005 0.00005 2.07369 A33 2.05662 0.00001 0.00000 0.00031 0.00031 2.05693 A34 2.11042 -0.00001 0.00000 -0.00014 -0.00014 2.11029 A35 2.09157 -0.00001 0.00000 -0.00013 -0.00013 2.09145 A36 2.08112 0.00001 0.00000 0.00026 0.00026 2.08138 A37 2.10239 -0.00001 0.00000 -0.00008 -0.00008 2.10231 A38 2.08681 0.00001 0.00000 0.00004 0.00004 2.08685 A39 2.09397 0.00000 0.00000 0.00004 0.00004 2.09401 A40 2.08407 0.00000 0.00000 0.00009 0.00009 2.08415 A41 2.09871 0.00000 0.00000 0.00004 0.00004 2.09875 A42 2.10040 0.00000 0.00000 -0.00013 -0.00013 2.10027 A43 2.09582 0.00000 0.00000 -0.00009 -0.00009 2.09572 A44 2.09748 0.00000 0.00000 -0.00002 -0.00002 2.09747 A45 2.08989 0.00000 0.00000 0.00011 0.00011 2.09000 A46 2.11702 0.00000 0.00000 -0.00010 -0.00010 2.11692 A47 2.07721 0.00000 0.00000 0.00009 0.00009 2.07730 A48 2.08895 0.00001 0.00000 0.00000 0.00000 2.08895 D1 0.00374 0.00001 0.00000 0.00078 0.00078 0.00452 D2 3.14094 0.00000 0.00000 -0.00030 -0.00030 3.14065 D3 -3.13966 0.00001 0.00000 0.00063 0.00063 -3.13902 D4 -0.00245 0.00000 0.00000 -0.00044 -0.00044 -0.00289 D5 0.00222 0.00000 0.00000 0.00034 0.00034 0.00256 D6 3.13885 -0.00001 0.00000 -0.00038 -0.00038 3.13847 D7 -3.13757 0.00000 0.00000 0.00048 0.00048 -3.13709 D8 -0.00093 0.00000 0.00000 -0.00023 -0.00023 -0.00117 D9 -0.00885 -0.00001 0.00000 -0.00179 -0.00179 -0.01064 D10 3.13188 -0.00003 0.00000 -0.00118 -0.00118 3.13070 D11 3.13710 0.00000 0.00000 -0.00072 -0.00072 3.13638 D12 -0.00535 -0.00002 0.00000 -0.00011 -0.00011 -0.00547 D13 0.00824 0.00001 0.00000 0.00173 0.00173 0.00997 D14 -3.12083 0.00001 0.00000 0.00306 0.00306 -3.11777 D15 -3.13246 0.00002 0.00000 0.00109 0.00109 -3.13136 D16 0.02167 0.00003 0.00000 0.00242 0.00242 0.02409 D17 -3.00626 0.00001 0.00000 0.02687 0.02687 -2.97939 D18 0.13556 0.00009 0.00000 0.02227 0.02227 0.15783 D19 0.13442 0.00000 0.00000 0.02751 0.02751 0.16193 D20 -3.00694 0.00007 0.00000 0.02291 0.02291 -2.98403 D21 -0.00255 0.00000 0.00000 -0.00067 -0.00067 -0.00322 D22 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D23 3.12659 -0.00001 0.00000 -0.00200 -0.00200 3.12459 D24 -0.00962 -0.00001 0.00000 -0.00132 -0.00132 -0.01095 D25 -0.00280 0.00000 0.00000 -0.00039 -0.00039 -0.00319 D26 -3.13944 0.00000 0.00000 0.00033 0.00033 -3.13911 D27 3.13339 0.00000 0.00000 -0.00106 -0.00106 3.13232 D28 -0.00325 0.00000 0.00000 -0.00035 -0.00035 -0.00360 D29 3.05234 0.00222 0.00000 0.03061 0.03066 3.08300 D30 0.09350 -0.00208 0.00000 -0.02309 -0.02313 0.07037 D31 -0.08948 0.00214 0.00000 0.03533 0.03538 -0.05411 D32 -3.04832 -0.00216 0.00000 -0.01837 -0.01841 -3.06673 D33 -1.94779 -0.00774 0.00000 0.00000 0.00000 -1.94779 D34 1.01380 -0.00343 0.00000 0.05345 0.05343 1.06723 D35 1.01519 -0.00343 0.00000 0.05284 0.05283 1.06801 D36 -2.30641 0.00088 0.00000 0.10629 0.10626 -2.20016 D37 3.05035 0.00223 0.00000 0.03073 0.03077 3.08112 D38 -0.09067 0.00215 0.00000 0.03455 0.03460 -0.05607 D39 0.09298 -0.00208 0.00000 -0.02359 -0.02364 0.06934 D40 -3.04803 -0.00216 0.00000 -0.01977 -0.01982 -3.06785 D41 0.13712 -0.00002 0.00000 0.01425 0.01425 0.15137 D42 -3.00307 0.00000 0.00000 0.01446 0.01446 -2.98862 D43 -3.00504 0.00006 0.00000 0.01052 0.01052 -2.99451 D44 0.13795 0.00008 0.00000 0.01073 0.01073 0.14869 D45 -3.13138 0.00002 0.00000 0.00089 0.00089 -3.13049 D46 0.02288 0.00002 0.00000 0.00134 0.00134 0.02422 D47 0.00883 0.00000 0.00000 0.00068 0.00068 0.00951 D48 -3.12010 0.00001 0.00000 0.00113 0.00113 -3.11896 D49 3.13086 -0.00002 0.00000 -0.00101 -0.00101 3.12985 D50 -0.00568 -0.00001 0.00000 0.00014 0.00014 -0.00555 D51 -0.00941 0.00000 0.00000 -0.00081 -0.00081 -0.01022 D52 3.13723 0.00000 0.00000 0.00033 0.00033 3.13757 D53 -0.00286 0.00000 0.00000 -0.00007 -0.00007 -0.00293 D54 -3.13874 0.00000 0.00000 0.00006 0.00006 -3.13868 D55 3.12614 0.00000 0.00000 -0.00052 -0.00052 3.12563 D56 -0.00974 0.00000 0.00000 -0.00039 -0.00039 -0.01013 D57 -0.00283 0.00000 0.00000 -0.00044 -0.00044 -0.00328 D58 -3.13935 0.00000 0.00000 -0.00005 -0.00005 -3.13940 D59 3.13302 0.00000 0.00000 -0.00056 -0.00056 3.13246 D60 -0.00350 0.00000 0.00000 -0.00017 -0.00017 -0.00367 D61 0.00228 0.00000 0.00000 0.00032 0.00032 0.00260 D62 -3.13773 0.00000 0.00000 0.00030 0.00030 -3.13744 D63 3.13880 0.00000 0.00000 -0.00008 -0.00008 3.13872 D64 -0.00122 0.00000 0.00000 -0.00010 -0.00010 -0.00131 D65 0.00398 0.00000 0.00000 0.00032 0.00032 0.00430 D66 3.14049 0.00000 0.00000 -0.00083 -0.00083 3.13965 D67 -3.13918 0.00000 0.00000 0.00034 0.00034 -3.13885 D68 -0.00267 -0.00001 0.00000 -0.00081 -0.00081 -0.00349 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.200446 0.001800 NO RMS Displacement 0.057253 0.001200 NO Predicted change in Energy=-1.099563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391144 0.909069 -0.037463 2 6 0 2.173936 1.125205 1.322360 3 6 0 1.278384 0.325822 2.055150 4 6 0 0.594851 -0.695617 1.368213 5 6 0 0.810257 -0.911943 0.010494 6 6 0 1.710769 -0.112691 -0.700477 7 1 0 1.874585 -0.283173 -1.761053 8 1 0 0.268813 -1.704990 -0.498901 9 1 0 -0.120889 -1.317766 1.897865 10 6 0 1.101529 0.592985 3.489195 11 6 0 0.433965 -0.159557 4.382369 12 6 0 0.366056 0.149269 5.826018 13 6 0 0.955456 -0.597005 6.777609 14 6 0 0.998890 -0.327307 8.221459 15 6 0 0.256793 0.697174 8.839896 16 6 0 0.346164 0.916672 10.211103 17 6 0 1.175820 0.117856 11.004136 18 6 0 1.912737 -0.906660 10.409339 19 6 0 1.821701 -1.125992 9.035761 20 1 0 2.400422 -1.925366 8.578331 21 1 0 2.558524 -1.537520 11.014578 22 1 0 1.241535 0.290866 12.074860 23 1 0 -0.238567 1.711971 10.666244 24 1 0 -0.405135 1.319624 8.244721 25 1 0 1.468531 -1.507719 6.466503 26 1 0 -0.093497 1.099472 6.101008 27 1 0 0.009969 -1.113393 4.065930 28 1 0 1.576840 1.507248 3.846446 29 1 0 2.708329 1.922971 1.833386 30 1 0 3.090766 1.540493 -0.578880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393920 0.000000 3 C 2.440787 1.406416 0.000000 4 C 2.788837 2.410602 1.407990 0.000000 5 C 2.411967 2.780392 2.435533 1.391617 0.000000 6 C 1.395168 2.416357 2.823603 2.421684 1.398286 7 H 2.158481 3.403025 3.910210 3.405898 2.160215 8 H 3.398605 3.867361 3.415641 2.147382 1.087000 9 H 3.874867 3.400813 2.164274 1.086225 2.143337 10 C 3.768332 2.475578 1.469401 2.532939 3.801448 11 C 4.950497 3.747234 2.522813 3.065678 4.452075 12 C 6.249694 4.950132 3.883678 4.542929 5.928220 13 C 7.125634 5.848969 4.822604 5.422298 6.775994 14 C 8.466214 7.147593 6.207098 6.875018 8.233913 15 C 9.132790 7.769942 6.871268 7.607903 8.991880 16 C 10.450603 9.077113 8.230292 8.992109 10.373603 17 C 11.136424 9.785079 8.951990 9.687635 11.047818 18 C 10.614208 9.315035 8.468405 9.139109 10.457124 19 C 9.316069 8.042917 7.150657 7.776996 9.084287 20 H 9.070061 7.874414 6.991331 7.533801 8.772883 21 H 11.320840 10.058682 9.240246 9.880139 11.159643 22 H 12.182452 10.825052 10.019839 10.771427 12.131845 23 H 11.051216 9.668125 8.852880 9.640770 11.024062 24 H 8.751131 7.389756 6.490968 7.235159 8.617399 25 H 6.999546 5.821691 4.781011 5.235970 6.516772 26 H 6.624991 5.289365 4.341607 5.108376 6.477415 27 H 5.157342 4.149849 2.779110 2.791827 4.138550 28 H 4.013185 2.621734 2.166468 3.458114 4.599419 29 H 2.151436 1.087729 2.155181 3.397083 3.868119 30 H 1.086876 2.151222 3.420273 3.875687 3.400371 6 7 8 9 10 6 C 0.000000 7 H 1.086610 0.000000 8 H 2.157611 2.488593 0.000000 9 H 3.399788 4.294180 2.458922 0.000000 10 C 4.292145 5.378697 4.677501 2.770850 0.000000 11 C 5.240969 6.311284 5.122737 2.796797 1.345259 12 C 6.668734 7.747665 6.591838 4.221338 2.489688 13 C 7.531721 8.593721 7.392340 5.048754 3.500154 14 C 8.952864 10.020945 8.858651 6.497904 4.822011 15 C 9.684454 10.768401 9.642803 7.238399 5.417973 16 C 11.044651 12.128818 11.026481 8.620950 6.771957 17 C 11.719100 12.790589 11.681835 9.309492 7.530312 18 C 11.139982 12.186412 11.060267 8.760698 7.127088 19 C 9.789455 10.829790 9.677627 7.400000 5.851318 20 H 9.479330 10.482183 9.326760 7.166227 5.824819 21 H 11.831794 12.855267 11.740145 9.504841 7.955707 22 H 12.790320 13.862279 12.768284 10.393033 8.592120 23 H 11.676115 12.762591 11.687323 9.277803 7.386340 24 H 9.302965 10.386607 9.276498 6.878896 5.041138 25 H 7.305504 8.328089 7.070720 4.840950 3.662241 26 H 7.140372 8.221743 7.180185 4.848731 2.916536 27 H 5.158756 6.174123 4.610278 2.181605 2.106147 28 H 4.828732 5.893921 5.559806 3.828832 1.090607 29 H 3.399928 4.299093 4.955088 4.302442 2.663150 30 H 2.156895 2.490460 4.301509 4.961717 4.626453 11 12 13 14 15 11 C 0.000000 12 C 1.477872 0.000000 13 C 2.490077 1.345304 0.000000 14 C 3.884056 2.523042 1.469465 0.000000 15 C 4.542568 3.065224 2.532994 1.408096 0.000000 16 C 5.927910 4.451772 3.801492 2.435615 1.391537 17 C 6.668966 5.241146 4.292216 2.823609 2.421602 18 C 6.250543 4.951165 3.768519 2.440816 2.788832 19 C 4.951148 3.748019 2.475775 1.406415 2.410651 20 H 4.958945 4.002247 2.663657 2.155328 3.397245 21 H 7.099206 5.879909 4.626695 3.420319 3.875702 22 H 7.747869 6.311461 5.378757 3.910207 3.405848 23 H 6.591054 5.122050 4.677451 3.415689 2.147263 24 H 4.220169 2.795459 2.770757 2.164304 1.086197 25 H 2.689141 2.090761 1.090611 2.166519 3.458736 26 H 2.194786 1.090730 2.106211 2.779446 2.790350 27 H 1.090738 2.195227 2.917842 4.343307 5.111734 28 H 2.090841 2.688644 3.661381 4.779159 5.228125 29 H 4.000871 4.957153 5.819637 6.985227 7.523549 30 H 5.879010 7.098046 7.952759 9.236373 9.871977 16 17 18 19 20 16 C 0.000000 17 C 1.398333 0.000000 18 C 2.412050 1.395158 0.000000 19 C 2.780488 2.416365 1.393955 0.000000 20 H 3.868216 3.399843 2.151322 1.087730 0.000000 21 H 3.400465 2.156908 1.086894 2.151273 2.471987 22 H 2.160304 1.086601 2.158366 3.402970 4.298885 23 H 1.086998 2.157745 3.398726 3.867456 4.955185 24 H 2.143240 3.399711 3.874847 3.400821 4.302604 25 H 4.599936 4.828901 4.013047 2.621361 2.345777 26 H 4.137584 5.159012 5.158610 4.151319 4.637500 27 H 6.480536 7.142400 6.625866 5.289778 5.170621 28 H 6.509394 7.302312 7.000810 5.824337 5.903547 29 H 8.762340 9.471519 9.065690 7.871245 7.771665 30 H 11.151041 11.826122 11.318889 10.057932 9.815461 21 22 23 24 25 21 H 0.000000 22 H 2.490312 0.000000 23 H 4.301656 2.488864 0.000000 24 H 4.961718 4.294162 2.458750 0.000000 25 H 4.676960 5.894074 5.560433 3.829694 0.000000 26 H 6.174958 6.174388 4.608425 2.177405 3.061202 27 H 7.413415 8.223847 7.183912 4.853265 2.836485 28 H 7.849613 8.324591 7.060259 4.827862 3.995804 29 H 9.812834 10.473922 9.313866 7.152824 5.896821 30 H 12.006902 12.849061 11.728882 9.493474 7.846060 26 27 28 29 30 26 H 0.000000 27 H 3.008158 0.000000 28 H 2.835376 3.061212 0.000000 29 H 5.171167 4.635181 2.346380 0.000000 30 H 7.413159 6.173223 4.677241 2.472160 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3112635 0.1451956 0.1442270 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1680098603 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004560 -0.000126 0.000358 Rot= 1.000000 0.000028 -0.000023 0.000094 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102958929 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001992 0.000012230 0.000026069 2 6 0.000016622 -0.000002130 -0.000016537 3 6 0.000023574 0.000001165 0.000024031 4 6 -0.000000011 -0.000015300 -0.000071749 5 6 -0.000011626 -0.000010282 0.000022712 6 6 -0.000003927 -0.000009946 -0.000001914 7 1 -0.000001796 0.000003101 0.000012275 8 1 -0.000016415 0.000000696 0.000008421 9 1 -0.000003186 -0.000007989 -0.000002189 10 6 -0.004721312 0.003206862 -0.000955784 11 6 0.004781899 -0.006285143 0.001698890 12 6 0.004874744 0.006329363 -0.001210102 13 6 -0.004749400 -0.003261792 0.000525905 14 6 0.000008131 0.000047072 -0.000023717 15 6 -0.000005100 -0.000009243 0.000039648 16 6 0.000011466 0.000022575 -0.000006302 17 6 0.000018640 -0.000029228 -0.000008872 18 6 -0.000021646 -0.000007922 -0.000033700 19 6 0.000026214 0.000001505 0.000014543 20 1 -0.000013478 -0.000012098 -0.000008380 21 1 -0.000003097 -0.000003736 -0.000007173 22 1 -0.000011594 0.000008476 -0.000003128 23 1 0.000004596 -0.000000900 0.000005736 24 1 0.000006735 -0.000003032 -0.000007108 25 1 -0.000020813 -0.000004871 0.000001794 26 1 -0.000097899 -0.000016287 -0.000080531 27 1 -0.000109341 0.000011909 0.000072169 28 1 -0.000004593 0.000012344 -0.000002730 29 1 0.000012463 0.000011614 -0.000017823 30 1 0.000008156 0.000010987 0.000005546 ------------------------------------------------------------------- Cartesian Forces: Max 0.006329363 RMS 0.001481589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006029643 RMS 0.000707829 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-04 DEPred=-1.10D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 9.9379D-01 4.8726D-01 Trust test= 9.92D-01 RLast= 1.62D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00154 0.00820 0.01726 0.01816 Eigenvalues --- 0.01963 0.02044 0.02067 0.02089 0.02099 Eigenvalues --- 0.02145 0.02163 0.02167 0.02231 0.02327 Eigenvalues --- 0.02363 0.02464 0.02475 0.02563 0.02595 Eigenvalues --- 0.02627 0.02727 0.02763 0.02793 0.02851 Eigenvalues --- 0.03026 0.11946 0.11971 0.12194 0.12465 Eigenvalues --- 0.13172 0.13327 0.14202 0.14756 0.14905 Eigenvalues --- 0.15244 0.15641 0.15861 0.15981 0.16028 Eigenvalues --- 0.16738 0.18091 0.19509 0.20515 0.20808 Eigenvalues --- 0.21987 0.22250 0.22446 0.22948 0.23232 Eigenvalues --- 0.23780 0.25207 0.33159 0.33507 0.33918 Eigenvalues --- 0.34796 0.34916 0.35004 0.35079 0.35107 Eigenvalues --- 0.35142 0.35183 0.35202 0.35215 0.35226 Eigenvalues --- 0.35326 0.35374 0.35445 0.35901 0.37983 Eigenvalues --- 0.38383 0.41763 0.42219 0.42556 0.42920 Eigenvalues --- 0.44546 0.45674 0.46427 0.48124 0.48865 Eigenvalues --- 0.48996 0.57407 0.578791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.63726010D-06 EMin= 9.45877242D-04 Quartic linear search produced a step of 0.02732. Iteration 1 RMS(Cart)= 0.01614344 RMS(Int)= 0.00007245 Iteration 2 RMS(Cart)= 0.00011971 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00003 0.00000 -0.00006 -0.00006 2.63407 R2 2.63649 0.00002 0.00000 0.00000 0.00000 2.63648 R3 2.05390 0.00001 0.00000 0.00002 0.00002 2.05392 R4 2.65774 0.00002 -0.00001 0.00009 0.00008 2.65782 R5 2.05551 0.00001 0.00000 0.00002 0.00002 2.05553 R6 2.66072 0.00004 -0.00002 0.00016 0.00015 2.66086 R7 2.77677 0.00002 0.00004 -0.00006 -0.00002 2.77674 R8 2.62977 -0.00004 0.00001 -0.00015 -0.00014 2.62963 R9 2.05267 0.00001 0.00000 0.00000 0.00000 2.05266 R10 2.64238 0.00001 -0.00001 0.00007 0.00006 2.64244 R11 2.05413 0.00000 0.00000 0.00001 0.00001 2.05414 R12 2.05340 -0.00001 0.00000 -0.00004 -0.00004 2.05336 R13 2.54217 0.00011 -0.00005 0.00014 0.00009 2.54226 R14 2.06095 0.00001 0.00000 0.00003 0.00003 2.06098 R15 2.79277 -0.00014 0.00017 -0.00025 -0.00008 2.79269 R16 2.06120 0.00001 0.00001 0.00003 0.00004 2.06124 R17 2.54226 0.00006 -0.00005 0.00004 0.00000 2.54225 R18 2.06118 0.00001 0.00000 0.00002 0.00002 2.06120 R19 2.77689 -0.00003 0.00004 -0.00012 -0.00008 2.77680 R20 2.06096 -0.00001 0.00000 -0.00002 -0.00002 2.06094 R21 2.66092 0.00000 -0.00001 0.00005 0.00004 2.66095 R22 2.65774 -0.00001 -0.00001 -0.00002 -0.00003 2.65771 R23 2.62962 -0.00001 0.00001 -0.00008 -0.00008 2.62955 R24 2.05262 0.00000 0.00000 -0.00001 -0.00001 2.05261 R25 2.64247 0.00000 0.00000 0.00002 0.00002 2.64248 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63647 0.00000 0.00000 -0.00004 -0.00004 2.63642 R28 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R29 2.63419 -0.00004 0.00000 -0.00005 -0.00005 2.63414 R30 2.05393 0.00000 0.00000 -0.00002 -0.00002 2.05391 R31 2.05551 0.00000 0.00000 0.00002 0.00002 2.05553 A1 2.09574 0.00000 0.00000 -0.00002 -0.00002 2.09572 A2 2.08999 -0.00001 0.00000 -0.00011 -0.00011 2.08988 A3 2.09746 0.00001 0.00000 0.00013 0.00012 2.09758 A4 2.11692 0.00000 0.00000 0.00012 0.00012 2.11704 A5 2.08919 -0.00002 0.00000 -0.00020 -0.00020 2.08899 A6 2.07706 0.00003 0.00000 0.00008 0.00009 2.07715 A7 2.05699 -0.00001 0.00001 -0.00019 -0.00019 2.05680 A8 2.07350 -0.00001 0.00001 -0.00029 -0.00028 2.07321 A9 2.15270 0.00002 -0.00001 0.00049 0.00047 2.15317 A10 2.11020 0.00001 0.00000 0.00011 0.00011 2.11031 A11 2.09152 0.00000 0.00000 0.00025 0.00025 2.09176 A12 2.08138 -0.00001 0.00000 -0.00034 -0.00034 2.08104 A13 2.10239 -0.00001 0.00000 0.00000 0.00000 2.10239 A14 2.08693 -0.00001 0.00000 -0.00010 -0.00010 2.08683 A15 2.09385 0.00002 0.00000 0.00010 0.00010 2.09396 A16 2.08408 0.00001 0.00000 -0.00001 -0.00002 2.08407 A17 2.10043 -0.00001 0.00000 0.00002 0.00002 2.10045 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22180 0.00003 -0.00003 0.00086 0.00083 2.22262 A20 2.00386 -0.00002 0.00002 -0.00040 -0.00038 2.00348 A21 2.05752 -0.00001 0.00002 -0.00046 -0.00044 2.05708 A22 2.15853 0.00014 0.00005 0.00019 0.00023 2.15875 A23 2.08228 0.00040 0.00012 0.00091 0.00102 2.08330 A24 2.03563 -0.00022 0.00002 -0.00093 -0.00093 2.03470 A25 2.15905 0.00009 0.00004 -0.00018 -0.00016 2.15890 A26 2.03497 -0.00019 0.00002 -0.00064 -0.00063 2.03433 A27 2.08233 0.00043 0.00013 0.00103 0.00114 2.08347 A28 2.22201 0.00005 -0.00001 0.00085 0.00083 2.22284 A29 2.05732 -0.00003 0.00001 -0.00042 -0.00041 2.05691 A30 2.00385 -0.00002 0.00001 -0.00043 -0.00042 2.00343 A31 2.15256 0.00006 -0.00001 0.00059 0.00058 2.15314 A32 2.07369 -0.00007 0.00000 -0.00051 -0.00051 2.07318 A33 2.05693 0.00001 0.00001 -0.00008 -0.00007 2.05686 A34 2.11029 -0.00001 0.00000 0.00004 0.00004 2.11032 A35 2.09145 -0.00001 0.00000 0.00011 0.00010 2.09155 A36 2.08138 0.00001 0.00001 -0.00013 -0.00013 2.08125 A37 2.10231 -0.00001 0.00000 0.00000 0.00000 2.10231 A38 2.08685 0.00001 0.00000 0.00002 0.00002 2.08688 A39 2.09401 0.00000 0.00000 -0.00002 -0.00002 2.09399 A40 2.08415 0.00001 0.00000 -0.00001 -0.00001 2.08415 A41 2.09875 -0.00002 0.00000 -0.00008 -0.00008 2.09867 A42 2.10027 0.00001 0.00000 0.00010 0.00009 2.10036 A43 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A44 2.09747 0.00000 0.00000 0.00007 0.00007 2.09753 A45 2.09000 -0.00001 0.00000 -0.00006 -0.00006 2.08994 A46 2.11692 0.00000 0.00000 0.00006 0.00006 2.11698 A47 2.07730 -0.00001 0.00000 -0.00005 -0.00004 2.07725 A48 2.08895 0.00001 0.00000 -0.00001 -0.00001 2.08894 D1 0.00452 0.00000 0.00002 -0.00053 -0.00051 0.00400 D2 3.14065 0.00000 -0.00001 0.00013 0.00012 3.14077 D3 -3.13902 0.00000 0.00002 -0.00041 -0.00039 -3.13941 D4 -0.00289 0.00000 -0.00001 0.00025 0.00024 -0.00265 D5 0.00256 0.00000 0.00001 -0.00017 -0.00016 0.00240 D6 3.13847 0.00000 -0.00001 0.00034 0.00033 3.13880 D7 -3.13709 0.00000 0.00001 -0.00029 -0.00028 -3.13737 D8 -0.00117 0.00000 -0.00001 0.00021 0.00021 -0.00096 D9 -0.01064 0.00000 -0.00005 0.00110 0.00106 -0.00958 D10 3.13070 0.00000 -0.00003 0.00055 0.00052 3.13122 D11 3.13638 0.00000 -0.00002 0.00045 0.00043 3.13681 D12 -0.00547 -0.00001 0.00000 -0.00010 -0.00010 -0.00557 D13 0.00997 0.00000 0.00005 -0.00100 -0.00096 0.00901 D14 -3.11777 0.00000 0.00008 -0.00236 -0.00228 -3.12004 D15 -3.13136 0.00001 0.00003 -0.00042 -0.00039 -3.13176 D16 0.02409 0.00000 0.00007 -0.00178 -0.00172 0.02237 D17 -2.97939 0.00000 0.00073 -0.01617 -0.01543 -2.99483 D18 0.15783 -0.00002 0.00061 -0.01556 -0.01495 0.14288 D19 0.16193 0.00000 0.00075 -0.01675 -0.01600 0.14593 D20 -2.98403 -0.00002 0.00063 -0.01614 -0.01552 -2.99955 D21 -0.00322 0.00000 -0.00002 0.00034 0.00032 -0.00290 D22 -3.13876 0.00000 0.00000 -0.00023 -0.00023 -3.13899 D23 3.12459 0.00000 -0.00005 0.00169 0.00164 3.12623 D24 -0.01095 0.00001 -0.00004 0.00113 0.00109 -0.00986 D25 -0.00319 0.00000 -0.00001 0.00026 0.00025 -0.00294 D26 -3.13911 0.00000 0.00001 -0.00024 -0.00023 -3.13935 D27 3.13232 0.00000 -0.00003 0.00083 0.00080 3.13312 D28 -0.00360 0.00000 -0.00001 0.00032 0.00031 -0.00329 D29 3.08300 0.00147 0.00084 -0.00138 -0.00054 3.08246 D30 0.07037 -0.00156 -0.00063 -0.00293 -0.00356 0.06681 D31 -0.05411 0.00149 0.00097 -0.00200 -0.00104 -0.05514 D32 -3.06673 -0.00155 -0.00050 -0.00356 -0.00406 -3.07079 D33 -1.94779 -0.00603 0.00000 0.00000 0.00000 -1.94779 D34 1.06723 -0.00302 0.00146 0.00194 0.00340 1.07063 D35 1.06801 -0.00303 0.00144 0.00164 0.00308 1.07109 D36 -2.20016 -0.00002 0.00290 0.00358 0.00648 -2.19368 D37 3.08112 0.00149 0.00084 -0.00072 0.00012 3.08124 D38 -0.05607 0.00150 0.00095 -0.00138 -0.00044 -0.05650 D39 0.06934 -0.00156 -0.00065 -0.00260 -0.00325 0.06610 D40 -3.06785 -0.00155 -0.00054 -0.00326 -0.00380 -3.07165 D41 0.15137 0.00000 0.00039 -0.01325 -0.01286 0.13851 D42 -2.98862 -0.00001 0.00039 -0.01327 -0.01287 -3.00149 D43 -2.99451 -0.00001 0.00029 -0.01261 -0.01232 -3.00683 D44 0.14869 -0.00001 0.00029 -0.01262 -0.01233 0.13636 D45 -3.13049 0.00000 0.00002 -0.00065 -0.00063 -3.13111 D46 0.02422 0.00000 0.00004 -0.00171 -0.00168 0.02254 D47 0.00951 0.00000 0.00002 -0.00064 -0.00062 0.00889 D48 -3.11896 0.00000 0.00003 -0.00170 -0.00167 -3.12063 D49 3.12985 0.00001 -0.00003 0.00097 0.00094 3.13079 D50 -0.00555 0.00000 0.00000 -0.00003 -0.00003 -0.00557 D51 -0.01022 0.00000 -0.00002 0.00096 0.00093 -0.00929 D52 3.13757 -0.00001 0.00001 -0.00004 -0.00003 3.13753 D53 -0.00293 -0.00001 0.00000 -0.00006 -0.00006 -0.00299 D54 -3.13868 0.00000 0.00000 -0.00029 -0.00029 -3.13898 D55 3.12563 0.00000 -0.00001 0.00100 0.00098 3.12661 D56 -0.01013 0.00000 -0.00001 0.00076 0.00075 -0.00938 D57 -0.00328 0.00001 -0.00001 0.00046 0.00045 -0.00282 D58 -3.13940 0.00001 0.00000 0.00004 0.00003 -3.13937 D59 3.13246 0.00000 -0.00002 0.00070 0.00068 3.13314 D60 -0.00367 0.00000 0.00000 0.00027 0.00027 -0.00340 D61 0.00260 0.00000 0.00001 -0.00015 -0.00014 0.00246 D62 -3.13744 0.00000 0.00001 -0.00027 -0.00026 -3.13770 D63 3.13872 0.00000 0.00000 0.00028 0.00028 3.13900 D64 -0.00131 0.00000 0.00000 0.00016 0.00016 -0.00116 D65 0.00430 -0.00001 0.00001 -0.00057 -0.00056 0.00373 D66 3.13965 0.00000 -0.00002 0.00043 0.00041 3.14006 D67 -3.13885 0.00000 0.00001 -0.00045 -0.00045 -3.13929 D68 -0.00349 0.00001 -0.00002 0.00055 0.00053 -0.00296 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.049132 0.001800 NO RMS Displacement 0.016149 0.001200 NO Predicted change in Energy=-1.404421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378271 0.920654 -0.041454 2 6 0 2.161151 1.135863 1.318499 3 6 0 1.278728 0.325097 2.054784 4 6 0 0.609176 -0.707893 1.371202 5 6 0 0.824550 -0.923417 0.013427 6 6 0 1.711396 -0.112111 -0.701122 7 1 0 1.875380 -0.282179 -1.761719 8 1 0 0.294099 -1.725703 -0.493069 9 1 0 -0.094890 -1.340848 1.903688 10 6 0 1.101283 0.592893 3.488625 11 6 0 0.432948 -0.158171 4.382538 12 6 0 0.365483 0.151587 5.825963 13 6 0 0.954134 -0.594939 6.777817 14 6 0 0.998617 -0.325726 8.221680 15 6 0 0.269919 0.708788 8.839391 16 6 0 0.359683 0.926116 10.210877 17 6 0 1.176301 0.115049 11.005023 18 6 0 1.900128 -0.919125 10.410919 19 6 0 1.808972 -1.136011 9.036988 20 1 0 2.377181 -1.943240 8.580157 21 1 0 2.535867 -1.559387 11.016905 22 1 0 1.242269 0.286471 12.075983 23 1 0 -0.214384 1.729511 10.665379 24 1 0 -0.381217 1.341646 8.243297 25 1 0 1.465615 -1.506528 6.466690 26 1 0 -0.096018 1.101154 6.099928 27 1 0 0.004899 -1.110595 4.067234 28 1 0 1.576770 1.507292 3.845331 29 1 0 2.685001 1.942385 1.826715 30 1 0 3.067367 1.561366 -0.585476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393890 0.000000 3 C 2.440880 1.406459 0.000000 4 C 2.788810 2.410569 1.408067 0.000000 5 C 2.411982 2.780351 2.435611 1.391542 0.000000 6 C 1.395166 2.416317 2.823715 2.421646 1.398318 7 H 2.158476 3.402977 3.910303 3.405833 2.160226 8 H 3.398666 3.867328 3.415674 2.147258 1.087005 9 H 3.874853 3.400921 2.164492 1.086223 2.143059 10 C 3.768234 2.475396 1.469389 2.533317 3.801681 11 C 4.951752 3.748272 2.523358 3.066170 4.452874 12 C 6.250549 4.950803 3.884059 4.543455 5.928908 13 C 7.129350 5.852924 4.822745 5.418785 6.773600 14 C 8.469728 7.151339 6.207467 6.872174 8.231826 15 C 9.130139 7.766786 6.869921 7.608937 8.992739 16 C 10.449164 9.075444 8.229686 8.992891 10.374241 17 C 11.140843 9.789828 8.953290 9.685524 11.046145 18 C 10.623818 9.325407 8.471082 9.133875 10.452977 19 C 9.325882 8.053603 7.153124 7.770912 9.079589 20 H 9.084826 7.890451 6.995173 7.524690 8.765818 21 H 11.334140 10.072927 9.243987 9.873032 11.153904 22 H 12.187082 10.830018 10.021340 10.769490 12.130275 23 H 11.045921 9.662285 8.851221 9.643698 11.026399 24 H 8.742374 7.379621 6.487410 7.239280 8.620623 25 H 7.005718 5.828368 4.780658 5.228317 6.511189 26 H 6.623538 5.287540 4.342279 5.111830 6.480110 27 H 5.161412 4.153497 2.780972 2.792115 4.140074 28 H 4.011689 2.619989 2.166212 3.458988 4.599747 29 H 2.151296 1.087741 2.155282 3.397134 3.868089 30 H 1.086888 2.151139 3.420315 3.875671 3.400449 6 7 8 9 10 6 C 0.000000 7 H 1.086591 0.000000 8 H 2.157705 2.488711 0.000000 9 H 3.399631 4.293943 2.458428 0.000000 10 C 4.292231 5.378763 4.677747 2.771679 0.000000 11 C 5.242151 6.312518 5.123278 2.796791 1.345306 12 C 6.669622 7.748604 6.592380 4.221795 2.489839 13 C 7.532668 8.594777 7.387831 5.041226 3.500197 14 C 8.953775 10.021920 8.854555 6.491784 4.822470 15 C 9.683652 10.767686 9.644799 7.241414 5.416207 16 C 11.044310 12.128495 11.027734 8.622944 6.771240 17 C 11.720570 12.792037 11.677875 9.304293 7.531945 18 C 11.142906 12.189317 11.051102 8.748196 7.130393 19 C 9.792277 10.832614 9.667708 7.385840 5.854423 20 H 9.483588 10.486436 9.311820 7.144876 5.829544 21 H 11.835815 12.859267 11.727433 9.487854 7.960235 22 H 12.791926 13.863845 12.764362 10.388058 8.593980 23 H 11.674654 12.761143 11.692220 9.284859 7.384353 24 H 9.300272 10.384093 9.283791 6.889732 5.036401 25 H 7.306322 8.329085 7.061072 4.825310 3.661854 26 H 7.140941 8.222258 7.184074 4.855081 2.917321 27 H 5.162007 6.177513 4.610679 2.178051 2.106825 28 H 4.828129 5.893250 5.560505 3.830970 1.090621 29 H 3.399827 4.298957 4.955066 4.302713 2.662938 30 H 2.156979 2.490590 4.301671 4.961718 4.626200 11 12 13 14 15 11 C 0.000000 12 C 1.477828 0.000000 13 C 2.489932 1.345301 0.000000 14 C 3.884208 2.523519 1.469421 0.000000 15 C 4.543317 3.066000 2.533366 1.408115 0.000000 16 C 5.928793 4.452797 3.801695 2.435621 1.391497 17 C 6.669672 5.242273 4.292169 2.823624 2.421573 18 C 6.250844 4.952109 3.768214 2.440822 2.788796 19 C 4.951113 3.748633 2.475351 1.406401 2.410605 20 H 4.958479 4.002601 2.662970 2.155295 3.397207 21 H 7.099331 5.880806 4.626220 3.420283 3.875656 22 H 7.748665 6.312662 5.378706 3.910218 3.405781 23 H 6.592152 5.123088 4.677781 3.415704 2.147244 24 H 4.221110 2.795944 2.771490 2.164380 1.086193 25 H 2.688523 2.090494 1.090600 2.166188 3.459339 26 H 2.194341 1.090742 2.106913 2.781375 2.791508 27 H 1.090759 2.194596 2.917911 4.343146 5.114086 28 H 2.090619 2.688504 3.661492 4.779817 5.223610 29 H 4.002038 4.957934 5.826433 6.991695 7.518777 30 H 5.880317 7.098887 7.958233 9.241582 9.868167 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.412032 1.395134 0.000000 19 C 2.780435 2.416316 1.393928 0.000000 20 H 3.868172 3.399800 2.151298 1.087739 0.000000 21 H 3.400468 2.156918 1.086885 2.151207 2.471895 22 H 2.160260 1.086597 2.158397 3.402954 4.298888 23 H 1.087000 2.157742 3.398703 3.867407 4.955145 24 H 2.143122 3.399638 3.874817 3.400832 4.302640 25 H 4.599976 4.828010 4.011333 2.619468 2.342736 26 H 4.139832 5.162476 5.162438 4.154542 4.640753 27 H 6.482162 7.141940 6.623511 5.287134 5.165994 28 H 6.506861 7.304786 7.007068 5.830460 5.913155 29 H 8.759800 9.479276 9.082556 7.888725 7.797552 30 H 11.148827 11.832482 11.332960 10.072299 9.837044 21 22 23 24 25 21 H 0.000000 22 H 2.490429 0.000000 23 H 4.301663 2.488776 0.000000 24 H 4.961681 4.294017 2.458608 0.000000 25 H 4.674686 5.893123 5.560875 3.831347 0.000000 26 H 6.179155 6.178022 4.610009 2.175593 3.061571 27 H 7.409800 8.223317 7.186780 4.858197 2.836872 28 H 7.858489 8.327420 7.054832 4.816975 3.995872 29 H 9.835865 10.481938 9.304500 7.136883 5.908576 30 H 12.026505 12.855695 11.720917 9.480940 7.855611 26 27 28 29 30 26 H 0.000000 27 H 3.005639 0.000000 28 H 2.836613 3.061593 0.000000 29 H 5.167406 4.639349 2.343564 0.000000 30 H 7.410359 6.177846 4.675132 2.471850 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3119891 0.1452627 0.1440932 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1354342205 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000334 0.000208 -0.000031 Rot= 1.000000 -0.000002 0.000007 0.000011 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102959892 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000202 -0.000006739 -0.000009361 2 6 -0.000000036 0.000001473 0.000026727 3 6 0.000005336 0.000001756 -0.000025678 4 6 -0.000007246 -0.000007760 -0.000015618 5 6 -0.000003942 0.000002993 0.000004049 6 6 -0.000000805 0.000004811 0.000005622 7 1 0.000000717 0.000001466 -0.000001688 8 1 -0.000006110 0.000006006 -0.000002144 9 1 -0.000001181 0.000010885 0.000006856 10 6 -0.004698236 0.003117313 -0.000857702 11 6 0.004671176 -0.006260596 0.001571260 12 6 0.004753498 0.006302474 -0.001149729 13 6 -0.004730230 -0.003151675 0.000465028 14 6 -0.000011473 0.000003300 -0.000011927 15 6 0.000004539 -0.000000630 -0.000000321 16 6 -0.000000047 0.000003528 -0.000003251 17 6 0.000011352 -0.000007425 0.000002896 18 6 -0.000005208 -0.000003234 -0.000011316 19 6 0.000004321 -0.000014969 0.000019107 20 1 -0.000002576 0.000002518 -0.000004817 21 1 -0.000000003 -0.000002978 0.000003527 22 1 -0.000003767 0.000003234 -0.000000263 23 1 0.000003416 -0.000001472 0.000002266 24 1 0.000004149 0.000003581 -0.000003950 25 1 0.000000822 -0.000000695 -0.000004424 26 1 0.000001666 0.000009202 -0.000008219 27 1 -0.000000735 -0.000004880 0.000011881 28 1 0.000005322 -0.000003532 -0.000006394 29 1 0.000003204 -0.000003281 0.000000508 30 1 0.000001875 -0.000004672 -0.000002926 ------------------------------------------------------------------- Cartesian Forces: Max 0.006302474 RMS 0.001461270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005956023 RMS 0.000698842 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.63D-07 DEPred=-1.40D-06 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 9.9379D-01 1.2540D-01 Trust test= 6.86D-01 RLast= 4.18D-02 DXMaxT set to 5.91D-01 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00153 0.00771 0.01728 0.01817 Eigenvalues --- 0.01966 0.02044 0.02067 0.02088 0.02099 Eigenvalues --- 0.02148 0.02165 0.02167 0.02231 0.02328 Eigenvalues --- 0.02364 0.02465 0.02490 0.02563 0.02598 Eigenvalues --- 0.02630 0.02727 0.02766 0.02812 0.02865 Eigenvalues --- 0.03027 0.11863 0.11969 0.12154 0.12458 Eigenvalues --- 0.13137 0.13344 0.14161 0.14733 0.14900 Eigenvalues --- 0.15234 0.15637 0.15861 0.15981 0.16028 Eigenvalues --- 0.16800 0.17967 0.19464 0.20514 0.20809 Eigenvalues --- 0.21987 0.22253 0.22458 0.22952 0.23234 Eigenvalues --- 0.23740 0.25310 0.33000 0.33509 0.33918 Eigenvalues --- 0.34797 0.34916 0.34995 0.35079 0.35107 Eigenvalues --- 0.35142 0.35183 0.35201 0.35214 0.35228 Eigenvalues --- 0.35326 0.35372 0.35434 0.35879 0.37771 Eigenvalues --- 0.38421 0.41745 0.42219 0.42555 0.42936 Eigenvalues --- 0.44541 0.45673 0.46420 0.48143 0.48835 Eigenvalues --- 0.48997 0.57407 0.578681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.29133048D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78409 0.21591 Iteration 1 RMS(Cart)= 0.00563117 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00001 0.00001 0.00000 0.00002 2.63409 R2 2.63648 -0.00001 0.00000 0.00001 0.00001 2.63649 R3 2.05392 0.00000 0.00000 0.00001 0.00000 2.05392 R4 2.65782 -0.00001 -0.00002 -0.00001 -0.00003 2.65779 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66086 0.00000 -0.00003 0.00002 -0.00001 2.66085 R7 2.77674 0.00001 0.00000 0.00003 0.00004 2.77678 R8 2.62963 0.00000 0.00003 -0.00003 0.00000 2.62964 R9 2.05266 0.00000 0.00000 0.00001 0.00001 2.05267 R10 2.64244 0.00000 -0.00001 0.00001 -0.00001 2.64243 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05336 0.00000 0.00001 0.00000 0.00000 2.05336 R13 2.54226 -0.00001 -0.00002 0.00001 -0.00001 2.54225 R14 2.06098 0.00000 -0.00001 0.00000 -0.00001 2.06097 R15 2.79269 -0.00003 0.00002 -0.00009 -0.00008 2.79262 R16 2.06124 0.00000 -0.00001 0.00003 0.00002 2.06126 R17 2.54225 0.00000 0.00000 0.00001 0.00001 2.54226 R18 2.06120 0.00000 0.00000 0.00002 0.00001 2.06122 R19 2.77680 -0.00001 0.00002 -0.00004 -0.00002 2.77678 R20 2.06094 0.00000 0.00000 0.00000 0.00000 2.06094 R21 2.66095 -0.00001 -0.00001 -0.00001 -0.00002 2.66093 R22 2.65771 0.00001 0.00001 0.00003 0.00003 2.65774 R23 2.62955 0.00000 0.00002 -0.00001 0.00000 2.62955 R24 2.05261 0.00000 0.00000 0.00001 0.00001 2.05261 R25 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63642 0.00000 0.00001 0.00000 0.00001 2.63644 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63414 0.00000 0.00001 -0.00003 -0.00002 2.63412 R30 2.05391 0.00000 0.00000 0.00000 0.00001 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A2 2.08988 0.00000 0.00002 0.00000 0.00002 2.08991 A3 2.09758 0.00000 -0.00003 -0.00001 -0.00003 2.09755 A4 2.11704 -0.00001 -0.00003 -0.00005 -0.00008 2.11696 A5 2.08899 0.00000 0.00004 -0.00001 0.00003 2.08902 A6 2.07715 0.00000 -0.00002 0.00006 0.00004 2.07719 A7 2.05680 0.00001 0.00004 0.00005 0.00009 2.05689 A8 2.07321 -0.00002 0.00006 0.00001 0.00007 2.07329 A9 2.15317 0.00001 -0.00010 -0.00006 -0.00016 2.15301 A10 2.11031 0.00000 -0.00002 0.00000 -0.00003 2.11029 A11 2.09176 -0.00001 -0.00005 -0.00009 -0.00014 2.09162 A12 2.08104 0.00001 0.00007 0.00009 0.00016 2.08121 A13 2.10239 0.00000 0.00000 -0.00004 -0.00004 2.10235 A14 2.08683 0.00000 0.00002 0.00002 0.00004 2.08687 A15 2.09396 0.00000 -0.00002 0.00002 -0.00001 2.09395 A16 2.08407 0.00000 0.00000 0.00003 0.00004 2.08410 A17 2.10045 0.00000 0.00000 -0.00004 -0.00004 2.10041 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22262 0.00002 -0.00018 -0.00001 -0.00019 2.22243 A20 2.00348 -0.00001 0.00008 0.00000 0.00008 2.00356 A21 2.05708 0.00000 0.00010 0.00001 0.00010 2.05718 A22 2.15875 0.00008 -0.00005 0.00005 0.00000 2.15875 A23 2.08330 0.00033 -0.00022 0.00020 -0.00002 2.08328 A24 2.03470 -0.00010 0.00020 -0.00018 0.00002 2.03472 A25 2.15890 0.00011 0.00003 0.00009 0.00012 2.15902 A26 2.03433 -0.00011 0.00014 -0.00023 -0.00009 2.03424 A27 2.08347 0.00031 -0.00025 0.00023 -0.00002 2.08345 A28 2.22284 -0.00002 -0.00018 -0.00002 -0.00020 2.22264 A29 2.05691 0.00001 0.00009 -0.00003 0.00006 2.05697 A30 2.00343 0.00001 0.00009 0.00005 0.00014 2.00357 A31 2.15314 -0.00002 -0.00012 0.00000 -0.00012 2.15302 A32 2.07318 0.00002 0.00011 -0.00003 0.00008 2.07327 A33 2.05686 0.00000 0.00001 0.00002 0.00004 2.05690 A34 2.11032 0.00000 -0.00001 -0.00001 -0.00002 2.11031 A35 2.09155 0.00000 -0.00002 -0.00006 -0.00008 2.09147 A36 2.08125 0.00000 0.00003 0.00007 0.00010 2.08135 A37 2.10231 0.00000 0.00000 -0.00001 -0.00001 2.10229 A38 2.08688 0.00000 -0.00001 0.00004 0.00004 2.08692 A39 2.09399 0.00000 0.00000 -0.00003 -0.00003 2.09396 A40 2.08415 0.00000 0.00000 0.00002 0.00002 2.08417 A41 2.09867 -0.00001 0.00002 -0.00009 -0.00007 2.09860 A42 2.10036 0.00001 -0.00002 0.00007 0.00005 2.10041 A43 2.09571 0.00000 0.00000 -0.00001 0.00000 2.09571 A44 2.09753 0.00000 -0.00001 -0.00001 -0.00003 2.09750 A45 2.08994 0.00000 0.00001 0.00002 0.00003 2.08998 A46 2.11698 0.00000 -0.00001 -0.00001 -0.00003 2.11695 A47 2.07725 0.00000 0.00001 -0.00004 -0.00003 2.07723 A48 2.08894 0.00001 0.00000 0.00005 0.00005 2.08899 D1 0.00400 0.00000 0.00011 0.00010 0.00021 0.00422 D2 3.14077 0.00000 -0.00003 0.00003 0.00001 3.14077 D3 -3.13941 0.00000 0.00008 0.00004 0.00013 -3.13928 D4 -0.00265 0.00000 -0.00005 -0.00003 -0.00008 -0.00273 D5 0.00240 0.00000 0.00003 0.00005 0.00008 0.00248 D6 3.13880 0.00000 -0.00007 -0.00006 -0.00013 3.13867 D7 -3.13737 0.00000 0.00006 0.00011 0.00017 -3.13720 D8 -0.00096 0.00000 -0.00004 0.00000 -0.00004 -0.00100 D9 -0.00958 0.00000 -0.00023 -0.00021 -0.00044 -0.01002 D10 3.13122 0.00000 -0.00011 -0.00011 -0.00023 3.13100 D11 3.13681 0.00000 -0.00009 -0.00014 -0.00023 3.13658 D12 -0.00557 0.00000 0.00002 -0.00004 -0.00002 -0.00559 D13 0.00901 0.00000 0.00021 0.00017 0.00037 0.00938 D14 -3.12004 0.00000 0.00049 0.00039 0.00088 -3.11916 D15 -3.13176 0.00000 0.00009 0.00007 0.00015 -3.13160 D16 0.02237 0.00000 0.00037 0.00029 0.00066 0.02304 D17 -2.99483 0.00001 0.00333 0.00318 0.00651 -2.98831 D18 0.14288 0.00001 0.00323 0.00269 0.00592 0.14879 D19 0.14593 0.00001 0.00345 0.00328 0.00674 0.15267 D20 -2.99955 0.00001 0.00335 0.00279 0.00614 -2.99341 D21 -0.00290 0.00000 -0.00007 -0.00002 -0.00009 -0.00299 D22 -3.13899 0.00000 0.00005 0.00013 0.00018 -3.13881 D23 3.12623 0.00000 -0.00035 -0.00024 -0.00059 3.12563 D24 -0.00986 0.00000 -0.00024 -0.00009 -0.00033 -0.01018 D25 -0.00294 0.00000 -0.00005 -0.00009 -0.00015 -0.00308 D26 -3.13935 0.00000 0.00005 0.00001 0.00007 -3.13928 D27 3.13312 0.00000 -0.00017 -0.00024 -0.00041 3.13271 D28 -0.00329 0.00000 -0.00007 -0.00013 -0.00020 -0.00349 D29 3.08246 0.00151 0.00012 0.00031 0.00042 3.08288 D30 0.06681 -0.00149 0.00077 -0.00041 0.00036 0.06717 D31 -0.05514 0.00151 0.00022 0.00081 0.00104 -0.05411 D32 -3.07079 -0.00149 0.00088 0.00010 0.00098 -3.06982 D33 -1.94779 -0.00596 0.00000 0.00000 0.00000 -1.94779 D34 1.07063 -0.00301 -0.00073 0.00084 0.00011 1.07074 D35 1.07109 -0.00301 -0.00066 0.00072 0.00005 1.07114 D36 -2.19368 -0.00007 -0.00140 0.00156 0.00016 -2.19351 D37 3.08124 0.00150 -0.00003 0.00018 0.00015 3.08140 D38 -0.05650 0.00150 0.00009 0.00042 0.00051 -0.05599 D39 0.06610 -0.00149 0.00070 -0.00066 0.00005 0.06614 D40 -3.07165 -0.00149 0.00082 -0.00042 0.00040 -3.07124 D41 0.13851 0.00000 0.00278 0.00017 0.00295 0.14145 D42 -3.00149 0.00000 0.00278 0.00017 0.00294 -2.99854 D43 -3.00683 0.00000 0.00266 -0.00006 0.00260 -3.00424 D44 0.13636 0.00000 0.00266 -0.00007 0.00260 0.13895 D45 -3.13111 0.00000 0.00014 -0.00001 0.00012 -3.13099 D46 0.02254 0.00000 0.00036 -0.00008 0.00029 0.02283 D47 0.00889 0.00000 0.00013 -0.00001 0.00013 0.00902 D48 -3.12063 0.00000 0.00036 -0.00007 0.00029 -3.12035 D49 3.13079 0.00000 -0.00020 0.00004 -0.00017 3.13063 D50 -0.00557 0.00000 0.00001 0.00004 0.00004 -0.00553 D51 -0.00929 0.00000 -0.00020 0.00003 -0.00017 -0.00946 D52 3.13753 0.00000 0.00001 0.00003 0.00004 3.13757 D53 -0.00299 0.00000 0.00001 -0.00002 -0.00001 -0.00299 D54 -3.13898 0.00000 0.00006 0.00006 0.00013 -3.13885 D55 3.12661 0.00000 -0.00021 0.00004 -0.00017 3.12644 D56 -0.00938 0.00000 -0.00016 0.00013 -0.00004 -0.00942 D57 -0.00282 0.00000 -0.00010 0.00002 -0.00008 -0.00290 D58 -3.13937 0.00000 -0.00001 0.00005 0.00004 -3.13933 D59 3.13314 0.00000 -0.00015 -0.00006 -0.00021 3.13293 D60 -0.00340 0.00000 -0.00006 -0.00003 -0.00009 -0.00349 D61 0.00246 0.00000 0.00003 0.00001 0.00004 0.00250 D62 -3.13770 0.00000 0.00006 -0.00006 -0.00001 -3.13770 D63 3.13900 0.00000 -0.00006 -0.00002 -0.00008 3.13892 D64 -0.00116 0.00000 -0.00003 -0.00009 -0.00012 -0.00128 D65 0.00373 0.00000 0.00012 -0.00003 0.00009 0.00382 D66 3.14006 0.00000 -0.00009 -0.00003 -0.00012 3.13994 D67 -3.13929 0.00000 0.00010 0.00003 0.00013 -3.13916 D68 -0.00296 0.00000 -0.00011 0.00003 -0.00008 -0.00304 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.018364 0.001800 NO RMS Displacement 0.005632 0.001200 NO Predicted change in Energy=-1.811218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382854 0.916652 -0.040003 2 6 0 2.165606 1.132078 1.319904 3 6 0 1.278373 0.325302 2.054760 4 6 0 0.603759 -0.703460 1.369796 5 6 0 0.819211 -0.919132 0.012054 6 6 0 1.711116 -0.112095 -0.701024 7 1 0 1.875135 -0.282184 -1.761614 8 1 0 0.284712 -1.717974 -0.495628 9 1 0 -0.104608 -1.332531 1.901185 10 6 0 1.101074 0.592713 3.488712 11 6 0 0.433841 -0.159404 4.382555 12 6 0 0.365902 0.150131 5.825964 13 6 0 0.955586 -0.595503 6.777884 14 6 0 0.999246 -0.326046 8.221717 15 6 0 0.265995 0.705226 8.839438 16 6 0 0.355170 0.923207 10.210860 17 6 0 1.175732 0.116020 11.004891 18 6 0 1.904046 -0.915005 10.410781 19 6 0 1.813447 -1.132586 9.036935 20 1 0 2.385221 -1.937247 8.580026 21 1 0 2.542883 -1.552219 11.016727 22 1 0 1.241162 0.287957 12.075803 23 1 0 -0.222511 1.723959 10.665444 24 1 0 -0.388302 1.334839 8.243361 25 1 0 1.468879 -1.506094 6.466816 26 1 0 -0.097118 1.098972 6.099911 27 1 0 0.007157 -1.112415 4.067137 28 1 0 1.576077 1.507294 3.845584 29 1 0 2.693241 1.935446 1.829196 30 1 0 3.075794 1.554102 -0.582974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393898 0.000000 3 C 2.440820 1.406443 0.000000 4 C 2.788812 2.410613 1.408060 0.000000 5 C 2.412010 2.780416 2.435589 1.391545 0.000000 6 C 1.395171 2.416336 2.823637 2.421621 1.398315 7 H 2.158456 3.402979 3.910227 3.405818 2.160226 8 H 3.398683 3.867391 3.415673 2.147285 1.087004 9 H 3.874855 3.400890 2.164401 1.086226 2.143165 10 C 3.768252 2.475454 1.469409 2.533218 3.801615 11 C 4.951320 3.747902 2.523253 3.066201 4.452749 12 C 6.250218 4.950529 3.883976 4.543417 5.928774 13 C 7.127923 5.851345 4.822860 5.420596 6.774938 14 C 8.468452 7.149933 6.207538 6.873694 8.233026 15 C 9.130731 7.767503 6.870306 7.608813 8.992624 16 C 10.449485 9.075814 8.229931 8.992901 10.374256 17 C 11.139472 9.788320 8.953166 9.686783 11.047222 18 C 10.620880 9.322178 8.470709 9.136461 10.455161 19 C 9.322790 8.050173 7.152798 7.773836 9.081990 20 H 9.080178 7.885325 6.994522 7.528828 8.769212 21 H 11.330146 10.068573 9.243426 9.876430 11.156821 22 H 12.185707 10.828504 10.021182 10.770691 12.131329 23 H 11.047455 9.663982 8.851711 9.642830 11.025690 24 H 8.744616 7.382264 6.488125 7.237731 8.619333 25 H 7.003124 5.825469 4.780852 5.231852 6.513873 26 H 6.624352 5.288619 4.342095 5.110184 6.478766 27 H 5.160392 4.152582 2.780770 2.792638 4.140107 28 H 4.012173 2.620571 2.166284 3.458665 4.599603 29 H 2.151322 1.087739 2.155293 3.397176 3.868153 30 H 1.086889 2.151161 3.420279 3.875675 3.400458 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 2.157699 2.488706 0.000000 9 H 3.399678 4.294031 2.458627 0.000000 10 C 4.292178 5.378712 4.677680 2.771367 0.000000 11 C 5.241798 6.312149 5.123285 2.797026 1.345301 12 C 6.669329 7.748292 6.592339 4.221796 2.489800 13 C 7.532501 8.594578 7.390128 5.044742 3.500240 14 C 8.953649 10.021776 8.856643 6.494661 4.822429 15 C 9.683842 10.767851 9.644465 7.240798 5.416667 16 C 11.044440 12.128619 11.027678 8.622671 6.771475 17 C 11.720372 12.791849 11.679871 9.306720 7.531651 18 C 11.142446 12.188868 11.055169 8.753413 7.129728 19 C 9.791819 10.832159 9.672097 7.391742 5.853795 20 H 9.482799 10.485654 9.318139 7.153450 5.828482 21 H 11.835180 12.858650 11.732908 9.494766 7.959306 22 H 12.791724 13.863661 12.766340 10.390377 8.593639 23 H 11.675042 12.761525 11.690753 9.282687 7.384922 24 H 9.300710 10.384481 9.281301 6.886113 5.037428 25 H 7.306151 8.328870 7.065605 4.832285 3.661881 26 H 7.140666 8.221980 7.182069 4.851965 2.917246 27 H 5.161344 6.176809 4.611135 2.179975 2.106820 28 H 4.828282 5.893415 5.560225 3.830143 1.090616 29 H 3.399854 4.298965 4.955128 4.302651 2.663066 30 H 2.156964 2.490527 4.301657 4.961719 4.626275 11 12 13 14 15 11 C 0.000000 12 C 1.477788 0.000000 13 C 2.489980 1.345306 0.000000 14 C 3.884149 2.523390 1.469410 0.000000 15 C 4.543078 3.065801 2.533265 1.408105 0.000000 16 C 5.928522 4.452535 3.801618 2.435602 1.391498 17 C 6.669453 5.241972 4.292123 2.823585 2.421565 18 C 6.250755 4.951863 3.768235 2.440807 2.788814 19 C 4.951126 3.748478 2.475418 1.406418 2.410636 20 H 4.958565 4.002456 2.663052 2.155291 3.397216 21 H 7.099312 5.880583 4.626295 3.420292 3.875677 22 H 7.748417 6.312334 5.378661 3.910180 3.405749 23 H 6.591855 5.122863 4.677706 3.415701 2.147267 24 H 4.220723 2.795740 2.771259 2.164324 1.086197 25 H 2.688684 2.090534 1.090600 2.166274 3.459219 26 H 2.194251 1.090748 2.106911 2.781141 2.791396 27 H 1.090769 2.194583 2.918024 4.343172 5.113284 28 H 2.090675 2.688553 3.661304 4.779582 5.224768 29 H 4.001615 4.957621 5.823629 6.989155 7.519870 30 H 5.879839 7.098531 7.956024 9.239567 9.869013 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.412055 1.395142 0.000000 19 C 2.780460 2.416309 1.393916 0.000000 20 H 3.868194 3.399815 2.151319 1.087736 0.000000 21 H 3.400477 2.156910 1.086888 2.151219 2.471966 22 H 2.160217 1.086598 2.158433 3.402965 4.298937 23 H 1.086998 2.157725 3.398710 3.867430 4.955165 24 H 2.143185 3.399672 3.874838 3.400830 4.302594 25 H 4.599969 4.828179 4.011685 2.619875 2.343337 26 H 4.139487 5.161896 5.161817 4.154060 4.640215 27 H 6.481528 7.141922 6.624121 5.287909 5.167369 28 H 6.507573 7.304218 7.005491 5.828845 5.910542 29 H 8.760336 9.476631 9.076976 7.882789 7.788859 30 H 11.149291 11.830340 11.328377 10.067496 9.829902 21 22 23 24 25 21 H 0.000000 22 H 2.490456 0.000000 23 H 4.301645 2.488685 0.000000 24 H 4.961704 4.294033 2.458737 0.000000 25 H 4.675179 5.893319 5.560802 3.830944 0.000000 26 H 6.178470 6.177379 4.609818 2.175960 3.061589 27 H 7.410812 8.223292 7.185779 4.856572 2.837265 28 H 7.856247 8.326791 7.056369 4.819644 3.995354 29 H 9.828384 10.479299 9.307288 7.141299 5.903455 30 H 12.020245 12.853546 11.723250 9.484316 7.851530 26 27 28 29 30 26 H 0.000000 27 H 3.005541 0.000000 28 H 2.836952 3.061612 0.000000 29 H 5.169603 4.638198 2.344609 0.000000 30 H 7.411847 6.176599 4.675840 2.471910 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3120462 0.1452321 0.1441314 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1403747755 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000169 -0.000035 0.000048 Rot= 1.000000 0.000002 -0.000010 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102960075 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000934 -0.000003513 -0.000002089 2 6 0.000000072 -0.000001324 0.000006889 3 6 -0.000002605 -0.000002543 -0.000004929 4 6 -0.000002898 0.000003617 -0.000000078 5 6 0.000001286 0.000004650 -0.000004374 6 6 -0.000001559 0.000001383 0.000000228 7 1 -0.000001539 0.000000575 -0.000000878 8 1 -0.000004942 0.000003383 0.000000877 9 1 -0.000002490 0.000004305 0.000003191 10 6 -0.004682977 0.003101065 -0.000873210 11 6 0.004666435 -0.006255864 0.001554391 12 6 0.004731338 0.006305612 -0.001129496 13 6 -0.004717624 -0.003145228 0.000451429 14 6 -0.000002765 -0.000001303 0.000002179 15 6 0.000003669 -0.000000038 -0.000003768 16 6 0.000000251 0.000001193 0.000001082 17 6 0.000005951 -0.000006980 0.000001721 18 6 -0.000002297 0.000001569 0.000000448 19 6 -0.000002269 -0.000005365 -0.000000279 20 1 -0.000003837 -0.000002076 -0.000001382 21 1 -0.000002452 -0.000005016 0.000000385 22 1 0.000001648 -0.000001764 -0.000000021 23 1 0.000004789 0.000001753 -0.000000463 24 1 0.000002759 0.000002839 0.000002586 25 1 -0.000001712 -0.000000386 -0.000001815 26 1 0.000005844 0.000004488 0.000001723 27 1 0.000000139 0.000001664 -0.000002638 28 1 0.000002965 -0.000000671 -0.000001009 29 1 0.000003200 -0.000002500 -0.000000549 30 1 0.000002553 -0.000003525 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006305612 RMS 0.001458355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005945107 RMS 0.000697531 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-07 DEPred=-1.81D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.41D-02 DXMaxT set to 5.91D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00125 0.00156 0.00790 0.01728 0.01815 Eigenvalues --- 0.01964 0.02044 0.02067 0.02088 0.02098 Eigenvalues --- 0.02146 0.02165 0.02168 0.02231 0.02328 Eigenvalues --- 0.02362 0.02459 0.02485 0.02563 0.02593 Eigenvalues --- 0.02626 0.02728 0.02765 0.02807 0.02855 Eigenvalues --- 0.03029 0.11919 0.11976 0.12171 0.12460 Eigenvalues --- 0.13134 0.13337 0.14170 0.14717 0.14902 Eigenvalues --- 0.15189 0.15634 0.15861 0.15976 0.16020 Eigenvalues --- 0.16802 0.17951 0.19485 0.20534 0.20807 Eigenvalues --- 0.21988 0.22252 0.22500 0.22954 0.23234 Eigenvalues --- 0.23748 0.25344 0.32970 0.33555 0.33916 Eigenvalues --- 0.34796 0.34915 0.34993 0.35078 0.35106 Eigenvalues --- 0.35143 0.35183 0.35200 0.35213 0.35226 Eigenvalues --- 0.35326 0.35376 0.35429 0.35878 0.37639 Eigenvalues --- 0.38441 0.41740 0.42219 0.42554 0.42968 Eigenvalues --- 0.44552 0.45675 0.46416 0.48093 0.48861 Eigenvalues --- 0.48996 0.57406 0.578831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.26152653D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92633 0.04409 0.02957 Iteration 1 RMS(Cart)= 0.00011205 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 0.00000 0.00000 0.00001 0.00001 2.63409 R2 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65779 0.00000 0.00000 -0.00001 -0.00001 2.65778 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66085 0.00000 0.00000 0.00000 -0.00001 2.66084 R7 2.77678 0.00000 0.00000 0.00001 0.00001 2.77679 R8 2.62964 0.00000 0.00000 0.00000 0.00001 2.62964 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.64243 0.00000 0.00000 0.00000 -0.00001 2.64243 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54225 -0.00001 0.00000 -0.00001 -0.00001 2.54224 R14 2.06097 0.00000 0.00000 0.00000 0.00000 2.06096 R15 2.79262 0.00000 0.00001 -0.00001 0.00000 2.79261 R16 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R17 2.54226 0.00000 0.00000 0.00000 0.00000 2.54226 R18 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R19 2.77678 0.00000 0.00000 0.00000 0.00000 2.77679 R20 2.06094 0.00000 0.00000 0.00000 0.00000 2.06094 R21 2.66093 0.00000 0.00000 -0.00001 0.00000 2.66093 R22 2.65774 0.00000 0.00000 0.00000 0.00000 2.65775 R23 2.62955 0.00000 0.00000 0.00000 0.00001 2.62956 R24 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R25 2.64248 0.00000 0.00000 0.00001 0.00001 2.64249 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63644 0.00000 0.00000 -0.00001 -0.00001 2.63643 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09573 0.00000 0.00000 0.00001 0.00001 2.09574 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A3 2.09755 0.00000 0.00000 -0.00001 -0.00001 2.09754 A4 2.11696 0.00000 0.00000 -0.00001 0.00000 2.11696 A5 2.08902 0.00000 0.00000 -0.00001 0.00000 2.08902 A6 2.07719 0.00000 -0.00001 0.00001 0.00001 2.07720 A7 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 A8 2.07329 0.00000 0.00000 -0.00001 0.00000 2.07328 A9 2.15301 0.00000 0.00000 0.00001 0.00000 2.15301 A10 2.11029 0.00000 0.00000 0.00000 0.00000 2.11029 A11 2.09162 0.00000 0.00000 -0.00002 -0.00002 2.09160 A12 2.08121 0.00000 0.00000 0.00002 0.00002 2.08122 A13 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A14 2.08687 0.00000 0.00000 -0.00001 -0.00001 2.08686 A15 2.09395 0.00000 0.00000 0.00001 0.00001 2.09396 A16 2.08410 0.00000 0.00000 0.00000 -0.00001 2.08410 A17 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22243 -0.00001 -0.00001 -0.00002 -0.00003 2.22240 A20 2.00356 0.00000 0.00001 0.00000 0.00000 2.00356 A21 2.05718 0.00000 0.00001 0.00002 0.00003 2.05721 A22 2.15875 0.00009 -0.00001 0.00000 0.00000 2.15875 A23 2.08328 0.00030 -0.00003 0.00000 -0.00002 2.08326 A24 2.03472 -0.00009 0.00003 -0.00001 0.00002 2.03474 A25 2.15902 0.00009 0.00000 0.00001 0.00000 2.15902 A26 2.03424 -0.00009 0.00003 -0.00002 0.00001 2.03425 A27 2.08345 0.00031 -0.00003 0.00001 -0.00002 2.08343 A28 2.22264 0.00000 -0.00001 0.00001 0.00000 2.22265 A29 2.05697 0.00000 0.00001 -0.00001 0.00000 2.05696 A30 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A31 2.15302 0.00000 -0.00001 0.00001 0.00000 2.15302 A32 2.07327 0.00000 0.00001 -0.00001 0.00000 2.07327 A33 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 A34 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A35 2.09147 0.00000 0.00000 0.00001 0.00001 2.09148 A36 2.08135 0.00000 0.00000 -0.00001 -0.00001 2.08133 A37 2.10229 0.00000 0.00000 0.00000 0.00000 2.10230 A38 2.08692 0.00000 0.00000 -0.00001 -0.00001 2.08691 A39 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A40 2.08417 0.00000 0.00000 0.00000 0.00000 2.08416 A41 2.09860 0.00000 0.00001 -0.00001 0.00000 2.09860 A42 2.10041 0.00000 -0.00001 0.00001 0.00001 2.10041 A43 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A44 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09750 A45 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A46 2.11695 0.00000 0.00000 0.00000 0.00000 2.11696 A47 2.07723 0.00000 0.00000 -0.00001 -0.00001 2.07722 A48 2.08899 0.00000 0.00000 0.00001 0.00001 2.08900 D1 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D2 3.14077 0.00000 0.00000 0.00001 0.00001 3.14078 D3 -3.13928 0.00000 0.00000 0.00001 0.00001 -3.13927 D4 -0.00273 0.00000 0.00000 0.00002 0.00002 -0.00271 D5 0.00248 0.00000 0.00000 -0.00001 -0.00001 0.00247 D6 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D7 -3.13720 0.00000 0.00000 -0.00002 -0.00002 -3.13722 D8 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D9 -0.01002 0.00000 0.00000 0.00001 0.00001 -0.01001 D10 3.13100 0.00000 0.00000 0.00000 0.00001 3.13100 D11 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D12 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D13 0.00938 0.00000 0.00000 -0.00001 -0.00001 0.00938 D14 -3.11916 0.00000 0.00000 -0.00003 -0.00003 -3.11919 D15 -3.13160 0.00000 0.00000 -0.00001 -0.00001 -3.13161 D16 0.02304 0.00000 0.00000 -0.00003 -0.00003 0.02301 D17 -2.98831 0.00000 -0.00002 -0.00006 -0.00008 -2.98839 D18 0.14879 0.00000 0.00001 -0.00003 -0.00002 0.14878 D19 0.15267 0.00000 -0.00002 -0.00006 -0.00008 0.15259 D20 -2.99341 0.00000 0.00001 -0.00003 -0.00002 -2.99343 D21 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D22 -3.13881 0.00000 -0.00001 0.00000 -0.00001 -3.13881 D23 3.12563 0.00000 0.00000 0.00002 0.00002 3.12565 D24 -0.01018 0.00000 -0.00001 0.00002 0.00002 -0.01017 D25 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D26 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D27 3.13271 0.00000 0.00001 0.00001 0.00001 3.13272 D28 -0.00349 0.00000 0.00001 0.00000 0.00000 -0.00349 D29 3.08288 0.00150 -0.00002 0.00003 0.00002 3.08290 D30 0.06717 -0.00149 0.00008 0.00002 0.00010 0.06727 D31 -0.05411 0.00149 -0.00005 0.00000 -0.00005 -0.05415 D32 -3.06982 -0.00149 0.00005 -0.00002 0.00003 -3.06978 D33 -1.94779 -0.00595 0.00000 0.00000 0.00000 -1.94779 D34 1.07074 -0.00301 -0.00011 0.00000 -0.00011 1.07063 D35 1.07114 -0.00301 -0.00009 0.00001 -0.00008 1.07106 D36 -2.19351 -0.00007 -0.00020 0.00001 -0.00019 -2.19370 D37 3.08140 0.00150 -0.00001 0.00002 0.00001 3.08140 D38 -0.05599 0.00150 -0.00002 0.00004 0.00001 -0.05598 D39 0.06614 -0.00149 0.00009 0.00002 0.00012 0.06626 D40 -3.07124 -0.00149 0.00008 0.00004 0.00012 -3.07112 D41 0.14145 0.00000 0.00016 0.00002 0.00019 0.14164 D42 -2.99854 0.00000 0.00016 0.00004 0.00020 -2.99834 D43 -3.00424 0.00000 0.00017 0.00001 0.00018 -3.00405 D44 0.13895 0.00000 0.00017 0.00003 0.00020 0.13915 D45 -3.13099 0.00000 0.00001 0.00002 0.00003 -3.13096 D46 0.02283 0.00000 0.00003 0.00003 0.00005 0.02289 D47 0.00902 0.00000 0.00001 0.00001 0.00002 0.00904 D48 -3.12035 0.00000 0.00003 0.00001 0.00004 -3.12031 D49 3.13063 0.00000 -0.00002 -0.00003 -0.00004 3.13058 D50 -0.00553 0.00000 0.00000 0.00000 -0.00001 -0.00554 D51 -0.00946 0.00000 -0.00002 -0.00001 -0.00003 -0.00949 D52 3.13757 0.00000 0.00000 0.00001 0.00001 3.13758 D53 -0.00299 0.00000 0.00000 0.00000 0.00001 -0.00299 D54 -3.13885 0.00000 0.00000 -0.00001 -0.00001 -3.13886 D55 3.12644 0.00000 -0.00002 0.00000 -0.00002 3.12642 D56 -0.00942 0.00000 -0.00002 -0.00001 -0.00003 -0.00945 D57 -0.00290 0.00000 -0.00001 -0.00001 -0.00001 -0.00291 D58 -3.13933 0.00000 0.00000 -0.00001 -0.00001 -3.13934 D59 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D60 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D61 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D62 -3.13770 0.00000 0.00001 0.00001 0.00001 -3.13769 D63 3.13892 0.00000 0.00000 0.00000 0.00000 3.13891 D64 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00127 D65 0.00382 0.00000 0.00001 0.00001 0.00002 0.00384 D66 3.13994 0.00000 0.00000 -0.00001 -0.00002 3.13993 D67 -3.13916 0.00000 0.00000 0.00000 0.00001 -3.13915 D68 -0.00304 0.00000 -0.00001 -0.00002 -0.00003 -0.00307 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.167593D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4694 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3453 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0906 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4778 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0908 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3453 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0907 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4694 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4081 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4064 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3915 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0766 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7428 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2932 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.692 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0143 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.851 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7906 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3584 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9106 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.841 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2443 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4558 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5689 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9745 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4103 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3446 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2444 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.336 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7957 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8678 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.6874 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3633 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 116.5811 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.7025 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.5536 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3731 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.3481 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8556 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7959 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.359 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7894 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8515 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9118 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8322 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2523 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4526 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5715 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9751 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4141 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2408 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3445 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0751 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1781 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7468 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2926 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0163 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6904 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2416 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.953 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8676 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1562 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1422 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8328 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7482 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0575 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.3928 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7126 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.3205 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5377 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.7148 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4276 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.3198 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -171.2177 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.5253 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 8.7473 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.5097 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1714 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8405 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.0855 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5835 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1767 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8676 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.491 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1999 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 176.636 -DE/DX = 0.0015 ! ! D30 D(3,10,11,27) 3.8485 -DE/DX = -0.0015 ! ! D31 D(28,10,11,12) -3.1001 -DE/DX = 0.0015 ! ! D32 D(28,10,11,27) -175.8876 -DE/DX = -0.0015 ! ! D33 D(10,11,12,13) -111.6001 -DE/DX = -0.0059 ! ! D34 D(10,11,12,26) 61.3489 -DE/DX = -0.003 ! ! D35 D(27,11,12,13) 61.372 -DE/DX = -0.003 ! ! D36 D(27,11,12,26) -125.679 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 176.551 -DE/DX = 0.0015 ! ! D38 D(11,12,13,25) -3.2081 -DE/DX = 0.0015 ! ! D39 D(26,12,13,14) 3.7897 -DE/DX = -0.0015 ! ! D40 D(26,12,13,25) -175.9693 -DE/DX = -0.0015 ! ! D41 D(12,13,14,15) 8.1047 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -171.8038 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.13 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.9615 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.3924 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.3081 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.5168 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.7827 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.3717 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.3169 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5418 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7696 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1715 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8429 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.1319 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.5395 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1662 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8702 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5039 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.2001 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.143 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.7772 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8466 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0735 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.2189 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9054 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8606 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01825667 RMS(Int)= 0.00368543 Iteration 2 RMS(Cart)= 0.00014369 RMS(Int)= 0.00368490 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00368490 Iteration 1 RMS(Cart)= 0.00924144 RMS(Int)= 0.00186190 Iteration 2 RMS(Cart)= 0.00467552 RMS(Int)= 0.00208117 Iteration 3 RMS(Cart)= 0.00236290 RMS(Int)= 0.00232974 Iteration 4 RMS(Cart)= 0.00119348 RMS(Int)= 0.00247987 Iteration 5 RMS(Cart)= 0.00060264 RMS(Int)= 0.00256071 Iteration 6 RMS(Cart)= 0.00030425 RMS(Int)= 0.00260267 Iteration 7 RMS(Cart)= 0.00015360 RMS(Int)= 0.00262413 Iteration 8 RMS(Cart)= 0.00007754 RMS(Int)= 0.00263503 Iteration 9 RMS(Cart)= 0.00003914 RMS(Int)= 0.00264055 Iteration 10 RMS(Cart)= 0.00001976 RMS(Int)= 0.00264334 Iteration 11 RMS(Cart)= 0.00000997 RMS(Int)= 0.00264475 Iteration 12 RMS(Cart)= 0.00000503 RMS(Int)= 0.00264547 Iteration 13 RMS(Cart)= 0.00000254 RMS(Int)= 0.00264583 Iteration 14 RMS(Cart)= 0.00000128 RMS(Int)= 0.00264601 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00264610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419470 0.896330 -0.009217 2 6 0 2.185093 1.112177 1.347788 3 6 0 1.270576 0.321055 2.066092 4 6 0 0.586630 -0.692214 1.367400 5 6 0 0.819175 -0.908276 0.012531 6 6 0 1.738017 -0.117041 -0.683930 7 1 0 1.915358 -0.287348 -1.742348 8 1 0 0.277048 -1.694952 -0.505971 9 1 0 -0.142330 -1.308642 1.885653 10 6 0 1.075990 0.587882 3.497924 11 6 0 0.379903 -0.153374 4.378781 12 6 0 0.311937 0.143712 5.824807 13 6 0 0.931272 -0.590920 6.766442 14 6 0 0.992405 -0.321905 8.209734 15 6 0 0.248534 0.693959 8.840188 16 6 0 0.355078 0.912507 10.210292 17 6 0 1.204154 0.121224 10.990302 18 6 0 1.943450 -0.894514 10.383533 19 6 0 1.835424 -1.112701 9.011032 20 1 0 2.415886 -1.905361 8.544184 21 1 0 2.604456 -1.519341 10.978556 22 1 0 1.283118 0.293528 12.060249 23 1 0 -0.231246 1.701155 10.674889 24 1 0 -0.427646 1.310854 8.255288 25 1 0 1.457544 -1.490894 6.446247 26 1 0 -0.151335 1.089658 6.108192 27 1 0 -0.046414 -1.103378 4.053922 28 1 0 1.563322 1.491863 3.865072 29 1 0 2.720423 1.903503 1.867813 30 1 0 3.133387 1.521456 -0.539245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393910 0.000000 3 C 2.440862 1.406477 0.000000 4 C 2.788880 2.410663 1.408072 0.000000 5 C 2.412057 2.780445 2.435596 1.391557 0.000000 6 C 1.395184 2.416347 2.823659 2.421667 1.398349 7 H 2.158463 3.402994 3.910257 3.405872 2.160270 8 H 3.398747 3.867432 3.415682 2.147287 1.087017 9 H 3.874952 3.400965 2.164434 1.086256 2.143215 10 C 3.768304 2.475495 1.469423 2.533229 3.801632 11 C 4.951388 3.747966 2.523274 3.066187 4.452749 12 C 6.248517 4.948771 3.883089 4.543424 5.928450 13 C 7.094801 5.816736 4.800012 5.410979 6.762292 14 C 8.430407 7.110935 6.183455 6.864351 8.219974 15 C 9.114049 7.749918 6.860904 7.607782 8.990012 16 C 10.425946 9.051674 8.216809 8.990300 10.369425 17 C 11.093567 9.742808 8.926695 9.676945 11.032658 18 C 10.556656 9.259044 8.432686 9.119898 10.431772 19 C 9.259710 7.987344 7.113854 7.756379 9.058012 20 H 9.000565 7.806851 6.945095 7.504941 8.736863 21 H 11.251705 9.992620 9.197735 9.855460 11.127189 22 H 12.137821 10.781492 9.994204 10.760753 12.116398 23 H 11.037399 9.653000 8.847120 9.645024 11.027166 24 H 8.750997 7.387789 6.493829 7.244587 8.626827 25 H 6.949616 5.770580 4.743825 5.214505 6.491507 26 H 6.638457 5.302910 4.353293 5.118083 6.487736 27 H 5.156406 4.148671 2.777578 2.790556 4.137651 28 H 4.012202 2.620588 2.166293 3.458683 4.599619 29 H 2.151328 1.087750 2.155346 3.397239 3.868193 30 H 1.086917 2.151201 3.420352 3.875771 3.400534 6 7 8 9 10 6 C 0.000000 7 H 1.086601 0.000000 8 H 2.157754 2.488782 0.000000 9 H 3.399761 4.294125 2.458653 0.000000 10 C 4.292214 5.378755 4.677693 2.771376 0.000000 11 C 5.241836 6.312194 5.123265 2.796973 1.345328 12 C 6.668235 7.747167 6.592469 4.222870 2.489066 13 C 7.508891 8.570886 7.384774 5.048748 3.477604 14 C 8.927215 9.994847 8.852147 6.500406 4.799568 15 C 9.673940 10.757850 9.646678 7.247672 5.407007 16 C 11.029804 12.113617 11.029199 8.630211 6.758771 17 C 11.688862 12.759041 11.675715 9.314085 7.507991 18 C 11.096640 12.141104 11.045311 8.759906 7.096591 19 C 9.746442 10.785304 9.661310 7.397360 5.819200 20 H 9.424208 10.425029 9.301839 7.157974 5.785873 21 H 11.778402 12.798986 11.719302 9.501059 7.920635 22 H 12.758903 13.829274 12.762293 10.398138 8.569887 23 H 11.670759 12.757344 11.696304 9.290719 7.379504 24 H 9.307986 10.392143 9.289301 6.893143 5.041441 25 H 7.266744 8.289222 7.054682 4.836510 3.627603 26 H 7.152531 8.233975 7.189209 4.856106 2.927731 27 H 5.157936 6.173427 4.609470 2.180075 2.104586 28 H 4.828304 5.893444 5.560243 3.830167 1.090629 29 H 3.399870 4.298979 4.955180 4.302738 2.663133 30 H 2.157004 2.490547 4.301751 4.961845 4.626357 11 12 13 14 15 11 C 0.000000 12 C 1.477792 0.000000 13 C 2.489253 1.345338 0.000000 14 C 3.883267 2.523433 1.469421 0.000000 15 C 4.543059 3.065830 2.533272 1.408117 0.000000 16 C 5.928174 4.452571 3.801630 2.435609 1.391510 17 C 6.668359 5.242032 4.292157 2.823608 2.421617 18 C 6.249081 4.951942 3.768291 2.440854 2.788889 19 C 4.949404 3.748549 2.475466 1.406456 2.410690 20 H 4.956337 4.002538 2.663119 2.155340 3.397278 21 H 7.097291 5.880690 4.626383 3.420371 3.875782 22 H 7.747288 6.312399 5.378702 3.910210 3.405805 23 H 6.591947 5.122887 4.677714 3.415711 2.147268 24 H 4.221778 2.795790 2.771293 2.164375 1.086226 25 H 2.687878 2.090584 1.090615 2.166282 3.459226 26 H 2.195041 1.090753 2.104678 2.777972 2.789314 27 H 1.090773 2.195377 2.928523 4.354379 5.121108 28 H 2.090738 2.687757 3.627040 4.742551 5.207408 29 H 4.001717 4.955348 5.780984 6.939629 7.495815 30 H 5.879942 7.096472 7.917355 9.193825 9.847888 16 17 18 19 20 16 C 0.000000 17 C 1.398383 0.000000 18 C 2.412107 1.395153 0.000000 19 C 2.780488 2.416316 1.393927 0.000000 20 H 3.868233 3.399829 2.151328 1.087747 0.000000 21 H 3.400561 2.156951 1.086918 2.151259 2.471990 22 H 2.160263 1.086605 2.158439 3.402976 4.298952 23 H 1.087010 2.157785 3.398777 3.867470 4.955216 24 H 2.143217 3.399749 3.874941 3.400920 4.302694 25 H 4.599979 4.828206 4.011732 2.619914 2.343404 26 H 4.137035 5.158509 5.157868 4.150190 4.636251 27 H 6.490445 7.153806 6.638310 5.302296 5.183489 28 H 6.485162 7.264748 6.951951 5.773968 5.844835 29 H 8.727766 9.417824 8.997226 7.804249 7.692472 30 H 11.119459 11.773405 11.249886 9.991561 9.734812 21 22 23 24 25 21 H 0.000000 22 H 2.490480 0.000000 23 H 4.301745 2.488761 0.000000 24 H 4.961838 4.294112 2.458735 0.000000 25 H 4.675259 5.893353 5.560810 3.830975 0.000000 26 H 6.174278 6.174015 4.608149 2.176073 3.059742 27 H 7.426351 8.235307 7.192828 4.860589 2.852241 28 H 7.794419 8.287065 7.045416 4.823973 3.945947 29 H 9.733188 10.418427 9.290742 7.145726 5.837710 30 H 11.924175 12.793692 11.709392 9.490475 7.789724 26 27 28 29 30 26 H 0.000000 27 H 3.006732 0.000000 28 H 2.851913 3.059769 0.000000 29 H 5.185572 4.634198 2.344648 0.000000 30 H 7.427266 6.172364 4.675895 2.471928 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2768490 0.1458120 0.1451470 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.6724195110 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002895 -0.003371 -0.000133 Rot= 1.000000 0.000175 0.000001 0.000009 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102167070 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004729 -0.000034166 -0.000011522 2 6 -0.000036394 -0.000026107 0.000057118 3 6 -0.000108136 0.000021753 -0.000151070 4 6 0.000027338 0.000034977 0.000009031 5 6 0.000033544 0.000011661 -0.000015437 6 6 -0.000018068 -0.000008189 0.000009801 7 1 -0.000007839 0.000002735 0.000004677 8 1 0.000000930 0.000009552 0.000003413 9 1 -0.000015303 0.000025529 -0.000019949 10 6 -0.004850745 0.003400503 -0.000703050 11 6 0.006030497 -0.007778459 0.001027221 12 6 0.006006549 0.007855432 -0.000478779 13 6 -0.004849277 -0.003469819 0.000262791 14 6 -0.000148709 -0.000012236 0.000154283 15 6 0.000018030 -0.000019064 -0.000013994 16 6 0.000018615 -0.000008461 0.000024173 17 6 0.000012462 -0.000018856 -0.000018815 18 6 0.000004140 0.000033776 0.000014293 19 6 -0.000016451 0.000022295 -0.000062003 20 1 -0.000014562 -0.000001836 0.000001242 21 1 -0.000016247 0.000005949 -0.000013333 22 1 -0.000002499 -0.000003538 -0.000004514 23 1 0.000010091 -0.000006434 -0.000000454 24 1 0.000000150 -0.000025774 0.000014112 25 1 -0.000070680 -0.000042674 0.000027012 26 1 -0.000958371 -0.000362992 -0.000016230 27 1 -0.000968712 0.000350187 -0.000061914 28 1 -0.000063847 0.000055124 -0.000043899 29 1 -0.000010986 0.000002234 -0.000007039 30 1 -0.000010247 -0.000013103 0.000012835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007855432 RMS 0.001730093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006542400 RMS 0.000778232 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00125 0.00156 0.00790 0.01728 0.01815 Eigenvalues --- 0.01964 0.02044 0.02067 0.02088 0.02102 Eigenvalues --- 0.02146 0.02165 0.02168 0.02231 0.02328 Eigenvalues --- 0.02362 0.02459 0.02485 0.02563 0.02593 Eigenvalues --- 0.02626 0.02729 0.02766 0.02807 0.02856 Eigenvalues --- 0.03030 0.11913 0.11968 0.12170 0.12458 Eigenvalues --- 0.13130 0.13335 0.14162 0.14716 0.14899 Eigenvalues --- 0.15188 0.15634 0.15861 0.15977 0.16019 Eigenvalues --- 0.16799 0.17943 0.19485 0.20533 0.20807 Eigenvalues --- 0.21988 0.22252 0.22500 0.22954 0.23235 Eigenvalues --- 0.23748 0.25344 0.32972 0.33555 0.33916 Eigenvalues --- 0.34796 0.34915 0.34993 0.35078 0.35106 Eigenvalues --- 0.35143 0.35183 0.35201 0.35213 0.35226 Eigenvalues --- 0.35326 0.35377 0.35429 0.35878 0.37642 Eigenvalues --- 0.38441 0.41740 0.42219 0.42554 0.42969 Eigenvalues --- 0.44552 0.45675 0.46416 0.48093 0.48861 Eigenvalues --- 0.48996 0.57407 0.578821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.31468894D-04 EMin= 1.24821715D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04357445 RMS(Int)= 0.00046384 Iteration 2 RMS(Cart)= 0.00106363 RMS(Int)= 0.00009912 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009912 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000380 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000405 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63411 0.00001 0.00000 0.00017 0.00017 2.63428 R2 2.63652 -0.00003 0.00000 -0.00016 -0.00016 2.63636 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65786 -0.00007 0.00000 -0.00047 -0.00047 2.65739 R5 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66087 -0.00004 0.00000 -0.00043 -0.00043 2.66044 R7 2.77681 0.00008 0.00000 0.00146 0.00146 2.77827 R8 2.62966 0.00000 0.00000 0.00012 0.00012 2.62978 R9 2.05273 -0.00001 0.00000 0.00003 0.00003 2.05276 R10 2.64250 -0.00005 0.00000 -0.00021 -0.00021 2.64228 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05414 R12 2.05338 -0.00001 0.00000 -0.00002 -0.00002 2.05336 R13 2.54230 -0.00014 0.00000 -0.00190 -0.00190 2.54040 R14 2.06099 0.00000 0.00000 -0.00015 -0.00015 2.06084 R15 2.79262 0.00069 0.00000 0.00551 0.00551 2.79814 R16 2.06126 0.00009 0.00000 0.00028 0.00028 2.06154 R17 2.54232 -0.00014 0.00000 -0.00182 -0.00182 2.54050 R18 2.06122 0.00009 0.00000 0.00023 0.00023 2.06146 R19 2.77680 0.00008 0.00000 0.00132 0.00132 2.77813 R20 2.06096 -0.00001 0.00000 -0.00018 -0.00018 2.06078 R21 2.66096 -0.00004 0.00000 -0.00045 -0.00045 2.66051 R22 2.65782 -0.00007 0.00000 -0.00041 -0.00041 2.65741 R23 2.62957 0.00001 0.00000 0.00016 0.00016 2.62973 R24 2.05267 -0.00002 0.00000 -0.00003 -0.00003 2.05264 R25 2.64256 -0.00003 0.00000 0.00002 0.00002 2.64258 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R27 2.63646 -0.00004 0.00000 -0.00028 -0.00028 2.63617 R28 2.05339 -0.00001 0.00000 -0.00001 -0.00001 2.05338 R29 2.63414 -0.00001 0.00000 0.00009 0.00009 2.63423 R30 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05554 -0.00001 0.00000 -0.00005 -0.00005 2.05549 A1 2.09572 0.00001 0.00000 0.00010 0.00010 2.09581 A2 2.08991 -0.00001 0.00000 -0.00011 -0.00011 2.08980 A3 2.09755 0.00000 0.00000 0.00002 0.00002 2.09757 A4 2.11697 0.00000 0.00000 0.00001 0.00001 2.11698 A5 2.08900 0.00000 0.00000 -0.00028 -0.00028 2.08872 A6 2.07721 0.00000 0.00000 0.00027 0.00027 2.07748 A7 2.05690 -0.00001 0.00000 -0.00005 -0.00005 2.05685 A8 2.07329 -0.00003 0.00000 -0.00021 -0.00021 2.07308 A9 2.15299 0.00004 0.00000 0.00026 0.00026 2.15326 A10 2.11027 0.00001 0.00000 0.00015 0.00014 2.11041 A11 2.09162 0.00000 0.00000 -0.00002 -0.00002 2.09160 A12 2.08123 -0.00001 0.00000 -0.00012 -0.00012 2.08111 A13 2.10236 0.00000 0.00000 -0.00001 -0.00001 2.10235 A14 2.08684 0.00000 0.00000 -0.00024 -0.00024 2.08660 A15 2.09397 0.00000 0.00000 0.00026 0.00026 2.09423 A16 2.08411 -0.00002 0.00000 -0.00019 -0.00019 2.08393 A17 2.10039 0.00001 0.00000 0.00009 0.00009 2.10048 A18 2.09867 0.00001 0.00000 0.00010 0.00010 2.09877 A19 2.22241 -0.00008 0.00000 -0.00028 -0.00028 2.22213 A20 2.00354 0.00001 0.00000 -0.00010 -0.00010 2.00345 A21 2.05723 0.00007 0.00000 0.00036 0.00036 2.05759 A22 2.15761 0.00029 0.00000 0.00228 0.00180 2.15940 A23 2.07956 0.00052 0.00000 0.00498 0.00451 2.08407 A24 2.03592 -0.00032 0.00000 0.00035 -0.00013 2.03579 A25 2.15787 0.00019 0.00000 0.00107 0.00058 2.15846 A26 2.03544 -0.00026 0.00000 0.00115 0.00065 2.03609 A27 2.07973 0.00056 0.00000 0.00553 0.00504 2.08476 A28 2.22265 -0.00001 0.00000 0.00083 0.00082 2.22347 A29 2.05698 0.00002 0.00000 -0.00050 -0.00051 2.05648 A30 2.00355 -0.00001 0.00000 -0.00033 -0.00033 2.00321 A31 2.15300 0.00008 0.00000 0.00056 0.00056 2.15356 A32 2.07327 -0.00009 0.00000 -0.00073 -0.00073 2.07254 A33 2.05691 0.00001 0.00000 0.00017 0.00017 2.05708 A34 2.11029 -0.00001 0.00000 -0.00009 -0.00009 2.11020 A35 2.09149 0.00000 0.00000 0.00019 0.00019 2.09168 A36 2.08134 0.00000 0.00000 -0.00010 -0.00010 2.08125 A37 2.10230 0.00000 0.00000 -0.00004 -0.00004 2.10226 A38 2.08689 0.00000 0.00000 -0.00005 -0.00005 2.08683 A39 2.09398 0.00000 0.00000 0.00009 0.00009 2.09408 A40 2.08418 -0.00001 0.00000 0.00000 0.00000 2.08418 A41 2.09860 0.00000 0.00000 -0.00013 -0.00013 2.09847 A42 2.10039 0.00001 0.00000 0.00013 0.00013 2.10052 A43 2.09569 0.00001 0.00000 -0.00006 -0.00006 2.09563 A44 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09750 A45 2.08998 0.00000 0.00000 0.00007 0.00007 2.09005 A46 2.11696 0.00000 0.00000 0.00002 0.00002 2.11698 A47 2.07724 -0.00001 0.00000 -0.00010 -0.00010 2.07714 A48 2.08898 0.00000 0.00000 0.00008 0.00008 2.08905 D1 0.00422 0.00001 0.00000 0.00004 0.00004 0.00426 D2 3.14078 0.00000 0.00000 -0.00001 -0.00001 3.14077 D3 -3.13927 0.00001 0.00000 0.00027 0.00027 -3.13900 D4 -0.00271 0.00000 0.00000 0.00022 0.00022 -0.00249 D5 0.00247 0.00000 0.00000 -0.00004 -0.00004 0.00243 D6 3.13868 0.00000 0.00000 0.00014 0.00014 3.13882 D7 -3.13722 0.00000 0.00000 -0.00027 -0.00027 -3.13749 D8 -0.00102 0.00000 0.00000 -0.00009 -0.00009 -0.00110 D9 -0.01001 -0.00001 0.00000 -0.00013 -0.00013 -0.01014 D10 3.13100 -0.00002 0.00000 -0.00018 -0.00018 3.13082 D11 3.13658 0.00000 0.00000 -0.00007 -0.00007 3.13650 D12 -0.00559 -0.00002 0.00000 -0.00013 -0.00013 -0.00572 D13 0.00938 0.00001 0.00000 0.00022 0.00022 0.00960 D14 -3.11919 0.00001 0.00000 -0.00071 -0.00071 -3.11990 D15 -3.13161 0.00002 0.00000 0.00028 0.00028 -3.13133 D16 0.02301 0.00003 0.00000 -0.00065 -0.00065 0.02236 D17 -2.98839 -0.00001 0.00000 0.00164 0.00164 -2.98675 D18 0.14878 0.00007 0.00000 -0.00127 -0.00127 0.14750 D19 0.15259 -0.00002 0.00000 0.00158 0.00158 0.15417 D20 -2.99343 0.00006 0.00000 -0.00133 -0.00133 -2.99476 D21 -0.00299 0.00000 0.00000 -0.00023 -0.00023 -0.00322 D22 -3.13881 0.00000 0.00000 -0.00030 -0.00030 -3.13911 D23 3.12565 -0.00001 0.00000 0.00070 0.00070 3.12635 D24 -0.01017 0.00000 0.00000 0.00063 0.00063 -0.00954 D25 -0.00307 0.00000 0.00000 0.00013 0.00013 -0.00294 D26 -3.13928 0.00000 0.00000 -0.00005 -0.00005 -3.13933 D27 3.13272 0.00000 0.00000 0.00020 0.00020 3.13292 D28 -0.00349 0.00000 0.00000 0.00002 0.00002 -0.00347 D29 3.06715 0.00193 0.00000 0.03104 0.03110 3.09825 D30 0.08301 -0.00180 0.00000 -0.02795 -0.02801 0.05500 D31 -0.06990 0.00185 0.00000 0.03404 0.03410 -0.03581 D32 -3.05404 -0.00189 0.00000 -0.02495 -0.02501 -3.07905 D33 -1.88496 -0.00654 0.00000 0.00000 0.00000 -1.88495 D34 1.10239 -0.00281 0.00000 0.05898 0.05895 1.16134 D35 1.10281 -0.00283 0.00000 0.05801 0.05799 1.16080 D36 -2.19303 0.00090 0.00000 0.11699 0.11694 -2.07609 D37 3.06566 0.00196 0.00000 0.03246 0.03252 3.09817 D38 -0.07173 0.00187 0.00000 0.03547 0.03552 -0.03621 D39 0.08200 -0.00179 0.00000 -0.02755 -0.02761 0.05439 D40 -3.05538 -0.00188 0.00000 -0.02455 -0.02460 -3.07999 D41 0.14164 -0.00002 0.00000 -0.00079 -0.00079 0.14085 D42 -2.99834 -0.00001 0.00000 -0.00064 -0.00064 -2.99898 D43 -3.00405 0.00007 0.00000 -0.00372 -0.00372 -3.00777 D44 0.13915 0.00008 0.00000 -0.00357 -0.00357 0.13559 D45 -3.13096 0.00001 0.00000 0.00020 0.00020 -3.13076 D46 0.02289 0.00002 0.00000 -0.00050 -0.00050 0.02238 D47 0.00904 0.00000 0.00000 0.00006 0.00006 0.00909 D48 -3.12031 0.00001 0.00000 -0.00065 -0.00065 -3.12096 D49 3.13058 -0.00002 0.00000 -0.00006 -0.00006 3.13052 D50 -0.00554 -0.00001 0.00000 0.00020 0.00020 -0.00534 D51 -0.00949 -0.00001 0.00000 0.00007 0.00007 -0.00941 D52 3.13758 0.00000 0.00000 0.00034 0.00034 3.13792 D53 -0.00299 0.00000 0.00000 -0.00011 -0.00011 -0.00310 D54 -3.13886 0.00000 0.00000 -0.00039 -0.00039 -3.13925 D55 3.12642 -0.00001 0.00000 0.00059 0.00059 3.12701 D56 -0.00945 0.00000 0.00000 0.00031 0.00031 -0.00913 D57 -0.00291 0.00000 0.00000 0.00004 0.00004 -0.00287 D58 -3.13934 0.00000 0.00000 -0.00002 -0.00002 -3.13935 D59 3.13293 0.00000 0.00000 0.00032 0.00032 3.13325 D60 -0.00349 0.00000 0.00000 0.00026 0.00026 -0.00323 D61 0.00250 0.00000 0.00000 0.00008 0.00008 0.00258 D62 -3.13769 0.00000 0.00000 0.00008 0.00008 -3.13761 D63 3.13891 -0.00001 0.00000 0.00014 0.00014 3.13906 D64 -0.00127 0.00000 0.00000 0.00014 0.00014 -0.00113 D65 0.00384 0.00001 0.00000 -0.00015 -0.00015 0.00370 D66 3.13993 0.00000 0.00000 -0.00041 -0.00041 3.13952 D67 -3.13915 0.00000 0.00000 -0.00014 -0.00014 -3.13930 D68 -0.00307 0.00000 0.00000 -0.00041 -0.00041 -0.00348 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.147733 0.001800 NO RMS Displacement 0.043051 0.001200 NO Predicted change in Energy=-1.194168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413749 0.881441 -0.035132 2 6 0 2.207510 1.092434 1.327288 3 6 0 1.288808 0.316083 2.055814 4 6 0 0.571222 -0.676888 1.362198 5 6 0 0.775640 -0.888247 0.001997 6 6 0 1.699107 -0.112020 -0.704930 7 1 0 1.854552 -0.278491 -1.767384 8 1 0 0.207732 -1.659497 -0.512036 9 1 0 -0.161379 -1.281728 1.888935 10 6 0 1.125055 0.576846 3.493404 11 6 0 0.430390 -0.156178 4.380717 12 6 0 0.361556 0.152413 5.827277 13 6 0 0.980345 -0.573626 6.774543 14 6 0 1.009416 -0.314420 8.221341 15 6 0 0.231826 0.679029 8.846277 16 6 0 0.309531 0.888764 10.219780 17 6 0 1.162643 0.110449 11.008402 18 6 0 1.935157 -0.883243 10.406875 19 6 0 1.856027 -1.092420 9.030958 20 1 0 2.462570 -1.867623 8.568035 21 1 0 2.599640 -1.497901 11.008538 22 1 0 1.218993 0.275845 12.080862 23 1 0 -0.302336 1.660364 10.679998 24 1 0 -0.447495 1.285694 8.254393 25 1 0 1.535721 -1.456869 6.457257 26 1 0 -0.152813 1.072695 6.107491 27 1 0 -0.044590 -1.082695 4.055030 28 1 0 1.639293 1.466672 3.858190 29 1 0 2.768860 1.868315 1.843098 30 1 0 3.131948 1.494802 -0.573016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394003 0.000000 3 C 2.440733 1.406230 0.000000 4 C 2.788518 2.410219 1.407844 0.000000 5 C 2.411758 2.780242 2.435553 1.391620 0.000000 6 C 1.395101 2.416422 2.823708 2.421616 1.398237 7 H 2.158434 3.403088 3.910297 3.405868 2.160222 8 H 3.398575 3.867215 3.415479 2.147184 1.087003 9 H 3.874612 3.400548 2.164230 1.086272 2.143214 10 C 3.768830 2.475802 1.470197 2.533894 3.802435 11 C 4.950767 3.747080 2.522912 3.066338 4.452899 12 C 6.253865 4.953896 3.887225 4.546276 5.931975 13 C 7.109399 5.827030 4.811771 5.428768 6.782940 14 C 8.460000 7.137411 6.203976 6.882677 8.242666 15 C 9.147743 7.785206 6.881812 7.613484 8.998521 16 C 10.468573 9.095066 8.242408 8.998695 10.381624 17 C 11.140886 9.786726 8.955838 9.696336 11.058396 18 C 10.600881 9.296041 8.461464 9.149267 10.469288 19 C 9.295223 8.015214 7.138505 7.786736 9.095661 20 H 9.031846 7.826584 6.968165 7.544477 8.785325 21 H 11.298606 10.029467 9.228223 9.891432 11.173299 22 H 12.189812 10.829743 10.025372 10.780401 12.142926 23 H 11.081419 9.700260 8.872169 9.646100 11.030737 24 H 8.778745 7.420996 6.509783 7.238222 8.621144 25 H 6.956274 5.767740 4.751529 5.243877 6.524679 26 H 6.660003 5.331214 4.366557 5.109116 6.479535 27 H 5.160493 4.152555 2.780539 2.791997 4.139766 28 H 4.012510 2.620761 2.166853 3.459133 4.600192 29 H 2.151226 1.087734 2.155279 3.396901 3.867973 30 H 1.086895 2.151196 3.420130 3.875385 3.400258 6 7 8 9 10 6 C 0.000000 7 H 1.086592 0.000000 8 H 2.157798 2.488993 0.000000 9 H 3.399671 4.294080 2.458376 0.000000 10 C 4.293027 5.379559 4.678276 2.771919 0.000000 11 C 5.241698 6.312078 5.123336 2.797505 1.344324 12 C 6.672983 7.752005 6.594965 4.223832 2.491995 13 C 7.528096 8.591615 7.407448 5.066963 3.480000 14 C 8.955164 10.024478 8.872644 6.511975 4.812600 15 C 9.695578 10.779605 9.646104 7.239047 5.427850 16 C 11.058110 12.142556 11.030679 8.621820 6.782810 17 C 11.727721 12.800418 11.694659 9.319650 7.529551 18 C 11.141038 12.189537 11.081931 8.781205 7.112258 19 C 9.786385 10.828973 9.700886 7.423898 5.829688 20 H 9.468522 10.474536 9.358168 7.199914 5.789323 21 H 11.829496 12.855594 11.767369 9.530851 7.934495 22 H 12.800681 13.873901 12.780817 10.402252 8.593245 23 H 11.694601 12.780791 11.685173 9.271384 7.406658 24 H 9.318314 10.401062 9.271125 6.869686 5.063832 25 H 7.289186 8.314742 7.097581 4.876514 3.617881 26 H 7.158368 8.238256 7.170286 4.831107 2.951654 27 H 5.161387 6.176891 4.610256 2.178353 2.106554 28 H 4.828862 5.893981 5.560681 3.830678 1.090550 29 H 3.399786 4.298874 4.954946 4.302462 2.663362 30 H 2.156922 2.490547 4.301669 4.961484 4.626666 11 12 13 14 15 11 C 0.000000 12 C 1.480710 0.000000 13 C 2.491409 1.344376 0.000000 14 C 3.887249 2.523727 1.470121 0.000000 15 C 4.547332 3.067331 2.534069 1.407882 0.000000 16 C 5.933058 4.454100 3.802399 2.435416 1.391595 17 C 6.673342 5.242858 4.292639 2.823420 2.421670 18 C 6.253602 4.951921 3.768470 2.440720 2.788816 19 C 4.953154 3.747882 2.475353 1.406240 2.410428 20 H 4.959076 4.000821 2.662336 2.155063 3.396921 21 H 7.101682 5.880308 4.626350 3.420220 3.875685 22 H 7.752469 6.313300 5.379179 3.910017 3.405817 23 H 6.596791 5.124799 4.678521 3.415473 2.147296 24 H 4.225523 2.798175 2.772319 2.164266 1.086208 25 H 2.688043 2.089337 1.090519 2.166606 3.459714 26 H 2.198181 1.090877 2.106983 2.782665 2.793541 27 H 1.090923 2.198023 2.950491 4.365698 5.112351 28 H 2.090005 2.690203 3.619688 4.754590 5.242362 29 H 4.000815 4.961161 5.786278 6.967206 7.542908 30 H 5.879083 7.102171 7.930600 9.226004 9.889352 16 17 18 19 20 16 C 0.000000 17 C 1.398392 0.000000 18 C 2.411986 1.395004 0.000000 19 C 2.780295 2.416187 1.393975 0.000000 20 H 3.868012 3.399701 2.151395 1.087719 0.000000 21 H 3.400428 2.156791 1.086895 2.151325 2.472153 22 H 2.160189 1.086601 2.158381 3.402922 4.298941 23 H 1.086990 2.157835 3.398662 3.867257 4.954976 24 H 2.143219 3.399752 3.874855 3.400690 4.302356 25 H 4.600231 4.827898 4.010995 2.619037 2.341614 26 H 4.142284 5.164811 5.164302 4.155697 4.641118 27 H 6.481990 7.157541 6.656209 5.326565 5.221990 28 H 6.524728 7.293289 6.963829 5.775244 5.829061 29 H 8.785023 9.469574 9.033516 7.827167 7.699080 30 H 11.172188 11.828941 11.298028 10.027862 9.762827 21 22 23 24 25 21 H 0.000000 22 H 2.490429 0.000000 23 H 4.301632 2.488725 0.000000 24 H 4.961728 4.294047 2.458660 0.000000 25 H 4.674160 5.893009 5.561217 3.832036 0.000000 26 H 6.180957 6.180452 4.612541 2.177475 3.061401 27 H 7.450881 8.237490 7.175026 4.838001 2.899669 28 H 7.799900 8.319077 7.095386 4.869706 3.913179 29 H 9.765518 10.476157 9.357686 7.196464 5.819617 30 H 11.973806 12.855578 11.766564 9.527817 7.790061 26 27 28 29 30 26 H 0.000000 27 H 2.978257 0.000000 28 H 2.902794 3.061614 0.000000 29 H 5.230127 4.638600 2.344746 0.000000 30 H 7.456339 6.176787 4.675938 2.471630 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226101 0.1448393 0.1443912 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1057098248 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005391 0.000139 0.000231 Rot= 1.000000 0.000030 0.000008 0.000115 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102287365 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012609 0.000028371 0.000008838 2 6 0.000005564 0.000012092 -0.000055300 3 6 0.000042347 0.000015423 0.000045384 4 6 0.000005147 -0.000017794 0.000028001 5 6 -0.000047117 -0.000028399 0.000036852 6 6 0.000014387 0.000011438 -0.000000529 7 1 -0.000003783 0.000000891 -0.000000232 8 1 0.000005306 0.000007530 -0.000018495 9 1 -0.000010050 0.000008966 -0.000033423 10 6 -0.003593152 0.002605434 -0.000897694 11 6 0.003637942 -0.005087399 0.001441408 12 6 0.003691261 0.005147975 -0.001058207 13 6 -0.003592315 -0.002670628 0.000490102 14 6 0.000056026 0.000017563 -0.000050198 15 6 -0.000022196 0.000022913 0.000033219 16 6 0.000014421 -0.000013020 -0.000007314 17 6 -0.000058222 0.000048876 -0.000014897 18 6 0.000027883 -0.000057599 -0.000006714 19 6 0.000013171 0.000010379 0.000013701 20 1 -0.000002466 -0.000021717 0.000007379 21 1 0.000004000 -0.000000382 -0.000007566 22 1 0.000007889 -0.000007900 0.000002502 23 1 0.000006520 -0.000001565 0.000014467 24 1 0.000007695 -0.000008704 -0.000019269 25 1 -0.000021799 -0.000015616 0.000006758 26 1 -0.000099862 -0.000020012 -0.000077319 27 1 -0.000093858 0.000020338 0.000090008 28 1 -0.000004497 -0.000005148 0.000012975 29 1 0.000001429 -0.000004959 0.000016647 30 1 -0.000004282 0.000002654 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147975 RMS 0.001170443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004693835 RMS 0.000551886 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-04 DEPred=-1.19D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 9.9379D-01 5.0088D-01 Trust test= 1.01D+00 RLast= 1.67D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00156 0.00772 0.01728 0.01815 Eigenvalues --- 0.01963 0.02045 0.02067 0.02088 0.02096 Eigenvalues --- 0.02146 0.02165 0.02168 0.02231 0.02329 Eigenvalues --- 0.02364 0.02465 0.02486 0.02564 0.02595 Eigenvalues --- 0.02628 0.02727 0.02765 0.02804 0.02852 Eigenvalues --- 0.03028 0.11920 0.11979 0.12169 0.12461 Eigenvalues --- 0.13137 0.13340 0.14179 0.14727 0.14904 Eigenvalues --- 0.15187 0.15635 0.15862 0.15976 0.16019 Eigenvalues --- 0.16809 0.17947 0.19498 0.20537 0.20807 Eigenvalues --- 0.21988 0.22252 0.22504 0.22954 0.23238 Eigenvalues --- 0.23748 0.25350 0.33018 0.33577 0.33916 Eigenvalues --- 0.34796 0.34915 0.34994 0.35079 0.35106 Eigenvalues --- 0.35143 0.35183 0.35200 0.35213 0.35226 Eigenvalues --- 0.35326 0.35385 0.35431 0.35883 0.37665 Eigenvalues --- 0.38442 0.41739 0.42218 0.42555 0.42969 Eigenvalues --- 0.44556 0.45675 0.46416 0.48094 0.48861 Eigenvalues --- 0.48996 0.57407 0.578981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62802443D-06 EMin= 1.24439227D-03 Quartic linear search produced a step of 0.04906. Iteration 1 RMS(Cart)= 0.00856471 RMS(Int)= 0.00002088 Iteration 2 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 -0.00002 0.00001 -0.00007 -0.00006 2.63423 R2 2.63636 0.00001 -0.00001 0.00002 0.00001 2.63637 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.65739 0.00003 -0.00002 0.00009 0.00006 2.65745 R5 2.05552 0.00000 0.00000 0.00002 0.00002 2.05554 R6 2.66044 0.00002 -0.00002 0.00008 0.00006 2.66050 R7 2.77827 -0.00003 0.00007 -0.00027 -0.00019 2.77808 R8 2.62978 -0.00001 0.00001 -0.00004 -0.00003 2.62975 R9 2.05276 -0.00001 0.00000 -0.00005 -0.00004 2.05271 R10 2.64228 0.00003 -0.00001 0.00011 0.00010 2.64238 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.54040 0.00015 -0.00009 0.00027 0.00017 2.54058 R14 2.06084 0.00000 -0.00001 0.00001 0.00001 2.06085 R15 2.79814 -0.00015 0.00027 -0.00050 -0.00023 2.79791 R16 2.06154 0.00000 0.00001 0.00003 0.00004 2.06159 R17 2.54050 0.00013 -0.00009 0.00023 0.00014 2.54064 R18 2.06146 0.00001 0.00001 0.00004 0.00005 2.06151 R19 2.77813 -0.00003 0.00006 -0.00013 -0.00006 2.77807 R20 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06077 R21 2.66051 0.00002 -0.00002 0.00013 0.00011 2.66062 R22 2.65741 0.00002 -0.00002 0.00009 0.00007 2.65747 R23 2.62973 -0.00001 0.00001 -0.00010 -0.00009 2.62965 R24 2.05264 0.00000 0.00000 -0.00002 -0.00002 2.05262 R25 2.64258 -0.00002 0.00000 -0.00004 -0.00004 2.64254 R26 2.05411 0.00000 0.00000 0.00002 0.00001 2.05413 R27 2.63617 0.00005 -0.00001 0.00010 0.00009 2.63626 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R29 2.63423 -0.00001 0.00000 -0.00001 -0.00001 2.63422 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R31 2.05549 0.00001 0.00000 0.00003 0.00003 2.05552 A1 2.09581 -0.00002 0.00000 -0.00012 -0.00011 2.09570 A2 2.08980 0.00001 -0.00001 0.00007 0.00006 2.08986 A3 2.09757 0.00001 0.00000 0.00005 0.00005 2.09762 A4 2.11698 0.00001 0.00000 0.00010 0.00010 2.11707 A5 2.08872 0.00001 -0.00001 0.00010 0.00009 2.08880 A6 2.07748 -0.00002 0.00001 -0.00020 -0.00018 2.07730 A7 2.05685 0.00000 0.00000 0.00000 -0.00001 2.05685 A8 2.07308 -0.00003 -0.00001 -0.00018 -0.00019 2.07289 A9 2.15326 0.00002 0.00001 0.00018 0.00020 2.15345 A10 2.11041 -0.00001 0.00001 -0.00006 -0.00005 2.11036 A11 2.09160 0.00003 0.00000 0.00028 0.00028 2.09188 A12 2.08111 -0.00002 -0.00001 -0.00022 -0.00023 2.08089 A13 2.10235 0.00000 0.00000 0.00001 0.00001 2.10235 A14 2.08660 0.00002 -0.00001 0.00016 0.00015 2.08674 A15 2.09423 -0.00002 0.00001 -0.00017 -0.00015 2.09407 A16 2.08393 0.00002 -0.00001 0.00008 0.00007 2.08400 A17 2.10048 -0.00001 0.00000 -0.00003 -0.00002 2.10046 A18 2.09877 -0.00001 0.00000 -0.00005 -0.00005 2.09872 A19 2.22213 0.00011 -0.00001 0.00090 0.00089 2.22302 A20 2.00345 -0.00004 0.00000 -0.00023 -0.00024 2.00321 A21 2.05759 -0.00007 0.00002 -0.00067 -0.00066 2.05693 A22 2.15940 0.00010 0.00009 0.00014 0.00020 2.15960 A23 2.08407 0.00028 0.00022 0.00083 0.00103 2.08510 A24 2.03579 -0.00019 -0.00001 -0.00091 -0.00094 2.03485 A25 2.15846 0.00014 0.00003 0.00043 0.00044 2.15889 A26 2.03609 -0.00020 0.00003 -0.00097 -0.00097 2.03512 A27 2.08476 0.00025 0.00025 0.00061 0.00084 2.08560 A28 2.22347 -0.00003 0.00004 0.00027 0.00031 2.22379 A29 2.05648 0.00002 -0.00002 -0.00015 -0.00017 2.05631 A30 2.00321 0.00001 -0.00002 -0.00012 -0.00014 2.00307 A31 2.15356 -0.00004 0.00003 0.00007 0.00010 2.15366 A32 2.07254 0.00004 -0.00004 -0.00001 -0.00004 2.07250 A33 2.05708 0.00001 0.00001 -0.00006 -0.00005 2.05703 A34 2.11020 0.00000 0.00000 0.00004 0.00004 2.11023 A35 2.09168 -0.00002 0.00001 -0.00010 -0.00009 2.09160 A36 2.08125 0.00002 0.00000 0.00006 0.00006 2.08130 A37 2.10226 0.00000 0.00000 -0.00001 -0.00001 2.10225 A38 2.08683 0.00002 0.00000 0.00012 0.00012 2.08695 A39 2.09408 -0.00001 0.00000 -0.00011 -0.00011 2.09397 A40 2.08418 0.00002 0.00000 0.00006 0.00006 2.08424 A41 2.09847 0.00000 -0.00001 0.00003 0.00002 2.09850 A42 2.10052 -0.00002 0.00001 -0.00009 -0.00008 2.10044 A43 2.09563 -0.00001 0.00000 -0.00006 -0.00006 2.09557 A44 2.09750 0.00001 0.00000 0.00006 0.00006 2.09756 A45 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A46 2.11698 -0.00001 0.00000 0.00004 0.00004 2.11702 A47 2.07714 0.00002 0.00000 0.00006 0.00006 2.07720 A48 2.08905 -0.00001 0.00000 -0.00010 -0.00009 2.08896 D1 0.00426 0.00000 0.00000 -0.00031 -0.00030 0.00395 D2 3.14077 0.00000 0.00000 -0.00017 -0.00017 3.14060 D3 -3.13900 0.00000 0.00001 -0.00025 -0.00023 -3.13923 D4 -0.00249 0.00000 0.00001 -0.00011 -0.00010 -0.00259 D5 0.00243 0.00000 0.00000 0.00005 0.00004 0.00248 D6 3.13882 0.00000 0.00001 0.00012 0.00013 3.13895 D7 -3.13749 0.00000 -0.00001 -0.00001 -0.00003 -3.13751 D8 -0.00110 0.00000 0.00000 0.00007 0.00006 -0.00104 D9 -0.01014 0.00000 -0.00001 0.00048 0.00048 -0.00966 D10 3.13082 0.00001 -0.00001 0.00065 0.00064 3.13145 D11 3.13650 0.00000 0.00000 0.00035 0.00034 3.13684 D12 -0.00572 0.00001 -0.00001 0.00051 0.00050 -0.00522 D13 0.00960 0.00000 0.00001 -0.00042 -0.00041 0.00919 D14 -3.11990 0.00001 -0.00003 -0.00045 -0.00049 -3.12039 D15 -3.13133 -0.00001 0.00001 -0.00059 -0.00057 -3.13190 D16 0.02236 0.00000 -0.00003 -0.00062 -0.00065 0.02170 D17 -2.98675 0.00000 0.00008 -0.00676 -0.00668 -2.99343 D18 0.14750 -0.00001 -0.00006 -0.00687 -0.00693 0.14057 D19 0.15417 0.00000 0.00008 -0.00659 -0.00651 0.14766 D20 -2.99476 -0.00001 -0.00007 -0.00670 -0.00676 -3.00152 D21 -0.00322 0.00000 -0.00001 0.00017 0.00016 -0.00306 D22 -3.13911 0.00000 -0.00001 -0.00001 -0.00002 -3.13913 D23 3.12635 -0.00001 0.00003 0.00021 0.00025 3.12660 D24 -0.00954 -0.00001 0.00003 0.00003 0.00006 -0.00948 D25 -0.00294 0.00000 0.00001 0.00002 0.00002 -0.00292 D26 -3.13933 0.00000 0.00000 -0.00006 -0.00006 -3.13939 D27 3.13292 0.00000 0.00001 0.00020 0.00021 3.13314 D28 -0.00347 0.00000 0.00000 0.00012 0.00012 -0.00334 D29 3.09825 0.00117 0.00153 -0.00061 0.00093 3.09917 D30 0.05500 -0.00121 -0.00137 -0.00133 -0.00271 0.05229 D31 -0.03581 0.00118 0.00167 -0.00049 0.00118 -0.03462 D32 -3.07905 -0.00120 -0.00123 -0.00122 -0.00245 -3.08150 D33 -1.88495 -0.00469 0.00000 0.00000 0.00000 -1.88495 D34 1.16134 -0.00235 0.00289 0.00098 0.00387 1.16521 D35 1.16080 -0.00235 0.00285 0.00080 0.00364 1.16443 D36 -2.07609 0.00000 0.00574 0.00177 0.00750 -2.06859 D37 3.09817 0.00117 0.00160 -0.00076 0.00084 3.09901 D38 -0.03621 0.00116 0.00174 -0.00143 0.00031 -0.03589 D39 0.05439 -0.00122 -0.00135 -0.00168 -0.00304 0.05135 D40 -3.07999 -0.00122 -0.00121 -0.00235 -0.00356 -3.08355 D41 0.14085 0.00000 -0.00004 -0.00924 -0.00928 0.13157 D42 -2.99898 -0.00002 -0.00003 -0.00963 -0.00966 -3.00864 D43 -3.00777 0.00000 -0.00018 -0.00858 -0.00877 -3.01653 D44 0.13559 -0.00001 -0.00018 -0.00898 -0.00915 0.12643 D45 -3.13076 -0.00001 0.00001 -0.00099 -0.00098 -3.13173 D46 0.02238 -0.00001 -0.00002 -0.00158 -0.00161 0.02078 D47 0.00909 0.00000 0.00000 -0.00060 -0.00060 0.00850 D48 -3.12096 0.00000 -0.00003 -0.00119 -0.00122 -3.12218 D49 3.13052 0.00001 0.00000 0.00104 0.00104 3.13156 D50 -0.00534 0.00000 0.00001 0.00027 0.00028 -0.00506 D51 -0.00941 0.00000 0.00000 0.00067 0.00068 -0.00874 D52 3.13792 -0.00001 0.00002 -0.00011 -0.00009 3.13783 D53 -0.00310 0.00000 -0.00001 0.00016 0.00015 -0.00295 D54 -3.13925 0.00000 -0.00002 -0.00014 -0.00016 -3.13941 D55 3.12701 0.00000 0.00003 0.00075 0.00078 3.12779 D56 -0.00913 0.00000 0.00002 0.00045 0.00046 -0.00867 D57 -0.00287 0.00000 0.00000 0.00023 0.00023 -0.00264 D58 -3.13935 0.00000 0.00000 -0.00015 -0.00015 -3.13950 D59 3.13325 0.00000 0.00002 0.00053 0.00054 3.13380 D60 -0.00323 0.00000 0.00001 0.00015 0.00017 -0.00307 D61 0.00258 0.00000 0.00000 -0.00015 -0.00015 0.00243 D62 -3.13761 0.00000 0.00000 -0.00030 -0.00030 -3.13790 D63 3.13906 0.00000 0.00001 0.00022 0.00023 3.13928 D64 -0.00113 0.00000 0.00001 0.00008 0.00008 -0.00105 D65 0.00370 0.00000 -0.00001 -0.00030 -0.00031 0.00339 D66 3.13952 0.00001 -0.00002 0.00048 0.00046 3.13998 D67 -3.13930 0.00000 -0.00001 -0.00016 -0.00017 -3.13946 D68 -0.00348 0.00001 -0.00002 0.00062 0.00060 -0.00287 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.028265 0.001800 NO RMS Displacement 0.008565 0.001200 NO Predicted change in Energy=-1.113526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406617 0.888496 -0.037619 2 6 0 2.201317 1.097653 1.325195 3 6 0 1.289160 0.314924 2.055183 4 6 0 0.577465 -0.683106 1.362696 5 6 0 0.780980 -0.892733 0.002110 6 6 0 1.697745 -0.109848 -0.706299 7 1 0 1.852498 -0.275083 -1.769047 8 1 0 0.217820 -1.667940 -0.511199 9 1 0 -0.149800 -1.293467 1.890410 10 6 0 1.125836 0.574949 3.492851 11 6 0 0.432139 -0.158106 4.381034 12 6 0 0.363365 0.151263 5.827309 13 6 0 0.982920 -0.573279 6.775323 14 6 0 1.011167 -0.313584 8.222017 15 6 0 0.239929 0.686030 8.845123 16 6 0 0.315767 0.895015 10.218798 17 6 0 1.160721 0.109963 11.009485 18 6 0 1.927205 -0.889572 10.409823 19 6 0 1.850003 -1.097917 9.033673 20 1 0 2.451506 -1.877988 8.572314 21 1 0 2.585516 -1.509300 11.013056 22 1 0 1.215756 0.274880 12.082090 23 1 0 -0.290937 1.671521 10.677614 24 1 0 -0.432538 1.298516 8.251426 25 1 0 1.539397 -1.456051 6.458676 26 1 0 -0.155290 1.069530 6.106339 27 1 0 -0.045346 -1.083755 4.056465 28 1 0 1.640054 1.464786 3.857646 29 1 0 2.758165 1.877221 1.840347 30 1 0 3.119541 1.506982 -0.576642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393972 0.000000 3 C 2.440802 1.406264 0.000000 4 C 2.788658 2.410271 1.407875 0.000000 5 C 2.411856 2.780207 2.435528 1.391603 0.000000 6 C 1.395106 2.416322 2.823678 2.421651 1.398288 7 H 2.158426 3.403001 3.910268 3.405878 2.160241 8 H 3.398598 3.867183 3.415528 2.147260 1.087004 9 H 3.874728 3.400687 2.164411 1.086248 2.143039 10 C 3.768678 2.475604 1.470094 2.533964 3.802406 11 C 4.951609 3.747676 2.523455 3.067101 4.453801 12 C 6.254260 4.954064 3.887520 4.546952 5.932729 13 C 7.111953 5.829271 4.812734 5.428903 6.783749 14 C 8.462498 7.139622 6.205010 6.882945 8.243499 15 C 9.145417 7.782403 6.880544 7.614143 8.999118 16 C 10.467367 9.093543 8.241881 8.999416 10.382350 17 C 11.144365 9.789986 8.957568 9.696890 11.059472 18 C 10.608506 9.303475 8.465100 9.149586 10.470642 19 C 9.302903 8.022754 7.142128 7.786868 9.096926 20 H 9.043584 7.838225 6.973730 7.544426 8.786910 21 H 11.309237 10.039843 9.233191 9.891628 11.174857 22 H 12.193524 10.833239 10.027255 10.781027 12.144063 23 H 11.077280 9.695792 8.870364 9.647076 11.031355 24 H 8.771384 7.412841 6.505776 7.238890 8.621219 25 H 6.960663 5.771670 4.752865 5.243260 6.525318 26 H 6.659156 5.330452 4.366661 5.109874 6.479869 27 H 5.163663 4.155222 2.782506 2.793708 4.142113 28 H 4.011585 2.619753 2.166605 3.459380 4.600116 29 H 2.151260 1.087744 2.155203 3.396892 3.867948 30 H 1.086891 2.151202 3.420205 3.875522 3.400361 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 2.157751 2.488856 0.000000 9 H 3.399598 4.293940 2.458271 0.000000 10 C 4.292888 5.379421 4.678403 2.772371 0.000000 11 C 5.242618 6.313050 5.124400 2.798376 1.344415 12 C 6.673588 7.752671 6.596011 4.224897 2.492100 13 C 7.529968 8.593681 7.407905 5.065976 3.480441 14 C 8.956993 10.026499 8.873147 6.511319 4.813278 15 C 9.694757 10.778902 9.647923 7.241432 5.426231 16 C 11.057909 12.142450 11.032278 8.623703 6.782109 17 C 11.730145 12.803034 11.695133 9.319046 7.531083 18 C 11.145796 12.194591 11.081361 8.778239 7.115582 19 C 9.791145 10.834012 9.700182 7.420490 5.832976 20 H 9.475607 10.481978 9.356478 7.194186 5.794415 21 H 11.835956 12.862455 11.766035 9.526343 7.939032 22 H 12.803250 13.876667 12.781289 10.401673 8.594949 23 H 11.692801 12.779004 11.687615 9.275022 7.404764 24 H 9.314635 10.397475 9.273964 6.874652 5.059260 25 H 7.292064 8.317941 7.097226 4.873282 3.618302 26 H 7.157982 8.237773 7.171106 4.832996 2.952323 27 H 5.164376 6.179996 4.612383 2.178689 2.107279 28 H 4.828291 5.893382 5.560892 3.831652 1.090553 29 H 3.399756 4.298880 4.954925 4.302560 2.662927 30 H 2.156955 2.490579 4.301673 4.961597 4.626481 11 12 13 14 15 11 C 0.000000 12 C 1.480591 0.000000 13 C 2.491656 1.344448 0.000000 14 C 3.887493 2.523957 1.470089 0.000000 15 C 4.547263 3.067314 2.534160 1.407941 0.000000 16 C 5.933135 4.454280 3.802433 2.435452 1.391549 17 C 6.673759 5.243323 4.292616 2.823426 2.421605 18 C 6.254323 4.952612 3.768461 2.440774 2.788854 19 C 4.953851 3.748509 2.475323 1.406275 2.410468 20 H 4.960108 4.001656 2.662365 2.155144 3.397012 21 H 7.102568 5.881105 4.626319 3.420264 3.875717 22 H 7.752922 6.313805 5.379159 3.910026 3.405765 23 H 6.596763 5.124915 4.678643 3.415562 2.147331 24 H 4.224849 2.797498 2.772366 2.164258 1.086198 25 H 2.688360 2.089291 1.090513 2.166479 3.460095 26 H 2.197462 1.090906 2.107578 2.783832 2.793602 27 H 1.090946 2.197317 2.951289 4.365915 5.113196 28 H 2.089682 2.689767 3.619167 4.754559 5.238487 29 H 4.001005 4.960832 5.788820 6.969745 7.538391 30 H 5.879898 7.102469 7.933727 9.229090 9.886141 16 17 18 19 20 16 C 0.000000 17 C 1.398371 0.000000 18 C 2.412048 1.395049 0.000000 19 C 2.780320 2.416178 1.393971 0.000000 20 H 3.868053 3.399688 2.151348 1.087736 0.000000 21 H 3.400491 2.156865 1.086889 2.151318 2.472065 22 H 2.160187 1.086604 2.158375 3.402894 4.298889 23 H 1.086997 2.157756 3.398685 3.867292 4.955027 24 H 2.143204 3.399709 3.874892 3.400705 4.302425 25 H 4.600358 4.827593 4.010343 2.618272 2.340393 26 H 4.143026 5.166575 5.166705 4.157922 4.643736 27 H 6.482305 7.157098 6.655360 5.325895 5.220917 28 H 6.522471 7.294800 6.968248 5.779514 5.836154 29 H 8.782281 9.473548 9.043315 7.837101 7.714598 30 H 11.170370 11.833299 11.307853 10.037698 9.777919 21 22 23 24 25 21 H 0.000000 22 H 2.490457 0.000000 23 H 4.301642 2.488630 0.000000 24 H 4.961762 4.294029 2.458774 0.000000 25 H 4.673283 5.892677 5.561588 3.832769 0.000000 26 H 6.183709 6.182300 4.612737 2.175017 3.061808 27 H 7.449609 8.236924 7.175756 4.839714 2.901833 28 H 7.806342 8.320900 7.091081 4.860924 3.912388 29 H 9.779413 10.480449 9.350755 7.184526 5.824523 30 H 11.987670 12.860247 11.760812 9.518167 7.795648 26 27 28 29 30 26 H 0.000000 27 H 2.975014 0.000000 28 H 2.904498 3.061889 0.000000 29 H 5.228697 4.640930 2.343026 0.000000 30 H 7.455073 6.180138 4.674780 2.471741 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3249091 0.1448379 0.1442816 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0593625537 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000110 -0.000162 0.000050 Rot= 1.000000 0.000002 -0.000014 -0.000021 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102288429 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002355 -0.000006210 -0.000002953 2 6 0.000004412 0.000004481 0.000002731 3 6 -0.000005972 -0.000001243 -0.000010872 4 6 -0.000004051 0.000005381 -0.000001747 5 6 -0.000007212 0.000001574 0.000002708 6 6 -0.000002561 0.000008299 0.000003045 7 1 -0.000003652 -0.000000358 -0.000000969 8 1 0.000000591 0.000004532 -0.000004732 9 1 -0.000002044 0.000003342 0.000003680 10 6 -0.003546528 0.002499943 -0.000690158 11 6 0.003545905 -0.005041480 0.001245418 12 6 0.003576830 0.005082281 -0.000912012 13 6 -0.003571070 -0.002537387 0.000371709 14 6 0.000003771 -0.000010901 0.000010939 15 6 0.000006075 -0.000009809 -0.000013218 16 6 0.000009327 -0.000001352 0.000006174 17 6 -0.000002522 0.000006733 -0.000000301 18 6 -0.000000722 -0.000005127 0.000000333 19 6 -0.000011129 0.000002571 -0.000007108 20 1 0.000001204 -0.000000292 -0.000001055 21 1 -0.000000036 -0.000002027 -0.000001434 22 1 0.000002813 -0.000005231 0.000001192 23 1 0.000002331 -0.000003531 0.000001576 24 1 0.000002993 0.000004552 -0.000000106 25 1 0.000001117 -0.000000335 -0.000000968 26 1 0.000001542 0.000001874 -0.000002005 27 1 -0.000001954 0.000002521 -0.000003307 28 1 0.000001641 -0.000000528 0.000001701 29 1 -0.000001860 -0.000001891 0.000003035 30 1 -0.000001593 -0.000000385 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.005082281 RMS 0.001143244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004589566 RMS 0.000538787 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-06 DEPred=-1.11D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 9.9379D-01 7.7138D-02 Trust test= 9.56D-01 RLast= 2.57D-02 DXMaxT set to 5.91D-01 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00156 0.00728 0.01728 0.01817 Eigenvalues --- 0.01964 0.02044 0.02067 0.02088 0.02095 Eigenvalues --- 0.02146 0.02166 0.02168 0.02233 0.02329 Eigenvalues --- 0.02367 0.02471 0.02490 0.02565 0.02602 Eigenvalues --- 0.02634 0.02728 0.02765 0.02816 0.02885 Eigenvalues --- 0.03021 0.11932 0.12020 0.12232 0.12463 Eigenvalues --- 0.13111 0.13319 0.14158 0.14740 0.14924 Eigenvalues --- 0.15133 0.15634 0.15861 0.15977 0.16020 Eigenvalues --- 0.16799 0.17699 0.19465 0.20569 0.20807 Eigenvalues --- 0.21992 0.22253 0.22482 0.22961 0.23286 Eigenvalues --- 0.23814 0.25233 0.33109 0.33520 0.33916 Eigenvalues --- 0.34795 0.34914 0.34993 0.35080 0.35106 Eigenvalues --- 0.35141 0.35183 0.35201 0.35213 0.35226 Eigenvalues --- 0.35326 0.35377 0.35429 0.35875 0.37697 Eigenvalues --- 0.38420 0.41739 0.42234 0.42540 0.42943 Eigenvalues --- 0.44599 0.45672 0.46417 0.48076 0.48866 Eigenvalues --- 0.48996 0.57422 0.581221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.35882953D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98449 0.01551 Iteration 1 RMS(Cart)= 0.00155695 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 0.00000 0.00000 0.00001 0.00001 2.63423 R2 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66050 0.00000 0.00000 -0.00001 -0.00001 2.66049 R7 2.77808 0.00001 0.00000 0.00003 0.00003 2.77811 R8 2.62975 0.00000 0.00000 0.00001 0.00001 2.62976 R9 2.05271 0.00000 0.00000 0.00000 0.00000 2.05272 R10 2.64238 0.00000 0.00000 -0.00001 -0.00001 2.64237 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.54058 -0.00001 0.00000 -0.00002 -0.00002 2.54055 R14 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R15 2.79791 0.00000 0.00000 -0.00001 -0.00001 2.79790 R16 2.06159 0.00000 0.00000 0.00001 0.00001 2.06159 R17 2.54064 -0.00002 0.00000 -0.00003 -0.00003 2.54060 R18 2.06151 0.00000 0.00000 0.00001 0.00000 2.06152 R19 2.77807 0.00000 0.00000 0.00001 0.00001 2.77808 R20 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.66062 -0.00001 0.00000 -0.00002 -0.00002 2.66060 R22 2.65747 -0.00001 0.00000 -0.00003 -0.00003 2.65745 R23 2.62965 0.00000 0.00000 0.00001 0.00002 2.62966 R24 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R25 2.64254 -0.00001 0.00000 -0.00002 -0.00002 2.64252 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63422 0.00000 0.00000 0.00000 0.00000 2.63423 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09570 0.00000 0.00000 -0.00001 0.00000 2.09570 A2 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A3 2.09762 0.00000 0.00000 -0.00001 -0.00001 2.09761 A4 2.11707 0.00000 0.00000 -0.00002 -0.00002 2.11705 A5 2.08880 0.00001 0.00000 0.00004 0.00004 2.08884 A6 2.07730 0.00000 0.00000 -0.00002 -0.00002 2.07728 A7 2.05685 0.00000 0.00000 0.00003 0.00003 2.05688 A8 2.07289 0.00000 0.00000 0.00002 0.00003 2.07292 A9 2.15345 0.00000 0.00000 -0.00005 -0.00006 2.15339 A10 2.11036 0.00000 0.00000 -0.00001 -0.00001 2.11035 A11 2.09188 0.00000 0.00000 -0.00003 -0.00003 2.09185 A12 2.08089 0.00000 0.00000 0.00004 0.00004 2.08093 A13 2.10235 0.00000 0.00000 -0.00001 -0.00001 2.10234 A14 2.08674 0.00001 0.00000 0.00004 0.00004 2.08678 A15 2.09407 -0.00001 0.00000 -0.00003 -0.00003 2.09404 A16 2.08400 0.00000 0.00000 0.00002 0.00002 2.08401 A17 2.10046 0.00000 0.00000 0.00001 0.00001 2.10046 A18 2.09872 0.00000 0.00000 -0.00003 -0.00003 2.09870 A19 2.22302 -0.00001 -0.00001 -0.00008 -0.00009 2.22293 A20 2.00321 0.00000 0.00000 0.00006 0.00006 2.00327 A21 2.05693 0.00000 0.00001 0.00002 0.00003 2.05696 A22 2.15960 0.00006 0.00000 0.00002 0.00002 2.15962 A23 2.08510 0.00018 -0.00002 0.00000 -0.00002 2.08508 A24 2.03485 -0.00005 0.00001 0.00002 0.00004 2.03489 A25 2.15889 0.00008 -0.00001 0.00019 0.00018 2.15908 A26 2.03512 -0.00007 0.00001 -0.00014 -0.00012 2.03500 A27 2.08560 0.00017 -0.00001 -0.00003 -0.00004 2.08556 A28 2.22379 -0.00002 0.00000 -0.00009 -0.00009 2.22369 A29 2.05631 0.00001 0.00000 0.00005 0.00005 2.05636 A30 2.00307 0.00001 0.00000 0.00004 0.00004 2.00312 A31 2.15366 -0.00002 0.00000 -0.00006 -0.00006 2.15360 A32 2.07250 0.00002 0.00000 0.00006 0.00006 2.07255 A33 2.05703 0.00000 0.00000 0.00001 0.00001 2.05703 A34 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A35 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A36 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A37 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A38 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.08424 0.00000 0.00000 -0.00001 -0.00001 2.08423 A41 2.09850 0.00000 0.00000 0.00002 0.00002 2.09851 A42 2.10044 0.00000 0.00000 -0.00001 -0.00001 2.10043 A43 2.09557 0.00000 0.00000 0.00001 0.00001 2.09557 A44 2.09756 0.00000 0.00000 -0.00001 -0.00001 2.09756 A45 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A46 2.11702 0.00000 0.00000 0.00000 0.00000 2.11701 A47 2.07720 0.00000 0.00000 0.00001 0.00001 2.07720 A48 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 D1 0.00395 0.00000 0.00000 0.00006 0.00007 0.00402 D2 3.14060 0.00000 0.00000 0.00004 0.00004 3.14064 D3 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D4 -0.00259 0.00000 0.00000 -0.00003 -0.00002 -0.00261 D5 0.00248 0.00000 0.00000 -0.00002 -0.00002 0.00246 D6 3.13895 0.00000 0.00000 -0.00003 -0.00004 3.13891 D7 -3.13751 0.00000 0.00000 0.00005 0.00005 -3.13747 D8 -0.00104 0.00000 0.00000 0.00003 0.00003 -0.00101 D9 -0.00966 0.00000 -0.00001 -0.00009 -0.00010 -0.00976 D10 3.13145 0.00000 -0.00001 -0.00001 -0.00002 3.13144 D11 3.13684 0.00000 -0.00001 -0.00006 -0.00007 3.13677 D12 -0.00522 0.00000 -0.00001 0.00002 0.00001 -0.00521 D13 0.00919 0.00000 0.00001 0.00007 0.00008 0.00927 D14 -3.12039 0.00000 0.00001 0.00014 0.00015 -3.12024 D15 -3.13190 0.00000 0.00001 -0.00002 -0.00001 -3.13191 D16 0.02170 0.00000 0.00001 0.00005 0.00006 0.02177 D17 -2.99343 0.00000 0.00010 0.00130 0.00140 -2.99203 D18 0.14057 0.00000 0.00011 0.00127 0.00137 0.14194 D19 0.14766 0.00000 0.00010 0.00139 0.00149 0.14915 D20 -3.00152 0.00000 0.00010 0.00135 0.00146 -3.00007 D21 -0.00306 0.00000 0.00000 -0.00003 -0.00003 -0.00309 D22 -3.13913 0.00000 0.00000 -0.00002 -0.00002 -3.13915 D23 3.12660 0.00000 0.00000 -0.00010 -0.00010 3.12650 D24 -0.00948 0.00000 0.00000 -0.00008 -0.00009 -0.00956 D25 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00291 D26 -3.13939 0.00000 0.00000 0.00002 0.00002 -3.13938 D27 3.13314 0.00000 0.00000 -0.00001 -0.00001 3.13312 D28 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D29 3.09917 0.00117 -0.00001 0.00055 0.00054 3.09971 D30 0.05229 -0.00115 0.00004 0.00005 0.00009 0.05238 D31 -0.03462 0.00117 -0.00002 0.00059 0.00057 -0.03405 D32 -3.08150 -0.00116 0.00004 0.00008 0.00012 -3.08138 D33 -1.88495 -0.00459 0.00000 0.00000 0.00000 -1.88496 D34 1.16521 -0.00232 -0.00006 0.00034 0.00028 1.16549 D35 1.16443 -0.00232 -0.00006 0.00049 0.00043 1.16487 D36 -2.06859 -0.00005 -0.00012 0.00083 0.00072 -2.06787 D37 3.09901 0.00116 -0.00001 0.00025 0.00024 3.09925 D38 -0.03589 0.00116 0.00000 0.00033 0.00032 -0.03557 D39 0.05135 -0.00115 0.00005 -0.00010 -0.00005 0.05130 D40 -3.08355 -0.00116 0.00006 -0.00002 0.00003 -3.08352 D41 0.13157 0.00000 0.00014 0.00035 0.00050 0.13207 D42 -3.00864 0.00000 0.00015 0.00038 0.00053 -3.00811 D43 -3.01653 0.00000 0.00014 0.00028 0.00041 -3.01612 D44 0.12643 0.00000 0.00014 0.00031 0.00045 0.12688 D45 -3.13173 0.00000 0.00002 0.00002 0.00004 -3.13170 D46 0.02078 0.00000 0.00002 0.00001 0.00003 0.02081 D47 0.00850 0.00000 0.00001 0.00000 0.00000 0.00850 D48 -3.12218 0.00000 0.00002 -0.00002 0.00000 -3.12218 D49 3.13156 0.00000 -0.00002 -0.00003 -0.00005 3.13151 D50 -0.00506 0.00000 0.00000 0.00006 0.00005 -0.00501 D51 -0.00874 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D52 3.13783 0.00000 0.00000 0.00008 0.00009 3.13791 D53 -0.00295 0.00000 0.00000 0.00001 0.00001 -0.00294 D54 -3.13941 0.00000 0.00000 0.00007 0.00007 -3.13934 D55 3.12779 0.00000 -0.00001 0.00003 0.00001 3.12780 D56 -0.00867 0.00000 -0.00001 0.00009 0.00008 -0.00859 D57 -0.00264 0.00000 0.00000 0.00000 -0.00001 -0.00265 D58 -3.13950 0.00000 0.00000 0.00002 0.00002 -3.13948 D59 3.13380 0.00000 -0.00001 -0.00006 -0.00007 3.13372 D60 -0.00307 0.00000 0.00000 -0.00004 -0.00004 -0.00311 D61 0.00243 0.00000 0.00000 -0.00001 -0.00001 0.00242 D62 -3.13790 0.00000 0.00000 -0.00005 -0.00004 -3.13794 D63 3.13928 0.00000 0.00000 -0.00003 -0.00003 3.13925 D64 -0.00105 0.00000 0.00000 -0.00007 -0.00007 -0.00112 D65 0.00339 0.00000 0.00000 0.00001 0.00002 0.00340 D66 3.13998 0.00000 -0.00001 -0.00008 -0.00009 3.13989 D67 -3.13946 0.00000 0.00000 0.00005 0.00005 -3.13941 D68 -0.00287 0.00000 -0.00001 -0.00004 -0.00005 -0.00292 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005474 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-4.429245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407355 0.887646 -0.037616 2 6 0 2.202485 1.096633 1.325293 3 6 0 1.289348 0.314881 2.055098 4 6 0 0.576143 -0.681881 1.362349 5 6 0 0.779217 -0.891317 0.001662 6 6 0 1.697003 -0.109466 -0.706558 7 1 0 1.851386 -0.274548 -1.769386 8 1 0 0.214924 -1.665530 -0.511897 9 1 0 -0.151979 -1.291320 1.889949 10 6 0 1.126497 0.574589 3.492893 11 6 0 0.433091 -0.158748 4.381052 12 6 0 0.364168 0.150550 5.827329 13 6 0 0.983897 -0.573612 6.775494 14 6 0 1.011551 -0.313773 8.222181 15 6 0 0.239071 0.685070 8.844958 16 6 0 0.314362 0.894342 10.218627 17 6 0 1.160002 0.110349 11.009618 18 6 0 1.927724 -0.888422 10.410266 19 6 0 1.851056 -1.097060 9.034129 20 1 0 2.453587 -1.876479 8.573011 21 1 0 2.586614 -1.507305 11.013732 22 1 0 1.214604 0.275456 12.082217 23 1 0 -0.293354 1.670197 10.677198 24 1 0 -0.433931 1.296733 8.251015 25 1 0 1.541046 -1.456030 6.459041 26 1 0 -0.155122 1.068490 6.106266 27 1 0 -0.044372 -1.084365 4.056348 28 1 0 1.640816 1.464330 3.857777 29 1 0 2.760438 1.875252 1.840679 30 1 0 3.121052 1.505338 -0.576525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393976 0.000000 3 C 2.440789 1.406261 0.000000 4 C 2.788665 2.410285 1.407869 0.000000 5 C 2.411864 2.780223 2.435518 1.391607 0.000000 6 C 1.395105 2.416321 2.823650 2.421644 1.398284 7 H 2.158430 3.403005 3.910241 3.405866 2.160222 8 H 3.398589 3.867197 3.415535 2.147287 1.087003 9 H 3.874737 3.400685 2.164388 1.086250 2.143072 10 C 3.768700 2.475635 1.470110 2.533935 3.802391 11 C 4.951494 3.747586 2.523403 3.067035 4.453708 12 C 6.254239 4.954070 3.887504 4.546858 5.932634 13 C 7.111961 5.829182 4.812989 5.429561 6.784367 14 C 8.462619 7.139652 6.205263 6.883486 8.244057 15 C 9.145633 7.782656 6.880575 7.613909 8.998924 16 C 10.467626 9.093806 8.241941 8.999260 10.382247 17 C 11.144570 9.790080 8.957789 9.697335 11.059992 18 C 10.608615 9.303369 8.465477 9.150641 10.471777 19 C 9.302961 8.022589 7.142546 7.788067 9.098166 20 H 9.043529 7.837847 6.974288 7.546224 8.788747 21 H 11.309298 10.039616 9.233655 9.893054 11.176395 22 H 12.193760 10.833358 10.027475 10.781452 12.144576 23 H 11.077611 9.696201 8.870313 9.646487 11.030813 24 H 8.771639 7.413255 6.505621 7.238016 8.620389 25 H 6.960593 5.771391 4.753334 5.244674 6.526640 26 H 6.659300 5.330741 4.366507 5.109139 6.479200 27 H 5.163364 4.154970 2.782391 2.793683 4.141986 28 H 4.011762 2.619952 2.166660 3.459323 4.600114 29 H 2.151285 1.087742 2.155189 3.396892 3.867962 30 H 1.086890 2.151213 3.420200 3.875528 3.400360 6 7 8 9 10 6 C 0.000000 7 H 1.086595 0.000000 8 H 2.157727 2.488799 0.000000 9 H 3.399612 4.293952 2.458357 0.000000 10 C 4.292878 5.379412 4.678402 2.772281 0.000000 11 C 5.242488 6.312912 5.124348 2.798324 1.344404 12 C 6.673510 7.752586 6.595923 4.224731 2.492096 13 C 7.530276 8.594007 7.408757 5.066939 3.480542 14 C 8.957342 10.026877 8.873893 6.512032 4.813373 15 C 9.694757 10.778901 9.647624 7.240938 5.426263 16 C 11.057984 12.142537 11.032089 8.623310 6.782131 17 C 11.730536 12.803479 11.695821 9.319567 7.531121 18 C 11.146470 12.195351 11.082925 8.779709 7.115646 19 C 9.791836 10.834780 9.701892 7.422209 5.833069 20 H 9.476558 10.483033 9.359042 7.196853 5.794523 21 H 11.836831 12.863450 11.768181 9.528376 7.939096 22 H 12.803657 13.877135 12.781960 10.402147 8.594983 23 H 11.692674 12.778865 11.686799 9.273959 7.404767 24 H 9.314311 10.397116 9.272790 6.873185 5.059264 25 H 7.292692 8.318606 7.099047 4.875455 3.618466 26 H 7.157690 8.237458 7.170208 4.831774 2.952322 27 H 5.164115 6.179714 4.612358 2.178920 2.107259 28 H 4.828369 5.893470 5.560868 3.831457 1.090552 29 H 3.399768 4.298905 4.954937 4.302531 2.662949 30 H 2.156946 2.490574 4.301647 4.961605 4.626523 11 12 13 14 15 11 C 0.000000 12 C 1.480585 0.000000 13 C 2.491757 1.344430 0.000000 14 C 3.887534 2.523889 1.470097 0.000000 15 C 4.547101 3.067156 2.534113 1.407929 0.000000 16 C 5.932991 4.454123 3.802411 2.435449 1.391557 17 C 6.673732 5.243194 4.292624 2.823423 2.421605 18 C 6.254420 4.952523 3.768485 2.440761 2.788838 19 C 4.954006 3.748458 2.475357 1.406261 2.410451 20 H 4.960395 4.001660 2.662427 2.155134 3.396994 21 H 7.102725 5.881031 4.626353 3.420249 3.875700 22 H 7.752886 6.313673 5.379168 3.910025 3.405774 23 H 6.596531 5.124734 4.678605 3.415556 2.147337 24 H 4.224543 2.797311 2.772289 2.164250 1.086200 25 H 2.688594 2.089306 1.090513 2.166514 3.460065 26 H 2.197378 1.090908 2.107541 2.783679 2.793354 27 H 1.090949 2.197337 2.951603 4.366114 5.112927 28 H 2.089689 2.689792 3.619092 4.754540 5.238712 29 H 4.000899 4.960855 5.788388 6.969505 7.538815 30 H 5.879787 7.102479 7.933578 9.229106 9.886506 16 17 18 19 20 16 C 0.000000 17 C 1.398363 0.000000 18 C 2.412035 1.395050 0.000000 19 C 2.780315 2.416185 1.393973 0.000000 20 H 3.868047 3.399691 2.151347 1.087735 0.000000 21 H 3.400475 2.156860 1.086887 2.151319 2.472065 22 H 2.160190 1.086605 2.158372 3.402898 4.298887 23 H 1.086995 2.157747 3.398672 3.867284 4.955018 24 H 2.143212 3.399709 3.874879 3.400688 4.302408 25 H 4.600380 4.827679 4.010472 2.618405 2.340593 26 H 4.142735 5.166279 5.166446 4.157732 4.643601 27 H 6.482103 7.157221 6.655812 5.326454 5.221828 28 H 6.522636 7.294743 6.967989 5.779234 5.835669 29 H 8.782681 9.473421 9.042628 7.836283 7.713230 30 H 11.170772 11.833445 11.307683 10.037432 9.777331 21 22 23 24 25 21 H 0.000000 22 H 2.490444 0.000000 23 H 4.301627 2.488638 0.000000 24 H 4.961747 4.294041 2.458781 0.000000 25 H 4.673441 5.892768 5.561580 3.832676 0.000000 26 H 6.183450 6.181993 4.612437 2.174805 3.061802 27 H 7.450246 8.237033 7.175323 4.839072 2.902519 28 H 7.805949 8.320847 7.091396 4.861399 3.912165 29 H 9.778384 10.480364 9.351564 7.185477 5.823540 30 H 11.987314 12.860440 11.761447 9.518765 7.795211 26 27 28 29 30 26 H 0.000000 27 H 2.974763 0.000000 28 H 2.904787 3.061884 0.000000 29 H 5.229396 4.640633 2.343308 0.000000 30 H 7.455458 6.179804 4.675020 2.471792 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3255593 0.1448215 0.1442811 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0567937454 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000000 -0.000016 0.000018 Rot= 1.000000 -0.000001 -0.000003 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102288473 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000953 0.000000018 0.000000460 2 6 0.000000919 0.000001594 -0.000000435 3 6 -0.000002016 -0.000000144 -0.000001237 4 6 -0.000000872 0.000002898 -0.000002860 5 6 -0.000004613 0.000000435 0.000004245 6 6 -0.000000563 0.000004275 -0.000000646 7 1 -0.000002623 0.000001540 -0.000000320 8 1 -0.000002987 0.000004148 -0.000001825 9 1 -0.000002889 0.000003440 0.000000719 10 6 -0.003538927 0.002495343 -0.000701278 11 6 0.003534487 -0.005035685 0.001244670 12 6 0.003555386 0.005085480 -0.000916007 13 6 -0.003553142 -0.002543195 0.000376333 14 6 0.000003943 -0.000003596 0.000001606 15 6 0.000001833 -0.000001261 -0.000000112 16 6 0.000002647 -0.000000906 -0.000000790 17 6 0.000000253 -0.000000126 0.000000871 18 6 0.000001248 -0.000004525 -0.000000609 19 6 -0.000001748 -0.000001149 -0.000002530 20 1 -0.000001221 -0.000003493 -0.000001108 21 1 -0.000000132 -0.000003971 -0.000001086 22 1 0.000002582 -0.000004008 0.000000034 23 1 0.000003598 -0.000000346 0.000001512 24 1 0.000002213 0.000001283 0.000001919 25 1 -0.000001622 -0.000001463 -0.000000962 26 1 0.000003105 0.000002171 0.000001133 27 1 -0.000000210 0.000001871 -0.000002014 28 1 0.000001343 0.000000153 -0.000000101 29 1 0.000000892 -0.000000796 0.000000627 30 1 0.000000066 0.000000014 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005085480 RMS 0.001141242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004577370 RMS 0.000537333 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.39D-08 DEPred=-4.43D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.30D-03 DXMaxT set to 5.91D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00140 0.00157 0.00772 0.01725 0.01818 Eigenvalues --- 0.01960 0.02044 0.02067 0.02088 0.02094 Eigenvalues --- 0.02146 0.02166 0.02169 0.02233 0.02328 Eigenvalues --- 0.02367 0.02442 0.02478 0.02563 0.02596 Eigenvalues --- 0.02631 0.02725 0.02766 0.02819 0.02886 Eigenvalues --- 0.02969 0.11936 0.12004 0.12212 0.12463 Eigenvalues --- 0.13030 0.13238 0.14134 0.14614 0.14812 Eigenvalues --- 0.15129 0.15606 0.15859 0.15976 0.16021 Eigenvalues --- 0.16668 0.17479 0.19437 0.20496 0.20807 Eigenvalues --- 0.21992 0.22252 0.22487 0.22941 0.23253 Eigenvalues --- 0.23763 0.24970 0.33031 0.33532 0.33923 Eigenvalues --- 0.34793 0.34917 0.34992 0.35080 0.35106 Eigenvalues --- 0.35145 0.35183 0.35200 0.35213 0.35227 Eigenvalues --- 0.35326 0.35377 0.35428 0.35888 0.37678 Eigenvalues --- 0.38399 0.41745 0.42187 0.42499 0.42879 Eigenvalues --- 0.44648 0.45671 0.46416 0.48029 0.48877 Eigenvalues --- 0.48993 0.57400 0.580401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.34190525D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98613 0.01463 -0.00076 Iteration 1 RMS(Cart)= 0.00022822 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R2 2.63637 0.00000 0.00000 0.00000 0.00000 2.63636 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66049 0.00000 0.00000 0.00000 0.00000 2.66049 R7 2.77811 0.00000 0.00000 0.00000 0.00000 2.77811 R8 2.62976 0.00000 0.00000 0.00000 0.00000 2.62975 R9 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R10 2.64237 0.00000 0.00000 0.00000 0.00000 2.64238 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.54055 0.00000 0.00000 0.00000 0.00000 2.54055 R14 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R15 2.79790 0.00000 0.00000 0.00000 0.00000 2.79790 R16 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R17 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R18 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R19 2.77808 0.00000 0.00000 0.00000 0.00000 2.77808 R20 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R22 2.65745 0.00000 0.00000 -0.00001 -0.00001 2.65744 R23 2.62966 0.00000 0.00000 0.00000 0.00000 2.62966 R24 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R25 2.64252 0.00000 0.00000 0.00000 0.00000 2.64252 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09570 0.00000 0.00000 0.00000 0.00000 2.09569 A2 2.08987 0.00000 0.00000 0.00000 0.00000 2.08988 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A5 2.08884 0.00000 0.00000 0.00001 0.00000 2.08885 A6 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 A7 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A8 2.07292 0.00000 0.00000 -0.00001 -0.00001 2.07291 A9 2.15339 0.00000 0.00000 0.00000 0.00000 2.15340 A10 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A11 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A12 2.08093 0.00000 0.00000 0.00001 0.00000 2.08094 A13 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A14 2.08678 0.00000 0.00000 0.00001 0.00001 2.08680 A15 2.09404 0.00000 0.00000 -0.00001 -0.00001 2.09403 A16 2.08401 0.00000 0.00000 0.00000 0.00000 2.08402 A17 2.10046 0.00000 0.00000 0.00000 0.00000 2.10047 A18 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09869 A19 2.22293 0.00000 0.00000 0.00000 0.00000 2.22293 A20 2.00327 0.00000 0.00000 -0.00001 -0.00001 2.00326 A21 2.05696 0.00000 0.00000 0.00001 0.00000 2.05696 A22 2.15962 0.00006 0.00000 0.00000 0.00000 2.15962 A23 2.08508 0.00017 0.00000 -0.00001 -0.00001 2.08507 A24 2.03489 -0.00005 0.00000 0.00001 0.00001 2.03489 A25 2.15908 0.00006 0.00000 0.00003 0.00003 2.15910 A26 2.03500 -0.00006 0.00000 -0.00002 -0.00002 2.03498 A27 2.08556 0.00017 0.00000 -0.00001 -0.00001 2.08555 A28 2.22369 0.00000 0.00000 0.00000 0.00001 2.22370 A29 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A30 2.00312 0.00000 0.00000 0.00000 -0.00001 2.00311 A31 2.15360 0.00000 0.00000 0.00000 0.00000 2.15359 A32 2.07255 0.00000 0.00000 0.00001 0.00000 2.07256 A33 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 A34 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.09160 0.00000 0.00000 0.00001 0.00001 2.09161 A36 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08129 A37 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A38 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A41 2.09851 0.00000 0.00000 0.00001 0.00001 2.09852 A42 2.10043 0.00000 0.00000 -0.00001 -0.00001 2.10043 A43 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A44 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A45 2.09006 0.00000 0.00000 0.00000 0.00000 2.09005 A46 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A47 2.07720 0.00000 0.00000 0.00000 0.00000 2.07721 A48 2.08896 0.00000 0.00000 0.00000 0.00000 2.08895 D1 0.00402 0.00000 0.00000 0.00000 -0.00001 0.00402 D2 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D3 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D4 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D5 0.00246 0.00000 0.00000 0.00000 0.00000 0.00245 D6 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D7 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D8 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00101 D9 -0.00976 0.00000 0.00000 0.00001 0.00001 -0.00975 D10 3.13144 0.00000 0.00000 0.00001 0.00002 3.13145 D11 3.13677 0.00000 0.00000 0.00000 0.00000 3.13678 D12 -0.00521 0.00000 0.00000 0.00001 0.00001 -0.00520 D13 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D14 -3.12024 0.00000 0.00000 -0.00001 -0.00001 -3.12025 D15 -3.13191 0.00000 0.00000 -0.00001 -0.00001 -3.13192 D16 0.02177 0.00000 0.00000 -0.00002 -0.00002 0.02175 D17 -2.99203 0.00000 -0.00002 -0.00016 -0.00019 -2.99221 D18 0.14194 0.00000 -0.00002 -0.00010 -0.00013 0.14182 D19 0.14915 0.00000 -0.00003 -0.00015 -0.00018 0.14897 D20 -3.00007 0.00000 -0.00003 -0.00010 -0.00012 -3.00019 D21 -0.00309 0.00000 0.00000 -0.00001 -0.00001 -0.00310 D22 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D23 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D24 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D25 -0.00291 0.00000 0.00000 0.00001 0.00001 -0.00291 D26 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D27 3.13312 0.00000 0.00000 0.00000 0.00001 3.13313 D28 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D29 3.09971 0.00116 -0.00001 0.00004 0.00004 3.09975 D30 0.05238 -0.00115 0.00000 0.00006 0.00005 0.05244 D31 -0.03405 0.00115 -0.00001 -0.00001 -0.00002 -0.03408 D32 -3.08138 -0.00115 0.00000 0.00000 0.00000 -3.08139 D33 -1.88496 -0.00458 0.00000 0.00000 0.00000 -1.88496 D34 1.16549 -0.00232 0.00000 -0.00006 -0.00006 1.16542 D35 1.16487 -0.00232 0.00000 -0.00002 -0.00002 1.16485 D36 -2.06787 -0.00006 0.00000 -0.00008 -0.00008 -2.06796 D37 3.09925 0.00115 0.00000 -0.00001 -0.00002 3.09923 D38 -0.03557 0.00115 0.00000 -0.00006 -0.00007 -0.03564 D39 0.05130 -0.00115 0.00000 0.00005 0.00005 0.05135 D40 -3.08352 -0.00115 0.00000 0.00000 0.00000 -3.08352 D41 0.13207 0.00000 -0.00001 -0.00021 -0.00022 0.13185 D42 -3.00811 0.00000 -0.00001 -0.00021 -0.00023 -3.00834 D43 -3.01612 0.00000 -0.00001 -0.00016 -0.00017 -3.01629 D44 0.12688 0.00000 -0.00001 -0.00017 -0.00018 0.12670 D45 -3.13170 0.00000 0.00000 -0.00002 -0.00002 -3.13172 D46 0.02081 0.00000 0.00000 -0.00003 -0.00003 0.02077 D47 0.00850 0.00000 0.00000 -0.00001 -0.00001 0.00849 D48 -3.12218 0.00000 0.00000 -0.00003 -0.00003 -3.12221 D49 3.13151 0.00000 0.00000 0.00002 0.00002 3.13153 D50 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00500 D51 -0.00875 0.00000 0.00000 0.00002 0.00002 -0.00874 D52 3.13791 0.00000 0.00000 0.00001 0.00000 3.13792 D53 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D54 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D55 3.12780 0.00000 0.00000 0.00001 0.00001 3.12782 D56 -0.00859 0.00000 0.00000 0.00001 0.00001 -0.00858 D57 -0.00265 0.00000 0.00000 0.00001 0.00001 -0.00264 D58 -3.13948 0.00000 0.00000 0.00001 0.00001 -3.13947 D59 3.13372 0.00000 0.00000 0.00001 0.00001 3.13374 D60 -0.00311 0.00000 0.00000 0.00001 0.00001 -0.00310 D61 0.00242 0.00000 0.00000 -0.00001 -0.00001 0.00242 D62 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D63 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D64 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D65 0.00340 0.00000 0.00000 -0.00001 -0.00001 0.00340 D66 3.13989 0.00000 0.00000 0.00000 0.00001 3.13990 D67 -3.13941 0.00000 0.00000 -0.00001 -0.00001 -3.13942 D68 -0.00292 0.00000 0.00000 0.00000 0.00001 -0.00292 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-9.763116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4079 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4701 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3444 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0906 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4806 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0909 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3444 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0909 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4701 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4079 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4063 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0745 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.741 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1844 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2981 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6818 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0195 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8503 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7693 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3804 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9139 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8539 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2286 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4555 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5639 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9799 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4052 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3477 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2465 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3646 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7789 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8552 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7372 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.4663 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 116.5903 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 123.706 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 116.5967 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4939 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.4083 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8206 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7701 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.392 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7485 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8594 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9076 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8399 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2497 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4502 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5734 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9757 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4174 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.236 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.346 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0674 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1812 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7514 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.296 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.015 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6884 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2306 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9455 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8646 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1496 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1407 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8465 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7637 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0579 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5593 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.4181 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7239 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5312 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.7766 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4451 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.2471 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -171.4306 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 8.1328 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 8.5455 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -171.8911 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.177 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8601 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.135 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.548 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.167 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8731 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5147 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1914 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 177.6005 -DE/DX = 0.0012 ! ! D30 D(3,10,11,27) 3.0013 -DE/DX = -0.0012 ! ! D31 D(28,10,11,12) -1.9512 -DE/DX = 0.0012 ! ! D32 D(28,10,11,27) -176.5503 -DE/DX = -0.0012 ! ! D33 D(10,11,12,13) -108.0 -DE/DX = -0.0046 ! ! D34 D(10,11,12,26) 66.7775 -DE/DX = -0.0023 ! ! D35 D(27,11,12,13) 66.742 -DE/DX = -0.0023 ! ! D36 D(27,11,12,26) -118.4805 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) 177.574 -DE/DX = 0.0012 ! ! D38 D(11,12,13,25) -2.038 -DE/DX = 0.0012 ! ! D39 D(26,12,13,14) 2.9395 -DE/DX = -0.0012 ! ! D40 D(26,12,13,25) -176.6725 -DE/DX = -0.0012 ! ! D41 D(12,13,14,15) 7.5671 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -172.3523 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -172.8108 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 7.2698 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.433 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 1.1922 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.487 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -178.8878 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.4224 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.2871 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.5014 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.7891 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1686 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.8707 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.2098 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4923 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.1517 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8789 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.5492 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.178 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1388 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.791 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8658 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0641 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.195 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9025 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8749 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01808510 RMS(Int)= 0.00368744 Iteration 2 RMS(Cart)= 0.00013959 RMS(Int)= 0.00368693 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00368693 Iteration 1 RMS(Cart)= 0.00915900 RMS(Int)= 0.00186535 Iteration 2 RMS(Cart)= 0.00463765 RMS(Int)= 0.00208508 Iteration 3 RMS(Cart)= 0.00234645 RMS(Int)= 0.00233448 Iteration 4 RMS(Cart)= 0.00118671 RMS(Int)= 0.00248534 Iteration 5 RMS(Cart)= 0.00060005 RMS(Int)= 0.00256670 Iteration 6 RMS(Cart)= 0.00030338 RMS(Int)= 0.00260899 Iteration 7 RMS(Cart)= 0.00015337 RMS(Int)= 0.00263065 Iteration 8 RMS(Cart)= 0.00007754 RMS(Int)= 0.00264167 Iteration 9 RMS(Cart)= 0.00003920 RMS(Int)= 0.00264726 Iteration 10 RMS(Cart)= 0.00001982 RMS(Int)= 0.00265009 Iteration 11 RMS(Cart)= 0.00001002 RMS(Int)= 0.00265152 Iteration 12 RMS(Cart)= 0.00000506 RMS(Int)= 0.00265225 Iteration 13 RMS(Cart)= 0.00000256 RMS(Int)= 0.00265261 Iteration 14 RMS(Cart)= 0.00000129 RMS(Int)= 0.00265280 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00265289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442814 0.867077 -0.007333 2 6 0 2.221104 1.076217 1.352923 3 6 0 1.281652 0.310496 2.066210 4 6 0 0.559781 -0.670127 1.359512 5 6 0 0.779656 -0.879691 0.001453 6 6 0 1.723419 -0.114017 -0.690183 7 1 0 1.890893 -0.279119 -1.751031 8 1 0 0.208265 -1.641234 -0.523113 9 1 0 -0.188207 -1.266634 1.873997 10 6 0 1.101780 0.569331 3.502142 11 6 0 0.380350 -0.152626 4.377258 12 6 0 0.311395 0.143465 5.826302 13 6 0 0.960047 -0.568866 6.764072 14 6 0 1.004889 -0.309549 8.210431 15 6 0 0.222536 0.673432 8.846027 16 6 0 0.314850 0.883171 10.218594 17 6 0 1.187896 0.115436 10.995701 18 6 0 1.965860 -0.867576 10.383599 19 6 0 1.872121 -1.076704 9.008583 20 1 0 2.482743 -1.843766 8.537465 21 1 0 2.646069 -1.473778 10.976237 22 1 0 1.255757 0.280812 12.067508 23 1 0 -0.300921 1.646573 10.687242 24 1 0 -0.471481 1.272148 8.263127 25 1 0 1.529699 -1.439810 6.438179 26 1 0 -0.208339 1.058263 6.114594 27 1 0 -0.096767 -1.075073 4.043152 28 1 0 1.627877 1.447715 3.877641 29 1 0 2.786221 1.842282 1.879227 30 1 0 3.176720 1.472151 -0.533319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393985 0.000000 3 C 2.440832 1.406298 0.000000 4 C 2.788741 2.410343 1.407885 0.000000 5 C 2.411922 2.780256 2.435522 1.391614 0.000000 6 C 1.395119 2.416326 2.823663 2.421686 1.398323 7 H 2.158440 3.403014 3.910261 3.405910 2.160262 8 H 3.398656 3.867243 3.415553 2.147298 1.087016 9 H 3.874842 3.400772 2.164434 1.086279 2.143107 10 C 3.768746 2.475674 1.470120 2.533946 3.802401 11 C 4.951585 3.747670 2.523445 3.067049 4.453734 12 C 6.252828 4.952588 3.886849 4.547069 5.932536 13 C 7.079016 5.794575 4.790263 5.420308 6.772162 14 C 8.425184 7.101052 6.181627 6.874826 8.231836 15 C 9.129574 7.765508 6.871635 7.613592 8.997170 16 C 10.445003 9.070347 8.229462 8.997558 10.378522 17 C 11.099844 9.745449 8.932113 9.688538 11.046738 18 C 10.545519 9.241027 8.428224 9.135107 10.449698 19 C 9.240710 7.960275 7.104191 7.771475 9.075279 20 H 8.964588 7.759664 6.925360 7.523179 8.757480 21 H 11.232085 9.964499 9.188790 9.873189 11.148199 22 H 12.147205 10.787348 10.001376 10.772643 12.131081 23 H 11.068407 9.685836 8.866331 9.649582 11.033392 24 H 8.778253 7.418849 6.511531 7.245401 8.628501 25 H 6.906529 5.715615 4.715848 5.227429 6.504441 26 H 6.674066 5.345655 4.378201 5.117435 6.488628 27 H 5.160218 4.151856 2.779954 2.792304 4.140245 28 H 4.011769 2.619948 2.166662 3.459343 4.600123 29 H 2.151294 1.087754 2.155240 3.396960 3.868007 30 H 1.086919 2.151250 3.420273 3.875633 3.400449 6 7 8 9 10 6 C 0.000000 7 H 1.086601 0.000000 8 H 2.157776 2.488851 0.000000 9 H 3.399686 4.294028 2.458384 0.000000 10 C 4.292900 5.379442 4.678423 2.772308 0.000000 11 C 5.242546 6.312976 5.124373 2.798318 1.344437 12 C 6.672683 7.751733 6.596276 4.225955 2.491544 13 C 7.507034 8.570730 7.403932 5.071312 3.457711 14 C 8.931711 10.000833 8.870332 6.518427 4.790595 15 C 9.685662 10.769791 9.650837 7.248570 5.416735 16 C 11.044450 12.128757 11.034865 8.631745 6.769674 17 C 11.700398 12.772198 11.693101 9.327875 7.507786 18 C 11.102040 12.149121 11.074477 8.787068 7.082780 19 C 9.747561 10.789151 9.692282 7.428549 5.798598 20 H 9.419029 10.423606 9.343893 7.202004 5.751919 21 H 11.781579 12.805501 11.756104 9.535555 7.900710 22 H 12.772364 13.844455 12.779484 10.410921 8.571606 23 H 11.689458 12.775874 11.693630 9.282928 7.399573 24 H 9.322061 10.405316 9.281587 6.880890 5.063209 25 H 7.253193 8.278939 7.088466 4.879851 3.583305 26 H 7.170142 8.250056 7.177743 4.836136 2.963169 27 H 5.161509 6.177126 4.611329 2.179516 2.105534 28 H 4.828370 5.893478 5.560894 3.831507 1.090567 29 H 3.399783 4.298922 4.954995 4.302629 2.663006 30 H 2.156992 2.490606 4.301743 4.961738 4.626597 11 12 13 14 15 11 C 0.000000 12 C 1.480592 0.000000 13 C 2.491222 1.344462 0.000000 14 C 3.886887 2.523931 1.470105 0.000000 15 C 4.547216 3.067165 2.534119 1.407945 0.000000 16 C 5.932822 4.454145 3.802422 2.435458 1.391565 17 C 6.672913 5.243255 4.292652 2.823443 2.421647 18 C 6.253089 4.952617 3.768536 2.440803 2.788909 19 C 4.952623 3.748545 2.475400 1.406294 2.410504 20 H 4.958562 4.001780 2.662498 2.155185 3.397062 21 H 7.101088 5.881158 4.626432 3.420320 3.875799 22 H 7.752041 6.313742 5.379203 3.910051 3.405823 23 H 6.596752 5.124744 4.678618 3.415573 2.147343 24 H 4.225586 2.797309 2.772322 2.164304 1.086229 25 H 2.687981 2.089358 1.090529 2.166516 3.460086 26 H 2.197986 1.090913 2.105824 2.781252 2.791859 27 H 1.090952 2.197966 2.962518 4.377887 5.121214 28 H 2.089745 2.689140 3.583864 4.716902 5.221050 29 H 4.001004 4.958845 5.745456 6.920092 7.514985 30 H 5.879911 7.100723 7.895018 9.183924 9.865966 16 17 18 19 20 16 C 0.000000 17 C 1.398399 0.000000 18 C 2.412090 1.395067 0.000000 19 C 2.780347 2.416195 1.393983 0.000000 20 H 3.868092 3.399709 2.151353 1.087748 0.000000 21 H 3.400561 2.156908 1.086916 2.151355 2.472079 22 H 2.160237 1.086612 2.158378 3.402907 4.298898 23 H 1.087008 2.157800 3.398741 3.867330 4.955077 24 H 2.143238 3.399775 3.874978 3.400777 4.302513 25 H 4.600395 4.827693 4.010489 2.618410 2.340614 26 H 4.140918 5.163680 5.163371 4.154704 4.640474 27 H 6.491551 7.169770 6.670739 5.341538 5.238665 28 H 6.500034 7.255021 6.913920 5.723540 5.768761 29 H 8.750578 9.415239 8.963295 7.757820 7.616507 30 H 11.141850 11.777707 11.230298 9.962255 9.682770 21 22 23 24 25 21 H 0.000000 22 H 2.490468 0.000000 23 H 4.301727 2.488710 0.000000 24 H 4.961875 4.294113 2.458783 0.000000 25 H 4.673479 5.892785 5.561605 3.832737 0.000000 26 H 6.180166 6.179416 4.611267 2.175129 3.060367 27 H 7.466578 8.249729 7.182824 4.843351 2.917976 28 H 7.743508 8.280945 7.080287 4.865246 3.860544 29 H 9.683568 10.420248 9.335410 7.189705 5.756303 30 H 11.892433 12.801961 11.748421 9.525064 7.732657 26 27 28 29 30 26 H 0.000000 27 H 2.975642 0.000000 28 H 2.920158 3.060434 0.000000 29 H 5.245990 4.637365 2.343310 0.000000 30 H 7.471591 6.176419 4.675048 2.471814 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2918253 0.1453746 0.1452695 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.5749387441 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002832 -0.003397 -0.000124 Rot= 1.000000 0.000174 -0.000001 0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101670718 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001214 -0.000026251 -0.000011681 2 6 -0.000040392 -0.000014053 0.000051178 3 6 -0.000107572 0.000034089 -0.000140516 4 6 0.000029452 0.000024918 0.000009720 5 6 0.000035293 0.000004196 -0.000013007 6 6 -0.000022647 -0.000009784 0.000010942 7 1 -0.000007923 0.000004332 0.000004081 8 1 0.000003021 0.000010658 0.000002218 9 1 -0.000010806 0.000027981 -0.000015024 10 6 -0.003667308 0.002732754 -0.000520621 11 6 0.004841090 -0.006633851 0.000903422 12 6 0.004802003 0.006708694 -0.000465509 13 6 -0.003658460 -0.002796574 0.000189448 14 6 -0.000138999 -0.000013411 0.000130927 15 6 0.000024610 -0.000026339 -0.000008792 16 6 0.000021739 -0.000009767 0.000022187 17 6 0.000005696 -0.000018470 -0.000014318 18 6 0.000004724 0.000034077 0.000011899 19 6 -0.000020904 0.000023701 -0.000058149 20 1 -0.000015997 -0.000008400 0.000004278 21 1 -0.000012461 0.000007592 -0.000014497 22 1 -0.000002080 -0.000005367 -0.000004462 23 1 0.000010655 -0.000006568 -0.000000722 24 1 -0.000005542 -0.000028176 0.000016653 25 1 -0.000080599 -0.000048016 0.000020315 26 1 -0.000938735 -0.000442891 0.000031509 27 1 -0.000946354 0.000428845 -0.000111654 28 1 -0.000073243 0.000053163 -0.000034824 29 1 -0.000014377 0.000003363 -0.000006324 30 1 -0.000012670 -0.000010446 0.000011322 ------------------------------------------------------------------- Cartesian Forces: Max 0.006708694 RMS 0.001419123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005138759 RMS 0.000616153 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.00157 0.00772 0.01725 0.01818 Eigenvalues --- 0.01960 0.02044 0.02067 0.02088 0.02097 Eigenvalues --- 0.02146 0.02166 0.02169 0.02233 0.02328 Eigenvalues --- 0.02367 0.02442 0.02478 0.02563 0.02596 Eigenvalues --- 0.02631 0.02727 0.02766 0.02819 0.02886 Eigenvalues --- 0.02970 0.11932 0.11999 0.12210 0.12463 Eigenvalues --- 0.13027 0.13236 0.14129 0.14611 0.14811 Eigenvalues --- 0.15128 0.15606 0.15859 0.15976 0.16021 Eigenvalues --- 0.16665 0.17472 0.19437 0.20495 0.20808 Eigenvalues --- 0.21992 0.22252 0.22486 0.22941 0.23254 Eigenvalues --- 0.23764 0.24970 0.33033 0.33532 0.33923 Eigenvalues --- 0.34793 0.34917 0.34992 0.35080 0.35106 Eigenvalues --- 0.35145 0.35183 0.35201 0.35213 0.35227 Eigenvalues --- 0.35326 0.35377 0.35428 0.35887 0.37681 Eigenvalues --- 0.38399 0.41745 0.42187 0.42499 0.42880 Eigenvalues --- 0.44648 0.45671 0.46416 0.48029 0.48877 Eigenvalues --- 0.48993 0.57401 0.580401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.46570002D-04 EMin= 1.39620222D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04108679 RMS(Int)= 0.00045109 Iteration 2 RMS(Cart)= 0.00132319 RMS(Int)= 0.00011281 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011281 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000455 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000470 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 0.00001 0.00000 0.00009 0.00009 2.63434 R2 2.63639 -0.00002 0.00000 -0.00027 -0.00027 2.63612 R3 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R4 2.65752 -0.00007 0.00000 -0.00034 -0.00034 2.65718 R5 2.05556 -0.00001 0.00000 -0.00005 -0.00005 2.05551 R6 2.66052 -0.00004 0.00000 -0.00038 -0.00038 2.66014 R7 2.77812 0.00007 0.00000 0.00126 0.00126 2.77938 R8 2.62977 -0.00001 0.00000 -0.00011 -0.00011 2.62966 R9 2.05277 -0.00002 0.00000 0.00000 0.00000 2.05277 R10 2.64245 -0.00005 0.00000 0.00004 0.00004 2.64249 R11 2.05416 -0.00001 0.00000 -0.00005 -0.00005 2.05411 R12 2.05338 -0.00001 0.00000 0.00000 0.00000 2.05338 R13 2.54062 -0.00014 0.00000 -0.00168 -0.00168 2.53894 R14 2.06087 0.00000 0.00000 -0.00015 -0.00015 2.06072 R15 2.79791 0.00054 0.00000 0.00480 0.00480 2.80271 R16 2.06160 0.00009 0.00000 0.00030 0.00030 2.06190 R17 2.54066 -0.00015 0.00000 -0.00180 -0.00180 2.53886 R18 2.06153 0.00008 0.00000 0.00035 0.00035 2.06188 R19 2.77810 0.00007 0.00000 0.00128 0.00128 2.77937 R20 2.06080 -0.00001 0.00000 -0.00014 -0.00014 2.06066 R21 2.66063 -0.00004 0.00000 -0.00027 -0.00027 2.66036 R22 2.65751 -0.00007 0.00000 -0.00059 -0.00059 2.65692 R23 2.62968 0.00001 0.00000 0.00002 0.00002 2.62970 R24 2.05267 -0.00002 0.00000 -0.00006 -0.00006 2.05262 R25 2.64259 -0.00003 0.00000 -0.00007 -0.00007 2.64252 R26 2.05415 -0.00001 0.00000 0.00000 0.00000 2.05415 R27 2.63629 -0.00004 0.00000 -0.00011 -0.00011 2.63619 R28 2.05340 -0.00001 0.00000 -0.00002 -0.00002 2.05338 R29 2.63425 -0.00001 0.00000 0.00018 0.00018 2.63443 R30 2.05397 -0.00002 0.00000 -0.00008 -0.00008 2.05390 R31 2.05555 -0.00001 0.00000 0.00001 0.00001 2.05556 A1 2.09567 0.00001 0.00000 -0.00011 -0.00011 2.09556 A2 2.08988 -0.00001 0.00000 0.00006 0.00006 2.08994 A3 2.09763 0.00000 0.00000 0.00006 0.00006 2.09769 A4 2.11706 -0.00001 0.00000 0.00013 0.00013 2.11718 A5 2.08883 0.00000 0.00000 0.00005 0.00005 2.08887 A6 2.07729 0.00000 0.00000 -0.00017 -0.00017 2.07712 A7 2.05689 0.00000 0.00000 -0.00002 -0.00002 2.05687 A8 2.07291 -0.00001 0.00000 -0.00070 -0.00070 2.07221 A9 2.15338 0.00002 0.00000 0.00073 0.00073 2.15410 A10 2.11033 0.00002 0.00000 0.00006 0.00006 2.11039 A11 2.09186 -0.00001 0.00000 0.00022 0.00022 2.09208 A12 2.08094 -0.00001 0.00000 -0.00027 -0.00027 2.08067 A13 2.10235 0.00000 0.00000 -0.00003 -0.00003 2.10232 A14 2.08677 0.00000 0.00000 0.00035 0.00035 2.08713 A15 2.09405 0.00000 0.00000 -0.00032 -0.00032 2.09373 A16 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 A17 2.10045 0.00001 0.00000 0.00024 0.00024 2.10069 A18 2.09870 0.00001 0.00000 -0.00022 -0.00022 2.09848 A19 2.22294 -0.00008 0.00000 0.00101 0.00101 2.22395 A20 2.00324 0.00002 0.00000 -0.00063 -0.00063 2.00261 A21 2.05698 0.00006 0.00000 -0.00038 -0.00038 2.05660 A22 2.15874 0.00019 0.00000 0.00196 0.00139 2.16013 A23 2.08218 0.00034 0.00000 0.00427 0.00371 2.08589 A24 2.03583 -0.00021 0.00000 0.00036 -0.00020 2.03563 A25 2.15822 0.00010 0.00000 0.00230 0.00175 2.15998 A26 2.03591 -0.00015 0.00000 -0.00025 -0.00080 2.03510 A27 2.08268 0.00037 0.00000 0.00442 0.00387 2.08655 A28 2.22370 0.00001 0.00000 0.00131 0.00131 2.22502 A29 2.05638 0.00000 0.00000 -0.00065 -0.00065 2.05572 A30 2.00309 -0.00001 0.00000 -0.00066 -0.00066 2.00243 A31 2.15357 0.00009 0.00000 0.00050 0.00050 2.15408 A32 2.07256 -0.00008 0.00000 -0.00052 -0.00052 2.07205 A33 2.05705 0.00000 0.00000 0.00002 0.00002 2.05706 A34 2.11022 0.00000 0.00000 0.00007 0.00007 2.11029 A35 2.09163 0.00000 0.00000 0.00062 0.00062 2.09224 A36 2.08129 0.00000 0.00000 -0.00067 -0.00067 2.08062 A37 2.10226 0.00000 0.00000 -0.00004 -0.00004 2.10221 A38 2.08693 0.00000 0.00000 0.00003 0.00003 2.08696 A39 2.09399 0.00000 0.00000 0.00002 0.00002 2.09401 A40 2.08424 -0.00001 0.00000 -0.00007 -0.00007 2.08417 A41 2.09853 0.00000 0.00000 0.00029 0.00029 2.09882 A42 2.10041 0.00001 0.00000 -0.00022 -0.00022 2.10019 A43 2.09555 0.00001 0.00000 -0.00006 -0.00006 2.09549 A44 2.09757 0.00000 0.00000 0.00004 0.00004 2.09761 A45 2.09006 -0.00001 0.00000 0.00002 0.00002 2.09008 A46 2.11702 0.00001 0.00000 0.00010 0.00010 2.11712 A47 2.07722 0.00000 0.00000 0.00007 0.00007 2.07729 A48 2.08893 0.00000 0.00000 -0.00017 -0.00017 2.08877 D1 0.00402 0.00001 0.00000 -0.00067 -0.00067 0.00335 D2 3.14064 0.00000 0.00000 -0.00011 -0.00011 3.14054 D3 -3.13924 0.00000 0.00000 -0.00038 -0.00038 -3.13962 D4 -0.00261 0.00000 0.00000 0.00018 0.00018 -0.00243 D5 0.00245 0.00000 0.00000 -0.00021 -0.00021 0.00224 D6 3.13892 0.00000 0.00000 0.00053 0.00053 3.13945 D7 -3.13747 0.00000 0.00000 -0.00050 -0.00050 -3.13797 D8 -0.00101 0.00000 0.00000 0.00024 0.00024 -0.00076 D9 -0.00975 -0.00001 0.00000 0.00109 0.00109 -0.00867 D10 3.13145 -0.00002 0.00000 0.00158 0.00158 3.13303 D11 3.13678 -0.00001 0.00000 0.00053 0.00053 3.13730 D12 -0.00520 -0.00002 0.00000 0.00102 0.00102 -0.00419 D13 0.00927 0.00001 0.00000 -0.00065 -0.00065 0.00862 D14 -3.12025 0.00001 0.00000 -0.00231 -0.00231 -3.12256 D15 -3.13192 0.00002 0.00000 -0.00116 -0.00116 -3.13308 D16 0.02175 0.00002 0.00000 -0.00282 -0.00282 0.01893 D17 -2.99221 -0.00004 0.00000 -0.01864 -0.01864 -3.01086 D18 0.14182 0.00006 0.00000 -0.01865 -0.01865 0.12317 D19 0.14897 -0.00005 0.00000 -0.01812 -0.01812 0.13085 D20 -3.00019 0.00005 0.00000 -0.01813 -0.01813 -3.01832 D21 -0.00310 0.00000 0.00000 -0.00021 -0.00021 -0.00331 D22 -3.13915 0.00000 0.00000 -0.00055 -0.00055 -3.13970 D23 3.12650 -0.00001 0.00000 0.00145 0.00145 3.12794 D24 -0.00956 0.00000 0.00000 0.00111 0.00111 -0.00846 D25 -0.00291 0.00000 0.00000 0.00065 0.00065 -0.00226 D26 -3.13938 0.00000 0.00000 -0.00010 -0.00010 -3.13948 D27 3.13313 0.00000 0.00000 0.00099 0.00099 3.13412 D28 -0.00334 0.00000 0.00000 0.00025 0.00025 -0.00310 D29 3.08393 0.00160 0.00000 0.03468 0.03473 3.11866 D30 0.06825 -0.00146 0.00000 -0.02952 -0.02958 0.03867 D31 -0.04989 0.00150 0.00000 0.03468 0.03474 -0.01516 D32 -3.06558 -0.00156 0.00000 -0.02952 -0.02957 -3.09515 D33 -1.82212 -0.00514 0.00000 0.00000 0.00000 -1.82212 D34 1.19722 -0.00210 0.00000 0.06197 0.06194 1.25916 D35 1.19664 -0.00212 0.00000 0.06289 0.06287 1.25950 D36 -2.06721 0.00092 0.00000 0.12486 0.12480 -1.94240 D37 3.08342 0.00163 0.00000 0.03373 0.03379 3.11720 D38 -0.05145 0.00152 0.00000 0.03394 0.03400 -0.01746 D39 0.06717 -0.00145 0.00000 -0.02950 -0.02956 0.03760 D40 -3.06770 -0.00155 0.00000 -0.02929 -0.02935 -3.09706 D41 0.13185 -0.00003 0.00000 -0.01867 -0.01867 0.11318 D42 -3.00834 -0.00003 0.00000 -0.01938 -0.01938 -3.02772 D43 -3.01629 0.00007 0.00000 -0.01887 -0.01887 -3.03516 D44 0.12670 0.00007 0.00000 -0.01958 -0.01958 0.10712 D45 -3.13172 0.00001 0.00000 -0.00166 -0.00166 -3.13338 D46 0.02077 0.00002 0.00000 -0.00347 -0.00347 0.01730 D47 0.00849 0.00001 0.00000 -0.00095 -0.00095 0.00753 D48 -3.12221 0.00001 0.00000 -0.00277 -0.00277 -3.12497 D49 3.13153 -0.00001 0.00000 0.00196 0.00196 3.13350 D50 -0.00500 -0.00001 0.00000 0.00102 0.00102 -0.00398 D51 -0.00874 -0.00001 0.00000 0.00129 0.00129 -0.00745 D52 3.13792 -0.00001 0.00000 0.00035 0.00035 3.13826 D53 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D54 -3.13934 0.00000 0.00000 -0.00057 -0.00057 -3.13991 D55 3.12782 -0.00001 0.00000 0.00181 0.00181 3.12962 D56 -0.00858 -0.00001 0.00000 0.00124 0.00124 -0.00734 D57 -0.00264 0.00000 0.00000 0.00066 0.00066 -0.00198 D58 -3.13947 0.00000 0.00000 0.00023 0.00023 -3.13924 D59 3.13374 0.00000 0.00000 0.00123 0.00123 3.13496 D60 -0.00310 0.00000 0.00000 0.00081 0.00081 -0.00229 D61 0.00242 0.00000 0.00000 -0.00033 -0.00033 0.00209 D62 -3.13795 0.00000 0.00000 -0.00051 -0.00051 -3.13846 D63 3.13924 -0.00001 0.00000 0.00010 0.00010 3.13934 D64 -0.00112 0.00000 0.00000 -0.00008 -0.00008 -0.00121 D65 0.00340 0.00001 0.00000 -0.00066 -0.00066 0.00273 D66 3.13990 0.00001 0.00000 0.00028 0.00028 3.14018 D67 -3.13942 0.00000 0.00000 -0.00048 -0.00048 -3.13990 D68 -0.00292 0.00000 0.00000 0.00046 0.00046 -0.00245 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.150206 0.001800 NO RMS Displacement 0.040166 0.001200 NO Predicted change in Energy=-1.278942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419440 0.869726 -0.038853 2 6 0 2.228954 1.068482 1.327725 3 6 0 1.301737 0.301632 2.055312 4 6 0 0.560356 -0.670206 1.357125 5 6 0 0.749257 -0.869893 -0.007013 6 6 0 1.680641 -0.102465 -0.713372 7 1 0 1.823842 -0.260055 -1.778906 8 1 0 0.163696 -1.625135 -0.524968 9 1 0 -0.177613 -1.268895 1.883406 10 6 0 1.154356 0.551590 3.497191 11 6 0 0.433885 -0.160454 4.379820 12 6 0 0.364560 0.149939 5.828449 13 6 0 1.011769 -0.551470 6.774049 14 6 0 1.024173 -0.300689 8.223240 15 6 0 0.223386 0.673928 8.848357 16 6 0 0.284075 0.873946 10.224145 17 6 0 1.143123 0.104416 11.014886 18 6 0 1.939602 -0.869935 10.412960 19 6 0 1.877653 -1.068898 9.034543 20 1 0 2.502453 -1.829476 8.571561 21 1 0 2.609611 -1.477165 11.016000 22 1 0 1.186372 0.261769 12.089161 23 1 0 -0.345145 1.631456 10.684415 24 1 0 -0.459204 1.275310 8.254861 25 1 0 1.608125 -1.406430 6.453905 26 1 0 -0.206464 1.035517 6.111605 27 1 0 -0.094784 -1.054394 4.045299 28 1 0 1.707363 1.414497 3.869664 29 1 0 2.809106 1.827590 1.847663 30 1 0 3.144351 1.475763 -0.576031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394032 0.000000 3 C 2.440803 1.406120 0.000000 4 C 2.788608 2.410004 1.407686 0.000000 5 C 2.411804 2.779987 2.435342 1.391556 0.000000 6 C 1.394975 2.416163 2.823558 2.421637 1.398344 7 H 2.158454 3.402981 3.910155 3.405775 2.160148 8 H 3.398384 3.866954 3.415467 2.147440 1.086991 9 H 3.874721 3.400541 2.164390 1.086278 2.142889 10 C 3.768986 2.475585 1.470787 2.534858 3.803178 11 C 4.952613 3.748045 2.523891 3.067985 4.455005 12 C 6.258263 4.957439 3.890741 4.550133 5.936384 13 C 7.100491 5.811044 4.803992 5.436998 6.793608 14 C 8.460427 7.132619 6.203480 6.891677 8.254492 15 C 9.156609 7.793451 6.888171 7.618320 9.004304 16 C 10.482792 9.108605 8.251848 9.004709 10.389127 17 C 11.153467 9.795383 8.963147 9.706287 11.071886 18 C 10.606463 9.294228 8.463434 9.162443 10.487743 19 C 9.293994 8.005426 7.135804 7.799807 9.113869 20 H 9.023958 7.806800 6.960233 7.560671 8.808316 21 H 11.302825 10.024365 9.228682 9.906791 11.195379 22 H 12.205687 10.841875 10.034591 10.790601 12.156856 23 H 11.100074 9.720626 8.884934 9.649659 11.034540 24 H 8.788446 7.433316 6.517926 7.239012 8.620953 25 H 6.927844 5.726110 4.728527 5.255189 6.539800 26 H 6.689619 5.368227 4.389393 5.109069 6.479311 27 H 5.167578 4.158314 2.783725 2.793402 4.143390 28 H 4.010029 2.617868 2.166765 3.460413 4.600546 29 H 2.151345 1.087730 2.154954 3.396540 3.867714 30 H 1.086893 2.151306 3.420202 3.875475 3.400347 6 7 8 9 10 6 C 0.000000 7 H 1.086601 0.000000 8 H 2.157577 2.488350 0.000000 9 H 3.399547 4.293729 2.458386 0.000000 10 C 4.293438 5.379979 4.679455 2.773555 0.000000 11 C 5.243889 6.314413 5.125938 2.799046 1.343547 12 C 6.677664 7.756896 6.599783 4.227341 2.493966 13 C 7.530636 8.596361 7.426145 5.084066 3.460473 14 C 8.962884 10.034144 8.889641 6.524968 4.804047 15 C 9.703249 10.787608 9.651345 7.241955 5.432923 16 C 11.069465 12.154426 11.036454 8.623970 6.790671 17 C 11.742392 12.817071 11.709775 9.328143 7.530991 18 C 11.155776 12.207659 11.106864 8.797447 7.103887 19 C 9.797687 10.843791 9.727862 7.443312 5.814758 20 H 9.479870 10.490747 9.394593 7.226924 5.765074 21 H 11.846137 12.876661 11.798234 9.550721 7.922506 22 H 12.817247 13.892514 12.795410 10.409651 8.596917 23 H 11.705547 12.791273 11.683944 9.268110 7.420970 24 H 9.322361 10.404139 9.267469 6.866419 5.075704 25 H 7.285290 8.315039 7.130138 4.908894 3.575179 26 H 7.171924 8.249898 7.159622 4.815477 2.986835 27 H 5.167520 6.183321 4.613014 2.174087 2.107121 28 H 4.827640 5.892710 5.561929 3.833921 1.090487 29 H 3.399625 4.298954 4.954682 4.302324 2.662201 30 H 2.156876 2.490726 4.301450 4.961595 4.626588 11 12 13 14 15 11 C 0.000000 12 C 1.483130 0.000000 13 C 2.493828 1.343508 0.000000 14 C 3.891013 2.524516 1.470782 0.000000 15 C 4.550640 3.068279 2.534936 1.407804 0.000000 16 C 5.937049 4.455649 3.803223 2.435391 1.391576 17 C 6.678119 5.244746 4.293266 2.823392 2.421592 18 C 6.258540 4.953649 3.768815 2.440681 2.788709 19 C 4.957437 3.748874 2.475342 1.405982 2.410127 20 H 4.963396 4.001667 2.662046 2.154955 3.396734 21 H 7.106785 5.882041 4.626462 3.420120 3.875558 22 H 7.757477 6.315410 5.379801 3.909989 3.405882 23 H 6.600435 5.126303 4.679460 3.415494 2.147369 24 H 4.227880 2.798664 2.773750 2.164527 1.086197 25 H 2.689447 2.088046 1.090454 2.166613 3.461040 26 H 2.199880 1.091098 2.107475 2.785483 2.793801 27 H 1.091112 2.200236 2.987218 4.390367 5.114459 28 H 2.088654 2.690551 3.575519 4.728873 5.247668 29 H 4.000727 4.963564 5.758440 6.954390 7.551596 30 H 5.880841 7.106505 7.917150 9.223780 9.899195 16 17 18 19 20 16 C 0.000000 17 C 1.398360 0.000000 18 C 2.411958 1.395010 0.000000 19 C 2.780159 2.416186 1.394079 0.000000 20 H 3.867910 3.399640 2.151341 1.087753 0.000000 21 H 3.400423 2.156847 1.086875 2.151422 2.472021 22 H 2.160367 1.086599 2.158185 3.402828 4.298708 23 H 1.087009 2.157778 3.398635 3.867146 4.954899 24 H 2.142810 3.399438 3.874756 3.400605 4.302489 25 H 4.600862 4.827156 4.008968 2.616537 2.337362 26 H 4.144842 5.170154 5.170880 4.161211 4.647344 27 H 6.483838 7.172893 6.687290 5.365005 5.275741 28 H 6.534323 7.286212 6.934500 5.733431 5.767441 29 H 8.800606 9.475379 9.022028 7.804390 7.660221 30 H 11.188707 11.842080 11.300958 10.022124 9.747568 21 22 23 24 25 21 H 0.000000 22 H 2.490216 0.000000 23 H 4.301635 2.488955 0.000000 24 H 4.961616 4.293837 2.458166 0.000000 25 H 4.671262 5.892103 5.562484 3.835234 0.000000 26 H 6.188452 6.186263 4.613563 2.171387 3.061537 27 H 7.488869 8.250900 7.166193 4.825011 2.970725 28 H 7.761822 8.316270 7.120442 4.893194 3.826981 29 H 9.747800 10.486818 9.384879 7.213810 5.754886 30 H 11.974177 12.873017 11.789761 9.539940 7.751582 26 27 28 29 30 26 H 0.000000 27 H 2.941058 0.000000 28 H 2.971980 3.061700 0.000000 29 H 5.282258 4.644138 2.339438 0.000000 30 H 7.493081 6.184690 4.672568 2.471936 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3417239 0.1444563 0.1443134 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9678987272 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005693 -0.000911 0.000292 Rot= 1.000000 0.000043 -0.000002 -0.000020 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101799886 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015222 0.000030022 -0.000003352 2 6 -0.000011770 -0.000018026 0.000025522 3 6 0.000076460 0.000017829 0.000067716 4 6 -0.000033533 -0.000036265 0.000043501 5 6 0.000031554 0.000049744 -0.000095511 6 6 -0.000040424 -0.000063258 -0.000000150 7 1 0.000009494 0.000018016 0.000001418 8 1 -0.000021977 -0.000010413 0.000028503 9 1 0.000009806 -0.000005718 -0.000017481 10 6 -0.002386556 0.001966927 -0.000655024 11 6 0.002459563 -0.003620551 0.001168647 12 6 0.002458997 0.003751108 -0.000981979 13 6 -0.002315165 -0.002088923 0.000432190 14 6 -0.000067267 0.000102910 -0.000116822 15 6 -0.000008085 0.000040689 0.000043229 16 6 -0.000010474 -0.000008270 0.000028285 17 6 0.000051008 -0.000071058 -0.000020419 18 6 -0.000022531 0.000018437 -0.000021835 19 6 0.000071776 -0.000058687 0.000077554 20 1 -0.000006665 0.000007613 -0.000005884 21 1 0.000004309 -0.000006314 0.000002560 22 1 -0.000008600 0.000030998 0.000002569 23 1 0.000008310 -0.000010018 -0.000001671 24 1 0.000014696 -0.000022500 -0.000040380 25 1 -0.000010693 0.000002964 -0.000001317 26 1 -0.000129836 -0.000039243 -0.000109482 27 1 -0.000141067 0.000012472 0.000146918 28 1 -0.000010733 -0.000003142 0.000010132 29 1 0.000013367 0.000011643 -0.000011845 30 1 0.000000814 0.000001014 0.000004407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003751108 RMS 0.000827855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003181095 RMS 0.000376885 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-04 DEPred=-1.28D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 9.9379D-01 5.5736D-01 Trust test= 1.01D+00 RLast= 1.86D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00157 0.00739 0.01725 0.01818 Eigenvalues --- 0.01961 0.02044 0.02067 0.02088 0.02093 Eigenvalues --- 0.02146 0.02166 0.02169 0.02233 0.02327 Eigenvalues --- 0.02368 0.02464 0.02478 0.02565 0.02598 Eigenvalues --- 0.02634 0.02724 0.02766 0.02818 0.02883 Eigenvalues --- 0.02970 0.11938 0.12004 0.12210 0.12462 Eigenvalues --- 0.13033 0.13237 0.14141 0.14606 0.14815 Eigenvalues --- 0.15128 0.15605 0.15859 0.15977 0.16021 Eigenvalues --- 0.16670 0.17480 0.19438 0.20500 0.20808 Eigenvalues --- 0.21992 0.22252 0.22488 0.22942 0.23256 Eigenvalues --- 0.23763 0.24967 0.33132 0.33566 0.33925 Eigenvalues --- 0.34793 0.34917 0.34993 0.35080 0.35106 Eigenvalues --- 0.35145 0.35183 0.35200 0.35213 0.35227 Eigenvalues --- 0.35326 0.35387 0.35434 0.35901 0.37758 Eigenvalues --- 0.38400 0.41745 0.42187 0.42499 0.42879 Eigenvalues --- 0.44647 0.45671 0.46417 0.48034 0.48877 Eigenvalues --- 0.48993 0.57403 0.580681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.18399170D-06 EMin= 1.40664661D-03 Quartic linear search produced a step of 0.05623. Iteration 1 RMS(Cart)= 0.00125677 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 0.00002 0.00001 0.00001 0.00002 2.63436 R2 2.63612 0.00003 -0.00002 0.00011 0.00010 2.63622 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65718 0.00000 -0.00002 0.00004 0.00002 2.65721 R5 2.05551 0.00001 0.00000 0.00003 0.00002 2.05554 R6 2.66014 0.00004 -0.00002 0.00013 0.00010 2.66025 R7 2.77938 -0.00003 0.00007 -0.00025 -0.00018 2.77921 R8 2.62966 0.00005 -0.00001 0.00009 0.00008 2.62974 R9 2.05277 -0.00001 0.00000 -0.00003 -0.00003 2.05273 R10 2.64249 -0.00003 0.00000 -0.00006 -0.00006 2.64243 R11 2.05411 0.00001 0.00000 0.00002 0.00002 2.05413 R12 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R13 2.53894 0.00017 -0.00009 0.00034 0.00024 2.53918 R14 2.06072 0.00000 -0.00001 -0.00001 -0.00002 2.06070 R15 2.80271 -0.00035 0.00027 -0.00101 -0.00074 2.80197 R16 2.06190 0.00001 0.00002 0.00008 0.00010 2.06200 R17 2.53886 0.00022 -0.00010 0.00044 0.00034 2.53920 R18 2.06188 0.00001 0.00002 0.00002 0.00004 2.06192 R19 2.77937 -0.00004 0.00007 -0.00026 -0.00019 2.77919 R20 2.06066 -0.00001 -0.00001 -0.00005 -0.00006 2.06060 R21 2.66036 -0.00001 -0.00002 0.00003 0.00001 2.66037 R22 2.65692 0.00009 -0.00003 0.00027 0.00024 2.65716 R23 2.62970 0.00002 0.00000 0.00000 0.00000 2.62969 R24 2.05262 0.00000 0.00000 0.00001 0.00001 2.05263 R25 2.64252 0.00002 0.00000 0.00002 0.00002 2.64253 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63619 -0.00003 -0.00001 -0.00005 -0.00005 2.63613 R28 2.05338 0.00001 0.00000 0.00002 0.00002 2.05340 R29 2.63443 -0.00003 0.00001 -0.00009 -0.00008 2.63435 R30 2.05390 0.00001 0.00000 0.00001 0.00001 2.05391 R31 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05553 A1 2.09556 0.00001 -0.00001 0.00006 0.00005 2.09561 A2 2.08994 -0.00001 0.00000 -0.00003 -0.00003 2.08991 A3 2.09769 0.00000 0.00000 -0.00003 -0.00002 2.09766 A4 2.11718 0.00000 0.00001 -0.00001 0.00000 2.11718 A5 2.08887 -0.00002 0.00000 -0.00011 -0.00011 2.08876 A6 2.07712 0.00002 -0.00001 0.00012 0.00011 2.07724 A7 2.05687 -0.00001 0.00000 -0.00006 -0.00006 2.05681 A8 2.07221 0.00001 -0.00004 0.00009 0.00005 2.07226 A9 2.15410 0.00000 0.00004 -0.00004 0.00000 2.15411 A10 2.11039 0.00000 0.00000 0.00004 0.00004 2.11043 A11 2.09208 0.00002 0.00001 0.00005 0.00006 2.09214 A12 2.08067 -0.00002 -0.00002 -0.00009 -0.00010 2.08057 A13 2.10232 0.00000 0.00000 0.00000 -0.00001 2.10232 A14 2.08713 -0.00004 0.00002 -0.00021 -0.00019 2.08693 A15 2.09373 0.00004 -0.00002 0.00022 0.00020 2.09392 A16 2.08401 -0.00001 0.00000 -0.00003 -0.00003 2.08398 A17 2.10069 -0.00002 0.00001 -0.00016 -0.00015 2.10053 A18 2.09848 0.00002 -0.00001 0.00019 0.00018 2.09866 A19 2.22395 0.00003 0.00006 0.00024 0.00029 2.22424 A20 2.00261 0.00000 -0.00004 0.00015 0.00012 2.00272 A21 2.05660 -0.00003 -0.00002 -0.00040 -0.00042 2.05618 A22 2.16013 0.00006 0.00008 0.00025 0.00029 2.16042 A23 2.08589 0.00025 0.00021 0.00097 0.00115 2.08704 A24 2.03563 -0.00023 -0.00001 -0.00121 -0.00125 2.03438 A25 2.15998 -0.00002 0.00010 -0.00024 -0.00018 2.15980 A26 2.03510 -0.00014 -0.00005 -0.00055 -0.00063 2.03447 A27 2.08655 0.00024 0.00022 0.00086 0.00105 2.08760 A28 2.22502 -0.00001 0.00007 -0.00001 0.00007 2.22509 A29 2.05572 0.00000 -0.00004 -0.00019 -0.00023 2.05550 A30 2.00243 0.00001 -0.00004 0.00019 0.00015 2.00258 A31 2.15408 0.00004 0.00003 0.00020 0.00023 2.15430 A32 2.07205 -0.00004 -0.00003 -0.00018 -0.00021 2.07183 A33 2.05706 0.00000 0.00000 -0.00002 -0.00001 2.05705 A34 2.11029 -0.00002 0.00000 -0.00004 -0.00004 2.11025 A35 2.09224 -0.00004 0.00003 -0.00043 -0.00039 2.09185 A36 2.08062 0.00006 -0.00004 0.00047 0.00043 2.08106 A37 2.10221 0.00001 0.00000 0.00002 0.00001 2.10223 A38 2.08696 0.00000 0.00000 0.00007 0.00007 2.08703 A39 2.09401 0.00000 0.00000 -0.00008 -0.00008 2.09392 A40 2.08417 0.00002 0.00000 0.00007 0.00007 2.08424 A41 2.09882 -0.00004 0.00002 -0.00029 -0.00028 2.09854 A42 2.10019 0.00002 -0.00001 0.00022 0.00021 2.10040 A43 2.09549 0.00000 0.00000 -0.00003 -0.00003 2.09546 A44 2.09761 0.00000 0.00000 -0.00002 -0.00001 2.09760 A45 2.09008 0.00000 0.00000 0.00005 0.00005 2.09013 A46 2.11712 0.00000 0.00001 0.00000 0.00000 2.11712 A47 2.07729 -0.00001 0.00000 -0.00008 -0.00008 2.07721 A48 2.08877 0.00001 -0.00001 0.00008 0.00007 2.08884 D1 0.00335 0.00000 -0.00004 0.00009 0.00005 0.00340 D2 3.14054 0.00000 -0.00001 0.00010 0.00009 3.14063 D3 -3.13962 0.00000 -0.00002 0.00009 0.00007 -3.13955 D4 -0.00243 0.00000 0.00001 0.00010 0.00011 -0.00232 D5 0.00224 0.00000 -0.00001 0.00003 0.00002 0.00226 D6 3.13945 0.00000 0.00003 -0.00002 0.00001 3.13946 D7 -3.13797 0.00000 -0.00003 0.00003 0.00000 -3.13797 D8 -0.00076 0.00000 0.00001 -0.00002 -0.00001 -0.00077 D9 -0.00867 0.00000 0.00006 0.00002 0.00008 -0.00859 D10 3.13303 0.00000 0.00009 -0.00003 0.00006 3.13309 D11 3.13730 0.00000 0.00003 0.00002 0.00004 3.13735 D12 -0.00419 0.00000 0.00006 -0.00003 0.00002 -0.00417 D13 0.00862 -0.00001 -0.00004 -0.00025 -0.00029 0.00834 D14 -3.12256 -0.00001 -0.00013 -0.00021 -0.00034 -3.12290 D15 -3.13308 -0.00001 -0.00007 -0.00020 -0.00026 -3.13334 D16 0.01893 0.00000 -0.00016 -0.00016 -0.00031 0.01861 D17 -3.01086 0.00002 -0.00105 0.00187 0.00082 -3.01003 D18 0.12317 -0.00001 -0.00105 0.00000 -0.00104 0.12212 D19 0.13085 0.00002 -0.00102 0.00182 0.00080 0.13165 D20 -3.01832 -0.00002 -0.00102 -0.00005 -0.00107 -3.01938 D21 -0.00331 0.00001 -0.00001 0.00038 0.00036 -0.00294 D22 -3.13970 0.00000 -0.00003 0.00012 0.00009 -3.13962 D23 3.12794 0.00001 0.00008 0.00033 0.00042 3.12836 D24 -0.00846 0.00000 0.00006 0.00007 0.00014 -0.00832 D25 -0.00226 -0.00001 0.00004 -0.00026 -0.00022 -0.00248 D26 -3.13948 0.00000 -0.00001 -0.00021 -0.00022 -3.13969 D27 3.13412 0.00000 0.00006 0.00000 0.00005 3.13417 D28 -0.00310 0.00000 0.00001 0.00005 0.00006 -0.00304 D29 3.11866 0.00075 0.00195 -0.00229 -0.00033 3.11834 D30 0.03867 -0.00087 -0.00166 -0.00252 -0.00419 0.03448 D31 -0.01516 0.00079 0.00195 -0.00037 0.00159 -0.01357 D32 -3.09515 -0.00083 -0.00166 -0.00060 -0.00227 -3.09742 D33 -1.82212 -0.00318 0.00000 0.00000 0.00000 -1.82212 D34 1.25916 -0.00156 0.00348 0.00137 0.00485 1.26401 D35 1.25950 -0.00159 0.00354 0.00030 0.00383 1.26333 D36 -1.94240 0.00002 0.00702 0.00167 0.00868 -1.93372 D37 3.11720 0.00078 0.00190 -0.00126 0.00064 3.11785 D38 -0.01746 0.00081 0.00191 0.00015 0.00207 -0.01539 D39 0.03760 -0.00087 -0.00166 -0.00262 -0.00429 0.03331 D40 -3.09706 -0.00084 -0.00165 -0.00121 -0.00287 -3.09992 D41 0.11318 0.00001 -0.00105 -0.00006 -0.00111 0.11207 D42 -3.02772 0.00002 -0.00109 0.00003 -0.00106 -3.02878 D43 -3.03516 -0.00001 -0.00106 -0.00144 -0.00250 -3.03766 D44 0.10712 -0.00001 -0.00110 -0.00135 -0.00245 0.10467 D45 -3.13338 0.00000 -0.00009 -0.00008 -0.00017 -3.13355 D46 0.01730 0.00000 -0.00020 -0.00014 -0.00034 0.01697 D47 0.00753 0.00000 -0.00005 -0.00017 -0.00022 0.00731 D48 -3.12497 0.00000 -0.00016 -0.00023 -0.00039 -3.12536 D49 3.13350 0.00000 0.00011 -0.00009 0.00003 3.13352 D50 -0.00398 0.00000 0.00006 -0.00007 -0.00001 -0.00399 D51 -0.00745 0.00000 0.00007 0.00000 0.00007 -0.00737 D52 3.13826 0.00000 0.00002 0.00002 0.00004 3.13830 D53 -0.00294 0.00001 0.00000 0.00027 0.00027 -0.00268 D54 -3.13991 0.00000 -0.00003 0.00002 -0.00001 -3.13992 D55 3.12962 0.00000 0.00010 0.00033 0.00043 3.13005 D56 -0.00734 0.00000 0.00007 0.00008 0.00015 -0.00719 D57 -0.00198 -0.00001 0.00004 -0.00020 -0.00016 -0.00215 D58 -3.13924 -0.00001 0.00001 -0.00049 -0.00047 -3.13971 D59 3.13496 0.00000 0.00007 0.00005 0.00012 3.13508 D60 -0.00229 0.00000 0.00005 -0.00024 -0.00019 -0.00248 D61 0.00209 0.00000 -0.00002 0.00003 0.00002 0.00211 D62 -3.13846 0.00000 -0.00003 -0.00010 -0.00013 -3.13858 D63 3.13934 0.00001 0.00001 0.00032 0.00033 3.13967 D64 -0.00121 0.00000 0.00000 0.00019 0.00018 -0.00103 D65 0.00273 0.00000 -0.00004 0.00006 0.00003 0.00276 D66 3.14018 0.00000 0.00002 0.00005 0.00006 3.14024 D67 -3.13990 0.00000 -0.00003 0.00020 0.00017 -3.13973 D68 -0.00245 0.00000 0.00003 0.00018 0.00021 -0.00225 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008430 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-1.479918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419777 0.869238 -0.038893 2 6 0 2.229075 1.068405 1.327604 3 6 0 1.301669 0.301827 2.055262 4 6 0 0.560412 -0.670242 1.357153 5 6 0 0.749373 -0.870160 -0.006987 6 6 0 1.680979 -0.103067 -0.713354 7 1 0 1.824505 -0.260822 -1.778814 8 1 0 0.163751 -1.625558 -0.524663 9 1 0 -0.177481 -1.268996 1.883430 10 6 0 1.153963 0.552187 3.496942 11 6 0 0.434000 -0.159910 4.380137 12 6 0 0.364627 0.150649 5.828326 13 6 0 1.012469 -0.550451 6.773976 14 6 0 1.024461 -0.300117 8.223147 15 6 0 0.223713 0.674327 8.848598 16 6 0 0.284117 0.873524 10.224516 17 6 0 1.143038 0.103563 11.014989 18 6 0 1.939567 -0.870534 10.412783 19 6 0 1.877827 -1.068837 9.034303 20 1 0 2.502582 -1.829241 8.571000 21 1 0 2.609538 -1.477969 11.015670 22 1 0 1.186168 0.260806 12.089298 23 1 0 -0.345002 1.630881 10.685141 24 1 0 -0.458352 1.276092 8.254878 25 1 0 1.610735 -1.403853 6.453341 26 1 0 -0.210925 1.033450 6.111073 27 1 0 -0.097701 -1.052451 4.046512 28 1 0 1.707679 1.414546 3.869601 29 1 0 2.809235 1.827680 1.847316 30 1 0 3.144877 1.475034 -0.576083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394041 0.000000 3 C 2.440821 1.406133 0.000000 4 C 2.788581 2.410022 1.407742 0.000000 5 C 2.411799 2.780052 2.435458 1.391600 0.000000 6 C 1.395026 2.416250 2.823659 2.421643 1.398312 7 H 2.158405 3.402992 3.910252 3.405855 2.160226 8 H 3.398475 3.867027 3.415506 2.147370 1.086999 9 H 3.874677 3.400573 2.164461 1.086259 2.142849 10 C 3.768944 2.475555 1.470693 2.534825 3.803194 11 C 4.952806 3.748201 2.524103 3.068363 4.455420 12 C 6.258137 4.957312 3.890619 4.550119 5.936410 13 C 7.100086 5.810661 4.803777 5.436973 6.793592 14 C 8.460237 7.132493 6.203385 6.891605 8.254437 15 C 9.156865 7.793723 6.888407 7.618594 9.004618 16 C 10.483255 9.109110 8.252209 9.004981 10.389444 17 C 11.153683 9.795704 8.963324 9.706288 11.071904 18 C 10.606364 9.294287 8.463422 9.162239 10.487525 19 C 9.293693 8.005272 7.135664 7.799558 9.113606 20 H 9.023243 7.806275 6.959776 7.560086 8.807692 21 H 11.302600 10.024340 9.228603 9.906478 11.195026 22 H 12.205941 10.842228 10.034784 10.790614 12.156890 23 H 11.100856 9.721406 8.885534 9.650197 11.035147 24 H 8.788390 7.433204 6.517830 7.239110 8.621102 25 H 6.926082 5.724298 4.727364 5.254760 6.539313 26 H 6.691013 5.369954 4.390082 5.108551 6.478933 27 H 5.169248 4.159853 2.785207 2.794969 4.145072 28 H 4.010084 2.617903 2.166752 3.460486 4.600670 29 H 2.151296 1.087743 2.155046 3.396628 3.867792 30 H 1.086891 2.151294 3.420206 3.875445 3.400331 6 7 8 9 10 6 C 0.000000 7 H 1.086597 0.000000 8 H 2.157676 2.488676 0.000000 9 H 3.399492 4.293763 2.458147 0.000000 10 C 4.293448 5.379983 4.679359 2.773603 0.000000 11 C 5.244219 6.314774 5.126229 2.799558 1.343675 12 C 6.677629 7.756877 6.599677 4.227467 2.493920 13 C 7.530416 8.596133 7.426056 5.084263 3.460460 14 C 8.962750 10.033985 8.889420 6.524983 4.804187 15 C 9.703550 10.787907 9.651481 7.242308 5.433277 16 C 11.069867 12.154813 11.036519 8.624221 6.791181 17 C 11.742491 12.817121 11.709502 9.328079 7.531429 18 C 11.155572 12.207376 11.106364 8.797189 7.104236 19 C 9.797361 10.843396 9.727375 7.443074 5.814986 20 H 9.479131 10.489918 9.393758 7.226355 5.765070 21 H 11.845783 12.876201 11.797582 9.550338 7.922847 22 H 12.817376 13.892592 12.795144 10.409590 8.597355 23 H 11.706274 12.792008 11.684302 9.268628 7.421636 24 H 9.322446 10.404255 9.267519 6.866710 5.075584 25 H 7.284127 8.313881 7.129899 4.909175 3.574218 26 H 7.172432 8.250360 7.158471 4.814078 2.988012 27 H 5.169270 6.185142 4.614374 2.175358 2.107974 28 H 4.827767 5.892801 5.561969 3.834071 1.090476 29 H 3.399673 4.298879 4.954768 4.302462 2.662343 30 H 2.156906 2.490611 4.301561 4.961549 4.626545 11 12 13 14 15 11 C 0.000000 12 C 1.482738 0.000000 13 C 2.493514 1.343686 0.000000 14 C 3.890633 2.524626 1.470683 0.000000 15 C 4.550529 3.068572 2.535009 1.407809 0.000000 16 C 5.936937 4.455953 3.803213 2.435369 1.391574 17 C 6.677830 5.244961 4.293131 2.823367 2.421607 18 C 6.258158 4.953836 3.768671 2.440758 2.788804 19 C 4.957020 3.749028 2.475207 1.406108 2.410229 20 H 4.962764 4.001634 2.661773 2.155009 3.396786 21 H 7.106373 5.882224 4.626326 3.420232 3.875660 22 H 7.757185 6.315602 5.379680 3.909975 3.405797 23 H 6.600519 5.126725 4.679546 3.415494 2.147399 24 H 4.227530 2.798583 2.773561 2.164295 1.086203 25 H 2.688917 2.088038 1.090424 2.166601 3.461201 26 H 2.199131 1.091121 2.108288 2.786654 2.794981 27 H 1.091165 2.199104 2.987229 4.389707 5.113227 28 H 2.088496 2.690321 3.574902 4.728660 5.247903 29 H 4.000929 4.963565 5.758111 6.954434 7.552025 30 H 5.880988 7.106352 7.916636 9.223545 9.899441 16 17 18 19 20 16 C 0.000000 17 C 1.398368 0.000000 18 C 2.411991 1.394982 0.000000 19 C 2.780160 2.416103 1.394038 0.000000 20 H 3.867899 3.399585 2.151342 1.087742 0.000000 21 H 3.400445 2.156818 1.086881 2.151419 2.472093 22 H 2.160215 1.086611 2.158296 3.402842 4.298798 23 H 1.086994 2.157722 3.398605 3.867133 4.954874 24 H 2.143081 3.399630 3.874864 3.400577 4.302343 25 H 4.600882 4.826973 4.008708 2.616283 2.336840 26 H 4.146210 5.171682 5.172474 4.162664 4.648587 27 H 6.482507 7.171853 6.686775 5.364796 5.275970 28 H 6.534843 7.286568 6.934594 5.733262 5.766903 29 H 8.801369 9.476023 9.022411 7.804493 7.659962 30 H 11.189223 11.842350 11.300869 10.021787 9.746789 21 22 23 24 25 21 H 0.000000 22 H 2.490380 0.000000 23 H 4.301570 2.488623 0.000000 24 H 4.961730 4.293952 2.458638 0.000000 25 H 4.670968 5.891973 5.562611 3.835200 0.000000 26 H 6.190098 6.187731 4.614867 2.171634 3.062032 27 H 7.488616 8.249810 7.164692 4.823123 2.972384 28 H 7.761849 8.316640 7.121228 4.893007 3.824720 29 H 9.748123 10.487498 9.385898 7.213752 5.752797 30 H 11.973953 12.873335 11.790619 9.539849 7.749477 26 27 28 29 30 26 H 0.000000 27 H 2.937042 0.000000 28 H 2.974975 3.062151 0.000000 29 H 5.285054 4.645631 2.339602 0.000000 30 H 7.494963 6.186346 4.672612 2.471817 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3416860 0.1444538 0.1443127 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9611622080 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000155 0.000250 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101801429 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003590 0.000000728 -0.000006949 2 6 -0.000015781 -0.000009800 0.000012231 3 6 0.000004284 0.000004961 -0.000016845 4 6 -0.000009080 0.000003341 0.000024038 5 6 0.000025324 0.000021272 -0.000037699 6 6 -0.000007922 -0.000008079 0.000009915 7 1 -0.000003309 0.000007118 -0.000001353 8 1 -0.000009217 -0.000002029 0.000014092 9 1 0.000000054 -0.000002514 0.000000666 10 6 -0.002325202 0.001738931 -0.000455460 11 6 0.002325541 -0.003486671 0.000838873 12 6 0.002338642 0.003536916 -0.000643974 13 6 -0.002320774 -0.001781758 0.000246402 14 6 -0.000022355 0.000002065 0.000008788 15 6 0.000003668 -0.000002726 -0.000012806 16 6 -0.000000037 0.000000043 0.000010385 17 6 0.000017011 -0.000020855 -0.000001679 18 6 -0.000001692 0.000012703 -0.000000871 19 6 0.000006432 -0.000010394 0.000010061 20 1 0.000000727 0.000002848 -0.000003164 21 1 0.000000888 -0.000008440 -0.000001052 22 1 -0.000000020 0.000002301 -0.000001292 23 1 0.000000396 -0.000000409 -0.000003986 24 1 0.000001682 -0.000000643 0.000002783 25 1 0.000004181 0.000000908 -0.000001360 26 1 -0.000008538 0.000003936 -0.000012227 27 1 -0.000007820 -0.000005079 0.000023297 28 1 0.000002921 -0.000001749 0.000000709 29 1 0.000002341 0.000002157 -0.000004218 30 1 0.000001244 0.000000917 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536916 RMS 0.000774090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056973 RMS 0.000359126 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-06 DEPred=-1.48D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 9.9379D-01 4.2090D-02 Trust test= 1.04D+00 RLast= 1.40D-02 DXMaxT set to 5.91D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00158 0.00729 0.01725 0.01817 Eigenvalues --- 0.01964 0.02044 0.02067 0.02087 0.02092 Eigenvalues --- 0.02147 0.02166 0.02169 0.02234 0.02327 Eigenvalues --- 0.02368 0.02473 0.02482 0.02565 0.02601 Eigenvalues --- 0.02637 0.02722 0.02766 0.02825 0.02894 Eigenvalues --- 0.02963 0.11925 0.11958 0.12098 0.12469 Eigenvalues --- 0.13034 0.13226 0.14135 0.14397 0.14808 Eigenvalues --- 0.15117 0.15579 0.15857 0.15978 0.16024 Eigenvalues --- 0.16663 0.17335 0.19439 0.20522 0.20828 Eigenvalues --- 0.21993 0.22250 0.22493 0.22936 0.23265 Eigenvalues --- 0.23800 0.24917 0.33097 0.33574 0.33914 Eigenvalues --- 0.34787 0.34918 0.34999 0.35080 0.35105 Eigenvalues --- 0.35147 0.35183 0.35201 0.35212 0.35227 Eigenvalues --- 0.35326 0.35388 0.35428 0.35854 0.37473 Eigenvalues --- 0.38409 0.41739 0.42177 0.42499 0.42873 Eigenvalues --- 0.44649 0.45681 0.46424 0.47930 0.48880 Eigenvalues --- 0.48991 0.57403 0.585591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.13606504D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05858 -0.05858 Iteration 1 RMS(Cart)= 0.00062214 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00000 0.00000 0.00001 0.00001 2.63436 R2 2.63622 0.00000 0.00001 -0.00001 -0.00001 2.63621 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65721 -0.00001 0.00000 -0.00003 -0.00003 2.65718 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66025 -0.00001 0.00001 -0.00002 -0.00002 2.66023 R7 2.77921 0.00000 -0.00001 0.00004 0.00003 2.77924 R8 2.62974 0.00002 0.00000 0.00003 0.00004 2.62978 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64243 -0.00002 0.00000 -0.00004 -0.00004 2.64239 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.53918 -0.00002 0.00001 -0.00007 -0.00006 2.53912 R14 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R15 2.80197 -0.00003 -0.00004 0.00001 -0.00004 2.80193 R16 2.06200 0.00000 0.00001 0.00000 0.00000 2.06201 R17 2.53920 -0.00001 0.00002 -0.00005 -0.00003 2.53916 R18 2.06192 0.00000 0.00000 0.00001 0.00001 2.06194 R19 2.77919 0.00001 -0.00001 0.00003 0.00002 2.77921 R20 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R21 2.66037 -0.00001 0.00000 -0.00003 -0.00003 2.66034 R22 2.65716 0.00001 0.00001 0.00001 0.00002 2.65718 R23 2.62969 0.00001 0.00000 0.00002 0.00002 2.62971 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R25 2.64253 0.00001 0.00000 0.00001 0.00001 2.64254 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63613 -0.00001 0.00000 -0.00002 -0.00002 2.63611 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63435 0.00000 0.00000 -0.00001 -0.00001 2.63434 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R31 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05553 A1 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A2 2.08991 0.00000 0.00000 -0.00001 -0.00002 2.08989 A3 2.09766 0.00000 0.00000 0.00002 0.00001 2.09768 A4 2.11718 0.00000 0.00000 0.00002 0.00002 2.11720 A5 2.08876 -0.00001 -0.00001 -0.00004 -0.00005 2.08871 A6 2.07724 0.00000 0.00001 0.00002 0.00003 2.07727 A7 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05681 A8 2.07226 0.00001 0.00000 0.00001 0.00001 2.07227 A9 2.15411 -0.00001 0.00000 0.00000 0.00000 2.15410 A10 2.11043 0.00000 0.00000 -0.00002 -0.00001 2.11042 A11 2.09214 0.00000 0.00000 0.00003 0.00004 2.09218 A12 2.08057 0.00000 -0.00001 -0.00002 -0.00002 2.08055 A13 2.10232 0.00000 0.00000 0.00002 0.00002 2.10234 A14 2.08693 -0.00002 -0.00001 -0.00012 -0.00013 2.08680 A15 2.09392 0.00001 0.00001 0.00010 0.00011 2.09403 A16 2.08398 0.00000 0.00000 -0.00002 -0.00002 2.08396 A17 2.10053 0.00000 -0.00001 -0.00001 -0.00002 2.10052 A18 2.09866 0.00000 0.00001 0.00002 0.00004 2.09869 A19 2.22424 -0.00001 0.00002 -0.00002 0.00000 2.22424 A20 2.00272 0.00001 0.00001 0.00000 0.00000 2.00273 A21 2.05618 0.00001 -0.00002 0.00003 0.00000 2.05618 A22 2.16042 0.00003 0.00002 0.00004 0.00006 2.16048 A23 2.08704 0.00009 0.00007 0.00013 0.00020 2.08724 A24 2.03438 -0.00005 -0.00007 -0.00017 -0.00024 2.03413 A25 2.15980 0.00001 -0.00001 -0.00003 -0.00004 2.15976 A26 2.03447 -0.00003 -0.00004 -0.00004 -0.00008 2.03439 A27 2.08760 0.00009 0.00006 0.00008 0.00014 2.08775 A28 2.22509 0.00000 0.00000 -0.00002 -0.00001 2.22507 A29 2.05550 0.00000 -0.00001 0.00002 0.00000 2.05550 A30 2.00258 0.00000 0.00001 0.00000 0.00001 2.00258 A31 2.15430 0.00000 0.00001 0.00000 0.00001 2.15432 A32 2.07183 -0.00001 -0.00001 -0.00001 -0.00002 2.07181 A33 2.05705 0.00000 0.00000 0.00001 0.00001 2.05706 A34 2.11025 0.00000 0.00000 -0.00001 -0.00002 2.11023 A35 2.09185 0.00000 -0.00002 0.00002 0.00000 2.09185 A36 2.08106 0.00000 0.00003 -0.00001 0.00002 2.08107 A37 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A38 2.08703 -0.00001 0.00000 -0.00005 -0.00004 2.08698 A39 2.09392 0.00001 0.00000 0.00004 0.00004 2.09396 A40 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A41 2.09854 -0.00001 -0.00002 -0.00003 -0.00005 2.09849 A42 2.10040 0.00001 0.00001 0.00003 0.00004 2.10044 A43 2.09546 0.00000 0.00000 0.00000 -0.00001 2.09545 A44 2.09760 0.00000 0.00000 0.00002 0.00002 2.09761 A45 2.09013 0.00000 0.00000 -0.00002 -0.00001 2.09012 A46 2.11712 0.00000 0.00000 0.00000 0.00000 2.11713 A47 2.07721 0.00000 0.00000 -0.00001 -0.00002 2.07720 A48 2.08884 0.00000 0.00000 0.00001 0.00002 2.08886 D1 0.00340 0.00000 0.00000 -0.00002 -0.00002 0.00339 D2 3.14063 0.00000 0.00001 0.00000 0.00001 3.14063 D3 -3.13955 0.00000 0.00000 0.00002 0.00003 -3.13952 D4 -0.00232 0.00000 0.00001 0.00004 0.00005 -0.00227 D5 0.00226 0.00000 0.00000 -0.00006 -0.00006 0.00220 D6 3.13946 0.00000 0.00000 -0.00007 -0.00007 3.13939 D7 -3.13797 0.00000 0.00000 -0.00011 -0.00011 -3.13808 D8 -0.00077 0.00000 0.00000 -0.00012 -0.00012 -0.00088 D9 -0.00859 0.00000 0.00000 0.00010 0.00011 -0.00848 D10 3.13309 0.00000 0.00000 0.00006 0.00006 3.13315 D11 3.13735 0.00000 0.00000 0.00008 0.00009 3.13743 D12 -0.00417 0.00000 0.00000 0.00004 0.00004 -0.00413 D13 0.00834 0.00000 -0.00002 -0.00011 -0.00013 0.00821 D14 -3.12290 0.00000 -0.00002 -0.00025 -0.00027 -3.12316 D15 -3.13334 0.00000 -0.00002 -0.00006 -0.00008 -3.13342 D16 0.01861 0.00000 -0.00002 -0.00020 -0.00022 0.01840 D17 -3.01003 0.00000 0.00005 -0.00118 -0.00113 -3.01116 D18 0.12212 0.00000 -0.00006 -0.00103 -0.00109 0.12103 D19 0.13165 0.00000 0.00005 -0.00123 -0.00118 0.13046 D20 -3.01938 0.00000 -0.00006 -0.00108 -0.00114 -3.02052 D21 -0.00294 0.00000 0.00002 0.00003 0.00005 -0.00289 D22 -3.13962 0.00000 0.00001 -0.00001 0.00000 -3.13962 D23 3.12836 0.00000 0.00002 0.00017 0.00019 3.12855 D24 -0.00832 0.00000 0.00001 0.00012 0.00013 -0.00819 D25 -0.00248 0.00000 -0.00001 0.00006 0.00004 -0.00244 D26 -3.13969 0.00000 -0.00001 0.00007 0.00005 -3.13964 D27 3.13417 0.00000 0.00000 0.00010 0.00010 3.13427 D28 -0.00304 0.00000 0.00000 0.00011 0.00011 -0.00292 D29 3.11834 0.00077 -0.00002 0.00011 0.00009 3.11843 D30 0.03448 -0.00077 -0.00025 0.00014 -0.00011 0.03438 D31 -0.01357 0.00077 0.00009 -0.00004 0.00005 -0.01351 D32 -3.09742 -0.00077 -0.00013 -0.00002 -0.00015 -3.09757 D33 -1.82212 -0.00306 0.00000 0.00000 0.00000 -1.82212 D34 1.26401 -0.00154 0.00028 0.00019 0.00048 1.26449 D35 1.26333 -0.00155 0.00022 -0.00002 0.00021 1.26354 D36 -1.93372 -0.00004 0.00051 0.00018 0.00069 -1.93304 D37 3.11785 0.00078 0.00004 0.00035 0.00039 3.11824 D38 -0.01539 0.00078 0.00012 0.00036 0.00048 -0.01491 D39 0.03331 -0.00077 -0.00025 0.00016 -0.00010 0.03322 D40 -3.09992 -0.00077 -0.00017 0.00016 -0.00001 -3.09993 D41 0.11207 0.00000 -0.00007 0.00032 0.00026 0.11233 D42 -3.02878 0.00000 -0.00006 0.00044 0.00037 -3.02841 D43 -3.03766 0.00000 -0.00015 0.00032 0.00017 -3.03749 D44 0.10467 0.00000 -0.00014 0.00043 0.00029 0.10496 D45 -3.13355 0.00000 -0.00001 0.00015 0.00014 -3.13341 D46 0.01697 0.00000 -0.00002 0.00016 0.00014 0.01711 D47 0.00731 0.00000 -0.00001 0.00003 0.00002 0.00733 D48 -3.12536 0.00000 -0.00002 0.00005 0.00002 -3.12534 D49 3.13352 0.00000 0.00000 -0.00015 -0.00015 3.13337 D50 -0.00399 0.00000 0.00000 -0.00006 -0.00006 -0.00405 D51 -0.00737 0.00000 0.00000 -0.00004 -0.00004 -0.00741 D52 3.13830 0.00000 0.00000 0.00005 0.00005 3.13835 D53 -0.00268 0.00000 0.00002 -0.00001 0.00001 -0.00267 D54 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D55 3.13005 0.00000 0.00003 -0.00002 0.00000 3.13005 D56 -0.00719 0.00000 0.00001 -0.00002 -0.00001 -0.00720 D57 -0.00215 0.00000 -0.00001 -0.00001 -0.00002 -0.00216 D58 -3.13971 0.00000 -0.00003 -0.00002 -0.00005 -3.13975 D59 3.13508 0.00000 0.00001 -0.00001 -0.00001 3.13507 D60 -0.00248 0.00000 -0.00001 -0.00002 -0.00003 -0.00252 D61 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D62 -3.13858 0.00000 -0.00001 0.00008 0.00007 -3.13852 D63 3.13967 0.00000 0.00002 0.00001 0.00003 3.13970 D64 -0.00103 0.00000 0.00001 0.00008 0.00010 -0.00093 D65 0.00276 0.00000 0.00000 0.00002 0.00003 0.00278 D66 3.14024 0.00000 0.00000 -0.00007 -0.00007 3.14018 D67 -3.13973 0.00000 0.00001 -0.00005 -0.00004 -3.13977 D68 -0.00225 0.00000 0.00001 -0.00014 -0.00013 -0.00238 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-3.601414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419261 0.869430 -0.039336 2 6 0 2.228907 1.068642 1.327208 3 6 0 1.302020 0.301808 2.055228 4 6 0 0.560999 -0.670679 1.357470 5 6 0 0.749603 -0.870625 -0.006734 6 6 0 1.680625 -0.103211 -0.713483 7 1 0 1.823846 -0.260946 -1.778988 8 1 0 0.164112 -1.626387 -0.524027 9 1 0 -0.176342 -1.269845 1.884048 10 6 0 1.154618 0.552301 3.496932 11 6 0 0.434238 -0.159255 4.380178 12 6 0 0.365068 0.151374 5.828342 13 6 0 1.012472 -0.550147 6.773952 14 6 0 1.024290 -0.300090 8.223185 15 6 0 0.223586 0.674315 8.848719 16 6 0 0.283965 0.873325 10.224674 17 6 0 1.142825 0.103211 11.015075 18 6 0 1.939299 -0.870859 10.412778 19 6 0 1.877574 -1.068990 9.034279 20 1 0 2.502325 -1.829330 8.570875 21 1 0 2.609179 -1.478462 11.015604 22 1 0 1.185928 0.260375 12.089396 23 1 0 -0.345134 1.630672 10.685341 24 1 0 -0.458424 1.276189 8.255047 25 1 0 1.610545 -1.403658 6.453249 26 1 0 -0.210323 1.034311 6.111027 27 1 0 -0.098285 -1.051397 4.046788 28 1 0 1.708947 1.414292 3.869523 29 1 0 2.808958 1.828199 1.846630 30 1 0 3.143997 1.475435 -0.576780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394045 0.000000 3 C 2.440823 1.406117 0.000000 4 C 2.788573 2.409994 1.407732 0.000000 5 C 2.411765 2.780017 2.435457 1.391619 0.000000 6 C 1.395023 2.416252 2.823675 2.421658 1.398291 7 H 2.158393 3.402989 3.910269 3.405882 2.160229 8 H 3.398489 3.866992 3.415454 2.147307 1.087000 9 H 3.874669 3.400561 2.164475 1.086258 2.142851 10 C 3.768963 2.475562 1.470709 2.534829 3.803213 11 C 4.952839 3.748225 2.524088 3.068287 4.455390 12 C 6.258191 4.957366 3.890617 4.550039 5.936367 13 C 7.100362 5.810956 4.803751 5.436602 6.793344 14 C 8.460672 7.132954 6.203476 6.891300 8.254244 15 C 9.157323 7.794224 6.888635 7.618508 9.004586 16 C 10.483769 9.109657 8.252450 9.004888 10.389413 17 C 11.154209 9.796244 8.963462 9.706017 11.071733 18 C 10.606868 9.294790 8.463446 9.161790 10.487212 19 C 9.294158 8.005738 7.135650 7.799065 9.113264 20 H 9.023632 7.806645 6.959607 7.559393 8.807186 21 H 11.303113 10.024837 9.228562 9.905912 11.194616 22 H 12.206481 10.842776 10.034925 10.790349 12.156723 23 H 11.101354 9.721945 8.885823 9.650206 11.035189 24 H 8.788817 7.433692 6.518155 7.239205 8.621204 25 H 6.926370 5.724590 4.727197 5.254119 6.538863 26 H 6.690953 5.369911 4.390131 5.108643 6.478984 27 H 5.169528 4.160108 2.785378 2.795001 4.145194 28 H 4.010061 2.617861 2.166766 3.460534 4.600712 29 H 2.151272 1.087744 2.155051 3.396615 3.867758 30 H 1.086891 2.151288 3.420196 3.875437 3.400305 6 7 8 9 10 6 C 0.000000 7 H 1.086597 0.000000 8 H 2.157723 2.488789 0.000000 9 H 3.399490 4.293770 2.458019 0.000000 10 C 4.293480 5.380015 4.679305 2.773637 0.000000 11 C 5.244235 6.314798 5.126078 2.799443 1.343646 12 C 6.677647 7.756900 6.599500 4.227344 2.493913 13 C 7.530462 8.596205 7.425531 5.083543 3.460413 14 C 8.962900 10.034156 8.888908 6.524308 4.804272 15 C 9.703773 10.788127 9.651172 7.241984 5.433537 16 C 11.070120 12.155069 11.036191 8.623868 6.791437 17 C 11.742696 12.817349 11.708983 9.327440 7.531554 18 C 11.155711 12.207558 11.105666 8.796270 7.104227 19 C 9.797468 10.843549 9.726657 7.442091 5.814934 20 H 9.479133 10.489986 9.392851 7.225090 5.764839 21 H 11.845885 12.876360 11.796750 9.549238 7.922763 22 H 12.817590 13.892832 12.794625 10.408961 8.597479 23 H 11.706547 12.792270 11.684079 9.268454 7.421952 24 H 9.322704 10.404489 9.267397 6.866694 5.075980 25 H 7.284100 8.313904 7.129106 4.908000 3.573997 26 H 7.172417 8.250325 7.158453 4.814316 2.988125 27 H 5.169502 6.185391 4.614306 2.175145 2.108069 28 H 4.827790 5.892817 5.561971 3.834191 1.090475 29 H 3.399656 4.298846 4.954735 4.302476 2.662378 30 H 2.156912 2.490607 4.301604 4.961541 4.626547 11 12 13 14 15 11 C 0.000000 12 C 1.482718 0.000000 13 C 2.493453 1.343668 0.000000 14 C 3.890591 2.524613 1.470695 0.000000 15 C 4.550502 3.068576 2.535015 1.407793 0.000000 16 C 5.936913 4.455955 3.803219 2.435352 1.391584 17 C 6.677787 5.244944 4.293133 2.823358 2.421624 18 C 6.258103 4.953809 3.768676 2.440766 2.788820 19 C 4.956964 3.748999 2.475212 1.406120 2.410232 20 H 4.962668 4.001567 2.661747 2.155006 3.396775 21 H 7.106303 5.882184 4.626321 3.420239 3.875680 22 H 7.757137 6.315576 5.379682 3.909966 3.405795 23 H 6.600480 5.126710 4.679533 3.415461 2.147381 24 H 4.227523 2.798615 2.773568 2.164280 1.086203 25 H 2.688840 2.088024 1.090423 2.166618 3.461199 26 H 2.199067 1.091129 2.108365 2.786773 2.795144 27 H 1.091167 2.198928 2.987048 4.389411 5.112751 28 H 2.088470 2.690343 3.574886 4.728873 5.248453 29 H 4.001017 4.963705 5.758680 6.955222 7.552804 30 H 5.881024 7.106417 7.917048 9.224155 9.900031 16 17 18 19 20 16 C 0.000000 17 C 1.398374 0.000000 18 C 2.411989 1.394971 0.000000 19 C 2.780147 2.416085 1.394033 0.000000 20 H 3.867883 3.399569 2.151342 1.087738 0.000000 21 H 3.400455 2.156823 1.086885 2.151409 2.472089 22 H 2.160192 1.086611 2.158311 3.402841 4.298809 23 H 1.086993 2.157750 3.398615 3.867119 4.954856 24 H 2.143099 3.399652 3.874880 3.400581 4.302328 25 H 4.600882 4.826974 4.008719 2.616300 2.336837 26 H 4.146364 5.171813 5.172583 4.162762 4.648628 27 H 6.482048 7.171506 6.686567 5.364643 5.275956 28 H 6.535379 7.286862 6.934636 5.733222 5.766563 29 H 8.802216 9.476918 9.023310 7.805349 7.660745 30 H 11.189895 11.843091 11.301628 10.022494 9.747451 21 22 23 24 25 21 H 0.000000 22 H 2.490428 0.000000 23 H 4.301599 2.488621 0.000000 24 H 4.961750 4.293950 2.458622 0.000000 25 H 4.670969 5.891983 5.562593 3.835191 0.000000 26 H 6.190193 6.187842 4.614994 2.171838 3.062085 27 H 7.488467 8.249454 7.164134 4.822530 2.972413 28 H 7.761760 8.316934 7.121899 4.893812 3.824417 29 H 9.749051 10.488401 9.386699 7.214451 5.753436 30 H 11.974761 12.874099 11.791247 9.540351 7.749965 26 27 28 29 30 26 H 0.000000 27 H 2.936632 0.000000 28 H 2.975286 3.062211 0.000000 29 H 5.285016 4.645948 2.339538 0.000000 30 H 7.494853 6.186651 4.672549 2.471763 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3420194 0.1444520 0.1443067 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9610869170 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000122 0.000038 -0.000025 Rot= 1.000000 -0.000001 0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101801467 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002088 0.000001687 -0.000000807 2 6 -0.000002852 -0.000000779 0.000002065 3 6 -0.000000096 0.000001637 -0.000000322 4 6 -0.000002324 0.000001871 0.000004251 5 6 0.000002272 0.000006186 -0.000007364 6 6 -0.000001860 0.000001142 0.000000643 7 1 -0.000002621 0.000002661 -0.000000637 8 1 -0.000003473 0.000001343 0.000002560 9 1 -0.000001492 0.000000745 0.000000079 10 6 -0.002307875 0.001737365 -0.000484113 11 6 0.002304626 -0.003498064 0.000857792 12 6 0.002316900 0.003535891 -0.000647823 13 6 -0.002313467 -0.001771886 0.000270162 14 6 0.000002074 -0.000004276 0.000002263 15 6 0.000000143 -0.000001661 -0.000003561 16 6 0.000001053 -0.000001446 0.000001439 17 6 0.000003579 -0.000003985 0.000000903 18 6 0.000001237 -0.000000474 -0.000000190 19 6 0.000000834 -0.000001594 0.000000472 20 1 0.000000975 -0.000000973 -0.000002386 21 1 0.000001056 -0.000003714 -0.000001423 22 1 0.000001769 -0.000002234 -0.000000195 23 1 0.000002105 -0.000001264 0.000000869 24 1 0.000001252 -0.000000133 0.000003076 25 1 -0.000000120 -0.000001602 -0.000001272 26 1 -0.000000360 0.000000035 0.000000757 27 1 -0.000000630 -0.000000318 0.000002303 28 1 0.000000095 0.000000420 0.000000189 29 1 0.000000307 0.000001425 -0.000000707 30 1 -0.000001017 0.000001996 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535891 RMS 0.000772571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045836 RMS 0.000357775 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.77D-08 DEPred=-3.60D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.69D-03 DXMaxT set to 5.91D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00141 0.00158 0.00734 0.01725 0.01819 Eigenvalues --- 0.01964 0.02039 0.02061 0.02078 0.02092 Eigenvalues --- 0.02147 0.02162 0.02170 0.02231 0.02327 Eigenvalues --- 0.02356 0.02464 0.02489 0.02565 0.02602 Eigenvalues --- 0.02641 0.02714 0.02763 0.02823 0.02892 Eigenvalues --- 0.02939 0.11942 0.11972 0.12098 0.12476 Eigenvalues --- 0.13056 0.13167 0.13684 0.14177 0.14807 Eigenvalues --- 0.15119 0.15509 0.15853 0.15977 0.16010 Eigenvalues --- 0.16642 0.17134 0.19464 0.20521 0.20818 Eigenvalues --- 0.21968 0.22241 0.22485 0.22939 0.23268 Eigenvalues --- 0.23723 0.25003 0.33177 0.33642 0.33877 Eigenvalues --- 0.34804 0.34918 0.34990 0.35080 0.35106 Eigenvalues --- 0.35147 0.35184 0.35203 0.35214 0.35229 Eigenvalues --- 0.35326 0.35396 0.35432 0.35874 0.37683 Eigenvalues --- 0.38403 0.41732 0.42170 0.42496 0.42829 Eigenvalues --- 0.44586 0.45603 0.46444 0.47898 0.48837 Eigenvalues --- 0.48980 0.57393 0.588361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.95168407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07918 -0.08032 0.00115 Iteration 1 RMS(Cart)= 0.00021957 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00000 0.00000 0.00000 0.00000 2.63436 R2 2.63621 0.00000 0.00000 0.00000 0.00000 2.63621 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65718 0.00000 0.00000 0.00000 0.00000 2.65717 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66023 0.00000 0.00000 0.00000 0.00000 2.66023 R7 2.77924 0.00000 0.00000 0.00000 0.00000 2.77923 R8 2.62978 0.00000 0.00000 0.00001 0.00001 2.62979 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64239 0.00000 0.00000 0.00000 -0.00001 2.64238 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.53912 0.00000 0.00000 0.00000 0.00000 2.53912 R14 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R15 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R16 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R17 2.53916 0.00000 0.00000 0.00001 0.00000 2.53917 R18 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R19 2.77921 0.00000 0.00000 0.00000 0.00000 2.77921 R20 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R21 2.66034 0.00000 0.00000 0.00000 0.00000 2.66034 R22 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R23 2.62971 0.00000 0.00000 0.00000 0.00000 2.62972 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05262 R25 2.64254 0.00000 0.00000 0.00000 0.00000 2.64255 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63434 0.00000 0.00000 0.00000 0.00000 2.63434 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A2 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08989 A3 2.09768 0.00000 0.00000 0.00001 0.00001 2.09768 A4 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A5 2.08871 0.00000 0.00000 -0.00001 -0.00001 2.08870 A6 2.07727 0.00000 0.00000 0.00001 0.00001 2.07728 A7 2.05681 0.00000 0.00000 0.00000 0.00000 2.05680 A8 2.07227 0.00000 0.00000 0.00000 0.00000 2.07228 A9 2.15410 0.00000 0.00000 0.00000 0.00000 2.15410 A10 2.11042 0.00000 0.00000 0.00000 0.00000 2.11041 A11 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A12 2.08055 0.00000 0.00000 0.00000 0.00000 2.08054 A13 2.10234 0.00000 0.00000 0.00000 0.00001 2.10235 A14 2.08680 0.00000 -0.00001 -0.00002 -0.00003 2.08677 A15 2.09403 0.00000 0.00001 0.00002 0.00002 2.09406 A16 2.08396 0.00000 0.00000 -0.00001 -0.00001 2.08396 A17 2.10052 0.00000 0.00000 0.00001 0.00000 2.10052 A18 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A19 2.22424 0.00000 0.00000 -0.00001 -0.00001 2.22423 A20 2.00273 0.00000 0.00000 0.00000 0.00000 2.00273 A21 2.05618 0.00000 0.00000 0.00001 0.00001 2.05619 A22 2.16048 0.00003 0.00000 0.00002 0.00003 2.16050 A23 2.08724 0.00007 0.00001 -0.00001 0.00000 2.08724 A24 2.03413 -0.00003 -0.00002 -0.00002 -0.00003 2.03410 A25 2.15976 0.00002 0.00000 0.00000 0.00000 2.15976 A26 2.03439 -0.00002 -0.00001 0.00001 0.00000 2.03439 A27 2.08775 0.00007 0.00001 -0.00001 0.00000 2.08774 A28 2.22507 0.00000 0.00000 -0.00001 -0.00001 2.22506 A29 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A30 2.00258 0.00000 0.00000 0.00001 0.00001 2.00260 A31 2.15432 0.00000 0.00000 -0.00001 -0.00001 2.15431 A32 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 A33 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 A34 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A35 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A36 2.08107 0.00000 0.00000 -0.00001 -0.00001 2.08107 A37 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A38 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A39 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A40 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A41 2.09849 0.00000 0.00000 0.00000 -0.00001 2.09848 A42 2.10044 0.00000 0.00000 0.00001 0.00001 2.10045 A43 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A44 2.09761 0.00000 0.00000 0.00000 0.00000 2.09762 A45 2.09012 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11713 0.00000 0.00000 0.00000 0.00000 2.11712 A47 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07719 A48 2.08886 0.00000 0.00000 0.00001 0.00001 2.08887 D1 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D2 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D3 -3.13952 0.00000 0.00000 0.00001 0.00001 -3.13951 D4 -0.00227 0.00000 0.00000 0.00000 0.00001 -0.00227 D5 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D6 3.13939 0.00000 -0.00001 0.00000 -0.00001 3.13939 D7 -3.13808 0.00000 -0.00001 0.00000 -0.00001 -3.13809 D8 -0.00088 0.00000 -0.00001 -0.00001 -0.00002 -0.00090 D9 -0.00848 0.00000 0.00001 0.00000 0.00001 -0.00847 D10 3.13315 0.00000 0.00000 -0.00002 -0.00001 3.13314 D11 3.13743 0.00000 0.00001 0.00000 0.00001 3.13744 D12 -0.00413 0.00000 0.00000 -0.00001 -0.00001 -0.00414 D13 0.00821 0.00000 -0.00001 0.00000 -0.00001 0.00820 D14 -3.12316 0.00000 -0.00002 0.00000 -0.00002 -3.12318 D15 -3.13342 0.00000 -0.00001 0.00001 0.00001 -3.13341 D16 0.01840 0.00000 -0.00002 0.00001 0.00000 0.01839 D17 -3.01116 0.00000 -0.00009 0.00013 0.00004 -3.01113 D18 0.12103 0.00000 -0.00009 0.00010 0.00001 0.12105 D19 0.13046 0.00000 -0.00009 0.00011 0.00002 0.13048 D20 -3.02052 0.00000 -0.00009 0.00008 -0.00001 -3.02053 D21 -0.00289 0.00000 0.00000 0.00001 0.00001 -0.00288 D22 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D23 3.12855 0.00000 0.00001 0.00001 0.00002 3.12857 D24 -0.00819 0.00000 0.00001 -0.00001 0.00000 -0.00818 D25 -0.00244 0.00000 0.00000 -0.00001 0.00000 -0.00244 D26 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D27 3.13427 0.00000 0.00001 0.00001 0.00001 3.13429 D28 -0.00292 0.00000 0.00001 0.00001 0.00002 -0.00291 D29 3.11843 0.00077 0.00001 -0.00009 -0.00008 3.11835 D30 0.03438 -0.00077 0.00000 0.00000 0.00000 0.03437 D31 -0.01351 0.00077 0.00000 -0.00006 -0.00005 -0.01357 D32 -3.09757 -0.00077 -0.00001 0.00003 0.00002 -3.09755 D33 -1.82212 -0.00305 0.00000 0.00000 0.00000 -1.82212 D34 1.26449 -0.00154 0.00003 -0.00004 0.00000 1.26448 D35 1.26354 -0.00155 0.00001 -0.00009 -0.00007 1.26347 D36 -1.93304 -0.00004 0.00004 -0.00012 -0.00008 -1.93311 D37 3.11824 0.00077 0.00003 -0.00004 -0.00001 3.11823 D38 -0.01491 0.00077 0.00004 -0.00001 0.00003 -0.01488 D39 0.03322 -0.00077 0.00000 0.00000 -0.00001 0.03321 D40 -3.09993 -0.00077 0.00000 0.00003 0.00003 -3.09990 D41 0.11233 0.00000 0.00002 0.00033 0.00035 0.11268 D42 -3.02841 0.00000 0.00003 0.00034 0.00037 -3.02803 D43 -3.03749 0.00000 0.00002 0.00030 0.00032 -3.03717 D44 0.10496 0.00000 0.00003 0.00031 0.00034 0.10529 D45 -3.13341 0.00000 0.00001 0.00003 0.00004 -3.13337 D46 0.01711 0.00000 0.00001 0.00004 0.00005 0.01716 D47 0.00733 0.00000 0.00000 0.00002 0.00002 0.00736 D48 -3.12534 0.00000 0.00000 0.00003 0.00003 -3.12530 D49 3.13337 0.00000 -0.00001 -0.00002 -0.00004 3.13334 D50 -0.00405 0.00000 0.00000 -0.00001 -0.00001 -0.00406 D51 -0.00741 0.00000 0.00000 -0.00001 -0.00002 -0.00743 D52 3.13835 0.00000 0.00000 0.00000 0.00001 3.13836 D53 -0.00267 0.00000 0.00000 -0.00001 -0.00001 -0.00268 D54 -3.13992 0.00000 0.00000 -0.00001 -0.00001 -3.13994 D55 3.13005 0.00000 0.00000 -0.00002 -0.00002 3.13003 D56 -0.00720 0.00000 0.00000 -0.00002 -0.00002 -0.00722 D57 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00217 D58 -3.13975 0.00000 0.00000 0.00001 0.00000 -3.13975 D59 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D60 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D61 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D62 -3.13852 0.00000 0.00001 0.00002 0.00002 -3.13849 D63 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D64 -0.00093 0.00000 0.00001 0.00001 0.00002 -0.00091 D65 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D66 3.14018 0.00000 -0.00001 -0.00002 -0.00002 3.14015 D67 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 D68 -0.00238 0.00000 -0.00001 -0.00003 -0.00004 -0.00242 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-6.827734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4707 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3436 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4827 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0912 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3437 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0911 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4707 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0904 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4078 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4061 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0697 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7422 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1881 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3065 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6745 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0185 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8463 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7326 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4211 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.918 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.873 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2065 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4552 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5651 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9791 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4024 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3509 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2463 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4396 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7478 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8106 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.7863 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.5898 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 116.5472 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.7449 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.5619 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.619 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.4873 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7715 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7396 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4333 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7059 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8608 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9074 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8539 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2367 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.449 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5754 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9751 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4184 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2347 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3464 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0606 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1845 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.755 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3024 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0145 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6827 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.194 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.945 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.8812 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.1302 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1259 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8739 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7986 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0506 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4857 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5161 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.7617 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.2365 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4702 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.944 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5317 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 1.0541 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -172.5269 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 6.9347 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 7.475 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -173.0633 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1654 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8871 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.2526 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.4691 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1398 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8881 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5807 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1676 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.6729 -DE/DX = 0.0008 ! ! D30 D(3,10,11,27) 1.9696 -DE/DX = -0.0008 ! ! D31 D(28,10,11,12) -0.7743 -DE/DX = 0.0008 ! ! D32 D(28,10,11,27) -177.4777 -DE/DX = -0.0008 ! ! D33 D(10,11,12,13) -104.4 -DE/DX = -0.003 ! ! D34 D(10,11,12,26) 72.4497 -DE/DX = -0.0015 ! ! D35 D(27,11,12,13) 72.3955 -DE/DX = -0.0015 ! ! D36 D(27,11,12,26) -110.7548 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.6617 -DE/DX = 0.0008 ! ! D38 D(11,12,13,25) -0.8544 -DE/DX = 0.0008 ! ! D39 D(26,12,13,14) 1.9032 -DE/DX = -0.0008 ! ! D40 D(26,12,13,25) -177.6129 -DE/DX = -0.0008 ! ! D41 D(12,13,14,15) 6.436 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -173.5149 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -174.0354 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 6.0137 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.5311 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.9802 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.4201 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.0686 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.5291 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.232 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.4245 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8144 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1529 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9044 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.3389 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.4126 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.124 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.8947 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.6265 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1441 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1209 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8237 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.8913 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0533 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1594 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.919 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.8957 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.1362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01787439 RMS(Int)= 0.00368992 Iteration 2 RMS(Cart)= 0.00013572 RMS(Int)= 0.00368942 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00368942 Iteration 1 RMS(Cart)= 0.00905793 RMS(Int)= 0.00186946 Iteration 2 RMS(Cart)= 0.00459126 RMS(Int)= 0.00208976 Iteration 3 RMS(Cart)= 0.00232623 RMS(Int)= 0.00234015 Iteration 4 RMS(Cart)= 0.00117834 RMS(Int)= 0.00249189 Iteration 5 RMS(Cart)= 0.00059681 RMS(Int)= 0.00257387 Iteration 6 RMS(Cart)= 0.00030225 RMS(Int)= 0.00261656 Iteration 7 RMS(Cart)= 0.00015307 RMS(Int)= 0.00263847 Iteration 8 RMS(Cart)= 0.00007752 RMS(Int)= 0.00264964 Iteration 9 RMS(Cart)= 0.00003926 RMS(Int)= 0.00265531 Iteration 10 RMS(Cart)= 0.00001988 RMS(Int)= 0.00265819 Iteration 11 RMS(Cart)= 0.00001007 RMS(Int)= 0.00265964 Iteration 12 RMS(Cart)= 0.00000510 RMS(Int)= 0.00266038 Iteration 13 RMS(Cart)= 0.00000258 RMS(Int)= 0.00266076 Iteration 14 RMS(Cart)= 0.00000131 RMS(Int)= 0.00266095 Iteration 15 RMS(Cart)= 0.00000066 RMS(Int)= 0.00266104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454334 0.848225 -0.009736 2 6 0 2.247356 1.047536 1.354383 3 6 0 1.294437 0.297423 2.066096 4 6 0 0.544777 -0.658201 1.354376 5 6 0 0.749954 -0.858212 -0.007438 6 6 0 1.706696 -0.107659 -0.697819 7 1 0 1.862827 -0.265364 -1.761520 8 1 0 0.157364 -1.600757 -0.535702 9 1 0 -0.212252 -1.243947 1.868018 10 6 0 1.130293 0.546934 3.506167 11 6 0 0.382601 -0.152496 4.376354 12 6 0 0.313462 0.144114 5.827461 13 6 0 0.988853 -0.545105 6.762533 14 6 0 1.017596 -0.295830 8.211674 15 6 0 0.206974 0.661839 8.850179 16 6 0 0.284211 0.861146 10.225260 17 6 0 1.170336 0.107983 11.001844 18 6 0 1.977060 -0.849464 10.386635 19 6 0 1.898426 -1.047914 9.009034 20 1 0 2.531292 -1.795203 8.535492 21 1 0 2.668123 -1.443852 10.978677 22 1 0 1.226558 0.265302 12.075541 23 1 0 -0.352974 1.605375 10.696113 24 1 0 -0.495993 1.250220 8.267478 25 1 0 1.598834 -1.386378 6.432020 26 1 0 -0.262335 1.023772 6.119411 27 1 0 -0.149796 -1.041211 4.033724 28 1 0 1.696025 1.396685 3.889624 29 1 0 2.834553 1.793965 1.884723 30 1 0 3.199084 1.441071 -0.534401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394054 0.000000 3 C 2.440865 1.406151 0.000000 4 C 2.788643 2.410045 1.407747 0.000000 5 C 2.411813 2.780044 2.435466 1.391632 0.000000 6 C 1.395040 2.416262 2.823699 2.421705 1.398324 7 H 2.158405 3.403002 3.910299 3.405934 2.160268 8 H 3.398562 3.867033 3.415460 2.147299 1.087014 9 H 3.874768 3.400645 2.164525 1.086287 2.142888 10 C 3.769010 2.475602 1.470716 2.534835 3.803224 11 C 4.952909 3.748292 2.524117 3.068288 4.455403 12 C 6.257154 4.956263 3.890204 4.550353 5.936432 13 C 7.067718 5.776541 4.781188 5.427537 6.781417 14 C 8.424053 7.095025 6.180350 6.883125 8.242676 15 C 9.142400 7.778103 6.880346 7.618641 9.003487 16 C 10.462540 9.087416 8.240770 9.003827 10.386588 17 C 11.110873 9.752755 8.938617 9.698041 11.059590 18 C 10.544879 9.233268 8.426903 9.147116 10.466261 19 C 9.232692 7.943950 7.097826 7.783189 9.091300 20 H 8.945086 7.728526 6.911005 7.537072 8.776832 21 H 11.226957 9.950432 9.184398 9.887013 11.167680 22 H 12.161462 10.798016 10.009727 10.782443 12.144456 23 H 11.093667 9.712920 8.882674 9.653900 11.038646 24 H 8.796494 7.440290 6.524615 7.246810 8.629722 25 H 6.871794 5.668061 4.689258 5.236769 6.516608 26 H 6.706531 5.385592 4.402328 5.117228 6.488827 27 H 5.167304 4.157892 2.783758 2.794286 4.144156 28 H 4.010093 2.617884 2.166773 3.460551 4.600728 29 H 2.151271 1.087758 2.155108 3.396684 3.867799 30 H 1.086919 2.151317 3.420263 3.875535 3.400387 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157789 2.488877 0.000000 9 H 3.399564 4.293848 2.458007 0.000000 10 C 4.293511 5.380053 4.679302 2.773664 0.000000 11 C 5.244280 6.314848 5.126059 2.799440 1.343678 12 C 6.677108 7.756342 6.599908 4.228508 2.493568 13 C 7.507564 8.573306 7.420917 5.087957 3.437510 14 C 8.938083 10.008993 8.885911 6.530959 4.781710 15 C 9.695647 10.780062 9.654873 7.249714 5.424407 16 C 11.057834 12.142650 11.039717 8.632577 6.779439 17 C 11.713936 12.787587 11.707299 9.336275 7.508625 18 C 11.112538 12.162726 11.098341 8.804291 7.071618 19 C 9.754170 10.799004 9.717968 7.448993 5.780581 20 H 9.422410 10.431477 9.378694 7.230915 5.722108 21 H 11.791960 12.819905 11.785985 9.557230 7.884578 22 H 12.787821 13.861844 12.793311 10.418327 8.574541 23 H 11.704632 12.790702 11.691594 9.277591 7.417256 24 H 9.331250 10.413541 9.276363 6.874188 5.080305 25 H 7.244402 8.274084 7.118493 4.912274 3.538056 26 H 7.185531 8.263611 7.166228 4.818651 2.999305 27 H 5.167744 6.183643 4.613793 2.176071 2.106928 28 H 4.827815 5.892848 5.561982 3.834234 1.090490 29 H 3.399671 4.298858 4.954789 4.302582 2.662455 30 H 2.156964 2.490648 4.301718 4.961669 4.626616 11 12 13 14 15 11 C 0.000000 12 C 1.482724 0.000000 13 C 2.493097 1.343702 0.000000 14 C 3.890173 2.524644 1.470705 0.000000 15 C 4.550725 3.068584 2.535018 1.407810 0.000000 16 C 5.936906 4.455965 3.803227 2.435359 1.391594 17 C 6.677237 5.244976 4.293159 2.823374 2.421669 18 C 6.257119 4.953869 3.768727 2.440806 2.788895 19 C 4.955928 3.749060 2.475259 1.406156 2.410291 20 H 4.961229 4.001644 2.661813 2.155053 3.396843 21 H 7.105061 5.882270 4.626399 3.420307 3.875783 22 H 7.756565 6.315611 5.379714 3.909988 3.405841 23 H 6.600797 5.126713 4.679541 3.415476 2.147387 24 H 4.228520 2.798637 2.773592 2.164333 1.086230 25 H 2.688392 2.088081 1.090439 2.166634 3.461209 26 H 2.199499 1.091134 2.107237 2.785163 2.794341 27 H 1.091172 2.199340 2.998173 4.401552 5.121124 28 H 2.088528 2.689912 3.538961 4.690948 5.231098 29 H 4.001125 4.962166 5.715845 6.906437 7.530170 30 H 5.881118 7.105083 7.878786 9.179845 9.880804 16 17 18 19 20 16 C 0.000000 17 C 1.398412 0.000000 18 C 2.412046 1.394987 0.000000 19 C 2.780181 2.416092 1.394041 0.000000 20 H 3.867929 3.399589 2.151354 1.087751 0.000000 21 H 3.400543 2.156872 1.086914 2.151440 2.472109 22 H 2.160229 1.086617 2.158323 3.402853 4.298832 23 H 1.087007 2.157806 3.398686 3.867167 4.954917 24 H 2.143130 3.399723 3.874982 3.400672 4.302428 25 H 4.600899 4.827009 4.008779 2.616355 2.336923 26 H 4.145256 5.170045 5.170406 4.160611 4.646334 27 H 6.491721 7.184573 6.702221 5.380425 5.293643 28 H 6.513087 7.247122 6.880067 5.676741 5.698238 29 H 8.771484 9.419874 8.944580 7.727122 7.563519 30 H 11.162576 11.788889 11.225370 9.948061 9.653103 21 22 23 24 25 21 H 0.000000 22 H 2.490468 0.000000 23 H 4.301704 2.488683 0.000000 24 H 4.961881 4.294019 2.458629 0.000000 25 H 4.671057 5.892026 5.562610 3.835213 0.000000 26 H 6.187828 6.186078 4.614398 2.172571 3.061127 27 H 7.505676 8.262697 7.171689 4.826508 2.988088 28 H 7.698591 8.277057 7.111276 4.898163 3.770764 29 H 9.654593 10.429536 9.372112 7.219955 5.685023 30 H 11.880896 12.817330 11.780007 9.547937 7.686761 26 27 28 29 30 26 H 0.000000 27 H 2.937160 0.000000 28 H 2.991018 3.061234 0.000000 29 H 5.302499 4.643572 2.339595 0.000000 30 H 7.511909 6.184213 4.672596 2.471757 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3095624 0.1452693 0.1449752 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4640476337 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002736 -0.003327 -0.000128 Rot= 1.000000 0.000171 0.000001 0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101380308 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002819 -0.000020183 -0.000011669 2 6 -0.000039258 -0.000004456 0.000045573 3 6 -0.000106253 0.000046365 -0.000127638 4 6 0.000026487 0.000012134 0.000012727 5 6 0.000035815 0.000001017 -0.000014849 6 6 -0.000024427 -0.000011549 0.000013593 7 1 -0.000007416 0.000004897 0.000003588 8 1 0.000004636 0.000009840 0.000002149 9 1 -0.000006090 0.000029799 -0.000010794 10 6 -0.002397547 0.001922433 -0.000312323 11 6 0.003529501 -0.005180123 0.000742889 12 6 0.003522014 0.005222663 -0.000423380 13 6 -0.002402764 -0.001953806 0.000096468 14 6 -0.000127405 -0.000021572 0.000108095 15 6 0.000027656 -0.000026316 -0.000006919 16 6 0.000023856 -0.000010303 0.000019967 17 6 -0.000001860 -0.000013690 -0.000011793 18 6 0.000005890 0.000033206 0.000010289 19 6 -0.000023915 0.000022458 -0.000051341 20 1 -0.000016143 -0.000011497 0.000005681 21 1 -0.000009919 0.000009636 -0.000014639 22 1 -0.000002456 -0.000005486 -0.000004350 23 1 0.000009891 -0.000006752 -0.000001033 24 1 -0.000010143 -0.000030990 0.000018138 25 1 -0.000090628 -0.000051758 0.000012384 26 1 -0.000899807 -0.000524772 0.000081447 27 1 -0.000900062 0.000516474 -0.000165963 28 1 -0.000085937 0.000047036 -0.000021239 29 1 -0.000016521 0.000003757 -0.000005075 30 1 -0.000014379 -0.000008460 0.000010019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005222663 RMS 0.001060082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003567724 RMS 0.000436521 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00158 0.00732 0.01725 0.01819 Eigenvalues --- 0.01964 0.02040 0.02061 0.02078 0.02092 Eigenvalues --- 0.02147 0.02162 0.02170 0.02231 0.02327 Eigenvalues --- 0.02356 0.02464 0.02489 0.02565 0.02602 Eigenvalues --- 0.02640 0.02715 0.02763 0.02823 0.02892 Eigenvalues --- 0.02939 0.11940 0.11964 0.12098 0.12476 Eigenvalues --- 0.13052 0.13166 0.13683 0.14171 0.14806 Eigenvalues --- 0.15119 0.15510 0.15854 0.15978 0.16010 Eigenvalues --- 0.16641 0.17133 0.19464 0.20520 0.20819 Eigenvalues --- 0.21968 0.22241 0.22485 0.22939 0.23269 Eigenvalues --- 0.23723 0.25004 0.33179 0.33643 0.33877 Eigenvalues --- 0.34804 0.34918 0.34990 0.35080 0.35106 Eigenvalues --- 0.35147 0.35184 0.35203 0.35214 0.35229 Eigenvalues --- 0.35326 0.35396 0.35432 0.35873 0.37687 Eigenvalues --- 0.38404 0.41732 0.42170 0.42496 0.42830 Eigenvalues --- 0.44586 0.45603 0.46444 0.47898 0.48837 Eigenvalues --- 0.48980 0.57393 0.588361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.53704936D-04 EMin= 1.40833705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03834962 RMS(Int)= 0.00046190 Iteration 2 RMS(Cart)= 0.00128196 RMS(Int)= 0.00011923 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00011923 Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000494 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000526 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000543 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00001 0.00000 0.00010 0.00010 2.63448 R2 2.63624 -0.00001 0.00000 -0.00016 -0.00016 2.63608 R3 2.05398 -0.00002 0.00000 -0.00006 -0.00006 2.05392 R4 2.65724 -0.00007 0.00000 -0.00037 -0.00037 2.65687 R5 2.05556 -0.00001 0.00000 0.00001 0.00001 2.05557 R6 2.66026 -0.00003 0.00000 -0.00033 -0.00033 2.65993 R7 2.77925 0.00006 0.00000 0.00090 0.00090 2.78015 R8 2.62980 -0.00001 0.00000 0.00017 0.00017 2.62998 R9 2.05279 -0.00002 0.00000 0.00001 0.00001 2.05279 R10 2.64245 -0.00005 0.00000 -0.00018 -0.00018 2.64227 R11 2.05416 -0.00001 0.00000 -0.00001 -0.00001 2.05415 R12 2.05338 0.00000 0.00000 0.00001 0.00001 2.05339 R13 2.53918 -0.00014 0.00000 -0.00131 -0.00131 2.53787 R14 2.06073 -0.00002 0.00000 -0.00019 -0.00019 2.06053 R15 2.80194 0.00037 0.00000 0.00348 0.00348 2.80542 R16 2.06202 0.00007 0.00000 0.00037 0.00037 2.06239 R17 2.53923 -0.00015 0.00000 -0.00130 -0.00130 2.53793 R18 2.06194 0.00007 0.00000 0.00042 0.00042 2.06236 R19 2.77923 0.00006 0.00000 0.00113 0.00113 2.78036 R20 2.06063 -0.00002 0.00000 -0.00014 -0.00014 2.06049 R21 2.66037 -0.00003 0.00000 -0.00020 -0.00020 2.66017 R22 2.65725 -0.00006 0.00000 -0.00040 -0.00040 2.65685 R23 2.62973 0.00001 0.00000 0.00012 0.00012 2.62985 R24 2.05268 -0.00002 0.00000 -0.00009 -0.00009 2.05259 R25 2.64262 -0.00004 0.00000 0.00001 0.00001 2.64262 R26 2.05414 -0.00001 0.00000 0.00001 0.00001 2.05415 R27 2.63614 -0.00004 0.00000 -0.00017 -0.00017 2.63597 R28 2.05341 -0.00001 0.00000 -0.00003 -0.00003 2.05338 R29 2.63436 0.00000 0.00000 0.00011 0.00011 2.63446 R30 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R31 2.05555 -0.00001 0.00000 0.00000 0.00000 2.05555 A1 2.09560 0.00001 0.00000 0.00002 0.00002 2.09562 A2 2.08989 -0.00001 0.00000 -0.00023 -0.00023 2.08966 A3 2.09770 0.00000 0.00000 0.00021 0.00021 2.09791 A4 2.11720 -0.00001 0.00000 0.00024 0.00024 2.11744 A5 2.08868 0.00001 0.00000 -0.00041 -0.00041 2.08828 A6 2.07729 0.00000 0.00000 0.00017 0.00017 2.07746 A7 2.05682 0.00000 0.00000 -0.00020 -0.00020 2.05662 A8 2.07228 0.00000 0.00000 -0.00053 -0.00053 2.07176 A9 2.15408 0.00000 0.00000 0.00073 0.00073 2.15481 A10 2.11040 0.00001 0.00000 0.00006 0.00006 2.11045 A11 2.09220 -0.00001 0.00000 0.00040 0.00040 2.09259 A12 2.08055 0.00000 0.00000 -0.00044 -0.00044 2.08011 A13 2.10235 -0.00001 0.00000 0.00016 0.00016 2.10251 A14 2.08675 0.00001 0.00000 -0.00071 -0.00071 2.08604 A15 2.09407 0.00000 0.00000 0.00055 0.00055 2.09462 A16 2.08397 -0.00001 0.00000 -0.00027 -0.00027 2.08370 A17 2.10050 0.00001 0.00000 0.00025 0.00025 2.10076 A18 2.09870 0.00000 0.00000 0.00002 0.00002 2.09872 A19 2.22423 -0.00008 0.00000 0.00098 0.00098 2.22521 A20 2.00271 0.00004 0.00000 -0.00037 -0.00037 2.00234 A21 2.05621 0.00004 0.00000 -0.00063 -0.00063 2.05558 A22 2.15991 0.00007 0.00000 0.00194 0.00137 2.16127 A23 2.08530 0.00017 0.00000 0.00379 0.00322 2.08852 A24 2.03475 -0.00007 0.00000 -0.00102 -0.00159 2.03315 A25 2.15917 0.00001 0.00000 0.00140 0.00080 2.15997 A26 2.03503 -0.00005 0.00000 -0.00011 -0.00071 2.03432 A27 2.08582 0.00020 0.00000 0.00348 0.00288 2.08870 A28 2.22506 0.00001 0.00000 0.00091 0.00091 2.22597 A29 2.05552 -0.00001 0.00000 -0.00080 -0.00080 2.05472 A30 2.00258 0.00000 0.00000 -0.00013 -0.00013 2.00245 A31 2.15429 0.00008 0.00000 0.00035 0.00035 2.15464 A32 2.07182 -0.00007 0.00000 -0.00042 -0.00042 2.07140 A33 2.05708 -0.00001 0.00000 0.00007 0.00007 2.05714 A34 2.11021 0.00000 0.00000 -0.00005 -0.00005 2.11016 A35 2.09187 0.00000 0.00000 0.00062 0.00062 2.09249 A36 2.08107 -0.00001 0.00000 -0.00056 -0.00056 2.08051 A37 2.10224 0.00000 0.00000 0.00000 0.00000 2.10223 A38 2.08696 0.00000 0.00000 -0.00005 -0.00005 2.08691 A39 2.09398 0.00000 0.00000 0.00006 0.00006 2.09404 A40 2.08426 -0.00001 0.00000 -0.00005 -0.00005 2.08421 A41 2.09849 0.00001 0.00000 -0.00011 -0.00011 2.09838 A42 2.10043 0.00001 0.00000 0.00016 0.00016 2.10059 A43 2.09543 0.00001 0.00000 -0.00004 -0.00004 2.09540 A44 2.09763 0.00000 0.00000 0.00011 0.00011 2.09775 A45 2.09012 -0.00001 0.00000 -0.00008 -0.00008 2.09004 A46 2.11713 0.00001 0.00000 0.00007 0.00007 2.11720 A47 2.07720 0.00000 0.00000 -0.00023 -0.00023 2.07697 A48 2.08885 -0.00001 0.00000 0.00016 0.00016 2.08900 D1 0.00339 0.00000 0.00000 -0.00071 -0.00071 0.00268 D2 3.14063 0.00000 0.00000 -0.00011 -0.00012 3.14052 D3 -3.13951 0.00000 0.00000 -0.00011 -0.00011 -3.13962 D4 -0.00227 0.00000 0.00000 0.00049 0.00049 -0.00178 D5 0.00220 0.00000 0.00000 -0.00019 -0.00019 0.00201 D6 3.13939 0.00000 0.00000 0.00046 0.00046 3.13985 D7 -3.13809 0.00000 0.00000 -0.00079 -0.00079 -3.13888 D8 -0.00090 0.00000 0.00000 -0.00014 -0.00014 -0.00104 D9 -0.00847 -0.00001 0.00000 0.00141 0.00141 -0.00706 D10 3.13314 -0.00002 0.00000 0.00144 0.00144 3.13458 D11 3.13744 -0.00001 0.00000 0.00082 0.00082 3.13827 D12 -0.00414 -0.00001 0.00000 0.00085 0.00085 -0.00328 D13 0.00820 0.00001 0.00000 -0.00126 -0.00126 0.00694 D14 -3.12318 0.00001 0.00000 -0.00335 -0.00335 -3.12653 D15 -3.13341 0.00002 0.00000 -0.00129 -0.00129 -3.13470 D16 0.01839 0.00002 0.00000 -0.00338 -0.00338 0.01502 D17 -3.01113 -0.00005 0.00000 -0.01875 -0.01875 -3.02988 D18 0.12105 0.00005 0.00000 -0.02051 -0.02051 0.10053 D19 0.13048 -0.00006 0.00000 -0.01872 -0.01872 0.11176 D20 -3.02053 0.00005 0.00000 -0.02048 -0.02048 -3.04101 D21 -0.00288 -0.00001 0.00000 0.00040 0.00040 -0.00247 D22 -3.13963 0.00000 0.00000 -0.00072 -0.00072 -3.14035 D23 3.12857 -0.00001 0.00000 0.00248 0.00248 3.13105 D24 -0.00818 0.00000 0.00000 0.00136 0.00136 -0.00682 D25 -0.00244 0.00000 0.00000 0.00034 0.00034 -0.00211 D26 -3.13964 0.00000 0.00000 -0.00031 -0.00031 -3.13995 D27 3.13429 0.00000 0.00000 0.00146 0.00146 3.13575 D28 -0.00291 0.00000 0.00000 0.00081 0.00081 -0.00209 D29 3.10247 0.00122 0.00000 0.03173 0.03179 3.13426 D30 0.05025 -0.00108 0.00000 -0.03312 -0.03318 0.01707 D31 -0.02945 0.00111 0.00000 0.03354 0.03360 0.00415 D32 -3.08167 -0.00119 0.00000 -0.03132 -0.03138 -3.11304 D33 -1.75929 -0.00357 0.00000 0.00000 0.00000 -1.75929 D34 1.29632 -0.00132 0.00000 0.06505 0.06503 1.36135 D35 1.29530 -0.00132 0.00000 0.06335 0.06331 1.35861 D36 -1.93226 0.00093 0.00000 0.12840 0.12833 -1.80393 D37 3.10234 0.00124 0.00000 0.03339 0.03345 3.13579 D38 -0.03077 0.00113 0.00000 0.03571 0.03576 0.00499 D39 0.04909 -0.00106 0.00000 -0.03328 -0.03333 0.01576 D40 -3.08402 -0.00118 0.00000 -0.03096 -0.03102 -3.11503 D41 0.11268 -0.00004 0.00000 -0.00821 -0.00821 0.10447 D42 -3.02803 -0.00004 0.00000 -0.00840 -0.00840 -3.03643 D43 -3.03717 0.00007 0.00000 -0.01047 -0.01047 -3.04764 D44 0.10529 0.00007 0.00000 -0.01065 -0.01065 0.09464 D45 -3.13337 0.00001 0.00000 -0.00046 -0.00046 -3.13383 D46 0.01716 0.00002 0.00000 -0.00196 -0.00196 0.01520 D47 0.00736 0.00001 0.00000 -0.00028 -0.00028 0.00708 D48 -3.12530 0.00002 0.00000 -0.00178 -0.00178 -3.12708 D49 3.13334 -0.00001 0.00000 0.00083 0.00083 3.13417 D50 -0.00406 -0.00001 0.00000 0.00066 0.00066 -0.00340 D51 -0.00743 -0.00001 0.00000 0.00066 0.00066 -0.00677 D52 3.13836 -0.00001 0.00000 0.00049 0.00049 3.13885 D53 -0.00268 0.00000 0.00000 -0.00024 -0.00024 -0.00293 D54 -3.13994 0.00000 0.00000 -0.00096 -0.00096 -3.14089 D55 3.13003 -0.00001 0.00000 0.00126 0.00126 3.13129 D56 -0.00722 -0.00001 0.00000 0.00054 0.00054 -0.00668 D57 -0.00217 0.00000 0.00000 0.00040 0.00040 -0.00177 D58 -3.13975 0.00000 0.00000 -0.00005 -0.00005 -3.13980 D59 3.13507 0.00000 0.00000 0.00111 0.00111 3.13618 D60 -0.00251 0.00000 0.00000 0.00067 0.00067 -0.00185 D61 0.00212 0.00000 0.00000 -0.00002 -0.00002 0.00210 D62 -3.13849 0.00000 0.00000 0.00005 0.00005 -3.13844 D63 3.13970 -0.00001 0.00000 0.00043 0.00043 3.14012 D64 -0.00091 0.00000 0.00000 0.00050 0.00050 -0.00041 D65 0.00278 0.00001 0.00000 -0.00052 -0.00052 0.00227 D66 3.14015 0.00001 0.00000 -0.00034 -0.00034 3.13981 D67 -3.13978 0.00000 0.00000 -0.00059 -0.00059 -3.14038 D68 -0.00242 0.00000 0.00000 -0.00042 -0.00042 -0.00283 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.149532 0.001800 NO RMS Displacement 0.037476 0.001200 NO Predicted change in Energy=-1.314127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436145 0.846245 -0.038290 2 6 0 2.258087 1.036846 1.331200 3 6 0 1.313981 0.288994 2.056520 4 6 0 0.544041 -0.656565 1.353403 5 6 0 0.720384 -0.848084 -0.013754 6 6 0 1.668062 -0.099175 -0.718092 7 1 0 1.801746 -0.250523 -1.785770 8 1 0 0.112548 -1.583676 -0.534359 9 1 0 -0.205023 -1.242783 1.878074 10 6 0 1.180142 0.531041 3.501481 11 6 0 0.430109 -0.154967 4.379234 12 6 0 0.362414 0.156227 5.829239 13 6 0 1.033769 -0.526284 6.771127 14 6 0 1.033372 -0.287222 8.222879 15 6 0 0.201466 0.657123 8.853569 16 6 0 0.251443 0.846397 10.231389 17 6 0 1.130634 0.095920 11.018390 18 6 0 1.958302 -0.848272 10.410766 19 6 0 1.907202 -1.036282 9.030350 20 1 0 2.556482 -1.773019 8.562527 21 1 0 2.644285 -1.440556 11.010726 22 1 0 1.165502 0.245471 12.094086 23 1 0 -0.401235 1.581089 10.695966 24 1 0 -0.495854 1.244202 8.262912 25 1 0 1.666487 -1.352239 6.444991 26 1 0 -0.260572 1.004611 6.117657 27 1 0 -0.156661 -1.009061 4.036726 28 1 0 1.775154 1.361868 3.881785 29 1 0 2.861436 1.775210 1.854663 30 1 0 3.174830 1.437465 -0.573196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394107 0.000000 3 C 2.440904 1.405955 0.000000 4 C 2.788423 2.409582 1.407573 0.000000 5 C 2.411470 2.779639 2.435434 1.391724 0.000000 6 C 1.394955 2.416251 2.823919 2.421817 1.398231 7 H 2.158483 3.403097 3.910523 3.406038 2.160199 8 H 3.398485 3.866624 3.415112 2.146943 1.087009 9 H 3.874565 3.400395 2.164614 1.086291 2.142704 10 C 3.769201 2.475465 1.471194 2.535601 3.803977 11 C 4.953900 3.748658 2.524545 3.069240 4.456794 12 C 6.261340 4.959982 3.893136 4.552661 5.939474 13 C 7.086512 5.790953 4.792777 5.441373 6.799734 14 C 8.455734 7.123786 6.199577 6.896780 8.261638 15 C 9.170317 7.807683 6.897324 7.622049 9.009125 16 C 10.499487 9.125582 8.262455 9.009059 10.394909 17 C 11.158741 9.797864 8.965824 9.711967 11.080056 18 C 10.596344 9.278042 8.455882 9.169118 10.497765 19 C 9.277064 7.981096 7.123381 7.806274 9.123583 20 H 8.991612 7.763793 6.937134 7.567554 8.819261 21 H 11.285102 9.998995 9.216227 9.914109 11.206765 22 H 12.213518 10.847107 10.038758 10.796396 12.165270 23 H 11.127217 9.750233 8.902331 9.653193 11.038886 24 H 8.812772 7.461623 6.535077 7.241244 8.623230 25 H 6.889023 5.675260 4.698572 5.260049 6.547112 26 H 6.722578 5.408776 4.414087 5.109308 6.479889 27 H 5.174027 4.163726 2.787283 2.795615 4.147471 28 H 4.008710 2.616170 2.166871 3.461564 4.601266 29 H 2.151074 1.087762 2.155041 3.396338 3.867397 30 H 1.086886 2.151195 3.420111 3.875280 3.400149 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.158037 2.489320 0.000000 9 H 3.399465 4.293653 2.457009 0.000000 10 C 4.294186 5.380730 4.679721 2.774992 0.000000 11 C 5.245796 6.316470 5.126934 2.800453 1.342984 12 C 6.681129 7.760508 6.601899 4.229765 2.495519 13 C 7.528157 8.595715 7.438874 5.098033 3.439468 14 C 8.965442 10.038168 8.900446 6.534774 4.794027 15 C 9.712856 10.797233 9.652060 7.241022 5.442292 16 C 11.081157 12.166297 11.037476 8.622697 6.800999 17 C 11.750399 12.826415 11.718513 9.333888 7.529654 18 C 11.157816 12.212179 11.124001 8.811495 7.088459 19 C 9.796299 10.845136 9.747003 7.460508 5.792538 20 H 9.472114 10.486891 9.421359 7.251826 5.728629 21 H 11.845568 12.879300 11.820286 9.568855 7.900612 22 H 12.826662 13.903281 12.803598 10.414420 8.597361 23 H 11.721177 12.806313 11.679037 9.261100 7.440696 24 H 9.335182 10.415814 9.260617 6.858268 5.097920 25 H 7.271858 8.305269 7.153993 4.936725 3.528104 26 H 7.187868 8.263939 7.147571 4.798743 3.023955 27 H 5.173568 6.189685 4.614919 2.171807 2.108421 28 H 4.827523 5.892511 5.562626 3.836686 1.090387 29 H 3.399489 4.298755 4.954385 4.302557 2.662089 30 H 2.156991 2.490984 4.301903 4.961438 4.626379 11 12 13 14 15 11 C 0.000000 12 C 1.484566 0.000000 13 C 2.494681 1.343016 0.000000 14 C 3.892946 2.525143 1.471304 0.000000 15 C 4.553179 3.069751 2.535694 1.407702 0.000000 16 C 5.939896 4.457306 3.803905 2.435285 1.391657 17 C 6.680724 5.246055 4.293688 2.823320 2.421726 18 C 6.260625 4.954419 3.769007 2.440722 2.788827 19 C 4.958971 3.749074 2.475292 1.405944 2.410064 20 H 4.963819 4.000849 2.661226 2.154721 3.396528 21 H 7.108586 5.882556 4.626430 3.420133 3.875687 22 H 7.760161 6.316742 5.380228 3.909918 3.405845 23 H 6.603493 5.128199 4.680236 3.415382 2.147414 24 H 4.230607 2.800550 2.774849 2.164576 1.086181 25 H 2.688762 2.086917 1.090366 2.167022 3.461946 26 H 2.200859 1.091354 2.108549 2.788384 2.796326 27 H 1.091369 2.200099 3.021116 4.411475 5.109442 28 H 2.087436 2.691093 3.530307 4.702642 5.262299 29 H 4.001299 4.966233 5.727902 6.938993 7.570353 30 H 5.881828 7.109320 7.898072 9.215820 9.915328 16 17 18 19 20 16 C 0.000000 17 C 1.398415 0.000000 18 C 2.411938 1.394897 0.000000 19 C 2.780020 2.416038 1.394098 0.000000 20 H 3.867770 3.399593 2.151503 1.087752 0.000000 21 H 3.400472 2.156839 1.086887 2.151423 2.472229 22 H 2.160152 1.086602 2.158326 3.402865 4.298957 23 H 1.087011 2.157848 3.398610 3.867013 4.954764 24 H 2.142802 3.399510 3.874868 3.400624 4.302342 25 H 4.601430 4.827036 4.008305 2.615693 2.335189 26 H 4.148491 5.174780 5.175651 4.165125 4.650636 27 H 6.479438 7.184827 6.717686 5.403383 5.331759 28 H 6.550182 7.276617 6.895351 5.681222 5.687472 29 H 8.822941 9.475736 8.994732 7.765663 7.594628 30 H 11.208685 11.846660 11.285033 9.997720 9.703145 21 22 23 24 25 21 H 0.000000 22 H 2.490613 0.000000 23 H 4.301698 2.488630 0.000000 24 H 4.961741 4.293653 2.458088 0.000000 25 H 4.670099 5.892023 5.563333 3.836933 0.000000 26 H 6.193477 6.190935 4.616603 2.171377 3.061935 27 H 7.527826 8.260933 7.149417 4.801343 3.039963 28 H 7.709135 8.310230 7.156661 4.936152 3.734730 29 H 9.706791 10.491048 9.426099 7.253897 5.681545 30 H 11.947876 12.880928 11.823827 9.570166 7.701461 26 27 28 29 30 26 H 0.000000 27 H 2.897576 0.000000 28 H 3.044822 3.062224 0.000000 29 H 5.339839 4.649997 2.336682 0.000000 30 H 7.533716 6.191584 4.670296 2.471192 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3536379 0.1444714 0.1441429 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9386119776 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005921 -0.000874 0.000077 Rot= 1.000000 0.000050 0.000030 -0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101513410 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017688 0.000014814 0.000014931 2 6 0.000036692 0.000062116 -0.000043276 3 6 0.000026421 -0.000014442 0.000039822 4 6 0.000006786 -0.000022865 -0.000060214 5 6 -0.000079694 -0.000082657 0.000124087 6 6 -0.000016950 0.000013258 -0.000004667 7 1 0.000006922 0.000008200 0.000007283 8 1 0.000027120 0.000028581 -0.000061462 9 1 0.000008046 0.000022072 -0.000006551 10 6 -0.001064296 0.001016554 -0.000369012 11 6 0.001131801 -0.001821702 0.000854604 12 6 0.001168026 0.001778789 -0.000676591 13 6 -0.001082619 -0.001036346 0.000313701 14 6 -0.000013633 0.000098433 -0.000121331 15 6 0.000028220 0.000009917 0.000085039 16 6 0.000020706 -0.000017698 -0.000009927 17 6 -0.000044018 0.000026691 -0.000027115 18 6 0.000011064 -0.000044107 -0.000015626 19 6 0.000017318 -0.000016422 0.000000827 20 1 -0.000009725 -0.000020186 0.000030371 21 1 0.000013392 0.000019334 0.000004208 22 1 0.000010175 -0.000011610 0.000009235 23 1 0.000002184 -0.000023086 0.000007215 24 1 -0.000000256 -0.000021266 -0.000055073 25 1 -0.000003754 0.000010674 0.000019817 26 1 -0.000069143 -0.000016414 -0.000131226 27 1 -0.000095487 0.000043745 0.000062482 28 1 -0.000021202 0.000002491 0.000011724 29 1 -0.000021489 -0.000006411 0.000018619 30 1 -0.000010292 -0.000000457 -0.000021894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821702 RMS 0.000409586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572857 RMS 0.000191023 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-04 DEPred=-1.31D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 9.9379D-01 5.6454D-01 Trust test= 1.01D+00 RLast= 1.88D-01 DXMaxT set to 5.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00157 0.00727 0.01726 0.01819 Eigenvalues --- 0.01964 0.02040 0.02061 0.02078 0.02092 Eigenvalues --- 0.02147 0.02161 0.02170 0.02231 0.02327 Eigenvalues --- 0.02358 0.02462 0.02490 0.02566 0.02602 Eigenvalues --- 0.02640 0.02714 0.02764 0.02824 0.02893 Eigenvalues --- 0.02937 0.11942 0.11974 0.12097 0.12473 Eigenvalues --- 0.13060 0.13174 0.13693 0.14179 0.14806 Eigenvalues --- 0.15119 0.15509 0.15853 0.15978 0.16010 Eigenvalues --- 0.16642 0.17159 0.19470 0.20522 0.20820 Eigenvalues --- 0.21968 0.22242 0.22485 0.22941 0.23267 Eigenvalues --- 0.23722 0.25000 0.33221 0.33698 0.33879 Eigenvalues --- 0.34804 0.34918 0.34991 0.35080 0.35106 Eigenvalues --- 0.35147 0.35184 0.35203 0.35213 0.35230 Eigenvalues --- 0.35326 0.35404 0.35446 0.35884 0.37733 Eigenvalues --- 0.38415 0.41731 0.42169 0.42496 0.42833 Eigenvalues --- 0.44590 0.45605 0.46444 0.47898 0.48837 Eigenvalues --- 0.48981 0.57393 0.588591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.21587194D-06 EMin= 1.39721382D-03 Quartic linear search produced a step of 0.05346. Iteration 1 RMS(Cart)= 0.01248405 RMS(Int)= 0.00004273 Iteration 2 RMS(Cart)= 0.00007000 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00001 0.00001 -0.00001 0.00000 2.63448 R2 2.63608 0.00001 -0.00001 0.00000 -0.00001 2.63607 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65687 0.00004 -0.00002 0.00013 0.00011 2.65698 R5 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05555 R6 2.65993 0.00004 -0.00002 0.00015 0.00013 2.66006 R7 2.78015 -0.00001 0.00005 -0.00016 -0.00011 2.78004 R8 2.62998 -0.00005 0.00001 -0.00015 -0.00014 2.62984 R9 2.05279 -0.00002 0.00000 -0.00008 -0.00008 2.05271 R10 2.64227 0.00003 -0.00001 0.00009 0.00008 2.64236 R11 2.05415 0.00000 0.00000 -0.00002 -0.00002 2.05413 R12 2.05339 -0.00001 0.00000 -0.00001 -0.00001 2.05338 R13 2.53787 0.00015 -0.00007 0.00030 0.00023 2.53810 R14 2.06053 -0.00001 -0.00001 0.00000 -0.00001 2.06052 R15 2.80542 -0.00040 0.00019 -0.00122 -0.00104 2.80439 R16 2.06239 0.00000 0.00002 0.00002 0.00004 2.06243 R17 2.53793 0.00015 -0.00007 0.00026 0.00019 2.53813 R18 2.06236 -0.00001 0.00002 0.00002 0.00004 2.06240 R19 2.78036 -0.00009 0.00006 -0.00030 -0.00024 2.78012 R20 2.06049 -0.00002 -0.00001 -0.00005 -0.00005 2.06044 R21 2.66017 -0.00003 -0.00001 0.00000 -0.00001 2.66016 R22 2.65685 0.00004 -0.00002 0.00011 0.00009 2.65694 R23 2.62985 -0.00002 0.00001 -0.00009 -0.00009 2.62977 R24 2.05259 0.00002 0.00000 0.00004 0.00003 2.05262 R25 2.64262 -0.00003 0.00000 -0.00008 -0.00008 2.64254 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R27 2.63597 0.00001 -0.00001 0.00000 0.00000 2.63597 R28 2.05338 0.00001 0.00000 0.00003 0.00003 2.05341 R29 2.63446 -0.00002 0.00001 0.00000 0.00000 2.63447 R30 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05555 -0.00001 0.00000 -0.00001 -0.00001 2.05554 A1 2.09562 -0.00001 0.00000 -0.00008 -0.00008 2.09554 A2 2.08966 0.00003 -0.00001 0.00022 0.00021 2.08986 A3 2.09791 -0.00002 0.00001 -0.00014 -0.00013 2.09778 A4 2.11744 -0.00003 0.00001 -0.00005 -0.00004 2.11740 A5 2.08828 0.00004 -0.00002 0.00030 0.00028 2.08856 A6 2.07746 -0.00001 0.00001 -0.00025 -0.00024 2.07722 A7 2.05662 0.00002 -0.00001 0.00003 0.00002 2.05664 A8 2.07176 0.00001 -0.00003 -0.00010 -0.00013 2.07163 A9 2.15481 -0.00002 0.00004 0.00007 0.00010 2.15491 A10 2.11045 0.00001 0.00000 0.00004 0.00004 2.11050 A11 2.09259 -0.00001 0.00002 0.00003 0.00005 2.09264 A12 2.08011 0.00000 -0.00002 -0.00007 -0.00009 2.08002 A13 2.10251 -0.00003 0.00001 -0.00014 -0.00013 2.10239 A14 2.08604 0.00009 -0.00004 0.00062 0.00058 2.08662 A15 2.09462 -0.00006 0.00003 -0.00048 -0.00045 2.09417 A16 2.08370 0.00004 -0.00001 0.00020 0.00018 2.08388 A17 2.10076 -0.00003 0.00001 -0.00015 -0.00013 2.10062 A18 2.09872 -0.00001 0.00000 -0.00005 -0.00005 2.09867 A19 2.22521 0.00001 0.00005 0.00056 0.00061 2.22583 A20 2.00234 0.00001 -0.00002 0.00000 -0.00002 2.00232 A21 2.05558 -0.00002 -0.00003 -0.00055 -0.00058 2.05500 A22 2.16127 0.00003 0.00007 0.00004 0.00008 2.16135 A23 2.08852 0.00009 0.00017 0.00060 0.00074 2.08926 A24 2.03315 -0.00010 -0.00009 -0.00060 -0.00072 2.03243 A25 2.15997 0.00011 0.00004 0.00098 0.00099 2.16096 A26 2.03432 -0.00020 -0.00004 -0.00166 -0.00173 2.03259 A27 2.08870 0.00011 0.00015 0.00068 0.00080 2.08950 A28 2.22597 -0.00002 0.00005 0.00038 0.00043 2.22640 A29 2.05472 0.00003 -0.00004 -0.00007 -0.00011 2.05461 A30 2.00245 -0.00001 -0.00001 -0.00030 -0.00031 2.00214 A31 2.15464 0.00001 0.00002 0.00032 0.00034 2.15498 A32 2.07140 -0.00001 -0.00002 -0.00014 -0.00017 2.07124 A33 2.05714 0.00000 0.00000 -0.00018 -0.00017 2.05697 A34 2.11016 0.00001 0.00000 0.00011 0.00011 2.11027 A35 2.09249 -0.00006 0.00003 -0.00025 -0.00022 2.09227 A36 2.08051 0.00005 -0.00003 0.00014 0.00011 2.08062 A37 2.10223 0.00000 0.00000 0.00003 0.00003 2.10227 A38 2.08691 0.00001 0.00000 0.00006 0.00005 2.08696 A39 2.09404 -0.00001 0.00000 -0.00009 -0.00008 2.09395 A40 2.08421 0.00001 0.00000 -0.00002 -0.00003 2.08419 A41 2.09838 0.00001 -0.00001 0.00014 0.00014 2.09852 A42 2.10059 -0.00002 0.00001 -0.00012 -0.00011 2.10048 A43 2.09540 -0.00001 0.00000 -0.00002 -0.00003 2.09537 A44 2.09775 -0.00001 0.00001 -0.00003 -0.00002 2.09772 A45 2.09004 0.00001 0.00000 0.00005 0.00005 2.09009 A46 2.11720 -0.00001 0.00000 0.00009 0.00009 2.11729 A47 2.07697 0.00003 -0.00001 0.00019 0.00018 2.07715 A48 2.08900 -0.00002 0.00001 -0.00027 -0.00027 2.08874 D1 0.00268 0.00000 -0.00004 -0.00017 -0.00021 0.00247 D2 3.14052 0.00001 -0.00001 0.00019 0.00018 3.14070 D3 -3.13962 0.00000 -0.00001 -0.00035 -0.00036 -3.13998 D4 -0.00178 0.00000 0.00003 0.00000 0.00003 -0.00175 D5 0.00201 0.00000 -0.00001 -0.00022 -0.00023 0.00178 D6 3.13985 0.00000 0.00002 0.00009 0.00012 3.13997 D7 -3.13888 0.00000 -0.00004 -0.00004 -0.00008 -3.13896 D8 -0.00104 0.00000 -0.00001 0.00028 0.00027 -0.00077 D9 -0.00706 0.00000 0.00008 0.00052 0.00059 -0.00647 D10 3.13458 0.00001 0.00008 0.00101 0.00109 3.13567 D11 3.13827 -0.00001 0.00004 0.00016 0.00020 3.13847 D12 -0.00328 0.00001 0.00005 0.00065 0.00070 -0.00258 D13 0.00694 0.00000 -0.00007 -0.00048 -0.00055 0.00639 D14 -3.12653 0.00001 -0.00018 -0.00072 -0.00090 -3.12743 D15 -3.13470 -0.00001 -0.00007 -0.00100 -0.00107 -3.13577 D16 0.01502 0.00000 -0.00018 -0.00125 -0.00143 0.01359 D17 -3.02988 -0.00003 -0.00100 -0.00974 -0.01075 -3.04062 D18 0.10053 -0.00001 -0.00110 -0.00864 -0.00974 0.09079 D19 0.11176 -0.00001 -0.00100 -0.00922 -0.01022 0.10154 D20 -3.04101 0.00000 -0.00109 -0.00812 -0.00921 -3.05023 D21 -0.00247 0.00000 0.00002 0.00011 0.00013 -0.00235 D22 -3.14035 0.00001 -0.00004 0.00016 0.00012 -3.14023 D23 3.13105 -0.00001 0.00013 0.00035 0.00048 3.13153 D24 -0.00682 0.00000 0.00007 0.00040 0.00047 -0.00635 D25 -0.00211 0.00000 0.00002 0.00025 0.00027 -0.00183 D26 -3.13995 0.00000 -0.00002 -0.00006 -0.00008 -3.14003 D27 3.13575 -0.00001 0.00008 0.00020 0.00028 3.13603 D28 -0.00209 -0.00001 0.00004 -0.00011 -0.00007 -0.00216 D29 3.13426 0.00042 0.00170 0.00110 0.00280 3.13706 D30 0.01707 -0.00043 -0.00177 -0.00093 -0.00271 0.01436 D31 0.00415 0.00040 0.00180 -0.00003 0.00177 0.00591 D32 -3.11304 -0.00044 -0.00168 -0.00206 -0.00374 -3.11679 D33 -1.75929 -0.00157 0.00000 0.00000 0.00000 -1.75929 D34 1.36135 -0.00079 0.00348 0.00020 0.00367 1.36502 D35 1.35861 -0.00075 0.00338 0.00198 0.00536 1.36397 D36 -1.80393 0.00003 0.00686 0.00218 0.00903 -1.79490 D37 3.13579 0.00038 0.00179 -0.00060 0.00119 3.13698 D38 0.00499 0.00038 0.00191 -0.00149 0.00042 0.00542 D39 0.01576 -0.00042 -0.00178 -0.00078 -0.00256 0.01320 D40 -3.11503 -0.00041 -0.00166 -0.00167 -0.00333 -3.11836 D41 0.10447 -0.00001 -0.00044 -0.01299 -0.01343 0.09104 D42 -3.03643 -0.00002 -0.00045 -0.01350 -0.01395 -3.05038 D43 -3.04764 -0.00001 -0.00056 -0.01212 -0.01268 -3.06032 D44 0.09464 -0.00003 -0.00057 -0.01263 -0.01320 0.08144 D45 -3.13383 -0.00002 -0.00002 -0.00143 -0.00145 -3.13528 D46 0.01520 -0.00001 -0.00010 -0.00192 -0.00202 0.01318 D47 0.00708 0.00000 -0.00001 -0.00092 -0.00094 0.00614 D48 -3.12708 0.00001 -0.00010 -0.00141 -0.00151 -3.12859 D49 3.13417 0.00001 0.00004 0.00115 0.00119 3.13536 D50 -0.00340 0.00000 0.00004 0.00038 0.00042 -0.00298 D51 -0.00677 0.00000 0.00004 0.00067 0.00070 -0.00607 D52 3.13885 -0.00002 0.00003 -0.00010 -0.00007 3.13877 D53 -0.00293 0.00000 -0.00001 0.00055 0.00054 -0.00239 D54 -3.14089 0.00001 -0.00005 0.00034 0.00029 -3.14060 D55 3.13129 -0.00001 0.00007 0.00103 0.00110 3.13239 D56 -0.00668 0.00000 0.00003 0.00083 0.00086 -0.00582 D57 -0.00177 0.00000 0.00002 0.00011 0.00013 -0.00164 D58 -3.13980 0.00000 0.00000 -0.00029 -0.00029 -3.14009 D59 3.13618 -0.00001 0.00006 0.00031 0.00037 3.13655 D60 -0.00185 -0.00001 0.00004 -0.00008 -0.00005 -0.00190 D61 0.00210 0.00000 0.00000 -0.00036 -0.00036 0.00174 D62 -3.13844 0.00000 0.00000 -0.00064 -0.00064 -3.13908 D63 3.14012 0.00000 0.00002 0.00004 0.00006 3.14018 D64 -0.00041 -0.00001 0.00003 -0.00025 -0.00022 -0.00063 D65 0.00227 0.00001 -0.00003 -0.00003 -0.00006 0.00221 D66 3.13981 0.00002 -0.00002 0.00074 0.00072 3.14053 D67 -3.14038 0.00001 -0.00003 0.00025 0.00021 -3.14016 D68 -0.00283 0.00002 -0.00002 0.00102 0.00100 -0.00184 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.038848 0.001800 NO RMS Displacement 0.012485 0.001200 NO Predicted change in Energy=-1.971816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425254 0.857045 -0.042213 2 6 0 2.249995 1.044740 1.328038 3 6 0 1.315613 0.287068 2.055869 4 6 0 0.553008 -0.665884 1.354601 5 6 0 0.726570 -0.854562 -0.013234 6 6 0 1.664227 -0.095415 -0.720107 7 1 0 1.795875 -0.244580 -1.788341 8 1 0 0.124757 -1.595759 -0.532860 9 1 0 -0.187924 -1.260424 1.881361 10 6 0 1.183440 0.527626 3.501171 11 6 0 0.434368 -0.158656 4.379713 12 6 0 0.366244 0.153666 5.828893 13 6 0 1.038119 -0.526261 6.772423 14 6 0 1.035769 -0.286110 8.223863 15 6 0 0.212423 0.667615 8.851655 16 6 0 0.259120 0.855960 10.229672 17 6 0 1.126851 0.095652 11.019872 18 6 0 1.946507 -0.857364 10.415176 19 6 0 1.898485 -1.044614 9.034545 20 1 0 2.541098 -1.788805 8.569337 21 1 0 2.623978 -1.456915 11.017572 22 1 0 1.159457 0.244638 12.095733 23 1 0 -0.387006 1.597831 10.691943 24 1 0 -0.475296 1.263199 8.258235 25 1 0 1.672584 -1.351485 6.447932 26 1 0 -0.261241 0.999522 6.115059 27 1 0 -0.155508 -1.010891 4.037847 28 1 0 1.778357 1.358503 3.881492 29 1 0 2.847505 1.788662 1.850300 30 1 0 3.156048 1.456001 -0.579347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394107 0.000000 3 C 2.440928 1.406014 0.000000 4 C 2.788495 2.409710 1.407644 0.000000 5 C 2.411631 2.779781 2.435462 1.391652 0.000000 6 C 1.394948 2.416191 2.823804 2.421705 1.398275 7 H 2.158392 3.402997 3.910403 3.405921 2.160207 8 H 3.398421 3.866757 3.415362 2.147225 1.086998 9 H 3.874598 3.400499 2.164673 1.086248 2.142548 10 C 3.769110 2.475369 1.471133 2.535680 3.803973 11 C 4.954665 3.749317 2.524977 3.069635 4.457314 12 C 6.261322 4.959861 3.892917 4.552563 5.939428 13 C 7.090624 5.794654 4.794203 5.441289 6.800734 14 C 8.459639 7.127265 6.200887 6.896670 8.262476 15 C 9.166973 7.803764 6.895256 7.622339 9.009308 16 C 10.497798 9.123503 8.261408 9.009399 10.395264 17 C 11.164018 9.802748 8.968033 9.712194 11.081180 18 C 10.607799 9.289035 8.460837 9.169107 10.499523 19 C 9.288774 7.992446 7.128466 7.806106 9.125338 20 H 9.009592 7.781396 6.945237 7.567422 8.821896 21 H 11.301007 10.014250 9.223091 9.914013 11.208999 22 H 12.219125 10.852312 10.041167 10.796701 12.166458 23 H 11.121137 9.743839 8.899370 9.653704 11.038800 24 H 8.802022 7.450004 6.529129 7.241474 8.622447 25 H 6.896818 5.682307 4.701329 5.259803 6.548934 26 H 6.719343 5.405916 4.412605 5.108674 6.478378 27 H 5.176525 4.165949 2.788751 2.796576 4.148947 28 H 4.008166 2.615533 2.166795 3.461907 4.601391 29 H 2.151235 1.087748 2.154933 3.396355 3.867526 30 H 1.086886 2.151322 3.420230 3.875354 3.400228 6 7 8 9 10 6 C 0.000000 7 H 1.086602 0.000000 8 H 2.157791 2.488885 0.000000 9 H 3.399316 4.293496 2.457373 0.000000 10 C 4.294010 5.380549 4.680062 2.775166 0.000000 11 C 5.246400 6.317117 5.127816 2.800518 1.343104 12 C 6.681033 7.760457 6.602326 4.229629 2.495184 13 C 7.530979 8.598850 7.439437 5.095553 3.439897 14 C 8.968051 10.041102 8.900861 6.532538 4.794560 15 C 9.711261 10.795783 9.653998 7.243108 5.439684 16 C 11.080483 12.165748 11.039070 8.623991 6.799625 17 C 11.753825 12.830186 11.718818 9.331664 7.531313 18 C 11.164891 12.219821 11.123106 8.805921 7.092527 19 C 9.803525 10.852900 9.746030 7.454375 5.796676 20 H 9.483156 10.498642 9.419446 7.242635 5.735451 21 H 11.855291 12.889799 11.818539 9.561158 7.906316 22 H 12.830284 13.907259 12.803867 10.412206 8.599253 23 H 11.717915 12.803005 11.681487 9.264751 7.437665 24 H 9.329203 10.409866 9.263750 6.864093 5.091379 25 H 7.277264 8.311235 7.154502 4.931871 3.528983 26 H 7.185111 8.260947 7.146979 4.799681 3.023608 27 H 5.175680 6.191897 4.616491 2.171117 2.108990 28 H 4.827175 5.892129 5.563143 3.837390 1.090379 29 H 3.399542 4.298803 4.954504 4.302525 2.661710 30 H 2.156904 2.490726 4.301643 4.961472 4.626412 11 12 13 14 15 11 C 0.000000 12 C 1.484018 0.000000 13 C 2.494937 1.343118 0.000000 14 C 3.892997 2.525381 1.471176 0.000000 15 C 4.553049 3.070000 2.535808 1.407697 0.000000 16 C 5.939880 4.457751 3.803938 2.435318 1.391612 17 C 6.681012 5.246728 4.293655 2.823420 2.421670 18 C 6.261116 4.955139 3.768879 2.440825 2.788764 19 C 4.959438 3.749646 2.475099 1.405991 2.409975 20 H 4.964740 4.001652 2.661177 2.154869 3.396531 21 H 7.109222 5.883343 4.626268 3.420234 3.875618 22 H 7.760500 6.317495 5.380208 3.910034 3.405851 23 H 6.603345 5.128573 4.680319 3.415398 2.147389 24 H 4.229905 2.800171 2.774929 2.164453 1.086198 25 H 2.689526 2.086915 1.090337 2.166677 3.462184 26 H 2.199245 1.091376 2.109142 2.789649 2.797048 27 H 1.091389 2.199151 3.022832 4.412163 5.111311 28 H 2.087176 2.690365 3.529557 4.702381 5.256615 29 H 4.001651 4.965790 5.732368 6.943298 7.564349 30 H 5.882766 7.109474 7.903386 9.221011 9.911119 16 17 18 19 20 16 C 0.000000 17 C 1.398372 0.000000 18 C 2.411880 1.394895 0.000000 19 C 2.779933 2.416019 1.394099 0.000000 20 H 3.867676 3.399469 2.151335 1.087745 0.000000 21 H 3.400402 2.156816 1.086880 2.151448 2.472018 22 H 2.160210 1.086617 2.158269 3.402823 4.298754 23 H 1.086990 2.157741 3.398510 3.866905 4.954649 24 H 2.142842 3.399512 3.874830 3.400514 4.302341 25 H 4.601331 4.826455 4.007270 2.614530 2.333650 26 H 4.149870 5.176965 5.178145 4.167290 4.653101 27 H 6.480412 7.184536 6.716573 5.402500 5.330219 28 H 6.546757 7.278443 6.901259 5.687122 5.697650 29 H 8.819498 9.481982 9.009460 7.780840 7.618242 30 H 11.206566 11.853694 11.300185 10.013064 9.726528 21 22 23 24 25 21 H 0.000000 22 H 2.490488 0.000000 23 H 4.301573 2.488636 0.000000 24 H 4.961699 4.293748 2.458192 0.000000 25 H 4.668819 5.891397 5.563453 3.837598 0.000000 26 H 6.196225 6.193278 4.617538 2.169919 3.062306 27 H 7.526024 8.260448 7.150945 4.804729 3.044082 28 H 7.717855 8.312490 7.150408 4.923811 3.733877 29 H 9.727416 10.497734 9.416642 7.237317 5.690271 30 H 11.968989 12.888422 11.815893 9.556500 7.711374 26 27 28 29 30 26 H 0.000000 27 H 2.892707 0.000000 28 H 3.045924 3.062403 0.000000 29 H 5.336218 4.651983 2.335349 0.000000 30 H 7.530028 6.194388 4.669756 2.471648 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3580428 0.1443168 0.1441478 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8969978823 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000317 -0.000343 0.000098 Rot= 1.000000 0.000004 -0.000012 -0.000032 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101515600 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000772 0.000003644 0.000009802 2 6 0.000001448 0.000003641 0.000002988 3 6 -0.000002765 -0.000006441 -0.000022750 4 6 0.000003901 0.000004961 -0.000024913 5 6 -0.000016221 -0.000009608 0.000039432 6 6 -0.000000435 0.000006576 -0.000009968 7 1 0.000002769 0.000004593 0.000001344 8 1 0.000003035 0.000005379 -0.000011360 9 1 0.000000583 -0.000003858 0.000015660 10 6 -0.001070341 0.000876573 -0.000221079 11 6 0.001081089 -0.001726783 0.000449765 12 6 0.001076355 0.001719909 -0.000328205 13 6 -0.001068931 -0.000883624 0.000141784 14 6 -0.000023689 0.000022621 -0.000005305 15 6 -0.000004886 0.000010752 0.000016680 16 6 -0.000004749 -0.000000937 -0.000002235 17 6 0.000006874 -0.000001120 -0.000000022 18 6 0.000002808 -0.000015695 -0.000020497 19 6 0.000020704 -0.000016380 0.000009576 20 1 0.000003219 0.000001536 -0.000000577 21 1 0.000003816 0.000000193 0.000003967 22 1 0.000000207 -0.000000892 -0.000001915 23 1 -0.000002665 -0.000002455 0.000002814 24 1 0.000007453 -0.000003128 -0.000022665 25 1 0.000001201 0.000002133 -0.000006996 26 1 -0.000010042 -0.000000186 -0.000001327 27 1 -0.000010636 0.000001739 -0.000003133 28 1 0.000003448 0.000001428 -0.000006613 29 1 -0.000002311 0.000002754 -0.000000265 30 1 -0.000002011 0.000002675 -0.000003986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726783 RMS 0.000372552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442934 RMS 0.000169805 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-06 DEPred=-1.97D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 9.9379D-01 1.0890D-01 Trust test= 1.11D+00 RLast= 3.63D-02 DXMaxT set to 5.91D-01 ITU= 1 1 0 Eigenvalues --- 0.00121 0.00158 0.00733 0.01725 0.01819 Eigenvalues --- 0.01964 0.02039 0.02061 0.02077 0.02092 Eigenvalues --- 0.02147 0.02163 0.02170 0.02233 0.02329 Eigenvalues --- 0.02368 0.02471 0.02496 0.02566 0.02603 Eigenvalues --- 0.02644 0.02712 0.02764 0.02820 0.02892 Eigenvalues --- 0.02932 0.11946 0.11979 0.12097 0.12466 Eigenvalues --- 0.13133 0.13255 0.13618 0.14158 0.14780 Eigenvalues --- 0.15147 0.15511 0.15854 0.15962 0.16002 Eigenvalues --- 0.16641 0.16922 0.19518 0.20527 0.20881 Eigenvalues --- 0.21961 0.22245 0.22485 0.23014 0.23282 Eigenvalues --- 0.23747 0.24994 0.33227 0.33552 0.33880 Eigenvalues --- 0.34809 0.34917 0.34987 0.35080 0.35108 Eigenvalues --- 0.35156 0.35183 0.35201 0.35213 0.35230 Eigenvalues --- 0.35326 0.35408 0.35417 0.35810 0.37914 Eigenvalues --- 0.38350 0.41731 0.42155 0.42502 0.42840 Eigenvalues --- 0.44566 0.45629 0.46431 0.47898 0.48819 Eigenvalues --- 0.48980 0.57408 0.591231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.57790832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14404 -0.14404 Iteration 1 RMS(Cart)= 0.00330923 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00001 0.00000 -0.00001 -0.00001 2.63447 R2 2.63607 0.00000 0.00000 0.00000 -0.00001 2.63607 R3 2.05392 0.00000 0.00000 0.00001 0.00001 2.05392 R4 2.65698 0.00000 0.00002 -0.00002 -0.00001 2.65698 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66006 -0.00001 0.00002 -0.00002 0.00000 2.66006 R7 2.78004 0.00000 -0.00002 0.00006 0.00004 2.78008 R8 2.62984 -0.00002 -0.00002 -0.00004 -0.00006 2.62978 R9 2.05271 0.00001 -0.00001 0.00003 0.00002 2.05273 R10 2.64236 0.00001 0.00001 0.00004 0.00005 2.64241 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53810 0.00000 0.00003 -0.00003 0.00001 2.53811 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06051 R15 2.80439 -0.00003 -0.00015 0.00004 -0.00011 2.80428 R16 2.06243 0.00001 0.00001 0.00001 0.00002 2.06245 R17 2.53813 -0.00002 0.00003 -0.00006 -0.00003 2.53810 R18 2.06240 0.00001 0.00001 0.00001 0.00001 2.06242 R19 2.78012 -0.00002 -0.00003 0.00001 -0.00003 2.78009 R20 2.06044 0.00000 -0.00001 0.00000 0.00000 2.06044 R21 2.66016 -0.00001 0.00000 0.00000 0.00000 2.66016 R22 2.65694 0.00002 0.00001 0.00002 0.00004 2.65698 R23 2.62977 0.00000 -0.00001 -0.00001 -0.00002 2.62974 R24 2.05262 0.00001 0.00000 0.00001 0.00001 2.05263 R25 2.64254 0.00001 -0.00001 0.00003 0.00002 2.64256 R26 2.05411 0.00000 -0.00001 0.00001 0.00001 2.05412 R27 2.63597 0.00001 0.00000 0.00003 0.00003 2.63599 R28 2.05341 0.00000 0.00000 -0.00001 0.00000 2.05340 R29 2.63447 -0.00001 0.00000 -0.00003 -0.00003 2.63443 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05391 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09554 0.00000 -0.00001 -0.00001 -0.00002 2.09552 A2 2.08986 0.00000 0.00003 0.00002 0.00005 2.08991 A3 2.09778 0.00000 -0.00002 -0.00001 -0.00003 2.09775 A4 2.11740 -0.00001 -0.00001 -0.00002 -0.00003 2.11737 A5 2.08856 0.00000 0.00004 -0.00001 0.00004 2.08859 A6 2.07722 0.00000 -0.00003 0.00003 -0.00001 2.07721 A7 2.05664 0.00001 0.00000 0.00005 0.00005 2.05669 A8 2.07163 0.00000 -0.00002 0.00000 -0.00002 2.07161 A9 2.15491 -0.00002 0.00002 -0.00005 -0.00004 2.15488 A10 2.11050 0.00000 0.00001 -0.00002 -0.00001 2.11048 A11 2.09264 -0.00001 0.00001 -0.00006 -0.00005 2.09259 A12 2.08002 0.00001 -0.00001 0.00008 0.00007 2.08009 A13 2.10239 0.00000 -0.00002 0.00000 -0.00002 2.10236 A14 2.08662 0.00001 0.00008 0.00006 0.00014 2.08677 A15 2.09417 -0.00001 -0.00007 -0.00006 -0.00012 2.09405 A16 2.08388 0.00000 0.00003 0.00001 0.00003 2.08392 A17 2.10062 -0.00001 -0.00002 -0.00002 -0.00004 2.10058 A18 2.09867 0.00000 -0.00001 0.00001 0.00000 2.09868 A19 2.22583 -0.00003 0.00009 -0.00015 -0.00006 2.22576 A20 2.00232 0.00001 0.00000 -0.00001 -0.00001 2.00231 A21 2.05500 0.00002 -0.00008 0.00016 0.00007 2.05507 A22 2.16135 0.00002 0.00001 0.00013 0.00014 2.16149 A23 2.08926 0.00000 0.00011 -0.00012 -0.00002 2.08924 A24 2.03243 -0.00001 -0.00010 -0.00001 -0.00011 2.03232 A25 2.16096 0.00001 0.00014 -0.00008 0.00006 2.16102 A26 2.03259 -0.00001 -0.00025 0.00008 -0.00017 2.03242 A27 2.08950 0.00001 0.00012 0.00000 0.00011 2.08962 A28 2.22640 -0.00003 0.00006 0.00000 0.00006 2.22645 A29 2.05461 0.00001 -0.00002 -0.00005 -0.00006 2.05455 A30 2.00214 0.00002 -0.00004 0.00005 0.00001 2.00214 A31 2.15498 -0.00002 0.00005 0.00000 0.00005 2.15503 A32 2.07124 0.00000 -0.00002 -0.00008 -0.00010 2.07113 A33 2.05697 0.00002 -0.00002 0.00008 0.00005 2.05702 A34 2.11027 -0.00001 0.00002 -0.00003 -0.00002 2.11025 A35 2.09227 -0.00002 -0.00003 -0.00007 -0.00010 2.09218 A36 2.08062 0.00003 0.00002 0.00010 0.00012 2.08074 A37 2.10227 -0.00001 0.00000 -0.00003 -0.00003 2.10224 A38 2.08696 0.00000 0.00001 0.00002 0.00003 2.08699 A39 2.09395 0.00000 -0.00001 0.00001 0.00000 2.09395 A40 2.08419 0.00001 0.00000 0.00005 0.00005 2.08424 A41 2.09852 -0.00001 0.00002 -0.00004 -0.00002 2.09850 A42 2.10048 0.00000 -0.00002 -0.00002 -0.00003 2.10045 A43 2.09537 0.00000 0.00000 -0.00002 -0.00002 2.09535 A44 2.09772 0.00000 0.00000 -0.00003 -0.00003 2.09769 A45 2.09009 0.00001 0.00001 0.00005 0.00005 2.09014 A46 2.11729 -0.00001 0.00001 -0.00004 -0.00003 2.11726 A47 2.07715 0.00001 0.00003 0.00000 0.00003 2.07718 A48 2.08874 0.00001 -0.00004 0.00004 0.00000 2.08874 D1 0.00247 0.00000 -0.00003 0.00003 0.00000 0.00247 D2 3.14070 0.00000 0.00003 0.00002 0.00004 3.14074 D3 -3.13998 0.00000 -0.00005 0.00002 -0.00004 -3.14001 D4 -0.00175 0.00000 0.00000 0.00000 0.00001 -0.00174 D5 0.00178 0.00000 -0.00003 -0.00004 -0.00007 0.00170 D6 3.13997 0.00000 0.00002 0.00003 0.00005 3.14001 D7 -3.13896 0.00000 -0.00001 -0.00003 -0.00004 -3.13900 D8 -0.00077 0.00000 0.00004 0.00005 0.00009 -0.00068 D9 -0.00647 0.00000 0.00009 0.00001 0.00009 -0.00638 D10 3.13567 0.00000 0.00016 -0.00011 0.00004 3.13571 D11 3.13847 0.00000 0.00003 0.00002 0.00005 3.13852 D12 -0.00258 0.00000 0.00010 -0.00010 0.00000 -0.00258 D13 0.00639 0.00000 -0.00008 -0.00004 -0.00011 0.00627 D14 -3.12743 0.00000 -0.00013 -0.00016 -0.00029 -3.12773 D15 -3.13577 0.00000 -0.00015 0.00009 -0.00006 -3.13584 D16 0.01359 0.00000 -0.00021 -0.00004 -0.00024 0.01335 D17 -3.04062 0.00000 -0.00155 0.00046 -0.00109 -3.04172 D18 0.09079 0.00000 -0.00140 0.00023 -0.00117 0.08962 D19 0.10154 0.00000 -0.00147 0.00033 -0.00114 0.10040 D20 -3.05023 0.00000 -0.00133 0.00010 -0.00122 -3.05145 D21 -0.00235 0.00000 0.00002 0.00003 0.00005 -0.00230 D22 -3.14023 0.00000 0.00002 0.00000 0.00002 -3.14021 D23 3.13153 0.00000 0.00007 0.00015 0.00022 3.13176 D24 -0.00635 0.00000 0.00007 0.00013 0.00020 -0.00615 D25 -0.00183 0.00000 0.00004 0.00001 0.00005 -0.00178 D26 -3.14003 0.00000 -0.00001 -0.00006 -0.00007 -3.14010 D27 3.13603 0.00000 0.00004 0.00003 0.00007 3.13611 D28 -0.00216 0.00000 -0.00001 -0.00004 -0.00005 -0.00221 D29 3.13706 0.00037 0.00040 -0.00010 0.00030 3.13736 D30 0.01436 -0.00037 -0.00039 -0.00014 -0.00053 0.01384 D31 0.00591 0.00037 0.00025 0.00013 0.00038 0.00630 D32 -3.11679 -0.00037 -0.00054 0.00010 -0.00044 -3.11723 D33 -1.75929 -0.00144 0.00000 0.00000 0.00000 -1.75929 D34 1.36502 -0.00073 0.00053 0.00003 0.00055 1.36558 D35 1.36397 -0.00073 0.00077 0.00003 0.00080 1.36477 D36 -1.79490 -0.00002 0.00130 0.00006 0.00136 -1.79354 D37 3.13698 0.00036 0.00017 -0.00030 -0.00012 3.13685 D38 0.00542 0.00036 0.00006 -0.00041 -0.00035 0.00506 D39 0.01320 -0.00037 -0.00037 -0.00032 -0.00069 0.01251 D40 -3.11836 -0.00037 -0.00048 -0.00044 -0.00092 -3.11928 D41 0.09104 0.00000 -0.00193 -0.00287 -0.00481 0.08624 D42 -3.05038 0.00000 -0.00201 -0.00264 -0.00465 -3.05503 D43 -3.06032 -0.00001 -0.00183 -0.00276 -0.00459 -3.06491 D44 0.08144 -0.00001 -0.00190 -0.00253 -0.00443 0.07701 D45 -3.13528 0.00000 -0.00021 -0.00009 -0.00030 -3.13558 D46 0.01318 0.00000 -0.00029 -0.00043 -0.00072 0.01245 D47 0.00614 0.00000 -0.00014 -0.00032 -0.00045 0.00569 D48 -3.12859 0.00000 -0.00022 -0.00066 -0.00088 -3.12947 D49 3.13536 0.00000 0.00017 0.00010 0.00028 3.13564 D50 -0.00298 0.00000 0.00006 0.00007 0.00013 -0.00285 D51 -0.00607 0.00000 0.00010 0.00032 0.00042 -0.00564 D52 3.13877 0.00000 -0.00001 0.00029 0.00028 3.13905 D53 -0.00239 0.00000 0.00008 0.00014 0.00022 -0.00217 D54 -3.14060 0.00000 0.00004 -0.00002 0.00003 -3.14057 D55 3.13239 0.00000 0.00016 0.00048 0.00064 3.13303 D56 -0.00582 0.00000 0.00012 0.00032 0.00045 -0.00538 D57 -0.00164 0.00000 0.00002 0.00004 0.00005 -0.00159 D58 -3.14009 0.00000 -0.00004 -0.00006 -0.00011 -3.14020 D59 3.13655 0.00000 0.00005 0.00020 0.00025 3.13680 D60 -0.00190 0.00000 -0.00001 0.00010 0.00009 -0.00181 D61 0.00174 0.00000 -0.00005 -0.00003 -0.00008 0.00165 D62 -3.13908 0.00000 -0.00009 -0.00011 -0.00020 -3.13928 D63 3.14018 0.00000 0.00001 0.00007 0.00008 3.14026 D64 -0.00063 0.00000 -0.00003 -0.00001 -0.00004 -0.00067 D65 0.00221 0.00000 -0.00001 -0.00015 -0.00016 0.00204 D66 3.14053 0.00000 0.00010 -0.00012 -0.00001 3.14052 D67 -3.14016 0.00000 0.00003 -0.00007 -0.00004 -3.14020 D68 -0.00184 0.00000 0.00014 -0.00004 0.00010 -0.00173 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011631 0.001800 NO RMS Displacement 0.003309 0.001200 NO Predicted change in Energy=-9.029575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422903 0.859483 -0.042748 2 6 0 2.247717 1.046934 1.327542 3 6 0 1.315419 0.287103 2.055789 4 6 0 0.554899 -0.667847 1.354981 5 6 0 0.728362 -0.856270 -0.012869 6 6 0 1.663890 -0.094886 -0.720208 7 1 0 1.795536 -0.243891 -1.788462 8 1 0 0.128245 -1.598988 -0.532287 9 1 0 -0.184200 -1.264256 1.882226 10 6 0 1.183164 0.527559 3.501122 11 6 0 0.435137 -0.159737 4.379767 12 6 0 0.366363 0.152557 5.828863 13 6 0 1.039163 -0.526193 6.772559 14 6 0 1.036381 -0.285860 8.223955 15 6 0 0.215646 0.670597 8.851009 16 6 0 0.261618 0.858642 10.229078 17 6 0 1.126193 0.095474 11.020000 18 6 0 1.943465 -0.860045 10.415997 19 6 0 1.896147 -1.047015 9.035320 20 1 0 2.536886 -1.793143 8.570635 21 1 0 2.618572 -1.461652 11.019002 22 1 0 1.158320 0.244299 12.095895 23 1 0 -0.382451 1.602633 10.690820 24 1 0 -0.469141 1.268793 8.256815 25 1 0 1.674703 -1.350649 6.448224 26 1 0 -0.262959 0.997141 6.114783 27 1 0 -0.154012 -1.012476 4.037869 28 1 0 1.777091 1.359206 3.881302 29 1 0 2.843596 1.792370 1.849506 30 1 0 3.152025 1.460119 -0.580286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394103 0.000000 3 C 2.440901 1.406011 0.000000 4 C 2.788517 2.409744 1.407641 0.000000 5 C 2.411674 2.779807 2.435423 1.391620 0.000000 6 C 1.394946 2.416172 2.823740 2.421685 1.398301 7 H 2.158366 3.402966 3.910337 3.405900 2.160231 8 H 3.398409 3.866785 3.415385 2.147286 1.086998 9 H 3.874633 3.400514 2.164647 1.086258 2.142570 10 C 3.769104 2.475374 1.471155 2.535673 3.803941 11 C 4.954661 3.749344 2.524963 3.069503 4.457173 12 C 6.261383 4.959970 3.892929 4.552387 5.939243 13 C 7.091068 5.795131 4.794339 5.441023 6.800558 14 C 8.460061 7.127706 6.201001 6.896415 8.262294 15 C 9.165510 7.802147 6.894315 7.622136 9.009025 16 C 10.496741 9.122357 8.260739 9.009206 10.395011 17 C 11.164657 9.803410 8.968256 9.711932 11.080988 18 C 10.609995 9.291349 8.461883 9.168809 10.499416 19 C 9.291045 7.994878 7.129584 7.805788 9.125230 20 H 9.013312 7.785375 6.947131 7.567049 8.821850 21 H 11.304348 10.017732 9.224725 9.913737 11.208995 22 H 12.219832 10.853039 10.041427 10.796452 12.166277 23 H 11.118983 9.741539 8.898154 9.653580 11.038527 24 H 8.798534 7.446165 6.526951 7.241170 8.621924 25 H 6.897623 5.683145 4.701574 5.259401 6.548717 26 H 6.719226 5.405891 4.412580 5.108502 6.478115 27 H 5.176501 4.165975 2.788687 2.796285 4.148670 28 H 4.008112 2.615472 2.166805 3.461935 4.601384 29 H 2.151252 1.087747 2.154926 3.396375 3.867551 30 H 1.086889 2.151348 3.420231 3.875379 3.400259 6 7 8 9 10 6 C 0.000000 7 H 1.086600 0.000000 8 H 2.157740 2.488800 0.000000 9 H 3.399341 4.293536 2.457547 0.000000 10 C 4.293968 5.380505 4.680111 2.775088 0.000000 11 C 5.246311 6.317026 5.127758 2.800224 1.343108 12 C 6.680953 7.760371 6.602184 4.229235 2.495229 13 C 7.531127 8.599005 7.439183 5.094774 3.439975 14 C 8.968181 10.041243 8.900605 6.531815 4.794616 15 C 9.710384 10.794938 9.654268 7.243443 5.438551 16 C 11.079822 12.165104 11.039235 8.624117 6.798842 17 C 11.754056 12.830428 11.718465 9.330858 7.531498 18 C 11.165961 12.220898 11.122319 8.804295 7.093589 19 C 9.804632 10.854003 9.745217 7.452637 5.797842 20 H 9.485039 10.500508 9.418197 7.240087 5.737437 21 H 11.857003 12.891527 11.817482 9.559037 7.907963 22 H 12.830555 13.907543 12.803505 10.411395 8.599476 23 H 11.716682 12.801788 11.682008 9.265511 7.436309 24 H 9.327185 10.407909 9.264413 6.865342 5.088827 25 H 7.277600 8.311589 7.154071 4.930652 3.529119 26 H 7.184871 8.260681 7.146780 4.799444 3.023740 27 H 5.175523 6.191736 4.616274 2.170508 2.108991 28 H 4.827120 5.892069 5.563215 3.837384 1.090377 29 H 3.399539 4.298790 4.954531 4.302509 2.661695 30 H 2.156888 2.490663 4.301591 4.961510 4.626443 11 12 13 14 15 11 C 0.000000 12 C 1.483960 0.000000 13 C 2.494913 1.343102 0.000000 14 C 3.892965 2.525390 1.471161 0.000000 15 C 4.552980 3.069926 2.535831 1.407698 0.000000 16 C 5.939836 4.457737 3.803928 2.435295 1.391600 17 C 6.680972 5.246761 4.293576 2.823358 2.421649 18 C 6.261115 4.955241 3.768800 2.440807 2.788801 19 C 4.959434 3.749743 2.475028 1.406011 2.410030 20 H 4.964750 4.001778 2.661092 2.154902 3.396583 21 H 7.109277 5.883507 4.626218 3.420250 3.875659 22 H 7.760469 6.317539 5.380127 3.909970 3.405826 23 H 6.603317 5.128555 4.680348 3.415395 2.147399 24 H 4.229647 2.799821 2.774882 2.164399 1.086204 25 H 2.689481 2.086861 1.090335 2.166668 3.462319 26 H 2.199087 1.091384 2.109203 2.789799 2.796895 27 H 1.091400 2.199034 3.023023 4.412291 5.112308 28 H 2.087222 2.690567 3.529680 4.702502 5.254548 29 H 4.001702 4.965980 5.733077 6.943966 7.562112 30 H 5.882817 7.109629 7.904047 9.221662 9.909338 16 17 18 19 20 16 C 0.000000 17 C 1.398382 0.000000 18 C 2.411935 1.394908 0.000000 19 C 2.779977 2.416002 1.394083 0.000000 20 H 3.867718 3.399458 2.151321 1.087743 0.000000 21 H 3.400438 2.156812 1.086884 2.151469 2.472056 22 H 2.160207 1.086615 2.158261 3.402794 4.298730 23 H 1.086993 2.157753 3.398559 3.866953 4.954696 24 H 2.142908 3.399553 3.874879 3.400533 4.302341 25 H 4.601373 4.826310 4.007012 2.614249 2.333193 26 H 4.149914 5.177248 5.178599 4.167715 4.653603 27 H 6.481119 7.184471 6.715889 5.401746 5.328822 28 H 6.545341 7.278853 6.903260 5.689287 5.701267 29 H 8.817919 9.482979 9.012786 7.784324 7.623881 30 H 11.205292 11.854657 11.303186 10.016128 9.731468 21 22 23 24 25 21 H 0.000000 22 H 2.490443 0.000000 23 H 4.301592 2.488630 0.000000 24 H 4.961752 4.293804 2.458322 0.000000 25 H 4.668536 5.891240 5.563576 3.837778 0.000000 26 H 6.196793 6.193586 4.617469 2.169010 3.062325 27 H 7.524972 8.260356 7.152114 4.806558 3.044399 28 H 7.720888 8.312968 7.147896 4.919232 3.734018 29 H 9.732367 10.498818 9.413407 7.232010 5.691493 30 H 11.973504 12.889478 11.813157 9.552162 7.712512 26 27 28 29 30 26 H 0.000000 27 H 2.892058 0.000000 28 H 3.046528 3.062441 0.000000 29 H 5.336260 4.652069 2.335222 0.000000 30 H 7.529968 6.194430 4.669731 2.471721 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585322 0.1442912 0.1441637 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8973407573 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000110 0.000176 0.000053 Rot= 1.000000 -0.000004 -0.000008 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101515707 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002788 0.000002682 0.000000722 2 6 -0.000004122 -0.000000259 0.000007560 3 6 0.000000235 0.000002287 -0.000002699 4 6 -0.000002108 0.000000666 -0.000005799 5 6 0.000002782 0.000003933 -0.000001540 6 6 -0.000002059 -0.000001085 -0.000002538 7 1 -0.000001187 0.000003725 -0.000000438 8 1 -0.000001934 0.000001051 0.000001016 9 1 0.000000957 0.000000184 0.000003526 10 6 -0.001057107 0.000847623 -0.000221720 11 6 0.001050734 -0.001713361 0.000408267 12 6 0.001057600 0.001728912 -0.000314742 13 6 -0.001053518 -0.000866187 0.000134975 14 6 -0.000005723 -0.000001469 -0.000001330 15 6 0.000000187 0.000000787 0.000001485 16 6 0.000000702 -0.000001816 0.000001317 17 6 0.000006573 -0.000006521 0.000001716 18 6 -0.000002577 0.000002635 -0.000002946 19 6 0.000003949 -0.000006536 0.000003241 20 1 0.000001504 0.000001964 -0.000003355 21 1 0.000001480 -0.000001573 0.000000468 22 1 -0.000000479 0.000000096 -0.000000275 23 1 0.000000690 -0.000002894 0.000000973 24 1 0.000001894 -0.000002752 -0.000003424 25 1 0.000003005 0.000001061 -0.000001762 26 1 0.000001380 0.000000857 0.000004026 27 1 0.000002231 -0.000001518 -0.000003745 28 1 0.000000083 0.000002326 -0.000002315 29 1 -0.000000716 0.000002854 -0.000001036 30 1 -0.000001669 0.000002329 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728912 RMS 0.000367833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425701 RMS 0.000167591 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-07 DEPred=-9.03D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.95D-03 DXMaxT set to 5.91D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00090 0.00161 0.00736 0.01724 0.01819 Eigenvalues --- 0.01967 0.02043 0.02063 0.02077 0.02092 Eigenvalues --- 0.02147 0.02163 0.02170 0.02232 0.02328 Eigenvalues --- 0.02368 0.02472 0.02498 0.02568 0.02603 Eigenvalues --- 0.02644 0.02713 0.02764 0.02822 0.02896 Eigenvalues --- 0.02955 0.11953 0.12030 0.12101 0.12474 Eigenvalues --- 0.13135 0.13283 0.13668 0.14178 0.14851 Eigenvalues --- 0.15203 0.15514 0.15830 0.15896 0.16003 Eigenvalues --- 0.16644 0.17139 0.19463 0.20527 0.20899 Eigenvalues --- 0.21987 0.22253 0.22439 0.22917 0.23263 Eigenvalues --- 0.23655 0.25157 0.33347 0.33783 0.33889 Eigenvalues --- 0.34810 0.34913 0.34996 0.35081 0.35109 Eigenvalues --- 0.35158 0.35184 0.35204 0.35212 0.35231 Eigenvalues --- 0.35326 0.35414 0.35496 0.35801 0.38186 Eigenvalues --- 0.38357 0.41734 0.42134 0.42449 0.42845 Eigenvalues --- 0.44757 0.45635 0.46480 0.47908 0.48815 Eigenvalues --- 0.48980 0.57553 0.591361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.32275346D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31298 -0.33352 0.02054 Iteration 1 RMS(Cart)= 0.00136256 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00000 0.00000 0.00001 0.00001 2.63448 R2 2.63607 0.00000 0.00000 0.00000 0.00000 2.63607 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65698 -0.00001 0.00000 -0.00001 -0.00001 2.65696 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66006 0.00000 0.00000 0.00001 0.00000 2.66006 R7 2.78008 0.00000 0.00002 0.00000 0.00001 2.78009 R8 2.62978 0.00000 -0.00002 0.00001 -0.00001 2.62977 R9 2.05273 0.00000 0.00001 0.00000 0.00000 2.05273 R10 2.64241 0.00000 0.00001 -0.00001 0.00000 2.64241 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53811 -0.00001 0.00000 -0.00001 -0.00001 2.53809 R14 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.80428 0.00001 -0.00001 0.00002 0.00001 2.80429 R16 2.06245 0.00000 0.00001 0.00000 0.00000 2.06245 R17 2.53810 0.00000 -0.00001 0.00002 0.00000 2.53810 R18 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R19 2.78009 0.00000 0.00000 0.00000 0.00000 2.78009 R20 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R21 2.66016 0.00000 0.00000 0.00000 0.00000 2.66016 R22 2.65698 0.00000 0.00001 0.00000 0.00001 2.65698 R23 2.62974 0.00000 -0.00001 0.00000 -0.00001 2.62974 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R25 2.64256 0.00000 0.00001 0.00000 0.00000 2.64256 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63599 0.00000 0.00001 -0.00002 -0.00001 2.63599 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63443 0.00000 -0.00001 0.00001 0.00000 2.63444 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A2 2.08991 0.00000 0.00001 -0.00001 0.00000 2.08991 A3 2.09775 0.00000 -0.00001 0.00000 -0.00001 2.09774 A4 2.11737 0.00000 -0.00001 0.00000 -0.00001 2.11736 A5 2.08859 0.00000 0.00001 -0.00001 0.00000 2.08859 A6 2.07721 0.00000 0.00000 0.00001 0.00001 2.07723 A7 2.05669 0.00000 0.00002 -0.00001 0.00001 2.05670 A8 2.07161 0.00000 0.00000 0.00000 -0.00001 2.07161 A9 2.15488 0.00000 -0.00001 0.00001 0.00000 2.15488 A10 2.11048 0.00000 -0.00001 0.00001 0.00000 2.11049 A11 2.09259 0.00000 -0.00002 -0.00001 -0.00003 2.09256 A12 2.08009 0.00000 0.00002 0.00000 0.00003 2.08011 A13 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A14 2.08677 0.00000 0.00003 -0.00002 0.00001 2.08678 A15 2.09405 0.00000 -0.00003 0.00002 -0.00001 2.09404 A16 2.08392 0.00000 0.00001 -0.00001 0.00000 2.08391 A17 2.10058 0.00000 -0.00001 0.00001 0.00000 2.10058 A18 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A19 2.22576 0.00000 -0.00003 0.00001 -0.00002 2.22574 A20 2.00231 0.00000 0.00000 -0.00001 -0.00002 2.00229 A21 2.05507 0.00001 0.00003 0.00001 0.00004 2.05511 A22 2.16149 0.00000 0.00004 -0.00005 -0.00001 2.16148 A23 2.08924 0.00001 -0.00002 0.00000 -0.00002 2.08922 A24 2.03232 0.00000 -0.00002 0.00005 0.00003 2.03236 A25 2.16102 0.00000 0.00000 0.00001 0.00001 2.16103 A26 2.03242 0.00000 -0.00002 -0.00001 -0.00003 2.03240 A27 2.08962 0.00001 0.00002 0.00000 0.00002 2.08964 A28 2.22645 -0.00001 0.00001 0.00000 0.00001 2.22646 A29 2.05455 0.00001 -0.00002 0.00001 -0.00001 2.05454 A30 2.00214 0.00001 0.00001 -0.00001 0.00000 2.00214 A31 2.15503 -0.00001 0.00001 0.00000 0.00001 2.15504 A32 2.07113 0.00001 -0.00003 0.00002 -0.00001 2.07112 A33 2.05702 0.00000 0.00002 -0.00002 0.00000 2.05702 A34 2.11025 0.00000 -0.00001 0.00001 0.00000 2.11025 A35 2.09218 0.00000 -0.00003 0.00000 -0.00002 2.09215 A36 2.08074 0.00000 0.00003 -0.00001 0.00002 2.08076 A37 2.10224 0.00000 -0.00001 0.00001 0.00000 2.10224 A38 2.08699 0.00000 0.00001 0.00000 0.00001 2.08700 A39 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09395 A40 2.08424 0.00000 0.00002 -0.00002 0.00000 2.08423 A41 2.09850 0.00000 -0.00001 -0.00001 -0.00002 2.09848 A42 2.10045 0.00000 -0.00001 0.00003 0.00002 2.10047 A43 2.09535 0.00000 -0.00001 0.00001 0.00001 2.09535 A44 2.09769 0.00000 -0.00001 -0.00001 -0.00002 2.09768 A45 2.09014 0.00000 0.00002 -0.00001 0.00001 2.09015 A46 2.11726 0.00000 -0.00001 0.00001 0.00000 2.11726 A47 2.07718 0.00000 0.00000 -0.00002 -0.00002 2.07716 A48 2.08874 0.00000 0.00001 0.00001 0.00002 2.08876 D1 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D2 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D3 -3.14001 0.00000 0.00000 0.00001 0.00000 -3.14001 D4 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00173 D5 0.00170 0.00000 -0.00002 0.00001 -0.00001 0.00170 D6 3.14001 0.00000 0.00001 -0.00002 -0.00001 3.14000 D7 -3.13900 0.00000 -0.00001 0.00000 -0.00001 -3.13900 D8 -0.00068 0.00000 0.00002 -0.00003 -0.00001 -0.00070 D9 -0.00638 0.00000 0.00002 -0.00001 0.00001 -0.00637 D10 3.13571 0.00000 -0.00001 0.00002 0.00001 3.13572 D11 3.13852 0.00000 0.00001 -0.00001 0.00000 3.13852 D12 -0.00258 0.00000 -0.00001 0.00001 0.00000 -0.00258 D13 0.00627 0.00000 -0.00002 0.00001 -0.00001 0.00626 D14 -3.12773 0.00000 -0.00007 0.00003 -0.00004 -3.12777 D15 -3.13584 0.00000 0.00000 -0.00002 -0.00001 -3.13585 D16 0.01335 0.00000 -0.00005 0.00000 -0.00004 0.01330 D17 -3.04172 0.00000 -0.00012 0.00005 -0.00007 -3.04178 D18 0.08962 0.00000 -0.00017 0.00014 -0.00003 0.08959 D19 0.10040 0.00000 -0.00015 0.00008 -0.00007 0.10034 D20 -3.05145 0.00000 -0.00019 0.00017 -0.00003 -3.05148 D21 -0.00230 0.00000 0.00001 -0.00001 0.00001 -0.00229 D22 -3.14021 0.00000 0.00000 0.00001 0.00002 -3.14019 D23 3.13176 0.00000 0.00006 -0.00003 0.00003 3.13179 D24 -0.00615 0.00000 0.00005 -0.00001 0.00005 -0.00611 D25 -0.00178 0.00000 0.00001 -0.00001 0.00000 -0.00178 D26 -3.14010 0.00000 -0.00002 0.00003 0.00001 -3.14009 D27 3.13611 0.00000 0.00002 -0.00003 -0.00001 3.13610 D28 -0.00221 0.00000 -0.00001 0.00001 0.00000 -0.00221 D29 3.13736 0.00036 0.00004 0.00002 0.00005 3.13742 D30 0.01384 -0.00036 -0.00011 0.00013 0.00003 0.01386 D31 0.00630 0.00036 0.00008 -0.00007 0.00002 0.00631 D32 -3.11723 -0.00036 -0.00006 0.00005 -0.00001 -3.11724 D33 -1.75929 -0.00143 0.00000 0.00000 0.00000 -1.75929 D34 1.36558 -0.00072 0.00010 -0.00007 0.00003 1.36560 D35 1.36477 -0.00072 0.00014 -0.00012 0.00003 1.36480 D36 -1.79354 -0.00002 0.00024 -0.00018 0.00006 -1.79349 D37 3.13685 0.00036 -0.00006 0.00005 -0.00002 3.13684 D38 0.00506 0.00036 -0.00012 -0.00010 -0.00022 0.00485 D39 0.01251 -0.00036 -0.00016 0.00012 -0.00005 0.01246 D40 -3.11928 -0.00036 -0.00022 -0.00003 -0.00025 -3.11953 D41 0.08624 0.00000 -0.00123 -0.00102 -0.00225 0.08398 D42 -3.05503 0.00000 -0.00117 -0.00099 -0.00216 -3.05719 D43 -3.06491 0.00000 -0.00117 -0.00088 -0.00206 -3.06697 D44 0.07701 0.00000 -0.00111 -0.00085 -0.00197 0.07505 D45 -3.13558 0.00000 -0.00006 -0.00001 -0.00007 -3.13565 D46 0.01245 0.00000 -0.00018 -0.00007 -0.00025 0.01220 D47 0.00569 0.00000 -0.00012 -0.00004 -0.00016 0.00553 D48 -3.12947 0.00000 -0.00024 -0.00010 -0.00034 -3.12981 D49 3.13564 0.00000 0.00006 0.00002 0.00008 3.13572 D50 -0.00285 0.00000 0.00003 0.00002 0.00005 -0.00280 D51 -0.00564 0.00000 0.00012 0.00005 0.00017 -0.00547 D52 3.13905 0.00000 0.00009 0.00005 0.00014 3.13919 D53 -0.00217 0.00000 0.00006 0.00000 0.00006 -0.00211 D54 -3.14057 0.00000 0.00000 -0.00002 -0.00002 -3.14059 D55 3.13303 0.00000 0.00018 0.00006 0.00024 3.13327 D56 -0.00538 0.00000 0.00012 0.00004 0.00017 -0.00521 D57 -0.00159 0.00000 0.00001 0.00003 0.00004 -0.00155 D58 -3.14020 0.00000 -0.00003 -0.00001 -0.00004 -3.14024 D59 3.13680 0.00000 0.00007 0.00005 0.00012 3.13692 D60 -0.00181 0.00000 0.00003 0.00001 0.00004 -0.00177 D61 0.00165 0.00000 -0.00002 -0.00001 -0.00003 0.00162 D62 -3.13928 0.00000 -0.00005 -0.00002 -0.00007 -3.13935 D63 3.14026 0.00000 0.00002 0.00002 0.00005 3.14030 D64 -0.00067 0.00000 -0.00001 0.00002 0.00001 -0.00066 D65 0.00204 0.00000 -0.00005 -0.00002 -0.00007 0.00197 D66 3.14052 0.00000 -0.00002 -0.00003 -0.00004 3.14047 D67 -3.14020 0.00000 -0.00002 -0.00002 -0.00004 -3.14024 D68 -0.00173 0.00000 0.00001 -0.00002 -0.00001 -0.00174 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004950 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-1.163748D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422071 0.860419 -0.042830 2 6 0 2.246786 1.047762 1.327465 3 6 0 1.315201 0.287125 2.055768 4 6 0 0.555501 -0.668530 1.355026 5 6 0 0.729060 -0.856841 -0.012823 6 6 0 1.663875 -0.094642 -0.720231 7 1 0 1.795601 -0.243550 -1.788489 8 1 0 0.129574 -1.600099 -0.532198 9 1 0 -0.183010 -1.265590 1.882359 10 6 0 1.182789 0.527517 3.501105 11 6 0 0.435349 -0.160386 4.379766 12 6 0 0.366298 0.151924 5.828851 13 6 0 1.039676 -0.526192 6.772593 14 6 0 1.036698 -0.285781 8.223973 15 6 0 0.217055 0.671828 8.850698 16 6 0 0.262736 0.859815 10.228782 17 6 0 1.125973 0.095485 11.020048 18 6 0 1.942228 -0.861097 10.416362 19 6 0 1.895214 -1.048004 9.035666 20 1 0 2.535181 -1.794935 8.571210 21 1 0 2.616329 -1.463560 11.019640 22 1 0 1.157886 0.244309 12.095949 23 1 0 -0.380459 1.604720 10.690267 24 1 0 -0.466522 1.271092 8.256188 25 1 0 1.675769 -1.350248 6.448324 26 1 0 -0.263785 0.995965 6.114698 27 1 0 -0.153070 -1.013631 4.037871 28 1 0 1.776017 1.359694 3.881217 29 1 0 2.842023 1.793751 1.849371 30 1 0 3.150634 1.461681 -0.580425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394106 0.000000 3 C 2.440890 1.406003 0.000000 4 C 2.788507 2.409743 1.407643 0.000000 5 C 2.411674 2.779816 2.435424 1.391616 0.000000 6 C 1.394947 2.416182 2.823738 2.421679 1.398303 7 H 2.158364 3.402973 3.910335 3.405899 2.160238 8 H 3.398407 3.866794 3.415391 2.147289 1.086998 9 H 3.874625 3.400502 2.164631 1.086260 2.142583 10 C 3.769101 2.475370 1.471162 2.535680 3.803946 11 C 4.954641 3.749329 2.524950 3.069479 4.457147 12 C 6.261374 4.959963 3.892923 4.552367 5.939222 13 C 7.091100 5.795159 4.794354 5.441022 6.800565 14 C 8.460087 7.127726 6.201011 6.896411 8.262298 15 C 9.164743 7.801293 6.893838 7.622087 9.008940 16 C 10.496130 9.121690 8.260376 9.009167 10.394943 17 C 11.164778 9.803531 8.968324 9.711941 11.081006 18 C 10.610776 9.292177 8.462335 9.168855 10.499510 19 C 9.291865 7.995761 7.130074 7.805835 9.125328 20 H 9.014732 7.786908 6.947971 7.567115 8.822002 21 H 11.305612 10.019060 9.225445 9.913821 11.209154 22 H 12.219972 10.853179 10.041505 10.796461 12.166298 23 H 11.117893 9.740364 8.897522 9.653519 11.038409 24 H 8.796949 7.444402 6.525943 7.241043 8.621720 25 H 6.897760 5.683283 4.701653 5.259412 6.548750 26 H 6.719177 5.405853 4.412546 5.108449 6.478051 27 H 5.176441 4.165927 2.788640 2.796216 4.148597 28 H 4.008093 2.615449 2.166799 3.461934 4.601380 29 H 2.151254 1.087747 2.154927 3.396379 3.867560 30 H 1.086889 2.151352 3.420221 3.875369 3.400256 6 7 8 9 10 6 C 0.000000 7 H 1.086600 0.000000 8 H 2.157738 2.488803 0.000000 9 H 3.399350 4.293553 2.457578 0.000000 10 C 4.293973 5.380510 4.680122 2.775063 0.000000 11 C 5.246291 6.317007 5.127735 2.800158 1.343102 12 C 6.680941 7.760359 6.602163 4.229170 2.495221 13 C 7.531154 8.599037 7.439189 5.094709 3.439974 14 C 8.968204 10.041271 8.900609 6.531752 4.794610 15 C 9.709967 10.794538 9.654432 7.243714 5.437979 16 C 11.079489 12.164781 11.039366 8.624315 6.798423 17 C 11.754133 12.830509 11.718455 9.330772 7.531559 18 C 11.166407 12.221345 11.122176 8.803946 7.094067 19 C 9.805098 10.854465 9.745065 7.452258 5.798377 20 H 9.485834 10.501293 9.417905 7.239440 5.738355 21 H 11.857727 12.892253 11.817256 9.558525 7.908716 22 H 12.830643 13.907636 12.803490 10.411303 8.599545 23 H 11.716084 12.801200 11.682240 9.265901 7.435602 24 H 9.326303 10.407059 9.264707 6.865918 5.087627 25 H 7.277697 8.311692 7.154077 4.930543 3.529182 26 H 7.184814 8.260619 7.146712 4.799359 3.023721 27 H 5.175458 6.191674 4.616206 2.170394 2.108975 28 H 4.827110 5.892057 5.563216 3.837360 1.090378 29 H 3.399547 4.298793 4.954540 4.302497 2.661697 30 H 2.156882 2.490651 4.301584 4.961501 4.626442 11 12 13 14 15 11 C 0.000000 12 C 1.483965 0.000000 13 C 2.494924 1.343104 0.000000 14 C 3.892977 2.525398 1.471159 0.000000 15 C 4.552963 3.069876 2.535839 1.407698 0.000000 16 C 5.939831 4.457716 3.803931 2.435296 1.391596 17 C 6.681000 5.246791 4.293576 2.823361 2.421648 18 C 6.261164 4.955303 3.768795 2.440808 2.788797 19 C 4.959483 3.749810 2.475021 1.406015 2.410032 20 H 4.964800 4.001856 2.661065 2.154895 3.396578 21 H 7.109350 5.883598 4.626219 3.420256 3.875656 22 H 7.760497 6.317569 5.380127 3.909972 3.405817 23 H 6.603300 5.128512 4.680357 3.415397 2.147400 24 H 4.229556 2.799659 2.774872 2.164385 1.086203 25 H 2.689487 2.086859 1.090336 2.166664 3.462375 26 H 2.199073 1.091384 2.109218 2.789834 2.796779 27 H 1.091401 2.199061 3.023069 4.412342 5.112834 28 H 2.087243 2.690594 3.529705 4.702522 5.253501 29 H 4.001704 4.965991 5.733123 6.944005 7.560936 30 H 5.882803 7.109628 7.904091 9.221702 9.908373 16 17 18 19 20 16 C 0.000000 17 C 1.398384 0.000000 18 C 2.411933 1.394905 0.000000 19 C 2.779979 2.416003 1.394083 0.000000 20 H 3.867719 3.399465 2.151333 1.087742 0.000000 21 H 3.400431 2.156800 1.086884 2.151476 2.472085 22 H 2.160198 1.086615 2.158270 3.402802 4.298749 23 H 1.086993 2.157749 3.398552 3.866955 4.954696 24 H 2.142917 3.399560 3.874876 3.400528 4.302323 25 H 4.601403 4.826290 4.006944 2.614163 2.333020 26 H 4.149874 5.177330 5.178754 4.167870 4.653793 27 H 6.481518 7.184489 6.715556 5.401352 5.328067 28 H 6.544577 7.278989 6.904177 5.690304 5.702986 29 H 8.817000 9.483156 9.013944 7.785554 7.626004 30 H 11.204515 11.854818 11.304198 10.017176 9.733281 21 22 23 24 25 21 H 0.000000 22 H 2.490445 0.000000 23 H 4.301578 2.488607 0.000000 24 H 4.961750 4.293804 2.458345 0.000000 25 H 4.668450 5.891222 5.563632 3.837865 0.000000 26 H 6.196998 6.193667 4.617362 2.168589 3.062334 27 H 7.524434 8.260366 7.152751 4.807537 3.044379 28 H 7.722304 8.313122 7.146579 4.917032 3.734149 29 H 9.734210 10.499022 9.411778 7.229588 5.691681 30 H 11.975142 12.889667 11.811756 9.550176 7.712683 26 27 28 29 30 26 H 0.000000 27 H 2.892048 0.000000 28 H 3.046560 3.062448 0.000000 29 H 5.336246 4.652044 2.335203 0.000000 30 H 7.529928 6.194376 4.669713 2.471724 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586709 0.1442818 0.1441706 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8975029519 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000092 0.000079 0.000027 Rot= 1.000000 -0.000002 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101515720 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001874 0.000002432 -0.000000211 2 6 -0.000001965 0.000000563 0.000001016 3 6 -0.000000603 0.000001718 0.000001975 4 6 -0.000001968 0.000000651 0.000001056 5 6 0.000002438 0.000004319 -0.000005482 6 6 -0.000001704 0.000000657 0.000000521 7 1 -0.000001440 0.000003105 -0.000000222 8 1 -0.000001732 0.000000504 0.000002115 9 1 0.000000003 0.000000264 -0.000000487 10 6 -0.001056390 0.000847907 -0.000232842 11 6 0.001052574 -0.001712186 0.000414656 12 6 0.001060306 0.001728200 -0.000318336 13 6 -0.001058068 -0.000864501 0.000132564 14 6 0.000000988 -0.000002981 0.000000950 15 6 0.000000423 -0.000000287 -0.000000959 16 6 0.000000124 -0.000002151 0.000000457 17 6 0.000002695 -0.000003789 0.000000626 18 6 0.000000778 0.000000511 0.000000055 19 6 0.000000645 -0.000001617 0.000000199 20 1 0.000001832 -0.000000035 -0.000001401 21 1 0.000001782 -0.000002225 -0.000000962 22 1 0.000001106 -0.000001712 -0.000000196 23 1 0.000000362 -0.000002069 0.000000327 24 1 -0.000000206 -0.000001521 0.000001668 25 1 0.000001031 0.000000118 -0.000000340 26 1 0.000000477 -0.000001292 0.000002985 27 1 0.000001515 -0.000000548 0.000000042 28 1 -0.000000782 0.000000889 0.000000322 29 1 -0.000000839 0.000002113 -0.000000750 30 1 -0.000001508 0.000002963 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728200 RMS 0.000368140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425937 RMS 0.000167605 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-08 DEPred=-1.16D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.29D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00076 0.00159 0.00703 0.01725 0.01817 Eigenvalues --- 0.01973 0.02040 0.02061 0.02078 0.02092 Eigenvalues --- 0.02147 0.02163 0.02170 0.02232 0.02330 Eigenvalues --- 0.02364 0.02473 0.02509 0.02569 0.02604 Eigenvalues --- 0.02649 0.02716 0.02768 0.02825 0.02899 Eigenvalues --- 0.02946 0.11962 0.11984 0.12093 0.12500 Eigenvalues --- 0.13135 0.13243 0.13802 0.14228 0.14896 Eigenvalues --- 0.15124 0.15500 0.15853 0.15967 0.16032 Eigenvalues --- 0.16619 0.17242 0.19277 0.20543 0.20914 Eigenvalues --- 0.21986 0.22196 0.22328 0.22863 0.23346 Eigenvalues --- 0.23649 0.25027 0.33305 0.33743 0.33894 Eigenvalues --- 0.34803 0.34910 0.34996 0.35082 0.35107 Eigenvalues --- 0.35159 0.35184 0.35205 0.35214 0.35231 Eigenvalues --- 0.35326 0.35422 0.35477 0.35864 0.37865 Eigenvalues --- 0.38388 0.41736 0.42212 0.42478 0.42845 Eigenvalues --- 0.44832 0.45629 0.46498 0.47837 0.48837 Eigenvalues --- 0.48988 0.57602 0.590801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.30732809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28286 -0.30797 0.01737 0.00774 Iteration 1 RMS(Cart)= 0.00025251 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 0.00000 0.00000 0.00000 0.00000 2.63448 R2 2.63607 0.00000 0.00000 0.00000 0.00000 2.63607 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65696 0.00000 0.00000 0.00000 0.00000 2.65696 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66006 0.00000 0.00000 0.00000 0.00000 2.66006 R7 2.78009 0.00000 0.00000 0.00000 0.00000 2.78009 R8 2.62977 0.00000 0.00000 0.00000 0.00000 2.62978 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53809 0.00000 -0.00001 0.00000 0.00000 2.53809 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.80429 0.00000 0.00001 0.00000 0.00001 2.80430 R16 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R17 2.53810 0.00000 0.00000 0.00000 0.00000 2.53810 R18 2.06242 0.00000 0.00000 0.00000 0.00000 2.06241 R19 2.78009 0.00000 0.00000 0.00000 0.00000 2.78009 R20 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R21 2.66016 0.00000 0.00000 0.00000 0.00000 2.66017 R22 2.65698 0.00000 0.00000 0.00000 0.00000 2.65698 R23 2.62974 0.00000 0.00000 0.00000 0.00000 2.62973 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R25 2.64256 0.00000 0.00000 0.00000 0.00000 2.64257 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63599 0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A5 2.08859 0.00000 0.00000 -0.00001 -0.00001 2.08858 A6 2.07723 0.00000 0.00001 0.00000 0.00001 2.07723 A7 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A8 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A9 2.15488 0.00000 0.00000 0.00000 0.00000 2.15488 A10 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A11 2.09256 0.00000 -0.00001 0.00000 0.00000 2.09256 A12 2.08011 0.00000 0.00001 0.00000 0.00000 2.08011 A13 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A14 2.08678 0.00000 -0.00001 -0.00002 -0.00002 2.08676 A15 2.09404 0.00000 0.00000 0.00001 0.00002 2.09406 A16 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A17 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A18 2.09869 0.00000 0.00000 0.00000 0.00001 2.09869 A19 2.22574 0.00000 -0.00001 0.00000 -0.00001 2.22573 A20 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A21 2.05511 0.00000 0.00001 -0.00001 0.00001 2.05512 A22 2.16148 0.00000 -0.00001 0.00000 0.00000 2.16148 A23 2.08922 0.00001 -0.00001 0.00001 -0.00001 2.08921 A24 2.03236 0.00000 0.00002 -0.00001 0.00001 2.03236 A25 2.16103 0.00000 -0.00001 0.00000 -0.00001 2.16102 A26 2.03240 0.00000 0.00001 0.00001 0.00002 2.03241 A27 2.08964 0.00001 0.00000 0.00000 -0.00001 2.08963 A28 2.22646 0.00000 0.00000 0.00000 0.00000 2.22646 A29 2.05454 0.00000 0.00000 0.00000 0.00000 2.05455 A30 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A31 2.15504 0.00000 0.00000 0.00000 0.00000 2.15505 A32 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A33 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A34 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A35 2.09215 0.00000 0.00000 0.00001 0.00001 2.09216 A36 2.08076 0.00000 0.00000 -0.00001 -0.00001 2.08075 A37 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A38 2.08700 0.00000 0.00000 -0.00001 0.00000 2.08699 A39 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A40 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A41 2.09848 0.00000 -0.00001 0.00000 -0.00001 2.09847 A42 2.10047 0.00000 0.00001 0.00000 0.00001 2.10048 A43 2.09535 0.00000 0.00000 0.00000 0.00000 2.09536 A44 2.09768 0.00000 0.00000 0.00001 0.00000 2.09768 A45 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A46 2.11726 0.00000 0.00000 0.00000 0.00000 2.11726 A47 2.07716 0.00000 -0.00001 0.00000 0.00000 2.07716 A48 2.08876 0.00000 0.00001 0.00000 0.00000 2.08876 D1 0.00247 0.00000 0.00000 0.00000 0.00000 0.00248 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -3.14001 0.00000 0.00000 0.00000 0.00001 -3.14000 D4 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D5 0.00170 0.00000 0.00000 0.00000 0.00001 0.00170 D6 3.14000 0.00000 -0.00001 -0.00001 -0.00001 3.13999 D7 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D8 -0.00070 0.00000 -0.00001 -0.00001 -0.00001 -0.00071 D9 -0.00637 0.00000 0.00000 -0.00001 -0.00001 -0.00638 D10 3.13572 0.00000 -0.00001 0.00000 -0.00001 3.13571 D11 3.13852 0.00000 0.00000 -0.00001 -0.00001 3.13851 D12 -0.00258 0.00000 -0.00001 0.00000 0.00000 -0.00258 D13 0.00626 0.00000 0.00000 0.00001 0.00001 0.00628 D14 -3.12777 0.00000 0.00000 0.00002 0.00003 -3.12774 D15 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13585 D16 0.01330 0.00000 0.00000 0.00001 0.00002 0.01332 D17 -3.04178 0.00000 0.00009 0.00016 0.00025 -3.04153 D18 0.08959 0.00000 0.00010 0.00015 0.00024 0.08983 D19 0.10034 0.00000 0.00009 0.00017 0.00026 0.10060 D20 -3.05148 0.00000 0.00009 0.00016 0.00025 -3.05123 D21 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00230 D22 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D23 3.13179 0.00000 0.00000 -0.00002 -0.00002 3.13177 D24 -0.00611 0.00000 0.00000 -0.00002 -0.00001 -0.00612 D25 -0.00178 0.00000 0.00000 0.00000 -0.00001 -0.00179 D26 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D27 3.13610 0.00000 -0.00001 0.00000 -0.00001 3.13609 D28 -0.00221 0.00000 0.00000 0.00001 0.00001 -0.00220 D29 3.13742 0.00036 -0.00001 0.00001 0.00000 3.13741 D30 0.01386 -0.00036 0.00004 0.00000 0.00005 0.01391 D31 0.00631 0.00036 -0.00002 0.00003 0.00001 0.00632 D32 -3.11724 -0.00036 0.00004 0.00002 0.00006 -3.11718 D33 -1.75929 -0.00143 0.00000 0.00000 0.00000 -1.75929 D34 1.36560 -0.00072 -0.00003 0.00004 0.00000 1.36561 D35 1.36480 -0.00072 -0.00005 0.00001 -0.00005 1.36475 D36 -1.79349 -0.00002 -0.00009 0.00004 -0.00004 -1.79353 D37 3.13684 0.00036 -0.00001 0.00000 -0.00001 3.13683 D38 0.00485 0.00036 -0.00006 0.00000 -0.00006 0.00479 D39 0.01246 -0.00036 0.00002 -0.00004 -0.00001 0.01245 D40 -3.11953 -0.00036 -0.00002 -0.00004 -0.00006 -3.11960 D41 0.08398 0.00000 -0.00041 -0.00012 -0.00054 0.08345 D42 -3.05719 0.00000 -0.00039 -0.00012 -0.00051 -3.05770 D43 -3.06697 0.00000 -0.00037 -0.00011 -0.00048 -3.06745 D44 0.07505 0.00000 -0.00034 -0.00012 -0.00046 0.07459 D45 -3.13565 0.00000 0.00000 -0.00001 -0.00002 -3.13566 D46 0.01220 0.00000 -0.00004 -0.00001 -0.00005 0.01215 D47 0.00553 0.00000 -0.00003 -0.00001 -0.00004 0.00549 D48 -3.12981 0.00000 -0.00006 -0.00001 -0.00007 -3.12988 D49 3.13572 0.00000 0.00001 0.00001 0.00002 3.13574 D50 -0.00280 0.00000 0.00001 0.00001 0.00002 -0.00278 D51 -0.00547 0.00000 0.00003 0.00001 0.00004 -0.00543 D52 3.13919 0.00000 0.00003 0.00001 0.00004 3.13923 D53 -0.00211 0.00000 0.00001 0.00001 0.00001 -0.00209 D54 -3.14059 0.00000 -0.00001 0.00000 -0.00001 -3.14060 D55 3.13327 0.00000 0.00004 0.00000 0.00005 3.13332 D56 -0.00521 0.00000 0.00003 0.00000 0.00002 -0.00519 D57 -0.00155 0.00000 0.00001 0.00000 0.00001 -0.00154 D58 -3.14024 0.00000 -0.00001 -0.00001 -0.00001 -3.14025 D59 3.13692 0.00000 0.00002 0.00001 0.00003 3.13695 D60 -0.00177 0.00000 0.00001 0.00000 0.00001 -0.00176 D61 0.00162 0.00000 0.00000 0.00000 -0.00001 0.00161 D62 -3.13935 0.00000 -0.00001 0.00000 -0.00001 -3.13935 D63 3.14030 0.00000 0.00001 0.00000 0.00001 3.14032 D64 -0.00066 0.00000 0.00001 0.00001 0.00002 -0.00065 D65 0.00197 0.00000 -0.00002 0.00000 -0.00002 0.00195 D66 3.14047 0.00000 -0.00002 0.00000 -0.00002 3.14046 D67 -3.14024 0.00000 -0.00001 -0.00001 -0.00002 -3.14026 D68 -0.00174 0.00000 -0.00001 0.00000 -0.00002 -0.00176 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.661197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.406 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4712 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3431 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,12) 1.484 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3431 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0914 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4712 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0903 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4077 -DE/DX = 0.0 ! ! R22 R(14,19) 1.406 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.065 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7431 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1918 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3159 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6676 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0162 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8402 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4654 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9219 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.895 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4564 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5637 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9796 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3995 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3544 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2459 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5256 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7227 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7492 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.8438 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7033 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.4454 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.818 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.4477 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7275 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.567 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7167 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7142 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4749 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6666 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8585 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9087 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8716 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2187 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4493 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5761 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9743 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4178 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2341 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3479 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.055 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.188 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.757 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3099 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0127 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1417 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9518 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9092 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0991 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0971 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.909 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8517 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0399 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3649 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6635 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8237 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.1478 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3588 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.2079 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.6711 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.7622 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -174.2814 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 5.1331 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 5.7488 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -174.8367 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1314 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9197 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.4383 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.3499 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1021 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9141 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.6853 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1267 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.7607 -DE/DX = 0.0004 ! ! D30 D(3,10,11,27) 0.7943 -DE/DX = -0.0004 ! ! D31 D(28,10,11,12) 0.3616 -DE/DX = 0.0004 ! ! D32 D(28,10,11,27) -178.6048 -DE/DX = -0.0004 ! ! D33 D(10,11,12,13) -100.8 -DE/DX = -0.0014 ! ! D34 D(10,11,12,26) 78.2434 -DE/DX = -0.0007 ! ! D35 D(27,11,12,13) 78.1973 -DE/DX = -0.0007 ! ! D36 D(27,11,12,26) -102.7593 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.7275 -DE/DX = 0.0004 ! ! D38 D(11,12,13,25) 0.2778 -DE/DX = 0.0004 ! ! D39 D(26,12,13,14) 0.7138 -DE/DX = -0.0004 ! ! D40 D(26,12,13,25) -178.736 -DE/DX = -0.0004 ! ! D41 D(12,13,14,15) 4.8119 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -175.164 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -175.7244 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 4.2998 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6593 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.699 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.3167 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.325 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.6636 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.1604 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.3136 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.8624 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.1208 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9425 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.5232 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.2985 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0888 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9224 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.7322 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.1014 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0928 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.8714 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9262 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.038 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.1129 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9357 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9227 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01763055 RMS(Int)= 0.00369248 Iteration 2 RMS(Cart)= 0.00013222 RMS(Int)= 0.00369200 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00369200 Iteration 1 RMS(Cart)= 0.00893963 RMS(Int)= 0.00187365 Iteration 2 RMS(Cart)= 0.00453605 RMS(Int)= 0.00209452 Iteration 3 RMS(Cart)= 0.00230152 RMS(Int)= 0.00234593 Iteration 4 RMS(Cart)= 0.00116771 RMS(Int)= 0.00249857 Iteration 5 RMS(Cart)= 0.00059244 RMS(Int)= 0.00258119 Iteration 6 RMS(Cart)= 0.00030057 RMS(Int)= 0.00262430 Iteration 7 RMS(Cart)= 0.00015249 RMS(Int)= 0.00264647 Iteration 8 RMS(Cart)= 0.00007736 RMS(Int)= 0.00265778 Iteration 9 RMS(Cart)= 0.00003925 RMS(Int)= 0.00266354 Iteration 10 RMS(Cart)= 0.00001991 RMS(Int)= 0.00266647 Iteration 11 RMS(Cart)= 0.00001010 RMS(Int)= 0.00266795 Iteration 12 RMS(Cart)= 0.00000513 RMS(Int)= 0.00266871 Iteration 13 RMS(Cart)= 0.00000260 RMS(Int)= 0.00266909 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00266928 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00266938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456391 0.839418 -0.014178 2 6 0 2.264707 1.026595 1.353951 3 6 0 1.307617 0.282652 2.066319 4 6 0 0.539513 -0.655908 1.351737 5 6 0 0.729417 -0.844025 -0.013976 6 6 0 1.689467 -0.098649 -0.705397 7 1 0 1.833920 -0.247318 -1.772048 8 1 0 0.123010 -1.573890 -0.544223 9 1 0 -0.218381 -1.239587 1.866457 10 6 0 1.158741 0.521812 3.510265 11 6 0 0.385173 -0.153638 4.375923 12 6 0 0.316006 0.143958 5.828107 13 6 0 1.016811 -0.520890 6.761306 14 6 0 1.030279 -0.281391 8.212787 15 6 0 0.201093 0.659497 8.852200 16 6 0 0.263160 0.847569 10.229638 17 6 0 1.152816 0.099997 11.007604 18 6 0 1.978949 -0.839922 10.391277 19 6 0 1.915491 -1.026940 9.011245 20 1 0 2.563282 -1.760800 8.536875 21 1 0 2.673583 -1.429288 10.984161 22 1 0 1.197485 0.248829 12.083056 23 1 0 -0.387831 1.579378 10.701071 24 1 0 -0.502787 1.245511 8.268217 25 1 0 1.664636 -1.331733 6.427056 26 1 0 -0.314970 0.984245 6.122915 27 1 0 -0.202841 -1.003516 4.025054 28 1 0 1.762505 1.341224 3.901408 29 1 0 2.866873 1.759272 1.886682 30 1 0 3.204563 1.427538 -0.539290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394114 0.000000 3 C 2.440930 1.406038 0.000000 4 C 2.788574 2.409796 1.407660 0.000000 5 C 2.411726 2.779849 2.435435 1.391626 0.000000 6 C 1.394964 2.416193 2.823758 2.421721 1.398336 7 H 2.158373 3.402984 3.910361 3.405946 2.160278 8 H 3.398481 3.866841 3.415403 2.147285 1.087012 9 H 3.874720 3.400584 2.164677 1.086288 2.142619 10 C 3.769146 2.475411 1.471170 2.535687 3.803959 11 C 4.954704 3.749389 2.524979 3.069494 4.457168 12 C 6.260767 4.959291 3.892760 4.552761 5.939441 13 C 7.059038 5.761202 4.772122 5.432263 6.789069 14 C 8.424545 7.090718 6.178521 6.888768 8.251467 15 C 9.150486 7.785692 6.885825 7.622451 9.008261 16 C 10.475976 9.100333 8.249230 9.008548 10.392810 17 C 11.123206 9.761553 8.944490 9.704808 11.070034 18 C 10.550906 9.232487 8.427086 9.155278 10.480011 19 C 9.232233 7.935560 7.093415 7.790959 9.104660 20 H 8.938292 7.710585 6.900759 7.546034 8.793212 21 H 11.231992 9.946833 9.182837 9.896259 11.183976 22 H 12.176893 10.810069 10.017400 10.789471 12.155312 23 H 11.110971 9.731916 8.894660 9.657459 11.042343 24 H 8.804528 7.450774 6.532090 7.248412 8.630134 25 H 6.843264 5.626562 4.663660 5.242280 6.526820 26 H 6.735378 5.422135 4.425041 5.117067 6.488046 27 H 5.175260 4.164726 2.787894 2.796165 4.148289 28 H 4.008129 2.615480 2.166806 3.461945 4.601392 29 H 2.151255 1.087760 2.154985 3.396450 3.867606 30 H 1.086917 2.151382 3.420288 3.875464 3.400338 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157800 2.488888 0.000000 9 H 3.399420 4.293629 2.457577 0.000000 10 C 4.294001 5.380544 4.680127 2.775085 0.000000 11 C 5.246334 6.317055 5.127737 2.800175 1.343133 12 C 6.680713 7.760124 6.602640 4.230182 2.495069 13 C 7.508822 8.576750 7.434948 5.099194 3.417110 14 C 8.944380 10.017182 8.898254 6.538593 4.772353 15 C 9.702458 10.787172 9.658513 7.251419 5.428841 16 C 11.068182 12.153457 11.043513 8.633128 6.786616 17 C 11.726970 12.802501 11.717812 9.339980 7.509198 18 C 11.125172 12.178616 11.116132 8.812523 7.062251 19 C 9.763500 10.811747 9.737511 7.459667 5.764728 20 H 9.431112 10.444926 9.405116 7.245950 5.696478 21 H 11.806136 12.838339 11.808047 9.567234 7.871509 22 H 12.802629 13.878585 12.803320 10.421083 8.577224 23 H 11.714881 12.800456 11.690197 9.275003 7.430883 24 H 9.334800 10.416125 9.273605 6.873073 5.091417 25 H 7.238300 8.272238 7.143808 4.934907 3.492740 26 H 7.198351 8.274352 7.154482 4.803352 3.035063 27 H 5.174628 6.190849 4.616254 2.171523 2.108445 28 H 4.827133 5.892084 5.563225 3.837384 1.090394 29 H 3.399563 4.298802 4.954600 4.302599 2.661774 30 H 2.156931 2.490682 4.301693 4.961624 4.626513 11 12 13 14 15 11 C 0.000000 12 C 1.483977 0.000000 13 C 2.494774 1.343135 0.000000 14 C 3.892815 2.525432 1.471169 0.000000 15 C 4.553255 3.069873 2.535852 1.407717 0.000000 16 C 5.939973 4.457727 3.803944 2.435304 1.391603 17 C 6.680778 5.246844 4.293604 2.823380 2.421690 18 C 6.260638 4.955393 3.768843 2.440850 2.788868 19 C 4.958905 3.749896 2.475062 1.406051 2.410088 20 H 4.963935 4.001971 2.661126 2.154944 3.396645 21 H 7.108650 5.883720 4.626292 3.420326 3.875756 22 H 7.760267 6.317625 5.380161 3.909997 3.405860 23 H 6.603664 5.128507 4.680373 3.415413 2.147402 24 H 4.230372 2.799639 2.774912 2.164439 1.086230 25 H 2.689253 2.086914 1.090352 2.166671 3.462409 26 H 2.199309 1.091386 2.108701 2.789103 2.796566 27 H 1.091404 2.199296 3.034396 4.424835 5.121534 28 H 2.087300 2.690349 3.493214 4.664443 5.235752 29 H 4.001797 4.964977 5.690679 6.896157 7.538854 30 H 5.882890 7.108804 7.866469 9.178606 9.889934 16 17 18 19 20 16 C 0.000000 17 C 1.398422 0.000000 18 C 2.411987 1.394920 0.000000 19 C 2.780011 2.416010 1.394091 0.000000 20 H 3.867763 3.399482 2.151341 1.087755 0.000000 21 H 3.400517 2.156847 1.086913 2.151507 2.472099 22 H 2.160235 1.086621 2.158282 3.402814 4.298768 23 H 1.087006 2.157805 3.398621 3.867000 4.954755 24 H 2.142943 3.399627 3.874975 3.400616 4.302425 25 H 4.601426 4.826306 4.006959 2.614165 2.333023 26 H 4.149468 5.176531 5.177699 4.166806 4.652613 27 H 6.491574 7.198024 6.731699 5.417563 5.346162 28 H 6.522133 7.239502 6.850011 5.634007 5.634834 29 H 8.787231 9.427746 8.937133 7.708923 7.530480 30 H 11.178462 11.802660 11.230352 9.944792 9.641240 21 22 23 24 25 21 H 0.000000 22 H 2.490484 0.000000 23 H 4.301681 2.488669 0.000000 24 H 4.961877 4.293868 2.458345 0.000000 25 H 4.668479 5.891243 5.563667 3.837941 0.000000 26 H 6.195829 6.192871 4.617251 2.169299 3.061878 27 H 7.542166 8.274098 7.160640 4.811708 3.060198 28 H 7.659712 8.273569 7.135550 4.920339 3.678746 29 H 9.642012 10.441951 9.397814 7.234815 5.622693 30 H 11.884162 12.835160 11.801443 9.557707 7.649505 26 27 28 29 30 26 H 0.000000 27 H 2.892195 0.000000 28 H 3.062422 3.061973 0.000000 29 H 5.354480 4.650675 2.335275 0.000000 30 H 7.547754 6.193033 4.669773 2.471725 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3276869 0.1452071 0.1446647 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.3814096398 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002694 -0.003239 -0.000111 Rot= 1.000000 0.000167 -0.000002 0.000008 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101302315 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001350 -0.000016480 -0.000010149 2 6 -0.000034909 0.000002215 0.000038153 3 6 -0.000103388 0.000056295 -0.000107223 4 6 0.000022447 0.000001279 0.000012467 5 6 0.000034661 -0.000000035 -0.000014357 6 6 -0.000024963 -0.000013325 0.000014441 7 1 -0.000006288 0.000004783 0.000003294 8 1 0.000006223 0.000008721 0.000001976 9 1 -0.000002782 0.000030750 -0.000008089 10 6 -0.001123740 0.000994480 -0.000089006 11 6 0.002193300 -0.003470846 0.000550039 12 6 0.002217902 0.003477913 -0.000346821 13 6 -0.001139969 -0.000993506 -0.000014798 14 6 -0.000117669 -0.000031062 0.000084120 15 6 0.000027680 -0.000021814 -0.000004692 16 6 0.000023794 -0.000010475 0.000017921 17 6 -0.000007009 -0.000008771 -0.000010035 18 6 0.000007092 0.000031920 0.000008006 19 6 -0.000024382 0.000018986 -0.000043385 20 1 -0.000016346 -0.000012045 0.000006145 21 1 -0.000008967 0.000011341 -0.000014055 22 1 -0.000003366 -0.000004948 -0.000004266 23 1 0.000008602 -0.000006732 -0.000001542 24 1 -0.000013360 -0.000033481 0.000017960 25 1 -0.000101911 -0.000056542 0.000006946 26 1 -0.000842861 -0.000606360 0.000133439 27 1 -0.000832340 0.000606153 -0.000223040 28 1 -0.000103756 0.000045152 -0.000009016 29 1 -0.000017616 0.000004024 -0.000003760 30 1 -0.000014731 -0.000007587 0.000009326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477913 RMS 0.000676087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919971 RMS 0.000255361 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00076 0.00159 0.00702 0.01725 0.01817 Eigenvalues --- 0.01973 0.02040 0.02061 0.02078 0.02092 Eigenvalues --- 0.02147 0.02163 0.02170 0.02232 0.02330 Eigenvalues --- 0.02364 0.02473 0.02509 0.02569 0.02603 Eigenvalues --- 0.02649 0.02717 0.02768 0.02824 0.02899 Eigenvalues --- 0.02946 0.11963 0.11981 0.12093 0.12502 Eigenvalues --- 0.13133 0.13242 0.13800 0.14224 0.14897 Eigenvalues --- 0.15124 0.15500 0.15854 0.15967 0.16032 Eigenvalues --- 0.16620 0.17240 0.19277 0.20542 0.20914 Eigenvalues --- 0.21986 0.22196 0.22327 0.22863 0.23347 Eigenvalues --- 0.23650 0.25027 0.33306 0.33744 0.33895 Eigenvalues --- 0.34803 0.34910 0.34996 0.35082 0.35107 Eigenvalues --- 0.35159 0.35184 0.35205 0.35214 0.35231 Eigenvalues --- 0.35326 0.35422 0.35478 0.35864 0.37869 Eigenvalues --- 0.38388 0.41736 0.42212 0.42478 0.42846 Eigenvalues --- 0.44832 0.45629 0.46499 0.47837 0.48837 Eigenvalues --- 0.48988 0.57603 0.590801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.67634445D-04 EMin= 7.59628441D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04025671 RMS(Int)= 0.00052246 Iteration 2 RMS(Cart)= 0.00159132 RMS(Int)= 0.00013639 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013639 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000719 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000766 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000791 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00001 0.00000 0.00005 0.00005 2.63454 R2 2.63610 -0.00001 0.00000 -0.00016 -0.00016 2.63594 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65703 -0.00006 0.00000 -0.00018 -0.00018 2.65684 R5 2.05557 -0.00001 0.00000 -0.00004 -0.00004 2.05553 R6 2.66009 -0.00003 0.00000 -0.00015 -0.00015 2.65995 R7 2.78011 0.00004 0.00000 0.00072 0.00072 2.78083 R8 2.62979 -0.00001 0.00000 -0.00010 -0.00010 2.62969 R9 2.05279 -0.00002 0.00000 -0.00006 -0.00006 2.05273 R10 2.64247 -0.00005 0.00000 0.00000 0.00000 2.64247 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05339 0.00000 0.00000 -0.00002 -0.00002 2.05337 R13 2.53815 -0.00013 0.00000 -0.00085 -0.00085 2.53730 R14 2.06055 -0.00003 0.00000 -0.00025 -0.00025 2.06030 R15 2.80431 0.00019 0.00000 0.00128 0.00128 2.80559 R16 2.06245 0.00005 0.00000 0.00036 0.00036 2.06281 R17 2.53816 -0.00014 0.00000 -0.00098 -0.00098 2.53718 R18 2.06242 0.00006 0.00000 0.00042 0.00042 2.06284 R19 2.78011 0.00005 0.00000 0.00068 0.00068 2.78079 R20 2.06047 -0.00002 0.00000 -0.00024 -0.00024 2.06023 R21 2.66020 -0.00003 0.00000 -0.00016 -0.00016 2.66004 R22 2.65705 -0.00006 0.00000 -0.00018 -0.00018 2.65687 R23 2.62975 0.00000 0.00000 -0.00005 -0.00005 2.62970 R24 2.05268 -0.00002 0.00000 -0.00003 -0.00003 2.05265 R25 2.64263 -0.00004 0.00000 -0.00004 -0.00004 2.64260 R26 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05412 R27 2.63602 -0.00003 0.00000 -0.00012 -0.00012 2.63590 R28 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R29 2.63445 0.00000 0.00000 0.00003 0.00003 2.63449 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 A1 2.09551 0.00001 0.00000 -0.00008 -0.00009 2.09543 A2 2.08991 -0.00001 0.00000 0.00010 0.00010 2.09001 A3 2.09776 -0.00001 0.00000 -0.00002 -0.00002 2.09774 A4 2.11737 -0.00001 0.00000 0.00012 0.00012 2.11748 A5 2.08856 0.00001 0.00000 -0.00001 -0.00001 2.08856 A6 2.07725 0.00000 0.00000 -0.00011 -0.00011 2.07715 A7 2.05671 0.00000 0.00000 -0.00009 -0.00009 2.05662 A8 2.07161 0.00001 0.00000 -0.00056 -0.00056 2.07106 A9 2.15486 -0.00002 0.00000 0.00065 0.00065 2.15551 A10 2.11047 0.00001 0.00000 0.00009 0.00009 2.11056 A11 2.09257 -0.00001 0.00000 0.00028 0.00028 2.09285 A12 2.08012 0.00000 0.00000 -0.00036 -0.00036 2.07976 A13 2.10237 -0.00001 0.00000 -0.00004 -0.00004 2.10232 A14 2.08674 0.00001 0.00000 0.00020 0.00020 2.08694 A15 2.09407 0.00000 0.00000 -0.00016 -0.00016 2.09392 A16 2.08393 -0.00001 0.00000 0.00002 0.00002 2.08394 A17 2.10056 0.00001 0.00000 -0.00002 -0.00002 2.10054 A18 2.09870 0.00000 0.00000 0.00001 0.00001 2.09870 A19 2.22573 -0.00009 0.00000 0.00137 0.00137 2.22711 A20 2.00227 0.00007 0.00000 -0.00017 -0.00017 2.00210 A21 2.05514 0.00002 0.00000 -0.00121 -0.00121 2.05393 A22 2.16120 -0.00004 0.00000 0.00132 0.00064 2.16184 A23 2.08829 0.00004 0.00000 0.00311 0.00242 2.09071 A24 2.03269 0.00005 0.00000 -0.00156 -0.00224 2.03045 A25 2.16075 -0.00007 0.00000 0.00188 0.00122 2.16196 A26 2.03273 0.00005 0.00000 -0.00220 -0.00286 2.02987 A27 2.08873 0.00007 0.00000 0.00310 0.00244 2.09117 A28 2.22646 0.00000 0.00000 0.00132 0.00132 2.22778 A29 2.05457 -0.00001 0.00000 -0.00098 -0.00098 2.05358 A30 2.00212 0.00001 0.00000 -0.00034 -0.00034 2.00178 A31 2.15503 0.00006 0.00000 0.00077 0.00077 2.15580 A32 2.07113 -0.00005 0.00000 -0.00071 -0.00071 2.07042 A33 2.05703 -0.00001 0.00000 -0.00006 -0.00006 2.05697 A34 2.11024 0.00001 0.00000 0.00006 0.00006 2.11029 A35 2.09218 0.00000 0.00000 0.00018 0.00018 2.09236 A36 2.08075 -0.00001 0.00000 -0.00022 -0.00023 2.08053 A37 2.10224 0.00000 0.00000 -0.00002 -0.00002 2.10222 A38 2.08697 0.00000 0.00000 0.00002 0.00002 2.08699 A39 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.08425 -0.00001 0.00000 0.00001 0.00001 2.08426 A41 2.09848 0.00001 0.00000 0.00005 0.00005 2.09852 A42 2.10046 0.00001 0.00000 -0.00006 -0.00006 2.10040 A43 2.09534 0.00001 0.00000 -0.00009 -0.00009 2.09524 A44 2.09769 0.00000 0.00000 0.00002 0.00002 2.09772 A45 2.09015 -0.00001 0.00000 0.00007 0.00007 2.09022 A46 2.11726 0.00001 0.00000 0.00012 0.00011 2.11738 A47 2.07717 0.00000 0.00000 0.00005 0.00005 2.07723 A48 2.08875 0.00000 0.00000 -0.00017 -0.00017 2.08858 D1 0.00248 0.00000 0.00000 -0.00083 -0.00083 0.00165 D2 3.14075 0.00000 0.00000 0.00016 0.00016 3.14091 D3 -3.14000 0.00000 0.00000 -0.00051 -0.00051 -3.14051 D4 -0.00173 0.00000 0.00000 0.00048 0.00048 -0.00125 D5 0.00170 0.00000 0.00000 -0.00051 -0.00051 0.00119 D6 3.13999 0.00000 0.00000 0.00060 0.00060 3.14059 D7 -3.13900 0.00000 0.00000 -0.00083 -0.00083 -3.13983 D8 -0.00071 0.00000 0.00000 0.00028 0.00028 -0.00043 D9 -0.00638 -0.00001 0.00000 0.00194 0.00194 -0.00444 D10 3.13571 -0.00001 0.00000 0.00257 0.00257 3.13829 D11 3.13851 -0.00001 0.00000 0.00096 0.00096 3.13946 D12 -0.00258 -0.00001 0.00000 0.00159 0.00159 -0.00099 D13 0.00628 0.00001 0.00000 -0.00177 -0.00177 0.00451 D14 -3.12774 0.00001 0.00000 -0.00429 -0.00429 -3.13203 D15 -3.13585 0.00002 0.00000 -0.00244 -0.00244 -3.13828 D16 0.01332 0.00002 0.00000 -0.00496 -0.00496 0.00836 D17 -3.04153 -0.00006 0.00000 -0.02913 -0.02913 -3.07066 D18 0.08983 0.00005 0.00000 -0.02974 -0.02974 0.06009 D19 0.10060 -0.00007 0.00000 -0.02845 -0.02845 0.07214 D20 -3.05123 0.00005 0.00000 -0.02906 -0.02906 -3.08029 D21 -0.00230 -0.00001 0.00000 0.00049 0.00049 -0.00180 D22 -3.14019 0.00000 0.00000 -0.00047 -0.00047 -3.14067 D23 3.13177 -0.00001 0.00000 0.00300 0.00300 3.13477 D24 -0.00612 0.00000 0.00000 0.00203 0.00203 -0.00409 D25 -0.00179 0.00000 0.00000 0.00067 0.00067 -0.00112 D26 -3.14008 0.00000 0.00000 -0.00044 -0.00044 -3.14052 D27 3.13609 0.00000 0.00000 0.00164 0.00164 3.13773 D28 -0.00220 0.00000 0.00000 0.00054 0.00054 -0.00167 D29 3.12148 0.00080 0.00000 0.03473 0.03480 -3.12691 D30 0.02984 -0.00067 0.00000 -0.03635 -0.03642 -0.00658 D31 -0.00961 0.00069 0.00000 0.03535 0.03542 0.02581 D32 -3.10125 -0.00078 0.00000 -0.03573 -0.03580 -3.13705 D33 -1.69646 -0.00192 0.00000 0.00000 0.00000 -1.69646 D34 1.39750 -0.00049 0.00000 0.06810 0.06805 1.46555 D35 1.39664 -0.00049 0.00000 0.06913 0.06909 1.46573 D36 -1.79258 0.00094 0.00000 0.13723 0.13713 -1.65545 D37 3.12090 0.00081 0.00000 0.03318 0.03325 -3.12904 D38 -0.01115 0.00070 0.00000 0.03394 0.03401 0.02286 D39 0.02838 -0.00066 0.00000 -0.03685 -0.03692 -0.00854 D40 -3.10366 -0.00077 0.00000 -0.03609 -0.03616 -3.13982 D41 0.08345 -0.00004 0.00000 -0.03142 -0.03142 0.05202 D42 -3.05770 -0.00004 0.00000 -0.03186 -0.03186 -3.08956 D43 -3.06745 0.00007 0.00000 -0.03217 -0.03217 -3.09962 D44 0.07459 0.00007 0.00000 -0.03261 -0.03261 0.04198 D45 -3.13566 0.00001 0.00000 -0.00251 -0.00251 -3.13817 D46 0.01215 0.00002 0.00000 -0.00523 -0.00523 0.00692 D47 0.00549 0.00001 0.00000 -0.00207 -0.00207 0.00341 D48 -3.12988 0.00002 0.00000 -0.00479 -0.00479 -3.13468 D49 3.13574 -0.00001 0.00000 0.00250 0.00250 3.13824 D50 -0.00278 -0.00001 0.00000 0.00124 0.00124 -0.00154 D51 -0.00543 -0.00001 0.00000 0.00209 0.00209 -0.00335 D52 3.13923 -0.00001 0.00000 0.00083 0.00083 3.14006 D53 -0.00209 0.00000 0.00000 0.00079 0.00079 -0.00130 D54 -3.14060 0.00000 0.00000 -0.00054 -0.00054 -3.14114 D55 3.13332 -0.00001 0.00000 0.00349 0.00349 3.13681 D56 -0.00519 -0.00001 0.00000 0.00216 0.00216 -0.00302 D57 -0.00154 0.00000 0.00000 0.00055 0.00055 -0.00099 D58 -3.14025 0.00000 0.00000 -0.00062 -0.00062 -3.14087 D59 3.13695 0.00000 0.00000 0.00189 0.00189 3.13884 D60 -0.00176 0.00000 0.00000 0.00072 0.00072 -0.00104 D61 0.00161 0.00000 0.00000 -0.00055 -0.00055 0.00106 D62 -3.13935 0.00000 0.00000 -0.00098 -0.00098 -3.14033 D63 3.14032 -0.00001 0.00000 0.00062 0.00062 3.14094 D64 -0.00065 0.00000 0.00000 0.00019 0.00019 -0.00046 D65 0.00195 0.00001 0.00000 -0.00080 -0.00080 0.00115 D66 3.14046 0.00001 0.00000 0.00046 0.00046 3.14092 D67 -3.14026 0.00000 0.00000 -0.00037 -0.00037 -3.14064 D68 -0.00176 0.00000 0.00000 0.00089 0.00089 -0.00087 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.138491 0.001800 NO RMS Displacement 0.039179 0.001200 NO Predicted change in Energy=-1.397839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425497 0.852614 -0.043531 2 6 0 2.263198 1.027145 1.330086 3 6 0 1.326653 0.271625 2.057236 4 6 0 0.550037 -0.667160 1.352368 5 6 0 0.710635 -0.842895 -0.018692 6 6 0 1.649560 -0.084889 -0.725222 7 1 0 1.771464 -0.224169 -1.795937 8 1 0 0.098519 -1.573528 -0.541234 9 1 0 -0.190020 -1.262706 1.879242 10 6 0 1.206907 0.500830 3.505886 11 6 0 0.434290 -0.164449 4.379536 12 6 0 0.364493 0.150142 5.828797 13 6 0 1.064751 -0.501944 6.770624 14 6 0 1.048640 -0.270791 8.223795 15 6 0 0.212831 0.671856 8.851703 16 6 0 0.245133 0.848808 10.231604 17 6 0 1.111537 0.088650 11.023458 18 6 0 1.944971 -0.852082 10.418447 19 6 0 1.911247 -1.027855 9.035873 20 1 0 2.564324 -1.762773 8.570500 21 1 0 2.622395 -1.450518 11.022022 22 1 0 1.133443 0.229184 12.100724 23 1 0 -0.410106 1.582638 10.693893 24 1 0 -0.471146 1.270010 8.256512 25 1 0 1.737922 -1.294440 6.442938 26 1 0 -0.318695 0.951064 6.117562 27 1 0 -0.204960 -0.976891 4.029005 28 1 0 1.835049 1.303059 3.893877 29 1 0 2.872123 1.759579 1.855375 30 1 0 3.157985 1.449889 -0.580248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 C 2.440948 1.405942 0.000000 4 C 2.788476 2.409582 1.407583 0.000000 5 C 2.411664 2.779695 2.435387 1.391574 0.000000 6 C 1.394881 2.416084 2.823728 2.421646 1.398334 7 H 2.158274 3.402883 3.910321 3.405870 2.160274 8 H 3.398337 3.866674 3.415398 2.147347 1.086995 9 H 3.874605 3.400480 2.164752 1.086258 2.142329 10 C 3.769227 2.475250 1.471551 2.536399 3.804541 11 C 4.956092 3.750193 2.525777 3.070808 4.458819 12 C 6.263022 4.961110 3.894250 4.554210 5.941301 13 C 7.079490 5.777010 4.783621 5.445157 6.807089 14 C 8.456149 7.119200 6.196609 6.900886 8.269229 15 C 9.168083 7.804162 6.896779 7.625398 9.012557 16 C 10.503924 9.129152 8.265781 9.012878 10.399381 17 C 11.170872 9.806556 8.970668 9.716816 11.088623 18 C 10.610838 9.286068 8.459012 9.174629 10.509878 19 C 9.286345 7.982860 7.122625 7.811482 9.135690 20 H 9.003392 7.765173 6.934927 7.573583 8.834962 21 H 11.304408 10.010067 9.220201 9.920208 11.221470 22 H 12.228696 10.859085 10.045436 10.801433 12.174086 23 H 11.129504 9.753769 8.906567 9.656478 11.040777 24 H 8.800880 7.450571 6.531454 7.243111 8.622064 25 H 6.867087 5.639763 4.675050 5.264833 6.558344 26 H 6.745321 5.439842 4.433403 5.106900 6.475448 27 H 5.181886 4.170387 2.791506 2.798274 4.152122 28 H 4.006834 2.613898 2.166927 3.462989 4.601915 29 H 2.151257 1.087740 2.154816 3.396198 3.867432 30 H 1.086895 2.151449 3.420292 3.875344 3.400254 6 7 8 9 10 6 C 0.000000 7 H 1.086596 0.000000 8 H 2.157690 2.488733 0.000000 9 H 3.399197 4.293358 2.457350 0.000000 10 C 4.294331 5.380862 4.680883 2.776227 0.000000 11 C 5.248025 6.318866 5.129544 2.801321 1.342683 12 C 6.682948 7.762490 6.604473 4.231147 2.495708 13 C 7.530182 8.600150 7.452863 5.106744 3.418228 14 C 8.971096 10.045879 8.912104 6.539995 4.783212 15 C 9.713616 10.798353 9.658265 7.247070 5.440146 16 C 11.085858 12.171390 11.042792 8.626112 6.803043 17 C 11.762272 12.840181 11.727367 9.334715 7.529467 18 C 11.173952 12.231744 11.137525 8.811630 7.082274 19 C 9.810028 10.862485 9.762414 7.462429 5.780461 20 H 9.490128 10.509946 9.441383 7.253235 5.711112 21 H 11.866300 12.904576 11.836130 9.567412 7.893267 22 H 12.840168 13.918685 12.811711 10.414220 8.599444 23 H 11.722588 12.807017 11.681103 9.265123 7.446643 24 H 9.327631 10.407383 9.263399 6.867551 5.096661 25 H 7.270030 8.308169 7.179429 4.954321 3.482994 26 H 7.195201 8.268822 7.133526 4.783377 3.057945 27 H 5.180500 6.196999 4.618999 2.168731 2.109664 28 H 4.826684 5.891558 5.564216 3.839637 1.090262 29 H 3.399442 4.298696 4.954414 4.302499 2.661124 30 H 2.156828 2.490545 4.301500 4.961492 4.626435 11 12 13 14 15 11 C 0.000000 12 C 1.484653 0.000000 13 C 2.495734 1.342615 0.000000 14 C 3.894492 2.526116 1.471529 0.000000 15 C 4.555077 3.071343 2.536624 1.407632 0.000000 16 C 5.942152 4.459495 3.804561 2.435246 1.391576 17 C 6.683144 5.248462 4.293900 2.823342 2.421636 18 C 6.262862 4.956536 3.768818 2.440861 2.788796 19 C 4.960680 3.750396 2.474771 1.405954 2.409887 20 H 4.965467 4.001929 2.660444 2.154881 3.396471 21 H 7.110865 5.884711 4.626060 3.420312 3.875662 22 H 7.762764 6.319383 5.380449 3.909954 3.405822 23 H 6.605787 5.130420 4.681103 3.415337 2.147380 24 H 4.231836 2.801107 2.776088 2.164461 1.086216 25 H 2.689603 2.085737 1.090225 2.166661 3.463289 26 H 2.198202 1.091608 2.109892 2.792625 2.799286 27 H 1.091593 2.198575 3.058467 4.434677 5.113838 28 H 2.086042 2.689919 3.482394 4.673717 5.254526 29 H 4.002038 4.966546 5.704451 6.928511 7.563304 30 H 5.884221 7.111174 7.888384 9.215273 9.911657 16 17 18 19 20 16 C 0.000000 17 C 1.398402 0.000000 18 C 2.411926 1.394857 0.000000 19 C 2.779851 2.415908 1.394110 0.000000 20 H 3.867592 3.399317 2.151247 1.087744 0.000000 21 H 3.400446 2.156787 1.086891 2.151549 2.472010 22 H 2.160240 1.086615 2.158187 3.402710 4.298581 23 H 1.086994 2.157780 3.398547 3.866831 4.954575 24 H 2.142768 3.399483 3.874901 3.400498 4.302376 25 H 4.601731 4.825604 4.005398 2.612359 2.329977 26 H 4.153758 5.182387 5.183930 4.171967 4.657641 27 H 6.481359 7.196591 6.742607 5.435961 5.376963 28 H 6.549883 7.268368 6.872170 5.646157 5.639323 29 H 8.825633 9.483955 9.000365 7.762257 7.589111 30 H 11.213481 11.861151 11.302289 10.008164 9.716471 21 22 23 24 25 21 H 0.000000 22 H 2.490377 0.000000 23 H 4.301601 2.488685 0.000000 24 H 4.961785 4.293715 2.458107 0.000000 25 H 4.666332 5.890447 5.564371 3.839979 0.000000 26 H 6.202527 6.199036 4.620612 2.167966 3.062326 27 H 7.557814 8.270344 7.142410 4.794919 3.114917 28 H 7.681962 8.306491 7.166527 4.934796 3.640624 29 H 9.715683 10.503918 9.429939 7.238210 5.626649 30 H 11.971294 12.899455 11.826037 9.554647 7.672878 26 27 28 29 30 26 H 0.000000 27 H 2.844648 0.000000 28 H 3.115652 3.062363 0.000000 29 H 5.385282 4.656327 2.332257 0.000000 30 H 7.562856 6.200312 4.667924 2.471818 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3725823 0.1443269 0.1439707 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9029824473 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005461 -0.001446 0.000294 Rot= 1.000000 0.000068 -0.000005 -0.000020 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101436737 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007507 0.000009494 0.000002649 2 6 -0.000009279 0.000001453 0.000011819 3 6 0.000028920 -0.000000874 0.000052488 4 6 -0.000013484 -0.000016853 0.000040390 5 6 0.000029504 0.000030387 -0.000059716 6 6 -0.000008242 -0.000017926 -0.000002292 7 1 -0.000006470 -0.000001793 -0.000005919 8 1 -0.000005237 -0.000007115 0.000016085 9 1 0.000001374 -0.000005406 0.000014610 10 6 0.000204846 -0.000056200 -0.000158531 11 6 -0.000195380 0.000330556 0.000202726 12 6 -0.000166344 -0.000309657 -0.000262153 13 6 0.000194848 0.000053237 0.000187282 14 6 0.000040413 -0.000016077 -0.000034724 15 6 -0.000013788 -0.000003077 -0.000050214 16 6 0.000008091 -0.000007063 0.000027306 17 6 -0.000002686 -0.000000212 0.000009731 18 6 -0.000006078 0.000012097 -0.000001120 19 6 0.000003841 -0.000009068 0.000014942 20 1 0.000001935 0.000007121 -0.000013177 21 1 -0.000003415 -0.000001428 -0.000004930 22 1 -0.000005696 0.000005572 0.000001646 23 1 0.000003270 -0.000002772 0.000002372 24 1 0.000003308 0.000001039 -0.000003054 25 1 -0.000003237 -0.000026218 0.000000336 26 1 -0.000033848 -0.000013107 -0.000009049 27 1 -0.000030649 0.000010128 0.000019230 28 1 -0.000011435 0.000024106 -0.000006734 29 1 0.000003604 0.000007600 -0.000001491 30 1 -0.000001179 0.000002056 0.000009493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330556 RMS 0.000078282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194694 RMS 0.000042019 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-04 DEPred=-1.40D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 9.9379D-01 6.4293D-01 Trust test= 9.62D-01 RLast= 2.14D-01 DXMaxT set to 6.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00159 0.00730 0.01725 0.01817 Eigenvalues --- 0.01973 0.02040 0.02062 0.02080 0.02093 Eigenvalues --- 0.02147 0.02163 0.02170 0.02232 0.02330 Eigenvalues --- 0.02363 0.02474 0.02513 0.02569 0.02605 Eigenvalues --- 0.02652 0.02716 0.02770 0.02826 0.02898 Eigenvalues --- 0.02945 0.11958 0.11987 0.12091 0.12495 Eigenvalues --- 0.13136 0.13243 0.13802 0.14233 0.14895 Eigenvalues --- 0.15124 0.15502 0.15853 0.15967 0.16032 Eigenvalues --- 0.16618 0.17285 0.19283 0.20543 0.20914 Eigenvalues --- 0.21986 0.22197 0.22328 0.22863 0.23345 Eigenvalues --- 0.23653 0.25028 0.33311 0.33765 0.33895 Eigenvalues --- 0.34803 0.34911 0.34996 0.35082 0.35107 Eigenvalues --- 0.35159 0.35184 0.35205 0.35214 0.35231 Eigenvalues --- 0.35326 0.35422 0.35485 0.35869 0.37865 Eigenvalues --- 0.38388 0.41736 0.42212 0.42482 0.42845 Eigenvalues --- 0.44830 0.45629 0.46499 0.47837 0.48836 Eigenvalues --- 0.48988 0.57602 0.591201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57743065D-06 EMin= 7.61823022D-04 Quartic linear search produced a step of 0.00361. Iteration 1 RMS(Cart)= 0.00989719 RMS(Int)= 0.00002734 Iteration 2 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00001 0.00000 0.00002 0.00002 2.63456 R2 2.63594 0.00002 0.00000 0.00003 0.00002 2.63597 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.65684 -0.00001 0.00000 -0.00001 -0.00001 2.65684 R5 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 R6 2.65995 0.00000 0.00000 0.00005 0.00005 2.66000 R7 2.78083 -0.00007 0.00000 -0.00021 -0.00021 2.78062 R8 2.62969 0.00003 0.00000 0.00006 0.00005 2.62975 R9 2.05273 0.00001 0.00000 0.00000 0.00000 2.05273 R10 2.64247 -0.00002 0.00000 -0.00005 -0.00005 2.64241 R11 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R12 2.05337 0.00001 0.00000 0.00001 0.00001 2.05338 R13 2.53730 0.00015 0.00000 0.00026 0.00026 2.53757 R14 2.06030 0.00001 0.00000 0.00003 0.00003 2.06032 R15 2.80559 -0.00019 0.00000 -0.00074 -0.00073 2.80486 R16 2.06281 0.00000 0.00000 0.00006 0.00006 2.06287 R17 2.53718 0.00019 0.00000 0.00033 0.00033 2.53750 R18 2.06284 0.00001 0.00000 0.00006 0.00006 2.06290 R19 2.78079 -0.00005 0.00000 -0.00012 -0.00012 2.78067 R20 2.06023 0.00002 0.00000 0.00004 0.00004 2.06027 R21 2.66004 -0.00001 0.00000 0.00004 0.00004 2.66008 R22 2.65687 -0.00001 0.00000 0.00001 0.00001 2.65688 R23 2.62970 0.00003 0.00000 0.00002 0.00002 2.62972 R24 2.05265 0.00000 0.00000 -0.00002 -0.00002 2.05263 R25 2.64260 -0.00001 0.00000 -0.00001 -0.00001 2.64259 R26 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R27 2.63590 0.00001 0.00000 -0.00003 -0.00003 2.63587 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63449 0.00001 0.00000 0.00003 0.00003 2.63451 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09543 0.00001 0.00000 0.00005 0.00005 2.09548 A2 2.09001 -0.00001 0.00000 -0.00009 -0.00009 2.08993 A3 2.09774 0.00000 0.00000 0.00003 0.00003 2.09778 A4 2.11748 -0.00001 0.00000 0.00003 0.00003 2.11751 A5 2.08856 0.00000 0.00000 -0.00005 -0.00005 2.08850 A6 2.07715 0.00001 0.00000 0.00002 0.00002 2.07717 A7 2.05662 0.00001 0.00000 -0.00006 -0.00006 2.05656 A8 2.07106 0.00004 0.00000 0.00001 0.00000 2.07106 A9 2.15551 -0.00005 0.00000 0.00006 0.00006 2.15556 A10 2.11056 -0.00001 0.00000 0.00000 0.00000 2.11056 A11 2.09285 -0.00001 0.00000 0.00003 0.00003 2.09288 A12 2.07976 0.00001 0.00000 -0.00003 -0.00003 2.07974 A13 2.10232 0.00000 0.00000 0.00007 0.00007 2.10240 A14 2.08694 -0.00002 0.00000 -0.00025 -0.00025 2.08669 A15 2.09392 0.00002 0.00000 0.00018 0.00017 2.09409 A16 2.08394 -0.00001 0.00000 -0.00009 -0.00009 2.08385 A17 2.10054 0.00001 0.00000 0.00008 0.00008 2.10061 A18 2.09870 0.00000 0.00000 0.00001 0.00001 2.09872 A19 2.22711 -0.00008 0.00000 -0.00010 -0.00009 2.22701 A20 2.00210 0.00003 0.00000 0.00001 0.00000 2.00211 A21 2.05393 0.00005 0.00000 0.00010 0.00009 2.05402 A22 2.16184 0.00014 0.00000 0.00076 0.00076 2.16260 A23 2.09071 -0.00004 0.00001 -0.00019 -0.00018 2.09053 A24 2.03045 -0.00010 -0.00001 -0.00058 -0.00059 2.02986 A25 2.16196 0.00012 0.00000 0.00071 0.00072 2.16268 A26 2.02987 -0.00008 -0.00001 -0.00048 -0.00049 2.02938 A27 2.09117 -0.00004 0.00001 -0.00025 -0.00024 2.09093 A28 2.22778 -0.00006 0.00000 -0.00014 -0.00013 2.22765 A29 2.05358 0.00004 0.00000 0.00010 0.00010 2.05368 A30 2.00178 0.00003 0.00000 0.00004 0.00004 2.00182 A31 2.15580 -0.00006 0.00000 -0.00005 -0.00005 2.15575 A32 2.07042 0.00006 0.00000 0.00011 0.00011 2.07052 A33 2.05697 0.00001 0.00000 -0.00006 -0.00006 2.05691 A34 2.11029 0.00000 0.00000 0.00002 0.00002 2.11031 A35 2.09236 0.00000 0.00000 0.00008 0.00008 2.09244 A36 2.08053 0.00000 0.00000 -0.00010 -0.00010 2.08043 A37 2.10222 0.00000 0.00000 0.00004 0.00004 2.10227 A38 2.08699 0.00000 0.00000 -0.00005 -0.00005 2.08694 A39 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A40 2.08426 -0.00001 0.00000 -0.00007 -0.00007 2.08419 A41 2.09852 -0.00001 0.00000 -0.00006 -0.00006 2.09846 A42 2.10040 0.00001 0.00000 0.00013 0.00013 2.10053 A43 2.09524 0.00001 0.00000 0.00006 0.00006 2.09531 A44 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A45 2.09022 -0.00001 0.00000 -0.00006 -0.00006 2.09016 A46 2.11738 -0.00001 0.00000 0.00001 0.00001 2.11739 A47 2.07723 -0.00001 0.00000 -0.00010 -0.00010 2.07713 A48 2.08858 0.00002 0.00000 0.00009 0.00009 2.08867 D1 0.00165 0.00000 0.00000 -0.00017 -0.00017 0.00148 D2 3.14091 0.00000 0.00000 0.00007 0.00007 3.14099 D3 -3.14051 0.00000 0.00000 -0.00006 -0.00007 -3.14058 D4 -0.00125 0.00000 0.00000 0.00018 0.00018 -0.00107 D5 0.00119 0.00000 0.00000 -0.00015 -0.00016 0.00104 D6 3.14059 0.00000 0.00000 0.00001 0.00001 3.14061 D7 -3.13983 0.00000 0.00000 -0.00026 -0.00027 -3.14009 D8 -0.00043 0.00000 0.00000 -0.00010 -0.00009 -0.00052 D9 -0.00444 0.00000 0.00001 0.00055 0.00056 -0.00389 D10 3.13829 0.00000 0.00001 0.00042 0.00043 3.13872 D11 3.13946 0.00000 0.00000 0.00031 0.00031 3.13977 D12 -0.00099 0.00000 0.00001 0.00018 0.00019 -0.00080 D13 0.00451 0.00000 -0.00001 -0.00062 -0.00062 0.00389 D14 -3.13203 0.00000 -0.00002 -0.00118 -0.00119 -3.13322 D15 -3.13828 0.00000 -0.00001 -0.00048 -0.00049 -3.13878 D16 0.00836 0.00000 -0.00002 -0.00104 -0.00106 0.00730 D17 -3.07066 -0.00001 -0.00011 -0.00678 -0.00689 -3.07754 D18 0.06009 -0.00001 -0.00011 -0.00628 -0.00639 0.05371 D19 0.07214 -0.00001 -0.00010 -0.00691 -0.00702 0.06513 D20 -3.08029 -0.00001 -0.00010 -0.00641 -0.00652 -3.08681 D21 -0.00180 0.00000 0.00000 0.00031 0.00031 -0.00150 D22 -3.14067 0.00000 0.00000 -0.00013 -0.00013 -3.14080 D23 3.13477 0.00000 0.00001 0.00086 0.00087 3.13565 D24 -0.00409 0.00000 0.00001 0.00043 0.00043 -0.00365 D25 -0.00112 0.00000 0.00000 0.00009 0.00009 -0.00103 D26 -3.14052 0.00000 0.00000 -0.00008 -0.00008 -3.14060 D27 3.13773 0.00000 0.00001 0.00053 0.00053 3.13827 D28 -0.00167 0.00000 0.00000 0.00036 0.00036 -0.00131 D29 -3.12691 -0.00008 0.00013 -0.00092 -0.00080 -3.12770 D30 -0.00658 0.00001 -0.00013 -0.00125 -0.00138 -0.00796 D31 0.02581 -0.00008 0.00013 -0.00144 -0.00131 0.02450 D32 -3.13705 0.00001 -0.00013 -0.00176 -0.00189 -3.13894 D33 -1.69646 0.00017 0.00000 0.00000 0.00000 -1.69646 D34 1.46555 0.00009 0.00025 0.00092 0.00116 1.46671 D35 1.46573 0.00008 0.00025 0.00031 0.00056 1.46628 D36 -1.65545 0.00000 0.00050 0.00122 0.00172 -1.65373 D37 -3.12904 -0.00006 0.00012 -0.00046 -0.00034 -3.12938 D38 0.02286 -0.00007 0.00012 -0.00129 -0.00116 0.02170 D39 -0.00854 0.00002 -0.00013 -0.00141 -0.00154 -0.01009 D40 -3.13982 0.00001 -0.00013 -0.00223 -0.00237 3.14100 D41 0.05202 -0.00001 -0.00011 -0.01030 -0.01042 0.04161 D42 -3.08956 -0.00001 -0.00012 -0.00997 -0.01009 -3.09965 D43 -3.09962 -0.00001 -0.00012 -0.00950 -0.00962 -3.10924 D44 0.04198 -0.00001 -0.00012 -0.00917 -0.00929 0.03269 D45 -3.13817 0.00000 -0.00001 -0.00039 -0.00040 -3.13857 D46 0.00692 0.00000 -0.00002 -0.00128 -0.00130 0.00562 D47 0.00341 0.00000 -0.00001 -0.00072 -0.00073 0.00269 D48 -3.13468 0.00000 -0.00002 -0.00161 -0.00162 -3.13630 D49 3.13824 0.00000 0.00001 0.00046 0.00047 3.13871 D50 -0.00154 0.00000 0.00000 0.00037 0.00038 -0.00116 D51 -0.00335 0.00000 0.00001 0.00077 0.00078 -0.00257 D52 3.14006 0.00000 0.00000 0.00068 0.00069 3.14074 D53 -0.00130 0.00000 0.00000 0.00022 0.00022 -0.00108 D54 -3.14114 0.00000 0.00000 -0.00019 -0.00019 -3.14133 D55 3.13681 0.00000 0.00001 0.00110 0.00111 3.13793 D56 -0.00302 0.00000 0.00001 0.00069 0.00070 -0.00233 D57 -0.00099 0.00000 0.00000 0.00025 0.00025 -0.00074 D58 -3.14087 0.00000 0.00000 -0.00020 -0.00020 -3.14107 D59 3.13884 0.00000 0.00001 0.00066 0.00067 3.13951 D60 -0.00104 0.00000 0.00000 0.00021 0.00022 -0.00082 D61 0.00106 0.00000 0.00000 -0.00019 -0.00020 0.00087 D62 -3.14033 0.00000 0.00000 -0.00022 -0.00022 -3.14055 D63 3.14094 0.00000 0.00000 0.00025 0.00025 3.14120 D64 -0.00046 0.00000 0.00000 0.00023 0.00023 -0.00023 D65 0.00115 0.00000 0.00000 -0.00033 -0.00033 0.00082 D66 3.14092 0.00000 0.00000 -0.00024 -0.00023 3.14069 D67 -3.14064 0.00000 0.00000 -0.00030 -0.00030 -3.14094 D68 -0.00087 0.00000 0.00000 -0.00021 -0.00021 -0.00107 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.030555 0.001800 NO RMS Displacement 0.009899 0.001200 NO Predicted change in Energy=-7.882281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417636 0.860264 -0.045889 2 6 0 2.256050 1.034503 1.327858 3 6 0 1.326826 0.271961 2.057057 4 6 0 0.557271 -0.674128 1.354156 5 6 0 0.717150 -0.849494 -0.017064 6 6 0 1.648469 -0.084169 -0.725711 7 1 0 1.769834 -0.223286 -1.796516 8 1 0 0.110552 -1.585996 -0.537804 9 1 0 -0.176321 -1.276106 1.882758 10 6 0 1.207109 0.501671 3.505516 11 6 0 0.435649 -0.164538 4.379693 12 6 0 0.365654 0.149008 5.828774 13 6 0 1.066502 -0.502332 6.770926 14 6 0 1.049747 -0.270907 8.223983 15 6 0 0.221440 0.679513 8.850165 16 6 0 0.252329 0.856030 10.230167 17 6 0 1.109947 0.087901 11.023885 18 6 0 1.936227 -0.860159 10.420541 19 6 0 1.904011 -1.035476 9.037858 20 1 0 2.551636 -1.775986 8.573737 21 1 0 2.606957 -1.464716 11.025488 22 1 0 1.130826 0.228336 12.101186 23 1 0 -0.396895 1.596086 10.691007 24 1 0 -0.454977 1.284756 8.253525 25 1 0 1.740016 -1.294726 6.443619 26 1 0 -0.319461 0.948263 6.117719 27 1 0 -0.203300 -0.977287 4.029231 28 1 0 1.833731 1.305413 3.892876 29 1 0 2.859679 1.772444 1.851571 30 1 0 3.144382 1.463156 -0.584113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394149 0.000000 3 C 2.440973 1.405937 0.000000 4 C 2.788448 2.409556 1.407611 0.000000 5 C 2.411588 2.779654 2.435436 1.391603 0.000000 6 C 1.394894 2.416139 2.823841 2.421696 1.398305 7 H 2.158338 3.402962 3.910441 3.405921 2.160261 8 H 3.398353 3.866636 3.415352 2.147224 1.086998 9 H 3.874580 3.400479 2.164796 1.086257 2.142338 10 C 3.769143 2.475152 1.471439 2.536364 3.804508 11 C 4.956235 3.750367 2.525740 3.070561 4.458686 12 C 6.263240 4.961445 3.894203 4.553732 5.940907 13 C 7.081751 5.779608 4.784125 5.443365 6.805834 14 C 8.458218 7.121502 6.196971 6.899249 8.268025 15 C 9.164918 7.800689 6.894511 7.624649 9.011734 16 C 10.501709 9.126766 8.264104 9.012100 10.398588 17 C 11.173473 9.809309 8.971339 9.715442 11.087631 18 C 10.617804 9.293487 8.461733 9.172539 10.508561 19 C 9.293659 7.990797 7.125596 7.809197 9.134268 20 H 9.014750 7.777466 6.939839 7.570597 8.833210 21 H 11.314449 10.020641 9.224290 9.917706 11.219974 22 H 12.231379 10.861889 10.046136 10.800095 12.173119 23 H 11.124025 9.747925 8.903348 9.656142 11.040142 24 H 8.792745 7.441583 6.526621 7.243146 8.621575 25 H 6.871453 5.644697 4.676233 5.261812 6.556288 26 H 6.744590 5.439068 4.433578 5.108066 6.476269 27 H 5.181940 4.170505 2.791303 2.797570 4.151634 28 H 4.006616 2.613630 2.166843 3.463096 4.601958 29 H 2.151238 1.087749 2.154835 3.396206 3.867400 30 H 1.086887 2.151398 3.420269 3.875308 3.400199 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157772 2.488885 0.000000 9 H 3.399217 4.293367 2.457122 0.000000 10 C 4.294332 5.380870 4.680730 2.776277 0.000000 11 C 5.248098 6.318944 5.129133 2.800853 1.342822 12 C 6.682907 7.762433 6.603683 4.230334 2.495986 13 C 7.530810 8.600790 7.450215 5.102698 3.419166 14 C 8.971641 10.046451 8.909571 6.536421 4.783886 15 C 9.711695 10.796498 9.658094 7.247580 5.437687 16 C 11.084423 12.169998 11.042318 8.626065 6.801332 17 C 11.763189 12.841144 11.724904 9.331410 7.530373 18 C 11.176936 12.234777 11.133070 8.805090 7.085461 19 C 9.813132 10.865602 9.757708 7.455276 5.784056 20 H 9.495140 10.514953 9.434785 7.242985 5.716847 21 H 11.870774 12.909132 11.830319 9.558855 7.897862 22 H 12.841140 13.919713 12.809248 10.410968 8.600353 23 H 11.719565 12.804025 11.682009 9.267329 7.443242 24 H 9.323364 10.403235 9.265447 6.871851 5.091104 25 H 7.271390 8.309554 7.174974 4.947135 3.484750 26 H 7.195220 8.268784 7.134659 4.785729 3.058343 27 H 5.180364 6.196862 4.618099 2.167341 2.109704 28 H 4.826656 5.891535 5.564218 3.839939 1.090277 29 H 3.399473 4.298748 4.954384 4.302548 2.661087 30 H 2.156854 2.490661 4.301581 4.961459 4.626288 11 12 13 14 15 11 C 0.000000 12 C 1.484266 0.000000 13 C 2.496012 1.342789 0.000000 14 C 3.894483 2.526131 1.471466 0.000000 15 C 4.554496 3.071000 2.536557 1.407655 0.000000 16 C 5.941651 4.459259 3.804520 2.435290 1.391589 17 C 6.683091 5.248513 4.293941 2.823442 2.421675 18 C 6.263184 4.956757 3.768840 2.440888 2.788757 19 C 4.961162 3.750702 2.474802 1.405961 2.409867 20 H 4.966304 4.002367 2.660441 2.154823 3.396425 21 H 7.111373 5.885013 4.626065 3.420309 3.875621 22 H 7.762672 6.319410 5.380491 3.910054 3.405830 23 H 6.604969 5.129993 4.681017 3.415354 2.147357 24 H 4.230868 2.800496 2.776091 2.164522 1.086204 25 H 2.690444 2.085971 1.090247 2.166650 3.463402 26 H 2.197556 1.091641 2.109929 2.792392 2.798404 27 H 1.091623 2.197863 3.058574 4.434529 5.115349 28 H 2.086236 2.690766 3.484215 4.675243 5.250328 29 H 4.002402 4.967278 5.708778 6.932444 7.558778 30 H 5.884385 7.111500 7.891598 9.218298 9.907739 16 17 18 19 20 16 C 0.000000 17 C 1.398399 0.000000 18 C 2.411858 1.394841 0.000000 19 C 2.779829 2.415950 1.394125 0.000000 20 H 3.867568 3.399377 2.151314 1.087742 0.000000 21 H 3.400392 2.156771 1.086889 2.151523 2.472050 22 H 2.160201 1.086616 2.158254 3.402795 4.298709 23 H 1.086990 2.157778 3.398492 3.866806 4.954547 24 H 2.142710 3.399463 3.874852 3.400512 4.302372 25 H 4.601838 4.825711 4.005403 2.612314 2.329751 26 H 4.153033 5.182075 5.183898 4.172082 4.657978 27 H 6.482304 7.196141 6.740930 5.434197 5.374024 28 H 6.547063 7.270316 6.878271 5.652923 5.649855 29 H 8.822640 9.488446 9.011693 7.774345 7.607481 30 H 11.210764 11.864901 11.311933 10.018184 9.731886 21 22 23 24 25 21 H 0.000000 22 H 2.490485 0.000000 23 H 4.301571 2.488630 0.000000 24 H 4.961735 4.293634 2.457970 0.000000 25 H 4.666262 5.890577 5.564484 3.840245 0.000000 26 H 6.202628 6.198670 4.619592 2.166393 3.062459 27 H 7.555312 8.269818 7.144157 4.798421 3.115528 28 H 7.690620 8.308461 7.160640 4.924822 3.643597 29 H 9.731589 10.508464 9.421890 7.225635 5.634544 30 H 11.985161 12.903333 11.818910 9.544164 7.679009 26 27 28 29 30 26 H 0.000000 27 H 2.843065 0.000000 28 H 3.116683 3.062484 0.000000 29 H 5.383885 4.656722 2.331870 0.000000 30 H 7.561605 6.200458 4.667561 2.471694 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3738447 0.1442430 0.1440174 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8933269955 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000002 0.000494 0.000028 Rot= 1.000000 -0.000019 -0.000007 0.000026 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101437667 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001256 0.000002447 0.000002226 2 6 -0.000001184 0.000004501 0.000001652 3 6 -0.000007446 0.000000035 -0.000015558 4 6 0.000007633 0.000004593 0.000016129 5 6 -0.000005692 -0.000003855 -0.000001871 6 6 0.000001438 0.000004299 0.000000284 7 1 -0.000000396 -0.000000687 0.000001170 8 1 0.000001758 0.000002166 -0.000004115 9 1 -0.000000062 -0.000002458 0.000005663 10 6 0.000135725 -0.000117889 0.000027821 11 6 -0.000132907 0.000249531 -0.000059171 12 6 -0.000136156 -0.000253710 0.000039580 13 6 0.000131264 0.000127806 -0.000003516 14 6 0.000004905 -0.000010175 0.000007922 15 6 -0.000002030 -0.000004997 -0.000015784 16 6 0.000000786 -0.000002298 0.000000672 17 6 -0.000010448 0.000012123 -0.000001575 18 6 0.000007585 -0.000013626 -0.000003140 19 6 -0.000002592 0.000007796 -0.000000058 20 1 0.000002354 -0.000002090 -0.000000996 21 1 0.000001706 0.000001203 -0.000002563 22 1 0.000001236 -0.000005055 0.000000641 23 1 0.000000273 -0.000002813 0.000005453 24 1 0.000001287 0.000001869 -0.000005366 25 1 0.000001668 0.000000757 -0.000004694 26 1 0.000000074 -0.000002420 0.000008424 27 1 0.000001433 0.000001464 -0.000002859 28 1 -0.000000008 -0.000004229 0.000003534 29 1 0.000000238 0.000001328 -0.000000936 30 1 -0.000001190 0.000004383 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253710 RMS 0.000051287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186537 RMS 0.000022882 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.30D-07 DEPred=-7.88D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.47D-02 DXMaxT set to 6.43D-01 ITU= 0 1 0 Eigenvalues --- 0.00067 0.00142 0.00733 0.01725 0.01817 Eigenvalues --- 0.01972 0.02042 0.02064 0.02081 0.02093 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02328 Eigenvalues --- 0.02362 0.02475 0.02520 0.02569 0.02606 Eigenvalues --- 0.02654 0.02716 0.02769 0.02839 0.02918 Eigenvalues --- 0.02985 0.11966 0.11983 0.12086 0.12494 Eigenvalues --- 0.13133 0.13242 0.13877 0.14227 0.14896 Eigenvalues --- 0.15109 0.15521 0.15853 0.15967 0.16017 Eigenvalues --- 0.16598 0.16891 0.19315 0.20507 0.20969 Eigenvalues --- 0.22005 0.22182 0.22306 0.22841 0.23251 Eigenvalues --- 0.23449 0.25022 0.33406 0.33668 0.34060 Eigenvalues --- 0.34794 0.34905 0.34995 0.35081 0.35107 Eigenvalues --- 0.35162 0.35185 0.35206 0.35216 0.35229 Eigenvalues --- 0.35327 0.35421 0.35469 0.35851 0.38170 Eigenvalues --- 0.38425 0.41731 0.42120 0.42325 0.42846 Eigenvalues --- 0.44842 0.45629 0.46509 0.47847 0.48839 Eigenvalues --- 0.48988 0.57608 0.603211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.60044719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22981 -0.22981 Iteration 1 RMS(Cart)= 0.00434804 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 0.00000 -0.00001 0.00000 2.63456 R2 2.63597 0.00000 0.00001 -0.00001 0.00000 2.63597 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65684 0.00000 0.00000 0.00000 0.00000 2.65683 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66000 -0.00001 0.00001 -0.00002 -0.00001 2.65999 R7 2.78062 -0.00001 -0.00005 0.00004 -0.00001 2.78061 R8 2.62975 0.00000 0.00001 -0.00001 0.00001 2.62975 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64241 0.00000 -0.00001 0.00002 0.00001 2.64242 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 -0.00001 0.00000 2.05338 R13 2.53757 -0.00001 0.00006 -0.00007 -0.00001 2.53756 R14 2.06032 0.00000 0.00001 -0.00001 -0.00001 2.06032 R15 2.80486 0.00000 -0.00017 0.00010 -0.00006 2.80479 R16 2.06287 0.00000 0.00001 -0.00001 0.00000 2.06287 R17 2.53750 -0.00001 0.00008 -0.00007 0.00000 2.53750 R18 2.06290 0.00000 0.00001 -0.00001 0.00000 2.06291 R19 2.78067 -0.00002 -0.00003 0.00001 -0.00002 2.78065 R20 2.06027 0.00000 0.00001 -0.00001 0.00000 2.06027 R21 2.66008 -0.00001 0.00001 -0.00001 0.00000 2.66008 R22 2.65688 -0.00001 0.00000 -0.00003 -0.00003 2.65686 R23 2.62972 0.00000 0.00001 -0.00001 0.00000 2.62972 R24 2.05263 0.00000 -0.00001 0.00001 0.00000 2.05263 R25 2.64259 0.00000 0.00000 0.00000 0.00000 2.64259 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63587 0.00001 -0.00001 0.00002 0.00001 2.63588 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63451 0.00000 0.00001 -0.00001 0.00000 2.63451 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 A1 2.09548 0.00000 0.00001 -0.00002 0.00000 2.09548 A2 2.08993 0.00000 -0.00002 0.00001 -0.00001 2.08992 A3 2.09778 0.00000 0.00001 0.00001 0.00001 2.09779 A4 2.11751 -0.00001 0.00001 -0.00001 0.00000 2.11751 A5 2.08850 0.00000 -0.00001 0.00000 -0.00001 2.08849 A6 2.07717 0.00000 0.00001 0.00001 0.00001 2.07718 A7 2.05656 0.00001 -0.00001 0.00003 0.00002 2.05658 A8 2.07106 0.00001 0.00000 0.00000 0.00000 2.07106 A9 2.15556 -0.00002 0.00001 -0.00003 -0.00001 2.15555 A10 2.11056 0.00000 0.00000 -0.00001 -0.00001 2.11055 A11 2.09288 0.00000 0.00001 0.00001 0.00002 2.09290 A12 2.07974 0.00001 -0.00001 0.00000 -0.00001 2.07973 A13 2.10240 0.00000 0.00002 -0.00002 -0.00001 2.10239 A14 2.08669 0.00001 -0.00006 0.00007 0.00002 2.08671 A15 2.09409 0.00000 0.00004 -0.00005 -0.00001 2.09408 A16 2.08385 0.00000 -0.00002 0.00003 0.00001 2.08386 A17 2.10061 0.00000 0.00002 0.00000 0.00001 2.10063 A18 2.09872 0.00000 0.00000 -0.00002 -0.00002 2.09870 A19 2.22701 -0.00002 -0.00002 0.00001 -0.00001 2.22700 A20 2.00211 0.00002 0.00000 0.00002 0.00002 2.00213 A21 2.05402 0.00001 0.00002 -0.00003 -0.00001 2.05401 A22 2.16260 0.00002 0.00017 -0.00002 0.00016 2.16275 A23 2.09053 -0.00001 -0.00004 0.00001 -0.00004 2.09050 A24 2.02986 -0.00001 -0.00014 0.00001 -0.00013 2.02973 A25 2.16268 0.00002 0.00016 0.00000 0.00017 2.16284 A26 2.02938 0.00000 -0.00011 0.00003 -0.00009 2.02929 A27 2.09093 -0.00001 -0.00006 -0.00003 -0.00009 2.09084 A28 2.22765 -0.00002 -0.00003 0.00000 -0.00003 2.22762 A29 2.05368 0.00001 0.00002 -0.00002 0.00000 2.05369 A30 2.00182 0.00001 0.00001 0.00002 0.00003 2.00185 A31 2.15575 -0.00003 -0.00001 -0.00005 -0.00006 2.15570 A32 2.07052 0.00002 0.00002 0.00001 0.00004 2.07056 A33 2.05691 0.00001 -0.00001 0.00004 0.00002 2.05693 A34 2.11031 0.00000 0.00000 -0.00002 -0.00001 2.11030 A35 2.09244 0.00000 0.00002 0.00001 0.00003 2.09247 A36 2.08043 0.00001 -0.00002 0.00001 -0.00001 2.08042 A37 2.10227 0.00000 0.00001 -0.00001 0.00000 2.10227 A38 2.08694 0.00001 -0.00001 0.00004 0.00003 2.08697 A39 2.09397 0.00000 0.00000 -0.00003 -0.00003 2.09395 A40 2.08419 0.00000 -0.00002 0.00002 0.00001 2.08420 A41 2.09846 0.00000 -0.00001 0.00003 0.00002 2.09848 A42 2.10053 0.00000 0.00003 -0.00006 -0.00003 2.10051 A43 2.09531 0.00000 0.00001 -0.00003 -0.00001 2.09529 A44 2.09772 0.00000 0.00000 0.00001 0.00001 2.09773 A45 2.09016 0.00000 -0.00001 0.00001 0.00000 2.09016 A46 2.11739 0.00000 0.00000 0.00000 0.00000 2.11739 A47 2.07713 0.00000 -0.00002 0.00002 0.00000 2.07713 A48 2.08867 0.00000 0.00002 -0.00002 0.00000 2.08867 D1 0.00148 0.00000 -0.00004 -0.00006 -0.00010 0.00138 D2 3.14099 0.00000 0.00002 -0.00003 -0.00002 3.14097 D3 -3.14058 0.00000 -0.00002 -0.00006 -0.00008 -3.14065 D4 -0.00107 0.00000 0.00004 -0.00003 0.00001 -0.00106 D5 0.00104 0.00000 -0.00004 -0.00002 -0.00005 0.00098 D6 3.14061 0.00000 0.00000 0.00007 0.00008 3.14068 D7 -3.14009 0.00000 -0.00006 -0.00002 -0.00008 -3.14017 D8 -0.00052 0.00000 -0.00002 0.00008 0.00005 -0.00047 D9 -0.00389 0.00000 0.00013 0.00014 0.00027 -0.00362 D10 3.13872 0.00000 0.00010 0.00006 0.00016 3.13888 D11 3.13977 0.00000 0.00007 0.00011 0.00018 3.13996 D12 -0.00080 0.00000 0.00004 0.00003 0.00007 -0.00073 D13 0.00389 0.00000 -0.00014 -0.00015 -0.00029 0.00360 D14 -3.13322 0.00000 -0.00027 -0.00027 -0.00054 -3.13377 D15 -3.13878 0.00000 -0.00011 -0.00006 -0.00017 -3.13895 D16 0.00730 0.00000 -0.00024 -0.00018 -0.00043 0.00687 D17 -3.07754 0.00000 -0.00158 -0.00172 -0.00331 -3.08085 D18 0.05371 0.00000 -0.00147 -0.00158 -0.00305 0.05066 D19 0.06513 -0.00001 -0.00161 -0.00181 -0.00342 0.06170 D20 -3.08681 -0.00001 -0.00150 -0.00167 -0.00317 -3.08998 D21 -0.00150 0.00000 0.00007 0.00007 0.00014 -0.00135 D22 -3.14080 0.00000 -0.00003 0.00001 -0.00002 -3.14082 D23 3.13565 0.00000 0.00020 0.00019 0.00040 3.13604 D24 -0.00365 0.00000 0.00010 0.00013 0.00023 -0.00343 D25 -0.00103 0.00000 0.00002 0.00001 0.00003 -0.00099 D26 -3.14060 0.00000 -0.00002 -0.00008 -0.00010 -3.14070 D27 3.13827 0.00000 0.00012 0.00008 0.00020 3.13847 D28 -0.00131 0.00000 0.00008 -0.00001 0.00007 -0.00124 D29 -3.12770 -0.00005 -0.00018 0.00040 0.00022 -3.12748 D30 -0.00796 0.00005 -0.00032 0.00005 -0.00027 -0.00822 D31 0.02450 -0.00005 -0.00030 0.00026 -0.00004 0.02446 D32 -3.13894 0.00005 -0.00043 -0.00009 -0.00053 -3.13947 D33 -1.69646 0.00019 0.00000 0.00000 0.00000 -1.69646 D34 1.46671 0.00010 0.00027 0.00025 0.00052 1.46723 D35 1.46628 0.00009 0.00013 0.00034 0.00047 1.46675 D36 -1.65373 0.00000 0.00040 0.00059 0.00099 -1.65275 D37 -3.12938 -0.00005 -0.00008 0.00026 0.00018 -3.12920 D38 0.02170 -0.00005 -0.00027 0.00004 -0.00023 0.02147 D39 -0.01009 0.00005 -0.00035 0.00000 -0.00035 -0.01044 D40 3.14100 0.00005 -0.00054 -0.00022 -0.00076 3.14024 D41 0.04161 0.00000 -0.00239 -0.00237 -0.00476 0.03685 D42 -3.09965 0.00000 -0.00232 -0.00230 -0.00462 -3.10427 D43 -3.10924 0.00000 -0.00221 -0.00215 -0.00436 -3.11360 D44 0.03269 0.00000 -0.00213 -0.00208 -0.00422 0.02847 D45 -3.13857 0.00000 -0.00009 -0.00016 -0.00025 -3.13883 D46 0.00562 0.00000 -0.00030 -0.00036 -0.00066 0.00496 D47 0.00269 0.00000 -0.00017 -0.00023 -0.00040 0.00229 D48 -3.13630 0.00000 -0.00037 -0.00043 -0.00080 -3.13710 D49 3.13871 0.00000 0.00011 0.00016 0.00027 3.13898 D50 -0.00116 0.00000 0.00009 0.00005 0.00014 -0.00102 D51 -0.00257 0.00000 0.00018 0.00023 0.00040 -0.00216 D52 3.14074 0.00000 0.00016 0.00012 0.00027 3.14102 D53 -0.00108 0.00000 0.00005 0.00010 0.00015 -0.00093 D54 -3.14133 0.00000 -0.00004 0.00001 -0.00003 -3.14137 D55 3.13793 0.00000 0.00026 0.00029 0.00055 3.13848 D56 -0.00233 0.00000 0.00016 0.00021 0.00037 -0.00196 D57 -0.00074 0.00000 0.00006 0.00005 0.00011 -0.00063 D58 -3.14107 0.00000 -0.00005 -0.00001 -0.00006 -3.14113 D59 3.13951 0.00000 0.00015 0.00013 0.00029 3.13980 D60 -0.00082 0.00000 0.00005 0.00007 0.00012 -0.00070 D61 0.00087 0.00000 -0.00004 -0.00006 -0.00010 0.00077 D62 -3.14055 0.00000 -0.00005 -0.00013 -0.00018 -3.14073 D63 3.14120 0.00000 0.00006 0.00001 0.00007 3.14126 D64 -0.00023 0.00000 0.00005 -0.00006 -0.00001 -0.00024 D65 0.00082 0.00000 -0.00008 -0.00009 -0.00016 0.00066 D66 3.14069 0.00000 -0.00005 0.00002 -0.00003 3.14066 D67 -3.14094 0.00000 -0.00007 -0.00001 -0.00008 -3.14102 D68 -0.00107 0.00000 -0.00005 0.00009 0.00005 -0.00103 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013731 0.001800 NO RMS Displacement 0.004348 0.001200 NO Predicted change in Energy=-6.791188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413981 0.863716 -0.047017 2 6 0 2.252934 1.037608 1.326835 3 6 0 1.327018 0.271908 2.056930 4 6 0 0.560448 -0.677236 1.354901 5 6 0 0.719773 -0.852247 -0.016432 6 6 0 1.647663 -0.083622 -0.726015 7 1 0 1.768657 -0.222551 -1.796885 8 1 0 0.115546 -1.591164 -0.536509 9 1 0 -0.170210 -1.282080 1.884299 10 6 0 1.207564 0.501569 3.505414 11 6 0 0.436546 -0.164926 4.379756 12 6 0 0.366415 0.148570 5.828807 13 6 0 1.067537 -0.502274 6.771100 14 6 0 1.050342 -0.270795 8.224132 15 6 0 0.225247 0.682968 8.849470 16 6 0 0.255283 0.859183 10.229530 17 6 0 1.108936 0.087538 11.024110 18 6 0 1.932210 -0.863649 10.421562 19 6 0 1.900854 -1.038648 9.038821 20 1 0 2.546138 -1.781585 8.575312 21 1 0 2.599963 -1.470839 11.027161 22 1 0 1.129215 0.227772 12.101448 23 1 0 -0.391372 1.601874 10.689745 24 1 0 -0.447711 1.291346 8.252105 25 1 0 1.741352 -1.294488 6.443971 26 1 0 -0.319514 0.947136 6.117733 27 1 0 -0.202366 -0.977730 4.029355 28 1 0 1.833792 1.305692 3.892610 29 1 0 2.854342 1.777817 1.849901 30 1 0 3.138096 1.469135 -0.585951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394147 0.000000 3 C 2.440966 1.405935 0.000000 4 C 2.788457 2.409561 1.407605 0.000000 5 C 2.411597 2.779658 2.435427 1.391606 0.000000 6 C 1.394894 2.416134 2.823827 2.421699 1.398310 7 H 2.158345 3.402962 3.910425 3.405916 2.160251 8 H 3.398358 3.866642 3.415352 2.147238 1.086999 9 H 3.874592 3.400491 2.164804 1.086259 2.142337 10 C 3.769132 2.475145 1.471434 2.536346 3.804493 11 C 4.956276 3.750424 2.525725 3.070434 4.458599 12 C 6.263327 4.961561 3.894230 4.553619 5.940819 13 C 7.082765 5.780693 4.784358 5.442698 6.805440 14 C 8.459228 7.122559 6.197214 6.898662 8.267664 15 C 9.163553 7.799187 6.893582 7.624374 9.011419 16 C 10.500829 9.125810 8.263467 9.011812 10.398292 17 C 11.174768 9.810632 8.971726 9.714902 11.087300 18 C 10.621066 9.296865 8.463026 9.171741 10.508181 19 C 9.297028 7.994343 7.126966 7.808325 9.133855 20 H 9.019957 7.782944 6.942073 7.569471 8.832743 21 H 11.319105 10.025420 9.226190 9.916755 11.219568 22 H 12.232754 10.863281 10.046563 10.799575 12.172803 23 H 11.121733 9.745503 8.902088 9.656067 11.039909 24 H 8.789060 7.437555 6.524500 7.243143 8.621295 25 H 6.873369 5.646721 4.676686 5.260624 6.555609 26 H 6.744115 5.438600 4.433635 5.108570 6.476564 27 H 5.181988 4.170574 2.791249 2.797300 4.151443 28 H 4.006572 2.613570 2.166852 3.463146 4.601994 29 H 2.151231 1.087749 2.154841 3.396213 3.867405 30 H 1.086888 2.151390 3.420260 3.875318 3.400214 6 7 8 9 10 6 C 0.000000 7 H 1.086602 0.000000 8 H 2.157771 2.488860 0.000000 9 H 3.399221 4.293358 2.457133 0.000000 10 C 4.294313 5.380850 4.680724 2.776271 0.000000 11 C 5.248077 6.318919 5.129022 2.800624 1.342817 12 C 6.682904 7.762422 6.603549 4.230115 2.496056 13 C 7.531171 8.601173 7.449370 5.101072 3.419358 14 C 8.972010 10.046845 8.908763 6.534978 4.784095 15 C 9.710862 10.795691 9.658174 7.247856 5.436615 16 C 11.083842 12.169433 11.042252 8.626061 6.800622 17 C 11.763713 12.841701 11.724026 9.329963 7.530733 18 C 11.178456 12.236348 11.131437 8.802279 7.086751 19 C 9.814693 10.867199 9.756001 7.452231 5.785457 20 H 9.497632 10.517486 9.432355 7.238626 5.719129 21 H 11.873010 12.911446 11.828156 9.555177 7.899737 22 H 12.841712 13.920321 12.808358 10.409529 8.600750 23 H 11.718282 12.802741 11.682519 9.268333 7.441900 24 H 9.321360 10.401267 9.266383 6.873753 5.088689 25 H 7.272116 8.310325 7.173449 4.944171 3.485092 26 H 7.195076 8.268603 7.135207 4.786821 3.058546 27 H 5.180307 6.196797 4.617844 2.166778 2.109678 28 H 4.826648 5.891529 5.564283 3.840039 1.090273 29 H 3.399466 4.298747 4.954390 4.302565 2.661092 30 H 2.156864 2.490687 4.301591 4.961473 4.626274 11 12 13 14 15 11 C 0.000000 12 C 1.484233 0.000000 13 C 2.496092 1.342790 0.000000 14 C 3.894507 2.526105 1.471456 0.000000 15 C 4.554329 3.070816 2.536508 1.407655 0.000000 16 C 5.941507 4.459112 3.804479 2.435279 1.391588 17 C 6.683059 5.248450 4.293913 2.823422 2.421673 18 C 6.263277 4.956783 3.768836 2.440874 2.788767 19 C 4.961298 3.750757 2.474808 1.405947 2.409871 20 H 4.966553 4.002496 2.660466 2.154814 3.396428 21 H 7.111523 5.885074 4.626068 3.420292 3.875629 22 H 7.762637 6.319348 5.380464 3.910034 3.405837 23 H 6.604770 5.129820 4.680987 3.415358 2.147375 24 H 4.230570 2.800198 2.776044 2.164539 1.086205 25 H 2.690615 2.085975 1.090249 2.166660 3.463428 26 H 2.197469 1.091643 2.109878 2.792271 2.798024 27 H 1.091622 2.197747 3.058737 4.434545 5.116080 28 H 2.086223 2.690908 3.484479 4.675595 5.248397 29 H 4.002518 4.967486 5.710489 6.934122 7.556772 30 H 5.884452 7.111627 7.893026 9.219742 9.906055 16 17 18 19 20 16 C 0.000000 17 C 1.398398 0.000000 18 C 2.411869 1.394848 0.000000 19 C 2.779830 2.415947 1.394124 0.000000 20 H 3.867572 3.399380 2.151315 1.087744 0.000000 21 H 3.400403 2.156782 1.086887 2.151519 2.472048 22 H 2.160212 1.086616 2.158244 3.402783 4.298701 23 H 1.086992 2.157762 3.398494 3.866809 4.954553 24 H 2.142702 3.399458 3.874864 3.400523 4.302383 25 H 4.601864 4.825724 4.005406 2.612306 2.329712 26 H 4.152710 5.181883 5.183836 4.172066 4.658066 27 H 6.482735 7.195895 6.740159 5.433415 5.372726 28 H 6.545809 7.271011 6.880621 5.655432 5.653884 29 H 8.821404 9.490500 9.016710 7.779601 7.615476 30 H 11.209696 11.866753 11.316422 10.022773 9.738908 21 22 23 24 25 21 H 0.000000 22 H 2.490477 0.000000 23 H 4.301570 2.488624 0.000000 24 H 4.961745 4.293638 2.457985 0.000000 25 H 4.666255 5.890589 5.564532 3.840297 0.000000 26 H 6.202615 6.198480 4.619215 2.165747 3.062430 27 H 7.554170 8.269524 7.144990 4.800054 3.115886 28 H 7.694021 8.309234 7.158221 4.920433 3.644025 29 H 9.738612 10.510610 9.418517 7.220001 5.637666 30 H 11.991555 12.905297 11.815925 9.539437 7.681687 26 27 28 29 30 26 H 0.000000 27 H 2.842561 0.000000 28 H 3.117124 3.062459 0.000000 29 H 5.383101 4.656878 2.331755 0.000000 30 H 7.560881 6.200555 4.667486 2.471675 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3747251 0.1442036 0.1440349 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8901757166 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000004 0.000139 0.000014 Rot= 1.000000 -0.000006 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101437745 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000259 0.000000705 -0.000000038 2 6 -0.000000259 0.000002988 0.000001848 3 6 -0.000001745 -0.000000837 -0.000007889 4 6 0.000001985 0.000003691 0.000002478 5 6 -0.000001710 -0.000001963 0.000001850 6 6 -0.000001208 0.000003208 0.000000887 7 1 0.000000266 0.000001340 -0.000000339 8 1 0.000001710 0.000002451 -0.000002547 9 1 0.000000403 0.000000309 0.000002439 10 6 0.000143761 -0.000122376 0.000040094 11 6 -0.000144154 0.000242641 -0.000070408 12 6 -0.000142734 -0.000248437 0.000059417 13 6 0.000142423 0.000127452 -0.000023778 14 6 -0.000001788 -0.000000184 0.000000261 15 6 -0.000000759 -0.000002855 -0.000001722 16 6 0.000001013 -0.000001468 0.000001279 17 6 -0.000003380 0.000003696 -0.000000666 18 6 0.000002741 -0.000005949 -0.000001751 19 6 0.000001615 0.000000248 0.000001079 20 1 0.000000821 -0.000001128 -0.000000455 21 1 0.000001371 0.000000107 -0.000000741 22 1 -0.000000048 -0.000002609 0.000000278 23 1 -0.000000121 -0.000002748 0.000002341 24 1 0.000000739 -0.000001000 -0.000002757 25 1 0.000001056 -0.000000319 -0.000002000 26 1 0.000000155 -0.000000076 0.000003503 27 1 0.000000768 -0.000001004 -0.000004072 28 1 0.000000006 0.000000503 0.000000960 29 1 -0.000001310 0.000001150 0.000000366 30 1 -0.000001361 0.000002463 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248437 RMS 0.000052165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198667 RMS 0.000023464 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.80D-08 DEPred=-6.79D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.14D-02 DXMaxT set to 6.43D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00136 0.00726 0.01724 0.01816 Eigenvalues --- 0.01972 0.02041 0.02063 0.02081 0.02093 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02328 Eigenvalues --- 0.02362 0.02475 0.02522 0.02569 0.02608 Eigenvalues --- 0.02654 0.02716 0.02769 0.02839 0.02921 Eigenvalues --- 0.02989 0.11967 0.11977 0.12073 0.12497 Eigenvalues --- 0.13128 0.13248 0.13827 0.14235 0.14897 Eigenvalues --- 0.15133 0.15535 0.15852 0.15969 0.16032 Eigenvalues --- 0.16583 0.17180 0.19487 0.20462 0.20966 Eigenvalues --- 0.22007 0.22080 0.22259 0.22696 0.23045 Eigenvalues --- 0.23463 0.25025 0.33291 0.33689 0.34147 Eigenvalues --- 0.34781 0.34895 0.34995 0.35081 0.35106 Eigenvalues --- 0.35162 0.35185 0.35206 0.35216 0.35228 Eigenvalues --- 0.35327 0.35425 0.35529 0.35809 0.38170 Eigenvalues --- 0.38427 0.41745 0.41939 0.42311 0.42846 Eigenvalues --- 0.44842 0.45629 0.46509 0.47843 0.48840 Eigenvalues --- 0.48988 0.57616 0.604621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.83573654D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26993 -0.30257 0.03264 Iteration 1 RMS(Cart)= 0.00093482 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R2 2.63597 0.00000 0.00000 0.00000 0.00000 2.63597 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.65999 0.00000 0.00000 0.00000 -0.00001 2.65998 R7 2.78061 0.00000 0.00000 0.00000 0.00001 2.78062 R8 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64242 0.00000 0.00000 0.00000 0.00000 2.64243 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53756 0.00000 -0.00001 0.00001 0.00000 2.53755 R14 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R15 2.80479 0.00001 0.00001 0.00002 0.00002 2.80482 R16 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R17 2.53750 -0.00001 -0.00001 0.00000 -0.00001 2.53750 R18 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R19 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.66008 0.00000 0.00000 0.00000 0.00000 2.66008 R22 2.65686 0.00000 -0.00001 0.00001 0.00000 2.65685 R23 2.62972 0.00000 0.00000 0.00000 0.00000 2.62972 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R25 2.64259 0.00000 0.00000 -0.00001 -0.00001 2.64258 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63451 0.00000 0.00000 0.00000 0.00000 2.63451 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A2 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A3 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A4 2.11751 0.00000 0.00000 -0.00001 -0.00001 2.11750 A5 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850 A6 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 A7 2.05658 0.00000 0.00001 0.00001 0.00001 2.05659 A8 2.07106 0.00000 0.00000 0.00001 0.00001 2.07107 A9 2.15555 -0.00001 -0.00001 -0.00001 -0.00002 2.15553 A10 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A11 2.09290 0.00000 0.00000 -0.00001 -0.00001 2.09289 A12 2.07973 0.00000 0.00000 0.00001 0.00001 2.07974 A13 2.10239 0.00000 0.00000 0.00000 -0.00001 2.10238 A14 2.08671 0.00000 0.00001 0.00001 0.00003 2.08674 A15 2.09408 0.00000 -0.00001 -0.00001 -0.00002 2.09406 A16 2.08386 0.00000 0.00000 0.00000 0.00001 2.08387 A17 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A18 2.09870 0.00000 -0.00001 0.00000 -0.00001 2.09869 A19 2.22700 -0.00001 0.00000 -0.00002 -0.00002 2.22698 A20 2.00213 0.00000 0.00001 0.00000 0.00001 2.00214 A21 2.05401 0.00000 -0.00001 0.00001 0.00001 2.05402 A22 2.16275 0.00000 0.00002 -0.00004 -0.00002 2.16273 A23 2.09050 0.00000 0.00000 0.00000 -0.00001 2.09049 A24 2.02973 0.00001 -0.00002 0.00004 0.00003 2.02976 A25 2.16284 0.00000 0.00002 -0.00001 0.00001 2.16285 A26 2.02929 0.00000 -0.00001 0.00001 0.00000 2.02929 A27 2.09084 0.00000 -0.00002 0.00000 -0.00001 2.09083 A28 2.22762 -0.00001 0.00000 -0.00002 -0.00003 2.22760 A29 2.05369 0.00000 0.00000 0.00001 0.00001 2.05369 A30 2.00185 0.00001 0.00001 0.00001 0.00002 2.00186 A31 2.15570 -0.00001 -0.00001 -0.00001 -0.00002 2.15567 A32 2.07056 0.00000 0.00001 0.00001 0.00002 2.07058 A33 2.05693 0.00000 0.00001 0.00000 0.00001 2.05693 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09247 0.00000 0.00000 -0.00002 -0.00001 2.09246 A36 2.08042 0.00000 0.00000 0.00001 0.00001 2.08043 A37 2.10227 0.00000 0.00000 0.00000 0.00000 2.10226 A38 2.08697 0.00000 0.00001 0.00001 0.00002 2.08699 A39 2.09395 0.00000 -0.00001 -0.00001 -0.00001 2.09394 A40 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A41 2.09848 0.00000 0.00001 0.00000 0.00000 2.09849 A42 2.10051 0.00000 -0.00001 0.00000 -0.00001 2.10050 A43 2.09529 0.00000 -0.00001 0.00000 0.00000 2.09529 A44 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A45 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A46 2.11739 0.00000 0.00000 0.00000 0.00000 2.11738 A47 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A48 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 D1 0.00138 0.00000 -0.00002 0.00001 -0.00001 0.00136 D2 3.14097 0.00000 -0.00001 0.00001 0.00000 3.14098 D3 -3.14065 0.00000 -0.00002 0.00000 -0.00002 -3.14067 D4 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D5 0.00098 0.00000 -0.00001 -0.00001 -0.00002 0.00096 D6 3.14068 0.00000 0.00002 0.00001 0.00003 3.14071 D7 -3.14017 0.00000 -0.00001 0.00000 -0.00001 -3.14018 D8 -0.00047 0.00000 0.00002 0.00002 0.00003 -0.00044 D9 -0.00362 0.00000 0.00005 -0.00001 0.00004 -0.00358 D10 3.13888 0.00000 0.00003 0.00000 0.00003 3.13890 D11 3.13996 0.00000 0.00004 -0.00002 0.00002 3.13998 D12 -0.00073 0.00000 0.00001 -0.00001 0.00001 -0.00072 D13 0.00360 0.00000 -0.00006 0.00002 -0.00004 0.00356 D14 -3.13377 0.00000 -0.00011 0.00000 -0.00010 -3.13387 D15 -3.13895 0.00000 -0.00003 0.00001 -0.00002 -3.13897 D16 0.00687 0.00000 -0.00008 -0.00001 -0.00009 0.00679 D17 -3.08085 0.00000 -0.00067 0.00000 -0.00067 -3.08152 D18 0.05066 0.00000 -0.00061 0.00002 -0.00059 0.05006 D19 0.06170 0.00000 -0.00070 0.00001 -0.00068 0.06102 D20 -3.08998 0.00000 -0.00064 0.00003 -0.00061 -3.09058 D21 -0.00135 0.00000 0.00003 -0.00002 0.00001 -0.00134 D22 -3.14082 0.00000 0.00000 0.00000 -0.00001 -3.14083 D23 3.13604 0.00000 0.00008 -0.00001 0.00007 3.13612 D24 -0.00343 0.00000 0.00005 0.00001 0.00005 -0.00337 D25 -0.00099 0.00000 0.00001 0.00001 0.00002 -0.00097 D26 -3.14070 0.00000 -0.00002 0.00000 -0.00002 -3.14072 D27 3.13847 0.00000 0.00004 0.00000 0.00004 3.13850 D28 -0.00124 0.00000 0.00001 -0.00001 -0.00001 -0.00124 D29 -3.12748 -0.00005 0.00009 -0.00003 0.00005 -3.12743 D30 -0.00822 0.00005 -0.00003 0.00000 -0.00002 -0.00824 D31 0.02446 -0.00005 0.00003 -0.00006 -0.00002 0.02443 D32 -3.13947 0.00005 -0.00008 -0.00002 -0.00010 -3.13957 D33 -1.69646 0.00020 0.00000 0.00000 0.00000 -1.69646 D34 1.46723 0.00010 0.00010 -0.00006 0.00004 1.46727 D35 1.46675 0.00010 0.00011 -0.00004 0.00007 1.46682 D36 -1.65275 0.00000 0.00021 -0.00010 0.00011 -1.65263 D37 -3.12920 -0.00005 0.00006 -0.00007 -0.00001 -3.12921 D38 0.02147 -0.00005 -0.00002 -0.00007 -0.00010 0.02138 D39 -0.01044 0.00005 -0.00004 0.00000 -0.00005 -0.01049 D40 3.14024 0.00005 -0.00013 -0.00001 -0.00014 3.14010 D41 0.03685 0.00000 -0.00095 -0.00011 -0.00105 0.03579 D42 -3.10427 0.00000 -0.00092 -0.00009 -0.00101 -3.10528 D43 -3.11360 0.00000 -0.00086 -0.00010 -0.00096 -3.11456 D44 0.02847 0.00000 -0.00084 -0.00009 -0.00092 0.02755 D45 -3.13883 0.00000 -0.00006 0.00001 -0.00005 -3.13887 D46 0.00496 0.00000 -0.00014 -0.00001 -0.00015 0.00482 D47 0.00229 0.00000 -0.00008 0.00000 -0.00009 0.00221 D48 -3.13710 0.00000 -0.00016 -0.00003 -0.00019 -3.13729 D49 3.13898 0.00000 0.00006 -0.00001 0.00005 3.13903 D50 -0.00102 0.00000 0.00003 -0.00001 0.00001 -0.00101 D51 -0.00216 0.00000 0.00008 0.00000 0.00009 -0.00207 D52 3.14102 0.00000 0.00005 0.00000 0.00005 3.14107 D53 -0.00093 0.00000 0.00003 0.00000 0.00003 -0.00090 D54 -3.14137 0.00000 0.00000 0.00001 0.00000 -3.14136 D55 3.13848 0.00000 0.00011 0.00002 0.00013 3.13861 D56 -0.00196 0.00000 0.00008 0.00003 0.00011 -0.00185 D57 -0.00063 0.00000 0.00002 0.00000 0.00002 -0.00061 D58 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14113 D59 3.13980 0.00000 0.00006 0.00000 0.00005 3.13985 D60 -0.00070 0.00000 0.00003 0.00000 0.00003 -0.00067 D61 0.00077 0.00000 -0.00002 0.00000 -0.00002 0.00075 D62 -3.14073 0.00000 -0.00004 -0.00001 -0.00005 -3.14079 D63 3.14126 0.00000 0.00001 -0.00001 0.00000 3.14126 D64 -0.00024 0.00000 -0.00001 -0.00002 -0.00003 -0.00027 D65 0.00066 0.00000 -0.00003 0.00000 -0.00004 0.00062 D66 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D67 -3.14102 0.00000 -0.00001 0.00001 0.00000 -3.14103 D68 -0.00103 0.00000 0.00002 0.00001 0.00003 -0.00099 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003036 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-3.115309D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413226 0.864475 -0.047191 2 6 0 2.252264 1.038280 1.326683 3 6 0 1.327039 0.271897 2.056930 4 6 0 0.561111 -0.677877 1.355060 5 6 0 0.720353 -0.852805 -0.016293 6 6 0 1.647528 -0.083467 -0.726041 7 1 0 1.768475 -0.222348 -1.796923 8 1 0 0.116647 -1.592215 -0.536271 9 1 0 -0.168936 -1.283321 1.884617 10 6 0 1.207598 0.501511 3.505427 11 6 0 0.436674 -0.165107 4.379756 12 6 0 0.366501 0.148392 5.828817 13 6 0 1.067715 -0.502332 6.771115 14 6 0 1.050462 -0.270805 8.224140 15 6 0 0.226091 0.683714 8.849277 16 6 0 0.255974 0.859919 10.229343 17 6 0 1.108772 0.087534 11.024117 18 6 0 1.931371 -0.864366 10.421760 19 6 0 1.900171 -1.039350 9.039014 20 1 0 2.544922 -1.782842 8.575652 21 1 0 2.598492 -1.472097 11.027511 22 1 0 1.128940 0.227757 12.101459 23 1 0 -0.390108 1.603196 10.689419 24 1 0 -0.446104 1.292757 8.251731 25 1 0 1.741583 -1.294514 6.444014 26 1 0 -0.319575 0.946830 6.117748 27 1 0 -0.202160 -0.977959 4.029324 28 1 0 1.833687 1.305742 3.892623 29 1 0 2.853180 1.778965 1.849639 30 1 0 3.136786 1.470440 -0.586259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394147 0.000000 3 C 2.440959 1.405932 0.000000 4 C 2.788457 2.409564 1.407600 0.000000 5 C 2.411602 2.779665 2.435421 1.391606 0.000000 6 C 1.394893 2.416133 2.823814 2.421695 1.398312 7 H 2.158344 3.402962 3.910413 3.405911 2.160250 8 H 3.398353 3.866647 3.415355 2.147253 1.086998 9 H 3.874593 3.400490 2.164795 1.086260 2.142344 10 C 3.769135 2.475152 1.471439 2.536332 3.804483 11 C 4.956274 3.750435 2.525716 3.070375 4.458547 12 C 6.263332 4.961573 3.894228 4.553580 5.940784 13 C 7.082928 5.780872 4.784372 5.442529 6.805322 14 C 8.459368 7.122706 6.197217 6.898509 8.267553 15 C 9.163153 7.798751 6.893305 7.624268 9.011300 16 C 10.500519 9.125478 8.263249 9.011705 10.398179 17 C 11.174932 9.810796 8.971737 9.714754 11.087189 18 C 10.621676 9.297497 8.463255 9.171556 10.508075 19 C 9.297682 7.995033 7.127225 7.808130 9.133748 20 H 9.021034 7.784082 6.942544 7.569240 8.832640 21 H 11.320023 10.026361 9.226561 9.916552 11.219471 22 H 12.232927 10.863453 10.046579 10.799430 12.172694 23 H 11.121114 9.744849 8.901730 9.656001 11.039806 24 H 8.788134 7.436548 6.523937 7.243063 8.621153 25 H 6.873724 5.647105 4.676750 5.260343 6.555424 26 H 6.743994 5.438476 4.433634 5.108667 6.476619 27 H 5.181968 4.170574 2.791223 2.797199 4.151351 28 H 4.006584 2.613578 2.166863 3.463152 4.602006 29 H 2.151235 1.087749 2.154839 3.396213 3.867410 30 H 1.086888 2.151392 3.420254 3.875318 3.400217 6 7 8 9 10 6 C 0.000000 7 H 1.086602 0.000000 8 H 2.157760 2.488838 0.000000 9 H 3.399224 4.293362 2.457167 0.000000 10 C 4.294305 5.380843 4.680725 2.776238 0.000000 11 C 5.248046 6.318887 5.128973 2.800515 1.342816 12 C 6.682884 7.762402 6.603520 4.230036 2.496052 13 C 7.531201 8.601205 7.449179 5.100698 3.419355 14 C 8.972030 10.046870 8.908587 6.534652 4.784079 15 C 9.710601 10.795438 9.658175 7.247881 5.436293 16 C 11.083629 12.169225 11.042228 8.626035 6.800374 17 C 11.763745 12.841740 11.723840 9.329643 7.530726 18 C 11.178722 12.236623 11.131102 8.801683 7.086969 19 C 9.814980 10.867491 9.755649 7.451585 5.785714 20 H 9.498141 10.518000 9.431860 7.237714 5.719605 21 H 11.873441 12.911890 11.827722 9.554413 7.900092 22 H 12.841750 13.920367 12.808171 10.409213 8.600749 23 H 11.717914 12.802375 11.682617 9.268518 7.441512 24 H 9.320820 10.400738 9.266538 6.874093 5.088045 25 H 7.272219 8.310433 7.173104 4.943512 3.485131 26 H 7.195029 8.268551 7.135334 4.787031 3.058559 27 H 5.180247 6.196734 4.617749 2.166592 2.109672 28 H 4.826656 5.891540 5.564304 3.840031 1.090273 29 H 3.399467 4.298750 4.954395 4.302558 2.661102 30 H 2.156862 2.490685 4.301580 4.961474 4.626282 11 12 13 14 15 11 C 0.000000 12 C 1.484245 0.000000 13 C 2.496104 1.342785 0.000000 14 C 3.894509 2.526085 1.471456 0.000000 15 C 4.554280 3.070744 2.536492 1.407654 0.000000 16 C 5.941465 4.459049 3.804470 2.435279 1.391590 17 C 6.683044 5.248411 4.293908 2.823416 2.421669 18 C 6.263298 4.956776 3.768843 2.440871 2.788769 19 C 4.961331 3.750765 2.474820 1.405947 2.409874 20 H 4.966621 4.002535 2.660488 2.154816 3.396431 21 H 7.111563 5.885082 4.626081 3.420291 3.875630 22 H 7.762621 6.319308 5.380459 3.910029 3.405836 23 H 6.604719 5.129753 4.680982 3.415365 2.147386 24 H 4.230468 2.800074 2.776008 2.164532 1.086205 25 H 2.690634 2.085976 1.090250 2.166674 3.463436 26 H 2.197483 1.091643 2.109866 2.792225 2.797899 27 H 1.091622 2.197775 3.058794 4.434592 5.116298 28 H 2.086227 2.690899 3.484475 4.675573 5.247829 29 H 4.002550 4.967514 5.710791 6.934379 7.556197 30 H 5.884464 7.111644 7.893278 9.219968 9.905575 16 17 18 19 20 16 C 0.000000 17 C 1.398395 0.000000 18 C 2.411874 1.394853 0.000000 19 C 2.779836 2.415950 1.394123 0.000000 20 H 3.867579 3.399384 2.151316 1.087745 0.000000 21 H 3.400406 2.156786 1.086886 2.151521 2.472053 22 H 2.160213 1.086617 2.158244 3.402782 4.298701 23 H 1.086992 2.157752 3.398494 3.866815 4.954560 24 H 2.142711 3.399460 3.874867 3.400521 4.302380 25 H 4.601883 4.825748 4.005435 2.612333 2.329742 26 H 4.152593 5.181797 5.183793 4.172047 4.658084 27 H 6.482894 7.195898 6.740037 5.433282 5.372466 28 H 6.545377 7.271021 6.881028 5.655901 5.654730 29 H 8.820973 9.490782 9.017660 7.780632 7.617135 30 H 11.209329 11.867017 11.317280 10.023678 9.740367 21 22 23 24 25 21 H 0.000000 22 H 2.490472 0.000000 23 H 4.301565 2.488614 0.000000 24 H 4.961747 4.293646 2.458013 0.000000 25 H 4.666291 5.890613 5.564556 3.840285 0.000000 26 H 6.202588 6.198392 4.619087 2.165540 3.062424 27 H 7.553968 8.269519 7.145246 4.800456 3.115939 28 H 7.694670 8.309255 7.157526 4.919293 3.644093 29 H 9.740000 10.510902 9.417617 7.218619 5.638280 30 H 11.992828 12.905576 11.815138 9.538277 7.682207 26 27 28 29 30 26 H 0.000000 27 H 2.842553 0.000000 28 H 3.117135 3.062458 0.000000 29 H 5.382897 4.656905 2.331757 0.000000 30 H 7.560707 6.200550 4.667502 2.471683 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3748532 0.1441971 0.1440406 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8911939450 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000011 0.000022 0.000005 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101437749 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000385 0.000001827 -0.000000135 2 6 -0.000000321 0.000001804 0.000000705 3 6 -0.000000186 0.000000891 -0.000001137 4 6 0.000000058 0.000000532 -0.000000601 5 6 -0.000000464 0.000000748 0.000000416 6 6 -0.000000209 0.000001709 0.000000240 7 1 -0.000000114 0.000002122 -0.000000125 8 1 0.000000431 0.000001246 -0.000000713 9 1 0.000000450 0.000000479 -0.000000021 10 6 0.000143847 -0.000123102 0.000035728 11 6 -0.000144380 0.000248129 -0.000061864 12 6 -0.000144424 -0.000251487 0.000048963 13 6 0.000144950 0.000125651 -0.000021387 14 6 -0.000000804 0.000000312 -0.000000643 15 6 0.000000013 -0.000001487 0.000000753 16 6 -0.000000194 -0.000001652 0.000000022 17 6 0.000000388 -0.000001585 -0.000000187 18 6 0.000000696 -0.000001580 -0.000000801 19 6 0.000001145 -0.000000980 0.000000727 20 1 0.000000688 -0.000000438 -0.000000495 21 1 0.000000911 -0.000000915 -0.000000477 22 1 0.000000019 -0.000001663 0.000000052 23 1 -0.000000279 -0.000002100 0.000000669 24 1 -0.000000154 -0.000001401 -0.000000102 25 1 0.000000440 -0.000000200 -0.000000499 26 1 -0.000000460 -0.000000621 0.000000549 27 1 0.000000367 -0.000000434 -0.000000587 28 1 -0.000000319 0.000000629 0.000000331 29 1 -0.000000857 0.000001372 0.000000466 30 1 -0.000000854 0.000002192 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251487 RMS 0.000052407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200002 RMS 0.000023523 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.53D-09 DEPred=-3.12D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.40D-03 DXMaxT set to 6.43D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00058 0.00135 0.00716 0.01723 0.01816 Eigenvalues --- 0.01969 0.02036 0.02061 0.02081 0.02092 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02328 Eigenvalues --- 0.02361 0.02476 0.02521 0.02569 0.02607 Eigenvalues --- 0.02654 0.02716 0.02769 0.02840 0.02913 Eigenvalues --- 0.02984 0.11967 0.11996 0.12064 0.12495 Eigenvalues --- 0.13120 0.13243 0.13668 0.14232 0.14896 Eigenvalues --- 0.15116 0.15505 0.15847 0.15965 0.16036 Eigenvalues --- 0.16604 0.17168 0.19040 0.20532 0.20859 Eigenvalues --- 0.21944 0.22065 0.22238 0.22707 0.23017 Eigenvalues --- 0.23493 0.25030 0.33096 0.33666 0.34013 Eigenvalues --- 0.34775 0.34878 0.34996 0.35081 0.35106 Eigenvalues --- 0.35163 0.35185 0.35207 0.35217 0.35228 Eigenvalues --- 0.35327 0.35420 0.35482 0.35756 0.37871 Eigenvalues --- 0.38470 0.41745 0.41949 0.42324 0.42860 Eigenvalues --- 0.44847 0.45641 0.46506 0.47872 0.48837 Eigenvalues --- 0.48988 0.57598 0.596161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.60275300D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11130 -0.12232 0.00834 0.00268 Iteration 1 RMS(Cart)= 0.00006383 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R2 2.63597 0.00000 0.00000 0.00000 0.00000 2.63597 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.65998 0.00000 0.00000 0.00000 0.00000 2.65998 R7 2.78062 0.00000 0.00000 0.00000 0.00000 2.78062 R8 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53755 0.00000 0.00000 0.00000 0.00000 2.53755 R14 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R15 2.80482 0.00000 0.00001 0.00000 0.00000 2.80482 R16 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R17 2.53750 0.00000 0.00000 0.00000 0.00000 2.53749 R18 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R19 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.66008 0.00000 0.00000 0.00000 0.00000 2.66008 R22 2.65685 0.00000 0.00000 0.00000 0.00000 2.65686 R23 2.62972 0.00000 0.00000 0.00000 0.00000 2.62972 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R25 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63451 0.00000 0.00000 0.00000 0.00000 2.63451 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A2 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A3 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A4 2.11750 0.00000 0.00000 0.00000 0.00000 2.11750 A5 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A6 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 A7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A8 2.07107 0.00000 0.00000 0.00000 0.00000 2.07106 A9 2.15553 0.00000 0.00000 0.00000 0.00000 2.15553 A10 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A11 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A12 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A13 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A14 2.08674 0.00000 0.00000 0.00000 0.00000 2.08674 A15 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A16 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A17 2.10063 0.00000 0.00000 0.00000 0.00000 2.10062 A18 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A19 2.22698 0.00000 0.00000 0.00000 0.00000 2.22699 A20 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A21 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 A22 2.16273 0.00000 -0.00001 0.00000 -0.00001 2.16272 A23 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A24 2.02976 0.00000 0.00001 0.00000 0.00001 2.02977 A25 2.16285 0.00000 0.00000 -0.00001 -0.00001 2.16284 A26 2.02929 0.00000 0.00000 0.00000 0.00001 2.02930 A27 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A28 2.22760 0.00000 0.00000 0.00000 0.00000 2.22760 A29 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A30 2.00186 0.00000 0.00000 0.00000 0.00000 2.00187 A31 2.15567 0.00000 0.00000 0.00000 0.00000 2.15568 A32 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 A33 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11029 A35 2.09246 0.00000 0.00000 0.00000 0.00000 2.09245 A36 2.08043 0.00000 0.00000 0.00000 0.00000 2.08043 A37 2.10226 0.00000 0.00000 0.00000 0.00000 2.10226 A38 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A39 2.09394 0.00000 0.00000 0.00000 0.00000 2.09393 A40 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09848 A42 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A43 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A44 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A45 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A46 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A47 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A48 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 D1 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D2 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D3 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D4 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D5 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D6 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D7 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D8 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D9 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00357 D10 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D11 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D12 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D13 0.00356 0.00000 0.00000 0.00000 0.00000 0.00355 D14 -3.13387 0.00000 0.00000 0.00000 -0.00001 -3.13388 D15 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D16 0.00679 0.00000 0.00000 0.00000 -0.00001 0.00678 D17 -3.08152 0.00000 -0.00002 -0.00002 -0.00004 -3.08155 D18 0.05006 0.00000 -0.00002 -0.00002 -0.00003 0.05003 D19 0.06102 0.00000 -0.00002 -0.00002 -0.00004 0.06098 D20 -3.09058 0.00000 -0.00002 -0.00002 -0.00003 -3.09062 D21 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D22 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D23 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D24 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D25 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D26 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D27 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D28 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00125 D29 -3.12743 -0.00005 0.00001 0.00000 0.00000 -3.12743 D30 -0.00824 0.00005 0.00000 0.00000 0.00000 -0.00824 D31 0.02443 -0.00005 0.00000 0.00000 0.00000 0.02443 D32 -3.13957 0.00005 0.00000 0.00000 0.00000 -3.13957 D33 -1.69646 0.00020 0.00000 0.00000 0.00000 -1.69646 D34 1.46727 0.00010 0.00000 0.00000 0.00000 1.46727 D35 1.46682 0.00010 0.00000 0.00000 0.00000 1.46682 D36 -1.65263 0.00000 0.00000 0.00000 0.00000 -1.65264 D37 -3.12921 -0.00005 0.00000 -0.00001 -0.00001 -3.12922 D38 0.02138 -0.00005 0.00000 -0.00001 -0.00001 0.02136 D39 -0.01049 0.00005 0.00000 -0.00001 -0.00001 -0.01049 D40 3.14010 0.00005 0.00000 -0.00001 -0.00001 3.14008 D41 0.03579 0.00000 -0.00004 -0.00003 -0.00007 0.03573 D42 -3.10528 0.00000 -0.00003 -0.00003 -0.00007 -3.10535 D43 -3.11456 0.00000 -0.00003 -0.00003 -0.00006 -3.11463 D44 0.02755 0.00000 -0.00003 -0.00003 -0.00006 0.02749 D45 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13888 D46 0.00482 0.00000 -0.00001 -0.00001 -0.00001 0.00480 D47 0.00221 0.00000 0.00000 0.00000 -0.00001 0.00220 D48 -3.13729 0.00000 -0.00001 -0.00001 -0.00001 -3.13731 D49 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D50 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D51 -0.00207 0.00000 0.00000 0.00000 0.00001 -0.00207 D52 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D53 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D54 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D55 3.13861 0.00000 0.00001 0.00001 0.00001 3.13862 D56 -0.00185 0.00000 0.00001 0.00000 0.00001 -0.00184 D57 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D58 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D59 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D60 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D61 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D62 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D63 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D64 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D65 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D66 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D67 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D68 -0.00099 0.00000 0.00000 0.00000 0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.223859D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4059 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4714 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3428 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0903 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4842 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3428 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0916 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4715 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0903 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4077 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0619 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7435 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1946 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3238 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6622 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0139 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8338 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6634 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9255 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9138 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1602 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4578 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5612 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.981 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3969 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.357 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2461 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5967 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7142 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6868 -DE/DX = 0.0 ! ! A22 A(10,11,12) 123.9154 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7763 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.2967 -DE/DX = 0.0 ! ! A25 A(11,12,13) 123.9223 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.27 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7957 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.6318 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.668 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.6984 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.511 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6353 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8536 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.911 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.889 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1999 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4508 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5755 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9737 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4159 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2344 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3497 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0514 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1909 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7577 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3171 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0108 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0781 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9647 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9473 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0607 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0552 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9495 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9192 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.025 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.205 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.846 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9078 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0413 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2038 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.5575 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8498 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.3889 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -176.5578 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 2.8685 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 3.4962 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -177.0775 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0769 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9562 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.6862 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.1931 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0558 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9501 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.823 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0713 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.1887 -DE/DX = -0.0001 ! ! D30 D(3,10,11,27) -0.4724 -DE/DX = 0.0001 ! ! D31 D(28,10,11,12) 1.3999 -DE/DX = -0.0001 ! ! D32 D(28,10,11,27) -179.8838 -DE/DX = 0.0001 ! ! D33 D(10,11,12,13) -97.2 -DE/DX = 0.0002 ! ! D34 D(10,11,12,26) 84.0683 -DE/DX = 0.0001 ! ! D35 D(27,11,12,13) 84.0428 -DE/DX = 0.0001 ! ! D36 D(27,11,12,26) -94.6888 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -179.2904 -DE/DX = -0.0001 ! ! D38 D(11,12,13,25) 1.2248 -DE/DX = -0.0001 ! ! D39 D(26,12,13,14) -0.601 -DE/DX = 0.0001 ! ! D40 D(26,12,13,25) 179.9143 -DE/DX = 0.0001 ! ! D41 D(12,13,14,15) 2.0509 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -177.9195 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -178.4514 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 1.5782 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.8443 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.2759 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.1263 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.7535 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) 179.8533 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) -0.0579 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.1188 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.97 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0516 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -179.9868 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.8291 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.1061 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0349 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9734 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.9001 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) -0.0385 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0427 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9539 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9812 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0154 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0358 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9464 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9676 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01735404 RMS(Int)= 0.00369460 Iteration 2 RMS(Cart)= 0.00012918 RMS(Int)= 0.00369413 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00369413 Iteration 1 RMS(Cart)= 0.00880298 RMS(Int)= 0.00187725 Iteration 2 RMS(Cart)= 0.00447047 RMS(Int)= 0.00209864 Iteration 3 RMS(Cart)= 0.00227102 RMS(Int)= 0.00235093 Iteration 4 RMS(Cart)= 0.00115386 RMS(Int)= 0.00250436 Iteration 5 RMS(Cart)= 0.00058629 RMS(Int)= 0.00258755 Iteration 6 RMS(Cart)= 0.00029792 RMS(Int)= 0.00263103 Iteration 7 RMS(Cart)= 0.00015138 RMS(Int)= 0.00265341 Iteration 8 RMS(Cart)= 0.00007693 RMS(Int)= 0.00266486 Iteration 9 RMS(Cart)= 0.00003909 RMS(Int)= 0.00267070 Iteration 10 RMS(Cart)= 0.00001986 RMS(Int)= 0.00267367 Iteration 11 RMS(Cart)= 0.00001009 RMS(Int)= 0.00267518 Iteration 12 RMS(Cart)= 0.00000513 RMS(Int)= 0.00267595 Iteration 13 RMS(Cart)= 0.00000261 RMS(Int)= 0.00267634 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00267654 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00267664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.447208 0.843666 -0.019695 2 6 0 2.270241 1.017045 1.352271 3 6 0 1.319688 0.267294 2.067159 4 6 0 0.545076 -0.665238 1.351795 5 6 0 0.720265 -0.839713 -0.017678 6 6 0 1.672533 -0.087098 -0.712033 7 1 0 1.805891 -0.225557 -1.781501 8 1 0 0.109426 -1.565620 -0.548272 9 1 0 -0.204303 -1.257439 1.869239 10 6 0 1.184277 0.495454 3.514489 11 6 0 0.387890 -0.157964 4.375910 12 6 0 0.317755 0.140126 5.828230 13 6 0 1.045240 -0.496851 6.759991 14 6 0 1.044052 -0.266377 8.213292 15 6 0 0.209743 0.671208 8.850785 16 6 0 0.255742 0.847340 10.230424 17 6 0 1.135047 0.091771 11.012436 18 6 0 1.967861 -0.843238 10.397748 19 6 0 1.920481 -1.018176 9.015449 20 1 0 2.573309 -1.748435 8.542422 21 1 0 2.655564 -1.437804 10.993515 22 1 0 1.167743 0.231876 12.089492 23 1 0 -0.398457 1.577360 10.700185 24 1 0 -0.482930 1.266990 8.263291 25 1 0 1.730133 -1.275231 6.422757 26 1 0 -0.369045 0.934782 6.125751 27 1 0 -0.250963 -0.967039 4.016867 28 1 0 1.820689 1.286052 3.912817 29 1 0 2.878275 1.744274 1.885806 30 1 0 3.190250 1.436539 -0.546739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394155 0.000000 3 C 2.440997 1.405967 0.000000 4 C 2.788527 2.409621 1.407617 0.000000 5 C 2.411659 2.779701 2.435429 1.391613 0.000000 6 C 1.394910 2.416141 2.823827 2.421733 1.398347 7 H 2.158352 3.402971 3.910432 3.405953 2.160288 8 H 3.398422 3.866697 3.415375 2.147261 1.087012 9 H 3.874690 3.400574 2.164840 1.086287 2.142376 10 C 3.769178 2.475189 1.471447 2.536342 3.804495 11 C 4.956349 3.750505 2.525752 3.070392 4.458572 12 C 6.263207 4.961391 3.894316 4.553983 5.941105 13 C 7.051712 5.747690 4.762553 5.433885 6.794111 14 C 8.425148 7.086912 6.175414 6.891169 8.257264 15 C 9.149940 7.784148 6.885688 7.624526 9.010724 16 C 10.481769 9.105416 8.252717 9.011197 10.396419 17 C 11.135306 9.770547 8.948904 9.708199 11.077144 18 C 10.564021 9.239738 8.429243 9.158891 10.489881 19 C 9.240007 7.936546 7.091694 7.794094 9.114261 20 H 8.946773 7.709605 6.896649 7.549316 8.805388 21 H 11.248969 9.956322 9.185410 9.900191 11.195957 22 H 12.191954 10.822195 10.023548 10.793085 12.162734 23 H 11.115392 9.737525 8.899294 9.659809 11.043838 24 H 8.796179 7.443428 6.529998 7.249764 8.629039 25 H 6.819759 5.590713 4.638867 5.243197 6.533660 26 H 6.760628 5.455155 4.446294 5.117260 6.486690 27 H 5.181950 4.170507 2.791394 2.797744 4.151752 28 H 4.006605 2.613591 2.166870 3.463172 4.602021 29 H 2.151243 1.087762 2.154891 3.396282 3.867460 30 H 1.086915 2.151425 3.420321 3.875415 3.400302 6 7 8 9 10 6 C 0.000000 7 H 1.086608 0.000000 8 H 2.157811 2.488898 0.000000 9 H 3.399291 4.293433 2.457186 0.000000 10 C 4.294327 5.380871 4.680743 2.776263 0.000000 11 C 5.248094 6.318940 5.128996 2.800524 1.342846 12 C 6.682970 7.762492 6.603995 4.230761 2.496100 13 C 7.509496 8.579585 7.445047 5.104831 3.396658 14 C 8.949221 10.023869 8.906546 6.541223 4.762226 15 C 9.703724 10.788762 9.662077 7.254867 5.427399 16 C 11.073294 12.158964 11.046451 8.634300 6.788946 17 C 11.738145 12.815442 11.723857 9.338751 7.508968 18 C 11.139399 12.195978 11.126140 8.810524 7.055875 19 C 9.775085 10.826611 9.749071 7.459240 5.752707 20 H 9.445442 10.463818 9.420449 7.244831 5.678430 21 H 11.824153 12.860502 11.819983 9.563670 7.863715 22 H 12.815444 13.893198 12.808752 10.418932 8.579070 23 H 11.717429 12.802427 11.690340 9.276819 7.437056 24 H 9.329309 10.409815 9.274600 6.879990 5.091755 25 H 7.233271 8.271482 7.162839 4.947412 3.448378 26 H 7.208854 8.282595 7.143076 4.790706 3.069936 27 H 5.180408 6.196895 4.618298 2.167674 2.109783 28 H 4.826668 5.891556 5.564330 3.840072 1.090289 29 H 3.399485 4.298765 4.954458 4.302655 2.661163 30 H 2.156909 2.490713 4.301678 4.961598 4.626352 11 12 13 14 15 11 C 0.000000 12 C 1.484254 0.000000 13 C 2.496156 1.342815 0.000000 14 C 3.894586 2.526118 1.471463 0.000000 15 C 4.554533 3.070758 2.536501 1.407669 0.000000 16 C 5.941670 4.459071 3.804480 2.435286 1.391597 17 C 6.683120 5.248457 4.293930 2.823430 2.421708 18 C 6.263262 4.956849 3.768885 2.440911 2.788839 19 C 4.961262 3.750835 2.474858 1.405983 2.409929 20 H 4.966435 4.002628 2.660549 2.154867 3.396499 21 H 7.111472 5.885183 4.626150 3.420359 3.875727 22 H 7.762700 6.319360 5.380487 3.910049 3.405878 23 H 6.605009 5.129771 4.680998 3.415382 2.147394 24 H 4.230905 2.800079 2.776031 2.164575 1.086233 25 H 2.690629 2.086027 1.090266 2.166681 3.463456 26 H 2.197496 1.091646 2.109984 2.792391 2.798263 27 H 1.091626 2.197792 3.070171 4.447244 5.124731 28 H 2.086277 2.690867 3.447675 4.637595 5.230364 29 H 4.002643 4.967118 5.669245 6.887973 7.535480 30 H 5.884567 7.111409 7.856676 9.178465 9.888508 16 17 18 19 20 16 C 0.000000 17 C 1.398430 0.000000 18 C 2.411930 1.394870 0.000000 19 C 2.779869 2.415956 1.394130 0.000000 20 H 3.867624 3.399401 2.151322 1.087758 0.000000 21 H 3.400491 2.156833 1.086913 2.151553 2.472067 22 H 2.160250 1.086623 2.158253 3.402791 4.298716 23 H 1.087005 2.157802 3.398562 3.866861 4.954619 24 H 2.142745 3.399528 3.874965 3.400605 4.302476 25 H 4.601898 4.825761 4.005457 2.612348 2.329774 26 H 4.152871 5.181954 5.183864 4.172089 4.658047 27 H 6.492844 7.209722 6.756786 5.450102 5.391451 28 H 6.523319 7.231944 6.827143 5.599668 5.586394 29 H 8.792885 9.437425 8.943000 7.705862 7.523468 30 H 11.185067 11.817224 11.246040 9.953560 9.650778 21 22 23 24 25 21 H 0.000000 22 H 2.490503 0.000000 23 H 4.301662 2.488671 0.000000 24 H 4.961872 4.293717 2.458031 0.000000 25 H 4.666335 5.890632 5.564580 3.840325 0.000000 26 H 6.202624 6.198548 4.619439 2.166196 3.062501 27 H 7.572525 8.283563 7.152794 4.803833 3.131778 28 H 7.632345 8.270166 7.146876 4.922769 3.587223 29 H 9.650160 10.456026 9.405217 7.224806 5.569521 30 H 11.904839 12.853641 11.806436 9.546602 7.619679 26 27 28 29 30 26 H 0.000000 27 H 2.842228 0.000000 28 H 3.132955 3.062514 0.000000 29 H 5.401620 4.656691 2.331787 0.000000 30 H 7.579080 6.200454 4.667545 2.471700 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452437 0.1450872 0.1445040 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.3553727958 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002569 -0.003182 -0.000112 Rot= 1.000000 0.000164 -0.000001 0.000006 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101433089 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001086 -0.000014884 -0.000006848 2 6 -0.000030211 0.000005649 0.000029564 3 6 -0.000099680 0.000062429 -0.000080865 4 6 0.000021316 -0.000004755 0.000009342 5 6 0.000032313 -0.000000417 -0.000010147 6 6 -0.000024088 -0.000014070 0.000012542 7 1 -0.000004962 0.000004134 0.000003470 8 1 0.000007181 0.000008326 0.000001442 9 1 -0.000002689 0.000031031 -0.000008126 10 6 0.000076621 -0.000013090 0.000140684 11 6 0.000921270 -0.001577855 0.000325107 12 6 0.000946052 0.001568697 -0.000234569 13 6 0.000063044 0.000035807 -0.000135541 14 6 -0.000112710 -0.000036928 0.000057376 15 6 0.000025097 -0.000017637 -0.000000750 16 6 0.000020090 -0.000009674 0.000015118 17 6 -0.000005798 -0.000008285 -0.000008898 18 6 0.000009125 0.000031076 0.000003849 19 6 -0.000021026 0.000014917 -0.000032644 20 1 -0.000017721 -0.000011467 0.000005418 21 1 -0.000009312 0.000012015 -0.000013230 22 1 -0.000004819 -0.000004318 -0.000004329 23 1 0.000007784 -0.000006252 -0.000001563 24 1 -0.000015552 -0.000034778 0.000018004 25 1 -0.000114698 -0.000058480 -0.000005451 26 1 -0.000768373 -0.000685739 0.000186934 27 1 -0.000751839 0.000681515 -0.000274025 28 1 -0.000116303 0.000047688 0.000002192 29 1 -0.000017707 0.000003830 -0.000003254 30 1 -0.000013492 -0.000008483 0.000009200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577855 RMS 0.000319531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953852 RMS 0.000123464 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00058 0.00135 0.00715 0.01723 0.01816 Eigenvalues --- 0.01969 0.02036 0.02060 0.02079 0.02092 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02328 Eigenvalues --- 0.02361 0.02475 0.02521 0.02569 0.02607 Eigenvalues --- 0.02653 0.02717 0.02768 0.02839 0.02912 Eigenvalues --- 0.02984 0.11970 0.11995 0.12066 0.12499 Eigenvalues --- 0.13119 0.13242 0.13668 0.14228 0.14897 Eigenvalues --- 0.15116 0.15505 0.15847 0.15966 0.16036 Eigenvalues --- 0.16606 0.17167 0.19040 0.20532 0.20860 Eigenvalues --- 0.21943 0.22064 0.22238 0.22707 0.23017 Eigenvalues --- 0.23493 0.25031 0.33096 0.33667 0.34014 Eigenvalues --- 0.34775 0.34878 0.34996 0.35081 0.35106 Eigenvalues --- 0.35163 0.35185 0.35207 0.35217 0.35228 Eigenvalues --- 0.35327 0.35420 0.35483 0.35756 0.37875 Eigenvalues --- 0.38471 0.41745 0.41949 0.42324 0.42860 Eigenvalues --- 0.44847 0.45641 0.46506 0.47872 0.48837 Eigenvalues --- 0.48988 0.57598 0.596161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.58541347D-04 EMin= 5.81313746D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04349036 RMS(Int)= 0.00056008 Iteration 2 RMS(Cart)= 0.00163962 RMS(Int)= 0.00013110 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00013110 Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000582 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000620 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000641 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 0.00001 0.00000 0.00007 0.00007 2.63464 R2 2.63600 -0.00001 0.00000 -0.00010 -0.00010 2.63590 R3 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R4 2.65689 -0.00005 0.00000 -0.00017 -0.00017 2.65672 R5 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05555 R6 2.66001 -0.00003 0.00000 -0.00009 -0.00009 2.65992 R7 2.78063 0.00002 0.00000 0.00030 0.00030 2.78094 R8 2.62977 -0.00001 0.00000 -0.00001 -0.00001 2.62976 R9 2.05279 -0.00002 0.00000 -0.00004 -0.00004 2.05274 R10 2.64249 -0.00005 0.00000 -0.00007 -0.00007 2.64242 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05339 0.00000 0.00000 0.00001 0.00001 2.05340 R13 2.53761 -0.00012 0.00000 -0.00030 -0.00030 2.53731 R14 2.06035 -0.00003 0.00000 -0.00022 -0.00022 2.06013 R15 2.80483 0.00002 0.00000 -0.00053 -0.00053 2.80430 R16 2.06287 0.00002 0.00000 0.00036 0.00036 2.06323 R17 2.53755 -0.00013 0.00000 -0.00033 -0.00033 2.53723 R18 2.06291 0.00004 0.00000 0.00045 0.00045 2.06336 R19 2.78066 0.00003 0.00000 0.00032 0.00032 2.78098 R20 2.06030 -0.00003 0.00000 -0.00018 -0.00018 2.06013 R21 2.66011 -0.00003 0.00000 -0.00012 -0.00012 2.65999 R22 2.65692 -0.00005 0.00000 -0.00013 -0.00013 2.65679 R23 2.62974 0.00000 0.00000 0.00002 0.00002 2.62976 R24 2.05268 -0.00002 0.00000 -0.00004 -0.00004 2.05264 R25 2.64265 -0.00003 0.00000 -0.00008 -0.00008 2.64257 R26 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R27 2.63592 -0.00003 0.00000 -0.00007 -0.00007 2.63585 R28 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R29 2.63452 -0.00001 0.00000 0.00001 0.00001 2.63454 R30 2.05397 -0.00002 0.00000 -0.00006 -0.00006 2.05391 R31 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05554 A1 2.09546 0.00001 0.00000 0.00000 0.00000 2.09545 A2 2.08992 0.00000 0.00000 -0.00003 -0.00003 2.08990 A3 2.09781 -0.00001 0.00000 0.00003 0.00003 2.09783 A4 2.11750 -0.00001 0.00000 0.00008 0.00007 2.11758 A5 2.08848 0.00001 0.00000 -0.00002 -0.00002 2.08846 A6 2.07720 0.00000 0.00000 -0.00005 -0.00005 2.07715 A7 2.05661 0.00000 0.00000 -0.00009 -0.00009 2.05652 A8 2.07107 0.00003 0.00000 -0.00036 -0.00036 2.07071 A9 2.15551 -0.00003 0.00000 0.00045 0.00045 2.15596 A10 2.11053 0.00001 0.00000 0.00007 0.00007 2.11060 A11 2.09290 -0.00001 0.00000 0.00020 0.00020 2.09310 A12 2.07974 0.00000 0.00000 -0.00026 -0.00026 2.07949 A13 2.10239 -0.00001 0.00000 0.00001 0.00001 2.10240 A14 2.08672 0.00001 0.00000 -0.00001 -0.00001 2.08671 A15 2.09408 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08389 -0.00001 0.00000 -0.00006 -0.00006 2.08383 A17 2.10061 0.00001 0.00000 0.00009 0.00009 2.10069 A18 2.09869 0.00000 0.00000 -0.00003 -0.00003 2.09866 A19 2.22698 -0.00009 0.00000 0.00083 0.00083 2.22781 A20 2.00212 0.00008 0.00000 0.00019 0.00019 2.00231 A21 2.05404 0.00001 0.00000 -0.00101 -0.00101 2.05303 A22 2.16275 -0.00011 0.00000 0.00151 0.00086 2.16361 A23 2.09063 -0.00004 0.00000 0.00123 0.00058 2.09120 A24 2.02977 0.00015 0.00000 -0.00220 -0.00285 2.02692 A25 2.16288 -0.00015 0.00000 0.00188 0.00123 2.16411 A26 2.02930 0.00015 0.00000 -0.00258 -0.00322 2.02608 A27 2.09098 0.00001 0.00000 0.00120 0.00055 2.09153 A28 2.22760 0.00002 0.00000 0.00076 0.00076 2.22836 A29 2.05371 -0.00004 0.00000 -0.00086 -0.00086 2.05285 A30 2.00185 0.00002 0.00000 0.00010 0.00010 2.00195 A31 2.15566 0.00007 0.00000 0.00039 0.00039 2.15605 A32 2.07058 -0.00005 0.00000 -0.00032 -0.00032 2.07026 A33 2.05695 -0.00001 0.00000 -0.00007 -0.00007 2.05688 A34 2.11028 0.00001 0.00000 0.00004 0.00003 2.11031 A35 2.09247 0.00000 0.00000 0.00017 0.00017 2.09264 A36 2.08044 -0.00001 0.00000 -0.00020 -0.00020 2.08024 A37 2.10227 0.00000 0.00000 0.00002 0.00002 2.10229 A38 2.08697 0.00000 0.00000 0.00007 0.00007 2.08704 A39 2.09395 0.00000 0.00000 -0.00009 -0.00009 2.09386 A40 2.08422 -0.00001 0.00000 -0.00004 -0.00004 2.08418 A41 2.09849 0.00000 0.00000 -0.00003 -0.00003 2.09845 A42 2.10048 0.00001 0.00000 0.00007 0.00007 2.10055 A43 2.09527 0.00001 0.00000 -0.00003 -0.00003 2.09524 A44 2.09774 0.00000 0.00000 0.00002 0.00002 2.09776 A45 2.09017 -0.00001 0.00000 0.00001 0.00001 2.09018 A46 2.11739 0.00001 0.00000 0.00009 0.00009 2.11747 A47 2.07714 0.00000 0.00000 -0.00011 -0.00011 2.07703 A48 2.08865 0.00000 0.00000 0.00002 0.00002 2.08868 D1 0.00136 0.00001 0.00000 -0.00101 -0.00101 0.00035 D2 3.14098 0.00000 0.00000 0.00018 0.00018 3.14115 D3 -3.14067 0.00000 0.00000 -0.00056 -0.00056 -3.14124 D4 -0.00106 0.00000 0.00000 0.00063 0.00063 -0.00043 D5 0.00096 0.00000 0.00000 -0.00072 -0.00072 0.00024 D6 3.14071 0.00000 0.00000 0.00070 0.00070 3.14141 D7 -3.14018 0.00000 0.00000 -0.00117 -0.00117 -3.14136 D8 -0.00044 0.00000 0.00000 0.00025 0.00025 -0.00019 D9 -0.00357 -0.00001 0.00000 0.00267 0.00267 -0.00091 D10 3.13891 -0.00002 0.00000 0.00287 0.00287 -3.14141 D11 3.13998 -0.00001 0.00000 0.00149 0.00149 3.14147 D12 -0.00072 -0.00001 0.00000 0.00168 0.00168 0.00096 D13 0.00355 0.00001 0.00000 -0.00266 -0.00266 0.00089 D14 -3.13388 0.00001 0.00000 -0.00601 -0.00601 -3.13989 D15 -3.13897 0.00002 0.00000 -0.00287 -0.00287 3.14134 D16 0.00678 0.00002 0.00000 -0.00622 -0.00622 0.00056 D17 -3.08155 -0.00006 0.00000 -0.03855 -0.03855 -3.12010 D18 0.05003 0.00006 0.00000 -0.03823 -0.03823 0.01180 D19 0.06098 -0.00006 0.00000 -0.03834 -0.03834 0.02264 D20 -3.09062 0.00005 0.00000 -0.03802 -0.03802 -3.12864 D21 -0.00134 0.00000 0.00000 0.00101 0.00101 -0.00033 D22 -3.14083 0.00000 0.00000 -0.00059 -0.00059 -3.14142 D23 3.13612 -0.00001 0.00000 0.00434 0.00434 3.14046 D24 -0.00337 0.00000 0.00000 0.00274 0.00274 -0.00063 D25 -0.00097 0.00000 0.00000 0.00072 0.00072 -0.00025 D26 -3.14072 0.00000 0.00000 -0.00070 -0.00070 -3.14142 D27 3.13850 0.00000 0.00000 0.00233 0.00233 3.14083 D28 -0.00125 0.00000 0.00000 0.00091 0.00091 -0.00033 D29 3.13980 0.00038 0.00000 0.03190 0.03194 -3.11145 D30 0.00772 -0.00026 0.00000 -0.03768 -0.03772 -0.03000 D31 0.00847 0.00026 0.00000 0.03156 0.03160 0.04007 D32 -3.12361 -0.00037 0.00000 -0.03801 -0.03805 3.12153 D33 -1.63363 -0.00027 0.00000 0.00000 0.00000 -1.63363 D34 1.49921 0.00034 0.00000 0.06726 0.06722 1.56642 D35 1.49875 0.00034 0.00000 0.06737 0.06733 1.56608 D36 -1.65160 0.00095 0.00000 0.13463 0.13454 -1.51705 D37 3.13801 0.00039 0.00000 0.03119 0.03124 -3.11394 D38 0.00540 0.00027 0.00000 0.03066 0.03070 0.03610 D39 0.00547 -0.00025 0.00000 -0.03830 -0.03834 -0.03287 D40 -3.12714 -0.00036 0.00000 -0.03883 -0.03888 3.11717 D41 0.03573 -0.00004 0.00000 -0.04334 -0.04334 -0.00761 D42 -3.10535 -0.00004 0.00000 -0.04315 -0.04315 3.13469 D43 -3.11463 0.00007 0.00000 -0.04282 -0.04282 3.12574 D44 0.02749 0.00007 0.00000 -0.04263 -0.04263 -0.01515 D45 -3.13888 0.00001 0.00000 -0.00279 -0.00279 3.14152 D46 0.00480 0.00002 0.00000 -0.00680 -0.00680 -0.00200 D47 0.00220 0.00001 0.00000 -0.00297 -0.00297 -0.00078 D48 -3.13731 0.00002 0.00000 -0.00698 -0.00698 3.13890 D49 3.13904 -0.00002 0.00000 0.00289 0.00289 -3.14126 D50 -0.00101 -0.00002 0.00000 0.00152 0.00152 0.00051 D51 -0.00207 -0.00001 0.00000 0.00306 0.00306 0.00099 D52 3.14107 -0.00001 0.00000 0.00169 0.00169 -3.14042 D53 -0.00090 0.00000 0.00000 0.00106 0.00106 0.00017 D54 -3.14136 0.00000 0.00000 -0.00079 -0.00079 3.14103 D55 3.13862 -0.00001 0.00000 0.00504 0.00504 -3.13952 D56 -0.00184 -0.00001 0.00000 0.00319 0.00319 0.00135 D57 -0.00061 0.00000 0.00000 0.00086 0.00086 0.00025 D58 -3.14113 0.00000 0.00000 -0.00076 -0.00076 3.14130 D59 3.13985 0.00000 0.00000 0.00273 0.00273 -3.14061 D60 -0.00067 0.00000 0.00000 0.00111 0.00111 0.00044 D61 0.00074 0.00000 0.00000 -0.00079 -0.00079 -0.00004 D62 -3.14079 0.00000 0.00000 -0.00133 -0.00133 3.14107 D63 3.14126 -0.00001 0.00000 0.00083 0.00083 -3.14109 D64 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00002 D65 0.00062 0.00001 0.00000 -0.00122 -0.00122 -0.00060 D66 3.14066 0.00001 0.00000 0.00016 0.00016 3.14081 D67 -3.14103 0.00000 0.00000 -0.00068 -0.00068 3.14148 D68 -0.00099 0.00000 0.00000 0.00069 0.00069 -0.00030 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.128748 0.001800 NO RMS Displacement 0.042556 0.001200 NO Predicted change in Energy=-1.353819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407594 0.866652 -0.048195 2 6 0 2.258538 1.027888 1.328594 3 6 0 1.337572 0.256996 2.059376 4 6 0 0.565775 -0.686526 1.355569 5 6 0 0.713080 -0.848947 -0.018656 6 6 0 1.634735 -0.073804 -0.729270 7 1 0 1.746789 -0.203404 -1.802290 8 1 0 0.105380 -1.584157 -0.539934 9 1 0 -0.157367 -1.299269 1.886216 10 6 0 1.228636 0.476273 3.510473 11 6 0 0.433611 -0.167957 4.379787 12 6 0 0.362862 0.146134 5.828413 13 6 0 1.090394 -0.478305 6.768339 14 6 0 1.061967 -0.256055 8.222813 15 6 0 0.232552 0.693847 8.848198 16 6 0 0.249795 0.858586 10.229915 17 6 0 1.095580 0.079887 11.026007 18 6 0 1.924720 -0.866000 10.423200 19 6 0 1.906198 -1.029389 9.038793 20 1 0 2.555877 -1.768344 8.575051 21 1 0 2.587433 -1.477697 11.029787 22 1 0 1.106351 0.211690 12.104550 23 1 0 -0.399435 1.599022 10.690135 24 1 0 -0.431017 1.311043 8.249367 25 1 0 1.797826 -1.238896 6.437409 26 1 0 -0.372947 0.897792 6.121335 27 1 0 -0.252206 -0.937810 4.020564 28 1 0 1.885707 1.251543 3.905052 29 1 0 2.864892 1.762929 1.853236 30 1 0 3.127783 1.476280 -0.587635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394190 0.000000 3 C 2.441000 1.405878 0.000000 4 C 2.788407 2.409437 1.407568 0.000000 5 C 2.411540 2.779574 2.435429 1.391608 0.000000 6 C 1.394859 2.416125 2.823877 2.421706 1.398308 7 H 2.158363 3.402999 3.910484 3.405917 2.160238 8 H 3.398302 3.866557 3.415340 2.147239 1.086997 9 H 3.874555 3.400470 2.164898 1.086266 2.142196 10 C 3.769145 2.474989 1.471609 2.536749 3.804833 11 C 4.957222 3.751023 2.526270 3.071200 4.459613 12 C 6.263753 4.961799 3.894611 4.554210 5.941469 13 C 7.071709 5.764027 4.772432 5.442119 6.807573 14 C 8.454629 7.114108 6.190891 6.898590 8.270130 15 C 9.160049 7.794911 6.892026 7.626005 9.012892 16 C 10.502177 9.126731 8.264556 9.013392 10.400169 17 C 11.179371 9.812797 8.971645 9.715217 11.090249 18 C 10.624752 9.295703 8.459280 9.170652 10.511932 19 C 9.296221 7.987722 7.119718 7.806806 9.137476 20 H 9.018069 7.772931 6.931110 7.566489 8.837023 21 H 11.324753 10.024933 9.221692 9.914815 11.223931 22 H 12.239747 10.868069 10.047937 10.799981 12.175866 23 H 11.123287 9.748305 8.905517 9.658647 11.041215 24 H 8.780930 7.430409 6.523413 7.246263 8.621758 25 H 6.846036 5.608079 4.649376 5.258151 6.558163 26 H 6.767236 5.469186 4.453764 5.109187 6.475341 27 H 5.185115 4.173068 2.793065 2.799005 4.153910 28 H 4.006079 2.612883 2.167048 3.463840 4.602455 29 H 2.151250 1.087750 2.154770 3.396092 3.867321 30 H 1.086883 2.151413 3.420259 3.875262 3.400177 6 7 8 9 10 6 C 0.000000 7 H 1.086611 0.000000 8 H 2.157762 2.488823 0.000000 9 H 3.399141 4.293227 2.456908 0.000000 10 C 4.294522 5.381068 4.681118 2.777006 0.000000 11 C 5.249193 6.320108 5.130010 2.801252 1.342685 12 C 6.683505 7.763057 6.604244 4.230927 2.496278 13 C 7.528218 8.600123 7.456810 5.105489 3.397650 14 C 8.972238 10.048604 8.914294 6.536630 4.771816 15 C 9.709959 10.794946 9.661392 7.252154 5.434228 16 C 11.085628 12.171391 11.044342 8.627829 6.801117 17 C 11.768638 12.847938 11.726914 9.327793 7.527156 18 C 11.184330 12.244725 11.136249 8.797892 7.076159 19 C 9.818446 10.873672 9.762311 7.449194 5.769613 20 H 9.502123 10.525819 9.440434 7.233411 5.696474 21 H 11.880824 12.922566 11.833443 9.548333 7.886978 22 H 12.847864 13.927765 12.810541 10.406456 8.599018 23 H 11.719172 12.802956 11.683403 9.271875 7.447061 24 H 9.316708 10.395778 9.269396 6.883190 5.090030 25 H 7.262597 8.304666 7.187968 4.953764 3.439874 26 H 7.204553 8.275853 7.124701 4.775959 3.091820 27 H 5.183432 6.200077 4.619932 2.166815 2.110146 28 H 4.826641 5.891512 5.564948 3.841417 1.090173 29 H 3.399443 4.298778 4.954306 4.302579 2.660686 30 H 2.156853 2.490757 4.301565 4.961433 4.626149 11 12 13 14 15 11 C 0.000000 12 C 1.483974 0.000000 13 C 2.496570 1.342642 0.000000 14 C 3.895054 2.526589 1.471630 0.000000 15 C 4.555198 3.071819 2.536857 1.407604 0.000000 16 C 5.942355 4.460223 3.804785 2.435263 1.391610 17 C 6.683702 5.249404 4.294105 2.823453 2.421697 18 C 6.263666 4.957406 3.768874 2.440918 2.788761 19 C 4.961544 3.751037 2.474710 1.405914 2.409763 20 H 4.966436 4.002319 2.660084 2.154729 3.396297 21 H 7.111742 5.885562 4.625997 3.420316 3.875616 22 H 7.763290 6.320361 5.380658 3.910069 3.405851 23 H 6.605806 5.131112 4.681384 3.415360 2.147435 24 H 4.231865 2.801477 2.776671 2.164602 1.086211 25 H 2.691060 2.085259 1.090172 2.166826 3.463739 26 H 2.195302 1.091883 2.110361 2.794020 2.800715 27 H 1.091814 2.195806 3.092570 4.455416 5.118921 28 H 2.085410 2.690782 3.438504 4.646984 5.242008 29 H 4.002862 4.967516 5.685966 6.920863 7.549943 30 H 5.885351 7.111944 7.879195 9.213716 9.900985 16 17 18 19 20 16 C 0.000000 17 C 1.398387 0.000000 18 C 2.411831 1.394830 0.000000 19 C 2.779728 2.415908 1.394138 0.000000 20 H 3.867473 3.399354 2.151334 1.087747 0.000000 21 H 3.400377 2.156782 1.086881 2.151539 2.472085 22 H 2.160189 1.086620 2.158259 3.402778 4.298723 23 H 1.086990 2.157696 3.398423 3.866706 4.954452 24 H 2.142614 3.399408 3.874863 3.400499 4.302352 25 H 4.602058 4.825720 4.005207 2.612056 2.329049 26 H 4.155691 5.184722 5.186162 4.173738 4.659078 27 H 6.483447 7.206141 6.762981 5.463490 5.414653 28 H 6.544809 7.259827 6.853595 5.617684 5.601583 29 H 8.821866 9.492250 9.013294 7.768421 7.599221 30 H 11.210876 11.872507 11.321312 10.021914 9.737015 21 22 23 24 25 21 H 0.000000 22 H 2.490532 0.000000 23 H 4.301505 2.488503 0.000000 24 H 4.961739 4.293543 2.457901 0.000000 25 H 4.665881 5.890571 5.564837 3.840980 0.000000 26 H 6.204813 6.201444 4.622375 2.168563 3.062286 27 H 7.581836 8.277551 7.137252 4.792921 3.183461 28 H 7.661790 8.301834 7.167982 4.923802 3.552864 29 H 9.735899 10.516094 9.421967 7.209556 5.582492 30 H 11.999269 12.914214 11.817124 9.528114 7.648019 26 27 28 29 30 26 H 0.000000 27 H 2.792356 0.000000 28 H 3.184112 3.062234 0.000000 29 H 5.426668 4.659141 2.330293 0.000000 30 H 7.589469 6.203841 4.666636 2.471665 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865035 0.1442354 0.1440039 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9721152702 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.005052 -0.001031 0.000272 Rot= 1.000000 0.000054 -0.000008 0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101562217 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003088 0.000013129 0.000024493 2 6 0.000015065 0.000012096 -0.000030363 3 6 0.000008021 -0.000005469 0.000050303 4 6 -0.000011682 -0.000017018 -0.000000731 5 6 -0.000003443 -0.000002684 0.000007897 6 6 -0.000006414 -0.000003908 -0.000005734 7 1 0.000003332 0.000005477 0.000005167 8 1 0.000001479 0.000000444 -0.000001809 9 1 0.000002315 0.000001716 0.000013325 10 6 0.001278532 -0.001064533 0.000151492 11 6 -0.001284093 0.002321835 -0.000296431 12 6 -0.001296443 -0.002350223 0.000185345 13 6 0.001271162 0.001081084 -0.000049313 14 6 0.000015891 0.000014310 -0.000039381 15 6 -0.000007845 0.000032014 -0.000003949 16 6 0.000001328 -0.000006059 0.000009835 17 6 -0.000014002 0.000004828 -0.000001547 18 6 0.000001867 -0.000008392 -0.000014976 19 6 0.000007561 -0.000019372 0.000003229 20 1 0.000003459 -0.000003231 0.000007884 21 1 0.000003154 -0.000003206 0.000001703 22 1 0.000004521 -0.000003109 -0.000000939 23 1 -0.000006695 -0.000000665 -0.000006078 24 1 -0.000004093 -0.000008533 -0.000027747 25 1 -0.000004876 0.000001916 -0.000001428 26 1 0.000022567 -0.000003572 0.000024504 27 1 -0.000003064 -0.000000358 0.000002454 28 1 -0.000000962 0.000006299 -0.000001765 29 1 -0.000001132 0.000001901 -0.000002215 30 1 0.000001401 0.000003285 -0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350223 RMS 0.000470889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730643 RMS 0.000205947 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-04 DEPred=-1.35D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.0813D+00 6.7456D-01 Trust test= 9.54D-01 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00135 0.00748 0.01723 0.01817 Eigenvalues --- 0.01970 0.02036 0.02061 0.02083 0.02094 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02328 Eigenvalues --- 0.02361 0.02476 0.02522 0.02570 0.02607 Eigenvalues --- 0.02655 0.02717 0.02770 0.02843 0.02914 Eigenvalues --- 0.02983 0.11961 0.11994 0.12061 0.12489 Eigenvalues --- 0.13118 0.13242 0.13666 0.14233 0.14893 Eigenvalues --- 0.15117 0.15506 0.15847 0.15965 0.16036 Eigenvalues --- 0.16603 0.17214 0.19039 0.20532 0.20859 Eigenvalues --- 0.21946 0.22068 0.22238 0.22707 0.23017 Eigenvalues --- 0.23496 0.25034 0.33095 0.33674 0.34020 Eigenvalues --- 0.34776 0.34878 0.34997 0.35082 0.35106 Eigenvalues --- 0.35163 0.35185 0.35207 0.35217 0.35228 Eigenvalues --- 0.35327 0.35421 0.35489 0.35758 0.37866 Eigenvalues --- 0.38469 0.41745 0.41950 0.42325 0.42860 Eigenvalues --- 0.44849 0.45641 0.46506 0.47872 0.48837 Eigenvalues --- 0.48988 0.57598 0.596361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24271753D-06 EMin= 5.89437508D-04 Quartic linear search produced a step of -0.00699. Iteration 1 RMS(Cart)= 0.01137805 RMS(Int)= 0.00003603 Iteration 2 RMS(Cart)= 0.00005938 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 -0.00002 0.00000 -0.00005 -0.00005 2.63459 R2 2.63590 0.00001 0.00000 0.00001 0.00001 2.63591 R3 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R4 2.65672 0.00002 0.00000 0.00006 0.00006 2.65678 R5 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R6 2.65992 0.00000 0.00000 0.00004 0.00004 2.65995 R7 2.78094 -0.00005 0.00000 -0.00016 -0.00016 2.78077 R8 2.62976 -0.00001 0.00000 -0.00003 -0.00003 2.62973 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64242 0.00001 0.00000 0.00003 0.00003 2.64245 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05340 -0.00001 0.00000 -0.00001 -0.00001 2.05338 R13 2.53731 0.00012 0.00000 0.00021 0.00021 2.53752 R14 2.06013 0.00000 0.00000 0.00002 0.00002 2.06015 R15 2.80430 -0.00018 0.00000 -0.00066 -0.00066 2.80365 R16 2.06323 0.00000 0.00000 0.00004 0.00003 2.06326 R17 2.53723 0.00010 0.00000 0.00018 0.00019 2.53741 R18 2.06336 -0.00001 0.00000 -0.00001 -0.00002 2.06334 R19 2.78098 -0.00007 0.00000 -0.00014 -0.00014 2.78084 R20 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06011 R21 2.65999 0.00000 0.00000 0.00005 0.00005 2.66003 R22 2.65679 0.00001 0.00000 0.00002 0.00002 2.65681 R23 2.62976 0.00000 0.00000 -0.00003 -0.00003 2.62973 R24 2.05264 0.00001 0.00000 0.00001 0.00001 2.05265 R25 2.64257 0.00001 0.00000 0.00001 0.00001 2.64258 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63585 0.00002 0.00000 0.00004 0.00004 2.63588 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63454 -0.00001 0.00000 -0.00001 -0.00001 2.63453 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 0.00000 -0.00001 -0.00001 2.09544 A2 2.08990 0.00000 0.00000 0.00003 0.00003 2.08992 A3 2.09783 0.00000 0.00000 -0.00002 -0.00002 2.09782 A4 2.11758 -0.00001 0.00000 -0.00001 -0.00001 2.11757 A5 2.08846 0.00000 0.00000 0.00001 0.00001 2.08847 A6 2.07715 0.00001 0.00000 0.00000 0.00000 2.07715 A7 2.05652 0.00001 0.00000 0.00002 0.00002 2.05653 A8 2.07071 0.00003 0.00000 0.00001 0.00002 2.07072 A9 2.15596 -0.00005 0.00000 -0.00003 -0.00003 2.15593 A10 2.11060 -0.00001 0.00000 -0.00002 -0.00002 2.11058 A11 2.09310 -0.00001 0.00000 -0.00003 -0.00003 2.09307 A12 2.07949 0.00002 0.00000 0.00005 0.00005 2.07953 A13 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10239 A14 2.08671 0.00000 0.00000 0.00003 0.00003 2.08674 A15 2.09407 0.00000 0.00000 -0.00002 -0.00002 2.09405 A16 2.08383 0.00001 0.00000 0.00003 0.00003 2.08386 A17 2.10069 -0.00001 0.00000 -0.00006 -0.00006 2.10064 A18 2.09866 0.00000 0.00000 0.00002 0.00002 2.09869 A19 2.22781 -0.00006 -0.00001 -0.00007 -0.00007 2.22774 A20 2.00231 0.00003 0.00000 0.00004 0.00003 2.00234 A21 2.05303 0.00003 0.00001 0.00004 0.00004 2.05307 A22 2.16361 0.00011 -0.00001 0.00049 0.00049 2.16410 A23 2.09120 0.00000 0.00000 -0.00027 -0.00027 2.09093 A24 2.02692 -0.00007 0.00002 -0.00025 -0.00023 2.02669 A25 2.16411 0.00010 -0.00001 0.00061 0.00061 2.16472 A26 2.02608 -0.00003 0.00002 -0.00004 -0.00001 2.02606 A27 2.09153 -0.00003 0.00000 -0.00059 -0.00059 2.09094 A28 2.22836 -0.00012 -0.00001 -0.00051 -0.00052 2.22784 A29 2.05285 0.00005 0.00001 0.00023 0.00024 2.05309 A30 2.00195 0.00006 0.00000 0.00028 0.00028 2.00223 A31 2.15605 -0.00009 0.00000 -0.00026 -0.00026 2.15579 A32 2.07026 0.00006 0.00000 0.00021 0.00021 2.07047 A33 2.05688 0.00003 0.00000 0.00005 0.00005 2.05693 A34 2.11031 -0.00001 0.00000 0.00000 0.00000 2.11031 A35 2.09264 -0.00002 0.00000 -0.00011 -0.00011 2.09253 A36 2.08024 0.00003 0.00000 0.00011 0.00011 2.08035 A37 2.10229 -0.00001 0.00000 -0.00003 -0.00003 2.10225 A38 2.08704 0.00000 0.00000 -0.00003 -0.00003 2.08701 A39 2.09386 0.00001 0.00000 0.00006 0.00006 2.09392 A40 2.08418 0.00001 0.00000 0.00003 0.00003 2.08420 A41 2.09845 0.00000 0.00000 0.00004 0.00004 2.09849 A42 2.10055 -0.00001 0.00000 -0.00007 -0.00007 2.10049 A43 2.09524 0.00000 0.00000 0.00003 0.00003 2.09527 A44 2.09776 0.00000 0.00000 -0.00001 -0.00001 2.09775 A45 2.09018 0.00000 0.00000 -0.00002 -0.00002 2.09016 A46 2.11747 -0.00002 0.00000 -0.00007 -0.00007 2.11740 A47 2.07703 0.00002 0.00000 0.00011 0.00011 2.07714 A48 2.08868 0.00000 0.00000 -0.00004 -0.00004 2.08864 D1 0.00035 0.00000 0.00001 -0.00027 -0.00026 0.00009 D2 3.14115 0.00000 0.00000 0.00007 0.00007 3.14123 D3 -3.14124 0.00000 0.00000 -0.00026 -0.00025 -3.14149 D4 -0.00043 0.00000 0.00000 0.00008 0.00008 -0.00035 D5 0.00024 0.00000 0.00001 -0.00020 -0.00019 0.00005 D6 3.14141 0.00000 0.00000 0.00015 0.00015 3.14156 D7 -3.14136 0.00000 0.00001 -0.00021 -0.00020 -3.14155 D8 -0.00019 0.00000 0.00000 0.00015 0.00014 -0.00004 D9 -0.00091 0.00000 -0.00002 0.00070 0.00068 -0.00022 D10 -3.14141 0.00000 -0.00002 0.00054 0.00052 -3.14089 D11 3.14147 0.00000 -0.00001 0.00036 0.00035 -3.14136 D12 0.00096 0.00000 -0.00001 0.00020 0.00019 0.00115 D13 0.00089 0.00000 0.00002 -0.00070 -0.00068 0.00022 D14 -3.13989 0.00000 0.00004 -0.00144 -0.00140 -3.14129 D15 3.14134 0.00000 0.00002 -0.00052 -0.00050 3.14084 D16 0.00056 0.00000 0.00004 -0.00127 -0.00122 -0.00066 D17 -3.12010 -0.00001 0.00027 -0.00934 -0.00907 -3.12917 D18 0.01180 -0.00001 0.00027 -0.00855 -0.00829 0.00352 D19 0.02264 -0.00001 0.00027 -0.00951 -0.00924 0.01340 D20 -3.12864 -0.00001 0.00027 -0.00873 -0.00846 -3.13710 D21 -0.00033 0.00000 -0.00001 0.00025 0.00025 -0.00008 D22 -3.14142 0.00000 0.00000 -0.00012 -0.00012 -3.14153 D23 3.14046 0.00000 -0.00003 0.00099 0.00096 3.14142 D24 -0.00063 0.00000 -0.00002 0.00062 0.00060 -0.00003 D25 -0.00025 0.00000 -0.00001 0.00020 0.00020 -0.00005 D26 -3.14142 0.00000 0.00000 -0.00015 -0.00014 -3.14156 D27 3.14083 0.00000 -0.00002 0.00058 0.00056 3.14140 D28 -0.00033 0.00000 -0.00001 0.00023 0.00022 -0.00011 D29 -3.11145 -0.00046 -0.00022 -0.00019 -0.00041 -3.11186 D30 -0.03000 0.00043 0.00026 -0.00083 -0.00057 -0.03056 D31 0.04007 -0.00046 -0.00022 -0.00099 -0.00121 0.03886 D32 3.12153 0.00043 0.00027 -0.00163 -0.00137 3.12016 D33 -1.63363 0.00173 0.00000 0.00000 0.00000 -1.63363 D34 1.56642 0.00087 -0.00047 0.00035 -0.00012 1.56631 D35 1.56608 0.00087 -0.00047 0.00062 0.00015 1.56623 D36 -1.51705 0.00001 -0.00094 0.00097 0.00004 -1.51702 D37 -3.11394 -0.00046 -0.00022 -0.00036 -0.00058 -3.11452 D38 0.03610 -0.00045 -0.00021 -0.00125 -0.00147 0.03464 D39 -0.03287 0.00044 0.00027 -0.00071 -0.00044 -0.03331 D40 3.11717 0.00044 0.00027 -0.00160 -0.00132 3.11584 D41 -0.00761 0.00000 0.00030 -0.01122 -0.01091 -0.01852 D42 3.13469 -0.00001 0.00030 -0.01107 -0.01077 3.12392 D43 3.12574 0.00000 0.00030 -0.01035 -0.01005 3.11569 D44 -0.01515 -0.00001 0.00030 -0.01021 -0.00991 -0.02505 D45 3.14152 -0.00001 0.00002 -0.00079 -0.00077 3.14074 D46 -0.00200 0.00000 0.00005 -0.00141 -0.00137 -0.00336 D47 -0.00078 0.00000 0.00002 -0.00093 -0.00091 -0.00169 D48 3.13890 0.00000 0.00005 -0.00156 -0.00151 3.13739 D49 -3.14126 0.00001 -0.00002 0.00071 0.00069 -3.14058 D50 0.00051 0.00000 -0.00001 0.00047 0.00046 0.00097 D51 0.00099 0.00000 -0.00002 0.00084 0.00082 0.00181 D52 -3.14042 0.00000 -0.00001 0.00060 0.00059 -3.13983 D53 0.00017 0.00000 -0.00001 0.00045 0.00044 0.00061 D54 3.14103 0.00000 0.00001 0.00009 0.00010 3.14113 D55 -3.13952 0.00000 -0.00004 0.00107 0.00103 -3.13849 D56 0.00135 0.00000 -0.00002 0.00071 0.00069 0.00203 D57 0.00025 0.00000 -0.00001 0.00016 0.00015 0.00041 D58 3.14130 0.00000 0.00001 -0.00026 -0.00025 3.14105 D59 -3.14061 0.00000 -0.00002 0.00052 0.00050 -3.14011 D60 0.00044 0.00000 -0.00001 0.00010 0.00009 0.00053 D61 -0.00004 0.00000 0.00001 -0.00025 -0.00025 -0.00029 D62 3.14107 0.00000 0.00001 -0.00039 -0.00038 3.14069 D63 -3.14109 0.00000 -0.00001 0.00017 0.00016 -3.14093 D64 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D65 -0.00060 0.00000 0.00001 -0.00026 -0.00025 -0.00085 D66 3.14081 0.00000 0.00000 -0.00002 -0.00002 3.14079 D67 3.14148 0.00000 0.00000 -0.00013 -0.00012 3.14135 D68 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00019 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.035405 0.001800 NO RMS Displacement 0.011381 0.001200 NO Predicted change in Energy=-6.035202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398016 0.875852 -0.050591 2 6 0 2.250225 1.036284 1.326403 3 6 0 1.338030 0.257032 2.059377 4 6 0 0.574348 -0.694647 1.357666 5 6 0 0.720422 -0.856273 -0.016769 6 6 0 1.632912 -0.072384 -0.729641 7 1 0 1.744154 -0.201458 -1.802801 8 1 0 0.119212 -1.597939 -0.536423 9 1 0 -0.140940 -1.314855 1.890278 10 6 0 1.229456 0.476336 3.510410 11 6 0 0.435143 -0.168541 4.380067 12 6 0 0.364495 0.144612 5.828545 13 6 0 1.092291 -0.479502 6.768624 14 6 0 1.063341 -0.256462 8.222890 15 6 0 0.242548 0.702411 8.846012 16 6 0 0.257890 0.867079 10.227744 17 6 0 1.093504 0.079709 11.026051 18 6 0 1.914520 -0.874647 10.425434 19 6 0 1.897856 -1.038052 9.041012 20 1 0 2.541201 -1.783636 8.579054 21 1 0 2.569541 -1.492882 11.033760 22 1 0 1.103050 0.211593 12.104593 23 1 0 -0.384615 1.614468 10.686165 24 1 0 -0.412281 1.327007 8.245226 25 1 0 1.799368 -1.240602 6.438127 26 1 0 -0.371631 0.895738 6.122002 27 1 0 -0.250479 -0.938539 4.020732 28 1 0 1.885510 1.252676 3.904601 29 1 0 2.850440 1.777459 1.849461 30 1 0 3.111155 1.492165 -0.591810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394165 0.000000 3 C 2.440999 1.405910 0.000000 4 C 2.788444 2.409493 1.407587 0.000000 5 C 2.411581 2.779601 2.435420 1.391594 0.000000 6 C 1.394864 2.416100 2.823844 2.421698 1.398323 7 H 2.158326 3.402945 3.910444 3.405912 2.160260 8 H 3.398327 3.866584 3.415350 2.147245 1.086997 9 H 3.874593 3.400511 2.164896 1.086265 2.142211 10 C 3.769068 2.474953 1.471522 2.536666 3.804728 11 C 4.957253 3.751131 2.526246 3.071006 4.459432 12 C 6.263718 4.961888 3.894488 4.553807 5.941057 13 C 7.074151 5.766818 4.772827 5.439947 6.806013 14 C 8.456595 7.116278 6.190964 6.896552 8.268577 15 C 9.155636 7.790170 6.888894 7.624775 9.011479 16 C 10.498781 9.123152 8.262027 9.012071 10.398747 17 C 11.181574 9.815101 8.971760 9.713230 11.088694 18 C 10.632268 9.303586 8.461912 9.168036 10.510273 19 C 9.304324 7.996388 7.122772 7.804064 9.135798 20 H 9.031288 7.787012 6.936724 7.563257 8.835351 21 H 11.335923 10.036504 9.225961 9.911850 11.222241 22 H 12.242005 10.870395 10.048067 10.798020 12.174324 23 H 11.116048 9.740730 8.901214 9.657770 11.039859 24 H 8.770513 7.419135 6.517144 7.245620 8.620342 25 H 6.851367 5.614018 4.650720 5.254505 6.555724 26 H 6.765520 5.467326 4.453741 5.111077 6.476623 27 H 5.184807 4.172871 2.792789 2.798526 4.153413 28 H 4.006021 2.612843 2.167001 3.463826 4.602417 29 H 2.151227 1.087745 2.154796 3.396139 3.867342 30 H 1.086888 2.151412 3.420280 3.875305 3.400211 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157763 2.488838 0.000000 9 H 3.399156 4.293258 2.456968 0.000000 10 C 4.294404 5.380941 4.681038 2.776901 0.000000 11 C 5.249097 6.320004 5.129802 2.800886 1.342797 12 C 6.683246 7.762775 6.603747 4.230303 2.496388 13 C 7.528745 8.600673 7.453959 5.100680 3.398294 14 C 8.972520 10.048932 8.911594 6.532417 4.772008 15 C 9.707037 10.792082 9.661103 7.252494 5.430815 16 C 11.083212 12.169009 11.043679 8.627471 6.798471 17 C 11.769044 12.848419 11.724102 9.323681 7.527328 18 C 11.187433 12.247937 11.131424 8.790199 7.078986 19 C 9.821832 10.877123 9.757270 7.440854 5.773014 20 H 9.508164 10.531928 9.433581 7.221729 5.702570 21 H 11.885819 12.927735 11.827268 9.538431 7.891416 22 H 12.848306 13.928289 12.807718 10.402394 8.599189 23 H 11.714799 12.798575 11.684173 9.274047 7.442583 24 H 9.310712 10.389864 9.271201 6.887557 5.083054 25 H 7.264251 8.306369 7.182963 4.945022 3.441541 26 H 7.204199 8.275440 7.126990 4.779899 3.091892 27 H 5.182995 6.199629 4.619432 2.166207 2.110097 28 H 4.826572 5.891429 5.564936 3.841382 1.090182 29 H 3.399421 4.298720 4.954328 4.302607 2.660688 30 H 2.156852 2.490692 4.301574 4.961476 4.626111 11 12 13 14 15 11 C 0.000000 12 C 1.483626 0.000000 13 C 2.496747 1.342741 0.000000 14 C 3.894824 2.526289 1.471555 0.000000 15 C 4.554153 3.071012 2.536636 1.407629 0.000000 16 C 5.941318 4.459403 3.804605 2.435269 1.391595 17 C 6.683126 5.248784 4.293996 2.823408 2.421663 18 C 6.263674 4.957102 3.768881 2.440872 2.788759 19 C 4.961853 3.750978 2.474805 1.405924 2.409830 20 H 4.967444 4.002685 2.660407 2.154805 3.396396 21 H 7.112043 5.885395 4.626077 3.420286 3.875622 22 H 7.762661 6.319709 5.380547 3.910021 3.405836 23 H 6.604392 5.130118 4.681142 3.415359 2.147404 24 H 4.230159 2.800319 2.776250 2.164564 1.086216 25 H 2.691846 2.085490 1.090165 2.166944 3.463654 26 H 2.194975 1.091874 2.110088 2.792927 2.799075 27 H 1.091832 2.195359 3.092678 4.455276 5.120461 28 H 2.085543 2.691254 3.439806 4.647696 5.236378 29 H 4.003067 4.967819 5.690618 6.924678 7.543776 30 H 5.885452 7.112032 7.882847 9.216843 9.895711 16 17 18 19 20 16 C 0.000000 17 C 1.398391 0.000000 18 C 2.411870 1.394849 0.000000 19 C 2.779811 2.415937 1.394132 0.000000 20 H 3.867555 3.399364 2.151304 1.087747 0.000000 21 H 3.400413 2.156801 1.086889 2.151528 2.472027 22 H 2.160213 1.086617 2.158234 3.402772 4.298679 23 H 1.086992 2.157740 3.398484 3.866790 4.954536 24 H 2.142672 3.399431 3.874867 3.400517 4.302395 25 H 4.602138 4.826025 4.005721 2.612611 2.329973 26 H 4.153822 5.182877 5.184619 4.172617 4.658406 27 H 6.484265 7.205388 6.761029 5.461543 5.411651 28 H 6.540640 7.260728 6.859126 5.624083 5.612453 29 H 8.817355 9.496262 9.025350 7.781577 7.620004 30 H 11.206900 11.876054 11.331964 10.033213 9.755023 21 22 23 24 25 21 H 0.000000 22 H 2.490485 0.000000 23 H 4.301568 2.488603 0.000000 24 H 4.961750 4.293610 2.457963 0.000000 25 H 4.666546 5.890888 5.564803 3.840523 0.000000 26 H 6.203334 6.199526 4.620425 2.166962 3.062208 27 H 7.579074 8.276693 7.138896 4.796377 3.183852 28 H 7.670130 8.302768 7.160584 4.911862 3.555645 29 H 9.753225 10.520126 9.411668 7.194031 5.591897 30 H 12.014896 12.917856 11.807967 9.514993 7.655640 26 27 28 29 30 26 H 0.000000 27 H 2.791879 0.000000 28 H 3.184173 3.062248 0.000000 29 H 5.423448 4.659053 2.330256 0.000000 30 H 7.586884 6.203584 4.666613 2.471673 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3879927 0.1441543 0.1440722 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9808962560 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000047 0.000290 0.000027 Rot= 1.000000 -0.000018 -0.000009 -0.000005 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101562955 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001507 0.000005916 0.000006022 2 6 0.000000147 -0.000001695 -0.000002599 3 6 0.000004451 0.000003807 -0.000001740 4 6 -0.000004302 -0.000004215 0.000005252 5 6 0.000003807 0.000005423 -0.000007243 6 6 -0.000005517 -0.000005162 -0.000000744 7 1 -0.000000043 0.000001231 -0.000000346 8 1 0.000000050 0.000000755 -0.000000816 9 1 0.000001454 0.000003305 0.000008284 10 6 0.001223104 -0.001094635 0.000292209 11 6 -0.001224141 0.002240027 -0.000528409 12 6 -0.001215766 -0.002271534 0.000415014 13 6 0.001219078 0.001128266 -0.000181035 14 6 0.000001114 -0.000000716 0.000003939 15 6 -0.000002021 0.000001748 -0.000005301 16 6 0.000004322 -0.000004136 0.000010580 17 6 -0.000005687 -0.000000040 -0.000001065 18 6 -0.000001698 0.000000921 -0.000002104 19 6 0.000001099 -0.000002780 -0.000003478 20 1 -0.000001852 -0.000001396 -0.000001194 21 1 -0.000002738 -0.000001637 0.000001633 22 1 -0.000000159 -0.000000199 0.000000699 23 1 0.000000386 -0.000000310 -0.000000869 24 1 0.000001198 -0.000003082 -0.000010131 25 1 -0.000001096 0.000000200 -0.000000916 26 1 0.000001483 -0.000001167 0.000006489 27 1 0.000000437 0.000002214 -0.000005527 28 1 -0.000000900 -0.000001968 0.000001029 29 1 0.000001032 0.000001652 0.000002180 30 1 0.000001251 -0.000000794 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271534 RMS 0.000461616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722839 RMS 0.000202812 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.38D-07 DEPred=-6.04D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.77D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00134 0.00761 0.01723 0.01817 Eigenvalues --- 0.01970 0.02036 0.02061 0.02083 0.02094 Eigenvalues --- 0.02147 0.02164 0.02171 0.02231 0.02328 Eigenvalues --- 0.02362 0.02477 0.02527 0.02573 0.02607 Eigenvalues --- 0.02657 0.02717 0.02771 0.02848 0.02918 Eigenvalues --- 0.02991 0.11933 0.11963 0.12053 0.12460 Eigenvalues --- 0.13111 0.13250 0.13604 0.14235 0.14881 Eigenvalues --- 0.15113 0.15404 0.15834 0.15916 0.16036 Eigenvalues --- 0.16321 0.16672 0.19103 0.20473 0.20836 Eigenvalues --- 0.21533 0.21993 0.22236 0.22654 0.23014 Eigenvalues --- 0.23389 0.25035 0.33028 0.33598 0.34185 Eigenvalues --- 0.34772 0.34879 0.35007 0.35082 0.35106 Eigenvalues --- 0.35162 0.35185 0.35208 0.35217 0.35228 Eigenvalues --- 0.35326 0.35414 0.35506 0.35723 0.37942 Eigenvalues --- 0.38618 0.41753 0.41835 0.42306 0.42868 Eigenvalues --- 0.44919 0.45641 0.46530 0.47876 0.48840 Eigenvalues --- 0.48986 0.57615 0.600231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.09894836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27499 -0.27499 Iteration 1 RMS(Cart)= 0.00450689 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00000 -0.00001 0.00001 0.00000 2.63459 R2 2.63591 0.00001 0.00000 0.00002 0.00002 2.63593 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65678 0.00000 0.00002 -0.00003 -0.00001 2.65677 R5 2.05554 0.00000 0.00000 0.00001 0.00000 2.05554 R6 2.65995 0.00000 0.00001 -0.00001 0.00000 2.65995 R7 2.78077 -0.00001 -0.00004 0.00005 0.00000 2.78078 R8 2.62973 0.00000 -0.00001 0.00001 0.00001 2.62974 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64245 0.00000 0.00001 -0.00002 -0.00001 2.64244 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00001 0.00000 2.05338 R13 2.53752 0.00000 0.00006 -0.00005 0.00001 2.53753 R14 2.06015 0.00000 0.00000 -0.00001 -0.00001 2.06014 R15 2.80365 -0.00001 -0.00018 0.00006 -0.00012 2.80353 R16 2.06326 0.00000 0.00001 -0.00001 0.00000 2.06327 R17 2.53741 0.00000 0.00005 -0.00003 0.00002 2.53743 R18 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R19 2.78084 -0.00001 -0.00004 0.00004 0.00000 2.78084 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.66003 -0.00001 0.00001 -0.00001 0.00000 2.66003 R22 2.65681 0.00000 0.00000 -0.00002 -0.00001 2.65680 R23 2.62973 0.00000 -0.00001 0.00001 0.00000 2.62973 R24 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R25 2.64258 -0.00001 0.00000 -0.00002 -0.00001 2.64256 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63588 0.00000 0.00001 0.00000 0.00001 2.63589 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63453 0.00000 0.00000 0.00002 0.00001 2.63454 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A2 2.08992 0.00000 0.00001 0.00001 0.00001 2.08994 A3 2.09782 0.00000 0.00000 -0.00001 -0.00002 2.09780 A4 2.11757 -0.00001 0.00000 -0.00003 -0.00003 2.11753 A5 2.08847 0.00000 0.00000 0.00003 0.00003 2.08850 A6 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A7 2.05653 0.00001 0.00000 0.00003 0.00004 2.05657 A8 2.07072 0.00002 0.00000 0.00007 0.00008 2.07080 A9 2.15593 -0.00003 -0.00001 -0.00010 -0.00011 2.15582 A10 2.11058 0.00000 0.00000 0.00000 -0.00001 2.11057 A11 2.09307 -0.00001 -0.00001 -0.00006 -0.00007 2.09300 A12 2.07953 0.00001 0.00001 0.00007 0.00008 2.07961 A13 2.10239 0.00000 0.00000 -0.00001 -0.00002 2.10237 A14 2.08674 0.00000 0.00001 0.00002 0.00003 2.08677 A15 2.09405 0.00000 -0.00001 -0.00001 -0.00001 2.09404 A16 2.08386 0.00000 0.00001 0.00001 0.00001 2.08388 A17 2.10064 0.00000 -0.00002 0.00001 -0.00001 2.10063 A18 2.09869 0.00000 0.00001 -0.00001 0.00000 2.09868 A19 2.22774 -0.00003 -0.00002 -0.00015 -0.00017 2.22758 A20 2.00234 0.00002 0.00001 0.00008 0.00009 2.00243 A21 2.05307 0.00001 0.00001 0.00007 0.00008 2.05314 A22 2.16410 0.00003 0.00013 0.00001 0.00014 2.16425 A23 2.09093 0.00003 -0.00007 -0.00005 -0.00012 2.09081 A24 2.02669 -0.00002 -0.00006 0.00002 -0.00004 2.02665 A25 2.16472 0.00003 0.00017 0.00005 0.00021 2.16493 A26 2.02606 -0.00002 0.00000 -0.00008 -0.00008 2.02598 A27 2.09094 0.00003 -0.00016 0.00001 -0.00015 2.09079 A28 2.22784 -0.00004 -0.00014 -0.00005 -0.00019 2.22765 A29 2.05309 0.00002 0.00007 0.00003 0.00010 2.05318 A30 2.00223 0.00002 0.00008 0.00002 0.00010 2.00234 A31 2.15579 -0.00003 -0.00007 -0.00005 -0.00012 2.15567 A32 2.07047 0.00002 0.00006 0.00004 0.00010 2.07057 A33 2.05693 0.00001 0.00001 0.00000 0.00002 2.05695 A34 2.11031 0.00000 0.00000 0.00001 0.00001 2.11031 A35 2.09253 -0.00001 -0.00003 -0.00005 -0.00008 2.09245 A36 2.08035 0.00001 0.00003 0.00004 0.00007 2.08041 A37 2.10225 0.00000 -0.00001 -0.00001 -0.00002 2.10224 A38 2.08701 0.00000 -0.00001 0.00001 0.00000 2.08701 A39 2.09392 0.00000 0.00002 0.00000 0.00001 2.09394 A40 2.08420 0.00000 0.00001 0.00000 0.00000 2.08421 A41 2.09849 0.00000 0.00001 -0.00001 0.00000 2.09850 A42 2.10049 0.00000 -0.00002 0.00001 -0.00001 2.10048 A43 2.09527 0.00000 0.00001 0.00001 0.00002 2.09529 A44 2.09775 0.00000 0.00000 -0.00003 -0.00003 2.09772 A45 2.09016 0.00000 -0.00001 0.00002 0.00001 2.09017 A46 2.11740 -0.00001 -0.00002 -0.00002 -0.00003 2.11737 A47 2.07714 0.00000 0.00003 -0.00002 0.00001 2.07716 A48 2.08864 0.00000 -0.00001 0.00003 0.00002 2.08866 D1 0.00009 0.00000 -0.00007 0.00000 -0.00007 0.00002 D2 3.14123 0.00000 0.00002 0.00002 0.00004 3.14127 D3 -3.14149 0.00000 -0.00007 0.00002 -0.00005 -3.14154 D4 -0.00035 0.00000 0.00002 0.00004 0.00006 -0.00029 D5 0.00005 0.00000 -0.00005 -0.00002 -0.00007 -0.00002 D6 3.14156 0.00000 0.00004 -0.00001 0.00003 -3.14159 D7 -3.14155 0.00000 -0.00005 -0.00004 -0.00009 3.14154 D8 -0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00003 D9 -0.00022 0.00000 0.00019 0.00003 0.00022 0.00000 D10 -3.14089 0.00000 0.00014 0.00007 0.00021 -3.14068 D11 -3.14136 0.00000 0.00010 0.00001 0.00010 -3.14126 D12 0.00115 0.00000 0.00005 0.00005 0.00010 0.00125 D13 0.00022 0.00000 -0.00019 -0.00004 -0.00023 -0.00001 D14 -3.14129 0.00000 -0.00038 -0.00004 -0.00042 3.14148 D15 3.14084 0.00000 -0.00014 -0.00009 -0.00022 3.14062 D16 -0.00066 0.00000 -0.00034 -0.00008 -0.00042 -0.00108 D17 -3.12917 0.00000 -0.00249 -0.00006 -0.00256 -3.13173 D18 0.00352 0.00000 -0.00228 -0.00003 -0.00230 0.00121 D19 0.01340 0.00000 -0.00254 -0.00002 -0.00256 0.01084 D20 -3.13710 0.00000 -0.00233 0.00002 -0.00231 -3.13941 D21 -0.00008 0.00000 0.00007 0.00003 0.00009 0.00001 D22 -3.14153 0.00000 -0.00003 0.00001 -0.00002 -3.14156 D23 3.14142 0.00000 0.00026 0.00002 0.00029 -3.14148 D24 -0.00003 0.00000 0.00016 0.00001 0.00017 0.00014 D25 -0.00005 0.00000 0.00005 0.00000 0.00006 0.00000 D26 -3.14156 0.00000 -0.00004 -0.00001 -0.00005 3.14158 D27 3.14140 0.00000 0.00015 0.00002 0.00018 3.14157 D28 -0.00011 0.00000 0.00006 0.00001 0.00007 -0.00004 D29 -3.11186 -0.00044 -0.00011 0.00037 0.00026 -3.11161 D30 -0.03056 0.00044 -0.00016 -0.00004 -0.00020 -0.03076 D31 0.03886 -0.00044 -0.00033 0.00033 0.00000 0.03885 D32 3.12016 0.00044 -0.00038 -0.00008 -0.00046 3.11970 D33 -1.63363 0.00172 0.00000 0.00000 0.00000 -1.63363 D34 1.56631 0.00088 -0.00003 0.00042 0.00038 1.56669 D35 1.56623 0.00088 0.00004 0.00040 0.00044 1.56668 D36 -1.51702 0.00003 0.00001 0.00082 0.00083 -1.51619 D37 -3.11452 -0.00044 -0.00016 0.00020 0.00004 -3.11448 D38 0.03464 -0.00044 -0.00040 -0.00005 -0.00046 0.03418 D39 -0.03331 0.00044 -0.00012 -0.00023 -0.00035 -0.03367 D40 3.11584 0.00044 -0.00036 -0.00049 -0.00085 3.11499 D41 -0.01852 0.00000 -0.00300 -0.00257 -0.00557 -0.02409 D42 3.12392 0.00000 -0.00296 -0.00250 -0.00546 3.11845 D43 3.11569 0.00000 -0.00276 -0.00232 -0.00508 3.11061 D44 -0.02505 0.00000 -0.00272 -0.00225 -0.00498 -0.03003 D45 3.14074 0.00000 -0.00021 -0.00009 -0.00030 3.14044 D46 -0.00336 0.00000 -0.00038 -0.00034 -0.00072 -0.00408 D47 -0.00169 0.00000 -0.00025 -0.00016 -0.00041 -0.00210 D48 3.13739 0.00000 -0.00041 -0.00041 -0.00082 3.13657 D49 -3.14058 0.00000 0.00019 0.00014 0.00032 -3.14025 D50 0.00097 0.00000 0.00013 0.00002 0.00015 0.00112 D51 0.00181 0.00000 0.00023 0.00020 0.00043 0.00224 D52 -3.13983 0.00000 0.00016 0.00009 0.00025 -3.13958 D53 0.00061 0.00000 0.00012 0.00002 0.00014 0.00075 D54 3.14113 0.00000 0.00003 -0.00008 -0.00005 3.14108 D55 -3.13849 0.00000 0.00028 0.00027 0.00055 -3.13793 D56 0.00203 0.00000 0.00019 0.00017 0.00036 0.00240 D57 0.00041 0.00000 0.00004 0.00008 0.00012 0.00053 D58 3.14105 0.00000 -0.00007 -0.00003 -0.00010 3.14094 D59 -3.14011 0.00000 0.00014 0.00018 0.00031 -3.13980 D60 0.00053 0.00000 0.00003 0.00006 0.00009 0.00062 D61 -0.00029 0.00000 -0.00007 -0.00004 -0.00010 -0.00039 D62 3.14069 0.00000 -0.00010 -0.00005 -0.00015 3.14054 D63 -3.14093 0.00000 0.00004 0.00008 0.00012 -3.14081 D64 0.00005 0.00000 0.00001 0.00007 0.00007 0.00013 D65 -0.00085 0.00000 -0.00007 -0.00011 -0.00018 -0.00102 D66 3.14079 0.00000 -0.00001 0.00001 0.00000 3.14079 D67 3.14135 0.00000 -0.00003 -0.00009 -0.00013 3.14123 D68 -0.00019 0.00000 0.00003 0.00002 0.00005 -0.00014 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.015370 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy=-5.905330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394200 0.879325 -0.051668 2 6 0 2.247129 1.039407 1.325444 3 6 0 1.338253 0.257129 2.059299 4 6 0 0.577352 -0.697404 1.358442 5 6 0 0.722706 -0.858674 -0.016114 6 6 0 1.631757 -0.071643 -0.729910 7 1 0 1.742487 -0.200468 -1.803153 8 1 0 0.123722 -1.602587 -0.535129 9 1 0 -0.135025 -1.320219 1.891910 10 6 0 1.229962 0.476299 3.510374 11 6 0 0.436510 -0.169514 4.380133 12 6 0 0.365505 0.143408 5.828581 13 6 0 1.093958 -0.479747 6.768800 14 6 0 1.064308 -0.256485 8.223018 15 6 0 0.246802 0.705929 8.845002 16 6 0 0.260897 0.870513 10.226759 17 6 0 1.092081 0.079625 11.026199 18 6 0 1.910028 -0.878060 10.426684 19 6 0 1.894642 -1.041368 9.042229 20 1 0 2.535577 -1.789558 8.581136 21 1 0 2.561693 -1.498940 11.035921 22 1 0 1.100753 0.211504 12.104750 23 1 0 -0.378974 1.620707 10.684279 24 1 0 -0.404148 1.333600 8.243203 25 1 0 1.801737 -1.240312 6.438581 26 1 0 -0.371813 0.893347 6.122076 27 1 0 -0.248496 -0.940018 4.020701 28 1 0 1.885155 1.253441 3.904403 29 1 0 2.845215 1.782742 1.847881 30 1 0 3.104708 1.498020 -0.593628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394164 0.000000 3 C 2.440970 1.405902 0.000000 4 C 2.788444 2.409514 1.407588 0.000000 5 C 2.411597 2.779633 2.435417 1.391596 0.000000 6 C 1.394873 2.416111 2.823814 2.421685 1.398319 7 H 2.158329 3.402951 3.910414 3.405902 2.160254 8 H 3.398337 3.866617 3.415361 2.147266 1.086998 9 H 3.874593 3.400497 2.164854 1.086264 2.142261 10 C 3.769088 2.475003 1.471523 2.536590 3.804679 11 C 4.957164 3.751128 2.526150 3.070687 4.459130 12 C 6.263745 4.962012 3.894439 4.553459 5.940725 13 C 7.075062 5.767822 4.773056 5.439323 6.805621 14 C 8.457488 7.117228 6.191145 6.895936 8.268169 15 C 9.153804 7.788214 6.887558 7.624119 9.010763 16 C 10.497482 9.121790 8.261013 9.011412 10.398067 17 C 11.182762 9.816311 8.972034 9.712582 11.088260 18 C 10.635727 9.307142 8.463375 9.167425 10.510098 19 C 9.307931 8.000166 7.124392 7.803470 9.135666 20 H 9.037048 7.793030 6.939515 7.562721 8.835483 21 H 11.341024 10.041689 9.228234 9.911290 11.222267 22 H 12.243263 10.871663 10.048361 10.797370 12.173888 23 H 11.113087 9.737665 8.899353 9.657093 11.038997 24 H 8.765958 7.414258 6.514248 7.244878 8.619292 25 H 6.853263 5.616019 4.651371 5.253730 6.555383 26 H 6.765068 5.466980 4.453679 5.111127 6.476491 27 H 5.184404 4.172611 2.792495 2.797948 4.152798 28 H 4.006193 2.613018 2.167059 3.463821 4.602474 29 H 2.151247 1.087747 2.154792 3.396156 3.867377 30 H 1.086888 2.151419 3.420263 3.875305 3.400215 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157753 2.488819 0.000000 9 H 3.399176 4.293296 2.457072 0.000000 10 C 4.294379 5.380917 4.680986 2.776705 0.000000 11 C 5.248879 6.319776 5.129458 2.800362 1.342803 12 C 6.683071 7.762583 6.603315 4.229670 2.496434 13 C 7.529039 8.600987 7.453155 5.099103 3.398509 14 C 8.972797 10.049238 8.910771 6.530915 4.772151 15 C 9.705754 10.790822 9.660811 7.252348 5.429327 16 C 11.082215 12.168027 11.043246 8.627037 6.797375 17 C 11.769461 12.848882 11.723134 9.322048 7.527548 18 C 11.189161 12.249740 11.130013 8.787498 7.080404 19 C 9.823653 10.878997 9.755866 7.438035 5.774645 20 H 9.511240 10.535068 9.431771 7.217904 5.705380 21 H 11.888512 12.930543 11.825550 9.535049 7.893600 22 H 12.848760 13.928795 12.806719 10.400741 8.599425 23 H 11.712847 12.796610 11.684068 9.274390 7.440649 24 H 9.307866 10.387044 9.271406 6.888694 5.079857 25 H 7.265118 8.307284 7.181895 4.942636 3.442104 26 H 7.203833 8.275020 7.126965 4.780193 3.092022 27 H 5.182445 6.199051 4.618781 2.165451 2.110030 28 H 4.826687 5.891553 5.564979 3.841221 1.090177 29 H 3.399445 4.298742 4.954363 4.302573 2.660774 30 H 2.156849 2.490675 4.301565 4.961475 4.626167 11 12 13 14 15 11 C 0.000000 12 C 1.483564 0.000000 13 C 2.496841 1.342751 0.000000 14 C 3.894799 2.526177 1.471555 0.000000 15 C 4.553839 3.070720 2.536556 1.407629 0.000000 16 C 5.941004 4.459102 3.804559 2.435276 1.391595 17 C 6.682966 5.248544 4.293989 2.823396 2.421646 18 C 6.263711 4.956965 3.768917 2.440849 2.788738 19 C 4.961997 3.750932 2.474871 1.405917 2.409839 20 H 4.967801 4.002765 2.660532 2.154807 3.396406 21 H 7.112192 5.885315 4.626155 3.420275 3.875602 22 H 7.762480 6.319456 5.380542 3.910011 3.405825 23 H 6.603951 5.129763 4.681069 3.415365 2.147406 24 H 4.229583 2.799880 2.776043 2.164518 1.086217 25 H 2.692148 2.085556 1.090163 2.167010 3.463602 26 H 2.194864 1.091873 2.110007 2.792582 2.798596 27 H 1.091834 2.195276 3.092909 4.455349 5.121361 28 H 2.085591 2.691462 3.440161 4.648021 5.233879 29 H 4.003182 4.968133 5.692206 6.926214 7.541285 30 H 5.885426 7.112170 7.884163 9.218175 9.893572 16 17 18 19 20 16 C 0.000000 17 C 1.398383 0.000000 18 C 2.411869 1.394853 0.000000 19 C 2.779842 2.415961 1.394139 0.000000 20 H 3.867586 3.399391 2.151323 1.087747 0.000000 21 H 3.400399 2.156785 1.086889 2.151543 2.472066 22 H 2.160209 1.086618 2.158236 3.402791 4.298700 23 H 1.086991 2.157741 3.398488 3.866821 4.954566 24 H 2.142714 3.399443 3.874847 3.400492 4.302359 25 H 4.602180 4.826187 4.005986 2.612889 2.330393 26 H 4.153223 5.182234 5.184046 4.172198 4.658098 27 H 6.484802 7.205124 6.760154 5.460682 5.410207 28 H 6.538886 7.261322 6.861783 5.627033 5.617359 29 H 8.815694 9.498189 9.030521 7.787030 7.628494 30 H 11.205436 11.877831 11.336679 10.038052 9.762601 21 22 23 24 25 21 H 0.000000 22 H 2.490454 0.000000 23 H 4.301554 2.488610 0.000000 24 H 4.961730 4.293642 2.458030 0.000000 25 H 4.666900 5.891063 5.564790 3.840262 0.000000 26 H 6.202771 6.198851 4.619827 2.166576 3.062189 27 H 7.577787 8.276371 7.139861 4.798238 3.184301 28 H 7.674103 8.303410 7.157366 4.906376 3.556378 29 H 9.760630 10.522134 9.407634 7.187506 5.594840 30 H 12.021773 12.919743 11.804333 9.509400 7.658209 26 27 28 29 30 26 H 0.000000 27 H 2.791454 0.000000 28 H 3.184596 3.062231 0.000000 29 H 5.423010 4.658929 2.330484 0.000000 30 H 7.586337 6.203228 4.666841 2.471713 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3890474 0.1441200 0.1440908 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9826563185 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000044 0.000219 0.000034 Rot= 1.000000 -0.000009 -0.000007 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101563024 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000791 0.000000577 0.000000194 2 6 0.000000059 -0.000000983 -0.000000727 3 6 -0.000000291 0.000001994 0.000002615 4 6 -0.000000120 0.000000993 -0.000002051 5 6 0.000001007 0.000002547 -0.000001371 6 6 0.000001937 0.000001425 0.000000387 7 1 -0.000000005 0.000001462 0.000000022 8 1 -0.000000771 0.000001171 0.000001040 9 1 -0.000000243 0.000001334 -0.000002135 10 6 0.001223580 -0.001106218 0.000298924 11 6 -0.001227256 0.002237061 -0.000553167 12 6 -0.001209602 -0.002270100 0.000444858 13 6 0.001215168 0.001139007 -0.000195532 14 6 -0.000001334 -0.000001497 0.000005502 15 6 0.000000186 -0.000000309 -0.000004863 16 6 0.000000803 -0.000001380 0.000003261 17 6 -0.000002127 -0.000000257 -0.000000059 18 6 -0.000000677 -0.000000968 -0.000001100 19 6 -0.000001187 -0.000002010 0.000000655 20 1 -0.000001138 -0.000001394 -0.000000467 21 1 -0.000001574 -0.000002545 -0.000000377 22 1 -0.000000719 -0.000001261 -0.000000185 23 1 0.000000418 0.000000096 -0.000000206 24 1 0.000000222 -0.000000172 -0.000001832 25 1 -0.000000190 -0.000000631 -0.000000339 26 1 -0.000000555 0.000000828 0.000003889 27 1 0.000000412 0.000000793 0.000001302 28 1 0.000000258 0.000000330 0.000000568 29 1 0.000001467 -0.000000001 0.000000405 30 1 0.000001483 0.000000109 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270100 RMS 0.000462524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731009 RMS 0.000203641 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.91D-08 DEPred=-5.91D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.19D-02 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00036 0.00141 0.00756 0.01724 0.01817 Eigenvalues --- 0.01970 0.02035 0.02061 0.02084 0.02094 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02328 Eigenvalues --- 0.02362 0.02477 0.02525 0.02573 0.02607 Eigenvalues --- 0.02657 0.02717 0.02771 0.02849 0.02918 Eigenvalues --- 0.02994 0.11952 0.11967 0.12065 0.12456 Eigenvalues --- 0.13133 0.13251 0.13621 0.14244 0.14801 Eigenvalues --- 0.15079 0.15376 0.15821 0.15902 0.16043 Eigenvalues --- 0.16235 0.16975 0.19017 0.20552 0.20770 Eigenvalues --- 0.21261 0.21994 0.22249 0.22729 0.23297 Eigenvalues --- 0.23441 0.25430 0.32951 0.33837 0.34338 Eigenvalues --- 0.34765 0.34882 0.35015 0.35082 0.35106 Eigenvalues --- 0.35164 0.35185 0.35208 0.35217 0.35228 Eigenvalues --- 0.35328 0.35409 0.35610 0.35772 0.38116 Eigenvalues --- 0.38636 0.41757 0.41878 0.42300 0.43004 Eigenvalues --- 0.44918 0.45640 0.46531 0.47876 0.48842 Eigenvalues --- 0.48984 0.57637 0.600871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.94206048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18759 -0.17377 -0.01383 Iteration 1 RMS(Cart)= 0.00174362 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R2 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65995 0.00000 0.00000 0.00000 0.00000 2.65996 R7 2.78078 0.00000 0.00000 0.00000 0.00000 2.78078 R8 2.62974 0.00000 0.00000 0.00000 0.00000 2.62973 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53753 0.00000 0.00001 -0.00001 0.00000 2.53753 R14 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R15 2.80353 0.00001 -0.00003 0.00004 0.00001 2.80354 R16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R17 2.53743 -0.00001 0.00001 -0.00001 -0.00001 2.53742 R18 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R19 2.78084 0.00000 0.00000 0.00001 0.00001 2.78084 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.66003 0.00000 0.00000 0.00000 0.00000 2.66003 R22 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R23 2.62973 0.00000 0.00000 0.00000 0.00000 2.62973 R24 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R25 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63589 0.00000 0.00000 0.00000 0.00001 2.63590 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 2.11753 0.00000 -0.00001 0.00001 0.00000 2.11753 A5 2.08850 0.00000 0.00001 -0.00001 0.00000 2.08850 A6 2.07715 0.00000 0.00000 0.00000 0.00000 2.07716 A7 2.05657 0.00000 0.00001 0.00000 0.00000 2.05657 A8 2.07080 0.00000 0.00001 -0.00001 0.00000 2.07080 A9 2.15582 0.00001 -0.00002 0.00002 0.00000 2.15581 A10 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A11 2.09300 0.00000 -0.00001 0.00000 -0.00001 2.09299 A12 2.07961 0.00000 0.00002 0.00000 0.00001 2.07962 A13 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A14 2.08677 0.00000 0.00001 -0.00001 0.00000 2.08677 A15 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A16 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A17 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A18 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A19 2.22758 0.00001 -0.00003 0.00003 0.00000 2.22758 A20 2.00243 0.00000 0.00002 -0.00002 0.00000 2.00243 A21 2.05314 0.00000 0.00001 -0.00001 0.00000 2.05315 A22 2.16425 0.00001 0.00003 -0.00003 0.00001 2.16425 A23 2.09081 0.00005 -0.00003 0.00002 0.00000 2.09081 A24 2.02665 -0.00001 -0.00001 0.00000 -0.00001 2.02664 A25 2.16493 0.00001 0.00005 0.00000 0.00005 2.16498 A26 2.02598 -0.00001 -0.00002 0.00000 -0.00002 2.02596 A27 2.09079 0.00004 -0.00004 0.00000 -0.00003 2.09076 A28 2.22765 -0.00001 -0.00004 -0.00003 -0.00007 2.22758 A29 2.05318 0.00001 0.00002 0.00002 0.00004 2.05322 A30 2.00234 0.00001 0.00002 0.00001 0.00004 2.00237 A31 2.15567 -0.00001 -0.00003 -0.00002 -0.00004 2.15563 A32 2.07057 0.00001 0.00002 0.00001 0.00003 2.07060 A33 2.05695 0.00000 0.00000 0.00001 0.00001 2.05696 A34 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A35 2.09245 0.00000 -0.00002 0.00000 -0.00002 2.09244 A36 2.08041 0.00000 0.00001 0.00000 0.00002 2.08043 A37 2.10224 0.00000 0.00000 0.00000 -0.00001 2.10223 A38 2.08701 0.00000 0.00000 0.00000 0.00000 2.08702 A39 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A40 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A41 2.09850 0.00000 0.00000 -0.00001 0.00000 2.09849 A42 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A43 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A44 2.09772 0.00000 -0.00001 0.00000 0.00000 2.09772 A45 2.09017 0.00000 0.00000 0.00000 0.00000 2.09018 A46 2.11737 0.00000 -0.00001 0.00000 -0.00001 2.11736 A47 2.07716 0.00000 0.00000 0.00000 0.00000 2.07716 A48 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 D1 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 D2 3.14127 0.00000 0.00001 0.00000 0.00001 3.14128 D3 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D4 -0.00029 0.00000 0.00001 -0.00001 0.00001 -0.00028 D5 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D6 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D7 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14152 D8 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D9 0.00000 0.00000 0.00005 -0.00001 0.00004 0.00003 D10 -3.14068 0.00000 0.00005 -0.00001 0.00004 -3.14064 D11 -3.14126 0.00000 0.00002 0.00000 0.00002 -3.14124 D12 0.00125 0.00000 0.00002 0.00000 0.00002 0.00127 D13 -0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00005 D14 3.14148 0.00000 -0.00010 0.00002 -0.00008 3.14140 D15 3.14062 0.00000 -0.00005 0.00001 -0.00004 3.14058 D16 -0.00108 0.00000 -0.00010 0.00002 -0.00008 -0.00116 D17 -3.13173 0.00000 -0.00061 0.00018 -0.00042 -3.13215 D18 0.00121 0.00000 -0.00055 0.00021 -0.00034 0.00088 D19 0.01084 0.00000 -0.00061 0.00018 -0.00042 0.01041 D20 -3.13941 0.00000 -0.00055 0.00021 -0.00034 -3.13975 D21 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D22 -3.14156 0.00000 -0.00001 0.00000 0.00000 -3.14156 D23 -3.14148 0.00000 0.00007 -0.00001 0.00005 -3.14142 D24 0.00014 0.00000 0.00004 0.00000 0.00004 0.00017 D25 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 D26 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D27 3.14157 0.00000 0.00004 -0.00001 0.00003 -3.14158 D28 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00002 D29 -3.11161 -0.00044 0.00004 0.00007 0.00012 -3.11149 D30 -0.03076 0.00044 -0.00004 0.00005 0.00000 -0.03076 D31 0.03885 -0.00044 -0.00002 0.00005 0.00003 0.03888 D32 3.11970 0.00044 -0.00010 0.00002 -0.00009 3.11961 D33 -1.63363 0.00173 0.00000 0.00000 0.00000 -1.63363 D34 1.56669 0.00088 0.00007 0.00008 0.00015 1.56684 D35 1.56668 0.00088 0.00008 0.00003 0.00011 1.56679 D36 -1.51619 0.00003 0.00016 0.00011 0.00026 -1.51593 D37 -3.11448 -0.00044 0.00000 0.00001 0.00001 -3.11447 D38 0.03418 -0.00044 -0.00011 -0.00012 -0.00023 0.03395 D39 -0.03367 0.00044 -0.00007 -0.00008 -0.00015 -0.03381 D40 3.11499 0.00044 -0.00018 -0.00021 -0.00039 3.11461 D41 -0.02409 0.00000 -0.00120 -0.00143 -0.00262 -0.02672 D42 3.11845 0.00000 -0.00117 -0.00138 -0.00255 3.11590 D43 3.11061 0.00000 -0.00109 -0.00130 -0.00239 3.10822 D44 -0.03003 0.00000 -0.00107 -0.00125 -0.00232 -0.03235 D45 3.14044 0.00000 -0.00007 -0.00005 -0.00012 3.14033 D46 -0.00408 0.00000 -0.00015 -0.00016 -0.00031 -0.00439 D47 -0.00210 0.00000 -0.00009 -0.00010 -0.00018 -0.00228 D48 3.13657 0.00000 -0.00018 -0.00021 -0.00038 3.13618 D49 -3.14025 0.00000 0.00007 0.00006 0.00013 -3.14012 D50 0.00112 0.00000 0.00003 0.00003 0.00006 0.00118 D51 0.00224 0.00000 0.00009 0.00010 0.00019 0.00243 D52 -3.13958 0.00000 0.00006 0.00007 0.00013 -3.13945 D53 0.00075 0.00000 0.00003 0.00003 0.00006 0.00081 D54 3.14108 0.00000 -0.00001 -0.00002 -0.00003 3.14105 D55 -3.13793 0.00000 0.00012 0.00014 0.00026 -3.13767 D56 0.00240 0.00000 0.00008 0.00009 0.00017 0.00256 D57 0.00053 0.00000 0.00002 0.00003 0.00005 0.00058 D58 3.14094 0.00000 -0.00002 -0.00002 -0.00004 3.14090 D59 -3.13980 0.00000 0.00007 0.00008 0.00015 -3.13965 D60 0.00062 0.00000 0.00002 0.00004 0.00006 0.00067 D61 -0.00039 0.00000 -0.00002 -0.00002 -0.00005 -0.00044 D62 3.14054 0.00000 -0.00003 -0.00004 -0.00007 3.14047 D63 -3.14081 0.00000 0.00002 0.00002 0.00005 -3.14076 D64 0.00013 0.00000 0.00001 0.00001 0.00002 0.00015 D65 -0.00102 0.00000 -0.00004 -0.00005 -0.00008 -0.00111 D66 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D67 3.14123 0.00000 -0.00003 -0.00003 -0.00006 3.14117 D68 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006395 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-7.666176D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392945 0.880620 -0.051875 2 6 0 2.245929 1.040497 1.325266 3 6 0 1.338111 0.257125 2.059264 4 6 0 0.578251 -0.698326 1.358528 5 6 0 0.723547 -0.859390 -0.016056 6 6 0 1.631517 -0.071244 -0.729999 7 1 0 1.742203 -0.199909 -1.803266 8 1 0 0.125381 -1.604028 -0.534974 9 1 0 -0.133235 -1.322044 1.892132 10 6 0 1.229783 0.476165 3.510357 11 6 0 0.436924 -0.170298 4.380170 12 6 0 0.365696 0.142611 5.828615 13 6 0 1.094690 -0.479847 6.768870 14 6 0 1.064768 -0.256449 8.223066 15 6 0 0.248606 0.707413 8.844572 16 6 0 0.262218 0.872004 10.226332 17 6 0 1.091624 0.079725 11.026239 18 6 0 1.908329 -0.879312 10.427186 19 6 0 1.893437 -1.042620 9.042726 20 1 0 2.533403 -1.791859 8.581989 21 1 0 2.558654 -1.501235 11.036791 22 1 0 1.099953 0.211636 12.104788 23 1 0 -0.376569 1.623349 10.683479 24 1 0 -0.400764 1.336328 8.242366 25 1 0 1.802983 -1.239979 6.438756 26 1 0 -0.372369 0.891817 6.122109 27 1 0 -0.247509 -0.941331 4.020778 28 1 0 1.884343 1.253868 3.904330 29 1 0 2.843214 1.784540 1.847611 30 1 0 3.102615 1.500174 -0.593950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.440968 1.405901 0.000000 4 C 2.788444 2.409515 1.407588 0.000000 5 C 2.411599 2.779633 2.435415 1.391594 0.000000 6 C 1.394873 2.416110 2.823810 2.421683 1.398320 7 H 2.158328 3.402949 3.910410 3.405899 2.160254 8 H 3.398339 3.866617 3.415359 2.147264 1.086998 9 H 3.874594 3.400494 2.164848 1.086264 2.142266 10 C 3.769088 2.475004 1.471524 2.536590 3.804677 11 C 4.957164 3.751128 2.526151 3.070685 4.459126 12 C 6.263749 4.962018 3.894446 4.553463 5.940727 13 C 7.075231 5.767983 4.773131 5.439324 6.805661 14 C 8.457637 7.117363 6.191198 6.895929 8.268198 15 C 9.152866 7.787183 6.886958 7.624016 9.010614 16 C 10.496742 9.120991 8.260546 9.011312 10.397935 17 C 11.182999 9.816536 8.972116 9.712545 11.088268 18 C 10.636866 9.308307 8.463968 9.167465 10.510252 19 C 9.309141 8.001425 7.125059 7.803534 9.135849 20 H 9.039107 7.795185 6.940677 7.562857 8.835805 21 H 11.342804 10.043501 9.229169 9.911379 11.222522 22 H 12.243522 10.871907 10.048450 10.797329 12.173892 23 H 11.111691 9.736188 8.898527 9.656944 11.038763 24 H 8.763955 7.412069 6.512996 7.244688 8.618978 25 H 6.853706 5.616454 4.651600 5.253767 6.555503 26 H 6.764996 5.466927 4.453683 5.111158 6.476483 27 H 5.184400 4.172608 2.792494 2.797946 4.152793 28 H 4.006189 2.613015 2.167057 3.463820 4.602471 29 H 2.151246 1.087747 2.154792 3.396157 3.867377 30 H 1.086888 2.151419 3.420261 3.875305 3.400216 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157755 2.488821 0.000000 9 H 3.399179 4.293300 2.457080 0.000000 10 C 4.294376 5.380914 4.680984 2.776694 0.000000 11 C 5.248876 6.319772 5.129453 2.800346 1.342802 12 C 6.683072 7.762583 6.603315 4.229663 2.496443 13 C 7.529156 8.601114 7.453153 5.098988 3.398547 14 C 8.972897 10.049351 8.910763 6.530807 4.772168 15 C 9.705214 10.790298 9.660944 7.252650 5.428632 16 C 11.081782 12.167604 11.043331 8.627231 6.796852 17 C 11.769597 12.849033 11.723067 9.321864 7.527598 18 C 11.189834 12.250435 11.129828 8.786987 7.080979 19 C 9.824374 10.879732 9.755693 7.437505 5.775314 20 H 9.512468 10.536310 9.431483 7.217055 5.706558 21 H 11.889568 12.931633 11.825275 9.534316 7.894506 22 H 12.848905 13.928957 12.806640 10.400543 8.599482 23 H 11.712026 12.795791 11.684246 9.274823 7.439764 24 H 9.306705 10.385907 9.271689 6.889411 5.078432 25 H 7.265425 8.307609 7.181908 4.942416 3.442271 26 H 7.203779 8.274954 7.126974 4.780280 3.092072 27 H 5.182439 6.199044 4.618776 2.165442 2.110027 28 H 4.826682 5.891548 5.564975 3.841210 1.090177 29 H 3.399444 4.298740 4.954364 4.302569 2.660776 30 H 2.156848 2.490673 4.301566 4.961476 4.626168 11 12 13 14 15 11 C 0.000000 12 C 1.483569 0.000000 13 C 2.496871 1.342746 0.000000 14 C 3.894799 2.526133 1.471559 0.000000 15 C 4.553759 3.070621 2.536530 1.407629 0.000000 16 C 5.940919 4.458995 3.804543 2.435275 1.391594 17 C 6.682916 5.248449 4.293986 2.823386 2.421640 18 C 6.263715 4.956904 3.768932 2.440839 2.788735 19 C 4.962036 3.750903 2.474900 1.405916 2.409845 20 H 4.967893 4.002774 2.660577 2.154808 3.396411 21 H 7.112224 5.885269 4.626183 3.420268 3.875599 22 H 7.762422 6.319355 5.380539 3.910001 3.405818 23 H 6.603835 5.129644 4.681046 3.415366 2.147408 24 H 4.229444 2.799753 2.775980 2.164508 1.086217 25 H 2.692231 2.085575 1.090163 2.167038 3.463578 26 H 2.194856 1.091874 2.109982 2.792472 2.798467 27 H 1.091834 2.195273 3.092972 4.455374 5.121862 28 H 2.085592 2.691477 3.440190 4.648036 5.232613 29 H 4.003184 4.968140 5.692414 6.926394 7.539872 30 H 5.885428 7.112176 7.884375 9.218369 9.892398 16 17 18 19 20 16 C 0.000000 17 C 1.398382 0.000000 18 C 2.411873 1.394856 0.000000 19 C 2.779854 2.415966 1.394138 0.000000 20 H 3.867598 3.399399 2.151328 1.087747 0.000000 21 H 3.400401 2.156785 1.086890 2.151543 2.472075 22 H 2.160205 1.086618 2.158238 3.402794 4.298708 23 H 1.086992 2.157741 3.398493 3.866832 4.954578 24 H 2.142723 3.399444 3.874843 3.400490 4.302352 25 H 4.602190 4.826246 4.006089 2.613004 2.330565 26 H 4.153039 5.182013 5.183837 4.172041 4.657965 27 H 6.485129 7.205020 6.759700 5.460207 5.409391 28 H 6.537951 7.261446 6.862848 5.628237 5.619450 29 H 8.814603 9.498509 9.032122 7.788747 7.631412 30 H 11.204506 11.878154 11.338153 10.039593 9.765210 21 22 23 24 25 21 H 0.000000 22 H 2.490453 0.000000 23 H 4.301556 2.488608 0.000000 24 H 4.961726 4.293645 2.458048 0.000000 25 H 4.667035 5.891125 5.564779 3.840165 0.000000 26 H 6.202555 6.198615 4.619659 2.166537 3.062185 27 H 7.577102 8.276243 7.140436 4.799273 3.184388 28 H 7.675760 8.303555 7.155773 4.903780 3.556572 29 H 9.763110 10.522484 9.405613 7.184510 5.595392 30 H 12.024080 12.920098 11.802555 9.506892 7.658749 26 27 28 29 30 26 H 0.000000 27 H 2.791346 0.000000 28 H 3.184709 3.062229 0.000000 29 H 5.422939 4.658926 2.330481 0.000000 30 H 7.586242 6.203224 4.666839 2.471714 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3893467 0.1441131 0.1440924 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9823407050 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000083 0.000082 0.000023 Rot= 1.000000 -0.000002 -0.000006 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101563035 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000743 -0.000000004 -0.000000971 2 6 0.000000893 -0.000000193 0.000000058 3 6 0.000000632 0.000000624 0.000003322 4 6 -0.000000148 0.000001575 0.000000391 5 6 0.000001017 0.000002280 -0.000002722 6 6 0.000001112 0.000000974 0.000000667 7 1 0.000000339 0.000001154 -0.000000189 8 1 -0.000000689 0.000001436 0.000000769 9 1 -0.000000748 0.000001552 -0.000003016 10 6 0.001225958 -0.001103138 0.000297996 11 6 -0.001231801 0.002237065 -0.000548293 12 6 -0.001209939 -0.002272075 0.000436572 13 6 0.001215888 0.001139688 -0.000191592 14 6 -0.000000331 -0.000001689 0.000003510 15 6 0.000000679 -0.000001053 -0.000005164 16 6 0.000001005 -0.000001597 0.000003743 17 6 -0.000002063 -0.000000316 -0.000000331 18 6 -0.000001249 -0.000000669 0.000001111 19 6 -0.000002028 -0.000000892 -0.000001153 20 1 -0.000001318 -0.000001569 0.000000000 21 1 -0.000001555 -0.000002337 -0.000000597 22 1 -0.000000332 -0.000001566 0.000000170 23 1 0.000000541 -0.000000197 -0.000000284 24 1 0.000000204 0.000000393 -0.000000654 25 1 -0.000000295 -0.000000777 0.000000184 26 1 -0.000000391 0.000000615 0.000002863 27 1 0.000000547 0.000000822 0.000001276 28 1 0.000000300 0.000000003 0.000000812 29 1 0.000001458 -0.000000350 0.000000658 30 1 0.000001573 0.000000241 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272075 RMS 0.000462627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733220 RMS 0.000203893 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.05D-08 DEPred=-7.67D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.10D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00022 0.00166 0.00754 0.01724 0.01819 Eigenvalues --- 0.01967 0.02036 0.02061 0.02083 0.02094 Eigenvalues --- 0.02147 0.02164 0.02171 0.02232 0.02332 Eigenvalues --- 0.02362 0.02477 0.02525 0.02572 0.02607 Eigenvalues --- 0.02659 0.02720 0.02771 0.02847 0.02918 Eigenvalues --- 0.02989 0.11892 0.11968 0.12063 0.12398 Eigenvalues --- 0.13123 0.13252 0.13594 0.14197 0.14391 Eigenvalues --- 0.15023 0.15401 0.15811 0.15889 0.16027 Eigenvalues --- 0.16176 0.17166 0.18547 0.20384 0.20644 Eigenvalues --- 0.21058 0.21995 0.22249 0.22747 0.23242 Eigenvalues --- 0.23500 0.24782 0.32871 0.33725 0.34154 Eigenvalues --- 0.34748 0.34879 0.34992 0.35082 0.35106 Eigenvalues --- 0.35166 0.35186 0.35208 0.35217 0.35229 Eigenvalues --- 0.35327 0.35400 0.35518 0.35739 0.37789 Eigenvalues --- 0.38668 0.41735 0.41904 0.42289 0.42826 Eigenvalues --- 0.44940 0.45644 0.46557 0.47876 0.48869 Eigenvalues --- 0.48986 0.57623 0.600381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.93886736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96000 -0.92248 -0.06146 0.02394 Iteration 1 RMS(Cart)= 0.00193795 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R2 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65996 0.00000 0.00000 0.00000 0.00000 2.65996 R7 2.78078 0.00000 0.00001 0.00000 0.00000 2.78078 R8 2.62973 0.00000 0.00000 0.00000 0.00000 2.62973 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53753 0.00000 -0.00001 0.00001 0.00000 2.53753 R14 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R15 2.80354 0.00000 0.00002 -0.00001 0.00001 2.80355 R16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R17 2.53742 0.00000 -0.00001 0.00001 -0.00001 2.53742 R18 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R19 2.78084 0.00000 0.00001 0.00000 0.00001 2.78086 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.66003 0.00000 0.00000 0.00000 0.00000 2.66003 R22 2.65680 0.00000 0.00000 0.00000 0.00000 2.65679 R23 2.62973 0.00000 0.00000 0.00000 0.00000 2.62973 R24 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R25 2.64256 0.00000 0.00000 0.00000 -0.00001 2.64255 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63590 0.00000 0.00000 0.00000 0.00001 2.63590 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09779 A4 2.11753 0.00000 0.00000 0.00000 0.00000 2.11753 A5 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A6 2.07716 0.00000 0.00000 0.00000 0.00000 2.07716 A7 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A8 2.07080 0.00000 0.00000 0.00001 0.00001 2.07081 A9 2.15581 0.00001 -0.00001 -0.00001 -0.00001 2.15580 A10 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A11 2.09299 0.00000 -0.00001 0.00000 -0.00001 2.09298 A12 2.07962 0.00000 0.00001 0.00000 0.00001 2.07964 A13 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A14 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 A15 2.09404 0.00000 0.00000 0.00000 0.00000 2.09405 A16 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A17 2.10063 0.00000 0.00000 0.00000 0.00000 2.10062 A18 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A19 2.22758 0.00001 0.00000 -0.00002 -0.00002 2.22756 A20 2.00243 0.00000 0.00000 0.00001 0.00001 2.00244 A21 2.05315 0.00000 0.00000 0.00000 0.00001 2.05316 A22 2.16425 0.00001 0.00000 0.00000 0.00000 2.16426 A23 2.09081 0.00005 0.00000 -0.00001 -0.00001 2.09080 A24 2.02664 -0.00001 -0.00001 0.00001 0.00000 2.02664 A25 2.16498 0.00001 0.00004 0.00001 0.00005 2.16502 A26 2.02596 -0.00001 -0.00002 0.00001 -0.00001 2.02596 A27 2.09076 0.00004 -0.00002 -0.00002 -0.00005 2.09071 A28 2.22758 -0.00001 -0.00006 -0.00004 -0.00010 2.22748 A29 2.05322 0.00000 0.00003 0.00002 0.00005 2.05327 A30 2.00237 0.00000 0.00003 0.00002 0.00005 2.00242 A31 2.15563 -0.00001 -0.00004 -0.00002 -0.00006 2.15557 A32 2.07060 0.00001 0.00003 0.00002 0.00005 2.07065 A33 2.05696 0.00000 0.00001 0.00000 0.00001 2.05697 A34 2.11031 0.00000 0.00000 0.00000 0.00000 2.11032 A35 2.09244 0.00000 -0.00002 -0.00001 -0.00002 2.09242 A36 2.08043 0.00000 0.00001 0.00000 0.00002 2.08045 A37 2.10223 0.00000 -0.00001 0.00000 -0.00001 2.10223 A38 2.08702 0.00000 0.00000 0.00000 0.00000 2.08702 A39 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A40 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A42 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A43 2.09529 0.00000 0.00000 0.00000 0.00001 2.09530 A44 2.09772 0.00000 -0.00001 0.00000 -0.00001 2.09771 A45 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A46 2.11736 0.00000 -0.00001 0.00000 -0.00001 2.11734 A47 2.07716 0.00000 0.00000 0.00000 0.00001 2.07717 A48 2.08867 0.00000 0.00001 0.00000 0.00001 2.08867 D1 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 D2 3.14128 0.00000 0.00001 -0.00001 0.00000 3.14128 D3 -3.14155 0.00000 -0.00001 0.00002 0.00001 -3.14154 D4 -0.00028 0.00000 0.00001 -0.00001 -0.00001 -0.00029 D5 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00003 D6 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D7 3.14152 0.00000 -0.00001 0.00003 0.00001 3.14154 D8 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 D9 0.00003 0.00000 0.00003 -0.00007 -0.00004 -0.00001 D10 -3.14064 0.00000 0.00003 -0.00004 -0.00001 -3.14066 D11 -3.14124 0.00000 0.00002 -0.00004 -0.00002 -3.14126 D12 0.00127 0.00000 0.00002 -0.00001 0.00001 0.00128 D13 -0.00005 0.00000 -0.00003 0.00007 0.00004 -0.00001 D14 3.14140 0.00000 -0.00006 0.00014 0.00008 3.14148 D15 3.14058 0.00000 -0.00003 0.00004 0.00001 3.14059 D16 -0.00116 0.00000 -0.00006 0.00011 0.00005 -0.00110 D17 -3.13215 0.00000 -0.00028 0.00090 0.00061 -3.13154 D18 0.00088 0.00000 -0.00021 0.00081 0.00060 0.00148 D19 0.01041 0.00000 -0.00028 0.00093 0.00064 0.01105 D20 -3.13975 0.00000 -0.00021 0.00084 0.00063 -3.13911 D21 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 D22 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D23 -3.14142 0.00000 0.00004 -0.00010 -0.00006 -3.14148 D24 0.00017 0.00000 0.00003 -0.00006 -0.00004 0.00014 D25 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D26 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14158 D27 -3.14158 0.00000 0.00002 -0.00006 -0.00003 3.14157 D28 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 D29 -3.11149 -0.00044 0.00013 -0.00001 0.00012 -3.11137 D30 -0.03076 0.00044 0.00001 0.00006 0.00007 -0.03069 D31 0.03888 -0.00044 0.00006 0.00008 0.00013 0.03902 D32 3.11961 0.00044 -0.00007 0.00015 0.00008 3.11969 D33 -1.63363 0.00173 0.00000 0.00000 0.00000 -1.63363 D34 1.56684 0.00088 0.00016 0.00002 0.00018 1.56702 D35 1.56679 0.00088 0.00012 -0.00007 0.00005 1.56684 D36 -1.51593 0.00003 0.00028 -0.00005 0.00023 -1.51570 D37 -3.11447 -0.00044 0.00002 -0.00003 -0.00001 -3.11447 D38 0.03395 -0.00044 -0.00020 -0.00013 -0.00033 0.03362 D39 -0.03381 0.00044 -0.00014 -0.00005 -0.00019 -0.03400 D40 3.11461 0.00044 -0.00037 -0.00015 -0.00052 3.11409 D41 -0.02672 0.00000 -0.00246 -0.00109 -0.00356 -0.03027 D42 3.11590 0.00000 -0.00240 -0.00107 -0.00347 3.11243 D43 3.10822 0.00000 -0.00224 -0.00100 -0.00324 3.10498 D44 -0.03235 0.00000 -0.00218 -0.00098 -0.00315 -0.03550 D45 3.14033 0.00000 -0.00010 -0.00006 -0.00016 3.14016 D46 -0.00439 0.00000 -0.00029 -0.00014 -0.00043 -0.00482 D47 -0.00228 0.00000 -0.00017 -0.00008 -0.00025 -0.00253 D48 3.13618 0.00000 -0.00036 -0.00015 -0.00052 3.13567 D49 -3.14012 0.00000 0.00012 0.00006 0.00018 -3.13994 D50 0.00118 0.00000 0.00005 0.00003 0.00008 0.00126 D51 0.00243 0.00000 0.00018 0.00008 0.00026 0.00270 D52 -3.13945 0.00000 0.00012 0.00005 0.00016 -3.13929 D53 0.00081 0.00000 0.00006 0.00003 0.00009 0.00090 D54 3.14105 0.00000 -0.00003 -0.00001 -0.00004 3.14101 D55 -3.13767 0.00000 0.00024 0.00011 0.00035 -3.13732 D56 0.00256 0.00000 0.00016 0.00006 0.00022 0.00278 D57 0.00058 0.00000 0.00005 0.00002 0.00007 0.00066 D58 3.14090 0.00000 -0.00003 -0.00002 -0.00006 3.14085 D59 -3.13965 0.00000 0.00014 0.00006 0.00020 -3.13944 D60 0.00067 0.00000 0.00005 0.00002 0.00008 0.00075 D61 -0.00044 0.00000 -0.00004 -0.00002 -0.00006 -0.00050 D62 3.14047 0.00000 -0.00006 -0.00003 -0.00009 3.14038 D63 -3.14076 0.00000 0.00005 0.00002 0.00007 -3.14069 D64 0.00015 0.00000 0.00002 0.00001 0.00004 0.00019 D65 -0.00111 0.00000 -0.00008 -0.00003 -0.00011 -0.00122 D66 3.14078 0.00000 -0.00001 0.00000 -0.00001 3.14077 D67 3.14117 0.00000 -0.00006 -0.00002 -0.00008 3.14109 D68 -0.00013 0.00000 0.00001 0.00001 0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007514 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-7.359589D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391885 0.881808 -0.051934 2 6 0 2.244763 1.041498 1.325216 3 6 0 1.337733 0.257218 2.059218 4 6 0 0.578741 -0.698914 1.358471 5 6 0 0.724142 -0.859790 -0.016124 6 6 0 1.631340 -0.070759 -0.730068 7 1 0 1.742097 -0.199264 -1.803347 8 1 0 0.126646 -1.604961 -0.535050 9 1 0 -0.132174 -1.323280 1.892078 10 6 0 1.229242 0.476081 3.510326 11 6 0 0.437501 -0.171645 4.380217 12 6 0 0.365828 0.141222 5.828653 13 6 0 1.095871 -0.479942 6.768946 14 6 0 1.065509 -0.256362 8.223111 15 6 0 0.250737 0.709085 8.843978 16 6 0 0.263640 0.873700 10.225743 17 6 0 1.091010 0.079929 11.026274 18 6 0 1.906459 -0.880565 10.427837 19 6 0 1.892292 -1.043888 9.043370 20 1 0 2.531275 -1.794260 8.583115 21 1 0 2.555262 -1.503596 11.037933 22 1 0 1.098835 0.211894 12.104821 23 1 0 -0.374011 1.626313 10.682388 24 1 0 -0.396788 1.339381 8.241228 25 1 0 1.805207 -1.239160 6.438968 26 1 0 -0.373585 0.889095 6.122159 27 1 0 -0.245708 -0.943791 4.020886 28 1 0 1.882631 1.254802 3.904233 29 1 0 2.841356 1.786091 1.847568 30 1 0 3.100940 1.502060 -0.594017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.440965 1.405900 0.000000 4 C 2.788443 2.409516 1.407588 0.000000 5 C 2.411600 2.779636 2.435415 1.391594 0.000000 6 C 1.394875 2.416111 2.823808 2.421681 1.398319 7 H 2.158329 3.402950 3.910408 3.405898 2.160253 8 H 3.398342 3.866620 3.415358 2.147262 1.086998 9 H 3.874593 3.400490 2.164841 1.086264 2.142273 10 C 3.769092 2.475012 1.471525 2.536581 3.804672 11 C 4.957151 3.751126 2.526139 3.070653 4.459094 12 C 6.263760 4.962040 3.894444 4.553426 5.940693 13 C 7.075198 5.767923 4.773200 5.439542 6.805854 14 C 8.457605 7.117305 6.191240 6.896091 8.268352 15 C 9.151590 7.785783 6.886124 7.623835 9.010377 16 C 10.495720 9.119889 8.259894 9.011154 10.397734 17 C 11.183112 9.816633 8.972202 9.712643 11.088382 18 C 10.638008 9.309484 8.464738 9.167837 10.510691 19 C 9.310342 8.002685 7.125924 7.803980 9.136351 20 H 9.041285 7.797480 6.942214 7.563574 8.836621 21 H 11.344691 10.045436 9.230394 9.911919 11.223176 22 H 12.243670 10.872041 10.048545 10.797412 12.173997 23 H 11.109912 9.734303 8.897390 9.656596 11.038334 24 H 8.761428 7.409302 6.511289 7.244215 8.618393 25 H 6.853795 5.616499 4.651869 5.254287 6.555977 26 H 6.765154 5.467141 4.453691 5.110911 6.476274 27 H 5.184359 4.172583 2.792463 2.797880 4.152724 28 H 4.006211 2.613038 2.167064 3.463819 4.602477 29 H 2.151247 1.087747 2.154792 3.396158 3.867380 30 H 1.086888 2.151421 3.420261 3.875304 3.400215 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157757 2.488824 0.000000 9 H 3.399182 4.293305 2.457087 0.000000 10 C 4.294375 5.380913 4.680974 2.776667 0.000000 11 C 5.248851 6.319746 5.129412 2.800290 1.342801 12 C 6.683059 7.762568 6.603262 4.229586 2.496448 13 C 7.529235 8.601197 7.453417 5.099330 3.398584 14 C 8.972961 10.049422 8.910980 6.531060 4.772172 15 C 9.704462 10.789568 9.661075 7.253002 5.427670 16 C 11.081173 12.167008 11.043422 8.627477 6.796124 17 C 11.769717 12.849165 11.723185 9.321949 7.527651 18 C 11.190636 12.251247 11.130021 8.786991 7.081742 19 C 9.825231 10.880589 9.755944 7.437574 5.776203 20 H 9.513974 10.537808 9.431808 7.217047 5.708145 21 H 11.890858 12.932942 11.825497 9.534228 7.895715 22 H 12.849040 13.929105 12.806734 10.400590 8.599543 23 H 11.710920 12.794695 11.684293 9.275136 7.438544 24 H 9.305157 10.384399 9.271795 6.889956 5.076485 25 H 7.265705 8.307895 7.182499 4.943150 3.442489 26 H 7.203753 8.274918 7.126638 4.779798 3.092136 27 H 5.182380 6.198982 4.618695 2.165347 2.110020 28 H 4.826697 5.891564 5.564976 3.841187 1.090177 29 H 3.399446 4.298742 4.954367 4.302563 2.660789 30 H 2.156847 2.490670 4.301567 4.961475 4.626177 11 12 13 14 15 11 C 0.000000 12 C 1.483574 0.000000 13 C 2.496904 1.342744 0.000000 14 C 3.894792 2.526075 1.471565 0.000000 15 C 4.553650 3.070488 2.536492 1.407628 0.000000 16 C 5.940803 4.458852 3.804523 2.435275 1.391595 17 C 6.682847 5.248325 4.293987 2.823379 2.421634 18 C 6.263714 4.956822 3.768957 2.440829 2.788729 19 C 4.962079 3.750865 2.474939 1.405913 2.409849 20 H 4.968010 4.002788 2.660643 2.154809 3.396415 21 H 7.112257 5.885206 4.626223 3.420260 3.875594 22 H 7.762343 6.319223 5.380539 3.909993 3.405813 23 H 6.603679 5.129484 4.681014 3.415366 2.147410 24 H 4.229261 2.799587 2.775893 2.164494 1.086218 25 H 2.692334 2.085606 1.090163 2.167075 3.463540 26 H 2.194856 1.091875 2.109952 2.792322 2.798299 27 H 1.091833 2.195279 3.093028 4.455394 5.122565 28 H 2.085597 2.691495 3.440191 4.648012 5.230867 29 H 4.003194 4.968186 5.692239 6.926240 7.537970 30 H 5.885422 7.112201 7.884279 9.218285 9.890814 16 17 18 19 20 16 C 0.000000 17 C 1.398379 0.000000 18 C 2.411875 1.394859 0.000000 19 C 2.779865 2.415973 1.394139 0.000000 20 H 3.867609 3.399408 2.151333 1.087747 0.000000 21 H 3.400399 2.156784 1.086890 2.151544 2.472083 22 H 2.160202 1.086618 2.158239 3.402799 4.298715 23 H 1.086992 2.157741 3.398496 3.866844 4.954589 24 H 2.142737 3.399448 3.874837 3.400484 4.302342 25 H 4.602202 4.826329 4.006235 2.613164 2.330810 26 H 4.152793 5.181712 5.183547 4.171821 4.657779 27 H 6.485595 7.204879 6.759056 5.459524 5.408221 28 H 6.536655 7.261574 6.864239 5.629814 5.622228 29 H 8.813109 9.498597 9.033610 7.790319 7.634307 30 H 11.203227 11.878276 11.339530 10.041011 9.767803 21 22 23 24 25 21 H 0.000000 22 H 2.490448 0.000000 23 H 4.301555 2.488608 0.000000 24 H 4.961721 4.293653 2.458071 0.000000 25 H 4.667225 5.891215 5.564759 3.840026 0.000000 26 H 6.202253 6.198295 4.619435 2.166507 3.062184 27 H 7.576131 8.276074 7.141254 4.800727 3.184433 28 H 7.677947 8.303712 7.153589 4.900248 3.556785 29 H 9.765588 10.522628 9.403093 7.180809 5.595239 30 H 12.026387 12.920272 11.800340 9.503795 7.658726 26 27 28 29 30 26 H 0.000000 27 H 2.791266 0.000000 28 H 3.184878 3.062229 0.000000 29 H 5.423336 4.658919 2.330513 0.000000 30 H 7.586505 6.203190 4.666869 2.471719 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3896677 0.1441159 0.1440853 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9828065052 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000166 0.000158 0.000041 Rot= 1.000000 -0.000003 -0.000010 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101563045 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000838 -0.000000685 -0.000002022 2 6 0.000001012 -0.000000241 0.000000839 3 6 0.000001483 0.000000265 0.000002849 4 6 0.000000697 0.000002195 0.000000886 5 6 0.000000017 0.000001469 -0.000001641 6 6 0.000001291 0.000001678 0.000000838 7 1 0.000000662 0.000000891 -0.000000172 8 1 -0.000000569 0.000001674 0.000000263 9 1 -0.000001151 0.000001212 -0.000004437 10 6 0.001227928 -0.001100928 0.000296979 11 6 -0.001235971 0.002237767 -0.000542818 12 6 -0.001206705 -0.002277102 0.000429205 13 6 0.001213557 0.001142423 -0.000187444 14 6 0.000000263 -0.000001385 0.000001130 15 6 0.000000799 -0.000001192 -0.000003192 16 6 0.000000537 -0.000001056 0.000001997 17 6 -0.000001683 -0.000000369 -0.000000566 18 6 -0.000001296 -0.000001325 0.000002240 19 6 -0.000002353 -0.000000232 -0.000002006 20 1 -0.000001400 -0.000001829 0.000000293 21 1 -0.000001316 -0.000002169 -0.000000799 22 1 -0.000000217 -0.000001819 0.000000331 23 1 0.000000423 -0.000000398 -0.000000126 24 1 0.000000299 0.000000822 0.000001020 25 1 -0.000000546 -0.000000808 0.000000275 26 1 -0.000000091 0.000000317 0.000001210 27 1 0.000000125 0.000001071 0.000002484 28 1 0.000000394 -0.000000189 0.000000615 29 1 0.000001425 -0.000000464 0.000000704 30 1 0.000001548 0.000000407 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277102 RMS 0.000462801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734545 RMS 0.000204048 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.07D-08 DEPred=-7.36D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.95D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00014 0.00118 0.00761 0.01724 0.01821 Eigenvalues --- 0.01968 0.02038 0.02061 0.02082 0.02094 Eigenvalues --- 0.02147 0.02165 0.02171 0.02232 0.02330 Eigenvalues --- 0.02362 0.02477 0.02528 0.02576 0.02608 Eigenvalues --- 0.02663 0.02719 0.02769 0.02843 0.02924 Eigenvalues --- 0.02987 0.11911 0.11991 0.12063 0.12410 Eigenvalues --- 0.13122 0.13252 0.13648 0.14131 0.14287 Eigenvalues --- 0.15013 0.15470 0.15829 0.15916 0.16015 Eigenvalues --- 0.16229 0.16839 0.18777 0.20225 0.20796 Eigenvalues --- 0.21060 0.21991 0.22251 0.22767 0.23238 Eigenvalues --- 0.23777 0.24448 0.32988 0.33655 0.34272 Eigenvalues --- 0.34765 0.34886 0.34985 0.35081 0.35110 Eigenvalues --- 0.35168 0.35186 0.35206 0.35218 0.35230 Eigenvalues --- 0.35324 0.35396 0.35503 0.35765 0.37884 Eigenvalues --- 0.39400 0.41734 0.41996 0.42283 0.42751 Eigenvalues --- 0.44896 0.45643 0.46541 0.47874 0.48840 Eigenvalues --- 0.48975 0.57634 0.606821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94034176D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.09556 -3.04852 0.58113 0.41117 -0.03934 Iteration 1 RMS(Cart)= 0.00180057 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R2 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65677 0.00000 0.00001 -0.00001 0.00000 2.65677 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65996 0.00000 0.00000 0.00000 0.00000 2.65996 R7 2.78078 0.00000 -0.00001 0.00000 0.00000 2.78078 R8 2.62973 0.00000 0.00000 0.00000 0.00000 2.62973 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R14 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R15 2.80355 0.00000 0.00003 -0.00003 0.00000 2.80355 R16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 R17 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R18 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R19 2.78086 0.00000 0.00001 0.00000 0.00001 2.78086 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.66003 0.00000 0.00000 0.00000 0.00000 2.66003 R22 2.65679 0.00000 0.00000 0.00000 -0.00001 2.65679 R23 2.62973 0.00000 0.00001 0.00000 0.00001 2.62974 R24 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R25 2.64255 0.00000 0.00000 0.00000 -0.00001 2.64255 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63590 0.00000 0.00000 0.00000 0.00000 2.63590 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09779 0.00000 0.00000 0.00000 0.00000 2.09780 A4 2.11753 0.00000 0.00001 0.00000 0.00001 2.11754 A5 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A6 2.07716 0.00000 0.00000 0.00000 0.00000 2.07715 A7 2.05657 0.00000 -0.00001 0.00000 -0.00001 2.05656 A8 2.07081 -0.00001 -0.00001 0.00000 -0.00001 2.07080 A9 2.15580 0.00001 0.00002 0.00000 0.00002 2.15582 A10 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A11 2.09298 0.00000 0.00001 0.00001 0.00002 2.09300 A12 2.07964 0.00000 -0.00001 -0.00001 -0.00002 2.07961 A13 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A14 2.08677 0.00000 -0.00002 0.00001 -0.00001 2.08676 A15 2.09405 0.00000 0.00001 0.00000 0.00001 2.09405 A16 2.08388 0.00000 0.00000 0.00000 0.00000 2.08387 A17 2.10062 0.00000 0.00000 0.00000 0.00000 2.10063 A18 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A19 2.22756 0.00001 0.00002 0.00001 0.00003 2.22759 A20 2.00244 0.00000 -0.00001 0.00000 -0.00001 2.00243 A21 2.05316 -0.00001 -0.00001 -0.00001 -0.00002 2.05314 A22 2.16426 0.00001 -0.00004 0.00002 -0.00002 2.16424 A23 2.09080 0.00005 0.00002 0.00000 0.00002 2.09082 A24 2.02664 -0.00001 0.00003 -0.00002 0.00000 2.02664 A25 2.16502 0.00001 0.00000 0.00001 0.00001 2.16503 A26 2.02596 -0.00001 0.00003 -0.00001 0.00002 2.02597 A27 2.09071 0.00004 -0.00003 0.00000 -0.00004 2.09068 A28 2.22748 0.00000 -0.00009 0.00003 -0.00006 2.22742 A29 2.05327 0.00000 0.00005 -0.00001 0.00004 2.05331 A30 2.00242 0.00000 0.00004 -0.00001 0.00002 2.00244 A31 2.15557 0.00000 -0.00005 0.00001 -0.00004 2.15553 A32 2.07065 0.00000 0.00004 -0.00001 0.00003 2.07068 A33 2.05697 0.00000 0.00001 0.00000 0.00000 2.05697 A34 2.11032 0.00000 0.00000 0.00000 0.00000 2.11032 A35 2.09242 0.00000 0.00000 0.00000 -0.00001 2.09241 A36 2.08045 0.00000 0.00001 0.00000 0.00000 2.08045 A37 2.10223 0.00000 0.00000 0.00000 0.00000 2.10222 A38 2.08702 0.00000 0.00000 0.00000 0.00000 2.08702 A39 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A40 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A42 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A43 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A44 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A45 2.09018 0.00000 -0.00001 0.00000 0.00000 2.09017 A46 2.11734 0.00000 -0.00001 0.00000 -0.00001 2.11734 A47 2.07717 0.00000 0.00001 0.00000 0.00001 2.07717 A48 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 D1 0.00003 0.00000 0.00006 0.00000 0.00007 0.00010 D2 3.14128 0.00000 -0.00002 0.00001 -0.00001 3.14127 D3 -3.14154 0.00000 0.00004 0.00000 0.00004 -3.14149 D4 -0.00029 0.00000 -0.00004 0.00001 -0.00003 -0.00032 D5 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00002 D6 3.14156 0.00000 -0.00005 0.00001 -0.00005 3.14152 D7 3.14154 0.00000 0.00007 0.00001 0.00008 -3.14157 D8 -0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00008 D9 -0.00001 0.00000 -0.00018 -0.00001 -0.00018 -0.00019 D10 -3.14066 0.00000 -0.00012 0.00001 -0.00011 -3.14077 D11 -3.14126 0.00000 -0.00009 -0.00001 -0.00011 -3.14136 D12 0.00128 0.00000 -0.00003 0.00000 -0.00003 0.00125 D13 -0.00001 0.00000 0.00018 0.00000 0.00018 0.00017 D14 3.14148 0.00000 0.00035 0.00003 0.00038 -3.14132 D15 3.14059 0.00000 0.00012 -0.00001 0.00011 3.14069 D16 -0.00110 0.00000 0.00029 0.00001 0.00031 -0.00080 D17 -3.13154 0.00000 0.00228 0.00016 0.00245 -3.12909 D18 0.00148 0.00000 0.00212 0.00013 0.00224 0.00372 D19 0.01105 0.00000 0.00234 0.00018 0.00252 0.01358 D20 -3.13911 0.00000 0.00218 0.00014 0.00232 -3.13679 D21 0.00001 0.00000 -0.00007 0.00001 -0.00007 -0.00006 D22 -3.14155 0.00000 0.00002 0.00000 0.00003 -3.14152 D23 -3.14148 0.00000 -0.00025 -0.00002 -0.00027 3.14144 D24 0.00014 0.00000 -0.00015 -0.00002 -0.00017 -0.00003 D25 0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 D26 -3.14158 0.00000 0.00005 -0.00001 0.00005 -3.14154 D27 3.14157 0.00000 -0.00014 -0.00001 -0.00015 3.14143 D28 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00007 D29 -3.11137 -0.00044 0.00004 0.00002 0.00006 -3.11131 D30 -0.03069 0.00044 0.00019 -0.00003 0.00017 -0.03053 D31 0.03902 -0.00044 0.00021 0.00006 0.00026 0.03928 D32 3.11969 0.00044 0.00036 0.00001 0.00037 3.12006 D33 -1.63363 0.00173 0.00000 0.00000 0.00000 -1.63363 D34 1.56702 0.00088 0.00008 0.00008 0.00016 1.56718 D35 1.56684 0.00088 -0.00015 0.00004 -0.00011 1.56673 D36 -1.51570 0.00003 -0.00007 0.00012 0.00005 -1.51564 D37 -3.11447 -0.00044 -0.00006 0.00002 -0.00004 -3.11451 D38 0.03362 -0.00044 -0.00037 -0.00002 -0.00038 0.03324 D39 -0.03400 0.00044 -0.00014 -0.00006 -0.00020 -0.03420 D40 3.11409 0.00044 -0.00045 -0.00009 -0.00055 3.11354 D41 -0.03027 0.00000 -0.00332 -0.00047 -0.00379 -0.03406 D42 3.11243 0.00000 -0.00324 -0.00047 -0.00371 3.10872 D43 3.10498 0.00000 -0.00302 -0.00043 -0.00345 3.10153 D44 -0.03550 0.00000 -0.00294 -0.00043 -0.00337 -0.03887 D45 3.14016 0.00000 -0.00015 -0.00003 -0.00019 3.13998 D46 -0.00482 0.00000 -0.00039 -0.00008 -0.00047 -0.00529 D47 -0.00253 0.00000 -0.00023 -0.00003 -0.00027 -0.00280 D48 3.13567 0.00000 -0.00047 -0.00008 -0.00055 3.13512 D49 -3.13994 0.00000 0.00016 0.00003 0.00020 -3.13975 D50 0.00126 0.00000 0.00007 0.00001 0.00008 0.00134 D51 0.00270 0.00000 0.00024 0.00004 0.00028 0.00297 D52 -3.13929 0.00000 0.00015 0.00001 0.00016 -3.13913 D53 0.00090 0.00000 0.00009 0.00001 0.00010 0.00100 D54 3.14101 0.00000 -0.00004 0.00000 -0.00004 3.14096 D55 -3.13732 0.00000 0.00032 0.00005 0.00038 -3.13695 D56 0.00278 0.00000 0.00019 0.00004 0.00023 0.00302 D57 0.00066 0.00000 0.00006 0.00001 0.00007 0.00073 D58 3.14085 0.00000 -0.00005 -0.00001 -0.00006 3.14078 D59 -3.13944 0.00000 0.00019 0.00003 0.00022 -3.13923 D60 0.00075 0.00000 0.00008 0.00000 0.00008 0.00083 D61 -0.00050 0.00000 -0.00006 -0.00001 -0.00007 -0.00057 D62 3.14038 0.00000 -0.00009 -0.00002 -0.00010 3.14027 D63 -3.14069 0.00000 0.00006 0.00001 0.00007 -3.14062 D64 0.00019 0.00000 0.00003 0.00000 0.00003 0.00022 D65 -0.00122 0.00000 -0.00010 -0.00002 -0.00011 -0.00133 D66 3.14077 0.00000 -0.00001 0.00001 0.00001 3.14078 D67 3.14109 0.00000 -0.00007 -0.00001 -0.00007 3.14102 D68 -0.00011 0.00000 0.00002 0.00002 0.00004 -0.00006 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007230 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-2.537331D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391816 0.882223 -0.051572 2 6 0 2.244180 1.041802 1.325537 3 6 0 1.336960 0.257389 2.059162 4 6 0 0.578151 -0.698610 1.358034 5 6 0 0.724066 -0.859377 -0.016521 6 6 0 1.631548 -0.070311 -0.730062 7 1 0 1.742674 -0.198703 -1.803316 8 1 0 0.126678 -1.604433 -0.535737 9 1 0 -0.133165 -1.322842 1.891260 10 6 0 1.228040 0.476057 3.510266 11 6 0 0.437962 -0.173542 4.380273 12 6 0 0.365622 0.139311 5.828681 13 6 0 1.097264 -0.479928 6.769001 14 6 0 1.066409 -0.256154 8.223130 15 6 0 0.252530 0.710421 8.843409 16 6 0 0.264705 0.875055 10.225180 17 6 0 1.090524 0.080258 11.026289 18 6 0 1.905224 -0.881226 10.428418 19 6 0 1.891794 -1.044562 9.043944 20 1 0 2.530184 -1.795714 8.584135 21 1 0 2.552896 -1.504998 11.038957 22 1 0 1.097832 0.212276 12.104833 23 1 0 -0.372201 1.628579 10.681363 24 1 0 -0.393522 1.341760 8.240169 25 1 0 1.808207 -1.237692 6.439141 26 1 0 -0.375720 0.885269 6.122194 27 1 0 -0.243283 -0.947489 4.021100 28 1 0 1.879697 1.256261 3.904108 29 1 0 2.840566 1.786366 1.848167 30 1 0 3.101038 1.502555 -0.593344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.440971 1.405901 0.000000 4 C 2.788441 2.409511 1.407589 0.000000 5 C 2.411595 2.779631 2.435419 1.391596 0.000000 6 C 1.394874 2.416112 2.823817 2.421683 1.398317 7 H 2.158331 3.402952 3.910417 3.405900 2.160253 8 H 3.398341 3.866616 3.415358 2.147257 1.086998 9 H 3.874589 3.400494 2.164853 1.086263 2.142259 10 C 3.769090 2.475005 1.471523 2.536592 3.804682 11 C 4.957160 3.751120 2.526154 3.070713 4.459151 12 C 6.263765 4.962033 3.894446 4.553456 5.940727 13 C 7.074712 5.767355 4.773224 5.440208 6.806362 14 C 8.457145 7.116785 6.191237 6.896644 8.268792 15 C 9.150232 7.784271 6.885290 7.623794 9.010270 16 C 10.494584 9.118650 8.259243 9.011157 10.397678 17 C 11.182823 9.816318 8.972261 9.713100 11.088772 18 C 10.638455 9.309961 8.465448 9.168770 10.511535 19 C 9.310797 8.003180 7.126716 7.805033 9.137281 20 H 9.042452 7.798753 6.943651 7.565091 8.837990 21 H 11.345687 10.046494 9.231534 9.913130 11.224306 22 H 12.243424 10.871774 10.048618 10.797846 12.174373 23 H 11.108229 9.732484 8.896277 9.656265 11.037955 24 H 8.759124 7.406726 6.509629 7.243690 8.617827 25 H 6.853028 5.615614 4.652048 5.255596 6.556985 26 H 6.765697 5.467751 4.453732 5.110358 6.475889 27 H 5.184424 4.172627 2.792507 2.797966 4.152819 28 H 4.006192 2.613019 2.167056 3.463818 4.602471 29 H 2.151247 1.087747 2.154790 3.396153 3.867375 30 H 1.086887 2.151419 3.420263 3.875302 3.400212 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157760 2.488831 0.000000 9 H 3.399173 4.293292 2.457057 0.000000 10 C 4.294382 5.380921 4.680980 2.776706 0.000000 11 C 5.248888 6.319785 5.129474 2.800404 1.342801 12 C 6.683084 7.762596 6.603298 4.229652 2.496439 13 C 7.529223 8.601178 7.454244 5.100668 3.398583 14 C 8.972935 10.049391 8.911717 6.532180 4.772142 15 C 9.703740 10.788873 9.661406 7.253639 5.426689 16 C 11.080582 12.166432 11.043743 8.628051 6.795387 17 C 11.769756 12.849198 11.723806 9.322814 7.527694 18 C 11.191254 12.251840 11.130991 8.788238 7.082487 19 C 9.825888 10.881211 9.757017 7.439004 5.777061 20 H 9.515189 10.538964 9.433213 7.218837 5.709700 21 H 11.891889 12.933942 11.826664 9.535642 7.896899 22 H 12.849095 13.929154 12.807326 10.401395 8.599600 23 H 11.709904 12.793705 11.684374 9.275448 7.437319 24 H 9.303757 10.383061 9.271849 6.890321 5.074533 25 H 7.265773 8.307941 7.184077 4.945644 3.442650 26 H 7.203864 8.275041 7.125943 4.778638 3.092194 27 H 5.182467 6.199075 4.618788 2.165463 2.110030 28 H 4.826686 5.891552 5.564968 3.841216 1.090177 29 H 3.399447 4.298743 4.954362 4.302570 2.660775 30 H 2.156849 2.490675 4.301570 4.961471 4.626169 11 12 13 14 15 11 C 0.000000 12 C 1.483575 0.000000 13 C 2.496913 1.342743 0.000000 14 C 3.894781 2.526040 1.471569 0.000000 15 C 4.553609 3.070430 2.536468 1.407626 0.000000 16 C 5.940750 4.458779 3.804511 2.435276 1.391598 17 C 6.682797 5.248248 4.293991 2.823377 2.421633 18 C 6.263684 4.956759 3.768975 2.440824 2.788726 19 C 4.962069 3.750823 2.474965 1.405911 2.409848 20 H 4.968027 4.002771 2.660689 2.154811 3.396416 21 H 7.112229 5.885143 4.626247 3.420255 3.875590 22 H 7.762288 6.319141 5.380544 3.909992 3.405815 23 H 6.603616 5.129408 4.680994 3.415366 2.147413 24 H 4.229220 2.799546 2.775846 2.164489 1.086218 25 H 2.692382 2.085629 1.090163 2.167095 3.463492 26 H 2.194868 1.091875 2.109930 2.792224 2.798264 27 H 1.091831 2.195279 3.092999 4.455367 5.123394 28 H 2.085586 2.691465 3.440083 4.647880 5.228987 29 H 4.003161 4.968161 5.691203 6.925292 7.535847 30 H 5.885418 7.112196 7.883494 9.217537 9.889074 16 17 18 19 20 16 C 0.000000 17 C 1.398376 0.000000 18 C 2.411873 1.394861 0.000000 19 C 2.779869 2.415978 1.394141 0.000000 20 H 3.867613 3.399413 2.151335 1.087747 0.000000 21 H 3.400398 2.156787 1.086890 2.151543 2.472081 22 H 2.160202 1.086618 2.158239 3.402802 4.298717 23 H 1.086991 2.157739 3.398495 3.866847 4.954593 24 H 2.142742 3.399448 3.874833 3.400479 4.302338 25 H 4.602195 4.826385 4.006347 2.613290 2.331017 26 H 4.152679 5.181512 5.183317 4.171629 4.657585 27 H 6.486165 7.204720 6.758270 5.458657 5.406746 28 H 6.535249 7.261629 6.865576 5.631327 5.624975 29 H 8.811350 9.497967 9.033915 7.790604 7.635503 30 H 11.201742 11.877752 11.339825 10.041284 9.768858 21 22 23 24 25 21 H 0.000000 22 H 2.490449 0.000000 23 H 4.301555 2.488610 0.000000 24 H 4.961716 4.293658 2.458078 0.000000 25 H 4.667368 5.891274 5.564723 3.839907 0.000000 26 H 6.201994 6.198084 4.619367 2.166684 3.062182 27 H 7.574943 8.275892 7.142259 4.802476 3.184298 28 H 7.680093 8.303801 7.151284 4.896556 3.556868 29 H 9.766599 10.522076 9.400645 7.177373 5.593544 30 H 12.027314 12.919805 11.798233 9.500988 7.657429 26 27 28 29 30 26 H 0.000000 27 H 2.791261 0.000000 28 H 3.185035 3.062229 0.000000 29 H 5.424368 4.658940 2.330487 0.000000 30 H 7.587314 6.203248 4.666842 2.471715 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3897786 0.1441195 0.1440806 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9829025124 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000273 0.000207 0.000058 Rot= 1.000000 -0.000002 -0.000015 0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101563055 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001166 0.000000045 -0.000000428 2 6 0.000001203 0.000000149 0.000000124 3 6 0.000000732 0.000000258 0.000000136 4 6 0.000000094 0.000001411 0.000000654 5 6 0.000000006 0.000001054 -0.000000217 6 6 0.000000788 0.000001291 0.000000171 7 1 0.000000725 0.000000973 0.000000104 8 1 -0.000000331 0.000001900 -0.000000433 9 1 -0.000000699 0.000001334 -0.000001303 10 6 0.001231529 -0.001096754 0.000297975 11 6 -0.001241213 0.002234444 -0.000541744 12 6 -0.001200598 -0.002281652 0.000429089 13 6 0.001209792 0.001145038 -0.000185536 14 6 -0.000000250 -0.000000635 -0.000000134 15 6 -0.000000112 -0.000000159 -0.000000662 16 6 0.000000203 -0.000000526 0.000000688 17 6 -0.000001121 -0.000000722 -0.000000285 18 6 -0.000001112 -0.000001882 0.000000345 19 6 -0.000001190 -0.000001100 -0.000000663 20 1 -0.000001375 -0.000001730 0.000000142 21 1 -0.000001404 -0.000002037 -0.000000362 22 1 -0.000000463 -0.000001657 0.000000088 23 1 0.000000121 -0.000000299 -0.000000048 24 1 0.000000387 0.000000345 -0.000000031 25 1 -0.000000739 -0.000000749 -0.000000228 26 1 0.000000469 0.000000613 0.000000561 27 1 -0.000000538 0.000001178 0.000000323 28 1 0.000000827 -0.000000086 0.000000287 29 1 0.000001453 -0.000000297 0.000000592 30 1 0.000001648 0.000000251 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281652 RMS 0.000462791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733362 RMS 0.000203902 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.97D-09 DEPred=-2.54D-09 R= 3.93D+00 Trust test= 3.93D+00 RLast= 8.75D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00015 0.00076 0.00762 0.01723 0.01820 Eigenvalues --- 0.01970 0.02037 0.02061 0.02083 0.02094 Eigenvalues --- 0.02147 0.02166 0.02172 0.02232 0.02328 Eigenvalues --- 0.02363 0.02477 0.02529 0.02578 0.02606 Eigenvalues --- 0.02661 0.02715 0.02769 0.02845 0.02925 Eigenvalues --- 0.02999 0.11885 0.11969 0.12057 0.12390 Eigenvalues --- 0.13136 0.13251 0.13597 0.13968 0.14289 Eigenvalues --- 0.15009 0.15394 0.15806 0.15901 0.15957 Eigenvalues --- 0.16138 0.16607 0.19057 0.20105 0.20671 Eigenvalues --- 0.21056 0.21979 0.22233 0.22622 0.22771 Eigenvalues --- 0.23456 0.23927 0.32934 0.33720 0.34488 Eigenvalues --- 0.34765 0.34879 0.35000 0.35082 0.35109 Eigenvalues --- 0.35168 0.35186 0.35206 0.35217 0.35228 Eigenvalues --- 0.35322 0.35394 0.35630 0.35743 0.37967 Eigenvalues --- 0.39573 0.41704 0.41875 0.42267 0.42462 Eigenvalues --- 0.44927 0.45641 0.46542 0.47878 0.48836 Eigenvalues --- 0.48972 0.57647 0.609571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.93083454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07005 0.07096 -0.43813 0.29474 0.00238 Iteration 1 RMS(Cart)= 0.00028007 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R2 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65996 0.00000 0.00000 0.00000 0.00000 2.65996 R7 2.78078 0.00000 0.00000 0.00000 0.00000 2.78078 R8 2.62973 0.00000 0.00000 0.00000 0.00000 2.62974 R9 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R10 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R14 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R15 2.80355 0.00000 0.00000 -0.00001 -0.00001 2.80354 R16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R17 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R18 2.06334 0.00000 0.00000 0.00000 0.00000 2.06335 R19 2.78086 0.00000 0.00000 0.00000 0.00000 2.78086 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.66003 0.00000 0.00000 0.00000 0.00000 2.66003 R22 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R23 2.62974 0.00000 0.00000 0.00000 0.00000 2.62974 R24 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R25 2.64255 0.00000 0.00000 0.00000 0.00000 2.64255 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63590 0.00000 0.00000 0.00000 0.00000 2.63591 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63454 0.00000 0.00000 0.00000 0.00000 2.63455 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A5 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A6 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A7 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A8 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A9 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A10 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A11 2.09300 0.00000 0.00000 0.00000 0.00001 2.09301 A12 2.07961 0.00000 0.00000 0.00000 -0.00001 2.07960 A13 2.10237 0.00000 0.00000 0.00000 0.00000 2.10238 A14 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A15 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A16 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A17 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A18 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A19 2.22759 0.00000 0.00000 0.00001 0.00000 2.22759 A20 2.00243 0.00000 0.00000 0.00000 0.00000 2.00243 A21 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A22 2.16424 0.00001 0.00000 0.00001 0.00000 2.16424 A23 2.09082 0.00004 0.00000 0.00000 0.00000 2.09082 A24 2.02664 -0.00001 0.00000 -0.00001 0.00000 2.02664 A25 2.16503 0.00001 -0.00001 0.00001 0.00000 2.16503 A26 2.02597 -0.00001 0.00001 0.00000 0.00001 2.02598 A27 2.09068 0.00004 0.00000 -0.00001 -0.00001 2.09067 A28 2.22742 0.00000 0.00000 -0.00001 -0.00001 2.22741 A29 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A30 2.00244 0.00000 0.00000 0.00001 0.00000 2.00245 A31 2.15553 0.00000 0.00000 -0.00001 0.00000 2.15552 A32 2.07068 0.00000 0.00000 0.00000 0.00000 2.07069 A33 2.05697 0.00000 0.00000 0.00000 0.00000 2.05698 A34 2.11032 0.00000 0.00000 0.00000 0.00000 2.11031 A35 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A36 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A37 2.10222 0.00000 0.00000 0.00000 0.00000 2.10222 A38 2.08702 0.00000 0.00000 0.00000 0.00000 2.08702 A39 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A40 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09850 A42 2.10048 0.00000 0.00000 0.00000 0.00000 2.10047 A43 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A44 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A45 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A46 2.11734 0.00000 0.00000 0.00000 0.00000 2.11734 A47 2.07717 0.00000 0.00000 0.00000 0.00000 2.07718 A48 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 D1 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D2 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D3 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14149 D4 -0.00032 0.00000 -0.00001 0.00000 -0.00001 -0.00033 D5 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D7 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -0.00019 0.00000 -0.00003 0.00000 -0.00003 -0.00022 D10 -3.14077 0.00000 -0.00002 0.00000 -0.00002 -3.14079 D11 -3.14136 0.00000 -0.00002 0.00000 -0.00002 -3.14138 D12 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00123 D13 0.00017 0.00000 0.00003 0.00000 0.00003 0.00020 D14 -3.14132 0.00000 0.00006 0.00000 0.00007 -3.14126 D15 3.14069 0.00000 0.00002 0.00000 0.00002 3.14072 D16 -0.00080 0.00000 0.00005 0.00000 0.00006 -0.00074 D17 -3.12909 0.00000 0.00039 0.00001 0.00040 -3.12870 D18 0.00372 0.00000 0.00035 0.00001 0.00036 0.00408 D19 0.01358 0.00000 0.00040 0.00001 0.00041 0.01398 D20 -3.13679 0.00000 0.00036 0.00001 0.00036 -3.13643 D21 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D22 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D23 3.14144 0.00000 -0.00004 0.00000 -0.00005 3.14139 D24 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00006 D25 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D26 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D27 3.14143 0.00000 -0.00002 0.00000 -0.00003 3.14140 D28 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D29 -3.11131 -0.00044 -0.00001 0.00000 -0.00001 -3.11133 D30 -0.03053 0.00044 0.00002 -0.00001 0.00002 -0.03051 D31 0.03928 -0.00044 0.00003 0.00000 0.00003 0.03931 D32 3.12006 0.00044 0.00006 -0.00001 0.00006 3.12012 D33 -1.63363 0.00173 0.00000 0.00000 0.00000 -1.63363 D34 1.56718 0.00088 -0.00001 0.00000 -0.00001 1.56717 D35 1.56673 0.00088 -0.00003 0.00001 -0.00003 1.56670 D36 -1.51564 0.00003 -0.00004 0.00001 -0.00004 -1.51568 D37 -3.11451 -0.00044 -0.00001 0.00001 0.00000 -3.11451 D38 0.03324 -0.00044 0.00000 0.00001 0.00001 0.03325 D39 -0.03420 0.00044 0.00000 0.00000 0.00001 -0.03420 D40 3.11354 0.00044 0.00001 0.00001 0.00002 3.11356 D41 -0.03406 0.00000 0.00002 0.00007 0.00010 -0.03397 D42 3.10872 0.00000 0.00002 0.00007 0.00009 3.10881 D43 3.10153 0.00000 0.00002 0.00006 0.00009 3.10161 D44 -0.03887 0.00000 0.00002 0.00006 0.00008 -0.03879 D45 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D46 -0.00529 0.00000 0.00000 0.00001 0.00001 -0.00528 D47 -0.00280 0.00000 0.00000 0.00001 0.00001 -0.00279 D48 3.13512 0.00000 0.00000 0.00001 0.00002 3.13514 D49 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D50 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D51 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D52 -3.13913 0.00000 0.00000 0.00000 -0.00001 -3.13914 D53 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D54 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D55 -3.13695 0.00000 0.00000 -0.00001 -0.00001 -3.13696 D56 0.00302 0.00000 0.00000 0.00000 -0.00001 0.00301 D57 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D58 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D59 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D60 0.00083 0.00000 0.00000 0.00000 0.00000 0.00082 D61 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D62 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D63 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D64 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D65 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D66 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D67 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D68 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.566807D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4059 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4715 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3428 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4836 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3427 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0919 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4716 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0604 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7447 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.195 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3259 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.662 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.012 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8325 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6483 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5192 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9269 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9201 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.153 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4571 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5624 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9805 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3972 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3571 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2458 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6313 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7307 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6362 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.002 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.795 -DE/DX = 0.0 ! ! A24 A(12,11,27) 116.1181 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.0473 -DE/DX = 0.0 ! ! A26 A(11,12,26) 116.0796 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7869 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.6217 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.646 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7315 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5026 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6414 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8559 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9121 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8864 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2011 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4486 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5773 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9741 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4166 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2349 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3485 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0519 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1901 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.758 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3146 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0132 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0055 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9814 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9944 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0185 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9957 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.9988 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0044 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0108 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9527 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9869 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0713 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0097 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9845 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9484 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.0458 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -179.2839 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) 0.2133 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.7778 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) -179.7249 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0032 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.9961 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.991 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0019 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0024 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9968 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9905 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.004 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.265 -DE/DX = -0.0004 ! ! D30 D(3,10,11,27) -1.749 -DE/DX = 0.0004 ! ! D31 D(28,10,11,12) 2.2505 -DE/DX = -0.0004 ! ! D32 D(28,10,11,27) 178.7665 -DE/DX = 0.0004 ! ! D33 D(10,11,12,13) -93.5999 -DE/DX = 0.0017 ! ! D34 D(10,11,12,26) 89.7929 -DE/DX = 0.0009 ! ! D35 D(27,11,12,13) 89.7672 -DE/DX = 0.0009 ! ! D36 D(27,11,12,26) -86.84 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -178.4482 -DE/DX = -0.0004 ! ! D38 D(11,12,13,25) 1.9042 -DE/DX = -0.0004 ! ! D39 D(26,12,13,14) -1.9597 -DE/DX = 0.0004 ! ! D40 D(26,12,13,25) 178.3928 -DE/DX = 0.0004 ! ! D41 D(12,13,14,15) -1.9518 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 178.1166 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 177.7044 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -2.2272 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.9074 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.303 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.1604 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.6291 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.8942 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0766 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.1703 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8589 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0572 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9638 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.7338 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.1729 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0418 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9537 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.8645 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0474 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0325 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9243 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9443 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0125 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.076 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9534 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9669 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01705241 RMS(Int)= 0.00369579 Iteration 2 RMS(Cart)= 0.00012661 RMS(Int)= 0.00369533 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00369533 Iteration 1 RMS(Cart)= 0.00864972 RMS(Int)= 0.00187945 Iteration 2 RMS(Cart)= 0.00439426 RMS(Int)= 0.00210119 Iteration 3 RMS(Cart)= 0.00223391 RMS(Int)= 0.00235404 Iteration 4 RMS(Cart)= 0.00113603 RMS(Int)= 0.00250796 Iteration 5 RMS(Cart)= 0.00057781 RMS(Int)= 0.00259151 Iteration 6 RMS(Cart)= 0.00029391 RMS(Int)= 0.00263523 Iteration 7 RMS(Cart)= 0.00014951 RMS(Int)= 0.00265776 Iteration 8 RMS(Cart)= 0.00007606 RMS(Int)= 0.00266930 Iteration 9 RMS(Cart)= 0.00003869 RMS(Int)= 0.00267519 Iteration 10 RMS(Cart)= 0.00001968 RMS(Int)= 0.00267819 Iteration 11 RMS(Cart)= 0.00001001 RMS(Int)= 0.00267971 Iteration 12 RMS(Cart)= 0.00000509 RMS(Int)= 0.00268049 Iteration 13 RMS(Cart)= 0.00000259 RMS(Int)= 0.00268089 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00268109 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00268119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425923 0.861681 -0.025258 2 6 0 2.262658 1.020520 1.350179 3 6 0 1.329746 0.252675 2.069031 4 6 0 0.561394 -0.685846 1.354772 5 6 0 0.722880 -0.845845 -0.018139 6 6 0 1.655890 -0.073425 -0.716884 7 1 0 1.779112 -0.201158 -1.788902 8 1 0 0.117679 -1.577227 -0.547672 9 1 0 -0.169722 -1.296932 1.876371 10 6 0 1.205392 0.469590 3.519164 11 6 0 0.390753 -0.166497 4.376457 12 6 0 0.318612 0.130276 5.828259 13 6 0 1.075531 -0.474331 6.758080 14 6 0 1.060175 -0.251667 8.212631 15 6 0 0.235419 0.697989 8.844601 16 6 0 0.263283 0.862426 10.226177 17 6 0 1.116067 0.084328 11.015401 18 6 0 1.941845 -0.860232 10.405828 19 6 0 1.912663 -1.023397 9.021568 20 1 0 2.559804 -1.761294 8.552594 21 1 0 2.610429 -1.470903 11.007047 22 1 0 1.135552 0.216143 12.093824 23 1 0 -0.382482 1.602718 10.691509 24 1 0 -0.431605 1.316247 8.250662 25 1 0 1.797075 -1.217457 6.418037 26 1 0 -0.423560 0.872141 6.129947 27 1 0 -0.290588 -0.936535 4.009147 28 1 0 1.867023 1.235606 3.924116 29 1 0 2.866784 1.751437 1.883109 30 1 0 3.154945 1.468969 -0.555456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394171 0.000000 3 C 2.441011 1.405936 0.000000 4 C 2.788510 2.409565 1.407605 0.000000 5 C 2.411649 2.779663 2.435428 1.391603 0.000000 6 C 1.394891 2.416120 2.823833 2.421723 1.398351 7 H 2.158340 3.402961 3.910440 3.405942 2.160289 8 H 3.398408 3.866660 3.415375 2.147263 1.087012 9 H 3.874684 3.400579 2.164904 1.086289 2.142286 10 C 3.769131 2.475041 1.471530 2.536603 3.804694 11 C 4.957233 3.751186 2.526189 3.070737 4.459181 12 C 6.264133 4.962363 3.894762 4.553799 5.941095 13 C 7.044299 5.734914 4.751878 5.431833 6.795551 14 C 8.424228 7.082208 6.170159 6.889668 8.259079 15 C 9.137806 7.770462 6.877805 7.623569 9.009395 16 C 10.477066 9.099771 8.249132 9.010430 10.395933 17 C 11.145230 9.777916 8.950505 9.707141 11.079658 18 C 10.583330 9.254454 8.432996 9.157384 10.495007 19 C 9.255377 7.946716 7.092667 7.792280 9.119397 20 H 8.970923 7.726678 6.899689 7.547111 8.813047 21 H 11.277710 9.979139 9.192334 9.898549 11.203047 22 H 12.204668 10.832511 10.026741 10.792150 12.165433 23 H 11.103394 9.726056 8.893901 9.659352 11.041460 24 H 8.767151 7.413715 6.515067 7.248981 8.624415 25 H 6.799582 5.559540 4.614493 5.238910 6.535775 26 H 6.782788 5.484885 4.466415 5.118570 6.485735 27 H 5.185502 4.173636 2.793520 2.799004 4.153838 28 H 4.006212 2.613032 2.167062 3.463838 4.602485 29 H 2.151253 1.087760 2.154841 3.396220 3.867420 30 H 1.086914 2.151448 3.420329 3.875397 3.400296 6 7 8 9 10 6 C 0.000000 7 H 1.086610 0.000000 8 H 2.157811 2.488891 0.000000 9 H 3.399236 4.293356 2.457062 0.000000 10 C 4.294405 5.380949 4.680997 2.776744 0.000000 11 C 5.248940 6.319842 5.129501 2.800437 1.342831 12 C 6.683465 7.762992 6.603669 4.229990 2.496685 13 C 7.508171 8.580242 7.450360 5.104743 3.376156 14 C 8.951140 10.027467 8.910013 6.538610 4.750783 15 C 9.697155 10.782525 9.664640 7.259482 5.417868 16 C 11.070942 12.156935 11.047576 8.635368 6.784240 17 C 11.745758 12.824637 11.724428 9.331827 7.506663 18 C 11.154173 12.213612 11.127481 8.797787 7.052442 19 C 9.788046 10.842517 9.751874 7.447482 5.745058 20 H 9.465157 10.487614 9.424049 7.227579 5.669805 21 H 11.845449 12.885637 11.821025 9.546138 7.861809 22 H 12.824541 13.903899 12.808578 10.411027 8.578690 23 H 11.709648 12.794027 11.691082 9.282235 7.432891 24 H 9.311590 10.391469 9.278178 6.894118 5.077762 25 H 7.227437 8.269645 7.174323 4.949883 3.405831 26 H 7.217847 8.289264 7.133228 4.781445 3.103502 27 H 5.183542 6.200146 4.619715 2.166385 2.110741 28 H 4.826699 5.891569 5.564991 3.841268 1.090194 29 H 3.399463 4.298758 4.954420 4.302670 2.660833 30 H 2.156897 2.490709 4.301669 4.961593 4.626233 11 12 13 14 15 11 C 0.000000 12 C 1.483579 0.000000 13 C 2.497160 1.342774 0.000000 14 C 3.895075 2.526069 1.471576 0.000000 15 C 4.553655 3.070430 2.536473 1.407642 0.000000 16 C 5.940888 4.458788 3.804519 2.435284 1.391606 17 C 6.683155 5.248284 4.294011 2.823391 2.421671 18 C 6.264221 4.956827 3.769017 2.440862 2.788794 19 C 4.962614 3.750891 2.475003 1.405945 2.409903 20 H 4.968730 4.002871 2.660756 2.154863 3.396484 21 H 7.112886 5.885239 4.626315 3.420319 3.875685 22 H 7.762660 6.319183 5.380570 3.910011 3.405858 23 H 6.603627 5.129407 4.681004 3.415382 2.147418 24 H 4.228979 2.799533 2.775866 2.164534 1.086245 25 H 2.692640 2.085684 1.090179 2.167104 3.463512 26 H 2.194675 1.091878 2.110643 2.793204 2.798916 27 H 1.091834 2.195081 3.104279 4.467985 5.131274 28 H 2.085636 2.691671 3.403189 4.610244 5.211750 29 H 4.003247 4.968455 5.650484 6.880343 7.516396 30 H 5.885513 7.112573 7.847813 9.177581 9.873150 16 17 18 19 20 16 C 0.000000 17 C 1.398410 0.000000 18 C 2.411928 1.394877 0.000000 19 C 2.779903 2.415986 1.394149 0.000000 20 H 3.867660 3.399429 2.151340 1.087760 0.000000 21 H 3.400482 2.156834 1.086916 2.151573 2.472090 22 H 2.160241 1.086624 2.158246 3.402811 4.298728 23 H 1.087004 2.157791 3.398563 3.866894 4.954652 24 H 2.142775 3.399514 3.874928 3.400561 4.302435 25 H 4.602213 4.826404 4.006376 2.613311 2.331061 26 H 4.153426 5.182544 5.184537 4.172826 4.658826 27 H 6.495729 7.218618 6.775479 5.475968 5.426590 28 H 6.513618 7.223275 6.812543 5.575769 5.557353 29 H 8.784950 9.446853 8.961756 7.718008 7.544239 30 H 11.179141 11.830426 11.271492 9.973692 9.682219 21 22 23 24 25 21 H 0.000000 22 H 2.490477 0.000000 23 H 4.301654 2.488675 0.000000 24 H 4.961838 4.293729 2.458092 0.000000 25 H 4.667418 5.891298 5.564748 3.839946 0.000000 26 H 6.203310 6.199113 4.619879 2.166732 3.062783 27 H 7.594212 8.290028 7.149141 4.804723 3.200002 28 H 7.618777 8.265500 7.140914 4.899918 3.498865 29 H 9.679640 10.469623 9.389769 7.184323 5.524869 30 H 11.942814 12.870579 11.790907 9.509699 7.595413 26 27 28 29 30 26 H 0.000000 27 H 2.790480 0.000000 28 H 3.200714 3.062795 0.000000 29 H 5.443819 4.659853 2.330517 0.000000 30 H 7.606347 6.204332 4.666879 2.471724 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3615865 0.1449409 0.1445458 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4268042179 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002487 -0.003086 -0.000104 Rot= 1.000000 0.000159 -0.000002 0.000011 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101754970 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003775 -0.000015980 -0.000003298 2 6 -0.000025961 0.000004452 0.000020187 3 6 -0.000095946 0.000064118 -0.000046356 4 6 0.000024064 -0.000004061 0.000006558 5 6 0.000030504 0.000001757 -0.000006959 6 6 -0.000022621 -0.000014707 0.000008565 7 1 -0.000004106 0.000003003 0.000003936 8 1 0.000006282 0.000008702 0.000002036 9 1 -0.000007369 0.000031058 -0.000013524 10 6 0.001143393 -0.001018139 0.000357403 11 6 -0.000231731 0.000360715 0.000079268 12 6 -0.000192511 -0.000388081 -0.000096558 13 6 0.001116233 0.001078276 -0.000258063 14 6 -0.000111300 -0.000040812 0.000031687 15 6 0.000020386 -0.000014128 0.000003906 16 6 0.000013287 -0.000007325 0.000012291 17 6 0.000002848 -0.000013158 -0.000009338 18 6 0.000012164 0.000030924 0.000001043 19 6 -0.000016881 0.000011367 -0.000022411 20 1 -0.000020074 -0.000010263 0.000003582 21 1 -0.000010981 0.000010962 -0.000012271 22 1 -0.000005818 -0.000003936 -0.000004131 23 1 0.000008071 -0.000005289 -0.000001079 24 1 -0.000015489 -0.000033510 0.000019917 25 1 -0.000126210 -0.000062292 -0.000019969 26 1 -0.000674842 -0.000756093 0.000236165 27 1 -0.000668494 0.000735348 -0.000309934 28 1 -0.000123907 0.000055132 0.000010651 29 1 -0.000016229 0.000002825 -0.000003560 30 1 -0.000010537 -0.000010863 0.000010257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143393 RMS 0.000290244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267674 RMS 0.000192314 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00076 0.00761 0.01723 0.01820 Eigenvalues --- 0.01970 0.02037 0.02060 0.02081 0.02092 Eigenvalues --- 0.02147 0.02166 0.02172 0.02232 0.02328 Eigenvalues --- 0.02363 0.02476 0.02529 0.02577 0.02606 Eigenvalues --- 0.02660 0.02714 0.02768 0.02844 0.02924 Eigenvalues --- 0.02999 0.11887 0.11976 0.12060 0.12396 Eigenvalues --- 0.13138 0.13252 0.13598 0.13970 0.14288 Eigenvalues --- 0.15010 0.15394 0.15807 0.15901 0.15958 Eigenvalues --- 0.16139 0.16607 0.19057 0.20105 0.20671 Eigenvalues --- 0.21057 0.21979 0.22233 0.22622 0.22771 Eigenvalues --- 0.23456 0.23927 0.32934 0.33720 0.34489 Eigenvalues --- 0.34765 0.34879 0.35000 0.35082 0.35109 Eigenvalues --- 0.35168 0.35186 0.35206 0.35217 0.35228 Eigenvalues --- 0.35322 0.35394 0.35630 0.35742 0.37968 Eigenvalues --- 0.39580 0.41704 0.41876 0.42267 0.42462 Eigenvalues --- 0.44927 0.45641 0.46542 0.47878 0.48836 Eigenvalues --- 0.48972 0.57647 0.609571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.35243614D-04 EMin= 1.51193087D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04305276 RMS(Int)= 0.00052772 Iteration 2 RMS(Cart)= 0.00149657 RMS(Int)= 0.00011369 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00011369 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000332 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000353 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 0.00000 0.00000 -0.00007 -0.00007 2.63453 R2 2.63596 -0.00001 0.00000 -0.00004 -0.00004 2.63592 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65683 -0.00004 0.00000 -0.00002 -0.00002 2.65682 R5 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.65999 -0.00002 0.00000 -0.00003 -0.00003 2.65996 R7 2.78079 0.00000 0.00000 -0.00011 -0.00011 2.78068 R8 2.62975 -0.00001 0.00000 -0.00005 -0.00005 2.62970 R9 2.05279 -0.00002 0.00000 -0.00003 -0.00003 2.05276 R10 2.64250 -0.00005 0.00000 -0.00005 -0.00005 2.64245 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05339 0.00000 0.00000 -0.00003 -0.00003 2.05336 R13 2.53758 -0.00010 0.00000 0.00020 0.00020 2.53778 R14 2.06017 -0.00003 0.00000 -0.00020 -0.00020 2.05997 R15 2.80356 -0.00015 0.00000 -0.00222 -0.00222 2.80134 R16 2.06327 0.00000 0.00000 0.00033 0.00033 2.06360 R17 2.53748 -0.00012 0.00000 0.00012 0.00012 2.53759 R18 2.06335 0.00001 0.00000 0.00031 0.00031 2.06366 R19 2.78088 0.00001 0.00000 -0.00004 -0.00004 2.78084 R20 2.06014 -0.00004 0.00000 -0.00023 -0.00023 2.05991 R21 2.66006 -0.00002 0.00000 -0.00003 -0.00003 2.66003 R22 2.65685 -0.00004 0.00000 -0.00008 -0.00008 2.65677 R23 2.62975 0.00000 0.00000 -0.00001 -0.00001 2.62974 R24 2.05271 -0.00002 0.00000 -0.00002 -0.00002 2.05269 R25 2.64261 -0.00003 0.00000 -0.00005 -0.00005 2.64256 R26 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R27 2.63594 -0.00003 0.00000 0.00000 0.00000 2.63594 R28 2.05342 0.00000 0.00000 -0.00002 -0.00002 2.05340 R29 2.63456 -0.00001 0.00000 -0.00003 -0.00003 2.63453 R30 2.05397 -0.00002 0.00000 -0.00003 -0.00003 2.05395 R31 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 A1 2.09543 0.00001 0.00000 0.00000 0.00000 2.09543 A2 2.08994 -0.00001 0.00000 0.00003 0.00003 2.08997 A3 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A4 2.11754 -0.00001 0.00000 0.00005 0.00004 2.11759 A5 2.08848 0.00001 0.00000 -0.00001 -0.00001 2.08847 A6 2.07717 0.00000 0.00000 -0.00004 -0.00004 2.07713 A7 2.05658 0.00000 0.00000 -0.00007 -0.00007 2.05651 A8 2.07080 0.00002 0.00000 -0.00006 -0.00006 2.07075 A9 2.15580 -0.00002 0.00000 0.00012 0.00012 2.15593 A10 2.11055 0.00002 0.00000 0.00003 0.00003 2.11059 A11 2.09302 -0.00001 0.00000 -0.00001 -0.00002 2.09301 A12 2.07961 -0.00001 0.00000 -0.00002 -0.00002 2.07959 A13 2.10238 0.00000 0.00000 0.00001 0.00001 2.10238 A14 2.08674 0.00000 0.00000 0.00001 0.00001 2.08675 A15 2.09407 0.00000 0.00000 -0.00002 -0.00002 2.09405 A16 2.08389 -0.00001 0.00000 -0.00002 -0.00002 2.08387 A17 2.10061 0.00001 0.00000 0.00000 0.00000 2.10061 A18 2.09869 0.00000 0.00000 0.00002 0.00002 2.09871 A19 2.22759 -0.00008 0.00000 0.00017 0.00017 2.22776 A20 2.00241 0.00009 0.00000 0.00061 0.00061 2.00302 A21 2.05315 -0.00001 0.00000 -0.00078 -0.00078 2.05238 A22 2.16457 -0.00016 0.00000 0.00167 0.00110 2.16567 A23 2.09195 -0.00006 0.00000 -0.00060 -0.00117 2.09078 A24 2.02634 0.00022 0.00000 -0.00258 -0.00315 2.02319 A25 2.16536 -0.00024 0.00000 0.00171 0.00115 2.16652 A26 2.02567 0.00024 0.00000 -0.00226 -0.00281 2.02286 A27 2.09181 0.00000 0.00000 -0.00097 -0.00153 2.09028 A28 2.22741 0.00006 0.00000 -0.00037 -0.00037 2.22704 A29 2.05333 -0.00008 0.00000 -0.00053 -0.00053 2.05280 A30 2.00243 0.00002 0.00000 0.00090 0.00090 2.00333 A31 2.15551 0.00008 0.00000 -0.00025 -0.00025 2.15525 A32 2.07069 -0.00007 0.00000 0.00015 0.00015 2.07084 A33 2.05699 -0.00001 0.00000 0.00010 0.00010 2.05709 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09243 0.00001 0.00000 -0.00018 -0.00018 2.09224 A36 2.08046 -0.00001 0.00000 0.00017 0.00017 2.08063 A37 2.10223 0.00000 0.00000 -0.00009 -0.00009 2.10214 A38 2.08700 0.00000 0.00000 -0.00002 -0.00002 2.08698 A39 2.09396 0.00000 0.00000 0.00010 0.00010 2.09406 A40 2.08423 -0.00001 0.00000 0.00005 0.00005 2.08428 A41 2.09850 0.00000 0.00000 0.00003 0.00003 2.09853 A42 2.10046 0.00001 0.00000 -0.00008 -0.00008 2.10037 A43 2.09528 0.00001 0.00000 0.00005 0.00005 2.09533 A44 2.09773 0.00000 0.00000 -0.00007 -0.00007 2.09766 A45 2.09017 0.00000 0.00000 0.00002 0.00002 2.09019 A46 2.11734 0.00001 0.00000 -0.00012 -0.00012 2.11722 A47 2.07719 -0.00001 0.00000 0.00010 0.00010 2.07729 A48 2.08865 0.00000 0.00000 0.00002 0.00002 2.08867 D1 0.00011 0.00001 0.00000 -0.00115 -0.00115 -0.00104 D2 3.14127 0.00000 0.00000 0.00023 0.00023 3.14150 D3 -3.14149 0.00001 0.00000 -0.00066 -0.00066 3.14104 D4 -0.00033 0.00000 0.00000 0.00072 0.00072 0.00039 D5 0.00003 0.00000 0.00000 -0.00092 -0.00092 -0.00089 D6 3.14151 0.00000 0.00000 0.00079 0.00079 -3.14089 D7 -3.14156 0.00000 0.00000 -0.00141 -0.00141 3.14022 D8 -0.00008 0.00000 0.00000 0.00030 0.00030 0.00022 D9 -0.00022 -0.00001 0.00000 0.00314 0.00314 0.00292 D10 -3.14079 -0.00002 0.00000 0.00293 0.00293 -3.13787 D11 -3.14138 -0.00001 0.00000 0.00177 0.00177 -3.13962 D12 0.00123 -0.00001 0.00000 0.00155 0.00155 0.00279 D13 0.00020 0.00001 0.00000 -0.00314 -0.00314 -0.00294 D14 -3.14126 0.00001 0.00000 -0.00707 -0.00707 3.13486 D15 3.14072 0.00002 0.00000 -0.00292 -0.00292 3.13780 D16 -0.00074 0.00002 0.00000 -0.00685 -0.00685 -0.00759 D17 -3.12870 -0.00004 0.00000 -0.04489 -0.04489 3.10960 D18 0.00408 0.00006 0.00000 -0.04378 -0.04378 -0.03970 D19 0.01398 -0.00005 0.00000 -0.04511 -0.04511 -0.03113 D20 -3.13643 0.00005 0.00000 -0.04401 -0.04401 3.10275 D21 -0.00007 0.00000 0.00000 0.00118 0.00118 0.00111 D22 -3.14152 0.00000 0.00000 -0.00070 -0.00070 3.14096 D23 3.14139 -0.00001 0.00000 0.00508 0.00508 -3.13672 D24 -0.00006 -0.00001 0.00000 0.00320 0.00320 0.00314 D25 -0.00005 0.00000 0.00000 0.00090 0.00090 0.00085 D26 -3.14153 0.00000 0.00000 -0.00080 -0.00080 3.14086 D27 3.14140 -0.00001 0.00000 0.00279 0.00279 -3.13900 D28 -0.00008 0.00000 0.00000 0.00109 0.00109 0.00101 D29 -3.12729 -0.00004 0.00000 0.02857 0.02858 -3.09870 D30 -0.01455 0.00013 0.00000 -0.03676 -0.03678 -0.05133 D31 0.02334 -0.00014 0.00000 0.02743 0.02744 0.05079 D32 3.13608 0.00003 0.00000 -0.03790 -0.03792 3.09817 D33 -1.57080 0.00127 0.00000 0.00000 0.00000 -1.57079 D34 1.59914 0.00112 0.00000 0.06241 0.06240 1.66153 D35 1.59866 0.00111 0.00000 0.06306 0.06304 1.66170 D36 -1.51459 0.00097 0.00000 0.12548 0.12543 -1.38916 D37 -3.13047 -0.00001 0.00000 0.02871 0.02872 -3.10175 D38 0.01729 -0.00012 0.00000 0.02814 0.02815 0.04543 D39 -0.01823 0.00014 0.00000 -0.03595 -0.03596 -0.05420 D40 3.12952 0.00003 0.00000 -0.03652 -0.03653 3.09299 D41 -0.03397 -0.00004 0.00000 -0.03907 -0.03907 -0.07304 D42 3.10881 -0.00004 0.00000 -0.03919 -0.03919 3.06962 D43 3.10161 0.00007 0.00000 -0.03852 -0.03852 3.06309 D44 -0.03879 0.00007 0.00000 -0.03863 -0.03863 -0.07742 D45 3.13998 0.00001 0.00000 -0.00289 -0.00289 3.13708 D46 -0.00528 0.00002 0.00000 -0.00608 -0.00608 -0.01136 D47 -0.00279 0.00001 0.00000 -0.00278 -0.00278 -0.00558 D48 3.13514 0.00002 0.00000 -0.00597 -0.00597 3.12916 D49 -3.13975 -0.00002 0.00000 0.00283 0.00283 -3.13692 D50 0.00134 -0.00002 0.00000 0.00168 0.00168 0.00301 D51 0.00296 -0.00001 0.00000 0.00273 0.00273 0.00569 D52 -3.13914 -0.00001 0.00000 0.00157 0.00157 -3.13757 D53 0.00100 0.00000 0.00000 0.00112 0.00112 0.00211 D54 3.14097 0.00000 0.00000 -0.00050 -0.00050 3.14047 D55 -3.13696 -0.00001 0.00000 0.00429 0.00429 -3.13267 D56 0.00301 -0.00001 0.00000 0.00267 0.00267 0.00568 D57 0.00073 0.00000 0.00000 0.00070 0.00070 0.00142 D58 3.14079 0.00000 0.00000 -0.00080 -0.00080 3.13999 D59 -3.13924 0.00000 0.00000 0.00232 0.00232 -3.13691 D60 0.00082 0.00000 0.00000 0.00083 0.00083 0.00165 D61 -0.00057 0.00000 0.00000 -0.00076 -0.00076 -0.00133 D62 3.14027 0.00001 0.00000 -0.00112 -0.00112 3.13915 D63 -3.14062 -0.00001 0.00000 0.00073 0.00073 -3.13989 D64 0.00022 0.00000 0.00000 0.00038 0.00038 0.00059 D65 -0.00132 0.00001 0.00000 -0.00099 -0.00099 -0.00231 D66 3.14078 0.00001 0.00000 0.00017 0.00017 3.14096 D67 3.14102 0.00000 0.00000 -0.00063 -0.00063 3.14039 D68 -0.00006 0.00000 0.00000 0.00053 0.00053 0.00047 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.131304 0.001800 NO RMS Displacement 0.042288 0.001200 NO Predicted change in Energy=-1.227052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383860 0.886436 -0.051675 2 6 0 2.247778 1.034661 1.327859 3 6 0 1.347609 0.243367 2.062829 4 6 0 0.586595 -0.710344 1.360971 5 6 0 0.720955 -0.859782 -0.016018 6 6 0 1.619775 -0.062302 -0.731185 7 1 0 1.722432 -0.182353 -1.806235 8 1 0 0.122554 -1.603747 -0.535634 9 1 0 -0.114718 -1.344222 1.896084 10 6 0 1.248231 0.452776 3.515930 11 6 0 0.432208 -0.171623 4.380630 12 6 0 0.361036 0.139438 5.828285 13 6 0 1.115557 -0.457345 6.765171 14 6 0 1.076198 -0.242752 8.220463 15 6 0 0.259481 0.720867 8.841615 16 6 0 0.260742 0.874670 10.224690 17 6 0 1.079199 0.072545 11.026063 18 6 0 1.898166 -0.884676 10.427145 19 6 0 1.895621 -1.037225 9.041388 20 1 0 2.537165 -1.785215 8.580823 21 1 0 2.540946 -1.513284 11.037915 22 1 0 1.078631 0.196517 12.105581 23 1 0 -0.377818 1.626432 10.681481 24 1 0 -0.377907 1.360346 8.237702 25 1 0 1.853706 -1.186330 6.430599 26 1 0 -0.420207 0.841337 6.127534 27 1 0 -0.294126 -0.899204 4.012461 28 1 0 1.930696 1.202226 3.917001 29 1 0 2.846927 1.776474 1.851233 30 1 0 3.087388 1.512311 -0.594506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394132 0.000000 3 C 2.441000 1.405927 0.000000 4 C 2.788447 2.409496 1.407591 0.000000 5 C 2.411597 2.779588 2.435413 1.391576 0.000000 6 C 1.394871 2.416067 2.823831 2.421681 1.398326 7 H 2.158305 3.402890 3.910420 3.405892 2.160265 8 H 3.398343 3.866573 3.415348 2.147234 1.087000 9 H 3.874596 3.400493 2.164865 1.086272 2.142234 10 C 3.769021 2.474942 1.471473 2.536624 3.804666 11 C 4.957193 3.751110 2.526337 3.071221 4.459535 12 C 6.262887 4.961356 3.893943 4.553010 5.940022 13 C 7.062841 5.750858 4.759923 5.435916 6.804571 14 C 8.450640 7.107206 6.182753 6.892821 8.267197 15 C 9.144999 7.778710 6.882149 7.623346 9.009388 16 C 10.493400 9.117429 8.258075 9.010214 10.396740 17 C 11.183954 9.815620 8.968879 9.709252 11.087160 18 C 10.638534 9.306078 8.457977 9.162211 10.509334 19 C 9.307128 7.994701 7.116215 7.798025 9.134983 20 H 9.037768 7.787229 6.929245 7.555550 8.835198 21 H 11.347349 10.043065 9.222909 9.904920 11.221803 22 H 12.246570 10.873301 10.046463 10.794032 12.172791 23 H 11.107434 9.733149 8.897816 9.657252 11.037438 24 H 8.750183 7.399068 6.508003 7.246202 8.617444 25 H 6.826222 5.579072 4.623590 5.247215 6.553521 26 H 6.785827 5.494761 4.472647 5.112875 6.476055 27 H 5.184334 4.172313 2.793175 2.800310 4.154586 28 H 4.006928 2.613862 2.167338 3.463787 4.602606 29 H 2.151199 1.087743 2.154795 3.396133 3.867328 30 H 1.086893 2.151414 3.420304 3.875314 3.400217 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 2.157768 2.488856 0.000000 9 H 3.399166 4.293278 2.457011 0.000000 10 C 4.294338 5.380864 4.680984 2.776821 0.000000 11 C 5.249088 6.319976 5.129963 2.801265 1.342935 12 C 6.682198 7.761627 6.602654 4.229633 2.496454 13 C 7.523673 8.597263 7.456678 5.099817 3.376905 14 C 8.969953 10.047684 8.912406 6.529111 4.758780 15 C 9.700632 10.785767 9.662059 7.255689 5.423322 16 C 11.079535 12.165402 11.042926 8.627289 6.794158 17 C 11.770441 12.850938 11.721688 9.316071 7.521652 18 C 11.192057 12.254784 11.128899 8.777350 7.069377 19 C 9.824955 10.882634 9.756232 7.429069 5.759332 20 H 9.514386 10.541534 9.432554 7.205046 5.685341 21 H 11.893933 12.938839 11.823868 9.521250 7.881419 22 H 12.850774 13.931858 12.804505 10.393834 8.595146 23 H 11.708593 12.791631 11.683668 9.277780 7.440875 24 H 9.298150 10.376513 9.274035 6.899280 5.075740 25 H 7.253228 8.298834 7.190239 4.945852 3.398318 26 H 7.212498 8.281518 7.118345 4.772333 3.123322 27 H 5.183204 6.199808 4.621166 2.170088 2.110275 28 H 4.827146 5.892017 5.564964 3.840861 1.090087 29 H 3.399394 4.298670 4.954315 4.302568 2.660680 30 H 2.156844 2.490638 4.301573 4.961482 4.626099 11 12 13 14 15 11 C 0.000000 12 C 1.482406 0.000000 13 C 2.496925 1.342835 0.000000 14 C 3.894111 2.525874 1.471555 0.000000 15 C 4.552665 3.070592 2.536271 1.407628 0.000000 16 C 5.939458 4.458587 3.804371 2.435267 1.391600 17 C 6.681316 5.247583 4.293868 2.823262 2.421584 18 C 6.262413 4.955914 3.768971 2.440726 2.788720 19 C 4.961200 3.750136 2.475060 1.405902 2.409928 20 H 4.967509 4.002036 2.660978 2.154873 3.396514 21 H 7.110996 5.884194 4.626347 3.420201 3.875596 22 H 7.760686 6.318437 5.380416 3.909872 3.405792 23 H 6.602262 5.129383 4.680788 3.415351 2.147395 24 H 4.228500 2.800346 2.775388 2.164403 1.086236 25 H 2.693076 2.085307 1.090056 2.167596 3.462940 26 H 2.191888 1.092041 2.109911 2.791922 2.800487 27 H 1.092009 2.192084 3.124077 4.473924 5.123655 28 H 2.085156 2.691905 3.395688 4.619298 5.222690 29 H 4.002973 4.967543 5.668719 6.912297 7.528256 30 H 5.885371 7.111260 7.869721 9.210256 9.882501 16 17 18 19 20 16 C 0.000000 17 C 1.398383 0.000000 18 C 2.411938 1.394877 0.000000 19 C 2.779996 2.416003 1.394131 0.000000 20 H 3.867737 3.399432 2.151324 1.087744 0.000000 21 H 3.400440 2.156779 1.086901 2.151557 2.472097 22 H 2.160228 1.086613 2.158185 3.402774 4.298663 23 H 1.086998 2.157823 3.398596 3.866976 4.954718 24 H 2.142866 3.399492 3.874828 3.400469 4.302317 25 H 4.602214 4.827309 4.008160 2.615379 2.334361 26 H 4.153491 5.180236 5.180794 4.169244 4.654402 27 H 6.484311 7.212554 6.778976 5.486725 5.447124 28 H 6.533221 7.248447 6.836534 5.592469 5.571701 29 H 8.810016 9.497670 9.029293 7.779473 7.620300 30 H 11.200514 11.880378 11.341807 10.038471 9.765403 21 22 23 24 25 21 H 0.000000 22 H 2.490320 0.000000 23 H 4.301633 2.488768 0.000000 24 H 4.961718 4.293774 2.458223 0.000000 25 H 4.669749 5.892234 5.564290 3.838134 0.000000 26 H 6.198750 6.196721 4.621320 2.173469 3.061693 27 H 7.600772 8.281525 7.131737 4.792206 3.247001 28 H 7.645510 8.293992 7.160124 4.901337 3.468329 29 H 9.762749 10.524960 9.401850 7.166568 5.543942 30 H 12.031877 12.925116 11.796973 9.488902 7.626057 26 27 28 29 30 26 H 0.000000 27 H 2.742064 0.000000 28 H 3.247066 3.061854 0.000000 29 H 5.462179 4.657936 2.331660 0.000000 30 H 7.611784 6.202757 4.667739 2.471688 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3985010 0.1442117 0.1441847 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1582490294 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004958 -0.001159 0.000140 Rot= 1.000000 0.000049 0.000013 -0.000057 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101869820 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002128 0.000005224 -0.000006752 2 6 0.000008075 0.000013793 0.000024088 3 6 0.000024960 -0.000004010 0.000007616 4 6 -0.000010755 -0.000013323 0.000041411 5 6 0.000005909 0.000006155 -0.000040925 6 6 -0.000013937 -0.000017422 0.000009131 7 1 0.000000183 -0.000003679 -0.000007888 8 1 0.000000283 0.000004221 -0.000001764 9 1 -0.000001570 0.000009375 0.000022061 10 6 0.002172968 -0.002000403 0.000436585 11 6 -0.002240522 0.004179310 -0.000822373 12 6 -0.002165572 -0.004208687 0.000582796 13 6 0.002160031 0.002058754 -0.000199145 14 6 0.000013337 0.000012623 -0.000041983 15 6 -0.000006225 -0.000010823 -0.000043942 16 6 0.000014678 -0.000008912 0.000029024 17 6 -0.000020180 0.000022021 -0.000001364 18 6 0.000000713 -0.000012903 -0.000004634 19 6 0.000009708 -0.000004836 0.000023046 20 1 -0.000006884 -0.000002824 -0.000007048 21 1 -0.000003121 0.000002720 -0.000005453 22 1 -0.000007337 0.000002677 0.000004471 23 1 0.000007585 -0.000005699 0.000009066 24 1 0.000004109 -0.000003958 -0.000021461 25 1 -0.000005409 -0.000031807 -0.000002190 26 1 0.000026485 0.000008815 0.000043509 27 1 0.000029435 -0.000014726 -0.000034119 28 1 -0.000000940 0.000018133 -0.000000310 29 1 0.000002749 0.000000716 0.000004049 30 1 -0.000000884 -0.000000526 0.000004501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004208687 RMS 0.000841850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078919 RMS 0.000363358 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-04 DEPred=-1.23D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.1345D+00 6.4705D-01 Trust test= 9.36D-01 RLast= 2.16D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00077 0.00803 0.01723 0.01821 Eigenvalues --- 0.01970 0.02037 0.02061 0.02085 0.02097 Eigenvalues --- 0.02148 0.02166 0.02172 0.02232 0.02328 Eigenvalues --- 0.02363 0.02478 0.02529 0.02578 0.02607 Eigenvalues --- 0.02662 0.02716 0.02770 0.02848 0.02926 Eigenvalues --- 0.02999 0.11880 0.11958 0.12051 0.12385 Eigenvalues --- 0.13132 0.13250 0.13596 0.13970 0.14290 Eigenvalues --- 0.15006 0.15400 0.15810 0.15903 0.15957 Eigenvalues --- 0.16148 0.16623 0.19053 0.20105 0.20673 Eigenvalues --- 0.21058 0.21979 0.22233 0.22620 0.22770 Eigenvalues --- 0.23458 0.23928 0.32938 0.33721 0.34489 Eigenvalues --- 0.34767 0.34880 0.35000 0.35082 0.35109 Eigenvalues --- 0.35168 0.35186 0.35206 0.35217 0.35228 Eigenvalues --- 0.35322 0.35394 0.35632 0.35745 0.37966 Eigenvalues --- 0.39559 0.41703 0.41878 0.42267 0.42462 Eigenvalues --- 0.44925 0.45641 0.46542 0.47878 0.48836 Eigenvalues --- 0.48972 0.57647 0.609831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.68460951D-07 EMin= 1.52304806D-04 Quartic linear search produced a step of -0.03338. Iteration 1 RMS(Cart)= 0.00596589 RMS(Int)= 0.00001710 Iteration 2 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 0.00002 0.00000 0.00002 0.00002 2.63455 R2 2.63592 0.00003 0.00000 0.00004 0.00004 2.63596 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.65682 -0.00001 0.00000 -0.00001 -0.00001 2.65681 R5 2.05554 0.00000 0.00000 0.00001 0.00001 2.05554 R6 2.65996 -0.00001 0.00000 0.00001 0.00001 2.65997 R7 2.78068 -0.00005 0.00000 -0.00013 -0.00013 2.78055 R8 2.62970 0.00003 0.00000 0.00004 0.00004 2.62974 R9 2.05276 0.00001 0.00000 0.00000 0.00000 2.05276 R10 2.64245 -0.00001 0.00000 -0.00002 -0.00002 2.64244 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05336 0.00001 0.00000 0.00002 0.00002 2.05338 R13 2.53778 0.00008 -0.00001 0.00019 0.00018 2.53796 R14 2.05997 0.00001 0.00001 0.00001 0.00002 2.05999 R15 2.80134 -0.00010 0.00007 -0.00046 -0.00039 2.80096 R16 2.06360 0.00000 -0.00001 0.00001 -0.00001 2.06359 R17 2.53759 0.00014 0.00000 0.00027 0.00026 2.53785 R18 2.06366 0.00000 -0.00001 -0.00001 -0.00002 2.06363 R19 2.78084 -0.00006 0.00000 -0.00013 -0.00012 2.78071 R20 2.05991 0.00002 0.00001 0.00003 0.00004 2.05995 R21 2.66003 -0.00003 0.00000 -0.00003 -0.00002 2.66001 R22 2.65677 0.00001 0.00000 0.00001 0.00002 2.65679 R23 2.62974 0.00003 0.00000 0.00005 0.00005 2.62980 R24 2.05269 0.00001 0.00000 0.00000 0.00000 2.05269 R25 2.64256 -0.00002 0.00000 -0.00005 -0.00005 2.64251 R26 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63594 0.00002 0.00000 0.00003 0.00003 2.63597 R28 2.05340 0.00000 0.00000 0.00001 0.00001 2.05341 R29 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R30 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09543 0.00001 0.00000 0.00003 0.00003 2.09546 A2 2.08997 -0.00001 0.00000 -0.00002 -0.00002 2.08995 A3 2.09779 0.00000 0.00000 -0.00001 -0.00001 2.09778 A4 2.11759 -0.00003 0.00000 -0.00008 -0.00008 2.11751 A5 2.08847 0.00002 0.00000 0.00007 0.00007 2.08854 A6 2.07713 0.00001 0.00000 0.00001 0.00001 2.07714 A7 2.05651 0.00003 0.00000 0.00008 0.00008 2.05659 A8 2.07075 0.00004 0.00000 0.00012 0.00012 2.07087 A9 2.15593 -0.00007 0.00000 -0.00019 -0.00020 2.15573 A10 2.11059 -0.00001 0.00000 -0.00002 -0.00002 2.11056 A11 2.09301 -0.00002 0.00000 -0.00013 -0.00013 2.09287 A12 2.07959 0.00003 0.00000 0.00015 0.00015 2.07974 A13 2.10238 -0.00001 0.00000 -0.00003 -0.00003 2.10236 A14 2.08675 0.00001 0.00000 0.00005 0.00005 2.08679 A15 2.09405 0.00000 0.00000 -0.00002 -0.00002 2.09403 A16 2.08387 0.00001 0.00000 0.00002 0.00002 2.08389 A17 2.10061 0.00000 0.00000 0.00001 0.00001 2.10062 A18 2.09871 -0.00001 0.00000 -0.00004 -0.00004 2.09867 A19 2.22776 -0.00008 -0.00001 -0.00033 -0.00034 2.22743 A20 2.00302 0.00004 -0.00002 0.00018 0.00016 2.00318 A21 2.05238 0.00004 0.00003 0.00015 0.00018 2.05255 A22 2.16567 0.00008 -0.00004 0.00023 0.00022 2.16589 A23 2.09078 0.00006 0.00004 -0.00053 -0.00047 2.09030 A24 2.02319 -0.00001 0.00011 0.00028 0.00040 2.02359 A25 2.16652 0.00009 -0.00004 0.00026 0.00024 2.16676 A26 2.02286 -0.00001 0.00009 0.00033 0.00044 2.02330 A27 2.09028 0.00004 0.00005 -0.00057 -0.00050 2.08978 A28 2.22704 -0.00010 0.00001 -0.00040 -0.00039 2.22665 A29 2.05280 0.00005 0.00002 0.00017 0.00018 2.05298 A30 2.00333 0.00005 -0.00003 0.00023 0.00020 2.00353 A31 2.15525 -0.00008 0.00001 -0.00021 -0.00021 2.15505 A32 2.07084 0.00007 -0.00001 0.00020 0.00020 2.07104 A33 2.05709 0.00001 0.00000 0.00001 0.00001 2.05710 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09224 -0.00002 0.00001 -0.00009 -0.00009 2.09216 A36 2.08063 0.00002 -0.00001 0.00010 0.00009 2.08072 A37 2.10214 0.00000 0.00000 0.00001 0.00001 2.10215 A38 2.08698 0.00001 0.00000 0.00005 0.00005 2.08702 A39 2.09406 -0.00001 0.00000 -0.00005 -0.00006 2.09401 A40 2.08428 0.00000 0.00000 -0.00002 -0.00002 2.08426 A41 2.09853 -0.00001 0.00000 0.00000 0.00000 2.09854 A42 2.10037 0.00001 0.00000 0.00002 0.00002 2.10039 A43 2.09533 0.00000 0.00000 0.00003 0.00003 2.09536 A44 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09764 A45 2.09019 0.00000 0.00000 0.00000 -0.00001 2.09019 A46 2.11722 -0.00001 0.00000 -0.00002 -0.00002 2.11720 A47 2.07729 0.00000 0.00000 -0.00003 -0.00004 2.07725 A48 2.08867 0.00001 0.00000 0.00006 0.00006 2.08873 D1 -0.00104 0.00000 0.00004 -0.00034 -0.00031 -0.00135 D2 3.14150 0.00000 -0.00001 0.00003 0.00002 3.14152 D3 3.14104 0.00000 0.00002 -0.00024 -0.00022 3.14081 D4 0.00039 0.00000 -0.00002 0.00013 0.00011 0.00050 D5 -0.00089 0.00000 0.00003 -0.00016 -0.00013 -0.00102 D6 -3.14089 0.00000 -0.00003 0.00025 0.00022 -3.14066 D7 3.14022 0.00000 0.00005 -0.00026 -0.00021 3.14001 D8 0.00022 0.00000 -0.00001 0.00015 0.00014 0.00036 D9 0.00292 0.00000 -0.00010 0.00083 0.00073 0.00364 D10 -3.13787 0.00000 -0.00010 0.00053 0.00043 -3.13743 D11 -3.13962 0.00000 -0.00006 0.00046 0.00040 -3.13922 D12 0.00279 0.00000 -0.00005 0.00016 0.00011 0.00289 D13 -0.00294 0.00000 0.00010 -0.00084 -0.00073 -0.00367 D14 3.13486 0.00000 0.00024 -0.00169 -0.00145 3.13340 D15 3.13780 0.00000 0.00010 -0.00052 -0.00042 3.13738 D16 -0.00759 0.00000 0.00023 -0.00137 -0.00114 -0.00874 D17 3.10960 -0.00001 0.00150 -0.01182 -0.01032 3.09928 D18 -0.03970 -0.00001 0.00146 -0.01079 -0.00932 -0.04903 D19 -0.03113 0.00000 0.00151 -0.01214 -0.01063 -0.04176 D20 3.10275 -0.00001 0.00147 -0.01111 -0.00964 3.09311 D21 0.00111 0.00000 -0.00004 0.00036 0.00032 0.00143 D22 3.14096 0.00000 0.00002 -0.00014 -0.00011 3.14085 D23 -3.13672 0.00000 -0.00017 0.00121 0.00104 -3.13568 D24 0.00314 0.00000 -0.00011 0.00071 0.00060 0.00374 D25 0.00085 0.00000 -0.00003 0.00015 0.00012 0.00098 D26 3.14086 0.00000 0.00003 -0.00026 -0.00023 3.14063 D27 -3.13900 0.00000 -0.00009 0.00065 0.00056 -3.13844 D28 0.00101 0.00000 -0.00004 0.00024 0.00021 0.00121 D29 -3.09870 -0.00082 -0.00095 -0.00092 -0.00188 -3.10058 D30 -0.05133 0.00077 0.00123 -0.00120 0.00003 -0.05130 D31 0.05079 -0.00082 -0.00092 -0.00198 -0.00290 0.04789 D32 3.09817 0.00078 0.00127 -0.00226 -0.00099 3.09718 D33 -1.57079 0.00308 0.00000 0.00000 0.00000 -1.57080 D34 1.66153 0.00155 -0.00208 -0.00021 -0.00229 1.65924 D35 1.66170 0.00154 -0.00210 0.00030 -0.00180 1.65990 D36 -1.38916 0.00002 -0.00419 0.00009 -0.00409 -1.39325 D37 -3.10175 -0.00080 -0.00096 -0.00023 -0.00118 -3.10294 D38 0.04543 -0.00081 -0.00094 0.00059 -0.00035 0.04508 D39 -0.05420 0.00077 0.00120 0.00004 0.00124 -0.05296 D40 3.09299 0.00077 0.00122 0.00085 0.00207 3.09506 D41 -0.07304 0.00000 0.00130 0.01094 0.01224 -0.06080 D42 3.06962 0.00000 0.00131 0.01065 0.01195 3.08158 D43 3.06309 0.00001 0.00129 0.01014 0.01143 3.07452 D44 -0.07742 0.00000 0.00129 0.00985 0.01114 -0.06628 D45 3.13708 0.00000 0.00010 0.00050 0.00060 3.13768 D46 -0.01136 0.00000 0.00020 0.00128 0.00149 -0.00988 D47 -0.00558 0.00000 0.00009 0.00079 0.00088 -0.00469 D48 3.12916 0.00000 0.00020 0.00157 0.00177 3.13094 D49 -3.13692 0.00000 -0.00009 -0.00053 -0.00062 -3.13754 D50 0.00301 0.00000 -0.00006 -0.00021 -0.00026 0.00275 D51 0.00569 0.00000 -0.00009 -0.00080 -0.00089 0.00480 D52 -3.13757 0.00000 -0.00005 -0.00048 -0.00053 -3.13810 D53 0.00211 0.00000 -0.00004 -0.00030 -0.00034 0.00177 D54 3.14047 0.00000 0.00002 0.00012 0.00014 3.14060 D55 -3.13267 0.00000 -0.00014 -0.00108 -0.00122 -3.13389 D56 0.00568 0.00000 -0.00009 -0.00066 -0.00075 0.00493 D57 0.00142 0.00000 -0.00002 -0.00020 -0.00022 0.00120 D58 3.13999 0.00000 0.00003 0.00022 0.00024 3.14023 D59 -3.13691 0.00000 -0.00008 -0.00062 -0.00070 -3.13761 D60 0.00165 0.00000 -0.00003 -0.00021 -0.00023 0.00142 D61 -0.00133 0.00000 0.00003 0.00019 0.00021 -0.00112 D62 3.13915 0.00000 0.00004 0.00025 0.00029 3.13944 D63 -3.13989 0.00000 -0.00002 -0.00023 -0.00025 -3.14014 D64 0.00059 0.00000 -0.00001 -0.00016 -0.00017 0.00042 D65 -0.00231 0.00000 0.00003 0.00032 0.00036 -0.00195 D66 3.14096 0.00000 -0.00001 0.00000 0.00000 3.14095 D67 3.14039 0.00000 0.00002 0.00026 0.00028 3.14067 D68 0.00047 0.00000 -0.00002 -0.00006 -0.00008 0.00039 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.027431 0.001800 NO RMS Displacement 0.005968 0.001200 NO Predicted change in Energy=-5.720401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382227 0.886959 -0.052905 2 6 0 2.247703 1.035942 1.326711 3 6 0 1.350003 0.243419 2.063369 4 6 0 0.590529 -0.712878 1.363359 5 6 0 0.723353 -0.863049 -0.013722 6 6 0 1.619324 -0.063995 -0.730688 7 1 0 1.720939 -0.184775 -1.805765 8 1 0 0.126305 -1.609072 -0.531938 9 1 0 -0.107807 -1.348582 1.900198 10 6 0 1.251564 0.453867 3.516314 11 6 0 0.429880 -0.164098 4.380423 12 6 0 0.361510 0.145595 5.828296 13 6 0 1.110444 -0.459213 6.764717 14 6 0 1.073288 -0.244628 8.220002 15 6 0 0.255499 0.717300 8.842334 16 6 0 0.259289 0.871882 10.225345 17 6 0 1.081098 0.071984 11.025465 18 6 0 1.900683 -0.884006 10.425387 19 6 0 1.895611 -1.037358 9.039725 20 1 0 2.537637 -1.784359 8.578225 21 1 0 2.545858 -1.511071 11.035203 22 1 0 1.082321 0.196410 12.104936 23 1 0 -0.380247 1.622210 10.683117 24 1 0 -0.385328 1.354252 8.239393 25 1 0 1.841824 -1.194789 6.429635 26 1 0 -0.411700 0.855853 6.128638 27 1 0 -0.301767 -0.885785 4.011184 28 1 0 1.939079 1.198572 3.917627 29 1 0 2.845878 1.779480 1.848758 30 1 0 3.083683 1.513929 -0.597143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394143 0.000000 3 C 2.440951 1.405923 0.000000 4 C 2.788452 2.409552 1.407594 0.000000 5 C 2.411622 2.779671 2.435420 1.391598 0.000000 6 C 1.394892 2.416115 2.823790 2.421673 1.398317 7 H 2.158341 3.402946 3.910389 3.405887 2.160243 8 H 3.398357 3.866653 3.415374 2.147281 1.086999 9 H 3.874600 3.400480 2.164787 1.086273 2.142350 10 C 3.768991 2.474968 1.471404 2.536431 3.804528 11 C 4.956891 3.750964 2.526151 3.070773 4.459055 12 C 6.262703 4.961321 3.893760 4.552483 5.939485 13 C 7.064671 5.753326 4.759597 5.432249 6.801483 14 C 8.451911 7.108907 6.182143 6.889548 8.264328 15 C 9.147515 7.781709 6.883086 7.621859 9.008115 16 C 10.495214 9.119560 8.258479 9.008662 10.395376 17 C 11.184248 9.816110 8.967769 9.706337 11.084491 18 C 10.637801 9.305510 8.455630 9.157846 10.505311 19 C 9.306756 7.994568 7.113904 7.793275 9.130689 20 H 9.036398 7.786052 6.925728 7.549411 8.829609 21 H 11.345636 10.041463 9.219659 9.899747 11.216961 22 H 12.246620 10.873502 10.045244 10.791207 12.170176 23 H 11.110087 9.736127 8.899151 9.656757 11.037066 24 H 8.754423 7.404008 6.510653 7.246045 8.617396 25 H 6.830009 5.583970 4.623268 5.240719 6.548120 26 H 6.783691 5.492117 4.472704 5.115981 6.478546 27 H 5.182978 4.171238 2.792388 2.799476 4.153464 28 H 4.007319 2.614296 2.167395 3.463599 4.602584 29 H 2.151253 1.087748 2.154804 3.396183 3.867415 30 H 1.086889 2.151407 3.420258 3.875314 3.400229 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157747 2.488798 0.000000 9 H 3.399221 4.293358 2.457224 0.000000 10 C 4.294235 5.380772 4.680842 2.776426 0.000000 11 C 5.248643 6.319509 5.129464 2.800648 1.343030 12 C 6.681789 7.761191 6.602028 4.228804 2.496495 13 C 7.523048 8.596580 7.451972 5.093001 3.377240 14 C 8.969149 10.046842 8.908139 6.523314 4.758608 15 C 9.701195 10.786254 9.659487 7.252111 5.424761 16 C 11.079721 12.165548 11.040469 8.623995 6.794883 17 C 11.769253 12.849740 11.717985 9.311391 7.520788 18 C 11.189709 12.252442 11.123719 8.770901 7.067287 19 C 9.822664 10.880352 9.750592 7.421819 5.757310 20 H 9.510984 10.538165 9.425515 7.196133 5.682128 21 H 11.890697 12.935610 11.817893 9.514024 7.878443 22 H 12.849491 13.930569 12.800950 10.389422 8.594146 23 H 11.709676 12.792668 11.682262 9.275748 7.442506 24 H 9.300129 10.378351 9.272503 6.896936 5.079132 25 H 7.252477 8.297985 7.181792 4.933610 3.399104 26 H 7.212595 8.281655 7.122400 4.778241 3.122863 27 H 5.181822 6.198359 4.620211 2.169807 2.110071 28 H 4.827334 5.892237 5.564858 3.840280 1.090098 29 H 3.399467 4.298759 4.954400 4.302519 2.660795 30 H 2.156855 2.490669 4.301567 4.961481 4.626114 11 12 13 14 15 11 C 0.000000 12 C 1.482202 0.000000 13 C 2.497022 1.342975 0.000000 14 C 3.893947 2.525699 1.471489 0.000000 15 C 4.551475 3.069610 2.536061 1.407615 0.000000 16 C 5.938473 4.457799 3.804238 2.435280 1.391628 17 C 6.681048 5.247265 4.293834 2.823284 2.421592 18 C 6.262836 4.956044 3.769009 2.440719 2.788703 19 C 4.961859 3.750483 2.475156 1.405910 2.409928 20 H 4.968846 4.002794 2.661146 2.154858 3.396498 21 H 7.111806 5.884539 4.626431 3.420190 3.875571 22 H 7.760396 6.318097 5.380387 3.909899 3.405808 23 H 6.600845 5.128341 4.680635 3.415374 2.147444 24 H 4.226298 2.798572 2.775006 2.164336 1.086234 25 H 2.693544 2.085562 1.090077 2.167687 3.463182 26 H 2.191988 1.092027 2.109720 2.791066 2.797946 27 H 1.092006 2.192163 3.123819 4.473925 5.120590 28 H 2.085360 2.692237 3.397177 4.619832 5.226739 29 H 4.002982 4.967734 5.673634 6.916056 7.533152 30 H 5.885118 7.111177 7.872989 9.212831 9.886201 16 17 18 19 20 16 C 0.000000 17 C 1.398356 0.000000 18 C 2.411915 1.394894 0.000000 19 C 2.780008 2.416038 1.394131 0.000000 20 H 3.867750 3.399485 2.151360 1.087744 0.000000 21 H 3.400402 2.156775 1.086893 2.151547 2.472143 22 H 2.160210 1.086619 2.158217 3.402814 4.298730 23 H 1.086993 2.157760 3.398556 3.866985 4.954727 24 H 2.142945 3.399531 3.874817 3.400443 4.302255 25 H 4.602495 4.827533 4.008253 2.615387 2.334136 26 H 4.151324 5.178979 5.180375 4.169216 4.655082 27 H 6.482281 7.213167 6.781798 5.489779 5.452294 28 H 6.535726 7.247530 6.832975 5.589021 5.565727 29 H 8.813704 9.499576 9.030288 7.781233 7.621134 30 H 11.203378 11.881691 11.342211 10.039413 9.765463 21 22 23 24 25 21 H 0.000000 22 H 2.490334 0.000000 23 H 4.301569 2.488689 0.000000 24 H 4.961701 4.293834 2.458377 0.000000 25 H 4.669792 5.892480 5.564638 3.838364 0.000000 26 H 6.198698 6.195410 4.618612 2.168960 3.061716 27 H 7.605050 8.282250 7.128176 4.785656 3.246439 28 H 7.640041 8.292791 7.164537 4.909660 3.470996 29 H 9.762607 10.526415 9.406302 7.173682 5.553271 30 H 12.031266 12.926103 11.800628 9.494415 7.632495 26 27 28 29 30 26 H 0.000000 27 H 2.743902 0.000000 28 H 3.245332 3.061811 0.000000 29 H 5.457313 4.656972 2.332371 0.000000 30 H 7.608344 6.201337 4.668268 2.471741 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3974720 0.1442348 0.1442178 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1843587814 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000807 -0.000564 -0.000204 Rot= 1.000000 -0.000007 0.000046 -0.000142 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101870255 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002619 0.000001287 -0.000003689 2 6 0.000002969 0.000001574 0.000011221 3 6 0.000005066 0.000001488 -0.000025905 4 6 -0.000004602 -0.000000945 0.000021076 5 6 0.000003307 0.000003605 -0.000019522 6 6 -0.000006183 -0.000004851 0.000008888 7 1 0.000001697 0.000001202 -0.000001284 8 1 -0.000001887 0.000002551 0.000000596 9 1 -0.000001363 0.000005709 0.000009132 10 6 0.002060747 -0.002012868 0.000547606 11 6 -0.002061927 0.004072801 -0.000979090 12 6 -0.002065918 -0.004106495 0.000778913 13 6 0.002062888 0.002062541 -0.000342583 14 6 -0.000001811 -0.000004608 -0.000011553 15 6 0.000004354 -0.000004863 0.000013924 16 6 -0.000004811 0.000004137 -0.000014294 17 6 0.000005481 -0.000008224 -0.000000576 18 6 -0.000001404 -0.000003523 0.000003770 19 6 -0.000001497 0.000002177 0.000007757 20 1 -0.000003968 -0.000003651 -0.000002728 21 1 -0.000001009 -0.000002700 -0.000003010 22 1 -0.000004282 0.000001931 -0.000000119 23 1 0.000002786 -0.000000773 0.000003969 24 1 0.000003503 0.000007323 0.000015763 25 1 -0.000001983 -0.000003810 0.000002942 26 1 -0.000004449 -0.000001371 -0.000013931 27 1 0.000000793 -0.000007786 -0.000009951 28 1 0.000006258 0.000000150 0.000002510 29 1 0.000002624 -0.000001162 -0.000000961 30 1 0.000002002 -0.000000845 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106495 RMS 0.000821684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026154 RMS 0.000356159 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.35D-07 DEPred=-5.72D-07 R= 7.61D-01 Trust test= 7.61D-01 RLast= 3.18D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00020 0.00072 0.00760 0.01723 0.01819 Eigenvalues --- 0.01969 0.02037 0.02061 0.02085 0.02095 Eigenvalues --- 0.02147 0.02166 0.02171 0.02232 0.02330 Eigenvalues --- 0.02361 0.02478 0.02531 0.02578 0.02605 Eigenvalues --- 0.02661 0.02715 0.02771 0.02850 0.02929 Eigenvalues --- 0.02955 0.11797 0.11963 0.12010 0.12430 Eigenvalues --- 0.13064 0.13260 0.13663 0.14196 0.14513 Eigenvalues --- 0.14964 0.15463 0.15847 0.15937 0.15980 Eigenvalues --- 0.16432 0.16659 0.19313 0.20217 0.20792 Eigenvalues --- 0.21467 0.21819 0.22028 0.22284 0.22798 Eigenvalues --- 0.23424 0.24090 0.32954 0.33587 0.34506 Eigenvalues --- 0.34786 0.34859 0.35000 0.35082 0.35109 Eigenvalues --- 0.35163 0.35185 0.35204 0.35217 0.35228 Eigenvalues --- 0.35322 0.35397 0.35662 0.35721 0.38007 Eigenvalues --- 0.39536 0.41716 0.41898 0.42296 0.42461 Eigenvalues --- 0.44900 0.45643 0.46518 0.47872 0.48837 Eigenvalues --- 0.48980 0.57565 0.610041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.22728201D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82239 0.17761 Iteration 1 RMS(Cart)= 0.00711132 RMS(Int)= 0.00001526 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63455 0.00000 0.00000 0.00001 0.00001 2.63456 R2 2.63596 0.00001 -0.00001 0.00003 0.00002 2.63598 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65681 -0.00001 0.00000 -0.00002 -0.00002 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65997 -0.00001 0.00000 -0.00001 -0.00001 2.65996 R7 2.78055 0.00000 0.00002 -0.00002 0.00001 2.78056 R8 2.62974 0.00001 -0.00001 0.00003 0.00003 2.62977 R9 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R10 2.64244 0.00000 0.00000 -0.00002 -0.00001 2.64242 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00001 0.00001 2.05339 R13 2.53796 -0.00001 -0.00003 0.00007 0.00004 2.53799 R14 2.05999 0.00000 0.00000 0.00002 0.00001 2.06000 R15 2.80096 0.00000 0.00007 -0.00019 -0.00013 2.80083 R16 2.06359 0.00001 0.00000 0.00001 0.00001 2.06360 R17 2.53785 0.00000 -0.00005 0.00010 0.00005 2.53791 R18 2.06363 0.00000 0.00000 -0.00001 0.00000 2.06363 R19 2.78071 0.00001 0.00002 -0.00006 -0.00004 2.78067 R20 2.05995 0.00000 -0.00001 0.00002 0.00002 2.05996 R21 2.66001 0.00001 0.00000 0.00000 0.00001 2.66002 R22 2.65679 0.00001 0.00000 0.00003 0.00002 2.65681 R23 2.62980 -0.00001 -0.00001 0.00000 -0.00001 2.62979 R24 2.05269 -0.00001 0.00000 0.00000 0.00000 2.05268 R25 2.64251 0.00000 0.00001 -0.00002 -0.00001 2.64250 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63597 -0.00001 -0.00001 0.00002 0.00001 2.63598 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63453 0.00000 0.00000 0.00000 0.00000 2.63452 R30 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09546 0.00000 -0.00001 0.00001 0.00001 2.09546 A2 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A3 2.09778 0.00000 0.00000 -0.00001 -0.00001 2.09777 A4 2.11751 -0.00001 0.00001 -0.00008 -0.00006 2.11744 A5 2.08854 0.00000 -0.00001 0.00005 0.00004 2.08858 A6 2.07714 0.00001 0.00000 0.00003 0.00002 2.07717 A7 2.05659 0.00001 -0.00001 0.00009 0.00008 2.05666 A8 2.07087 0.00002 -0.00002 0.00011 0.00009 2.07096 A9 2.15573 -0.00003 0.00004 -0.00020 -0.00017 2.15556 A10 2.11056 0.00000 0.00000 -0.00002 -0.00002 2.11054 A11 2.09287 -0.00001 0.00002 -0.00009 -0.00007 2.09281 A12 2.07974 0.00001 -0.00003 0.00011 0.00009 2.07983 A13 2.10236 -0.00001 0.00001 -0.00004 -0.00004 2.10232 A14 2.08679 0.00000 -0.00001 0.00004 0.00003 2.08683 A15 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A16 2.08389 0.00000 0.00000 0.00004 0.00004 2.08393 A17 2.10062 0.00000 0.00000 -0.00003 -0.00003 2.10059 A18 2.09867 0.00000 0.00001 -0.00001 -0.00001 2.09867 A19 2.22743 -0.00003 0.00006 -0.00026 -0.00020 2.22723 A20 2.00318 0.00002 -0.00003 0.00012 0.00009 2.00327 A21 2.05255 0.00002 -0.00003 0.00014 0.00011 2.05266 A22 2.16589 0.00003 -0.00004 0.00013 0.00009 2.16598 A23 2.09030 0.00011 0.00008 -0.00024 -0.00015 2.09015 A24 2.02359 -0.00003 -0.00007 0.00017 0.00010 2.02369 A25 2.16676 0.00002 -0.00004 0.00012 0.00008 2.16683 A26 2.02330 -0.00004 -0.00008 0.00007 -0.00001 2.02329 A27 2.08978 0.00014 0.00009 -0.00018 -0.00009 2.08968 A28 2.22665 0.00006 0.00007 -0.00005 0.00002 2.22667 A29 2.05298 -0.00003 -0.00003 0.00006 0.00003 2.05301 A30 2.00353 -0.00003 -0.00004 0.00000 -0.00004 2.00349 A31 2.15505 0.00005 0.00004 -0.00002 0.00001 2.15506 A32 2.07104 -0.00003 -0.00004 0.00005 0.00002 2.07105 A33 2.05710 -0.00001 0.00000 -0.00003 -0.00003 2.05707 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09216 0.00001 0.00002 0.00001 0.00003 2.09218 A36 2.08072 -0.00002 -0.00002 -0.00002 -0.00004 2.08068 A37 2.10215 0.00000 0.00000 0.00002 0.00002 2.10217 A38 2.08702 0.00000 -0.00001 0.00004 0.00004 2.08706 A39 2.09401 -0.00001 0.00001 -0.00006 -0.00005 2.09395 A40 2.08426 0.00000 0.00000 -0.00001 0.00000 2.08425 A41 2.09854 0.00000 0.00000 -0.00003 -0.00003 2.09850 A42 2.10039 0.00001 0.00000 0.00004 0.00004 2.10043 A43 2.09536 0.00000 0.00000 -0.00001 -0.00002 2.09534 A44 2.09764 0.00000 0.00000 0.00002 0.00003 2.09767 A45 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09018 A46 2.11720 0.00001 0.00000 0.00002 0.00002 2.11722 A47 2.07725 -0.00001 0.00001 -0.00004 -0.00003 2.07722 A48 2.08873 0.00000 -0.00001 0.00002 0.00000 2.08874 D1 -0.00135 0.00000 0.00005 0.00003 0.00009 -0.00126 D2 3.14152 0.00000 0.00000 0.00002 0.00001 3.14153 D3 3.14081 0.00000 0.00004 -0.00001 0.00003 3.14085 D4 0.00050 0.00000 -0.00002 -0.00002 -0.00004 0.00045 D5 -0.00102 0.00000 0.00002 0.00006 0.00008 -0.00093 D6 -3.14066 0.00000 -0.00004 -0.00001 -0.00005 -3.14072 D7 3.14001 0.00000 0.00004 0.00010 0.00014 3.14014 D8 0.00036 0.00000 -0.00002 0.00003 0.00000 0.00036 D9 0.00364 0.00000 -0.00013 -0.00012 -0.00024 0.00340 D10 -3.13743 0.00000 -0.00008 0.00000 -0.00008 -3.13751 D11 -3.13922 0.00000 -0.00007 -0.00010 -0.00017 -3.13939 D12 0.00289 0.00000 -0.00002 0.00001 0.00000 0.00289 D13 -0.00367 0.00000 0.00013 0.00011 0.00024 -0.00343 D14 3.13340 0.00000 0.00026 0.00029 0.00055 3.13395 D15 3.13738 0.00000 0.00007 -0.00001 0.00006 3.13744 D16 -0.00874 0.00000 0.00020 0.00017 0.00037 -0.00836 D17 3.09928 0.00000 0.00183 0.00138 0.00321 3.10249 D18 -0.04903 0.00000 0.00166 0.00137 0.00303 -0.04600 D19 -0.04176 0.00000 0.00189 0.00150 0.00339 -0.03838 D20 3.09311 0.00000 0.00171 0.00149 0.00321 3.09632 D21 0.00143 0.00000 -0.00006 -0.00002 -0.00008 0.00135 D22 3.14085 0.00000 0.00002 0.00004 0.00006 3.14091 D23 -3.13568 0.00000 -0.00018 -0.00020 -0.00039 -3.13607 D24 0.00374 0.00000 -0.00011 -0.00014 -0.00024 0.00350 D25 0.00098 0.00000 -0.00002 -0.00007 -0.00009 0.00089 D26 3.14063 0.00000 0.00004 0.00001 0.00005 3.14068 D27 -3.13844 0.00000 -0.00010 -0.00013 -0.00023 -3.13867 D28 0.00121 0.00000 -0.00004 -0.00006 -0.00009 0.00112 D29 -3.10058 -0.00076 0.00033 -0.00034 -0.00001 -3.10059 D30 -0.05130 0.00077 -0.00001 0.00056 0.00056 -0.05074 D31 0.04789 -0.00076 0.00051 -0.00034 0.00018 0.04807 D32 3.09718 0.00077 0.00018 0.00057 0.00074 3.09792 D33 -1.57080 0.00303 0.00000 0.00000 0.00000 -1.57080 D34 1.65924 0.00154 0.00041 -0.00011 0.00030 1.65954 D35 1.65990 0.00154 0.00032 -0.00085 -0.00053 1.65937 D36 -1.39325 0.00005 0.00073 -0.00096 -0.00023 -1.39348 D37 -3.10294 -0.00076 0.00021 -0.00051 -0.00030 -3.10324 D38 0.04508 -0.00077 0.00006 -0.00175 -0.00169 0.04339 D39 -0.05296 0.00077 -0.00022 -0.00038 -0.00060 -0.05356 D40 3.09506 0.00076 -0.00037 -0.00162 -0.00199 3.09307 D41 -0.06080 -0.00001 -0.00217 -0.01141 -0.01358 -0.07438 D42 3.08158 0.00000 -0.00212 -0.01115 -0.01327 3.06831 D43 3.07452 0.00000 -0.00203 -0.01020 -0.01223 3.06229 D44 -0.06628 0.00000 -0.00198 -0.00994 -0.01191 -0.07820 D45 3.13768 0.00000 -0.00011 -0.00061 -0.00071 3.13696 D46 -0.00988 0.00000 -0.00026 -0.00150 -0.00176 -0.01164 D47 -0.00469 0.00000 -0.00016 -0.00087 -0.00103 -0.00572 D48 3.13094 0.00000 -0.00031 -0.00176 -0.00208 3.12886 D49 -3.13754 0.00000 0.00011 0.00062 0.00073 -3.13681 D50 0.00275 0.00000 0.00005 0.00025 0.00029 0.00304 D51 0.00480 0.00000 0.00016 0.00087 0.00103 0.00582 D52 -3.13810 0.00000 0.00010 0.00049 0.00059 -3.13751 D53 0.00177 0.00000 0.00006 0.00034 0.00040 0.00217 D54 3.14060 0.00000 -0.00002 -0.00007 -0.00010 3.14051 D55 -3.13389 0.00000 0.00022 0.00122 0.00144 -3.13246 D56 0.00493 0.00000 0.00013 0.00081 0.00095 0.00588 D57 0.00120 0.00000 0.00004 0.00023 0.00027 0.00147 D58 3.14023 0.00000 -0.00004 -0.00017 -0.00021 3.14002 D59 -3.13761 0.00000 0.00012 0.00064 0.00076 -3.13685 D60 0.00142 0.00000 0.00004 0.00024 0.00028 0.00170 D61 -0.00112 0.00000 -0.00004 -0.00023 -0.00027 -0.00139 D62 3.13944 0.00000 -0.00005 -0.00039 -0.00044 3.13901 D63 -3.14014 0.00000 0.00005 0.00017 0.00021 -3.13993 D64 0.00042 0.00000 0.00003 0.00001 0.00004 0.00046 D65 -0.00195 0.00000 -0.00006 -0.00033 -0.00039 -0.00235 D66 3.14095 0.00000 0.00000 0.00005 0.00005 3.14100 D67 3.14067 0.00000 -0.00005 -0.00018 -0.00023 3.14044 D68 0.00039 0.00000 0.00001 0.00020 0.00022 0.00060 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.027379 0.001800 NO RMS Displacement 0.007112 0.001200 NO Predicted change in Energy=-1.198575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378827 0.890751 -0.052996 2 6 0 2.243503 1.039732 1.326548 3 6 0 1.348493 0.244212 2.063230 4 6 0 0.592366 -0.714845 1.363381 5 6 0 0.726001 -0.865005 -0.013637 6 6 0 1.619396 -0.063105 -0.730622 7 1 0 1.721644 -0.183829 -1.805650 8 1 0 0.131536 -1.613133 -0.531787 9 1 0 -0.104149 -1.352469 1.900305 10 6 0 1.248931 0.454577 3.516114 11 6 0 0.431493 -0.168714 4.380453 12 6 0 0.361032 0.140780 5.828201 13 6 0 1.114025 -0.458705 6.764829 14 6 0 1.075599 -0.243780 8.220010 15 6 0 0.263253 0.723767 8.840769 16 6 0 0.264874 0.877827 10.223837 17 6 0 1.079372 0.072107 11.025581 18 6 0 1.894104 -0.888990 10.427041 19 6 0 1.891210 -1.041810 9.041316 20 1 0 2.529383 -1.792837 8.581006 21 1 0 2.533906 -1.520355 11.038075 22 1 0 1.079040 0.196311 12.105079 23 1 0 -0.370268 1.632606 10.680401 24 1 0 -0.370839 1.366184 8.236511 25 1 0 1.849302 -1.190574 6.430131 26 1 0 -0.417163 0.845613 6.128438 27 1 0 -0.294869 -0.895799 4.011356 28 1 0 1.931586 1.203923 3.917103 29 1 0 2.838935 1.785535 1.848496 30 1 0 3.078153 1.520023 -0.597319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394148 0.000000 3 C 2.440905 1.405915 0.000000 4 C 2.788460 2.409595 1.407589 0.000000 5 C 2.411652 2.779735 2.435413 1.391612 0.000000 6 C 1.394903 2.416134 2.823729 2.421654 1.398309 7 H 2.158334 3.402955 3.910332 3.405879 2.160236 8 H 3.398381 3.866717 3.415381 2.147312 1.086997 9 H 3.874610 3.400484 2.164741 1.086272 2.142415 10 C 3.769014 2.475031 1.471407 2.536313 3.804457 11 C 4.956819 3.751008 2.526048 3.070319 4.458653 12 C 6.262782 4.961521 3.893684 4.551947 5.939013 13 C 7.064241 5.752907 4.759632 5.432621 6.801709 14 C 8.451521 7.108532 6.182115 6.889758 8.264446 15 C 9.143446 7.777194 6.880607 7.621630 9.007710 16 C 10.492010 9.116081 8.256585 9.008414 10.394997 17 C 11.184527 9.816453 8.968042 9.706419 11.084556 18 C 10.641129 9.309191 8.457847 9.158317 10.505846 19 C 9.310160 7.998411 7.116324 7.793881 9.131327 20 H 9.042694 7.793096 6.930041 7.550378 8.830682 21 H 11.351183 10.047494 9.223163 9.900410 11.217769 22 H 12.247061 10.874009 10.045578 10.791252 12.170222 23 H 11.104670 9.730256 8.895921 9.656296 11.036409 24 H 8.746579 7.395198 6.505714 7.245575 8.616624 25 H 6.829586 5.583566 4.623769 5.241961 6.549041 26 H 6.784521 5.493175 4.472710 5.114678 6.477508 27 H 5.182603 4.171068 2.792034 2.798517 4.152552 28 H 4.007467 2.614426 2.167461 3.463621 4.602674 29 H 2.151281 1.087746 2.154810 3.396219 3.867479 30 H 1.086888 2.151414 3.420225 3.875321 3.400245 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157742 2.488791 0.000000 9 H 3.399243 4.293407 2.457350 0.000000 10 C 4.294183 5.380725 4.680759 2.776164 0.000000 11 C 5.248368 6.319224 5.128979 2.799879 1.343048 12 C 6.681557 7.760948 6.601388 4.227830 2.496513 13 C 7.522878 8.596387 7.452423 5.093757 3.377341 14 C 8.968956 10.046633 8.908442 6.523777 4.758611 15 C 9.698960 10.784103 9.660397 7.253674 5.421806 16 C 11.077918 12.163793 11.041110 8.625055 6.792721 17 C 11.769377 12.849845 11.717986 9.311326 7.521112 18 C 11.191560 12.254213 11.123262 8.770009 7.069818 19 C 9.824588 10.882167 9.750239 7.421051 5.760169 20 H 9.514540 10.541536 9.424700 7.194524 5.687140 21 H 11.893786 12.938599 11.817009 9.512432 7.882348 22 H 12.849689 13.930752 12.800869 10.389229 8.594526 23 H 11.706650 12.789723 11.683313 9.277477 7.438855 24 H 9.295880 10.374297 9.274253 6.899979 5.073148 25 H 7.252615 8.298067 7.183145 4.935737 3.399773 26 H 7.212492 8.281545 7.120751 4.775630 3.122981 27 H 5.181134 6.197643 4.619149 2.168284 2.110000 28 H 4.827439 5.892354 5.564944 3.840160 1.090105 29 H 3.399499 4.298781 4.954463 4.302499 2.660923 30 H 2.156858 2.490641 4.301571 4.961490 4.626182 11 12 13 14 15 11 C 0.000000 12 C 1.482135 0.000000 13 C 2.497037 1.343002 0.000000 14 C 3.893931 2.525716 1.471469 0.000000 15 C 4.551840 3.070017 2.536056 1.407620 0.000000 16 C 5.938699 4.458038 3.804223 2.435282 1.391622 17 C 6.680978 5.247237 4.293829 2.823301 2.421593 18 C 6.262528 4.955812 3.769014 2.440745 2.788713 19 C 4.961523 3.750210 2.475160 1.405922 2.409922 20 H 4.968255 4.002319 2.661136 2.154852 3.396486 21 H 7.111329 5.884178 4.626423 3.420204 3.875578 22 H 7.760310 6.318055 5.380385 3.909918 3.405795 23 H 6.601282 5.128762 4.680642 3.415389 2.147460 24 H 4.227154 2.799502 2.775048 2.164357 1.086233 25 H 2.693614 2.085610 1.090086 2.167649 3.462865 26 H 2.191923 1.092025 2.109686 2.791019 2.799028 27 H 1.092011 2.192175 3.123724 4.473934 5.124230 28 H 2.085451 2.692435 3.397394 4.619910 5.220764 29 H 4.003208 4.968226 5.672941 6.915466 7.526844 30 H 5.885139 7.111424 7.872381 9.212302 9.881052 16 17 18 19 20 16 C 0.000000 17 C 1.398351 0.000000 18 C 2.411913 1.394900 0.000000 19 C 2.779987 2.416029 1.394129 0.000000 20 H 3.867731 3.399484 2.151363 1.087747 0.000000 21 H 3.400407 2.156795 1.086891 2.151537 2.472136 22 H 2.160186 1.086620 2.158245 3.402824 4.298755 23 H 1.086991 2.157722 3.398532 3.866961 4.954705 24 H 2.142916 3.399509 3.874817 3.400443 4.302253 25 H 4.602271 4.827558 4.008523 2.615755 2.334844 26 H 4.151928 5.178797 5.179652 4.168430 4.653885 27 H 6.484905 7.212818 6.778840 5.486416 5.446355 28 H 6.531398 7.248292 6.838201 5.594864 5.575834 29 H 8.808863 9.500042 9.035332 7.786445 7.630679 30 H 11.199302 11.882061 11.346446 10.043660 9.773323 21 22 23 24 25 21 H 0.000000 22 H 2.490397 0.000000 23 H 4.301550 2.488603 0.000000 24 H 4.961695 4.293783 2.458369 0.000000 25 H 4.670181 5.892520 5.564318 3.837845 0.000000 26 H 6.197673 6.195197 4.619733 2.171892 3.061689 27 H 7.600449 8.281829 7.132650 4.793149 3.245741 28 H 7.648054 8.293677 7.157130 4.897426 3.472131 29 H 9.770891 10.527125 9.398134 7.161372 5.552294 30 H 12.038376 12.926700 11.793695 9.484501 7.631674 26 27 28 29 30 26 H 0.000000 27 H 2.743995 0.000000 28 H 3.245768 3.061833 0.000000 29 H 5.459261 4.657064 2.332529 0.000000 30 H 7.609721 6.201077 4.668462 2.471787 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3980657 0.1442628 0.1441873 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1869303906 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000587 0.000802 0.000135 Rot= 1.000000 -0.000011 -0.000032 0.000114 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.101870307 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001533 -0.000002887 -0.000003044 2 6 -0.000001709 -0.000005261 0.000002277 3 6 -0.000003035 0.000005474 -0.000010306 4 6 0.000001834 0.000003592 -0.000006512 5 6 -0.000000690 0.000002605 0.000002305 6 6 0.000003309 0.000004625 0.000002012 7 1 0.000000508 0.000001414 0.000000681 8 1 -0.000002041 0.000001536 0.000001161 9 1 0.000000924 0.000000701 -0.000005423 10 6 0.002058896 -0.002000497 0.000560978 11 6 -0.002056588 0.004024878 -0.001017150 12 6 -0.002029338 -0.004086593 0.000839912 13 6 0.002043298 0.002050889 -0.000380536 14 6 -0.000005222 0.000001404 0.000018121 15 6 -0.000000296 -0.000001028 -0.000010529 16 6 0.000003069 -0.000000268 0.000008915 17 6 -0.000003681 0.000000802 -0.000001747 18 6 -0.000000584 -0.000000919 -0.000003821 19 6 -0.000001302 -0.000003446 0.000000558 20 1 -0.000002407 -0.000002977 0.000000347 21 1 -0.000002464 -0.000004459 -0.000000495 22 1 -0.000001100 -0.000000888 -0.000000678 23 1 0.000000902 0.000002268 -0.000000570 24 1 -0.000000033 -0.000001122 -0.000008384 25 1 0.000000403 0.000004642 -0.000003917 26 1 -0.000003759 0.000005959 0.000008523 27 1 -0.000007028 0.000007336 0.000005360 28 1 0.000000405 -0.000004205 0.000001951 29 1 0.000003081 -0.000001915 -0.000000576 30 1 0.000003113 -0.000001659 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004086593 RMS 0.000816979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017065 RMS 0.000355020 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.19D-08 DEPred=-1.20D-07 R= 4.33D-01 Trust test= 4.33D-01 RLast= 2.68D-02 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00070 0.00785 0.01723 0.01824 Eigenvalues --- 0.01971 0.02038 0.02061 0.02084 0.02095 Eigenvalues --- 0.02147 0.02166 0.02171 0.02232 0.02332 Eigenvalues --- 0.02368 0.02478 0.02532 0.02577 0.02607 Eigenvalues --- 0.02663 0.02723 0.02772 0.02855 0.02929 Eigenvalues --- 0.03028 0.11935 0.11993 0.12014 0.12426 Eigenvalues --- 0.13117 0.13260 0.13661 0.14197 0.14696 Eigenvalues --- 0.14950 0.15465 0.15846 0.15966 0.15999 Eigenvalues --- 0.16600 0.16917 0.19508 0.20341 0.20884 Eigenvalues --- 0.21531 0.22014 0.22246 0.22489 0.23033 Eigenvalues --- 0.23434 0.24671 0.32869 0.33734 0.34651 Eigenvalues --- 0.34782 0.34856 0.35010 0.35082 0.35109 Eigenvalues --- 0.35169 0.35185 0.35203 0.35217 0.35228 Eigenvalues --- 0.35322 0.35397 0.35669 0.35862 0.38545 Eigenvalues --- 0.39837 0.41730 0.41886 0.42294 0.42814 Eigenvalues --- 0.44881 0.45643 0.46517 0.47864 0.48827 Eigenvalues --- 0.48980 0.57686 0.623181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.03025598D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55883 0.36297 0.07820 Iteration 1 RMS(Cart)= 0.00260340 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 -0.00001 0.00001 0.00000 2.63456 R2 2.63598 -0.00001 -0.00001 0.00000 -0.00001 2.63597 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65679 0.00000 0.00001 -0.00001 0.00000 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65996 0.00000 0.00000 -0.00001 0.00000 2.65995 R7 2.78056 0.00002 0.00001 0.00002 0.00003 2.78058 R8 2.62977 0.00000 -0.00002 0.00001 -0.00001 2.62976 R9 2.05276 0.00000 0.00000 0.00000 0.00000 2.05275 R10 2.64242 0.00000 0.00001 -0.00001 0.00000 2.64242 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53799 -0.00003 -0.00003 -0.00002 -0.00005 2.53795 R14 2.06000 0.00000 -0.00001 0.00000 -0.00001 2.05999 R15 2.80083 0.00003 0.00009 0.00002 0.00011 2.80093 R16 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R17 2.53791 -0.00004 -0.00004 -0.00001 -0.00006 2.53785 R18 2.06363 0.00001 0.00000 0.00001 0.00001 2.06364 R19 2.78067 0.00000 0.00003 0.00000 0.00003 2.78070 R20 2.05996 0.00000 -0.00001 0.00000 -0.00001 2.05996 R21 2.66002 -0.00001 0.00000 -0.00001 -0.00001 2.66001 R22 2.65681 0.00000 -0.00001 0.00000 -0.00001 2.65680 R23 2.62979 0.00000 0.00000 0.00000 0.00000 2.62979 R24 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R25 2.64250 0.00000 0.00001 -0.00001 0.00000 2.64250 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63598 0.00001 -0.00001 0.00001 0.00000 2.63598 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09546 0.00000 -0.00001 0.00000 -0.00001 2.09546 A2 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A3 2.09777 0.00000 0.00001 0.00000 0.00001 2.09778 A4 2.11744 0.00000 0.00003 -0.00002 0.00002 2.11746 A5 2.08858 0.00000 -0.00002 0.00000 -0.00002 2.08855 A6 2.07717 0.00000 -0.00001 0.00001 0.00000 2.07717 A7 2.05666 -0.00001 -0.00004 0.00002 -0.00002 2.05665 A8 2.07096 -0.00001 -0.00005 0.00002 -0.00003 2.07093 A9 2.15556 0.00002 0.00009 -0.00004 0.00005 2.15561 A10 2.11054 0.00000 0.00001 -0.00001 0.00000 2.11055 A11 2.09281 0.00000 0.00004 -0.00002 0.00002 2.09283 A12 2.07983 -0.00001 -0.00005 0.00002 -0.00003 2.07980 A13 2.10232 0.00000 0.00002 -0.00001 0.00001 2.10233 A14 2.08683 0.00000 -0.00002 0.00000 -0.00002 2.08681 A15 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A16 2.08393 0.00000 -0.00002 0.00001 -0.00001 2.08392 A17 2.10059 0.00000 0.00001 -0.00001 0.00000 2.10059 A18 2.09867 0.00000 0.00001 0.00000 0.00000 2.09867 A19 2.22723 0.00002 0.00011 -0.00002 0.00010 2.22733 A20 2.00327 -0.00001 -0.00005 0.00002 -0.00003 2.00323 A21 2.05266 -0.00001 -0.00006 0.00000 -0.00006 2.05260 A22 2.16598 0.00001 -0.00006 -0.00005 -0.00010 2.16587 A23 2.09015 0.00013 0.00010 0.00002 0.00012 2.09027 A24 2.02369 -0.00003 -0.00008 0.00003 -0.00005 2.02364 A25 2.16683 0.00002 -0.00005 -0.00003 -0.00008 2.16675 A26 2.02329 -0.00002 -0.00003 0.00002 -0.00001 2.02328 A27 2.08968 0.00011 0.00008 0.00000 0.00008 2.08977 A28 2.22667 -0.00004 0.00002 -0.00002 0.00000 2.22668 A29 2.05301 0.00001 -0.00003 0.00001 -0.00002 2.05299 A30 2.00349 0.00002 0.00000 0.00001 0.00001 2.00350 A31 2.15506 -0.00003 0.00001 -0.00002 -0.00001 2.15505 A32 2.07105 0.00002 -0.00002 0.00002 0.00000 2.07105 A33 2.05707 0.00001 0.00001 0.00000 0.00002 2.05708 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09218 -0.00001 -0.00001 0.00000 -0.00001 2.09218 A36 2.08068 0.00001 0.00001 0.00000 0.00001 2.08069 A37 2.10217 0.00000 -0.00001 0.00000 -0.00001 2.10216 A38 2.08706 0.00000 -0.00002 0.00001 -0.00001 2.08705 A39 2.09395 0.00000 0.00003 -0.00001 0.00001 2.09397 A40 2.08425 0.00000 0.00000 0.00000 0.00001 2.08426 A41 2.09850 0.00000 0.00001 -0.00002 0.00000 2.09850 A42 2.10043 0.00000 -0.00002 0.00001 0.00000 2.10042 A43 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A44 2.09767 0.00000 -0.00001 0.00001 0.00000 2.09767 A45 2.09018 0.00000 0.00001 -0.00001 0.00000 2.09017 A46 2.11722 -0.00001 -0.00001 0.00000 -0.00001 2.11722 A47 2.07722 0.00000 0.00002 -0.00001 0.00001 2.07723 A48 2.08874 0.00000 -0.00001 0.00001 0.00000 2.08874 D1 -0.00126 0.00000 -0.00001 -0.00002 -0.00003 -0.00129 D2 3.14153 0.00000 -0.00001 0.00001 0.00000 3.14154 D3 3.14085 0.00000 0.00000 -0.00002 -0.00001 3.14083 D4 0.00045 0.00000 0.00001 0.00001 0.00002 0.00048 D5 -0.00093 0.00000 -0.00003 -0.00001 -0.00004 -0.00097 D6 -3.14072 0.00000 0.00001 0.00001 0.00002 -3.14070 D7 3.14014 0.00000 -0.00004 -0.00001 -0.00006 3.14008 D8 0.00036 0.00000 -0.00001 0.00001 0.00000 0.00035 D9 0.00340 0.00000 0.00005 0.00005 0.00010 0.00350 D10 -3.13751 0.00000 0.00000 0.00005 0.00005 -3.13746 D11 -3.13939 0.00000 0.00004 0.00003 0.00007 -3.13932 D12 0.00289 0.00000 -0.00001 0.00002 0.00002 0.00290 D13 -0.00343 0.00000 -0.00005 -0.00006 -0.00011 -0.00354 D14 3.13395 0.00000 -0.00013 -0.00008 -0.00021 3.13374 D15 3.13744 0.00000 0.00000 -0.00005 -0.00005 3.13739 D16 -0.00836 0.00000 -0.00008 -0.00008 -0.00016 -0.00852 D17 3.10249 0.00000 -0.00061 -0.00048 -0.00109 3.10140 D18 -0.04600 0.00000 -0.00061 -0.00042 -0.00102 -0.04702 D19 -0.03838 0.00000 -0.00066 -0.00049 -0.00115 -0.03953 D20 3.09632 0.00000 -0.00066 -0.00042 -0.00108 3.09524 D21 0.00135 0.00000 0.00001 0.00003 0.00004 0.00139 D22 3.14091 0.00000 -0.00002 0.00000 -0.00002 3.14090 D23 -3.13607 0.00000 0.00009 0.00006 0.00014 -3.13592 D24 0.00350 0.00000 0.00006 0.00003 0.00009 0.00359 D25 0.00089 0.00000 0.00003 0.00001 0.00004 0.00093 D26 3.14068 0.00000 0.00000 -0.00001 -0.00002 3.14066 D27 -3.13867 0.00000 0.00006 0.00003 0.00009 -3.13858 D28 0.00112 0.00000 0.00003 0.00001 0.00004 0.00116 D29 -3.10059 -0.00076 0.00015 0.00006 0.00021 -3.10038 D30 -0.05074 0.00077 -0.00025 0.00001 -0.00024 -0.05098 D31 0.04807 -0.00076 0.00015 -0.00001 0.00014 0.04821 D32 3.09792 0.00076 -0.00025 -0.00006 -0.00031 3.09761 D33 -1.57080 0.00302 0.00000 0.00000 0.00000 -1.57080 D34 1.65954 0.00154 0.00005 0.00007 0.00012 1.65966 D35 1.65937 0.00154 0.00037 0.00006 0.00043 1.65980 D36 -1.39348 0.00006 0.00042 0.00013 0.00055 -1.39294 D37 -3.10324 -0.00076 0.00022 0.00004 0.00026 -3.10298 D38 0.04339 -0.00076 0.00077 0.00001 0.00079 0.04418 D39 -0.05356 0.00077 0.00017 -0.00003 0.00013 -0.05343 D40 3.09307 0.00077 0.00072 -0.00006 0.00066 3.09373 D41 -0.07438 0.00000 0.00504 -0.00025 0.00479 -0.06960 D42 3.06831 0.00000 0.00492 -0.00025 0.00467 3.07298 D43 3.06229 0.00000 0.00450 -0.00023 0.00428 3.06657 D44 -0.07820 0.00000 0.00438 -0.00022 0.00416 -0.07404 D45 3.13696 0.00000 0.00027 -0.00001 0.00026 3.13722 D46 -0.01164 0.00000 0.00066 -0.00005 0.00061 -0.01103 D47 -0.00572 0.00000 0.00038 -0.00002 0.00037 -0.00535 D48 3.12886 0.00000 0.00078 -0.00005 0.00073 3.12959 D49 -3.13681 0.00000 -0.00027 0.00001 -0.00026 -3.13707 D50 0.00304 0.00000 -0.00011 -0.00001 -0.00012 0.00293 D51 0.00582 0.00000 -0.00038 0.00002 -0.00037 0.00546 D52 -3.13751 0.00000 -0.00022 0.00000 -0.00022 -3.13773 D53 0.00217 0.00000 -0.00015 0.00000 -0.00015 0.00202 D54 3.14051 0.00000 0.00003 0.00000 0.00003 3.14053 D55 -3.13246 0.00000 -0.00054 0.00004 -0.00050 -3.13296 D56 0.00588 0.00000 -0.00036 0.00003 -0.00033 0.00555 D57 0.00147 0.00000 -0.00010 0.00001 -0.00009 0.00138 D58 3.14002 0.00000 0.00008 0.00000 0.00008 3.14010 D59 -3.13685 0.00000 -0.00028 0.00002 -0.00026 -3.13712 D60 0.00170 0.00000 -0.00011 0.00001 -0.00010 0.00160 D61 -0.00139 0.00000 0.00010 -0.00001 0.00009 -0.00130 D62 3.13901 0.00000 0.00017 -0.00002 0.00015 3.13916 D63 -3.13993 0.00000 -0.00007 0.00000 -0.00008 -3.14001 D64 0.00046 0.00000 -0.00001 -0.00001 -0.00001 0.00045 D65 -0.00235 0.00000 0.00015 0.00000 0.00014 -0.00220 D66 3.14100 0.00000 -0.00002 0.00002 0.00000 3.14100 D67 3.14044 0.00000 0.00008 0.00000 0.00008 3.14052 D68 0.00060 0.00000 -0.00009 0.00003 -0.00006 0.00054 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009945 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-3.600758D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380090 0.889359 -0.052953 2 6 0 2.245123 1.038230 1.326638 3 6 0 1.349076 0.243829 2.063264 4 6 0 0.591613 -0.714091 1.363307 5 6 0 0.724881 -0.864143 -0.013755 6 6 0 1.619266 -0.063299 -0.730690 7 1 0 1.721232 -0.183950 -1.805752 8 1 0 0.129378 -1.611403 -0.531966 9 1 0 -0.105603 -1.350997 1.900174 10 6 0 1.249969 0.454116 3.516206 11 6 0 0.431017 -0.167265 4.380449 12 6 0 0.361280 0.142472 5.828237 13 6 0 1.112876 -0.458801 6.764801 14 6 0 1.074829 -0.244021 8.220030 15 6 0 0.260424 0.721441 8.841325 16 6 0 0.262751 0.875670 10.224375 17 6 0 1.079903 0.072081 11.025561 18 6 0 1.896486 -0.887115 10.426496 19 6 0 1.892881 -1.040102 9.040792 20 1 0 2.532510 -1.789638 8.580071 21 1 0 2.538247 -1.516903 11.037105 22 1 0 1.080061 0.196359 12.105050 23 1 0 -0.374043 1.628803 10.681360 24 1 0 -0.376102 1.361875 8.237518 25 1 0 1.846903 -1.191857 6.429973 26 1 0 -0.415325 0.849077 6.128441 27 1 0 -0.297356 -0.892335 4.011351 28 1 0 1.934422 1.201733 3.917347 29 1 0 2.841651 1.783104 1.848661 30 1 0 3.080238 1.517769 -0.597214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394149 0.000000 3 C 2.440917 1.405913 0.000000 4 C 2.788457 2.409578 1.407587 0.000000 5 C 2.411643 2.779715 2.435413 1.391610 0.000000 6 C 1.394897 2.416125 2.823741 2.421658 1.398310 7 H 2.158330 3.402948 3.910343 3.405881 2.160238 8 H 3.398378 3.866697 3.415373 2.147299 1.086998 9 H 3.874605 3.400479 2.164754 1.086271 2.142394 10 C 3.769019 2.475021 1.471421 2.536358 3.804491 11 C 4.956853 3.750995 2.526099 3.070497 4.458815 12 C 6.262733 4.961415 3.893717 4.552181 5.939222 13 C 7.064357 5.752973 4.759614 5.432589 6.801740 14 C 8.451657 7.108629 6.182149 6.889783 8.264517 15 C 9.144909 7.778811 6.881525 7.621758 9.007899 16 C 10.493178 9.117343 8.257303 9.008552 10.395183 17 C 11.184449 9.816328 8.967982 9.706474 11.084632 18 C 10.639952 9.307842 8.457088 9.158276 10.505810 19 C 9.308942 7.996982 7.115483 7.793803 9.131266 20 H 9.040430 7.790490 6.928512 7.550203 8.830511 21 H 11.349207 10.045287 9.221937 9.900316 11.217661 22 H 12.246933 10.873834 10.045500 10.791318 12.170302 23 H 11.106642 9.732401 8.897126 9.656487 11.036662 24 H 8.749387 7.398366 6.507509 7.245749 8.616892 25 H 6.829647 5.583538 4.623545 5.241671 6.548891 26 H 6.784217 5.492820 4.472706 5.115068 6.477790 27 H 5.182829 4.171206 2.792248 2.798959 4.152980 28 H 4.007428 2.614391 2.167448 3.463616 4.602651 29 H 2.151268 1.087746 2.154809 3.396207 3.867458 30 H 1.086888 2.151413 3.420232 3.875319 3.400241 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157750 2.488805 0.000000 9 H 3.399233 4.293391 2.457302 0.000000 10 C 4.294208 5.380748 4.680789 2.776250 0.000000 11 C 5.248475 6.319337 5.129166 2.800169 1.343024 12 C 6.681646 7.761044 6.601670 4.228251 2.496473 13 C 7.522981 8.596512 7.452421 5.093653 3.377215 14 C 8.969084 10.046778 8.908482 6.523756 4.758574 15 C 9.699781 10.784894 9.660120 7.253176 5.422874 16 C 11.078594 12.164453 11.040933 8.624735 6.793515 17 C 11.769396 12.849881 11.718108 9.311459 7.520990 18 C 11.190993 12.253695 11.123631 8.770503 7.068875 19 C 9.823995 10.881635 9.750591 7.421525 5.759087 20 H 9.513388 10.540481 9.425287 7.195351 5.685251 21 H 11.892792 12.937668 11.817571 9.513200 7.880895 22 H 12.849684 13.930762 12.801015 10.389399 8.594391 23 H 11.707748 12.790786 11.682938 9.276880 7.440211 24 H 9.297385 10.375724 9.273604 6.898896 5.075325 25 H 7.252625 8.298123 7.182932 4.935250 3.399353 26 H 7.212466 8.281512 7.121214 4.776453 3.122975 27 H 5.181476 6.197999 4.619620 2.168919 2.110050 28 H 4.827409 5.892319 5.564918 3.840198 1.090102 29 H 3.399482 4.298764 4.954442 4.302505 2.660896 30 H 2.156857 2.490645 4.301576 4.961486 4.626171 11 12 13 14 15 11 C 0.000000 12 C 1.482191 0.000000 13 C 2.497010 1.342973 0.000000 14 C 3.893940 2.525708 1.471485 0.000000 15 C 4.551738 3.069866 2.536060 1.407616 0.000000 16 C 5.938644 4.457950 3.804231 2.435278 1.391625 17 C 6.681007 5.247242 4.293833 2.823287 2.421590 18 C 6.262624 4.955894 3.769020 2.440734 2.788712 19 C 4.961622 3.750306 2.475168 1.405918 2.409925 20 H 4.968420 4.002484 2.661146 2.154854 3.396490 21 H 7.111470 5.884302 4.626429 3.420195 3.875579 22 H 7.760344 6.318064 5.380388 3.909903 3.405791 23 H 6.601171 5.128614 4.680646 3.415384 2.147459 24 H 4.226900 2.799162 2.775033 2.164350 1.086234 25 H 2.693524 2.085568 1.090081 2.167670 3.462982 26 H 2.191968 1.092030 2.109715 2.791087 2.798690 27 H 1.092010 2.192191 3.123811 4.473945 5.122894 28 H 2.085389 2.692269 3.397102 4.619761 5.222883 29 H 4.003130 4.967991 5.673026 6.915579 7.529091 30 H 5.885137 7.111300 7.872522 9.212456 9.882889 16 17 18 19 20 16 C 0.000000 17 C 1.398352 0.000000 18 C 2.411918 1.394899 0.000000 19 C 2.779995 2.416028 1.394128 0.000000 20 H 3.867739 3.399483 2.151362 1.087747 0.000000 21 H 3.400414 2.156796 1.086892 2.151534 2.472131 22 H 2.160184 1.086619 2.158242 3.402821 4.298752 23 H 1.086992 2.157734 3.398543 3.866971 4.954715 24 H 2.142926 3.399515 3.874821 3.400445 4.302255 25 H 4.602357 4.827552 4.008431 2.615630 2.334592 26 H 4.151767 5.178920 5.179972 4.168765 4.654357 27 H 6.483921 7.212911 6.779901 5.487646 5.448532 28 H 6.532948 7.247967 6.836209 5.592606 5.571985 29 H 8.810604 9.499834 9.033419 7.784434 7.627053 30 H 11.200772 11.881929 11.344907 10.042095 9.770441 21 22 23 24 25 21 H 0.000000 22 H 2.490397 0.000000 23 H 4.301564 2.488616 0.000000 24 H 4.961701 4.293791 2.458377 0.000000 25 H 4.670040 5.892511 5.564442 3.838035 0.000000 26 H 6.198099 6.195327 4.619388 2.170876 3.061701 27 H 7.602102 8.281938 7.130991 4.790423 3.246120 28 H 7.645034 8.293322 7.159837 4.901841 3.471343 29 H 9.767784 10.526845 9.401120 7.165812 5.552327 30 H 12.035795 12.926497 11.796211 9.488048 7.631811 26 27 28 29 30 26 H 0.000000 27 H 2.743812 0.000000 28 H 3.245707 3.061828 0.000000 29 H 5.458646 4.657098 2.332492 0.000000 30 H 7.609240 6.201258 4.668407 2.471766 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3979578 0.1442483 0.1442001 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1855798626 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000217 -0.000316 -0.000047 Rot= 1.000000 0.000005 0.000011 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101870342 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001595 -0.000000859 -0.000000116 2 6 0.000001292 -0.000000578 0.000001639 3 6 0.000000420 0.000000656 -0.000002786 4 6 -0.000000623 0.000001699 0.000000055 5 6 0.000000138 0.000002138 -0.000001713 6 6 0.000000498 0.000000418 0.000000943 7 1 0.000000491 0.000000961 -0.000000056 8 1 -0.000001440 0.000002392 -0.000000057 9 1 -0.000001001 0.000002438 0.000000246 10 6 0.002074427 -0.002001727 0.000532705 11 6 -0.002076986 0.004059889 -0.000975587 12 6 -0.002059987 -0.004110652 0.000788611 13 6 0.002063797 0.002053945 -0.000344790 14 6 -0.000001702 -0.000000411 0.000001528 15 6 0.000000754 -0.000000325 -0.000000934 16 6 0.000000464 0.000000205 0.000000316 17 6 -0.000000061 -0.000001722 0.000000033 18 6 -0.000001761 -0.000001754 -0.000000562 19 6 -0.000001769 -0.000001907 0.000000791 20 1 -0.000002801 -0.000002358 -0.000000511 21 1 -0.000002641 -0.000003184 -0.000000355 22 1 -0.000001114 -0.000000927 -0.000000030 23 1 0.000001566 0.000000900 0.000000457 24 1 0.000001426 0.000001490 -0.000000013 25 1 -0.000001565 -0.000000995 -0.000000455 26 1 0.000000367 0.000002338 0.000000492 27 1 -0.000001013 0.000001626 -0.000001426 28 1 0.000001841 -0.000000766 0.000000686 29 1 0.000002781 -0.000001564 0.000000311 30 1 0.000002608 -0.000001364 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110652 RMS 0.000821260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003027048 RMS 0.000356102 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.49D-08 DEPred=-3.60D-08 R= 9.70D-01 Trust test= 9.70D-01 RLast= 9.44D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00028 0.00069 0.00835 0.01724 0.01822 Eigenvalues --- 0.01970 0.02038 0.02061 0.02083 0.02095 Eigenvalues --- 0.02147 0.02166 0.02171 0.02233 0.02332 Eigenvalues --- 0.02370 0.02479 0.02531 0.02577 0.02607 Eigenvalues --- 0.02662 0.02722 0.02772 0.02854 0.02928 Eigenvalues --- 0.03013 0.11932 0.11969 0.12013 0.12425 Eigenvalues --- 0.13110 0.13257 0.13658 0.14190 0.14703 Eigenvalues --- 0.14932 0.15455 0.15847 0.15959 0.16000 Eigenvalues --- 0.16541 0.16707 0.19292 0.20339 0.20806 Eigenvalues --- 0.21498 0.22013 0.22241 0.22482 0.22993 Eigenvalues --- 0.23424 0.24624 0.32852 0.33713 0.34516 Eigenvalues --- 0.34783 0.34856 0.35004 0.35082 0.35109 Eigenvalues --- 0.35168 0.35185 0.35202 0.35217 0.35227 Eigenvalues --- 0.35322 0.35396 0.35591 0.35743 0.38463 Eigenvalues --- 0.39507 0.41731 0.41885 0.42294 0.42780 Eigenvalues --- 0.44872 0.45638 0.46516 0.47854 0.48821 Eigenvalues --- 0.48979 0.57672 0.610521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.89011251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26782 -0.12734 -0.12553 -0.01496 Iteration 1 RMS(Cart)= 0.00051418 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R2 2.63597 0.00000 0.00000 0.00000 0.00000 2.63597 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65995 0.00000 0.00000 0.00000 0.00000 2.65995 R7 2.78058 0.00000 0.00001 0.00000 0.00001 2.78059 R8 2.62976 0.00000 0.00000 0.00000 0.00000 2.62976 R9 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R10 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53795 0.00000 0.00000 0.00000 0.00000 2.53794 R14 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R15 2.80093 0.00000 0.00000 0.00001 0.00001 2.80095 R16 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R17 2.53785 0.00000 0.00000 0.00000 -0.00001 2.53784 R18 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R19 2.78070 0.00000 0.00000 0.00000 0.00000 2.78071 R20 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R21 2.66001 0.00000 0.00000 0.00000 0.00000 2.66000 R22 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R23 2.62979 0.00000 0.00000 0.00000 0.00000 2.62979 R24 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R25 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A2 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A3 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A4 2.11746 0.00000 0.00000 0.00000 0.00000 2.11746 A5 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A6 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 A7 2.05665 0.00000 0.00001 0.00000 0.00000 2.05665 A8 2.07093 0.00000 0.00001 -0.00001 0.00000 2.07093 A9 2.15561 0.00000 -0.00001 0.00001 0.00000 2.15560 A10 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A11 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A12 2.07980 0.00000 0.00001 0.00000 0.00000 2.07980 A13 2.10233 0.00000 0.00000 0.00000 0.00000 2.10233 A14 2.08681 0.00000 0.00000 0.00000 0.00000 2.08680 A15 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A16 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A18 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A19 2.22733 0.00000 -0.00001 0.00001 0.00000 2.22733 A20 2.00323 0.00000 0.00001 0.00000 0.00000 2.00324 A21 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 A22 2.16587 0.00003 -0.00001 -0.00001 -0.00002 2.16586 A23 2.09027 0.00012 0.00000 0.00000 0.00000 2.09028 A24 2.02364 -0.00003 0.00001 0.00000 0.00001 2.02365 A25 2.16675 0.00003 -0.00001 0.00001 0.00000 2.16675 A26 2.02328 -0.00003 0.00000 0.00000 0.00001 2.02329 A27 2.08977 0.00012 0.00000 -0.00001 -0.00001 2.08976 A28 2.22668 0.00000 0.00000 -0.00002 -0.00003 2.22665 A29 2.05299 0.00000 0.00000 0.00001 0.00001 2.05300 A30 2.00350 0.00000 0.00000 0.00001 0.00001 2.00352 A31 2.15505 0.00000 0.00000 -0.00001 -0.00002 2.15503 A32 2.07105 0.00000 0.00000 0.00001 0.00001 2.07106 A33 2.05708 0.00000 0.00000 0.00000 0.00000 2.05709 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09218 0.00000 0.00000 0.00000 0.00000 2.09217 A36 2.08069 0.00000 0.00000 0.00001 0.00000 2.08070 A37 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A38 2.08705 0.00000 0.00000 0.00000 0.00000 2.08706 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A41 2.09850 0.00000 -0.00001 0.00000 -0.00001 2.09849 A42 2.10042 0.00000 0.00000 0.00000 0.00000 2.10043 A43 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A44 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A45 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A46 2.11722 0.00000 0.00000 0.00000 0.00000 2.11721 A47 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A48 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 D1 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D2 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D3 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D4 0.00048 0.00000 0.00000 0.00000 0.00000 0.00047 D5 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00098 D6 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D7 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 0.00350 0.00000 0.00000 0.00000 0.00000 0.00351 D10 -3.13746 0.00000 0.00001 0.00000 0.00001 -3.13745 D11 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D12 0.00290 0.00000 0.00001 0.00000 0.00001 0.00291 D13 -0.00354 0.00000 -0.00001 0.00000 -0.00001 -0.00355 D14 3.13374 0.00000 0.00000 -0.00001 -0.00001 3.13373 D15 3.13739 0.00000 -0.00001 0.00000 -0.00001 3.13738 D16 -0.00852 0.00000 -0.00001 -0.00001 -0.00001 -0.00853 D17 3.10140 0.00000 0.00000 -0.00004 -0.00003 3.10137 D18 -0.04702 0.00000 0.00001 -0.00002 -0.00001 -0.04703 D19 -0.03953 0.00000 0.00001 -0.00004 -0.00003 -0.03956 D20 3.09524 0.00000 0.00002 -0.00003 -0.00001 3.09523 D21 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D22 3.14090 0.00000 0.00000 0.00000 0.00000 3.14089 D23 -3.13592 0.00000 0.00000 0.00001 0.00001 -3.13592 D24 0.00359 0.00000 0.00000 0.00001 0.00000 0.00359 D25 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D26 3.14066 0.00000 0.00000 0.00001 0.00000 3.14066 D27 -3.13858 0.00000 0.00000 0.00001 0.00001 -3.13857 D28 0.00116 0.00000 0.00000 0.00001 0.00001 0.00116 D29 -3.10038 -0.00077 0.00003 0.00001 0.00004 -3.10034 D30 -0.05098 0.00077 0.00001 0.00000 0.00001 -0.05097 D31 0.04821 -0.00077 0.00002 0.00000 0.00002 0.04823 D32 3.09761 0.00077 0.00001 -0.00001 -0.00001 3.09760 D33 -1.57080 0.00303 0.00000 0.00000 0.00000 -1.57079 D34 1.65966 0.00154 0.00004 0.00001 0.00005 1.65971 D35 1.65980 0.00154 0.00001 0.00001 0.00003 1.65982 D36 -1.39294 0.00005 0.00005 0.00002 0.00007 -1.39286 D37 -3.10298 -0.00077 0.00001 -0.00001 0.00000 -3.10298 D38 0.04418 -0.00077 -0.00003 -0.00004 -0.00007 0.04411 D39 -0.05343 0.00077 -0.00003 -0.00002 -0.00005 -0.05348 D40 3.09373 0.00077 -0.00007 -0.00005 -0.00012 3.09360 D41 -0.06960 0.00000 -0.00044 -0.00039 -0.00084 -0.07043 D42 3.07298 0.00000 -0.00043 -0.00038 -0.00081 3.07217 D43 3.06657 0.00000 -0.00040 -0.00036 -0.00077 3.06580 D44 -0.07404 0.00000 -0.00039 -0.00035 -0.00074 -0.07478 D45 3.13722 0.00000 -0.00002 -0.00001 -0.00004 3.13719 D46 -0.01103 0.00000 -0.00006 -0.00004 -0.00010 -0.01113 D47 -0.00535 0.00000 -0.00003 -0.00003 -0.00006 -0.00541 D48 3.12959 0.00000 -0.00007 -0.00006 -0.00013 3.12946 D49 -3.13707 0.00000 0.00002 0.00001 0.00004 -3.13703 D50 0.00293 0.00000 0.00001 0.00001 0.00002 0.00294 D51 0.00546 0.00000 0.00003 0.00003 0.00006 0.00552 D52 -3.13773 0.00000 0.00002 0.00002 0.00004 -3.13770 D53 0.00202 0.00000 0.00001 0.00001 0.00002 0.00204 D54 3.14053 0.00000 0.00000 -0.00001 -0.00001 3.14052 D55 -3.13296 0.00000 0.00005 0.00004 0.00009 -3.13287 D56 0.00555 0.00000 0.00003 0.00002 0.00006 0.00561 D57 0.00138 0.00000 0.00001 0.00001 0.00002 0.00140 D58 3.14010 0.00000 -0.00001 -0.00001 -0.00001 3.14009 D59 -3.13712 0.00000 0.00003 0.00002 0.00005 -3.13707 D60 0.00160 0.00000 0.00001 0.00001 0.00002 0.00162 D61 -0.00130 0.00000 -0.00001 -0.00001 -0.00002 -0.00131 D62 3.13916 0.00000 -0.00002 -0.00001 -0.00003 3.13913 D63 -3.14001 0.00000 0.00001 0.00001 0.00001 -3.14000 D64 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D65 -0.00220 0.00000 -0.00001 -0.00001 -0.00002 -0.00223 D66 3.14100 0.00000 0.00001 -0.00001 0.00000 3.14100 D67 3.14052 0.00000 -0.00001 -0.00001 -0.00002 3.14051 D68 0.00054 0.00000 0.00001 -0.00001 0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001950 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-2.204053D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379754 0.889723 -0.052974 2 6 0 2.244780 1.038532 1.326624 3 6 0 1.349013 0.243831 2.063262 4 6 0 0.591843 -0.714328 1.363316 5 6 0 0.725116 -0.864317 -0.013754 6 6 0 1.619218 -0.063170 -0.730702 7 1 0 1.721188 -0.183768 -1.805769 8 1 0 0.129842 -1.611767 -0.531954 9 1 0 -0.105142 -1.351471 1.900200 10 6 0 1.249868 0.454068 3.516211 11 6 0 0.431118 -0.167566 4.380460 12 6 0 0.361301 0.142181 5.828247 13 6 0 1.113099 -0.458830 6.764811 14 6 0 1.074976 -0.244005 8.220034 15 6 0 0.260975 0.721887 8.841187 16 6 0 0.263159 0.876126 10.224237 17 6 0 1.079779 0.072134 11.025558 18 6 0 1.895993 -0.887463 10.426629 19 6 0 1.892534 -1.040459 9.040927 20 1 0 2.531872 -1.790306 8.580309 21 1 0 2.537358 -1.517553 11.037342 22 1 0 1.079833 0.196431 12.105045 23 1 0 -0.373307 1.629602 10.681115 24 1 0 -0.375070 1.362688 8.237262 25 1 0 1.847310 -1.191714 6.430008 26 1 0 -0.415553 0.848512 6.128457 27 1 0 -0.297041 -0.892855 4.011371 28 1 0 1.934094 1.201896 3.917349 29 1 0 2.841084 1.783592 1.848638 30 1 0 3.079682 1.518368 -0.597247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394149 0.000000 3 C 2.440914 1.405911 0.000000 4 C 2.788456 2.409578 1.407586 0.000000 5 C 2.411643 2.779717 2.435412 1.391610 0.000000 6 C 1.394896 2.416126 2.823738 2.421656 1.398309 7 H 2.158329 3.402948 3.910340 3.405880 2.160238 8 H 3.398379 3.866699 3.415372 2.147298 1.086998 9 H 3.874603 3.400477 2.164750 1.086271 2.142397 10 C 3.769021 2.475024 1.471425 2.536357 3.804492 11 C 4.956852 3.750994 2.526100 3.070495 4.458812 12 C 6.262726 4.961406 3.893715 4.552183 5.939224 13 C 7.064362 5.752972 4.759617 5.432600 6.801757 14 C 8.451654 7.108618 6.182145 6.889790 8.264530 15 C 9.144588 7.778458 6.881325 7.621728 9.007855 16 C 10.492913 9.117057 8.257142 9.008524 10.395143 17 C 11.184465 9.816338 8.967983 9.706468 11.084635 18 C 10.640230 9.308126 8.457241 9.158299 10.505860 19 C 9.309244 7.997296 7.115660 7.793835 9.131326 20 H 9.040978 7.791066 6.928837 7.550261 8.830614 21 H 11.349666 10.045756 9.222188 9.900352 11.217738 22 H 12.246954 10.873849 10.045502 10.791310 12.170304 23 H 11.106189 9.731919 8.896861 9.656444 11.036593 24 H 8.748758 7.397676 6.507117 7.245692 8.616799 25 H 6.829710 5.583593 4.623587 5.241704 6.548937 26 H 6.784212 5.492821 4.472711 5.115065 6.477783 27 H 5.182829 4.171209 2.792253 2.798961 4.152980 28 H 4.007435 2.614397 2.167452 3.463616 4.602655 29 H 2.151268 1.087746 2.154809 3.396208 3.867460 30 H 1.086888 2.151414 3.420229 3.875317 3.400240 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157752 2.488809 0.000000 9 H 3.399233 4.293393 2.457304 0.000000 10 C 4.294208 5.380749 4.680788 2.776242 0.000000 11 C 5.248471 6.319333 5.129161 2.800160 1.343021 12 C 6.681642 7.761040 6.601672 4.228253 2.496465 13 C 7.522993 8.596528 7.452439 5.093659 3.377202 14 C 8.969090 10.046788 8.908498 6.523761 4.758555 15 C 9.699598 10.784717 9.660171 7.253286 5.422638 16 C 11.078441 12.164304 11.040971 8.624815 6.793331 17 C 11.769407 12.849897 11.718105 9.311437 7.520977 18 C 11.191162 12.253870 11.123599 8.770396 7.069021 19 C 9.824180 10.881824 9.750565 7.421416 5.759263 20 H 9.513720 10.540816 9.425231 7.195157 5.685582 21 H 11.893068 12.937952 11.817513 9.513030 7.881137 22 H 12.849698 13.930780 12.801008 10.389371 8.594379 23 H 11.707485 12.790524 11.683003 9.277024 7.439921 24 H 9.297023 10.375370 9.273698 6.899121 5.074873 25 H 7.252682 8.298186 7.182970 4.935256 3.399374 26 H 7.212456 8.281499 7.121201 4.776447 3.122986 27 H 5.181475 6.197997 4.619617 2.168916 2.110051 28 H 4.827413 5.892324 5.564919 3.840190 1.090102 29 H 3.399483 4.298763 4.954444 4.302502 2.660902 30 H 2.156856 2.490643 4.301577 4.961484 4.626174 11 12 13 14 15 11 C 0.000000 12 C 1.482197 0.000000 13 C 2.497011 1.342970 0.000000 14 C 3.893935 2.525691 1.471488 0.000000 15 C 4.551721 3.069842 2.536049 1.407614 0.000000 16 C 5.938623 4.457918 3.804226 2.435277 1.391626 17 C 6.680984 5.247205 4.293832 2.823284 2.421590 18 C 6.262609 4.955861 3.769026 2.440731 2.788712 19 C 4.961615 3.750282 2.475179 1.405917 2.409926 20 H 4.968419 4.002466 2.661161 2.154853 3.396490 21 H 7.111455 5.884268 4.626437 3.420191 3.875579 22 H 7.760319 6.318023 5.380387 3.909900 3.405789 23 H 6.601149 5.128586 4.680639 3.415384 2.147463 24 H 4.226883 2.799148 2.775011 2.164346 1.086234 25 H 2.693534 2.085573 1.090081 2.167682 3.462963 26 H 2.191977 1.092031 2.109708 2.791051 2.798683 27 H 1.092011 2.192204 3.123830 4.473956 5.123075 28 H 2.085386 2.692248 3.397070 4.619720 5.222443 29 H 4.003133 4.967981 5.673019 6.915560 7.528606 30 H 5.885136 7.111291 7.872526 9.212451 9.882485 16 17 18 19 20 16 C 0.000000 17 C 1.398352 0.000000 18 C 2.411919 1.394900 0.000000 19 C 2.779997 2.416029 1.394128 0.000000 20 H 3.867741 3.399485 2.151364 1.087747 0.000000 21 H 3.400415 2.156799 1.086892 2.151532 2.472131 22 H 2.160180 1.086619 2.158245 3.402823 4.298756 23 H 1.086992 2.157732 3.398543 3.866972 4.954717 24 H 2.142930 3.399517 3.874820 3.400444 4.302251 25 H 4.602355 4.827577 4.008481 2.615687 2.334681 26 H 4.151725 5.178839 5.179878 4.168687 4.654273 27 H 6.484044 7.212882 6.779747 5.487482 5.448245 28 H 6.532609 7.247955 6.836490 5.592935 5.572594 29 H 8.810212 9.499849 9.033806 7.784858 7.627828 30 H 11.200437 11.881953 11.345263 10.042475 9.771129 21 22 23 24 25 21 H 0.000000 22 H 2.490404 0.000000 23 H 4.301564 2.488608 0.000000 24 H 4.961701 4.293791 2.458387 0.000000 25 H 4.670103 5.892539 5.564429 3.837982 0.000000 26 H 6.197991 6.195239 4.619370 2.170961 3.061699 27 H 7.601864 8.281902 7.131206 4.790795 3.246131 28 H 7.645497 8.293316 7.159299 4.900994 3.471361 29 H 9.768422 10.526869 9.400461 7.164867 5.552385 30 H 12.036386 12.926528 11.795633 9.487259 7.631880 26 27 28 29 30 26 H 0.000000 27 H 2.743804 0.000000 28 H 3.245723 3.061827 0.000000 29 H 5.458655 4.657103 2.332502 0.000000 30 H 7.609236 6.201259 4.668415 2.471766 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3980241 0.1442512 0.1441972 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.1861093311 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000032 0.000027 0.000008 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.101870345 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001781 -0.000000329 0.000000713 2 6 0.000001844 -0.000000534 0.000000176 3 6 0.000000447 0.000000356 0.000000163 4 6 -0.000000566 0.000001460 -0.000000513 5 6 -0.000000506 0.000001663 -0.000000016 6 6 0.000000709 0.000000556 -0.000000137 7 1 0.000000566 0.000000793 0.000000007 8 1 -0.000001410 0.000002491 -0.000000477 9 1 -0.000001306 0.000002404 -0.000000096 10 6 0.002076844 -0.001999860 0.000528569 11 6 -0.002080084 0.004061177 -0.000970752 12 6 -0.002061443 -0.004113054 0.000782677 13 6 0.002064763 0.002053525 -0.000340945 14 6 -0.000000959 -0.000000404 0.000000389 15 6 0.000000408 0.000000560 0.000000042 16 6 0.000000561 -0.000000017 0.000000138 17 6 -0.000000631 -0.000001143 0.000000071 18 6 -0.000001757 -0.000001959 -0.000000242 19 6 -0.000001634 -0.000002033 0.000000048 20 1 -0.000002729 -0.000002459 -0.000000283 21 1 -0.000002762 -0.000003094 -0.000000038 22 1 -0.000000620 -0.000001327 -0.000000055 23 1 0.000001493 0.000000855 0.000000125 24 1 0.000001379 0.000001164 -0.000000152 25 1 -0.000001731 -0.000001143 -0.000000243 26 1 0.000001046 0.000002026 0.000000182 27 1 -0.000000864 0.000002022 -0.000000688 28 1 0.000001760 -0.000000826 0.000000318 29 1 0.000002717 -0.000001518 0.000000585 30 1 0.000002685 -0.000001353 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113054 RMS 0.000821451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003027676 RMS 0.000356175 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.28D-09 DEPred=-2.20D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.61D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00027 0.00065 0.00836 0.01724 0.01819 Eigenvalues --- 0.01967 0.02038 0.02061 0.02083 0.02095 Eigenvalues --- 0.02147 0.02166 0.02171 0.02232 0.02333 Eigenvalues --- 0.02367 0.02479 0.02530 0.02575 0.02606 Eigenvalues --- 0.02658 0.02722 0.02772 0.02855 0.02917 Eigenvalues --- 0.03011 0.11919 0.11987 0.12012 0.12428 Eigenvalues --- 0.13113 0.13243 0.13656 0.14151 0.14598 Eigenvalues --- 0.14747 0.15479 0.15846 0.15979 0.16000 Eigenvalues --- 0.16391 0.16688 0.18544 0.20326 0.20723 Eigenvalues --- 0.21419 0.22019 0.22245 0.22496 0.22994 Eigenvalues --- 0.23475 0.24638 0.32757 0.33684 0.34307 Eigenvalues --- 0.34794 0.34856 0.34990 0.35082 0.35108 Eigenvalues --- 0.35164 0.35185 0.35202 0.35217 0.35227 Eigenvalues --- 0.35324 0.35357 0.35410 0.35748 0.38250 Eigenvalues --- 0.38705 0.41771 0.41888 0.42293 0.42813 Eigenvalues --- 0.44889 0.45636 0.46517 0.47842 0.48821 Eigenvalues --- 0.48995 0.57674 0.600041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.89107200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99558 0.06674 -0.03686 -0.01810 -0.00737 Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R2 2.63597 0.00000 0.00000 0.00000 0.00000 2.63597 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65995 0.00000 0.00000 0.00000 0.00000 2.65995 R7 2.78059 0.00000 0.00000 0.00000 0.00000 2.78059 R8 2.62976 0.00000 0.00000 0.00000 0.00000 2.62976 R9 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R10 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53794 0.00000 0.00000 0.00000 0.00000 2.53794 R14 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R15 2.80095 0.00000 0.00000 0.00000 0.00000 2.80095 R16 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R17 2.53784 0.00000 0.00000 0.00000 0.00000 2.53784 R18 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R19 2.78071 0.00000 0.00000 0.00000 0.00000 2.78071 R20 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R21 2.66000 0.00000 0.00000 0.00000 0.00000 2.66000 R22 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R23 2.62979 0.00000 0.00000 0.00000 0.00000 2.62979 R24 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R25 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A2 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A3 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A4 2.11746 0.00000 0.00000 0.00000 0.00000 2.11746 A5 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A6 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 A7 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A8 2.07093 0.00000 0.00000 0.00000 0.00000 2.07094 A9 2.15560 0.00000 0.00000 0.00000 0.00000 2.15560 A10 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A11 2.09283 0.00000 0.00000 0.00000 0.00000 2.09282 A12 2.07980 0.00000 0.00000 0.00000 0.00000 2.07981 A13 2.10233 0.00000 0.00000 0.00000 0.00000 2.10232 A14 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A15 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A16 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A18 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A19 2.22733 0.00000 0.00000 0.00000 0.00000 2.22732 A20 2.00324 0.00000 0.00000 0.00000 0.00000 2.00324 A21 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 A22 2.16586 0.00003 0.00000 0.00000 0.00000 2.16585 A23 2.09028 0.00011 0.00000 0.00000 0.00000 2.09028 A24 2.02365 -0.00003 0.00000 0.00000 0.00000 2.02365 A25 2.16675 0.00003 0.00000 0.00000 0.00000 2.16675 A26 2.02329 -0.00003 0.00000 0.00000 0.00000 2.02329 A27 2.08976 0.00011 0.00000 0.00000 0.00000 2.08976 A28 2.22665 0.00000 0.00000 0.00000 0.00000 2.22665 A29 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 A30 2.00352 0.00000 0.00000 0.00000 0.00000 2.00352 A31 2.15503 0.00000 0.00000 0.00000 0.00000 2.15503 A32 2.07106 0.00000 0.00000 0.00000 0.00000 2.07107 A33 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 A34 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A35 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A36 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A37 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A38 2.08706 0.00000 0.00000 0.00000 0.00000 2.08706 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A42 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A43 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A44 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A45 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A46 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A47 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A48 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 D1 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D2 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D3 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D4 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D5 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D6 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D7 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 0.00351 0.00000 0.00001 0.00000 0.00000 0.00351 D10 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 D11 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D12 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D13 -0.00355 0.00000 -0.00001 0.00000 0.00000 -0.00355 D14 3.13373 0.00000 -0.00001 0.00000 -0.00001 3.13372 D15 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D16 -0.00853 0.00000 -0.00001 0.00000 -0.00001 -0.00854 D17 3.10137 0.00000 -0.00006 0.00001 -0.00005 3.10131 D18 -0.04703 0.00000 -0.00006 0.00001 -0.00004 -0.04708 D19 -0.03956 0.00000 -0.00006 0.00001 -0.00005 -0.03961 D20 3.09523 0.00000 -0.00006 0.00001 -0.00004 3.09518 D21 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D22 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D23 -3.13592 0.00000 0.00001 0.00000 0.00001 -3.13591 D24 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D25 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D26 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D27 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D28 0.00116 0.00000 0.00000 0.00000 0.00000 0.00117 D29 -3.10034 -0.00077 0.00000 0.00000 0.00000 -3.10034 D30 -0.05097 0.00077 0.00000 0.00001 0.00000 -0.05097 D31 0.04823 -0.00077 -0.00001 0.00000 0.00000 0.04823 D32 3.09760 0.00077 -0.00001 0.00001 0.00000 3.09759 D33 -1.57079 0.00303 0.00000 0.00000 0.00000 -1.57079 D34 1.65971 0.00154 0.00000 0.00000 -0.00001 1.65970 D35 1.65982 0.00154 0.00000 0.00000 0.00000 1.65982 D36 -1.39286 0.00005 0.00000 -0.00001 -0.00001 -1.39287 D37 -3.10298 -0.00077 0.00000 0.00000 0.00000 -3.10298 D38 0.04411 -0.00077 0.00000 0.00000 0.00000 0.04411 D39 -0.05348 0.00077 0.00000 0.00000 0.00001 -0.05347 D40 3.09360 0.00077 0.00001 0.00000 0.00001 3.09361 D41 -0.07043 0.00000 0.00005 0.00000 0.00005 -0.07038 D42 3.07217 0.00000 0.00005 0.00001 0.00005 3.07222 D43 3.06580 0.00000 0.00004 0.00000 0.00005 3.06585 D44 -0.07478 0.00000 0.00004 0.00001 0.00005 -0.07473 D45 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D46 -0.01113 0.00000 0.00000 0.00000 0.00001 -0.01112 D47 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D48 3.12946 0.00000 0.00001 0.00000 0.00001 3.12947 D49 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13703 D50 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D51 0.00552 0.00000 0.00000 0.00000 0.00000 0.00551 D52 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D53 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D54 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D55 -3.13287 0.00000 0.00000 0.00000 -0.00001 -3.13288 D56 0.00561 0.00000 0.00000 0.00000 -0.00001 0.00560 D57 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D58 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D59 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D60 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D61 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D62 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D63 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D64 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D65 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D66 3.14100 0.00000 0.00000 0.00000 0.00000 3.14099 D67 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D68 0.00055 0.00000 0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.825284D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4059 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4714 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.343 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4822 -DE/DX = 0.0 ! ! R16 R(11,27) 1.092 -DE/DX = 0.0 ! ! R17 R(12,13) 1.343 -DE/DX = 0.0 ! ! R18 R(12,26) 1.092 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4715 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0901 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.061 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7453 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1937 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3215 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6654 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8373 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6557 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5069 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9255 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9101 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.164 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4544 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5651 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9804 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4001 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3549 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2449 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.6165 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.777 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6054 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.0945 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.7641 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.9466 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.1459 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.9257 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.7343 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.5777 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6284 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7932 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4743 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6632 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8624 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9111 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8728 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2151 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4448 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5796 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9754 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4193 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2348 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3456 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0542 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1877 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.758 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3074 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0166 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.074 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9968 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9564 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0272 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.056 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9494 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9135 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2009 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.7628 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8694 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1669 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2031 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.5493 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.7587 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.4889 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 177.6952 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -2.6949 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -2.2664 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 177.3435 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0795 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.96 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.6747 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.2058 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0532 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9467 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.8268 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0667 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.6363 -DE/DX = -0.0008 ! ! D30 D(3,10,11,27) -2.9204 -DE/DX = 0.0008 ! ! D31 D(28,10,11,12) 2.7634 -DE/DX = -0.0008 ! ! D32 D(28,10,11,27) 177.4793 -DE/DX = 0.0008 ! ! D33 D(10,11,12,13) -89.9999 -DE/DX = 0.003 ! ! D34 D(10,11,12,26) 95.0941 -DE/DX = 0.0015 ! ! D35 D(27,11,12,13) 95.1008 -DE/DX = 0.0015 ! ! D36 D(27,11,12,26) -79.8052 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.7874 -DE/DX = -0.0008 ! ! D38 D(11,12,13,25) 2.5271 -DE/DX = -0.0008 ! ! D39 D(26,12,13,14) -3.064 -DE/DX = 0.0008 ! ! D40 D(26,12,13,25) 177.2505 -DE/DX = 0.0008 ! ! D41 D(12,13,14,15) -4.0356 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 176.0224 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 175.6575 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -4.2845 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.7475 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.6377 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3101 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.3048 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.7385 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1686 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3162 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7767 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1171 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9387 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.5003 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.3214 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0802 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9137 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.7407 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0928 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0752 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8591 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9085 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0258 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1277 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9658 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9378 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01677606 RMS(Int)= 0.00369613 Iteration 2 RMS(Cart)= 0.00012421 RMS(Int)= 0.00369569 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00369569 Iteration 1 RMS(Cart)= 0.00850685 RMS(Int)= 0.00188026 Iteration 2 RMS(Cart)= 0.00432136 RMS(Int)= 0.00210217 Iteration 3 RMS(Cart)= 0.00219735 RMS(Int)= 0.00235523 Iteration 4 RMS(Cart)= 0.00111786 RMS(Int)= 0.00250936 Iteration 5 RMS(Cart)= 0.00056883 RMS(Int)= 0.00259307 Iteration 6 RMS(Cart)= 0.00028949 RMS(Int)= 0.00263689 Iteration 7 RMS(Cart)= 0.00014734 RMS(Int)= 0.00265949 Iteration 8 RMS(Cart)= 0.00007499 RMS(Int)= 0.00267106 Iteration 9 RMS(Cart)= 0.00003817 RMS(Int)= 0.00267697 Iteration 10 RMS(Cart)= 0.00001943 RMS(Int)= 0.00267999 Iteration 11 RMS(Cart)= 0.00000989 RMS(Int)= 0.00268152 Iteration 12 RMS(Cart)= 0.00000503 RMS(Int)= 0.00268231 Iteration 13 RMS(Cart)= 0.00000256 RMS(Int)= 0.00268270 Iteration 14 RMS(Cart)= 0.00000130 RMS(Int)= 0.00268291 Iteration 15 RMS(Cart)= 0.00000066 RMS(Int)= 0.00268301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413313 0.869542 -0.027918 2 6 0 2.263252 1.017478 1.350221 3 6 0 1.342090 0.239043 2.072841 4 6 0 0.575070 -0.701902 1.360347 5 6 0 0.723375 -0.850991 -0.015290 6 6 0 1.642739 -0.066126 -0.718226 7 1 0 1.756374 -0.185978 -1.792212 8 1 0 0.120053 -1.584992 -0.543341 9 1 0 -0.141568 -1.326295 1.886278 10 6 0 1.228115 0.447486 3.524967 11 6 0 0.385710 -0.159758 4.376667 12 6 0 0.316001 0.133308 5.827939 13 6 0 1.092129 -0.452783 6.754097 14 6 0 1.068910 -0.239376 8.209850 15 6 0 0.243771 0.709579 8.842346 16 6 0 0.261125 0.863265 10.225358 17 6 0 1.104416 0.075646 11.015292 18 6 0 1.931931 -0.866981 10.404993 19 6 0 1.913244 -1.019448 9.019347 20 1 0 2.561512 -1.756006 8.549823 21 1 0 2.593968 -1.484206 11.006766 22 1 0 1.116229 0.199477 12.094774 23 1 0 -0.384395 1.603510 10.691107 24 1 0 -0.413080 1.337611 8.247298 25 1 0 1.836533 -1.170542 6.409135 26 1 0 -0.461665 0.835411 6.135875 27 1 0 -0.342741 -0.880772 3.999850 28 1 0 1.921937 1.180344 3.937142 29 1 0 2.867507 1.749057 1.882094 30 1 0 3.132825 1.485395 -0.561219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394156 0.000000 3 C 2.440950 1.405944 0.000000 4 C 2.788522 2.409633 1.407603 0.000000 5 C 2.411697 2.779752 2.435420 1.391617 0.000000 6 C 1.394913 2.416135 2.823751 2.421692 1.398343 7 H 2.158338 3.402957 3.910359 3.405919 2.160273 8 H 3.398446 3.866747 3.415390 2.147305 1.087011 9 H 3.874695 3.400557 2.164794 1.086297 2.142428 10 C 3.769061 2.475060 1.471431 2.536364 3.804500 11 C 4.956915 3.751056 2.526128 3.070499 4.458823 12 C 6.263531 4.962208 3.894201 4.552370 5.939539 13 C 7.034899 5.721457 4.738699 5.424201 6.791108 14 C 8.420091 7.075354 6.161687 6.882841 8.255083 15 C 9.133132 7.765632 6.874148 7.621178 9.006837 16 C 10.476718 9.099470 8.247526 9.007593 10.393422 17 C 11.148811 9.779752 8.947102 9.700658 11.075992 18 C 10.587392 9.254721 8.425910 9.147346 10.490146 19 C 9.255882 7.942736 7.082652 7.781505 9.114210 20 H 8.971795 7.721103 6.886109 7.532971 8.806756 21 H 11.284371 9.980814 9.184324 9.886422 11.197580 22 H 12.210286 10.836521 10.024556 10.785789 12.161885 23 H 11.102404 9.726542 8.894776 9.659119 11.039867 24 H 8.757099 7.405059 6.512403 7.250251 8.622752 25 H 6.777188 5.528303 4.586377 5.225053 6.527976 26 H 6.801398 5.510064 4.485246 5.122872 6.487303 27 H 5.184819 4.173139 2.793923 2.800241 4.154376 28 H 4.007461 2.614417 2.167461 3.463636 4.602672 29 H 2.151275 1.087759 2.154860 3.396275 3.867508 30 H 1.086914 2.151443 3.420292 3.875409 3.400322 6 7 8 9 10 6 C 0.000000 7 H 1.086611 0.000000 8 H 2.157802 2.488868 0.000000 9 H 3.399296 4.293459 2.457319 0.000000 10 C 4.294228 5.380774 4.680801 2.776263 0.000000 11 C 5.248506 6.319373 5.129166 2.800156 1.343050 12 C 6.682236 7.761657 6.601831 4.228062 2.496866 13 C 7.502552 8.576235 7.448452 5.097127 3.355035 14 C 8.948174 10.025801 8.906703 6.529488 4.737642 15 C 9.693470 10.778860 9.662893 7.258110 5.414069 16 C 11.069537 12.155602 11.044399 8.631141 6.782564 17 C 11.746716 12.826756 11.718733 9.319701 7.500569 18 C 11.155760 12.217462 11.120453 8.779458 7.039740 19 C 9.787865 10.844772 9.745788 7.429474 5.727958 20 H 9.465545 10.491468 9.416772 7.203758 5.646459 21 H 11.848680 12.891888 11.812510 9.523203 7.846929 22 H 12.826562 13.907074 12.802291 10.398241 8.574124 23 H 11.707683 12.791341 11.689048 9.282658 7.435734 24 H 9.304702 10.383622 9.279072 6.901644 5.078016 25 H 7.215023 8.260622 7.173214 4.938966 3.362531 26 H 7.226339 8.295631 7.128021 4.778547 3.134116 27 H 5.183244 6.199758 4.620681 2.169366 2.111249 28 H 4.827430 5.892345 5.564944 3.840226 1.090119 29 H 3.399501 4.298778 4.954505 4.302597 2.660963 30 H 2.156902 2.490672 4.301673 4.961602 4.626240 11 12 13 14 15 11 C 0.000000 12 C 1.482207 0.000000 13 C 2.497412 1.342998 0.000000 14 C 3.894405 2.525720 1.471495 0.000000 15 C 4.551723 3.069846 2.536056 1.407630 0.000000 16 C 5.938795 4.457930 3.804235 2.435284 1.391633 17 C 6.681564 5.247242 4.293853 2.823297 2.421627 18 C 6.263520 4.955928 3.769067 2.440768 2.788779 19 C 4.962550 3.750348 2.475216 1.405951 2.409980 20 H 4.969643 4.002558 2.661222 2.154903 3.396557 21 H 7.112579 5.884363 4.626504 3.420255 3.875671 22 H 7.760920 6.318066 5.380413 3.909919 3.405829 23 H 6.601085 5.128591 4.680653 3.415401 2.147468 24 H 4.226341 2.799143 2.775034 2.164390 1.086260 25 H 2.693975 2.085624 1.090098 2.167692 3.462985 26 H 2.191624 1.092034 2.110904 2.792704 2.799725 27 H 1.092013 2.191851 3.134949 4.486451 5.130593 28 H 2.085438 2.692663 3.360197 4.582499 5.205660 29 H 4.003222 4.968956 5.633514 6.872358 7.510634 30 H 5.885226 7.112242 7.838038 9.174215 9.867906 16 17 18 19 20 16 C 0.000000 17 C 1.398385 0.000000 18 C 2.411973 1.394916 0.000000 19 C 2.780030 2.416037 1.394135 0.000000 20 H 3.867787 3.399502 2.151370 1.087760 0.000000 21 H 3.400496 2.156844 1.086918 2.151562 2.472144 22 H 2.160216 1.086625 2.158254 3.402831 4.298771 23 H 1.087005 2.157782 3.398610 3.867019 4.954776 24 H 2.142961 3.399580 3.874913 3.400525 4.302346 25 H 4.602373 4.827594 4.008507 2.615706 2.334717 26 H 4.152959 5.180595 5.181970 4.170744 4.656413 27 H 6.493325 7.226716 6.797071 5.504911 5.468360 28 H 6.511567 7.210334 6.784154 5.537867 5.505273 29 H 8.785665 9.451143 8.964305 7.714636 7.539078 30 H 11.179623 11.837122 11.279789 9.977418 9.687320 21 22 23 24 25 21 H 0.000000 22 H 2.490434 0.000000 23 H 4.301660 2.488666 0.000000 24 H 4.961820 4.293857 2.458400 0.000000 25 H 4.670150 5.892561 5.564456 3.838024 0.000000 26 H 6.200249 6.196986 4.620182 2.170869 3.062716 27 H 7.621369 8.295982 7.137669 4.792388 3.261572 28 H 7.584922 8.255800 7.149426 4.904537 3.412435 29 H 9.684444 10.476975 9.391207 7.172681 5.484621 30 H 11.955216 12.880000 11.789811 9.496592 7.571012 26 27 28 29 30 26 H 0.000000 27 H 2.742632 0.000000 28 H 3.261130 3.062826 0.000000 29 H 5.478393 4.659032 2.332543 0.000000 30 H 7.628493 6.203359 4.668464 2.471779 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3712409 0.1450248 0.1446561 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.6144182310 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002354 -0.002996 -0.000105 Rot= 1.000000 0.000155 0.000000 0.000011 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102226187 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006059 -0.000016305 0.000000077 2 6 -0.000021199 0.000004389 0.000010533 3 6 -0.000091348 0.000067612 -0.000013969 4 6 0.000024675 -0.000004083 0.000001868 5 6 0.000027323 0.000002988 -0.000003556 6 6 -0.000021071 -0.000014181 0.000005882 7 1 -0.000004308 0.000002673 0.000004015 8 1 0.000004960 0.000009156 0.000002435 9 1 -0.000011042 0.000030633 -0.000018528 10 6 0.001957774 -0.001941699 0.000538658 11 6 -0.001145163 0.002138486 -0.000148733 12 6 -0.001100367 -0.002169897 0.000047462 13 6 0.001950896 0.001996248 -0.000364438 14 6 -0.000104933 -0.000044539 0.000003181 15 6 0.000016996 -0.000009258 0.000007485 16 6 0.000011728 -0.000005793 0.000009311 17 6 0.000004886 -0.000013438 -0.000008068 18 6 0.000013761 0.000029298 -0.000001828 19 6 -0.000013763 0.000006803 -0.000012470 20 1 -0.000022243 -0.000010646 0.000002623 21 1 -0.000011622 0.000009821 -0.000011676 22 1 -0.000005732 -0.000003996 -0.000004076 23 1 0.000009230 -0.000004478 -0.000001116 24 1 -0.000014445 -0.000032545 0.000019958 25 1 -0.000136587 -0.000074997 -0.000027604 26 1 -0.000590823 -0.000792827 0.000271004 27 1 -0.000576681 0.000778492 -0.000328233 28 1 -0.000132544 0.000072724 0.000012753 29 1 -0.000015464 0.000001741 -0.000003375 30 1 -0.000008954 -0.000012381 0.000010423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169897 RMS 0.000575685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002533933 RMS 0.000322635 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.00065 0.00835 0.01724 0.01819 Eigenvalues --- 0.01967 0.02038 0.02060 0.02081 0.02093 Eigenvalues --- 0.02147 0.02166 0.02171 0.02232 0.02333 Eigenvalues --- 0.02367 0.02478 0.02530 0.02574 0.02606 Eigenvalues --- 0.02658 0.02721 0.02771 0.02852 0.02915 Eigenvalues --- 0.03011 0.11927 0.11992 0.12016 0.12434 Eigenvalues --- 0.13116 0.13245 0.13657 0.14150 0.14598 Eigenvalues --- 0.14749 0.15479 0.15846 0.15980 0.16000 Eigenvalues --- 0.16390 0.16691 0.18545 0.20325 0.20724 Eigenvalues --- 0.21419 0.22019 0.22245 0.22496 0.22994 Eigenvalues --- 0.23475 0.24638 0.32757 0.33684 0.34309 Eigenvalues --- 0.34794 0.34856 0.34990 0.35082 0.35108 Eigenvalues --- 0.35164 0.35185 0.35202 0.35217 0.35227 Eigenvalues --- 0.35324 0.35357 0.35410 0.35748 0.38255 Eigenvalues --- 0.38706 0.41771 0.41888 0.42293 0.42813 Eigenvalues --- 0.44889 0.45636 0.46517 0.47842 0.48821 Eigenvalues --- 0.48995 0.57675 0.600041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97613421D-04 EMin= 2.68369025D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03398666 RMS(Int)= 0.00036583 Iteration 2 RMS(Cart)= 0.00106718 RMS(Int)= 0.00008404 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008404 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 0.00000 0.00000 -0.00009 -0.00009 2.63448 R2 2.63600 -0.00001 0.00000 0.00008 0.00008 2.63608 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65685 -0.00003 0.00000 0.00001 0.00001 2.65686 R5 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.65998 -0.00001 0.00000 -0.00005 -0.00005 2.65994 R7 2.78060 -0.00001 0.00000 -0.00036 -0.00036 2.78024 R8 2.62978 -0.00001 0.00000 0.00000 0.00000 2.62977 R9 2.05280 -0.00002 0.00000 -0.00001 -0.00001 2.05279 R10 2.64248 -0.00004 0.00000 -0.00007 -0.00007 2.64242 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53800 -0.00009 0.00000 0.00047 0.00047 2.53846 R14 2.06003 -0.00003 0.00000 -0.00017 -0.00017 2.05985 R15 2.80097 -0.00029 0.00000 -0.00256 -0.00256 2.79841 R16 2.06361 -0.00002 0.00000 0.00022 0.00022 2.06383 R17 2.53790 -0.00010 0.00000 0.00050 0.00050 2.53840 R18 2.06365 -0.00001 0.00000 0.00015 0.00015 2.06379 R19 2.78072 0.00000 0.00000 -0.00017 -0.00017 2.78055 R20 2.05999 -0.00004 0.00000 -0.00018 -0.00018 2.05981 R21 2.66004 -0.00001 0.00000 -0.00003 -0.00003 2.66000 R22 2.65686 -0.00003 0.00000 0.00002 0.00002 2.65688 R23 2.62980 0.00000 0.00000 0.00001 0.00001 2.62982 R24 2.05273 -0.00002 0.00000 -0.00004 -0.00004 2.05270 R25 2.64256 -0.00002 0.00000 -0.00011 -0.00011 2.64246 R26 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R27 2.63601 -0.00003 0.00000 0.00004 0.00005 2.63605 R28 2.05342 0.00000 0.00000 -0.00003 -0.00003 2.05339 R29 2.63453 -0.00002 0.00000 -0.00004 -0.00004 2.63450 R30 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R31 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 A1 2.09544 0.00001 0.00000 0.00008 0.00008 2.09552 A2 2.08995 -0.00001 0.00000 0.00008 0.00008 2.09003 A3 2.09779 0.00000 0.00000 -0.00015 -0.00015 2.09764 A4 2.11746 -0.00001 0.00000 -0.00014 -0.00014 2.11732 A5 2.08854 0.00001 0.00000 0.00015 0.00015 2.08868 A6 2.07719 0.00000 0.00000 -0.00001 -0.00001 2.07718 A7 2.05667 -0.00001 0.00000 0.00010 0.00010 2.05677 A8 2.07094 0.00001 0.00000 0.00037 0.00037 2.07131 A9 2.15558 0.00000 0.00000 -0.00047 -0.00047 2.15511 A10 2.11053 0.00001 0.00000 0.00000 0.00000 2.11053 A11 2.09284 0.00000 0.00000 -0.00046 -0.00047 2.09237 A12 2.07981 -0.00001 0.00000 0.00045 0.00045 2.08026 A13 2.10233 0.00000 0.00000 -0.00006 -0.00006 2.10227 A14 2.08679 0.00000 0.00000 0.00009 0.00009 2.08687 A15 2.09407 0.00000 0.00000 -0.00003 -0.00003 2.09404 A16 2.08394 -0.00001 0.00000 0.00001 0.00001 2.08395 A17 2.10057 0.00001 0.00000 0.00000 0.00000 2.10057 A18 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A19 2.22732 -0.00005 0.00000 -0.00089 -0.00089 2.22643 A20 2.00322 0.00007 0.00000 0.00110 0.00110 2.00432 A21 2.05262 -0.00003 0.00000 -0.00020 -0.00020 2.05243 A22 2.16641 -0.00019 0.00000 0.00104 0.00063 2.16704 A23 2.09222 -0.00003 0.00000 -0.00200 -0.00242 2.08980 A24 2.02310 0.00026 0.00000 -0.00174 -0.00216 2.02094 A25 2.16731 -0.00028 0.00000 0.00074 0.00032 2.16763 A26 2.02274 0.00030 0.00000 -0.00146 -0.00187 2.02086 A27 2.09169 0.00002 0.00000 -0.00196 -0.00237 2.08932 A28 2.22665 0.00006 0.00000 -0.00094 -0.00094 2.22570 A29 2.05302 -0.00009 0.00000 -0.00031 -0.00031 2.05271 A30 2.00350 0.00003 0.00000 0.00126 0.00126 2.00476 A31 2.15501 0.00008 0.00000 -0.00061 -0.00061 2.15440 A32 2.07107 -0.00007 0.00000 0.00050 0.00050 2.07156 A33 2.05710 -0.00002 0.00000 0.00012 0.00012 2.05722 A34 2.11028 0.00000 0.00000 -0.00001 -0.00001 2.11027 A35 2.09219 0.00001 0.00000 -0.00035 -0.00035 2.09183 A36 2.08070 -0.00001 0.00000 0.00035 0.00035 2.08105 A37 2.10216 0.00000 0.00000 -0.00006 -0.00006 2.10210 A38 2.08704 0.00000 0.00000 0.00005 0.00005 2.08709 A39 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A40 2.08428 -0.00001 0.00000 0.00004 0.00004 2.08431 A41 2.09850 0.00000 0.00000 -0.00002 -0.00002 2.09847 A42 2.10041 0.00001 0.00000 -0.00002 -0.00002 2.10039 A43 2.09532 0.00001 0.00000 0.00008 0.00008 2.09541 A44 2.09769 0.00000 0.00000 -0.00017 -0.00017 2.09752 A45 2.09017 0.00000 0.00000 0.00009 0.00009 2.09026 A46 2.11721 0.00001 0.00000 -0.00017 -0.00017 2.11704 A47 2.07725 -0.00001 0.00000 -0.00003 -0.00003 2.07722 A48 2.08872 0.00000 0.00000 0.00020 0.00020 2.08893 D1 -0.00129 0.00001 0.00000 -0.00102 -0.00102 -0.00232 D2 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14155 D3 3.14083 0.00001 0.00000 -0.00051 -0.00051 3.14033 D4 0.00047 0.00000 0.00000 0.00062 0.00062 0.00109 D5 -0.00098 0.00000 0.00000 -0.00068 -0.00068 -0.00166 D6 -3.14071 0.00000 0.00000 0.00064 0.00064 -3.14007 D7 3.14008 0.00000 0.00000 -0.00120 -0.00120 3.13888 D8 0.00035 0.00000 0.00000 0.00012 0.00012 0.00047 D9 0.00351 -0.00001 0.00000 0.00263 0.00263 0.00614 D10 -3.13745 -0.00002 0.00000 0.00238 0.00238 -3.13507 D11 -3.13931 0.00000 0.00000 0.00151 0.00151 -3.13780 D12 0.00291 -0.00001 0.00000 0.00126 0.00126 0.00418 D13 -0.00355 0.00001 0.00000 -0.00260 -0.00260 -0.00615 D14 3.13372 0.00002 0.00000 -0.00602 -0.00602 3.12770 D15 3.13738 0.00002 0.00000 -0.00233 -0.00233 3.13505 D16 -0.00854 0.00003 0.00000 -0.00576 -0.00576 -0.01430 D17 3.10131 -0.00004 0.00000 -0.04017 -0.04017 3.06114 D18 -0.04708 0.00006 0.00000 -0.03852 -0.03852 -0.08560 D19 -0.03961 -0.00005 0.00000 -0.04044 -0.04044 -0.08005 D20 3.09518 0.00005 0.00000 -0.03878 -0.03878 3.05640 D21 0.00139 0.00000 0.00000 0.00097 0.00097 0.00236 D22 3.14089 0.00000 0.00000 -0.00066 -0.00066 3.14023 D23 -3.13591 -0.00001 0.00000 0.00438 0.00438 -3.13153 D24 0.00359 -0.00001 0.00000 0.00274 0.00274 0.00634 D25 0.00093 0.00000 0.00000 0.00071 0.00071 0.00164 D26 3.14066 0.00000 0.00000 -0.00062 -0.00062 3.14004 D27 -3.13857 -0.00001 0.00000 0.00235 0.00235 -3.13622 D28 0.00117 0.00000 0.00000 0.00102 0.00102 0.00219 D29 -3.11628 -0.00038 0.00000 0.02365 0.02364 -3.09264 D30 -0.03502 0.00045 0.00000 -0.03239 -0.03237 -0.06740 D31 0.03228 -0.00049 0.00000 0.02195 0.02194 0.05422 D32 3.11354 0.00035 0.00000 -0.03409 -0.03408 3.07946 D33 -1.50797 0.00253 0.00000 0.00000 0.00000 -1.50796 D34 1.69167 0.00176 0.00000 0.05384 0.05384 1.74551 D35 1.69179 0.00174 0.00000 0.05403 0.05403 1.74582 D36 -1.39176 0.00096 0.00000 0.10788 0.10787 -1.28389 D37 -3.11892 -0.00034 0.00000 0.02453 0.02452 -3.09440 D38 0.02816 -0.00046 0.00000 0.02387 0.02386 0.05202 D39 -0.03753 0.00047 0.00000 -0.03130 -0.03128 -0.06881 D40 3.10956 0.00035 0.00000 -0.03196 -0.03195 3.07761 D41 -0.07038 -0.00004 0.00000 -0.02395 -0.02395 -0.09434 D42 3.07222 -0.00004 0.00000 -0.02423 -0.02423 3.04799 D43 3.06585 0.00007 0.00000 -0.02331 -0.02331 3.04254 D44 -0.07473 0.00008 0.00000 -0.02359 -0.02359 -0.09832 D45 3.13719 0.00001 0.00000 -0.00186 -0.00186 3.13533 D46 -0.01112 0.00002 0.00000 -0.00381 -0.00381 -0.01493 D47 -0.00541 0.00001 0.00000 -0.00158 -0.00158 -0.00699 D48 3.12947 0.00002 0.00000 -0.00354 -0.00354 3.12593 D49 -3.13703 -0.00002 0.00000 0.00187 0.00187 -3.13516 D50 0.00294 -0.00002 0.00000 0.00115 0.00115 0.00409 D51 0.00551 -0.00002 0.00000 0.00161 0.00161 0.00712 D52 -3.13770 -0.00001 0.00000 0.00089 0.00089 -3.13681 D53 0.00204 0.00000 0.00000 0.00058 0.00058 0.00262 D54 3.14052 0.00000 0.00000 -0.00050 -0.00050 3.14002 D55 -3.13288 -0.00001 0.00000 0.00253 0.00253 -3.13035 D56 0.00560 -0.00001 0.00000 0.00145 0.00145 0.00705 D57 0.00140 0.00000 0.00000 0.00044 0.00044 0.00184 D58 3.14009 0.00000 0.00000 -0.00040 -0.00040 3.13968 D59 -3.13707 0.00000 0.00000 0.00153 0.00153 -3.13554 D60 0.00162 0.00000 0.00000 0.00068 0.00068 0.00230 D61 -0.00131 0.00000 0.00000 -0.00042 -0.00042 -0.00173 D62 3.13914 0.00001 0.00000 -0.00052 -0.00052 3.13862 D63 -3.14000 -0.00001 0.00000 0.00043 0.00043 -3.13957 D64 0.00045 0.00000 0.00000 0.00033 0.00033 0.00078 D65 -0.00223 0.00001 0.00000 -0.00063 -0.00063 -0.00286 D66 3.14099 0.00001 0.00000 0.00010 0.00010 3.14109 D67 3.14051 0.00000 0.00000 -0.00053 -0.00053 3.13997 D68 0.00054 0.00000 0.00000 0.00019 0.00019 0.00074 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.107795 0.001800 NO RMS Displacement 0.033408 0.001200 NO Predicted change in Energy=-1.019110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379636 0.887336 -0.049201 2 6 0 2.253270 1.027584 1.332067 3 6 0 1.358447 0.231578 2.068518 4 6 0 0.595685 -0.721070 1.367139 5 6 0 0.720416 -0.862502 -0.011641 6 6 0 1.612174 -0.058825 -0.728672 7 1 0 1.707920 -0.173094 -1.805007 8 1 0 0.121435 -1.606226 -0.530938 9 1 0 -0.096486 -1.362609 1.905056 10 6 0 1.265857 0.434148 3.522804 11 6 0 0.419297 -0.159787 4.380139 12 6 0 0.351585 0.145413 5.827620 13 6 0 1.123462 -0.438346 6.759171 14 6 0 1.081070 -0.232632 8.215508 15 6 0 0.259116 0.724273 8.840085 16 6 0 0.255375 0.869245 10.224146 17 6 0 1.074350 0.065169 11.022934 18 6 0 1.899314 -0.884754 10.420489 19 6 0 1.901855 -1.028512 9.033808 20 1 0 2.547873 -1.770842 8.570351 21 1 0 2.542881 -1.514366 11.029388 22 1 0 1.070060 0.182446 12.103186 23 1 0 -0.386825 1.616188 10.683713 24 1 0 -0.377031 1.366418 8.237683 25 1 0 1.878175 -1.147040 6.418188 26 1 0 -0.454757 0.814862 6.134798 27 1 0 -0.347884 -0.838456 4.001207 28 1 0 1.978980 1.149968 3.931727 29 1 0 2.854815 1.767438 1.855467 30 1 0 3.078613 1.516996 -0.593534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394109 0.000000 3 C 2.440815 1.405949 0.000000 4 C 2.788453 2.409690 1.407578 0.000000 5 C 2.411711 2.779859 2.435396 1.391616 0.000000 6 C 1.394955 2.416182 2.823648 2.421620 1.398307 7 H 2.158371 3.402979 3.910254 3.405856 2.160234 8 H 3.398440 3.866842 3.415391 2.147350 1.087002 9 H 3.874603 3.400395 2.164482 1.086291 2.142700 10 C 3.768965 2.475172 1.471242 2.535853 3.804090 11 C 4.955648 3.750207 2.525621 3.069906 4.457826 12 C 6.261027 4.960305 3.892562 4.550414 5.937078 13 C 7.049066 5.734010 4.744074 5.425172 6.796047 14 C 8.440736 7.095348 6.170731 6.882902 8.259104 15 C 9.140164 7.774251 6.877892 7.618872 9.004649 16 C 10.490685 9.115137 8.254554 9.005082 10.391658 17 C 11.179083 9.809638 8.960467 9.699571 11.079155 18 C 10.629460 9.294178 8.443587 9.148191 10.498554 19 C 9.295149 7.979212 7.099182 7.783213 9.123787 20 H 9.021689 7.765998 6.906392 7.536532 8.821296 21 H 11.337105 10.029129 9.205889 9.888374 11.209399 22 H 12.243054 10.868820 10.038932 10.784437 12.164835 23 H 11.107654 9.734980 8.898579 9.655395 11.034513 24 H 8.746495 7.397352 6.508328 7.246251 8.615324 25 H 6.798328 5.544214 4.592421 5.228702 6.539424 26 H 6.803005 5.517688 4.490274 5.117918 6.478680 27 H 5.179144 4.168023 2.791384 2.800432 4.152685 28 H 4.009650 2.616954 2.167960 3.462860 4.602626 29 H 2.151310 1.087744 2.154849 3.396293 3.867600 30 H 1.086895 2.151431 3.420203 3.875321 3.400250 6 7 8 9 10 6 C 0.000000 7 H 1.086609 0.000000 8 H 2.157743 2.488786 0.000000 9 H 3.399397 4.293646 2.457826 0.000000 10 C 4.293950 5.380495 4.680347 2.775143 0.000000 11 C 5.247200 6.317971 5.128313 2.799794 1.343297 12 C 6.679503 7.758742 6.599430 4.226276 2.496285 13 C 7.513367 8.588195 7.450752 5.089692 3.354936 14 C 8.961621 10.040279 8.905503 6.518074 4.743440 15 C 9.695624 10.780644 9.657446 7.250942 5.419519 16 C 11.075489 12.161286 11.037108 8.620455 6.791051 17 C 11.764560 12.845787 11.712966 9.302962 7.511643 18 C 11.183399 12.247687 11.118234 8.759233 7.051159 19 C 9.814796 10.874247 9.746179 7.411079 5.737163 20 H 9.501493 10.531209 9.420624 7.182300 5.655376 21 H 11.884309 12.931275 11.811561 9.499617 7.859791 22 H 12.845571 13.927351 12.795325 10.380264 8.586307 23 H 11.706588 12.788964 11.679498 9.274823 7.443601 24 H 9.294287 10.371727 9.272206 6.901337 5.079202 25 H 7.234126 8.282420 7.182433 4.930934 3.355345 26 H 7.220994 8.288168 7.115174 4.770792 3.150868 27 H 5.178940 6.195253 4.620614 2.175267 2.110107 28 H 4.828566 5.893563 5.564392 3.837707 1.090028 29 H 3.399583 4.298848 4.954584 4.302305 2.661289 30 H 2.156830 2.490556 4.301551 4.961485 4.626324 11 12 13 14 15 11 C 0.000000 12 C 1.480855 0.000000 13 C 2.496645 1.343263 0.000000 14 C 3.892725 2.525287 1.471405 0.000000 15 C 4.549542 3.068970 2.535543 1.407612 0.000000 16 C 5.936177 4.456752 3.803869 2.435268 1.391638 17 C 6.678804 5.245962 4.293671 2.823184 2.421540 18 C 6.261138 4.954912 3.769148 2.440641 2.788708 19 C 4.960775 3.749810 2.475513 1.405961 2.410057 20 H 4.968320 4.002285 2.661741 2.154882 3.396582 21 H 7.110345 5.883454 4.626805 3.420183 3.875582 22 H 7.757968 6.316669 5.380217 3.909789 3.405736 23 H 6.598406 5.127384 4.680182 3.415390 2.147491 24 H 4.224226 2.798238 2.773923 2.164142 1.086242 25 H 2.693814 2.085589 1.090005 2.168382 3.462478 26 H 2.189232 1.092112 2.109774 2.790226 2.799357 27 H 1.092130 2.189301 3.151399 4.491021 5.121065 28 H 2.085460 2.692945 3.353966 4.590055 5.218345 29 H 4.002489 4.967406 5.648839 6.899027 7.524011 30 H 5.883960 7.109792 7.855460 9.200576 9.877810 16 17 18 19 20 16 C 0.000000 17 C 1.398328 0.000000 18 C 2.411970 1.394940 0.000000 19 C 2.780159 2.416097 1.394116 0.000000 20 H 3.867900 3.399614 2.151463 1.087744 0.000000 21 H 3.400397 2.156746 1.086898 2.151583 2.472382 22 H 2.160138 1.086608 2.158251 3.402850 4.298860 23 H 1.086990 2.157722 3.398592 3.867129 4.954869 24 H 2.143165 3.399615 3.874811 3.400415 4.302108 25 H 4.602631 4.829004 4.010942 2.618412 2.338681 26 H 4.150905 5.176300 5.176629 4.166042 4.651190 27 H 6.481137 7.221076 6.801413 5.515842 5.489246 28 H 6.530249 7.230515 6.800770 5.548238 5.511043 29 H 8.809009 9.492641 9.017023 7.762348 7.596269 30 H 11.198770 11.877171 11.334366 10.027466 9.750300 21 22 23 24 25 21 H 0.000000 22 H 2.490264 0.000000 23 H 4.301516 2.488581 0.000000 24 H 4.961695 4.293947 2.458769 0.000000 25 H 4.673321 5.894048 5.564204 3.835882 0.000000 26 H 6.194203 6.192469 4.619455 2.175403 3.061363 27 H 7.629463 8.288237 7.119177 4.775986 3.300358 28 H 7.602200 8.278585 7.169638 4.913134 3.386575 29 H 9.748250 10.522039 9.405798 7.165077 5.501493 30 H 12.023663 12.923700 11.798110 9.484436 7.596208 26 27 28 29 30 26 H 0.000000 27 H 2.701313 0.000000 28 H 3.299832 3.061528 0.000000 29 H 5.493027 4.653189 2.336496 0.000000 30 H 7.632047 6.196829 4.671391 2.471924 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4007746 0.1444944 0.1444067 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4606850739 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.004600 -0.001245 0.000028 Rot= 1.000000 0.000045 0.000035 -0.000093 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102323993 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006368 -0.000007936 -0.000021605 2 6 0.000008154 -0.000004641 0.000007001 3 6 0.000029260 0.000009400 0.000011861 4 6 -0.000002617 -0.000012450 0.000035732 5 6 0.000000003 0.000004086 -0.000031112 6 6 -0.000016146 0.000000860 0.000019148 7 1 0.000005258 -0.000001594 0.000004371 8 1 -0.000002253 0.000004603 0.000003010 9 1 -0.000007762 0.000000630 -0.000012952 10 6 0.002700197 -0.002780830 0.000585609 11 6 -0.002743956 0.005715372 -0.000969827 12 6 -0.002745468 -0.005747113 0.000704934 13 6 0.002706508 0.002806166 -0.000287257 14 6 0.000034200 0.000004002 -0.000068595 15 6 -0.000000064 -0.000002381 -0.000001635 16 6 -0.000005067 0.000010821 -0.000000131 17 6 -0.000000174 -0.000005399 -0.000009935 18 6 -0.000000419 -0.000014132 -0.000000600 19 6 -0.000008563 0.000008551 -0.000003961 20 1 -0.000003705 -0.000009964 0.000007582 21 1 0.000005863 -0.000001219 -0.000012644 22 1 0.000001186 -0.000001898 0.000007448 23 1 -0.000004069 -0.000001687 0.000003043 24 1 -0.000001093 0.000010181 0.000008668 25 1 -0.000007211 -0.000011452 0.000007175 26 1 0.000029691 -0.000007482 0.000031833 27 1 0.000026855 0.000008605 -0.000025184 28 1 -0.000008511 0.000021109 0.000002560 29 1 0.000002836 0.000001720 -0.000004136 30 1 0.000000700 0.000004072 0.000009598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747113 RMS 0.001119847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004053627 RMS 0.000477655 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.78D-05 DEPred=-1.02D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.1345D+00 5.4162D-01 Trust test= 9.60D-01 RLast= 1.81D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00067 0.00859 0.01724 0.01820 Eigenvalues --- 0.01967 0.02038 0.02061 0.02084 0.02098 Eigenvalues --- 0.02148 0.02166 0.02172 0.02232 0.02332 Eigenvalues --- 0.02368 0.02479 0.02531 0.02575 0.02606 Eigenvalues --- 0.02660 0.02722 0.02773 0.02857 0.02917 Eigenvalues --- 0.03010 0.11911 0.11979 0.12009 0.12423 Eigenvalues --- 0.13109 0.13241 0.13657 0.14151 0.14601 Eigenvalues --- 0.14747 0.15479 0.15846 0.15979 0.15999 Eigenvalues --- 0.16424 0.16689 0.18547 0.20326 0.20722 Eigenvalues --- 0.21419 0.22019 0.22245 0.22496 0.22993 Eigenvalues --- 0.23475 0.24634 0.32756 0.33683 0.34302 Eigenvalues --- 0.34794 0.34856 0.34991 0.35082 0.35107 Eigenvalues --- 0.35164 0.35185 0.35202 0.35217 0.35227 Eigenvalues --- 0.35324 0.35359 0.35410 0.35749 0.38223 Eigenvalues --- 0.38694 0.41771 0.41889 0.42293 0.42812 Eigenvalues --- 0.44888 0.45636 0.46517 0.47842 0.48821 Eigenvalues --- 0.48995 0.57674 0.600331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.45129769D-07 EMin= 2.68843456D-04 Quartic linear search produced a step of -0.02213. Iteration 1 RMS(Cart)= 0.00260462 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 0.00000 0.00000 -0.00001 -0.00001 2.63447 R2 2.63608 0.00000 0.00000 -0.00001 -0.00001 2.63607 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.65686 0.00000 0.00000 0.00003 0.00003 2.65689 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65994 0.00001 0.00000 0.00004 0.00004 2.65998 R7 2.78024 -0.00002 0.00001 -0.00011 -0.00010 2.78015 R8 2.62977 0.00001 0.00000 0.00002 0.00002 2.62980 R9 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R10 2.64242 -0.00001 0.00000 -0.00003 -0.00003 2.64239 R11 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.53846 0.00010 -0.00001 0.00019 0.00018 2.53865 R14 2.05985 0.00001 0.00000 0.00003 0.00003 2.05989 R15 2.79841 -0.00023 0.00006 -0.00081 -0.00075 2.79766 R16 2.06383 -0.00001 0.00000 -0.00002 -0.00002 2.06380 R17 2.53840 0.00010 -0.00001 0.00019 0.00018 2.53857 R18 2.06379 -0.00002 0.00000 -0.00002 -0.00002 2.06377 R19 2.78055 -0.00007 0.00000 -0.00025 -0.00025 2.78031 R20 2.05981 0.00000 0.00000 0.00001 0.00001 2.05982 R21 2.66000 0.00002 0.00000 0.00005 0.00005 2.66005 R22 2.65688 -0.00001 0.00000 -0.00001 -0.00001 2.65687 R23 2.62982 0.00001 0.00000 0.00001 0.00001 2.62983 R24 2.05270 0.00000 0.00000 0.00001 0.00001 2.05271 R25 2.64246 0.00001 0.00000 0.00003 0.00003 2.64249 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R28 2.05339 0.00001 0.00000 0.00002 0.00002 2.05341 R29 2.63450 -0.00002 0.00000 -0.00004 -0.00004 2.63446 R30 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09550 A2 2.09003 -0.00001 0.00000 -0.00006 -0.00006 2.08997 A3 2.09764 0.00001 0.00000 0.00007 0.00007 2.09771 A4 2.11732 0.00000 0.00000 0.00003 0.00003 2.11735 A5 2.08868 0.00000 0.00000 -0.00003 -0.00004 2.08865 A6 2.07718 0.00001 0.00000 0.00001 0.00001 2.07719 A7 2.05677 0.00000 0.00000 -0.00003 -0.00003 2.05674 A8 2.07131 0.00001 -0.00001 0.00002 0.00002 2.07132 A9 2.15511 -0.00001 0.00001 0.00000 0.00001 2.15512 A10 2.11053 -0.00001 0.00000 -0.00001 -0.00001 2.11052 A11 2.09237 0.00002 0.00001 0.00011 0.00012 2.09249 A12 2.08026 -0.00001 -0.00001 -0.00010 -0.00011 2.08016 A13 2.10227 0.00000 0.00000 0.00001 0.00001 2.10228 A14 2.08687 0.00000 0.00000 -0.00002 -0.00002 2.08685 A15 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A16 2.08395 0.00001 0.00000 0.00002 0.00001 2.08397 A17 2.10057 -0.00001 0.00000 -0.00002 -0.00002 2.10055 A18 2.09866 0.00000 0.00000 0.00001 0.00001 2.09867 A19 2.22643 0.00001 0.00002 0.00002 0.00004 2.22647 A20 2.00432 0.00000 -0.00002 0.00003 0.00001 2.00433 A21 2.05243 -0.00001 0.00000 -0.00005 -0.00005 2.05238 A22 2.16704 0.00011 -0.00001 0.00041 0.00040 2.16744 A23 2.08980 0.00013 0.00005 -0.00061 -0.00055 2.08925 A24 2.02094 -0.00005 0.00005 0.00024 0.00030 2.02124 A25 2.16763 0.00010 -0.00001 0.00023 0.00024 2.16787 A26 2.02086 -0.00004 0.00004 0.00035 0.00040 2.02126 A27 2.08932 0.00013 0.00005 -0.00061 -0.00055 2.08877 A28 2.22570 0.00005 0.00002 0.00017 0.00019 2.22589 A29 2.05271 -0.00002 0.00001 -0.00007 -0.00006 2.05265 A30 2.00476 -0.00003 -0.00003 -0.00010 -0.00013 2.00463 A31 2.15440 0.00004 0.00001 0.00016 0.00018 2.15458 A32 2.07156 -0.00004 -0.00001 -0.00014 -0.00015 2.07141 A33 2.05722 0.00000 0.00000 -0.00002 -0.00002 2.05719 A34 2.11027 -0.00001 0.00000 -0.00001 -0.00001 2.11026 A35 2.09183 0.00002 0.00001 0.00007 0.00008 2.09191 A36 2.08105 -0.00001 -0.00001 -0.00006 -0.00007 2.08098 A37 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A38 2.08709 0.00000 0.00000 -0.00001 -0.00001 2.08708 A39 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 A40 2.08431 0.00000 0.00000 0.00000 0.00000 2.08432 A41 2.09847 0.00000 0.00000 0.00003 0.00003 2.09851 A42 2.10039 0.00000 0.00000 -0.00004 -0.00004 2.10036 A43 2.09541 0.00000 0.00000 -0.00001 -0.00001 2.09539 A44 2.09752 0.00001 0.00000 0.00007 0.00008 2.09759 A45 2.09026 -0.00001 0.00000 -0.00006 -0.00006 2.09020 A46 2.11704 0.00001 0.00000 0.00004 0.00004 2.11708 A47 2.07722 0.00000 0.00000 0.00004 0.00004 2.07726 A48 2.08893 -0.00001 0.00000 -0.00008 -0.00008 2.08884 D1 -0.00232 0.00000 0.00002 0.00016 0.00018 -0.00213 D2 -3.14155 0.00000 0.00000 0.00007 0.00007 -3.14148 D3 3.14033 0.00000 0.00001 0.00006 0.00007 3.14039 D4 0.00109 0.00000 -0.00001 -0.00003 -0.00005 0.00105 D5 -0.00166 0.00000 0.00002 0.00002 0.00003 -0.00163 D6 -3.14007 0.00000 -0.00001 0.00002 0.00001 -3.14006 D7 3.13888 0.00000 0.00003 0.00012 0.00015 3.13902 D8 0.00047 0.00000 0.00000 0.00012 0.00012 0.00059 D9 0.00614 0.00000 -0.00006 -0.00024 -0.00030 0.00584 D10 -3.13507 0.00000 -0.00005 -0.00032 -0.00037 -3.13544 D11 -3.13780 0.00000 -0.00003 -0.00015 -0.00019 -3.13799 D12 0.00418 0.00000 -0.00003 -0.00023 -0.00026 0.00392 D13 -0.00615 0.00000 0.00006 0.00015 0.00021 -0.00594 D14 3.12770 0.00000 0.00013 0.00058 0.00071 3.12841 D15 3.13505 0.00000 0.00005 0.00023 0.00028 3.13533 D16 -0.01430 0.00000 0.00013 0.00066 0.00079 -0.01351 D17 3.06114 0.00001 0.00089 0.00402 0.00491 3.06605 D18 -0.08560 0.00000 0.00085 0.00362 0.00447 -0.08112 D19 -0.08005 0.00001 0.00090 0.00394 0.00483 -0.07521 D20 3.05640 0.00000 0.00086 0.00354 0.00440 3.06080 D21 0.00236 0.00000 -0.00002 0.00002 0.00000 0.00236 D22 3.14023 0.00000 0.00001 0.00012 0.00013 3.14037 D23 -3.13153 0.00000 -0.00010 -0.00041 -0.00050 -3.13204 D24 0.00634 0.00000 -0.00006 -0.00031 -0.00037 0.00597 D25 0.00164 0.00000 -0.00002 -0.00010 -0.00012 0.00152 D26 3.14004 0.00000 0.00001 -0.00011 -0.00009 3.13995 D27 -3.13622 0.00000 -0.00005 -0.00020 -0.00026 -3.13648 D28 0.00219 0.00000 -0.00002 -0.00021 -0.00023 0.00196 D29 -3.09264 -0.00106 -0.00052 -0.00085 -0.00137 -3.09401 D30 -0.06740 0.00101 0.00072 -0.00049 0.00022 -0.06718 D31 0.05422 -0.00106 -0.00049 -0.00044 -0.00093 0.05330 D32 3.07946 0.00102 0.00075 -0.00009 0.00067 3.08013 D33 -1.50796 0.00405 0.00000 0.00000 0.00000 -1.50796 D34 1.74551 0.00206 -0.00119 0.00033 -0.00086 1.74465 D35 1.74582 0.00204 -0.00120 -0.00029 -0.00149 1.74434 D36 -1.28389 0.00005 -0.00239 0.00004 -0.00235 -1.28624 D37 -3.09440 -0.00104 -0.00054 -0.00013 -0.00067 -3.09507 D38 0.05202 -0.00104 -0.00053 -0.00021 -0.00074 0.05128 D39 -0.06881 0.00102 0.00069 -0.00041 0.00028 -0.06853 D40 3.07761 0.00102 0.00071 -0.00049 0.00021 3.07783 D41 -0.09434 0.00000 0.00053 -0.00025 0.00028 -0.09406 D42 3.04799 0.00000 0.00054 -0.00047 0.00006 3.04806 D43 3.04254 0.00000 0.00052 -0.00017 0.00035 3.04289 D44 -0.09832 0.00000 0.00052 -0.00039 0.00013 -0.09818 D45 3.13533 -0.00001 0.00004 -0.00028 -0.00024 3.13510 D46 -0.01493 0.00000 0.00008 -0.00027 -0.00019 -0.01512 D47 -0.00699 0.00000 0.00004 -0.00006 -0.00002 -0.00701 D48 3.12593 0.00000 0.00008 -0.00005 0.00003 3.12596 D49 -3.13516 0.00000 -0.00004 0.00018 0.00014 -3.13503 D50 0.00409 0.00000 -0.00003 0.00006 0.00004 0.00412 D51 0.00712 0.00000 -0.00004 -0.00003 -0.00007 0.00706 D52 -3.13681 0.00000 -0.00002 -0.00015 -0.00017 -3.13698 D53 0.00262 0.00000 -0.00001 0.00009 0.00008 0.00270 D54 3.14002 0.00000 0.00001 0.00013 0.00014 3.14017 D55 -3.13035 0.00000 -0.00006 0.00008 0.00002 -3.13032 D56 0.00705 0.00000 -0.00003 0.00012 0.00009 0.00714 D57 0.00184 0.00000 -0.00001 -0.00003 -0.00004 0.00181 D58 3.13968 0.00000 0.00001 -0.00004 -0.00003 3.13965 D59 -3.13554 0.00000 -0.00003 -0.00007 -0.00010 -3.13564 D60 0.00230 0.00000 -0.00002 -0.00008 -0.00010 0.00220 D61 -0.00173 0.00000 0.00001 -0.00006 -0.00006 -0.00178 D62 3.13862 0.00000 0.00001 -0.00009 -0.00008 3.13854 D63 -3.13957 0.00000 -0.00001 -0.00005 -0.00006 -3.13963 D64 0.00078 0.00000 -0.00001 -0.00008 -0.00009 0.00070 D65 -0.00286 0.00000 0.00001 0.00009 0.00011 -0.00275 D66 3.14109 0.00000 0.00000 0.00021 0.00021 3.14130 D67 3.13997 0.00000 0.00001 0.00012 0.00013 3.14011 D68 0.00074 0.00001 0.00000 0.00024 0.00024 0.00097 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009389 0.001800 NO RMS Displacement 0.002605 0.001200 NO Predicted change in Energy=-3.255644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382378 0.884870 -0.048388 2 6 0 2.254682 1.026228 1.332640 3 6 0 1.357365 0.232525 2.068570 4 6 0 0.593190 -0.718747 1.366816 5 6 0 0.719183 -0.861199 -0.011757 6 6 0 1.613608 -0.059980 -0.728190 7 1 0 1.710388 -0.175103 -1.804334 8 1 0 0.118983 -1.603731 -0.531344 9 1 0 -0.101454 -1.358128 1.904110 10 6 0 1.263848 0.435861 3.522636 11 6 0 0.418559 -0.159694 4.380254 12 6 0 0.350426 0.144702 5.827475 13 6 0 1.123329 -0.437926 6.759017 14 6 0 1.081156 -0.232281 8.215239 15 6 0 0.257962 0.723247 8.840345 16 6 0 0.254473 0.867854 10.224451 17 6 0 1.075001 0.064849 11.022751 18 6 0 1.901218 -0.883646 10.419776 19 6 0 1.903414 -1.027098 9.033084 20 1 0 2.550296 -1.768468 8.569296 21 1 0 2.546068 -1.512385 11.028212 22 1 0 1.070949 0.181831 12.103046 23 1 0 -0.388796 1.613628 10.684432 24 1 0 -0.379415 1.364601 8.238388 25 1 0 1.878878 -1.145684 6.417921 26 1 0 -0.456441 0.813205 6.135287 27 1 0 -0.346426 -0.840687 4.001085 28 1 0 1.975285 1.153511 3.931332 29 1 0 2.857226 1.765104 1.856272 30 1 0 3.083344 1.512741 -0.592223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394104 0.000000 3 C 2.440843 1.405964 0.000000 4 C 2.788473 2.409701 1.407601 0.000000 5 C 2.411704 2.779845 2.435420 1.391629 0.000000 6 C 1.394947 2.416163 2.823665 2.421627 1.398293 7 H 2.158346 3.402948 3.910265 3.405858 2.160219 8 H 3.398432 3.866824 3.415403 2.147343 1.086998 9 H 3.874624 3.400457 2.164573 1.086289 2.142646 10 C 3.768943 2.475150 1.471190 2.535835 3.804071 11 C 4.955861 3.750427 2.525683 3.069828 4.457830 12 C 6.261186 4.960526 3.892429 4.549941 5.936704 13 C 7.048103 5.733173 4.743898 5.425472 6.796019 14 C 8.439712 7.094447 6.170403 6.882998 8.258936 15 C 9.140505 7.774594 6.877967 7.618750 9.004604 16 C 10.490924 9.115384 8.254599 9.004984 10.391609 17 C 11.178183 9.808881 8.960201 9.699652 11.079013 18 C 10.627399 9.292394 8.443000 9.148454 10.498314 19 C 9.292909 7.977241 7.098540 7.783536 9.123545 20 H 9.018474 7.763176 6.905541 7.537102 8.821031 21 H 11.334226 10.026643 9.205048 9.888689 11.209035 22 H 12.242200 10.868113 10.038691 10.784523 12.164707 23 H 11.108732 9.735966 8.898854 9.655167 11.034530 24 H 8.748045 7.398805 6.508813 7.246020 8.615451 25 H 6.796309 5.542428 4.592199 5.229621 6.539617 26 H 6.804547 5.519147 4.490576 5.117316 6.478571 27 H 5.179010 4.167941 2.790932 2.799486 4.151969 28 H 4.009496 2.616766 2.167930 3.462986 4.602695 29 H 2.151284 1.087745 2.154867 3.396313 3.867587 30 H 1.086891 2.151389 3.420201 3.875336 3.400262 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157735 2.488785 0.000000 9 H 3.399357 4.293585 2.457712 0.000000 10 C 4.293916 5.380454 4.680321 2.775261 0.000000 11 C 5.247312 6.318084 5.128234 2.799634 1.343394 12 C 6.679392 7.758626 6.598876 4.225576 2.496277 13 C 7.512755 8.587473 7.450985 5.090874 3.355207 14 C 8.960921 10.039474 8.905581 6.518930 4.743449 15 C 9.695776 10.780805 9.657261 7.250701 5.419633 16 C 11.075580 12.161378 11.036948 8.620311 6.791155 17 C 11.763940 12.845053 11.713037 9.303684 7.511660 18 C 11.182052 12.246114 11.118539 8.760845 7.051090 19 C 9.813347 10.872570 9.746537 7.412918 5.737101 20 H 9.499451 10.528839 9.421257 7.185045 5.655333 21 H 11.882422 12.929072 11.811961 9.501706 7.859607 22 H 12.844982 13.926647 12.795401 10.380959 8.586337 23 H 11.707200 12.789660 11.679164 9.274048 7.443769 24 H 9.295219 10.372764 9.271871 6.900261 5.079487 25 H 7.232982 8.281056 7.183267 4.933695 3.355923 26 H 7.221833 8.289118 7.114539 4.769022 3.150830 27 H 5.178540 6.194867 4.619714 2.173721 2.109850 28 H 4.828510 5.893492 5.564505 3.838073 1.090044 29 H 3.399553 4.298799 4.954568 4.302401 2.661299 30 H 2.156863 2.490589 4.301574 4.961502 4.626262 11 12 13 14 15 11 C 0.000000 12 C 1.480456 0.000000 13 C 2.496524 1.343356 0.000000 14 C 3.892482 2.525371 1.471275 0.000000 15 C 4.549482 3.069307 2.535569 1.407637 0.000000 16 C 5.936112 4.457079 3.803841 2.435290 1.391645 17 C 6.678631 5.246168 4.293547 2.823198 2.421557 18 C 6.260848 4.954965 3.768943 2.440648 2.788727 19 C 4.960445 3.749775 2.475285 1.405956 2.410056 20 H 4.967951 4.002153 2.661519 2.154901 3.396603 21 H 7.109952 5.883404 4.626518 3.420153 3.875596 22 H 7.757820 6.316907 5.380101 3.909813 3.405774 23 H 6.598421 5.127789 4.680201 3.415414 2.147495 24 H 4.224386 2.798807 2.774145 2.164217 1.086248 25 H 2.693844 2.085638 1.090010 2.168183 3.462428 26 H 2.189132 1.092099 2.109513 2.789883 2.799250 27 H 1.092118 2.189131 3.150966 4.490795 5.121485 28 H 2.085529 2.693181 3.354744 4.590397 5.218499 29 H 4.002803 4.967918 5.647712 6.897857 7.524554 30 H 5.884186 7.110056 7.854138 9.199198 9.878229 16 17 18 19 20 16 C 0.000000 17 C 1.398344 0.000000 18 C 2.411985 1.394940 0.000000 19 C 2.780145 2.416069 1.394094 0.000000 20 H 3.867885 3.399557 2.151392 1.087743 0.000000 21 H 3.400438 2.156788 1.086894 2.151521 2.472218 22 H 2.160180 1.086618 2.158237 3.402819 4.298782 23 H 1.086994 2.157748 3.398615 3.867119 4.954860 24 H 2.143133 3.399611 3.874836 3.400452 4.302188 25 H 4.602467 4.828671 4.010487 2.617965 2.338178 26 H 4.150861 5.176162 5.176360 4.165676 4.650796 27 H 6.481549 7.221097 6.800981 5.515210 5.488199 28 H 6.530402 7.230762 6.801132 5.548702 5.511743 29 H 8.809416 9.491656 9.014623 7.759690 7.592432 30 H 11.199055 11.875919 11.331558 10.024448 9.745969 21 22 23 24 25 21 H 0.000000 22 H 2.490304 0.000000 23 H 4.301577 2.488647 0.000000 24 H 4.961715 4.293958 2.458706 0.000000 25 H 4.672729 5.893699 5.564105 3.836080 0.000000 26 H 6.193879 6.192390 4.619521 2.175547 3.061183 27 H 7.628775 8.288321 7.119873 4.776936 3.299409 28 H 7.602532 8.278822 7.169725 4.913237 3.388025 29 H 9.744908 10.521118 9.407232 7.167123 5.498954 30 H 12.019757 12.922496 11.799529 9.486429 7.593424 26 27 28 29 30 26 H 0.000000 27 H 2.702274 0.000000 28 H 3.299472 3.061377 0.000000 29 H 5.495132 4.653360 2.336181 0.000000 30 H 7.634057 6.196807 4.671123 2.471830 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998135 0.1445218 0.1444060 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4710802428 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000232 0.000384 0.000014 Rot= 1.000000 -0.000002 -0.000007 0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 336 IAlg= 4 N= 268 NDim= 268 NE2= 124372 trying DSYEV. SCF Done: E(RB3LYP) = -618.102324315 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000265 -0.000003058 -0.000012462 2 6 -0.000003381 -0.000002527 0.000016186 3 6 0.000012387 0.000003795 -0.000016976 4 6 -0.000000447 0.000003859 0.000009870 5 6 -0.000002272 -0.000000837 -0.000006394 6 6 -0.000000241 0.000001829 0.000007409 7 1 0.000000515 0.000000336 -0.000001623 8 1 -0.000002397 0.000002607 0.000000606 9 1 -0.000000595 0.000000430 -0.000010225 10 6 0.002654891 -0.002763350 0.000712239 11 6 -0.002655347 0.005601610 -0.001277325 12 6 -0.002681274 -0.005634954 0.001019703 13 6 0.002675620 0.002800652 -0.000450354 14 6 -0.000002035 0.000004241 -0.000006737 15 6 0.000003528 -0.000003896 -0.000003006 16 6 0.000002299 0.000000815 0.000001940 17 6 -0.000000310 -0.000001255 -0.000002241 18 6 -0.000001550 -0.000004976 0.000004027 19 6 -0.000000493 -0.000000411 0.000001866 20 1 -0.000002400 -0.000004164 -0.000000412 21 1 0.000000790 -0.000001969 -0.000003462 22 1 -0.000002305 0.000001104 0.000000556 23 1 0.000001899 -0.000001662 0.000002292 24 1 0.000001782 0.000002330 0.000002282 25 1 -0.000000672 -0.000003249 -0.000000783 26 1 -0.000001429 0.000002211 0.000005880 27 1 -0.000003639 0.000001246 0.000005565 28 1 0.000002925 -0.000000821 -0.000000641 29 1 0.000002337 -0.000000600 -0.000000611 30 1 0.000001551 0.000000665 0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.005634954 RMS 0.001107756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026924 RMS 0.000473724 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.22D-07 DEPred=-3.26D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.02D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.00073 0.00861 0.01723 0.01817 Eigenvalues --- 0.01961 0.02037 0.02061 0.02084 0.02097 Eigenvalues --- 0.02147 0.02164 0.02172 0.02231 0.02333 Eigenvalues --- 0.02366 0.02479 0.02529 0.02573 0.02605 Eigenvalues --- 0.02657 0.02721 0.02772 0.02858 0.02891 Eigenvalues --- 0.02993 0.11909 0.11933 0.12040 0.12403 Eigenvalues --- 0.13020 0.13195 0.13673 0.14106 0.14455 Eigenvalues --- 0.14762 0.15494 0.15842 0.15969 0.16000 Eigenvalues --- 0.16521 0.16992 0.17917 0.20410 0.20724 Eigenvalues --- 0.21437 0.22011 0.22236 0.22558 0.22953 Eigenvalues --- 0.23523 0.24728 0.32739 0.33747 0.34085 Eigenvalues --- 0.34796 0.34855 0.34978 0.35080 0.35105 Eigenvalues --- 0.35153 0.35187 0.35204 0.35213 0.35226 Eigenvalues --- 0.35322 0.35350 0.35400 0.35748 0.37249 Eigenvalues --- 0.38609 0.41723 0.41917 0.42289 0.42849 Eigenvalues --- 0.44893 0.45635 0.46518 0.47857 0.48821 Eigenvalues --- 0.48984 0.57673 0.597191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04953387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00082 -0.00082 Iteration 1 RMS(Cart)= 0.00147781 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00001 0.00000 0.00002 0.00002 2.63449 R2 2.63607 0.00000 0.00000 -0.00001 -0.00001 2.63606 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65689 -0.00001 0.00000 -0.00002 -0.00002 2.65687 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65998 0.00000 0.00000 0.00001 0.00001 2.65999 R7 2.78015 0.00001 0.00000 0.00000 0.00000 2.78015 R8 2.62980 0.00000 0.00000 0.00001 0.00001 2.62980 R9 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R10 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53865 0.00000 0.00000 0.00001 0.00001 2.53866 R14 2.05989 0.00000 0.00000 0.00001 0.00001 2.05989 R15 2.79766 -0.00002 0.00000 -0.00010 -0.00010 2.79755 R16 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R17 2.53857 0.00001 0.00000 0.00004 0.00004 2.53861 R18 2.06377 0.00000 0.00000 0.00001 0.00001 2.06377 R19 2.78031 0.00000 0.00000 -0.00004 -0.00004 2.78027 R20 2.05982 0.00000 0.00000 0.00001 0.00001 2.05983 R21 2.66005 0.00000 0.00000 0.00000 0.00000 2.66005 R22 2.65687 0.00000 0.00000 0.00001 0.00001 2.65689 R23 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R24 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R25 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63605 0.00000 0.00000 -0.00001 -0.00001 2.63605 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63446 0.00000 0.00000 0.00000 0.00000 2.63445 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09550 0.00000 0.00000 -0.00001 -0.00001 2.09550 A2 2.08997 0.00000 0.00000 -0.00002 -0.00002 2.08995 A3 2.09771 0.00000 0.00000 0.00002 0.00002 2.09773 A4 2.11735 0.00000 0.00000 0.00000 0.00000 2.11735 A5 2.08865 0.00000 0.00000 -0.00001 -0.00001 2.08863 A6 2.07719 0.00000 0.00000 0.00001 0.00001 2.07720 A7 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 A8 2.07132 -0.00001 0.00000 -0.00005 -0.00005 2.07127 A9 2.15512 0.00001 0.00000 0.00005 0.00005 2.15517 A10 2.11052 0.00000 0.00000 0.00000 0.00000 2.11051 A11 2.09249 0.00001 0.00000 0.00006 0.00006 2.09255 A12 2.08016 -0.00001 0.00000 -0.00006 -0.00006 2.08010 A13 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A14 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A15 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A16 2.08397 0.00000 0.00000 0.00001 0.00001 2.08397 A17 2.10055 0.00000 0.00000 0.00000 0.00000 2.10054 A18 2.09867 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22647 0.00003 0.00000 0.00014 0.00014 2.22661 A20 2.00433 -0.00002 0.00000 -0.00008 -0.00008 2.00425 A21 2.05238 -0.00001 0.00000 -0.00006 -0.00006 2.05232 A22 2.16744 0.00004 0.00000 -0.00003 -0.00003 2.16741 A23 2.08925 0.00020 0.00000 0.00004 0.00004 2.08928 A24 2.02124 -0.00006 0.00000 0.00000 0.00000 2.02124 A25 2.16787 0.00005 0.00000 -0.00007 -0.00007 2.16780 A26 2.02126 -0.00005 0.00000 0.00007 0.00007 2.02133 A27 2.08877 0.00019 0.00000 0.00001 0.00001 2.08878 A28 2.22589 0.00001 0.00000 0.00018 0.00018 2.22607 A29 2.05265 -0.00001 0.00000 -0.00009 -0.00009 2.05257 A30 2.00463 -0.00001 0.00000 -0.00010 -0.00010 2.00454 A31 2.15458 0.00001 0.00000 0.00012 0.00012 2.15469 A32 2.07141 -0.00001 0.00000 -0.00009 -0.00009 2.07133 A33 2.05719 0.00000 0.00000 -0.00003 -0.00003 2.05717 A34 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A35 2.09191 0.00000 0.00000 0.00005 0.00005 2.09196 A36 2.08098 0.00000 0.00000 -0.00005 -0.00005 2.08093 A37 2.10210 0.00000 0.00000 0.00002 0.00002 2.10211 A38 2.08708 0.00000 0.00000 0.00001 0.00001 2.08709 A39 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09397 A40 2.08432 0.00000 0.00000 -0.00001 -0.00001 2.08431 A41 2.09851 0.00000 0.00000 -0.00002 -0.00002 2.09848 A42 2.10036 0.00000 0.00000 0.00003 0.00003 2.10039 A43 2.09539 0.00000 0.00000 -0.00002 -0.00002 2.09538 A44 2.09759 0.00000 0.00000 0.00003 0.00003 2.09762 A45 2.09020 0.00000 0.00000 -0.00001 -0.00001 2.09018 A46 2.11708 0.00000 0.00000 0.00004 0.00004 2.11712 A47 2.07726 0.00000 0.00000 -0.00002 -0.00002 2.07724 A48 2.08884 0.00000 0.00000 -0.00002 -0.00002 2.08883 D1 -0.00213 0.00000 0.00000 -0.00007 -0.00007 -0.00220 D2 -3.14148 0.00000 0.00000 0.00002 0.00002 -3.14146 D3 3.14039 0.00000 0.00000 -0.00006 -0.00006 3.14033 D4 0.00105 0.00000 0.00000 0.00003 0.00003 0.00108 D5 -0.00163 0.00000 0.00000 -0.00003 -0.00003 -0.00166 D6 -3.14006 0.00000 0.00000 0.00006 0.00006 -3.14000 D7 3.13902 0.00000 0.00000 -0.00004 -0.00004 3.13899 D8 0.00059 0.00000 0.00000 0.00005 0.00005 0.00065 D9 0.00584 0.00000 0.00000 0.00016 0.00016 0.00600 D10 -3.13544 0.00000 0.00000 0.00011 0.00011 -3.13533 D11 -3.13799 0.00000 0.00000 0.00007 0.00007 -3.13792 D12 0.00392 0.00000 0.00000 0.00002 0.00002 0.00394 D13 -0.00594 0.00000 0.00000 -0.00016 -0.00016 -0.00609 D14 3.12841 0.00000 0.00000 -0.00032 -0.00032 3.12808 D15 3.13533 0.00000 0.00000 -0.00011 -0.00011 3.13522 D16 -0.01351 0.00000 0.00000 -0.00028 -0.00028 -0.01379 D17 3.06605 0.00000 0.00000 -0.00215 -0.00215 3.06390 D18 -0.08112 0.00000 0.00000 -0.00203 -0.00203 -0.08315 D19 -0.07521 0.00000 0.00000 -0.00220 -0.00220 -0.07741 D20 3.06080 0.00000 0.00000 -0.00208 -0.00207 3.05873 D21 0.00236 0.00000 0.00000 0.00007 0.00007 0.00242 D22 3.14037 0.00000 0.00000 -0.00002 -0.00002 3.14034 D23 -3.13204 0.00000 0.00000 0.00023 0.00023 -3.13180 D24 0.00597 0.00000 0.00000 0.00015 0.00015 0.00612 D25 0.00152 0.00000 0.00000 0.00003 0.00003 0.00155 D26 3.13995 0.00000 0.00000 -0.00006 -0.00006 3.13989 D27 -3.13648 0.00000 0.00000 0.00012 0.00011 -3.13636 D28 0.00196 0.00000 0.00000 0.00002 0.00002 0.00198 D29 -3.09401 -0.00102 0.00000 -0.00020 -0.00020 -3.09420 D30 -0.06718 0.00102 0.00000 -0.00017 -0.00017 -0.06735 D31 0.05330 -0.00102 0.00000 -0.00032 -0.00032 0.05297 D32 3.08013 0.00102 0.00000 -0.00030 -0.00030 3.07983 D33 -1.50796 0.00403 0.00000 0.00000 0.00000 -1.50796 D34 1.74465 0.00205 0.00000 -0.00007 -0.00008 1.74457 D35 1.74434 0.00205 0.00000 -0.00002 -0.00002 1.74431 D36 -1.28624 0.00007 0.00000 -0.00010 -0.00010 -1.28634 D37 -3.09507 -0.00102 0.00000 0.00004 0.00004 -3.09503 D38 0.05128 -0.00102 0.00000 0.00028 0.00028 0.05156 D39 -0.06853 0.00102 0.00000 0.00013 0.00012 -0.06840 D40 3.07783 0.00102 0.00000 0.00036 0.00036 3.07819 D41 -0.09406 0.00000 0.00000 0.00292 0.00292 -0.09114 D42 3.04806 0.00000 0.00000 0.00283 0.00283 3.05088 D43 3.04289 0.00000 0.00000 0.00268 0.00268 3.04557 D44 -0.09818 0.00000 0.00000 0.00260 0.00260 -0.09559 D45 3.13510 0.00000 0.00000 0.00009 0.00009 3.13519 D46 -0.01512 0.00000 0.00000 0.00030 0.00030 -0.01482 D47 -0.00701 0.00000 0.00000 0.00018 0.00018 -0.00684 D48 3.12596 0.00000 0.00000 0.00039 0.00039 3.12634 D49 -3.13503 0.00000 0.00000 -0.00013 -0.00013 -3.13515 D50 0.00412 0.00000 0.00000 -0.00006 -0.00006 0.00406 D51 0.00706 0.00000 0.00000 -0.00021 -0.00021 0.00685 D52 -3.13698 0.00000 0.00000 -0.00014 -0.00014 -3.13712 D53 0.00270 0.00000 0.00000 -0.00004 -0.00004 0.00266 D54 3.14017 0.00000 0.00000 0.00008 0.00008 3.14025 D55 -3.13032 0.00000 0.00000 -0.00025 -0.00025 -3.13057 D56 0.00714 0.00000 0.00000 -0.00013 -0.00013 0.00702 D57 0.00181 0.00000 0.00000 -0.00007 -0.00007 0.00174 D58 3.13965 0.00000 0.00000 0.00003 0.00003 3.13968 D59 -3.13564 0.00000 0.00000 -0.00019 -0.00019 -3.13584 D60 0.00220 0.00000 0.00000 -0.00009 -0.00009 0.00211 D61 -0.00178 0.00000 0.00000 0.00004 0.00004 -0.00175 D62 3.13854 0.00000 0.00000 0.00002 0.00002 3.13856 D63 -3.13963 0.00000 0.00000 -0.00006 -0.00006 -3.13969 D64 0.00070 0.00000 0.00000 -0.00008 -0.00008 0.00062 D65 -0.00275 0.00000 0.00000 0.00011 0.00011 -0.00264 D66 3.14130 0.00000 0.00000 0.00004 0.00004 3.14134 D67 3.14011 0.00000 0.00000 0.00012 0.00012 3.14023 D68 0.00097 0.00000 0.00000 0.00005 0.00005 0.00103 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006687 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-2.343547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382501 0.884634 -0.048451 2 6 0 2.254885 1.026039 1.332587 3 6 0 1.357758 0.232235 2.068621 4 6 0 0.593821 -0.719332 1.367003 5 6 0 0.719733 -0.861837 -0.011575 6 6 0 1.613892 -0.060429 -0.728130 7 1 0 1.710651 -0.175633 -1.804269 8 1 0 0.119737 -1.604609 -0.531053 9 1 0 -0.100468 -1.359033 1.904370 10 6 0 1.264266 0.435784 3.522661 11 6 0 0.417698 -0.158037 4.380231 12 6 0 0.350147 0.146514 5.827393 13 6 0 1.121867 -0.437750 6.758918 14 6 0 1.080312 -0.232274 8.215162 15 6 0 0.256725 0.722471 8.840948 16 6 0 0.254055 0.866902 10.225075 17 6 0 1.075771 0.064480 11.022739 18 6 0 1.902297 -0.883324 10.419108 19 6 0 1.903637 -1.026623 9.032401 20 1 0 2.550742 -1.767478 8.568099 21 1 0 2.548063 -1.511635 11.027011 22 1 0 1.072302 0.181337 12.103052 23 1 0 -0.389592 1.612010 10.685605 24 1 0 -0.381773 1.363242 8.239560 25 1 0 1.876095 -1.146850 6.417676 26 1 0 -0.455283 0.816744 6.135226 27 1 0 -0.348668 -0.837476 4.001055 28 1 0 1.976926 1.152188 3.931420 29 1 0 2.857294 1.765102 1.856115 30 1 0 3.083290 1.512638 -0.592359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394113 0.000000 3 C 2.440844 1.405955 0.000000 4 C 2.788476 2.409698 1.407603 0.000000 5 C 2.411704 2.779846 2.435423 1.391632 0.000000 6 C 1.394943 2.416163 2.823663 2.421627 1.398294 7 H 2.158342 3.402951 3.910264 3.405861 2.160219 8 H 3.398432 3.866824 3.415406 2.147344 1.086997 9 H 3.874621 3.400470 2.164609 1.086286 2.142610 10 C 3.768920 2.475106 1.471192 2.535873 3.804098 11 C 4.955890 3.750391 2.525781 3.070117 4.458085 12 C 6.261056 4.960329 3.892428 4.550180 5.936911 13 C 7.048275 5.733365 4.743776 5.425023 6.795671 14 C 8.439815 7.094561 6.170308 6.882672 8.258666 15 C 9.141479 7.775621 6.878737 7.619205 9.005086 16 C 10.491708 9.116193 8.255223 9.005388 10.392035 17 C 11.178169 9.808871 8.960128 9.699478 11.078850 18 C 10.626668 9.291655 8.442253 9.147656 10.497527 19 C 9.292152 7.976461 7.097671 7.782568 9.122625 20 H 9.017036 7.761694 6.904004 7.535511 8.819500 21 H 11.332933 10.025347 9.203839 9.887495 11.207828 22 H 12.242152 10.868069 10.038620 10.784382 12.164568 23 H 11.110065 9.737328 8.899967 9.656013 11.035405 24 H 8.749938 7.400807 6.510425 7.247133 8.616584 25 H 6.796630 5.542838 4.591822 5.228412 6.538629 26 H 6.804079 5.518528 4.490662 5.118212 6.479309 27 H 5.179136 4.167961 2.791142 2.800085 4.152502 28 H 4.009421 2.616698 2.167880 3.462918 4.602612 29 H 2.151284 1.087745 2.154866 3.396315 3.867588 30 H 1.086890 2.151384 3.420191 3.875338 3.400271 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157738 2.488788 0.000000 9 H 3.399332 4.293553 2.457658 0.000000 10 C 4.293913 5.380453 4.680357 2.775379 0.000000 11 C 5.247453 6.318234 5.128554 2.800138 1.343401 12 C 6.679427 7.758673 6.599193 4.226089 2.496213 13 C 7.512679 8.587406 7.450470 5.090138 3.355100 14 C 8.960842 10.039399 8.905182 6.518429 4.743385 15 C 9.696498 10.781518 9.657560 7.250955 5.420471 16 C 11.076181 12.161976 11.037241 8.620592 6.791814 17 C 11.763847 12.844955 11.712812 9.303472 7.511629 18 C 11.181290 12.245346 11.117724 8.760030 7.050398 19 C 9.812514 10.871745 9.745564 7.411866 5.736258 20 H 9.497977 10.527380 9.419706 7.183385 5.653833 21 H 11.881161 12.927796 11.810768 9.500557 7.858488 22 H 12.844882 13.926539 12.795217 10.380811 8.586309 23 H 11.708302 12.790764 11.679874 9.274738 7.444898 24 H 9.296719 10.374241 9.272718 6.901054 5.081216 25 H 7.232675 8.280762 7.181864 4.931709 3.355618 26 H 7.221950 8.289249 7.115677 4.770748 3.150789 27 H 5.178864 6.195210 4.620379 2.174790 2.109883 28 H 4.828420 5.893398 5.564418 3.838063 1.090048 29 H 3.399548 4.298796 4.954567 4.302430 2.661241 30 H 2.156873 2.490606 4.301585 4.961498 4.626214 11 12 13 14 15 11 C 0.000000 12 C 1.480402 0.000000 13 C 2.496447 1.343375 0.000000 14 C 3.892462 2.525483 1.471255 0.000000 15 C 4.549637 3.069523 2.535632 1.407637 0.000000 16 C 5.936285 4.457331 3.803874 2.435291 1.391645 17 C 6.678734 5.246417 4.293545 2.823221 2.421570 18 C 6.260839 4.955158 3.768899 2.440677 2.788741 19 C 4.960357 3.749888 2.475209 1.405963 2.410042 20 H 4.967737 4.002181 2.661390 2.154897 3.396588 21 H 7.109878 5.883564 4.626433 3.420169 3.875607 22 H 7.757941 6.317169 5.380101 3.909838 3.405777 23 H 6.598675 5.128071 4.680266 3.415420 2.147502 24 H 4.224673 2.799051 2.774312 2.164246 1.086248 25 H 2.693669 2.085604 1.090013 2.168104 3.462509 26 H 2.189132 1.092102 2.109538 2.790094 2.799424 27 H 1.092121 2.189084 3.150883 4.490762 5.120986 28 H 2.085501 2.693047 3.354664 4.590326 5.219886 29 H 4.002656 4.967561 5.648163 6.898163 7.525818 30 H 5.884148 7.109823 7.854456 9.199405 9.879328 16 17 18 19 20 16 C 0.000000 17 C 1.398345 0.000000 18 C 2.411979 1.394937 0.000000 19 C 2.780113 2.416053 1.394092 0.000000 20 H 3.867855 3.399540 2.151382 1.087745 0.000000 21 H 3.400443 2.156803 1.086892 2.151509 2.472188 22 H 2.160168 1.086620 2.158254 3.402820 4.298786 23 H 1.086993 2.157730 3.398598 3.867087 4.954830 24 H 2.143105 3.399603 3.874850 3.400463 4.302208 25 H 4.602445 4.828504 4.010186 2.617633 2.337658 26 H 4.151210 5.176661 5.176878 4.166069 4.651157 27 H 6.481250 7.221260 6.801496 5.515713 5.489022 28 H 6.531444 7.230629 6.799924 5.547305 5.509311 29 H 8.810398 9.491730 9.013936 7.759012 7.591036 30 H 11.199930 11.875934 11.330834 10.023743 9.744576 21 22 23 24 25 21 H 0.000000 22 H 2.490359 0.000000 23 H 4.301574 2.488597 0.000000 24 H 4.961727 4.293926 2.458674 0.000000 25 H 4.672320 5.893528 5.564159 3.836377 0.000000 26 H 6.194433 6.192916 4.619817 2.175382 3.061177 27 H 7.629521 8.288515 7.119330 4.775896 3.299293 28 H 7.600629 8.278675 7.171531 4.916104 3.387803 29 H 9.743611 10.521133 9.408804 7.169479 5.500005 30 H 12.018421 12.922457 11.800985 9.488508 7.594128 26 27 28 29 30 26 H 0.000000 27 H 2.702313 0.000000 28 H 3.299231 3.061372 0.000000 29 H 5.493937 4.653211 2.336152 0.000000 30 H 7.633228 6.196840 4.671033 2.471808 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3994432 0.1445264 0.1444055 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4694316987 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000176 -0.000231 -0.000050 Rot= 1.000000 0.000005 0.000011 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102324324 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001064 -0.000000376 -0.000000650 2 6 0.000001598 0.000001483 0.000001644 3 6 -0.000000389 -0.000002467 -0.000008877 4 6 -0.000003097 0.000002253 0.000008565 5 6 0.000001955 0.000002577 -0.000006493 6 6 -0.000001698 -0.000001364 0.000002164 7 1 -0.000000462 0.000001180 -0.000000535 8 1 -0.000002236 0.000002199 0.000000283 9 1 -0.000002236 0.000003960 0.000003276 10 6 0.002656454 -0.002765116 0.000719707 11 6 -0.002641289 0.005599363 -0.001322065 12 6 -0.002687569 -0.005629123 0.001076765 13 6 0.002678134 0.002798819 -0.000474376 14 6 -0.000002441 0.000000761 0.000003477 15 6 0.000001308 -0.000000720 -0.000002332 16 6 0.000002373 -0.000000427 0.000001734 17 6 -0.000000417 -0.000001229 0.000000012 18 6 -0.000000927 -0.000001468 0.000000642 19 6 -0.000000835 -0.000002387 0.000000536 20 1 -0.000001802 -0.000002572 0.000000197 21 1 -0.000001227 -0.000003273 -0.000000871 22 1 -0.000000416 -0.000000851 -0.000000593 23 1 0.000001777 0.000000721 -0.000000173 24 1 0.000001483 0.000001198 0.000000158 25 1 -0.000000367 -0.000001059 -0.000000682 26 1 -0.000002268 0.000001939 0.000000644 27 1 -0.000002295 -0.000000710 -0.000003629 28 1 0.000001919 -0.000000873 0.000000973 29 1 0.000002019 -0.000001782 -0.000000092 30 1 0.000001885 -0.000000656 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629123 RMS 0.001108545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004027134 RMS 0.000473730 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.59D-09 DEPred=-2.34D-08 R= 3.67D-01 Trust test= 3.67D-01 RLast= 7.06D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00034 0.00095 0.00869 0.01722 0.01813 Eigenvalues --- 0.01961 0.02030 0.02061 0.02084 0.02096 Eigenvalues --- 0.02146 0.02158 0.02172 0.02231 0.02338 Eigenvalues --- 0.02366 0.02480 0.02535 0.02570 0.02606 Eigenvalues --- 0.02655 0.02717 0.02769 0.02853 0.02913 Eigenvalues --- 0.03003 0.11769 0.11946 0.12048 0.12340 Eigenvalues --- 0.12974 0.13191 0.13681 0.13967 0.14586 Eigenvalues --- 0.14768 0.15478 0.15836 0.15957 0.15999 Eigenvalues --- 0.16612 0.16913 0.18583 0.20593 0.20802 Eigenvalues --- 0.21620 0.22003 0.22227 0.22673 0.22967 Eigenvalues --- 0.23677 0.24912 0.32855 0.33522 0.34157 Eigenvalues --- 0.34794 0.34836 0.34979 0.35078 0.35105 Eigenvalues --- 0.35146 0.35186 0.35200 0.35215 0.35228 Eigenvalues --- 0.35326 0.35388 0.35498 0.35642 0.36576 Eigenvalues --- 0.38635 0.41812 0.41955 0.42285 0.42945 Eigenvalues --- 0.44876 0.45630 0.46509 0.47822 0.48867 Eigenvalues --- 0.48974 0.57651 0.600281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.04463893D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54231 0.46490 -0.00720 Iteration 1 RMS(Cart)= 0.00081875 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00000 -0.00001 0.00001 0.00000 2.63449 R2 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65687 0.00000 0.00001 -0.00001 0.00000 2.65687 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65999 -0.00001 0.00000 0.00000 -0.00001 2.65998 R7 2.78015 0.00000 0.00000 0.00001 0.00001 2.78016 R8 2.62980 0.00000 0.00000 0.00001 0.00001 2.62981 R9 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R10 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53866 -0.00001 -0.00001 0.00000 -0.00001 2.53865 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.79755 0.00001 0.00004 -0.00001 0.00003 2.79758 R16 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R17 2.53861 -0.00001 -0.00002 0.00001 -0.00001 2.53861 R18 2.06377 0.00000 0.00000 0.00001 0.00000 2.06378 R19 2.78027 0.00000 0.00002 0.00000 0.00001 2.78028 R20 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R21 2.66005 0.00000 0.00000 -0.00001 -0.00001 2.66004 R22 2.65689 0.00000 -0.00001 0.00001 0.00000 2.65689 R23 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R24 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R25 2.64249 0.00000 0.00000 0.00000 -0.00001 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63445 0.00000 0.00000 0.00000 0.00000 2.63445 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A2 2.08995 0.00000 0.00001 -0.00001 0.00000 2.08995 A3 2.09773 0.00000 -0.00001 0.00001 0.00000 2.09774 A4 2.11735 0.00000 0.00000 -0.00001 -0.00001 2.11734 A5 2.08863 0.00000 0.00001 0.00000 0.00000 2.08864 A6 2.07720 0.00000 0.00000 0.00001 0.00000 2.07720 A7 2.05674 0.00000 0.00000 0.00001 0.00001 2.05675 A8 2.07127 0.00001 0.00002 -0.00001 0.00002 2.07129 A9 2.15517 -0.00001 -0.00002 0.00000 -0.00003 2.15515 A10 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A11 2.09255 0.00000 -0.00003 0.00002 0.00000 2.09255 A12 2.08010 0.00000 0.00003 -0.00002 0.00001 2.08011 A13 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A14 2.08685 0.00000 0.00000 -0.00001 0.00000 2.08684 A15 2.09405 0.00000 0.00000 0.00001 0.00001 2.09406 A16 2.08397 0.00000 0.00000 0.00000 0.00000 2.08398 A17 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22661 -0.00002 -0.00007 0.00003 -0.00003 2.22657 A20 2.00425 0.00001 0.00004 -0.00002 0.00002 2.00427 A21 2.05232 0.00001 0.00003 -0.00001 0.00002 2.05233 A22 2.16741 0.00005 0.00002 -0.00004 -0.00003 2.16738 A23 2.08928 0.00019 -0.00002 0.00004 0.00002 2.08930 A24 2.02124 -0.00005 0.00000 0.00001 0.00001 2.02125 A25 2.16780 0.00005 0.00003 -0.00004 -0.00001 2.16779 A26 2.02133 -0.00006 -0.00003 0.00004 0.00001 2.02134 A27 2.08878 0.00019 -0.00001 -0.00001 -0.00001 2.08876 A28 2.22607 -0.00001 -0.00008 0.00001 -0.00008 2.22600 A29 2.05257 0.00000 0.00004 0.00000 0.00004 2.05260 A30 2.00454 0.00000 0.00004 0.00000 0.00004 2.00458 A31 2.15469 0.00000 -0.00005 0.00000 -0.00005 2.15464 A32 2.07133 0.00000 0.00004 0.00000 0.00004 2.07137 A33 2.05717 0.00000 0.00001 0.00000 0.00001 2.05718 A34 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A35 2.09196 0.00000 -0.00002 0.00001 -0.00002 2.09194 A36 2.08093 0.00000 0.00002 0.00000 0.00002 2.08095 A37 2.10211 0.00000 -0.00001 0.00000 0.00000 2.10211 A38 2.08709 0.00000 -0.00001 0.00000 0.00000 2.08709 A39 2.09397 0.00000 0.00001 -0.00001 0.00001 2.09398 A40 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A41 2.09848 0.00000 0.00001 -0.00001 0.00000 2.09848 A42 2.10039 0.00000 -0.00001 0.00002 0.00000 2.10039 A43 2.09538 0.00000 0.00001 -0.00001 0.00000 2.09538 A44 2.09762 0.00000 -0.00001 0.00002 0.00000 2.09763 A45 2.09018 0.00000 0.00001 -0.00001 0.00000 2.09018 A46 2.11712 0.00000 -0.00002 0.00001 -0.00001 2.11711 A47 2.07724 0.00000 0.00001 0.00000 0.00001 2.07725 A48 2.08883 0.00000 0.00001 -0.00001 0.00000 2.08883 D1 -0.00220 0.00000 0.00003 0.00001 0.00004 -0.00216 D2 -3.14146 0.00000 -0.00001 0.00000 -0.00001 -3.14147 D3 3.14033 0.00000 0.00003 0.00000 0.00003 3.14036 D4 0.00108 0.00000 -0.00002 -0.00001 -0.00002 0.00106 D5 -0.00166 0.00000 0.00001 0.00002 0.00003 -0.00163 D6 -3.14000 0.00000 -0.00003 0.00000 -0.00003 -3.14003 D7 3.13899 0.00000 0.00002 0.00003 0.00004 3.13903 D8 0.00065 0.00000 -0.00002 0.00000 -0.00002 0.00063 D9 0.00600 0.00000 -0.00007 -0.00004 -0.00011 0.00589 D10 -3.13533 0.00000 -0.00005 0.00000 -0.00006 -3.13539 D11 -3.13792 0.00000 -0.00003 -0.00003 -0.00006 -3.13798 D12 0.00394 0.00000 -0.00001 0.00000 -0.00001 0.00393 D13 -0.00609 0.00000 0.00007 0.00005 0.00012 -0.00597 D14 3.12808 0.00000 0.00015 0.00008 0.00023 3.12831 D15 3.13522 0.00000 0.00005 0.00001 0.00006 3.13528 D16 -0.01379 0.00000 0.00013 0.00004 0.00017 -0.01362 D17 3.06390 0.00000 0.00102 0.00039 0.00141 3.06531 D18 -0.08315 0.00000 0.00096 0.00034 0.00130 -0.08185 D19 -0.07741 0.00000 0.00104 0.00042 0.00146 -0.07595 D20 3.05873 0.00000 0.00098 0.00037 0.00135 3.06008 D21 0.00242 0.00000 -0.00003 -0.00002 -0.00005 0.00237 D22 3.14034 0.00000 0.00001 0.00000 0.00002 3.14036 D23 -3.13180 0.00000 -0.00011 -0.00005 -0.00016 -3.13197 D24 0.00612 0.00000 -0.00007 -0.00003 -0.00010 0.00602 D25 0.00155 0.00000 -0.00001 -0.00001 -0.00003 0.00152 D26 3.13989 0.00000 0.00003 0.00001 0.00004 3.13993 D27 -3.13636 0.00000 -0.00005 -0.00004 -0.00009 -3.13645 D28 0.00198 0.00000 -0.00001 -0.00001 -0.00003 0.00196 D29 -3.09420 -0.00102 0.00008 0.00001 0.00009 -3.09411 D30 -0.06735 0.00102 0.00008 0.00001 0.00009 -0.06726 D31 0.05297 -0.00102 0.00014 0.00007 0.00021 0.05318 D32 3.07983 0.00102 0.00014 0.00007 0.00021 3.08004 D33 -1.50796 0.00403 0.00000 0.00000 0.00000 -1.50796 D34 1.74457 0.00205 0.00003 0.00008 0.00011 1.74468 D35 1.74431 0.00205 0.00000 0.00000 0.00000 1.74431 D36 -1.28634 0.00007 0.00003 0.00008 0.00011 -1.28623 D37 -3.09503 -0.00102 -0.00002 0.00003 0.00001 -3.09502 D38 0.05156 -0.00102 -0.00013 0.00001 -0.00012 0.05144 D39 -0.06840 0.00102 -0.00006 -0.00004 -0.00010 -0.06850 D40 3.07819 0.00102 -0.00016 -0.00007 -0.00023 3.07795 D41 -0.09114 0.00000 -0.00133 -0.00025 -0.00159 -0.09273 D42 3.05088 0.00000 -0.00129 -0.00026 -0.00156 3.04933 D43 3.04557 0.00000 -0.00123 -0.00023 -0.00145 3.04412 D44 -0.09559 0.00000 -0.00119 -0.00024 -0.00142 -0.09701 D45 3.13519 0.00000 -0.00004 -0.00003 -0.00007 3.13511 D46 -0.01482 0.00000 -0.00014 -0.00005 -0.00019 -0.01501 D47 -0.00684 0.00000 -0.00008 -0.00002 -0.00010 -0.00694 D48 3.12634 0.00000 -0.00018 -0.00004 -0.00022 3.12613 D49 -3.13515 0.00000 0.00006 0.00003 0.00008 -3.13507 D50 0.00406 0.00000 0.00003 0.00001 0.00003 0.00410 D51 0.00685 0.00000 0.00010 0.00002 0.00011 0.00696 D52 -3.13712 0.00000 0.00006 0.00000 0.00006 -3.13706 D53 0.00266 0.00000 0.00002 0.00001 0.00003 0.00269 D54 3.14025 0.00000 -0.00004 0.00002 -0.00002 3.14023 D55 -3.13057 0.00000 0.00011 0.00003 0.00014 -3.13043 D56 0.00702 0.00000 0.00006 0.00003 0.00009 0.00711 D57 0.00174 0.00000 0.00003 0.00000 0.00003 0.00177 D58 3.13968 0.00000 -0.00001 -0.00001 -0.00002 3.13966 D59 -3.13584 0.00000 0.00009 0.00000 0.00009 -3.13575 D60 0.00211 0.00000 0.00004 -0.00001 0.00003 0.00214 D61 -0.00175 0.00000 -0.00002 -0.00001 -0.00003 -0.00178 D62 3.13856 0.00000 -0.00001 -0.00003 -0.00004 3.13852 D63 -3.13969 0.00000 0.00003 0.00000 0.00003 -3.13966 D64 0.00062 0.00000 0.00004 -0.00002 0.00002 0.00063 D65 -0.00264 0.00000 -0.00005 0.00000 -0.00005 -0.00269 D66 3.14134 0.00000 -0.00002 0.00002 0.00000 3.14134 D67 3.14023 0.00000 -0.00005 0.00002 -0.00003 3.14019 D68 0.00103 0.00000 -0.00002 0.00004 0.00002 0.00104 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003840 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-1.003952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382635 0.884631 -0.048302 2 6 0 2.254869 1.026008 1.332727 3 6 0 1.357472 0.232365 2.068603 4 6 0 0.593321 -0.718912 1.366832 5 6 0 0.719389 -0.861393 -0.011737 6 6 0 1.613877 -0.060207 -0.728126 7 1 0 1.710732 -0.175365 -1.804263 8 1 0 0.119210 -1.603932 -0.531336 9 1 0 -0.101334 -1.358332 1.904059 10 6 0 1.263864 0.435800 3.522657 11 6 0 0.418032 -0.159019 4.380255 12 6 0 0.350159 0.145524 5.827418 13 6 0 1.122616 -0.437764 6.758940 14 6 0 1.080772 -0.232208 8.215171 15 6 0 0.257339 0.722868 8.840646 16 6 0 0.254265 0.867352 10.224769 17 6 0 1.075443 0.064675 11.022727 18 6 0 1.901872 -0.883408 10.419396 19 6 0 1.903625 -1.026754 9.032693 20 1 0 2.550649 -1.767829 8.568628 21 1 0 2.547252 -1.511895 11.027528 22 1 0 1.071674 0.181587 12.103032 23 1 0 -0.389240 1.612732 10.685055 24 1 0 -0.380635 1.363921 8.239002 25 1 0 1.877620 -1.146063 6.417749 26 1 0 -0.456133 0.814712 6.135270 27 1 0 -0.347521 -0.839401 4.001126 28 1 0 1.975800 1.152934 3.931397 29 1 0 2.857402 1.764885 1.856371 30 1 0 3.083650 1.512488 -0.592087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394113 0.000000 3 C 2.440839 1.405953 0.000000 4 C 2.788477 2.409700 1.407600 0.000000 5 C 2.411706 2.779850 2.435420 1.391635 0.000000 6 C 1.394944 2.416164 2.823657 2.421627 1.398292 7 H 2.158342 3.402952 3.910259 3.405862 2.160218 8 H 3.398435 3.866828 3.415401 2.147344 1.086998 9 H 3.874623 3.400469 2.164603 1.086285 2.142618 10 C 3.768932 2.475123 1.471198 2.535857 3.804090 11 C 4.955904 3.750425 2.525760 3.070004 4.457997 12 C 6.261096 4.960385 3.892417 4.550077 5.936829 13 C 7.048043 5.733098 4.743784 5.425313 6.795889 14 C 8.439619 7.094340 6.170307 6.882894 8.258843 15 C 9.140922 7.775016 6.878333 7.619023 9.004891 16 C 10.491247 9.115701 8.254897 9.005234 10.391870 17 C 11.178048 9.808736 8.960133 9.699626 11.078978 18 C 10.626843 9.291826 8.442575 9.148129 10.497966 19 C 9.292325 7.976634 7.098043 7.783128 9.123128 20 H 9.017497 7.762170 6.904692 7.536393 8.820306 21 H 11.333333 10.025748 9.204366 9.888160 11.208461 22 H 12.242051 10.867956 10.038627 10.784512 12.164684 23 H 11.109383 9.736612 8.899420 9.655634 11.035022 24 H 8.748988 7.399777 6.509628 7.246620 8.616076 25 H 6.796218 5.542352 4.591916 5.229115 6.539176 26 H 6.804414 5.518931 4.490665 5.117749 6.478956 27 H 5.179180 4.168038 2.791116 2.799858 4.152330 28 H 4.009427 2.616692 2.167897 3.462954 4.602650 29 H 2.151286 1.087745 2.154867 3.396316 3.867591 30 H 1.086890 2.151383 3.420187 3.875339 3.400272 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157740 2.488793 0.000000 9 H 3.399335 4.293559 2.457664 0.000000 10 C 4.293913 5.380454 4.680342 2.775344 0.000000 11 C 5.247415 6.318196 5.128430 2.799935 1.343397 12 C 6.679406 7.758652 6.599067 4.225893 2.496205 13 C 7.512659 8.587384 7.450832 5.090713 3.355084 14 C 8.960823 10.039379 8.905483 6.518870 4.743358 15 C 9.696124 10.781153 9.657491 7.250950 5.420010 16 C 11.075867 12.161668 11.037178 8.620576 6.791453 17 C 11.763845 12.844955 11.713027 9.303754 7.511610 18 C 11.181585 12.245640 11.118254 8.760670 7.050700 19 C 9.812836 10.872059 9.746175 7.412639 5.736624 20 H 9.498587 10.527975 9.420622 7.184510 5.654522 21 H 11.881666 12.928300 11.811486 9.501383 7.858987 22 H 12.844885 13.926545 12.795410 10.381057 8.586291 23 H 11.707772 12.790240 11.679593 9.274481 7.444318 24 H 9.296000 10.373542 9.272369 6.900737 5.080324 25 H 7.232716 8.280796 7.182718 4.933023 3.355674 26 H 7.221955 8.289254 7.115089 4.769816 3.150827 27 H 5.178808 6.195150 4.620125 2.174301 2.109889 28 H 4.828443 5.893423 5.564461 3.838104 1.090047 29 H 3.399550 4.298798 4.954571 4.302427 2.661267 30 H 2.156876 2.490607 4.301590 4.961500 4.626230 11 12 13 14 15 11 C 0.000000 12 C 1.480417 0.000000 13 C 2.496453 1.343372 0.000000 14 C 3.892449 2.525439 1.471263 0.000000 15 C 4.549576 3.069444 2.535602 1.407633 0.000000 16 C 5.936211 4.457234 3.803858 2.435289 1.391647 17 C 6.678672 5.246314 4.293548 2.823214 2.421567 18 C 6.260810 4.955076 3.768923 2.440671 2.788739 19 C 4.960356 3.749838 2.475245 1.405963 2.410045 20 H 4.967776 4.002164 2.661452 2.154903 3.396593 21 H 7.109859 5.883485 4.626466 3.420163 3.875606 22 H 7.757870 6.317058 5.380103 3.909830 3.405773 23 H 6.598583 5.127968 4.680238 3.415416 2.147503 24 H 4.224588 2.798980 2.774242 2.164233 1.086248 25 H 2.693703 2.085624 1.090013 2.168138 3.462462 26 H 2.189153 1.092105 2.109529 2.790002 2.799382 27 H 1.092122 2.189104 3.150897 4.490755 5.121279 28 H 2.085506 2.693043 3.354585 4.590252 5.219080 29 H 4.002740 4.967677 5.647683 6.897763 7.525040 30 H 5.884186 7.109896 7.854090 9.199092 9.878664 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.411981 1.394939 0.000000 19 C 2.780121 2.416058 1.394093 0.000000 20 H 3.867863 3.399545 2.151384 1.087745 0.000000 21 H 3.400445 2.156807 1.086892 2.151507 2.472186 22 H 2.160163 1.086619 2.158257 3.402824 4.298790 23 H 1.086993 2.157730 3.398601 3.867095 4.954837 24 H 2.143117 3.399607 3.874848 3.400458 4.302202 25 H 4.602448 4.828581 4.010330 2.617793 2.337914 26 H 4.151077 5.176439 5.176634 4.165876 4.650967 27 H 6.481426 7.221154 6.801169 5.515381 5.488483 28 H 6.530832 7.230623 6.800462 5.547924 5.510464 29 H 8.809766 9.491479 9.013983 7.759029 7.591348 30 H 11.199376 11.875730 11.330917 10.023802 9.744911 21 22 23 24 25 21 H 0.000000 22 H 2.490365 0.000000 23 H 4.301577 2.488595 0.000000 24 H 4.961725 4.293931 2.458690 0.000000 25 H 4.672504 5.893610 5.564127 3.836235 0.000000 26 H 6.194160 6.192676 4.619725 2.175551 3.061183 27 H 7.629042 8.288390 7.119664 4.776538 3.299298 28 H 7.601509 8.278682 7.170546 4.914546 3.387768 29 H 9.743901 10.520918 9.407949 7.168238 5.499070 30 H 12.018739 12.922283 11.800211 9.487438 7.593433 26 27 28 29 30 26 H 0.000000 27 H 2.702306 0.000000 28 H 3.299355 3.061386 0.000000 29 H 5.494663 4.653366 2.336117 0.000000 30 H 7.633760 6.196929 4.671030 2.471809 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3995575 0.1445264 0.1444061 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4710458119 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000109 0.000118 0.000026 Rot= 1.000000 -0.000002 -0.000006 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102324334 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000698 -0.000000799 -0.000000895 2 6 0.000001214 0.000000039 0.000001203 3 6 0.000000189 -0.000000207 -0.000002385 4 6 -0.000000778 0.000001454 0.000000900 5 6 -0.000000779 0.000001761 -0.000001064 6 6 -0.000000127 0.000000860 0.000000692 7 1 -0.000000191 0.000000847 -0.000000061 8 1 -0.000001811 0.000002355 -0.000000248 9 1 -0.000001469 0.000002244 -0.000000441 10 6 0.002660224 -0.002764726 0.000710175 11 6 -0.002651304 0.005604013 -0.001307036 12 6 -0.002683549 -0.005639820 0.001064105 13 6 0.002675471 0.002802294 -0.000465782 14 6 -0.000000853 0.000000160 0.000000242 15 6 0.000000691 -0.000000085 -0.000000402 16 6 0.000001313 -0.000000150 0.000000377 17 6 0.000000149 -0.000001304 -0.000000087 18 6 -0.000000857 -0.000001743 -0.000000100 19 6 -0.000000858 -0.000001893 0.000000295 20 1 -0.000002036 -0.000002335 -0.000000261 21 1 -0.000001482 -0.000002913 -0.000000552 22 1 -0.000000074 -0.000001192 -0.000000070 23 1 0.000001836 0.000000606 0.000000344 24 1 0.000001593 0.000001149 0.000000205 25 1 -0.000001396 -0.000001104 -0.000000644 26 1 0.000000654 0.000001608 0.000000470 27 1 -0.000001344 0.000001818 -0.000000044 28 1 0.000001314 -0.000000604 0.000000392 29 1 0.000001923 -0.000001415 0.000000248 30 1 0.000001637 -0.000000918 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639820 RMS 0.001109239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028251 RMS 0.000473851 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-08 DEPred=-1.00D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.16D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00035 0.00097 0.00873 0.01722 0.01816 Eigenvalues --- 0.01964 0.02028 0.02061 0.02084 0.02097 Eigenvalues --- 0.02147 0.02159 0.02172 0.02231 0.02337 Eigenvalues --- 0.02367 0.02480 0.02535 0.02572 0.02606 Eigenvalues --- 0.02659 0.02720 0.02769 0.02854 0.02916 Eigenvalues --- 0.03010 0.11887 0.11942 0.12025 0.12365 Eigenvalues --- 0.13034 0.13201 0.13682 0.13929 0.14604 Eigenvalues --- 0.14710 0.15428 0.15828 0.15928 0.15997 Eigenvalues --- 0.16224 0.16648 0.18685 0.20572 0.20724 Eigenvalues --- 0.21622 0.22013 0.22234 0.22676 0.22976 Eigenvalues --- 0.23668 0.25027 0.32760 0.33763 0.34235 Eigenvalues --- 0.34783 0.34831 0.34984 0.35081 0.35105 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35228 Eigenvalues --- 0.35325 0.35377 0.35434 0.35716 0.36718 Eigenvalues --- 0.38587 0.41815 0.41965 0.42289 0.42972 Eigenvalues --- 0.44864 0.45624 0.46514 0.47773 0.48818 Eigenvalues --- 0.48975 0.57674 0.599881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.04277661D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06557 -0.03533 -0.03778 0.00755 Iteration 1 RMS(Cart)= 0.00005512 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00000 0.00000 0.00000 0.00000 2.63449 R2 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65687 0.00000 0.00000 0.00000 0.00000 2.65687 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.65998 0.00000 0.00000 0.00000 0.00000 2.65998 R7 2.78016 0.00000 0.00000 0.00000 0.00001 2.78017 R8 2.62981 0.00000 0.00000 0.00000 0.00000 2.62981 R9 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R10 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53865 0.00000 0.00000 0.00000 0.00000 2.53865 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.79758 0.00000 0.00000 0.00000 0.00001 2.79759 R16 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R17 2.53861 0.00000 0.00000 0.00000 0.00000 2.53860 R18 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R19 2.78028 0.00000 0.00000 0.00000 0.00000 2.78029 R20 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R21 2.66004 0.00000 0.00000 0.00000 0.00000 2.66004 R22 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R23 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R24 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R25 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63445 0.00000 0.00000 0.00000 0.00000 2.63445 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A2 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 2.11734 0.00000 0.00000 0.00000 0.00000 2.11734 A5 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A6 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 A7 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 A8 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 A9 2.15515 0.00000 0.00000 0.00000 0.00000 2.15515 A10 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A11 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A12 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A13 2.10228 0.00000 0.00000 0.00000 0.00000 2.10227 A14 2.08684 0.00000 0.00000 0.00000 0.00000 2.08684 A15 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A16 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A17 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22657 0.00000 0.00000 0.00000 0.00000 2.22658 A20 2.00427 0.00000 0.00000 0.00000 0.00000 2.00427 A21 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A22 2.16738 0.00005 -0.00001 -0.00001 -0.00001 2.16737 A23 2.08930 0.00019 0.00001 0.00000 0.00001 2.08931 A24 2.02125 -0.00006 0.00000 0.00001 0.00000 2.02125 A25 2.16779 0.00006 0.00000 0.00000 0.00000 2.16779 A26 2.02134 -0.00006 0.00000 0.00000 0.00000 2.02134 A27 2.08876 0.00019 0.00000 0.00000 0.00000 2.08877 A28 2.22600 0.00000 0.00000 0.00000 0.00000 2.22599 A29 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 A30 2.00458 0.00000 0.00000 0.00000 0.00000 2.00458 A31 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A32 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 A33 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 A34 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A35 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A36 2.08095 0.00000 0.00000 0.00000 0.00000 2.08095 A37 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A38 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A41 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A42 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A43 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A44 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A45 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A46 2.11711 0.00000 0.00000 0.00000 0.00000 2.11711 A47 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A48 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 D1 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D2 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D3 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D4 0.00106 0.00000 0.00000 0.00000 0.00000 0.00105 D5 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D6 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D7 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D8 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D9 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D10 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D11 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D12 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D13 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D14 3.12831 0.00000 0.00000 0.00001 0.00001 3.12832 D15 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D16 -0.01362 0.00000 0.00000 0.00001 0.00000 -0.01361 D17 3.06531 0.00000 -0.00001 0.00003 0.00002 3.06533 D18 -0.08185 0.00000 -0.00001 0.00003 0.00002 -0.08184 D19 -0.07595 0.00000 -0.00001 0.00003 0.00002 -0.07593 D20 3.06008 0.00000 -0.00001 0.00003 0.00002 3.06010 D21 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D22 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D23 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13197 D24 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D25 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D26 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D27 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D28 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D29 -3.09411 -0.00102 0.00001 -0.00001 0.00000 -3.09411 D30 -0.06726 0.00102 0.00000 0.00000 0.00000 -0.06726 D31 0.05318 -0.00102 0.00001 -0.00001 0.00000 0.05319 D32 3.08004 0.00102 0.00000 0.00000 0.00000 3.08003 D33 -1.50796 0.00403 0.00000 0.00000 0.00000 -1.50796 D34 1.74468 0.00205 0.00001 -0.00001 0.00000 1.74468 D35 1.74431 0.00205 0.00001 0.00000 0.00001 1.74432 D36 -1.28623 0.00007 0.00002 -0.00001 0.00001 -1.28622 D37 -3.09502 -0.00102 0.00001 -0.00001 0.00000 -3.09502 D38 0.05144 -0.00102 0.00001 0.00000 0.00001 0.05144 D39 -0.06850 0.00102 0.00000 0.00000 0.00000 -0.06850 D40 3.07795 0.00102 -0.00001 0.00001 0.00001 3.07796 D41 -0.09273 0.00000 -0.00002 0.00009 0.00007 -0.09265 D42 3.04933 0.00000 -0.00002 0.00009 0.00007 3.04940 D43 3.04412 0.00000 -0.00002 0.00008 0.00007 3.04419 D44 -0.09701 0.00000 -0.00002 0.00008 0.00007 -0.09695 D45 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D46 -0.01501 0.00000 0.00000 0.00001 0.00001 -0.01500 D47 -0.00694 0.00000 0.00000 0.00001 0.00001 -0.00694 D48 3.12613 0.00000 0.00000 0.00001 0.00001 3.12613 D49 -3.13507 0.00000 0.00000 -0.00001 0.00000 -3.13507 D50 0.00410 0.00000 0.00000 0.00000 0.00000 0.00409 D51 0.00696 0.00000 0.00000 -0.00001 -0.00001 0.00695 D52 -3.13706 0.00000 0.00000 -0.00001 -0.00001 -3.13706 D53 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D54 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D55 -3.13043 0.00000 0.00000 -0.00001 -0.00001 -3.13043 D56 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D57 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D58 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D59 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D60 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D61 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D62 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D63 -3.13966 0.00000 0.00000 -0.00001 0.00000 -3.13967 D64 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D65 -0.00269 0.00000 0.00000 0.00001 0.00000 -0.00269 D66 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D67 3.14019 0.00000 0.00000 0.00000 0.00000 3.14020 D68 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.382030D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.406 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4712 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3434 -DE/DX = 0.0 ! ! R14 R(10,28) 1.09 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4804 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0921 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3434 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0921 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4713 -DE/DX = 0.0 ! ! R20 R(13,25) 1.09 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R22 R(14,19) 1.406 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0633 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7453 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1914 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3148 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6701 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.015 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8431 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6761 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4808 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9234 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.894 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4515 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5673 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9808 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.403 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3521 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2446 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5733 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8359 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.59 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.1819 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.7081 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 115.8089 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2054 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.8144 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.6774 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.5403 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6054 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8538 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.452 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6805 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8674 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9091 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8595 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2296 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4421 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5815 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.976 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4223 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.234 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3434 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0563 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1852 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7585 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3015 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0175 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6809 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.124 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9929 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9293 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0605 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0931 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9105 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8533 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0359 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3373 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.6444 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.793 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3423 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.2391 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.6385 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.7801 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 175.6293 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -4.6898 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -4.3514 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 175.3296 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1358 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9293 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.4485 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.345 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0872 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9047 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.7055 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1121 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.2795 -DE/DX = -0.001 ! ! D30 D(3,10,11,27) -3.8536 -DE/DX = 0.001 ! ! D31 D(28,10,11,12) 3.0473 -DE/DX = -0.001 ! ! D32 D(28,10,11,27) 176.4731 -DE/DX = 0.001 ! ! D33 D(10,11,12,13) -86.3999 -DE/DX = 0.004 ! ! D34 D(10,11,12,26) 99.9626 -DE/DX = 0.002 ! ! D35 D(27,11,12,13) 99.9419 -DE/DX = 0.002 ! ! D36 D(27,11,12,26) -73.6956 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.3315 -DE/DX = -0.001 ! ! D38 D(11,12,13,25) 2.947 -DE/DX = -0.001 ! ! D39 D(26,12,13,14) -3.9249 -DE/DX = 0.001 ! ! D40 D(26,12,13,25) 176.3537 -DE/DX = 0.001 ! ! D41 D(12,13,14,15) -5.3128 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 174.7137 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.4152 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -5.5584 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6286 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.8599 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3976 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.1139 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.6263 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2348 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3987 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7403 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1542 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9218 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.3603 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.4072 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1015 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8894 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6651 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1228 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1017 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8239 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8894 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0363 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1542 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 179.9857 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9198 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01653497 RMS(Int)= 0.00369602 Iteration 2 RMS(Cart)= 0.00012253 RMS(Int)= 0.00369559 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00369559 Iteration 1 RMS(Cart)= 0.00838014 RMS(Int)= 0.00188029 Iteration 2 RMS(Cart)= 0.00425590 RMS(Int)= 0.00210224 Iteration 3 RMS(Cart)= 0.00216393 RMS(Int)= 0.00235534 Iteration 4 RMS(Cart)= 0.00110093 RMS(Int)= 0.00250950 Iteration 5 RMS(Cart)= 0.00056028 RMS(Int)= 0.00259324 Iteration 6 RMS(Cart)= 0.00028518 RMS(Int)= 0.00263709 Iteration 7 RMS(Cart)= 0.00014517 RMS(Int)= 0.00265970 Iteration 8 RMS(Cart)= 0.00007390 RMS(Int)= 0.00267129 Iteration 9 RMS(Cart)= 0.00003762 RMS(Int)= 0.00267721 Iteration 10 RMS(Cart)= 0.00001915 RMS(Int)= 0.00268023 Iteration 11 RMS(Cart)= 0.00000975 RMS(Int)= 0.00268177 Iteration 12 RMS(Cart)= 0.00000496 RMS(Int)= 0.00268255 Iteration 13 RMS(Cart)= 0.00000253 RMS(Int)= 0.00268295 Iteration 14 RMS(Cart)= 0.00000129 RMS(Int)= 0.00268315 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00268325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415670 0.864289 -0.024040 2 6 0 2.273335 1.004683 1.355671 3 6 0 1.350781 0.227515 2.077958 4 6 0 0.576425 -0.706264 1.363947 5 6 0 0.717009 -0.847733 -0.013330 6 6 0 1.636562 -0.063016 -0.716147 7 1 0 1.744669 -0.177351 -1.791304 8 1 0 0.108508 -1.576611 -0.542533 9 1 0 -0.137806 -1.332838 1.890587 10 6 0 1.242928 0.429075 3.531295 11 6 0 0.374427 -0.150677 4.376506 12 6 0 0.306549 0.136608 5.827206 13 6 0 1.102495 -0.431331 6.748420 14 6 0 1.074938 -0.227445 8.205234 15 6 0 0.240136 0.710278 8.841833 16 6 0 0.251673 0.853938 10.226004 17 6 0 1.099166 0.067785 11.012877 18 6 0 1.937101 -0.862899 10.398387 19 6 0 1.924185 -1.005448 9.011655 20 1 0 2.580295 -1.732908 8.538854 21 1 0 2.602873 -1.478391 10.997809 22 1 0 1.106712 0.184025 12.093239 23 1 0 -0.401058 1.585772 10.694986 24 1 0 -0.418411 1.338478 8.248814 25 1 0 1.867404 -1.123923 6.397141 26 1 0 -0.500629 0.801304 6.142390 27 1 0 -0.391457 -0.826532 3.990012 28 1 0 1.964031 1.130582 3.950982 29 1 0 2.884064 1.729840 1.888938 30 1 0 3.136104 1.479195 -0.557191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394120 0.000000 3 C 2.440874 1.405986 0.000000 4 C 2.788542 2.409754 1.407616 0.000000 5 C 2.411759 2.779884 2.435427 1.391642 0.000000 6 C 1.394961 2.416173 2.823668 2.421662 1.398324 7 H 2.158351 3.402961 3.910275 3.405900 2.160252 8 H 3.398503 3.866876 3.415418 2.147351 1.087011 9 H 3.874713 3.400550 2.164648 1.086311 2.142647 10 C 3.768971 2.475158 1.471206 2.535866 3.804102 11 C 4.955969 3.750487 2.525791 3.070015 4.458015 12 C 6.262187 4.961495 3.893012 4.550159 5.937108 13 C 7.019208 5.702171 4.723234 5.417093 6.785518 14 C 8.408947 7.061927 6.150332 6.876117 8.249706 15 C 9.130191 7.762938 6.871434 7.618298 9.003817 16 C 10.475991 9.099047 8.245672 9.004207 10.390196 17 C 11.143659 9.773335 8.939888 9.694032 11.070747 18 C 10.575406 9.239678 8.412034 9.137674 10.482972 19 C 9.240198 7.923170 7.065773 7.771320 9.106728 20 H 8.949620 7.693293 6.862809 7.519893 8.797455 21 H 11.269621 9.962182 9.167420 9.874916 11.189253 22 H 12.206744 10.831891 10.018350 10.779218 12.156702 23 H 11.106395 9.732053 8.897583 9.658012 11.038118 24 H 8.757681 7.407587 6.514886 7.250660 8.621584 25 H 6.744268 5.487455 4.555066 5.212879 6.518728 26 H 6.821556 5.536147 4.502950 5.125068 6.488054 27 H 5.181838 4.170638 2.793270 2.801335 4.154020 28 H 4.009451 2.616708 2.167909 3.462977 4.602669 29 H 2.151293 1.087758 2.154917 3.396383 3.867639 30 H 1.086915 2.151411 3.420247 3.875430 3.400353 6 7 8 9 10 6 C 0.000000 7 H 1.086611 0.000000 8 H 2.157790 2.488851 0.000000 9 H 3.399396 4.293621 2.457676 0.000000 10 C 4.293934 5.380479 4.680359 2.775371 0.000000 11 C 5.247454 6.318240 5.128444 2.799943 1.343423 12 C 6.680138 7.759411 6.599084 4.225363 2.496707 13 C 7.492706 8.567601 7.446991 5.094075 3.333154 14 C 8.940553 10.019073 8.903800 6.524370 4.722811 15 C 9.690355 10.775673 9.659892 7.255135 5.411699 16 C 11.067492 12.153530 11.040355 8.626289 6.781019 17 C 11.742057 12.822785 11.713793 9.311714 7.491680 18 C 11.147332 12.210470 11.115614 8.769763 7.021968 19 C 9.777578 10.836138 9.741941 7.420822 5.705814 20 H 9.451678 10.479991 9.413063 7.193579 5.615903 21 H 11.838657 12.883735 11.807243 9.511782 7.825389 22 H 12.822720 13.903889 12.796835 10.389601 8.566534 23 H 11.708303 12.791411 11.685125 9.279279 7.440370 24 H 9.303635 10.381745 9.277024 6.902298 5.083507 25 H 7.195671 8.243888 7.173403 4.936956 3.318862 26 H 7.235617 8.303170 7.121356 4.771166 3.161702 27 H 5.181095 6.197425 4.621314 2.174458 2.111441 28 H 4.828458 5.893442 5.564489 3.838149 1.090064 29 H 3.399568 4.298812 4.954632 4.302522 2.661326 30 H 2.156921 2.490637 4.301686 4.961616 4.626293 11 12 13 14 15 11 C 0.000000 12 C 1.480429 0.000000 13 C 2.496964 1.343398 0.000000 14 C 3.893041 2.525465 1.471270 0.000000 15 C 4.549553 3.069444 2.535609 1.407649 0.000000 16 C 5.936409 4.457241 3.803867 2.435296 1.391653 17 C 6.679401 5.246348 4.293567 2.823226 2.421603 18 C 6.261970 4.955140 3.768962 2.440707 2.788805 19 C 4.961551 3.749900 2.475281 1.405996 2.410099 20 H 4.969351 4.002255 2.661513 2.154953 3.396660 21 H 7.111290 5.883575 4.626529 3.420224 3.875697 22 H 7.758624 6.317095 5.380128 3.909847 3.405810 23 H 6.598471 5.127969 4.680252 3.415433 2.147509 24 H 4.223854 2.798972 2.774267 2.164278 1.086274 25 H 2.694282 2.085673 1.090031 2.168150 3.462487 26 H 2.188684 1.092108 2.111082 2.792142 2.800717 27 H 1.092125 2.188637 3.161786 4.503034 5.128437 28 H 2.085554 2.693594 3.317751 4.553392 5.202778 29 H 4.002825 4.969097 5.608851 6.855617 7.508170 30 H 5.884276 7.111219 7.820334 9.161938 9.865066 16 17 18 19 20 16 C 0.000000 17 C 1.398374 0.000000 18 C 2.412034 1.394956 0.000000 19 C 2.780154 2.416066 1.394100 0.000000 20 H 3.867909 3.399562 2.151390 1.087758 0.000000 21 H 3.400527 2.156855 1.086918 2.151534 2.472194 22 H 2.160195 1.086624 2.158267 3.402833 4.298806 23 H 1.087006 2.157780 3.398668 3.867141 4.954897 24 H 2.143145 3.399668 3.874940 3.400540 4.302298 25 H 4.602468 4.828600 4.010357 2.617813 2.337951 26 H 4.152666 5.178710 5.179345 4.168544 4.653747 27 H 6.490393 7.234804 6.818415 5.532731 5.508611 28 H 6.510346 7.193600 6.748609 5.493143 5.443154 29 H 8.786544 9.444286 8.945935 7.690011 7.503618 30 H 11.179811 11.832483 11.267107 9.960171 9.662534 21 22 23 24 25 21 H 0.000000 22 H 2.490400 0.000000 23 H 4.301674 2.488650 0.000000 24 H 4.961842 4.293992 2.458701 0.000000 25 H 4.672548 5.893634 5.564157 3.836282 0.000000 26 H 6.197082 6.194933 4.620761 2.175394 3.062511 27 H 7.648539 8.302291 7.125727 4.777593 3.314387 28 H 7.541394 8.241803 7.161175 4.918395 3.328036 29 H 9.661436 10.472645 9.399961 7.176874 5.431524 30 H 11.939417 12.877472 11.795523 9.497373 7.533164 26 27 28 29 30 26 H 0.000000 27 H 2.700833 0.000000 28 H 3.314399 3.062702 0.000000 29 H 5.514542 4.656027 2.336150 0.000000 30 H 7.653087 6.199767 4.671072 2.471820 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3739629 0.1453334 0.1447944 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8892272963 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002251 -0.002949 -0.000101 Rot= 1.000000 0.000153 0.000000 0.000008 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102804855 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007026 -0.000013663 0.000001979 2 6 -0.000016712 0.000008817 0.000002295 3 6 -0.000085338 0.000074181 0.000011710 4 6 0.000020374 -0.000009780 -0.000002560 5 6 0.000024522 0.000001112 -0.000000400 6 6 -0.000021476 -0.000014542 0.000005641 7 1 -0.000005153 0.000002840 0.000003554 8 1 0.000004606 0.000009080 0.000002376 9 1 -0.000009739 0.000029720 -0.000018880 10 6 0.002515952 -0.002711859 0.000673571 11 6 -0.001782865 0.003630574 -0.000326646 12 6 -0.001767562 -0.003649778 0.000166540 13 6 0.002538206 0.002742972 -0.000442230 14 6 -0.000093543 -0.000049708 -0.000025666 15 6 0.000015091 -0.000005323 0.000010274 16 6 0.000012651 -0.000005437 0.000005598 17 6 0.000002481 -0.000010639 -0.000005148 18 6 0.000015446 0.000027551 -0.000004734 19 6 -0.000010524 0.000003570 -0.000003335 20 1 -0.000023294 -0.000011030 0.000002175 21 1 -0.000010208 0.000010229 -0.000011607 22 1 -0.000004980 -0.000004084 -0.000004038 23 1 0.000009934 -0.000004327 -0.000001322 24 1 -0.000014697 -0.000032615 0.000020763 25 1 -0.000146346 -0.000092815 -0.000029704 26 1 -0.000511877 -0.000813867 0.000292279 27 1 -0.000492559 0.000804691 -0.000335962 28 1 -0.000143322 0.000094729 0.000007082 29 1 -0.000016104 0.000001396 -0.000003151 30 1 -0.000009990 -0.000011995 0.000009548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649778 RMS 0.000838958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003481726 RMS 0.000428115 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00035 0.00097 0.00872 0.01722 0.01815 Eigenvalues --- 0.01964 0.02028 0.02061 0.02082 0.02093 Eigenvalues --- 0.02147 0.02159 0.02172 0.02231 0.02337 Eigenvalues --- 0.02367 0.02479 0.02535 0.02572 0.02606 Eigenvalues --- 0.02658 0.02719 0.02768 0.02851 0.02915 Eigenvalues --- 0.03010 0.11896 0.11952 0.12033 0.12371 Eigenvalues --- 0.13036 0.13203 0.13684 0.13929 0.14605 Eigenvalues --- 0.14710 0.15429 0.15828 0.15929 0.15997 Eigenvalues --- 0.16224 0.16651 0.18685 0.20573 0.20724 Eigenvalues --- 0.21622 0.22012 0.22234 0.22676 0.22976 Eigenvalues --- 0.23668 0.25027 0.32760 0.33764 0.34237 Eigenvalues --- 0.34783 0.34831 0.34984 0.35081 0.35105 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35228 Eigenvalues --- 0.35325 0.35377 0.35434 0.35717 0.36723 Eigenvalues --- 0.38587 0.41816 0.41965 0.42289 0.42972 Eigenvalues --- 0.44864 0.45624 0.46514 0.47773 0.48818 Eigenvalues --- 0.48975 0.57675 0.599871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74162744D-04 EMin= 3.47545590D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02615077 RMS(Int)= 0.00025717 Iteration 2 RMS(Cart)= 0.00080177 RMS(Int)= 0.00006853 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006852 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00000 0.00000 -0.00005 -0.00005 2.63445 R2 2.63609 -0.00001 0.00000 0.00004 0.00004 2.63613 R3 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R4 2.65693 -0.00002 0.00000 0.00002 0.00002 2.65695 R5 2.05556 -0.00001 0.00000 -0.00004 -0.00004 2.05553 R6 2.66001 -0.00001 0.00000 -0.00001 -0.00001 2.66000 R7 2.78018 -0.00003 0.00000 -0.00041 -0.00041 2.77977 R8 2.62982 -0.00002 0.00000 0.00008 0.00008 2.62990 R9 2.05283 -0.00002 0.00000 -0.00004 -0.00004 2.05279 R10 2.64245 -0.00004 0.00000 -0.00013 -0.00013 2.64232 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05339 R13 2.53870 -0.00007 0.00000 0.00067 0.00067 2.53937 R14 2.05992 -0.00003 0.00000 -0.00012 -0.00012 2.05980 R15 2.79761 -0.00040 0.00000 -0.00368 -0.00368 2.79393 R16 2.06382 -0.00003 0.00000 0.00012 0.00012 2.06394 R17 2.53866 -0.00007 0.00000 0.00075 0.00075 2.53941 R18 2.06378 -0.00003 0.00000 0.00006 0.00006 2.06384 R19 2.78030 -0.00003 0.00000 -0.00056 -0.00056 2.77974 R20 2.05986 -0.00003 0.00000 -0.00015 -0.00015 2.05971 R21 2.66007 -0.00001 0.00000 0.00002 0.00002 2.66009 R22 2.65695 -0.00003 0.00000 0.00006 0.00006 2.65701 R23 2.62984 0.00000 0.00000 0.00003 0.00003 2.62987 R24 2.05276 -0.00002 0.00000 -0.00002 -0.00002 2.05274 R25 2.64254 -0.00002 0.00000 -0.00008 -0.00008 2.64246 R26 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63609 -0.00003 0.00000 0.00005 0.00005 2.63614 R28 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R29 2.63447 -0.00002 0.00000 -0.00010 -0.00010 2.63437 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05557 -0.00001 0.00000 -0.00003 -0.00003 2.05554 A1 2.09548 0.00001 0.00000 0.00004 0.00004 2.09552 A2 2.08995 0.00000 0.00000 -0.00007 -0.00007 2.08989 A3 2.09775 0.00000 0.00000 0.00003 0.00003 2.09778 A4 2.11734 0.00000 0.00000 -0.00011 -0.00011 2.11723 A5 2.08862 0.00001 0.00000 0.00007 0.00007 2.08869 A6 2.07722 0.00000 0.00000 0.00004 0.00004 2.07726 A7 2.05677 -0.00001 0.00000 0.00009 0.00009 2.05686 A8 2.07129 0.00001 0.00000 0.00033 0.00033 2.07161 A9 2.15513 0.00000 0.00000 -0.00042 -0.00042 2.15471 A10 2.11049 0.00001 0.00000 -0.00004 -0.00004 2.11045 A11 2.09256 0.00000 0.00000 -0.00015 -0.00015 2.09241 A12 2.08011 -0.00001 0.00000 0.00018 0.00018 2.08029 A13 2.10228 0.00000 0.00000 -0.00005 -0.00005 2.10223 A14 2.08683 0.00000 0.00000 0.00001 0.00001 2.08683 A15 2.09408 0.00000 0.00000 0.00003 0.00003 2.09411 A16 2.08399 -0.00001 0.00000 0.00006 0.00006 2.08405 A17 2.10052 0.00001 0.00000 -0.00006 -0.00006 2.10047 A18 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A19 2.22657 -0.00003 0.00000 -0.00052 -0.00052 2.22605 A20 2.00425 0.00006 0.00000 0.00092 0.00092 2.00517 A21 2.05235 -0.00003 0.00000 -0.00040 -0.00040 2.05195 A22 2.16809 -0.00020 0.00000 0.00066 0.00034 2.16843 A23 2.09183 0.00001 0.00000 -0.00256 -0.00289 2.08894 A24 2.02052 0.00028 0.00000 -0.00140 -0.00173 2.01879 A25 2.16852 -0.00029 0.00000 0.00019 -0.00016 2.16836 A26 2.02062 0.00032 0.00000 -0.00078 -0.00113 2.01948 A27 2.09129 0.00006 0.00000 -0.00279 -0.00313 2.08816 A28 2.22599 0.00006 0.00000 -0.00059 -0.00059 2.22540 A29 2.05262 -0.00009 0.00000 -0.00050 -0.00050 2.05212 A30 2.00457 0.00003 0.00000 0.00109 0.00109 2.00566 A31 2.15463 0.00007 0.00000 -0.00034 -0.00034 2.15428 A32 2.07137 -0.00006 0.00000 0.00031 0.00031 2.07168 A33 2.05719 -0.00002 0.00000 0.00004 0.00004 2.05723 A34 2.11024 0.00000 0.00000 -0.00002 -0.00002 2.11022 A35 2.09196 0.00001 0.00000 -0.00018 -0.00018 2.09178 A36 2.08095 -0.00001 0.00000 0.00018 0.00018 2.08114 A37 2.10211 0.00000 0.00000 -0.00003 -0.00003 2.10209 A38 2.08707 0.00000 0.00000 0.00004 0.00004 2.08712 A39 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A40 2.08433 -0.00001 0.00000 0.00003 0.00003 2.08436 A41 2.09848 0.00000 0.00000 -0.00007 -0.00007 2.09841 A42 2.10037 0.00001 0.00000 0.00003 0.00003 2.10041 A43 2.09536 0.00001 0.00000 0.00003 0.00003 2.09539 A44 2.09764 0.00000 0.00000 0.00005 0.00005 2.09769 A45 2.09018 0.00000 0.00000 -0.00008 -0.00008 2.09010 A46 2.11711 0.00001 0.00000 -0.00006 -0.00006 2.11705 A47 2.07726 -0.00001 0.00000 0.00001 0.00001 2.07727 A48 2.08881 0.00000 0.00000 0.00005 0.00005 2.08886 D1 -0.00216 0.00001 0.00000 -0.00061 -0.00061 -0.00278 D2 -3.14147 0.00000 0.00000 0.00014 0.00014 -3.14133 D3 3.14036 0.00001 0.00000 -0.00033 -0.00033 3.14003 D4 0.00105 0.00000 0.00000 0.00042 0.00042 0.00148 D5 -0.00163 0.00000 0.00000 -0.00049 -0.00049 -0.00212 D6 -3.14003 0.00000 0.00000 0.00057 0.00057 -3.13946 D7 3.13903 0.00000 0.00000 -0.00077 -0.00077 3.13826 D8 0.00063 0.00000 0.00000 0.00029 0.00029 0.00091 D9 0.00589 -0.00001 0.00000 0.00175 0.00175 0.00763 D10 -3.13539 -0.00002 0.00000 0.00153 0.00153 -3.13385 D11 -3.13798 0.00000 0.00000 0.00099 0.00099 -3.13698 D12 0.00394 -0.00001 0.00000 0.00078 0.00078 0.00472 D13 -0.00597 0.00001 0.00000 -0.00182 -0.00182 -0.00779 D14 3.12832 0.00001 0.00000 -0.00401 -0.00401 3.12431 D15 3.13528 0.00002 0.00000 -0.00160 -0.00160 3.13368 D16 -0.01361 0.00002 0.00000 -0.00378 -0.00378 -0.01740 D17 3.06533 -0.00005 0.00000 -0.02732 -0.02732 3.03801 D18 -0.08184 0.00007 0.00000 -0.02616 -0.02616 -0.10800 D19 -0.07593 -0.00006 0.00000 -0.02754 -0.02754 -0.10347 D20 3.06010 0.00006 0.00000 -0.02639 -0.02639 3.03371 D21 0.00237 0.00000 0.00000 0.00077 0.00077 0.00314 D22 3.14036 0.00000 0.00000 -0.00038 -0.00038 3.13998 D23 -3.13197 -0.00001 0.00000 0.00294 0.00294 -3.12903 D24 0.00602 -0.00001 0.00000 0.00179 0.00179 0.00781 D25 0.00152 0.00000 0.00000 0.00041 0.00041 0.00193 D26 3.13993 0.00000 0.00000 -0.00064 -0.00064 3.13929 D27 -3.13645 -0.00001 0.00000 0.00157 0.00157 -3.13489 D28 0.00196 0.00000 0.00000 0.00051 0.00051 0.00247 D29 -3.11002 -0.00064 0.00000 0.01999 0.01997 -3.09006 D30 -0.05134 0.00070 0.00000 -0.02990 -0.02988 -0.08122 D31 0.03727 -0.00076 0.00000 0.01880 0.01878 0.05606 D32 3.09596 0.00058 0.00000 -0.03108 -0.03106 3.06489 D33 -1.44513 0.00348 0.00000 0.00000 0.00000 -1.44513 D34 1.77665 0.00223 0.00000 0.04922 0.04923 1.82587 D35 1.77630 0.00220 0.00000 0.04809 0.04809 1.82439 D36 -1.28511 0.00095 0.00000 0.09731 0.09732 -1.18779 D37 -3.11094 -0.00060 0.00000 0.02212 0.02209 -3.08885 D38 0.03552 -0.00073 0.00000 0.02087 0.02085 0.05637 D39 -0.05258 0.00071 0.00000 -0.02888 -0.02886 -0.08144 D40 3.09388 0.00058 0.00000 -0.03013 -0.03010 3.06378 D41 -0.09265 -0.00005 0.00000 -0.02085 -0.02085 -0.11350 D42 3.04940 -0.00005 0.00000 -0.02151 -0.02151 3.02789 D43 3.04419 0.00008 0.00000 -0.01964 -0.01964 3.02455 D44 -0.09695 0.00008 0.00000 -0.02030 -0.02030 -0.11724 D45 3.13511 0.00001 0.00000 -0.00205 -0.00205 3.13306 D46 -0.01500 0.00002 0.00000 -0.00370 -0.00370 -0.01870 D47 -0.00694 0.00001 0.00000 -0.00140 -0.00140 -0.00834 D48 3.12613 0.00002 0.00000 -0.00305 -0.00305 3.12309 D49 -3.13507 -0.00002 0.00000 0.00189 0.00189 -3.13318 D50 0.00409 -0.00002 0.00000 0.00100 0.00100 0.00510 D51 0.00695 -0.00002 0.00000 0.00127 0.00127 0.00822 D52 -3.13706 -0.00002 0.00000 0.00038 0.00038 -3.13668 D53 0.00269 0.00000 0.00000 0.00060 0.00060 0.00329 D54 3.14023 0.00000 0.00000 -0.00019 -0.00019 3.14004 D55 -3.13043 -0.00001 0.00000 0.00224 0.00224 -3.12820 D56 0.00711 -0.00001 0.00000 0.00145 0.00145 0.00855 D57 0.00177 0.00000 0.00000 0.00038 0.00038 0.00215 D58 3.13967 0.00000 0.00000 -0.00034 -0.00034 3.13933 D59 -3.13575 0.00000 0.00000 0.00117 0.00117 -3.13458 D60 0.00214 0.00000 0.00000 0.00045 0.00045 0.00260 D61 -0.00178 0.00000 0.00000 -0.00051 -0.00051 -0.00228 D62 3.13852 0.00001 0.00000 -0.00065 -0.00065 3.13787 D63 -3.13967 -0.00001 0.00000 0.00021 0.00021 -3.13946 D64 0.00063 0.00000 0.00000 0.00007 0.00007 0.00070 D65 -0.00269 0.00001 0.00000 -0.00034 -0.00034 -0.00302 D66 3.14135 0.00001 0.00000 0.00056 0.00056 -3.14128 D67 3.14020 0.00000 0.00000 -0.00020 -0.00020 3.14000 D68 0.00104 0.00000 0.00000 0.00070 0.00070 0.00175 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.081159 0.001800 NO RMS Displacement 0.025672 0.001200 NO Predicted change in Energy=-8.921814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391543 0.875494 -0.040071 2 6 0 2.267417 1.010155 1.341940 3 6 0 1.363080 0.221334 2.074579 4 6 0 0.589709 -0.719538 1.368868 5 6 0 0.712120 -0.855186 -0.010768 6 6 0 1.612645 -0.058042 -0.724027 7 1 0 1.707069 -0.168233 -1.800901 8 1 0 0.105082 -1.589953 -0.533433 9 1 0 -0.107771 -1.357513 1.904156 10 6 0 1.272005 0.418154 3.529493 11 6 0 0.401704 -0.151862 4.380019 12 6 0 0.335093 0.146892 5.826470 13 6 0 1.129670 -0.416504 6.752226 14 6 0 1.085921 -0.220036 8.209363 15 6 0 0.251306 0.721738 8.840219 16 6 0 0.244923 0.856705 10.225312 17 6 0 1.074331 0.058066 11.018778 18 6 0 1.912693 -0.876033 10.410017 19 6 0 1.917665 -1.010000 9.022431 20 1 0 2.573594 -1.740523 8.554154 21 1 0 2.564989 -1.500806 11.014585 22 1 0 1.068128 0.167781 12.099827 23 1 0 -0.407110 1.591978 10.689840 24 1 0 -0.391674 1.360876 8.241847 25 1 0 1.904930 -1.098915 6.403975 26 1 0 -0.498491 0.778054 6.141961 27 1 0 -0.394453 -0.790821 3.991756 28 1 0 2.006978 1.106875 3.946122 29 1 0 2.877736 1.740287 1.868811 30 1 0 3.097846 1.499576 -0.581351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394093 0.000000 3 C 2.440780 1.405996 0.000000 4 C 2.788520 2.409827 1.407612 0.000000 5 C 2.411758 2.779976 2.435429 1.391682 0.000000 6 C 1.394979 2.416193 2.823567 2.421608 1.398257 7 H 2.158331 3.402945 3.910171 3.405857 2.160186 8 H 3.398491 3.866947 3.415414 2.147379 1.086995 9 H 3.874650 3.400508 2.164533 1.086289 2.142776 10 C 3.768861 2.475217 1.470988 2.535384 3.803724 11 C 4.955009 3.749812 2.525583 3.069956 4.457581 12 C 6.259086 4.958841 3.890885 4.548159 5.934615 13 C 7.028292 5.709730 4.726701 5.418850 6.790057 14 C 8.423658 7.076073 6.156883 6.876635 8.253103 15 C 9.135853 7.769947 6.874614 7.616618 9.002167 16 C 10.487441 9.111988 8.251571 9.002223 10.388752 17 C 11.166977 9.796485 8.950348 9.693312 11.073216 18 C 10.606672 9.268956 8.425308 9.138772 10.489736 19 C 9.268689 7.949421 7.077880 7.773343 9.114603 20 H 8.985399 7.725024 6.877435 7.523732 8.809472 21 H 11.308506 9.997677 9.183358 9.876840 11.198587 22 H 12.232310 10.857256 10.029729 10.778205 12.158936 23 H 11.112012 9.740372 8.901402 9.654910 11.033780 24 H 8.750547 7.402871 6.512520 7.247695 8.615971 25 H 6.757279 5.495795 4.558544 5.217858 6.529252 26 H 6.824904 5.544756 4.507658 5.119510 6.479902 27 H 5.176293 4.165404 2.790868 2.802356 4.153173 28 H 4.011380 2.618959 2.168286 3.462179 4.602535 29 H 2.151297 1.087739 2.154934 3.396432 3.867711 30 H 1.086888 2.151324 3.420129 3.875381 3.400318 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157736 2.488800 0.000000 9 H 3.399383 4.293656 2.457881 0.000000 10 C 4.293627 5.380170 4.679912 2.774617 0.000000 11 C 5.246567 6.317279 5.128167 2.800545 1.343777 12 C 6.677061 7.756185 6.596811 4.224205 2.495494 13 C 7.500408 8.576189 7.450342 5.091222 3.332105 14 C 8.950371 10.029651 8.903663 6.517238 4.726849 15 C 9.692064 10.777046 9.655602 7.249909 5.416438 16 C 11.072283 12.158049 11.034324 8.617934 6.788315 17 C 11.755711 12.837279 11.709355 9.299331 7.500542 18 C 11.168083 12.233142 11.114686 8.755785 7.030435 19 C 9.797587 10.858058 9.743528 7.408980 5.712168 20 H 9.478334 10.509525 9.418093 7.180452 5.621498 21 H 11.865224 12.913112 11.807448 9.495478 7.834591 22 H 12.837396 13.919461 12.791261 10.375980 8.576414 23 H 11.708046 12.790102 11.676853 9.272397 7.447675 24 H 9.296103 10.373027 9.271446 6.901925 5.085552 25 H 7.209526 8.259861 7.183886 4.936214 3.311305 26 H 7.231718 8.297530 7.108632 4.761544 3.176346 27 H 5.177260 6.193455 4.622282 2.182064 2.110068 28 H 4.829371 5.894414 5.563858 3.836014 1.090001 29 H 3.399596 4.298801 4.954684 4.302426 2.661630 30 H 2.156932 2.490613 4.301643 4.961521 4.626252 11 12 13 14 15 11 C 0.000000 12 C 1.478483 0.000000 13 C 2.495464 1.343797 0.000000 14 C 3.890589 2.525185 1.470973 0.000000 15 C 4.547437 3.069226 2.535119 1.407658 0.000000 16 C 5.933738 4.456655 3.803441 2.435302 1.391668 17 C 6.676049 5.245420 4.293221 2.823169 2.421560 18 C 6.258466 4.954200 3.768783 2.440647 2.788790 19 C 4.958481 3.749280 2.475278 1.406030 2.410160 20 H 4.966322 4.001685 2.661745 2.154978 3.396702 21 H 7.107526 5.882506 4.626398 3.420129 3.875655 22 H 7.755110 6.316073 5.379778 3.909786 3.405747 23 H 6.596136 5.127525 4.679797 3.415451 2.147540 24 H 4.222742 2.799285 2.773543 2.164169 1.086264 25 H 2.693139 2.085649 1.089950 2.168555 3.461868 26 H 2.186215 1.092137 2.109573 2.789390 2.801064 27 H 1.092191 2.185799 3.175414 4.506164 5.119807 28 H 2.085568 2.693042 3.311280 4.558977 5.213722 29 H 4.002140 4.966589 5.617404 6.874305 7.519049 30 H 5.883164 7.107934 7.831120 9.180500 9.872882 16 17 18 19 20 16 C 0.000000 17 C 1.398331 0.000000 18 C 2.412043 1.394984 0.000000 19 C 2.780212 2.416067 1.394047 0.000000 20 H 3.867954 3.399571 2.151362 1.087745 0.000000 21 H 3.400517 2.156886 1.086892 2.151418 2.472096 22 H 2.160113 1.086620 2.158308 3.402830 4.298819 23 H 1.086996 2.157720 3.398657 3.867186 4.954929 24 H 2.143263 3.399681 3.874898 3.400502 4.302212 25 H 4.602465 4.829586 4.012245 2.619996 2.341376 26 H 4.151217 5.174504 5.173597 4.163178 4.647538 27 H 6.479225 7.228898 6.820869 5.540904 5.525098 28 H 6.526534 7.210568 6.761860 5.500732 5.446346 29 H 8.805881 9.476499 8.984912 7.723995 7.543364 30 H 11.195375 11.863202 11.307444 9.996171 9.707241 21 22 23 24 25 21 H 0.000000 22 H 2.490487 0.000000 23 H 4.301644 2.488519 0.000000 24 H 4.961770 4.294008 2.458926 0.000000 25 H 4.674925 5.894700 5.563729 3.834415 0.000000 26 H 6.190361 6.190549 4.621042 2.181883 3.060734 27 H 7.653920 8.294508 7.109305 4.763726 3.346772 28 H 7.554770 8.261128 7.179198 4.926592 3.304083 29 H 9.708124 10.508147 9.413967 7.172767 5.438302 30 H 11.989661 12.911457 11.803941 9.489195 7.547846 26 27 28 29 30 26 H 0.000000 27 H 2.663752 0.000000 28 H 3.347717 3.061079 0.000000 29 H 5.530336 4.649798 2.339797 0.000000 30 H 7.658797 6.193172 4.673566 2.471777 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3977250 0.1449450 0.1445947 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7991103893 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003581 -0.000938 0.000055 Rot= 1.000000 0.000059 0.000014 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102888227 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003316 0.000014204 0.000040883 2 6 0.000013145 0.000007725 -0.000035266 3 6 -0.000006237 -0.000006483 0.000086678 4 6 -0.000012004 -0.000009242 -0.000031450 5 6 -0.000005231 -0.000000654 0.000025580 6 6 0.000001213 -0.000007964 -0.000024772 7 1 -0.000004619 0.000002154 -0.000000406 8 1 -0.000000615 0.000001602 -0.000004256 9 1 -0.000006840 0.000006604 0.000026693 10 6 0.003150970 -0.003389948 0.000701585 11 6 -0.003179526 0.006960536 -0.001413906 12 6 -0.003230884 -0.006994915 0.001147404 13 6 0.003162471 0.003424602 -0.000460360 14 6 0.000010241 -0.000000352 -0.000024983 15 6 -0.000009239 0.000017190 0.000003323 16 6 -0.000001592 -0.000006627 0.000001753 17 6 0.000001014 0.000004527 0.000007809 18 6 0.000002137 -0.000000256 -0.000012831 19 6 0.000008878 -0.000010993 0.000004348 20 1 0.000000027 0.000003798 -0.000004899 21 1 -0.000007489 -0.000001174 0.000008406 22 1 0.000005962 -0.000004074 -0.000000094 23 1 0.000004609 0.000001222 -0.000000920 24 1 0.000000727 -0.000009042 -0.000013787 25 1 -0.000009407 -0.000019916 0.000005286 26 1 0.000047849 0.000021273 0.000042165 27 1 0.000064723 -0.000014877 -0.000060727 28 1 -0.000003386 0.000013836 -0.000009752 29 1 -0.000000256 0.000000949 0.000003563 30 1 0.000000045 -0.000003706 -0.000007065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006994915 RMS 0.001354520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004824494 RMS 0.000568053 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.34D-05 DEPred=-8.92D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.1345D+00 4.6676D-01 Trust test= 9.34D-01 RLast= 1.56D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00098 0.00928 0.01722 0.01816 Eigenvalues --- 0.01964 0.02028 0.02061 0.02085 0.02100 Eigenvalues --- 0.02147 0.02159 0.02172 0.02231 0.02337 Eigenvalues --- 0.02366 0.02480 0.02535 0.02572 0.02607 Eigenvalues --- 0.02659 0.02721 0.02770 0.02856 0.02916 Eigenvalues --- 0.03009 0.11877 0.11935 0.12016 0.12361 Eigenvalues --- 0.13028 0.13199 0.13674 0.13934 0.14601 Eigenvalues --- 0.14710 0.15431 0.15828 0.15931 0.15997 Eigenvalues --- 0.16242 0.16645 0.18681 0.20572 0.20725 Eigenvalues --- 0.21627 0.22013 0.22234 0.22677 0.22976 Eigenvalues --- 0.23672 0.25025 0.32760 0.33755 0.34222 Eigenvalues --- 0.34787 0.34832 0.34984 0.35081 0.35105 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35228 Eigenvalues --- 0.35325 0.35377 0.35432 0.35712 0.36728 Eigenvalues --- 0.38583 0.41816 0.41967 0.42290 0.42972 Eigenvalues --- 0.44865 0.45624 0.46514 0.47773 0.48818 Eigenvalues --- 0.48976 0.57674 0.600251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.05024855D-07 EMin= 3.50823315D-04 Quartic linear search produced a step of -0.05108. Iteration 1 RMS(Cart)= 0.00757787 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 -0.00002 0.00000 -0.00005 -0.00004 2.63441 R2 2.63613 0.00002 0.00000 0.00003 0.00003 2.63616 R3 2.05392 0.00000 0.00000 0.00000 0.00001 2.05393 R4 2.65695 0.00002 0.00000 0.00005 0.00005 2.65700 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66000 0.00000 0.00000 0.00002 0.00003 2.66003 R7 2.77977 -0.00008 0.00002 -0.00017 -0.00015 2.77961 R8 2.62990 -0.00001 0.00000 -0.00003 -0.00004 2.62986 R9 2.05279 0.00001 0.00000 0.00002 0.00002 2.05281 R10 2.64232 0.00001 0.00001 0.00002 0.00002 2.64235 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53937 0.00011 -0.00003 0.00022 0.00019 2.53956 R14 2.05980 0.00000 0.00001 0.00000 0.00000 2.05981 R15 2.79393 -0.00003 0.00019 -0.00027 -0.00009 2.79384 R16 2.06394 -0.00002 -0.00001 -0.00005 -0.00006 2.06388 R17 2.53941 0.00010 -0.00004 0.00020 0.00016 2.53957 R18 2.06384 -0.00001 0.00000 -0.00004 -0.00004 2.06380 R19 2.77974 -0.00003 0.00003 -0.00011 -0.00008 2.77965 R20 2.05971 0.00000 0.00001 0.00001 0.00002 2.05972 R21 2.66009 0.00000 0.00000 0.00003 0.00003 2.66012 R22 2.65701 0.00000 0.00000 0.00002 0.00002 2.65703 R23 2.62987 0.00000 0.00000 -0.00001 -0.00001 2.62986 R24 2.05274 0.00000 0.00000 -0.00001 -0.00001 2.05274 R25 2.64246 0.00000 0.00000 0.00002 0.00002 2.64248 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63614 0.00000 0.00000 -0.00001 -0.00001 2.63613 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63437 0.00000 0.00001 -0.00001 -0.00001 2.63436 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 -0.00001 0.00000 2.05554 A1 2.09552 0.00000 0.00000 0.00003 0.00002 2.09555 A2 2.08989 0.00001 0.00000 0.00003 0.00003 2.08992 A3 2.09778 -0.00001 0.00000 -0.00006 -0.00006 2.09772 A4 2.11723 -0.00001 0.00001 -0.00001 -0.00001 2.11722 A5 2.08869 0.00001 0.00000 0.00003 0.00003 2.08872 A6 2.07726 0.00000 0.00000 -0.00002 -0.00003 2.07723 A7 2.05686 0.00001 0.00000 -0.00001 -0.00002 2.05684 A8 2.07161 0.00004 -0.00002 0.00012 0.00011 2.07172 A9 2.15471 -0.00005 0.00002 -0.00011 -0.00009 2.15462 A10 2.11045 0.00000 0.00000 0.00002 0.00002 2.11047 A11 2.09241 -0.00002 0.00001 -0.00013 -0.00012 2.09229 A12 2.08029 0.00002 -0.00001 0.00011 0.00010 2.08039 A13 2.10223 0.00000 0.00000 0.00000 0.00001 2.10224 A14 2.08683 0.00001 0.00000 0.00004 0.00004 2.08687 A15 2.09411 0.00000 0.00000 -0.00004 -0.00004 2.09407 A16 2.08405 0.00000 0.00000 -0.00002 -0.00002 2.08403 A17 2.10047 0.00000 0.00000 0.00003 0.00003 2.10050 A18 2.09866 0.00000 0.00000 -0.00001 -0.00001 2.09865 A19 2.22605 -0.00009 0.00003 -0.00042 -0.00039 2.22566 A20 2.00517 0.00003 -0.00005 0.00017 0.00012 2.00530 A21 2.05195 0.00005 0.00002 0.00025 0.00027 2.05222 A22 2.16843 0.00013 -0.00002 0.00020 0.00020 2.16863 A23 2.08894 0.00015 0.00015 -0.00085 -0.00069 2.08825 A24 2.01879 -0.00002 0.00009 0.00066 0.00077 2.01956 A25 2.16836 0.00011 0.00001 -0.00011 -0.00008 2.16828 A26 2.01948 -0.00004 0.00006 0.00055 0.00063 2.02011 A27 2.08816 0.00020 0.00016 -0.00041 -0.00024 2.08793 A28 2.22540 -0.00004 0.00003 0.00013 0.00016 2.22556 A29 2.05212 0.00002 0.00003 -0.00006 -0.00003 2.05209 A30 2.00566 0.00001 -0.00006 -0.00007 -0.00013 2.00553 A31 2.15428 -0.00003 0.00002 0.00010 0.00011 2.15440 A32 2.07168 0.00002 -0.00002 -0.00008 -0.00010 2.07158 A33 2.05723 0.00001 0.00000 -0.00001 -0.00001 2.05721 A34 2.11022 0.00000 0.00000 0.00000 0.00000 2.11023 A35 2.09178 -0.00001 0.00001 0.00000 0.00001 2.09179 A36 2.08114 0.00002 -0.00001 0.00001 0.00000 2.08114 A37 2.10209 0.00000 0.00000 0.00001 0.00001 2.10210 A38 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08710 A39 2.09397 0.00000 0.00000 0.00001 0.00001 2.09398 A40 2.08436 0.00000 0.00000 -0.00001 -0.00001 2.08435 A41 2.09841 0.00001 0.00000 0.00005 0.00006 2.09847 A42 2.10041 -0.00001 0.00000 -0.00004 -0.00005 2.10036 A43 2.09539 0.00000 0.00000 0.00001 0.00001 2.09540 A44 2.09769 -0.00001 0.00000 -0.00007 -0.00008 2.09762 A45 2.09010 0.00001 0.00000 0.00006 0.00007 2.09017 A46 2.11705 -0.00001 0.00000 0.00001 0.00001 2.11706 A47 2.07727 0.00000 0.00000 -0.00004 -0.00004 2.07723 A48 2.08886 0.00001 0.00000 0.00004 0.00003 2.08889 D1 -0.00278 0.00000 0.00003 0.00007 0.00010 -0.00267 D2 -3.14133 0.00000 -0.00001 -0.00002 -0.00003 -3.14136 D3 3.14003 0.00000 0.00002 0.00009 0.00011 3.14013 D4 0.00148 0.00000 -0.00002 0.00000 -0.00003 0.00145 D5 -0.00212 0.00000 0.00003 0.00009 0.00012 -0.00200 D6 -3.13946 0.00000 -0.00003 -0.00006 -0.00008 -3.13955 D7 3.13826 0.00000 0.00004 0.00008 0.00011 3.13837 D8 0.00091 0.00000 -0.00001 -0.00007 -0.00009 0.00082 D9 0.00763 0.00000 -0.00009 -0.00026 -0.00035 0.00728 D10 -3.13385 0.00000 -0.00008 -0.00023 -0.00031 -3.13416 D11 -3.13698 0.00000 -0.00005 -0.00017 -0.00022 -3.13720 D12 0.00472 0.00000 -0.00004 -0.00014 -0.00018 0.00454 D13 -0.00779 0.00000 0.00009 0.00029 0.00038 -0.00741 D14 3.12431 0.00000 0.00020 0.00046 0.00067 3.12498 D15 3.13368 0.00000 0.00008 0.00026 0.00034 3.13403 D16 -0.01740 0.00000 0.00019 0.00044 0.00063 -0.01677 D17 3.03801 0.00000 0.00140 0.00200 0.00340 3.04141 D18 -0.10800 0.00000 0.00134 0.00200 0.00333 -0.10466 D19 -0.10347 0.00000 0.00141 0.00203 0.00343 -0.10003 D20 3.03371 0.00000 0.00135 0.00202 0.00337 3.03708 D21 0.00314 0.00000 -0.00004 -0.00013 -0.00017 0.00297 D22 3.13998 0.00000 0.00002 0.00001 0.00003 3.14001 D23 -3.12903 0.00000 -0.00015 -0.00030 -0.00045 -3.12948 D24 0.00781 0.00000 -0.00009 -0.00016 -0.00026 0.00756 D25 0.00193 0.00000 -0.00002 -0.00006 -0.00009 0.00185 D26 3.13929 0.00000 0.00003 0.00008 0.00012 3.13940 D27 -3.13489 0.00000 -0.00008 -0.00021 -0.00029 -3.13517 D28 0.00247 0.00000 -0.00003 -0.00006 -0.00008 0.00238 D29 -3.09006 -0.00124 -0.00102 -0.00041 -0.00143 -3.09148 D30 -0.08122 0.00123 0.00153 -0.00021 0.00132 -0.07990 D31 0.05606 -0.00124 -0.00096 -0.00040 -0.00136 0.05469 D32 3.06489 0.00123 0.00159 -0.00021 0.00138 3.06627 D33 -1.44513 0.00482 0.00000 0.00000 0.00000 -1.44513 D34 1.82587 0.00243 -0.00251 -0.00027 -0.00278 1.82309 D35 1.82439 0.00243 -0.00246 -0.00009 -0.00254 1.82185 D36 -1.18779 0.00004 -0.00497 -0.00035 -0.00533 -1.19311 D37 -3.08885 -0.00125 -0.00113 -0.00021 -0.00134 -3.09018 D38 0.05637 -0.00125 -0.00106 0.00036 -0.00071 0.05567 D39 -0.08144 0.00122 0.00147 0.00014 0.00161 -0.07984 D40 3.06378 0.00122 0.00154 0.00070 0.00224 3.06601 D41 -0.11350 0.00000 0.00106 0.01009 0.01116 -0.10234 D42 3.02789 0.00001 0.00110 0.00993 0.01103 3.03892 D43 3.02455 0.00000 0.00100 0.00954 0.01054 3.03509 D44 -0.11724 0.00001 0.00104 0.00937 0.01041 -0.10683 D45 3.13306 0.00000 0.00010 0.00060 0.00070 3.13376 D46 -0.01870 0.00000 0.00019 0.00140 0.00159 -0.01711 D47 -0.00834 0.00000 0.00007 0.00076 0.00083 -0.00750 D48 3.12309 0.00000 0.00016 0.00157 0.00172 3.12481 D49 -3.13318 0.00000 -0.00010 -0.00061 -0.00071 -3.13389 D50 0.00510 0.00000 -0.00005 -0.00028 -0.00033 0.00476 D51 0.00822 0.00000 -0.00006 -0.00076 -0.00083 0.00740 D52 -3.13668 0.00000 -0.00002 -0.00044 -0.00046 -3.13714 D53 0.00329 0.00000 -0.00003 -0.00027 -0.00030 0.00299 D54 3.14004 0.00000 0.00001 0.00003 0.00004 3.14007 D55 -3.12820 0.00000 -0.00011 -0.00107 -0.00119 -3.12938 D56 0.00855 0.00000 -0.00007 -0.00077 -0.00085 0.00770 D57 0.00215 0.00000 -0.00002 -0.00024 -0.00026 0.00189 D58 3.13933 0.00000 0.00002 0.00016 0.00017 3.13950 D59 -3.13458 0.00000 -0.00006 -0.00054 -0.00060 -3.13518 D60 0.00260 0.00000 -0.00002 -0.00014 -0.00017 0.00243 D61 -0.00228 0.00000 0.00003 0.00024 0.00027 -0.00202 D62 3.13787 0.00000 0.00003 0.00039 0.00043 3.13830 D63 -3.13946 0.00000 -0.00001 -0.00016 -0.00017 -3.13963 D64 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D65 -0.00302 0.00000 0.00002 0.00027 0.00029 -0.00273 D66 -3.14128 0.00000 -0.00003 -0.00006 -0.00008 -3.14136 D67 3.14000 0.00000 0.00001 0.00012 0.00013 3.14013 D68 0.00175 0.00000 -0.00004 -0.00021 -0.00024 0.00150 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.027264 0.001800 NO RMS Displacement 0.007580 0.001200 NO Predicted change in Energy=-5.738029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397420 0.869659 -0.038945 2 6 0 2.272577 1.005704 1.342843 3 6 0 1.363281 0.222069 2.074959 4 6 0 0.585355 -0.714752 1.368837 5 6 0 0.708512 -0.851795 -0.010575 6 6 0 1.614200 -0.060002 -0.723280 7 1 0 1.709097 -0.171209 -1.800005 8 1 0 0.097879 -1.583337 -0.533581 9 1 0 -0.116501 -1.348252 1.903743 10 6 0 1.271917 0.419732 3.529658 11 6 0 0.399720 -0.148367 4.379680 12 6 0 0.333506 0.149343 5.826318 13 6 0 1.126235 -0.417243 6.751837 14 6 0 1.083849 -0.220928 8.208991 15 6 0 0.243728 0.714855 8.841484 16 6 0 0.239725 0.850404 10.226526 17 6 0 1.076786 0.058123 11.018348 18 6 0 1.920149 -0.870406 10.407990 19 6 0 1.922744 -1.004971 9.020460 20 1 0 2.582653 -1.731071 8.550905 21 1 0 2.578073 -1.490432 11.011344 22 1 0 1.072328 0.168135 12.099373 23 1 0 -0.416697 1.580957 10.692316 24 1 0 -0.406102 1.348301 8.244466 25 1 0 1.899150 -1.102123 6.403193 26 1 0 -0.496557 0.784835 6.142330 27 1 0 -0.396420 -0.786636 3.990339 28 1 0 2.008122 1.107031 3.946465 29 1 0 2.886296 1.732766 1.870015 30 1 0 3.107656 1.489609 -0.579835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394071 0.000000 3 C 2.440780 1.406022 0.000000 4 C 2.788510 2.409847 1.407625 0.000000 5 C 2.411767 2.779990 2.435438 1.391663 0.000000 6 C 1.394997 2.416206 2.823590 2.421605 1.398269 7 H 2.158362 3.402959 3.910192 3.405847 2.160192 8 H 3.398491 3.866964 3.415437 2.147386 1.086996 9 H 3.874657 3.400502 2.164481 1.086301 2.142832 10 C 3.768836 2.475247 1.470908 2.535265 3.803611 11 C 4.954941 3.749914 2.525354 3.069272 4.456961 12 C 6.259386 4.959325 3.890813 4.547442 5.933989 13 C 7.027571 5.709299 4.726320 5.418279 6.789222 14 C 8.422785 7.075429 6.156353 6.876050 8.252281 15 C 9.139168 7.773702 6.876199 7.615835 9.001632 16 C 10.489801 9.114628 8.252590 9.001546 10.388238 17 C 11.165411 9.795061 8.949478 9.692879 11.072520 18 C 10.601607 9.263956 8.422767 9.138500 10.488799 19 C 9.263497 7.944243 7.075211 7.773041 9.113584 20 H 8.976839 7.716362 6.873099 7.523576 8.808204 21 H 11.300954 9.990192 9.179725 9.876768 11.197581 22 H 12.230568 10.855647 10.028781 10.777803 12.158267 23 H 11.116887 9.745551 8.903581 9.654101 11.033415 24 H 8.758067 7.411146 6.516282 7.246616 8.615595 25 H 6.755542 5.494500 4.557878 5.217361 6.528147 26 H 6.825721 5.545446 4.507684 5.119134 6.479891 27 H 5.175325 4.164765 2.789752 2.800237 4.151196 28 H 4.011408 2.618979 2.168298 3.462272 4.602625 29 H 2.151298 1.087741 2.154944 3.396447 3.867728 30 H 1.086892 2.151327 3.420151 3.875375 3.400312 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157722 2.488766 0.000000 9 H 3.399436 4.293715 2.458002 0.000000 10 C 4.293575 5.380116 4.679804 2.774361 0.000000 11 C 5.246234 6.316922 5.127415 2.799370 1.343876 12 C 6.676918 7.756018 6.595910 4.222783 2.495671 13 C 7.499540 8.575212 7.449470 5.090696 3.332294 14 C 8.949449 10.028630 8.902857 6.516737 4.726730 15 C 9.693467 10.778391 9.653746 7.246961 5.418465 16 C 11.073223 12.158956 11.032821 8.615667 6.789620 17 C 11.754513 12.835988 11.708959 9.299347 7.499954 18 C 11.164924 12.229823 11.115166 8.757768 7.028236 19 C 9.794316 10.854642 9.743938 7.411074 5.709838 20 H 9.473165 10.504171 9.419332 7.184479 5.617552 21 H 11.860715 12.908374 11.808695 9.498913 7.831372 22 H 12.836124 13.918094 12.790963 10.376108 8.575730 23 H 11.710385 12.792466 11.674687 9.268733 7.450069 24 H 9.299752 10.376626 9.268366 6.896379 5.089931 25 H 7.207901 8.258038 7.182965 4.936445 3.311596 26 H 7.232264 8.298170 7.108402 4.760265 3.175981 27 H 5.175789 6.191933 4.620056 2.178911 2.109716 28 H 4.829457 5.894509 5.563985 3.836034 1.090003 29 H 3.399621 4.298833 4.954703 4.302395 2.661709 30 H 2.156914 2.490602 4.301615 4.961532 4.626284 11 12 13 14 15 11 C 0.000000 12 C 1.478437 0.000000 13 C 2.495445 1.343884 0.000000 14 C 3.890620 2.525321 1.470930 0.000000 15 C 4.547217 3.069054 2.535171 1.407673 0.000000 16 C 5.933696 4.456693 3.803458 2.435312 1.391665 17 C 6.676298 5.245756 4.293196 2.823190 2.421573 18 C 6.258879 4.954699 3.768701 2.440659 2.788796 19 C 4.958851 3.749754 2.475176 1.406040 2.410172 20 H 4.966816 4.002248 2.661567 2.154959 3.396699 21 H 7.108117 5.883149 4.626334 3.420165 3.875662 22 H 7.755400 6.316441 5.379751 3.909805 3.405778 23 H 6.595944 5.127403 4.679831 3.415455 2.147527 24 H 4.222077 2.798563 2.773652 2.164184 1.086261 25 H 2.693055 2.085712 1.089959 2.168439 3.462239 26 H 2.186576 1.092116 2.109489 2.789324 2.799706 27 H 1.092160 2.186246 3.175028 4.506468 5.118386 28 H 2.085823 2.693576 3.312288 4.559264 5.218055 29 H 4.002517 4.967525 5.617165 6.873744 7.524672 30 H 5.883254 7.108517 7.830423 9.179608 9.877428 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.412041 1.394979 0.000000 19 C 2.780210 2.416065 1.394043 0.000000 20 H 3.867950 3.399577 2.151377 1.087742 0.000000 21 H 3.400489 2.156835 1.086891 2.151453 2.472183 22 H 2.160156 1.086618 2.158274 3.402806 4.298801 23 H 1.086995 2.157733 3.398658 3.867184 4.954924 24 H 2.143258 3.399696 3.874912 3.400526 4.302219 25 H 4.602600 4.829296 4.011549 2.619175 2.339960 26 H 4.150550 5.174849 5.174567 4.164138 4.648929 27 H 6.478782 7.230274 6.823471 5.543312 5.528616 28 H 6.529338 7.209654 6.757907 5.496659 5.439280 29 H 8.809891 9.474742 8.978138 7.717026 7.531577 30 H 11.198707 11.861341 11.300979 9.989625 9.696330 21 22 23 24 25 21 H 0.000000 22 H 2.490366 0.000000 23 H 4.301612 2.488588 0.000000 24 H 4.961786 4.294049 2.458905 0.000000 25 H 4.674053 5.894375 5.564049 3.835238 0.000000 26 H 6.191727 6.190968 4.619801 2.178222 3.060731 27 H 7.657509 8.296098 7.107912 4.759795 3.345301 28 H 7.548786 8.259972 7.184070 4.935534 3.305715 29 H 9.697830 10.506108 9.421561 7.184798 5.436981 30 H 11.979838 12.909344 11.810622 9.499197 7.545876 26 27 28 29 30 26 H 0.000000 27 H 2.666574 0.000000 28 H 3.346498 3.061001 0.000000 29 H 5.531270 4.649665 2.339739 0.000000 30 H 7.659932 6.192441 4.673621 2.471819 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958556 0.1450179 0.1445732 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8145118309 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000213 -0.000099 -0.000065 Rot= 1.000000 -0.000002 0.000020 -0.000032 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102888635 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000171 0.000003557 0.000003981 2 6 -0.000003324 -0.000004508 0.000000048 3 6 0.000002234 0.000008576 0.000014603 4 6 0.000001019 -0.000004539 -0.000016618 5 6 -0.000006805 0.000001076 0.000010377 6 6 0.000001944 0.000002463 -0.000005690 7 1 -0.000001199 0.000001927 -0.000000207 8 1 -0.000001450 0.000000116 -0.000000040 9 1 0.000001192 -0.000002176 -0.000004610 10 6 0.003016520 -0.003392476 0.000828296 11 6 -0.002992623 0.006868133 -0.001536128 12 6 -0.003106992 -0.006875143 0.001264123 13 6 0.003073286 0.003397762 -0.000563507 14 6 0.000004638 -0.000003140 -0.000004868 15 6 0.000002889 0.000003829 0.000018967 16 6 -0.000002922 0.000000186 -0.000011515 17 6 0.000005625 -0.000008457 0.000002149 18 6 -0.000002309 0.000002657 0.000002491 19 6 -0.000001340 -0.000001188 -0.000003557 20 1 -0.000000585 -0.000000643 -0.000002129 21 1 -0.000000917 -0.000001701 0.000001331 22 1 0.000001513 0.000000913 -0.000000221 23 1 0.000002427 0.000000023 0.000000655 24 1 0.000002875 0.000001917 0.000009589 25 1 0.000000388 0.000001850 0.000003683 26 1 0.000003273 -0.000003588 -0.000012100 27 1 0.000000964 0.000003284 0.000004898 28 1 -0.000000228 -0.000000119 -0.000002747 29 1 0.000000660 0.000000811 0.000001009 30 1 -0.000000925 -0.000001403 -0.000002264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006875143 RMS 0.001331705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004763194 RMS 0.000560282 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.08D-07 DEPred=-5.74D-07 R= 7.11D-01 Trust test= 7.11D-01 RLast= 2.42D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00051 0.00107 0.00818 0.01723 0.01815 Eigenvalues --- 0.01964 0.02027 0.02061 0.02085 0.02099 Eigenvalues --- 0.02147 0.02158 0.02172 0.02232 0.02338 Eigenvalues --- 0.02365 0.02480 0.02532 0.02572 0.02606 Eigenvalues --- 0.02657 0.02721 0.02770 0.02855 0.02916 Eigenvalues --- 0.02936 0.11523 0.11930 0.11972 0.12363 Eigenvalues --- 0.12956 0.13200 0.13650 0.13939 0.14583 Eigenvalues --- 0.14704 0.15409 0.15806 0.15903 0.15999 Eigenvalues --- 0.16187 0.16656 0.18958 0.20555 0.20813 Eigenvalues --- 0.21874 0.22063 0.22234 0.22732 0.22977 Eigenvalues --- 0.23856 0.24969 0.32829 0.33808 0.34095 Eigenvalues --- 0.34777 0.34854 0.34988 0.35080 0.35106 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35229 Eigenvalues --- 0.35316 0.35347 0.35408 0.35750 0.36857 Eigenvalues --- 0.38502 0.41809 0.42121 0.42316 0.42882 Eigenvalues --- 0.44859 0.45621 0.46516 0.47768 0.48796 Eigenvalues --- 0.48981 0.57665 0.595721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.47321200D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77610 0.22390 Iteration 1 RMS(Cart)= 0.00762340 RMS(Int)= 0.00001598 Iteration 2 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00000 0.00001 -0.00001 0.00000 2.63441 R2 2.63616 0.00000 -0.00001 0.00002 0.00001 2.63617 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65700 0.00000 -0.00001 0.00001 0.00000 2.65700 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66003 0.00001 -0.00001 0.00004 0.00003 2.66006 R7 2.77961 0.00000 0.00003 -0.00009 -0.00005 2.77956 R8 2.62986 -0.00001 0.00001 -0.00003 -0.00003 2.62984 R9 2.05281 0.00000 0.00000 0.00001 0.00000 2.05281 R10 2.64235 0.00000 -0.00001 0.00002 0.00002 2.64236 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53956 0.00000 -0.00004 0.00009 0.00005 2.53960 R14 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R15 2.79384 -0.00001 0.00002 -0.00011 -0.00009 2.79375 R16 2.06388 0.00000 0.00001 -0.00004 -0.00003 2.06386 R17 2.53957 0.00000 -0.00004 0.00008 0.00004 2.53962 R18 2.06380 -0.00001 0.00001 -0.00003 -0.00002 2.06378 R19 2.77965 0.00001 0.00002 -0.00002 0.00000 2.77966 R20 2.05972 0.00000 0.00000 0.00001 0.00000 2.05973 R21 2.66012 0.00001 -0.00001 0.00002 0.00001 2.66013 R22 2.65703 0.00000 0.00000 0.00000 -0.00001 2.65703 R23 2.62986 -0.00001 0.00000 -0.00001 -0.00001 2.62986 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64248 0.00000 0.00000 -0.00001 -0.00001 2.64247 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63613 -0.00001 0.00000 0.00001 0.00001 2.63614 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63436 0.00000 0.00000 0.00001 0.00001 2.63437 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09555 0.00000 -0.00001 0.00001 0.00001 2.09555 A2 2.08992 0.00000 -0.00001 0.00003 0.00002 2.08994 A3 2.09772 0.00000 0.00001 -0.00004 -0.00003 2.09769 A4 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A5 2.08872 0.00000 -0.00001 0.00002 0.00001 2.08873 A6 2.07723 0.00000 0.00001 -0.00002 -0.00001 2.07722 A7 2.05684 -0.00001 0.00000 -0.00002 -0.00001 2.05683 A8 2.07172 -0.00001 -0.00002 0.00000 -0.00002 2.07170 A9 2.15462 0.00002 0.00002 0.00001 0.00003 2.15466 A10 2.11047 0.00000 0.00000 0.00002 0.00001 2.11048 A11 2.09229 0.00000 0.00003 -0.00005 -0.00003 2.09226 A12 2.08039 -0.00001 -0.00002 0.00004 0.00001 2.08041 A13 2.10224 0.00000 0.00000 0.00000 0.00000 2.10223 A14 2.08687 0.00000 -0.00001 0.00002 0.00001 2.08689 A15 2.09407 0.00000 0.00001 -0.00002 -0.00001 2.09406 A16 2.08403 0.00000 0.00001 -0.00001 0.00000 2.08402 A17 2.10050 0.00000 -0.00001 0.00001 0.00000 2.10050 A18 2.09865 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22566 0.00002 0.00009 -0.00006 0.00003 2.22569 A20 2.00530 -0.00001 -0.00003 -0.00001 -0.00004 2.00526 A21 2.05222 -0.00001 -0.00006 0.00008 0.00002 2.05224 A22 2.16863 0.00007 -0.00004 0.00007 0.00003 2.16865 A23 2.08825 0.00026 0.00015 -0.00030 -0.00014 2.08811 A24 2.01956 -0.00008 -0.00017 0.00033 0.00016 2.01972 A25 2.16828 0.00007 0.00002 0.00014 0.00016 2.16843 A26 2.02011 -0.00009 -0.00014 0.00024 0.00010 2.02021 A27 2.08793 0.00027 0.00005 -0.00028 -0.00023 2.08770 A28 2.22556 0.00004 -0.00004 -0.00020 -0.00023 2.22533 A29 2.05209 -0.00001 0.00001 0.00013 0.00014 2.05223 A30 2.00553 -0.00002 0.00003 0.00007 0.00009 2.00562 A31 2.15440 0.00003 -0.00003 -0.00011 -0.00013 2.15426 A32 2.07158 -0.00002 0.00002 0.00010 0.00012 2.07170 A33 2.05721 -0.00001 0.00000 0.00001 0.00001 2.05723 A34 2.11023 0.00000 0.00000 0.00001 0.00001 2.11023 A35 2.09179 0.00001 0.00000 -0.00006 -0.00006 2.09173 A36 2.08114 -0.00001 0.00000 0.00005 0.00005 2.08118 A37 2.10210 0.00000 0.00000 -0.00001 -0.00001 2.10208 A38 2.08710 0.00000 0.00000 0.00001 0.00002 2.08712 A39 2.09398 0.00000 0.00000 0.00000 -0.00001 2.09397 A40 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A41 2.09847 0.00000 -0.00001 0.00001 0.00000 2.09847 A42 2.10036 0.00000 0.00001 -0.00002 0.00000 2.10035 A43 2.09540 0.00000 0.00000 0.00002 0.00002 2.09542 A44 2.09762 0.00000 0.00002 -0.00005 -0.00003 2.09758 A45 2.09017 0.00000 -0.00001 0.00003 0.00001 2.09018 A46 2.11706 0.00000 0.00000 -0.00003 -0.00004 2.11702 A47 2.07723 0.00000 0.00001 -0.00001 0.00000 2.07723 A48 2.08889 0.00000 -0.00001 0.00004 0.00003 2.08893 D1 -0.00267 0.00000 -0.00002 -0.00003 -0.00006 -0.00273 D2 -3.14136 0.00000 0.00001 0.00004 0.00005 -3.14131 D3 3.14013 0.00000 -0.00002 -0.00004 -0.00006 3.14007 D4 0.00145 0.00000 0.00001 0.00004 0.00004 0.00149 D5 -0.00200 0.00000 -0.00003 -0.00005 -0.00007 -0.00207 D6 -3.13955 0.00000 0.00002 -0.00002 0.00000 -3.13955 D7 3.13837 0.00000 -0.00003 -0.00004 -0.00007 3.13831 D8 0.00082 0.00000 0.00002 -0.00002 0.00000 0.00083 D9 0.00728 0.00000 0.00008 0.00013 0.00021 0.00749 D10 -3.13416 0.00000 0.00007 0.00010 0.00017 -3.13399 D11 -3.13720 0.00000 0.00005 0.00006 0.00011 -3.13709 D12 0.00454 0.00000 0.00004 0.00003 0.00007 0.00461 D13 -0.00741 0.00000 -0.00009 -0.00015 -0.00023 -0.00765 D14 3.12498 0.00000 -0.00015 -0.00024 -0.00039 3.12459 D15 3.13403 0.00000 -0.00008 -0.00012 -0.00020 3.13383 D16 -0.01677 0.00000 -0.00014 -0.00021 -0.00035 -0.01712 D17 3.04141 0.00000 -0.00076 -0.00132 -0.00208 3.03933 D18 -0.10466 0.00000 -0.00075 -0.00095 -0.00170 -0.10636 D19 -0.10003 0.00000 -0.00077 -0.00134 -0.00211 -0.10215 D20 3.03708 0.00000 -0.00076 -0.00098 -0.00173 3.03535 D21 0.00297 0.00000 0.00004 0.00007 0.00011 0.00308 D22 3.14001 0.00000 -0.00001 -0.00001 -0.00001 3.14000 D23 -3.12948 0.00000 0.00010 0.00016 0.00026 -3.12922 D24 0.00756 0.00000 0.00006 0.00008 0.00014 0.00770 D25 0.00185 0.00000 0.00002 0.00003 0.00005 0.00189 D26 3.13940 0.00000 -0.00003 0.00000 -0.00002 3.13938 D27 -3.13517 0.00000 0.00006 0.00011 0.00017 -3.13500 D28 0.00238 0.00000 0.00002 0.00008 0.00010 0.00248 D29 -3.09148 -0.00120 0.00032 -0.00046 -0.00014 -3.09162 D30 -0.07990 0.00120 -0.00029 0.00057 0.00028 -0.07963 D31 0.05469 -0.00121 0.00031 -0.00084 -0.00053 0.05416 D32 3.06627 0.00120 -0.00031 0.00020 -0.00011 3.06616 D33 -1.44513 0.00476 0.00000 0.00000 0.00000 -1.44513 D34 1.82309 0.00242 0.00062 -0.00092 -0.00029 1.82280 D35 1.82185 0.00242 0.00057 -0.00095 -0.00038 1.82146 D36 -1.19311 0.00008 0.00119 -0.00187 -0.00068 -1.19379 D37 -3.09018 -0.00121 0.00030 -0.00089 -0.00059 -3.09077 D38 0.05567 -0.00121 0.00016 -0.00175 -0.00159 0.05407 D39 -0.07984 0.00120 -0.00036 0.00010 -0.00026 -0.08009 D40 3.06601 0.00120 -0.00050 -0.00076 -0.00126 3.06475 D41 -0.10234 -0.00001 -0.00250 -0.00825 -0.01074 -0.11309 D42 3.03892 -0.00001 -0.00247 -0.00798 -0.01045 3.02847 D43 3.03509 -0.00001 -0.00236 -0.00740 -0.00976 3.02533 D44 -0.10683 -0.00001 -0.00233 -0.00713 -0.00947 -0.11630 D45 3.13376 0.00000 -0.00016 -0.00032 -0.00047 3.13329 D46 -0.01711 0.00000 -0.00036 -0.00091 -0.00126 -0.01837 D47 -0.00750 0.00000 -0.00019 -0.00058 -0.00077 -0.00827 D48 3.12481 0.00000 -0.00039 -0.00117 -0.00156 3.12326 D49 -3.13389 0.00000 0.00016 0.00036 0.00052 -3.13337 D50 0.00476 0.00000 0.00007 0.00016 0.00023 0.00499 D51 0.00740 0.00000 0.00019 0.00061 0.00079 0.00819 D52 -3.13714 0.00000 0.00010 0.00041 0.00051 -3.13663 D53 0.00299 0.00000 0.00007 0.00022 0.00028 0.00327 D54 3.14007 0.00000 -0.00001 -0.00012 -0.00013 3.13995 D55 -3.12938 0.00000 0.00027 0.00080 0.00107 -3.12832 D56 0.00770 0.00000 0.00019 0.00047 0.00066 0.00836 D57 0.00189 0.00000 0.00006 0.00014 0.00020 0.00209 D58 3.13950 0.00000 -0.00004 -0.00015 -0.00019 3.13931 D59 -3.13518 0.00000 0.00013 0.00048 0.00061 -3.13457 D60 0.00243 0.00000 0.00004 0.00018 0.00022 0.00265 D61 -0.00202 0.00000 -0.00006 -0.00012 -0.00018 -0.00219 D62 3.13830 0.00000 -0.00010 -0.00018 -0.00028 3.13802 D63 -3.13963 0.00000 0.00004 0.00018 0.00022 -3.13941 D64 0.00069 0.00000 0.00000 0.00012 0.00012 0.00081 D65 -0.00273 0.00000 -0.00006 -0.00027 -0.00033 -0.00307 D66 -3.14136 0.00000 0.00002 -0.00007 -0.00005 -3.14141 D67 3.14013 0.00000 -0.00003 -0.00021 -0.00023 3.13990 D68 0.00150 0.00000 0.00005 0.00000 0.00005 0.00155 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.026770 0.001800 NO RMS Displacement 0.007624 0.001200 NO Predicted change in Energy=-1.517552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392200 0.875389 -0.039418 2 6 0 2.267212 1.010821 1.342415 3 6 0 1.362549 0.222244 2.074969 4 6 0 0.589655 -0.719056 1.369245 5 6 0 0.712938 -0.855474 -0.010204 6 6 0 1.613850 -0.058643 -0.723365 7 1 0 1.708892 -0.169379 -1.800127 8 1 0 0.106263 -1.590530 -0.532891 9 1 0 -0.108209 -1.356618 1.904551 10 6 0 1.270595 0.419655 3.529636 11 6 0 0.400464 -0.151465 4.379792 12 6 0 0.333422 0.145947 5.826405 13 6 0 1.128133 -0.417848 6.751962 14 6 0 1.085267 -0.220848 8.209010 15 6 0 0.251333 0.721488 8.839976 16 6 0 0.245940 0.857167 10.224995 17 6 0 1.075666 0.058690 11.018300 18 6 0 1.913281 -0.876011 10.409434 19 6 0 1.917306 -1.010685 9.021912 20 1 0 2.572730 -1.741576 8.553509 21 1 0 2.565671 -1.500714 11.013973 22 1 0 1.070297 0.168926 12.099299 23 1 0 -0.405508 1.592913 10.689589 24 1 0 -0.391935 1.360405 8.241684 25 1 0 1.902469 -1.101277 6.403621 26 1 0 -0.498570 0.778793 6.142617 27 1 0 -0.393239 -0.792737 3.990448 28 1 0 2.004182 1.109858 3.946260 29 1 0 2.877086 1.741335 1.869280 30 1 0 3.098738 1.499228 -0.580679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394069 0.000000 3 C 2.440781 1.406024 0.000000 4 C 2.788504 2.409853 1.407643 0.000000 5 C 2.411776 2.780001 2.435450 1.391649 0.000000 6 C 1.395001 2.416212 2.823600 2.421598 1.398278 7 H 2.158366 3.402964 3.910203 3.405841 2.160202 8 H 3.398497 3.866976 3.415455 2.147383 1.086997 9 H 3.874650 3.400498 2.164480 1.086301 2.142828 10 C 3.768798 2.475209 1.470879 2.535278 3.803604 11 C 4.954882 3.749842 2.525366 3.069421 4.457054 12 C 6.259276 4.959205 3.890784 4.547545 5.934044 13 C 7.028028 5.709798 4.726409 5.417964 6.789020 14 C 8.422968 7.075601 6.156272 6.875772 8.252082 15 C 9.135132 7.769228 6.873818 7.615869 9.001421 16 C 10.486417 9.110948 8.250629 9.001496 10.387999 17 C 11.165724 9.795361 8.949426 9.692542 11.072270 18 C 10.605436 9.268022 8.424534 9.137923 10.488570 19 C 9.267713 7.948811 7.077280 7.772453 9.113381 20 H 8.984403 7.724565 6.876962 7.522752 8.808018 21 H 11.307229 9.996796 9.182695 9.876053 11.197385 22 H 12.230902 10.855963 10.028731 10.777457 12.158008 23 H 11.110968 9.739195 8.900362 9.654241 11.033181 24 H 8.750046 7.402241 6.511682 7.246937 8.615365 25 H 6.757203 5.496344 4.558558 5.216753 6.527829 26 H 6.825206 5.544846 4.507690 5.119850 6.480415 27 H 5.175049 4.164480 2.789630 2.800395 4.151238 28 H 4.011380 2.618970 2.168245 3.462199 4.602548 29 H 2.151304 1.087743 2.154940 3.396454 3.867740 30 H 1.086892 2.151341 3.420162 3.875369 3.400310 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157725 2.488770 0.000000 9 H 3.399436 4.293719 2.458014 0.000000 10 C 4.293554 5.380096 4.679812 2.774373 0.000000 11 C 5.246249 6.316937 5.127564 2.799636 1.343901 12 C 6.676888 7.755987 6.596029 4.222994 2.495667 13 C 7.499698 8.575386 7.449060 5.089915 3.332430 14 C 8.949471 10.028678 8.902546 6.516178 4.726641 15 C 9.691364 10.776359 9.654901 7.248994 5.415691 16 C 11.071426 12.157203 11.033714 8.617196 6.787427 17 C 11.754578 12.836084 11.708531 9.298661 7.499892 18 C 11.166779 12.231700 11.113520 8.755024 7.030179 19 C 9.796371 10.856692 9.742195 7.408050 5.712197 20 H 9.476925 10.507892 9.416419 7.179434 5.621901 21 H 11.863837 12.911533 11.806220 9.494840 7.834560 22 H 12.836196 13.918199 12.790515 10.375406 8.575669 23 H 11.707304 12.789424 11.676484 9.271733 7.446528 24 H 9.295642 10.372640 9.270889 6.900867 5.084527 25 H 7.208627 8.258776 7.181986 4.934537 3.312444 26 H 7.232241 8.298137 7.109284 4.761677 3.175939 27 H 5.175648 6.191791 4.620235 2.179489 2.109641 28 H 4.829405 5.894455 5.563901 3.835919 1.090003 29 H 3.399631 4.298843 4.954716 4.302388 2.661660 30 H 2.156900 2.490577 4.301604 4.961525 4.626259 11 12 13 14 15 11 C 0.000000 12 C 1.478391 0.000000 13 C 2.495527 1.343907 0.000000 14 C 3.890589 2.525196 1.470930 0.000000 15 C 4.547255 3.069136 2.535087 1.407679 0.000000 16 C 5.933601 4.456577 3.803404 2.435319 1.391659 17 C 6.676066 5.245409 4.293190 2.823180 2.421554 18 C 6.258607 4.954241 3.768749 2.440637 2.788776 19 C 4.958664 3.749366 2.475262 1.406037 2.410185 20 H 4.966599 4.001792 2.661708 2.154958 3.396710 21 H 7.107810 5.882626 4.626430 3.420157 3.875643 22 H 7.755135 6.316067 5.379745 3.909794 3.405762 23 H 6.595907 5.127406 4.679756 3.415466 2.147531 24 H 4.222305 2.799040 2.773456 2.164152 1.086260 25 H 2.693333 2.085821 1.089960 2.168503 3.461871 26 H 2.186594 1.092106 2.109363 2.788871 2.800247 27 H 1.092146 2.186298 3.175071 4.506585 5.121159 28 H 2.085856 2.693605 3.312599 4.559191 5.212654 29 H 4.002376 4.967326 5.617962 6.874079 7.518329 30 H 5.883174 7.108380 7.831098 9.179943 9.872250 16 17 18 19 20 16 C 0.000000 17 C 1.398336 0.000000 18 C 2.412042 1.394985 0.000000 19 C 2.780241 2.416089 1.394048 0.000000 20 H 3.867982 3.399611 2.151403 1.087743 0.000000 21 H 3.400476 2.156821 1.086892 2.151468 2.472236 22 H 2.160151 1.086618 2.158276 3.402824 4.298831 23 H 1.086994 2.157723 3.398655 3.867213 4.954953 24 H 2.143282 3.399693 3.874883 3.400503 4.302181 25 H 4.602444 4.829533 4.012157 2.619900 2.341208 26 H 4.150452 5.173882 5.173116 4.162815 4.647316 27 H 6.480765 7.230029 6.821316 5.540916 5.524382 28 H 6.525165 7.209774 6.761993 5.501499 5.447997 29 H 8.804695 9.475282 8.984078 7.723661 7.543356 30 H 11.194342 11.861884 11.306177 9.995259 9.706332 21 22 23 24 25 21 H 0.000000 22 H 2.490336 0.000000 23 H 4.301588 2.488578 0.000000 24 H 4.961756 4.294059 2.458960 0.000000 25 H 4.674905 5.894631 5.563716 3.834402 0.000000 26 H 6.189979 6.189939 4.620218 2.180763 3.060681 27 H 7.654168 8.295793 7.111257 4.765399 3.344977 28 H 7.555324 8.260117 7.177216 4.924918 3.307277 29 H 9.707382 10.506676 9.412508 7.172108 5.439721 30 H 11.988318 12.909923 11.802858 9.488844 7.548121 26 27 28 29 30 26 H 0.000000 27 H 2.666951 0.000000 28 H 3.346244 3.060955 0.000000 29 H 5.530185 4.649290 2.339780 0.000000 30 H 7.659135 6.192108 4.673632 2.471850 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3963182 0.1449699 0.1446217 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8164256658 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000366 0.000355 0.000079 Rot= 1.000000 -0.000009 -0.000019 0.000040 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.102888683 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000436 -0.000000478 -0.000002577 2 6 -0.000002964 -0.000003181 0.000001480 3 6 -0.000000715 0.000001298 -0.000012836 4 6 -0.000000532 0.000003708 0.000006603 5 6 0.000001521 0.000002885 -0.000005760 6 6 -0.000002391 -0.000000154 0.000002026 7 1 -0.000000954 0.000001468 0.000000501 8 1 -0.000002242 0.000001318 0.000001045 9 1 -0.000001466 0.000001026 -0.000001609 10 6 0.003011297 -0.003366829 0.000864254 11 6 -0.002980360 0.006807913 -0.001581440 12 6 -0.003051733 -0.006832669 0.001308199 13 6 0.003049516 0.003389281 -0.000589214 14 6 -0.000005413 0.000003271 0.000012945 15 6 0.000000645 -0.000001188 -0.000005788 16 6 0.000003226 0.000000138 0.000007017 17 6 0.000000530 -0.000001847 -0.000003031 18 6 0.000001511 -0.000001459 -0.000001500 19 6 0.000000149 -0.000001229 -0.000001302 20 1 0.000000214 -0.000001418 0.000000838 21 1 0.000000371 -0.000002625 -0.000000976 22 1 0.000000956 -0.000000350 0.000000277 23 1 0.000000583 -0.000000091 0.000000001 24 1 0.000000500 -0.000001928 -0.000005052 25 1 0.000000499 0.000004695 -0.000002423 26 1 -0.000009648 -0.000001072 -0.000002904 27 1 -0.000016760 0.000004570 0.000007873 28 1 0.000002008 -0.000004328 0.000003275 29 1 0.000001117 -0.000000414 -0.000000349 30 1 0.000000098 -0.000000310 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006832669 RMS 0.001323827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004752580 RMS 0.000558997 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.86D-08 DEPred=-1.52D-07 R= 3.20D-01 Trust test= 3.20D-01 RLast= 2.10D-02 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00071 0.00117 0.00889 0.01723 0.01814 Eigenvalues --- 0.01964 0.02026 0.02061 0.02085 0.02100 Eigenvalues --- 0.02147 0.02159 0.02173 0.02232 0.02336 Eigenvalues --- 0.02367 0.02480 0.02531 0.02571 0.02607 Eigenvalues --- 0.02653 0.02721 0.02769 0.02855 0.02916 Eigenvalues --- 0.03012 0.11711 0.11930 0.11969 0.12361 Eigenvalues --- 0.12930 0.13201 0.13625 0.13930 0.14578 Eigenvalues --- 0.14724 0.15421 0.15807 0.15908 0.15998 Eigenvalues --- 0.16359 0.16650 0.19079 0.20565 0.20836 Eigenvalues --- 0.21906 0.22089 0.22236 0.22740 0.22991 Eigenvalues --- 0.23870 0.25019 0.32876 0.33816 0.34098 Eigenvalues --- 0.34792 0.34858 0.34989 0.35082 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35217 0.35229 Eigenvalues --- 0.35324 0.35372 0.35431 0.35751 0.36865 Eigenvalues --- 0.38491 0.41815 0.42130 0.42320 0.42902 Eigenvalues --- 0.44856 0.45619 0.46516 0.47776 0.48788 Eigenvalues --- 0.48982 0.57687 0.601651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.46247798D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50112 0.38407 0.11481 Iteration 1 RMS(Cart)= 0.00295657 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00000 0.00001 0.00000 0.00000 2.63441 R2 2.63617 0.00000 -0.00001 0.00000 0.00000 2.63617 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65700 0.00000 -0.00001 0.00000 -0.00001 2.65699 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66006 0.00000 -0.00002 0.00001 -0.00001 2.66005 R7 2.77956 0.00001 0.00004 -0.00001 0.00003 2.77959 R8 2.62984 0.00000 0.00002 -0.00001 0.00001 2.62985 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.64236 0.00000 -0.00001 0.00000 -0.00001 2.64235 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53960 -0.00002 -0.00005 0.00000 -0.00004 2.53956 R14 2.05981 0.00000 0.00000 0.00000 0.00000 2.05980 R15 2.79375 0.00001 0.00005 0.00000 0.00005 2.79381 R16 2.06386 0.00001 0.00002 0.00000 0.00002 2.06388 R17 2.53962 -0.00003 -0.00004 0.00000 -0.00004 2.53958 R18 2.06378 0.00001 0.00001 -0.00001 0.00001 2.06379 R19 2.77966 0.00000 0.00001 0.00001 0.00002 2.77967 R20 2.05973 0.00000 0.00000 0.00000 -0.00001 2.05972 R21 2.66013 -0.00001 -0.00001 0.00000 0.00000 2.66012 R22 2.65703 0.00000 0.00000 0.00000 0.00000 2.65703 R23 2.62986 0.00000 0.00001 0.00000 0.00000 2.62986 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64247 0.00000 0.00000 0.00000 0.00001 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63614 0.00000 0.00000 0.00000 -0.00001 2.63613 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63437 0.00000 0.00000 0.00000 0.00000 2.63437 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09555 0.00000 -0.00001 0.00000 0.00000 2.09555 A2 2.08994 0.00000 -0.00002 0.00001 -0.00001 2.08994 A3 2.09769 0.00000 0.00002 -0.00001 0.00001 2.09770 A4 2.11722 0.00000 0.00000 0.00000 0.00001 2.11723 A5 2.08873 0.00000 -0.00001 0.00000 -0.00001 2.08872 A6 2.07722 0.00000 0.00001 0.00000 0.00001 2.07723 A7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 A8 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A9 2.15466 0.00000 -0.00001 0.00001 0.00000 2.15466 A10 2.11048 0.00000 -0.00001 0.00000 0.00000 2.11048 A11 2.09226 0.00000 0.00003 -0.00001 0.00002 2.09228 A12 2.08041 0.00000 -0.00002 0.00000 -0.00002 2.08039 A13 2.10223 0.00000 0.00000 0.00000 0.00000 2.10224 A14 2.08689 0.00000 -0.00001 0.00000 -0.00001 2.08687 A15 2.09406 0.00000 0.00001 0.00000 0.00001 2.09407 A16 2.08402 0.00000 0.00000 -0.00001 0.00000 2.08402 A17 2.10050 0.00000 0.00000 0.00000 0.00000 2.10049 A18 2.09866 0.00000 0.00000 0.00001 0.00000 2.09866 A19 2.22569 0.00000 0.00003 -0.00001 0.00002 2.22571 A20 2.00526 0.00000 0.00001 0.00000 0.00001 2.00526 A21 2.05224 0.00000 -0.00004 0.00001 -0.00003 2.05220 A22 2.16865 0.00006 -0.00004 -0.00001 -0.00004 2.16861 A23 2.08811 0.00027 0.00015 -0.00001 0.00014 2.08825 A24 2.01972 -0.00008 -0.00017 0.00001 -0.00016 2.01957 A25 2.16843 0.00006 -0.00007 -0.00002 -0.00009 2.16834 A26 2.02021 -0.00008 -0.00012 0.00000 -0.00013 2.02009 A27 2.08770 0.00027 0.00014 0.00003 0.00017 2.08787 A28 2.22533 -0.00002 0.00010 0.00001 0.00011 2.22544 A29 2.05223 0.00001 -0.00007 0.00000 -0.00007 2.05216 A30 2.00562 0.00001 -0.00003 -0.00001 -0.00004 2.00558 A31 2.15426 -0.00001 0.00005 0.00001 0.00006 2.15433 A32 2.07170 0.00001 -0.00005 -0.00001 -0.00006 2.07164 A33 2.05723 0.00001 0.00000 0.00000 0.00000 2.05722 A34 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A35 2.09173 0.00000 0.00003 -0.00001 0.00002 2.09174 A36 2.08118 0.00001 -0.00002 0.00001 -0.00001 2.08117 A37 2.10208 0.00000 0.00001 0.00000 0.00000 2.10209 A38 2.08712 0.00000 -0.00001 0.00000 -0.00001 2.08711 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A41 2.09847 0.00000 -0.00001 0.00000 -0.00001 2.09846 A42 2.10035 0.00000 0.00001 0.00000 0.00001 2.10036 A43 2.09542 0.00000 -0.00001 0.00000 -0.00001 2.09541 A44 2.09758 0.00000 0.00003 -0.00001 0.00001 2.09759 A45 2.09018 0.00000 -0.00001 0.00001 0.00000 2.09018 A46 2.11702 0.00000 0.00002 0.00000 0.00001 2.11704 A47 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A48 2.08893 0.00000 -0.00002 0.00001 -0.00002 2.08891 D1 -0.00273 0.00000 0.00002 -0.00001 0.00001 -0.00272 D2 -3.14131 0.00000 -0.00002 0.00001 -0.00001 -3.14133 D3 3.14007 0.00000 0.00002 0.00000 0.00002 3.14009 D4 0.00149 0.00000 -0.00002 0.00001 0.00000 0.00149 D5 -0.00207 0.00000 0.00002 -0.00001 0.00001 -0.00206 D6 -3.13955 0.00000 0.00001 -0.00001 0.00000 -3.13955 D7 3.13831 0.00000 0.00002 -0.00002 0.00000 3.13830 D8 0.00083 0.00000 0.00001 -0.00002 -0.00001 0.00082 D9 0.00749 0.00000 -0.00006 0.00003 -0.00003 0.00746 D10 -3.13399 0.00000 -0.00005 0.00002 -0.00003 -3.13402 D11 -3.13709 0.00000 -0.00003 0.00002 -0.00001 -3.13710 D12 0.00461 0.00000 -0.00002 0.00001 -0.00001 0.00460 D13 -0.00765 0.00000 0.00007 -0.00004 0.00003 -0.00761 D14 3.12459 0.00000 0.00012 -0.00006 0.00005 3.12465 D15 3.13383 0.00000 0.00006 -0.00002 0.00004 3.13387 D16 -0.01712 0.00000 0.00010 -0.00005 0.00006 -0.01706 D17 3.03933 0.00000 0.00065 -0.00023 0.00041 3.03974 D18 -0.10636 0.00000 0.00046 -0.00023 0.00023 -0.10613 D19 -0.10215 0.00000 0.00066 -0.00025 0.00041 -0.10174 D20 3.03535 0.00000 0.00048 -0.00025 0.00023 3.03558 D21 0.00308 0.00000 -0.00003 0.00002 -0.00002 0.00306 D22 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D23 -3.12922 0.00000 -0.00008 0.00004 -0.00004 -3.12926 D24 0.00770 0.00000 -0.00004 0.00002 -0.00002 0.00768 D25 0.00189 0.00000 -0.00001 0.00001 0.00000 0.00189 D26 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D27 -3.13500 0.00000 -0.00005 0.00003 -0.00002 -3.13502 D28 0.00248 0.00000 -0.00004 0.00002 -0.00002 0.00247 D29 -3.09162 -0.00119 0.00023 -0.00001 0.00023 -3.09140 D30 -0.07963 0.00120 -0.00029 -0.00004 -0.00033 -0.07996 D31 0.05416 -0.00119 0.00042 -0.00001 0.00041 0.05457 D32 3.06616 0.00120 -0.00010 -0.00005 -0.00015 3.06601 D33 -1.44513 0.00475 0.00000 0.00000 0.00000 -1.44513 D34 1.82280 0.00242 0.00047 -0.00003 0.00044 1.82323 D35 1.82146 0.00242 0.00048 0.00004 0.00052 1.82198 D36 -1.19379 0.00009 0.00095 0.00001 0.00096 -1.19284 D37 -3.09077 -0.00119 0.00045 -0.00002 0.00042 -3.09035 D38 0.05407 -0.00119 0.00088 0.00001 0.00089 0.05496 D39 -0.08009 0.00120 -0.00006 0.00001 -0.00005 -0.08014 D40 3.06475 0.00120 0.00037 0.00004 0.00042 3.06517 D41 -0.11309 0.00000 0.00408 0.00019 0.00427 -0.10882 D42 3.02847 0.00000 0.00395 0.00019 0.00413 3.03260 D43 3.02533 0.00000 0.00366 0.00015 0.00381 3.02914 D44 -0.11630 0.00000 0.00353 0.00015 0.00368 -0.11262 D45 3.13329 0.00000 0.00016 0.00002 0.00017 3.13346 D46 -0.01837 0.00000 0.00045 0.00004 0.00049 -0.01788 D47 -0.00827 0.00000 0.00029 0.00002 0.00030 -0.00797 D48 3.12326 0.00000 0.00058 0.00004 0.00062 3.12388 D49 -3.13337 0.00000 -0.00018 -0.00001 -0.00019 -3.13356 D50 0.00499 0.00000 -0.00008 0.00000 -0.00007 0.00492 D51 0.00819 0.00000 -0.00030 -0.00001 -0.00031 0.00788 D52 -3.13663 0.00000 -0.00020 0.00000 -0.00020 -3.13683 D53 0.00327 0.00000 -0.00011 -0.00001 -0.00011 0.00315 D54 3.13995 0.00000 0.00006 -0.00001 0.00005 3.14000 D55 -3.12832 0.00000 -0.00040 -0.00003 -0.00043 -3.12874 D56 0.00836 0.00000 -0.00023 -0.00003 -0.00026 0.00810 D57 0.00209 0.00000 -0.00007 -0.00001 -0.00008 0.00201 D58 3.13931 0.00000 0.00008 -0.00001 0.00006 3.13937 D59 -3.13457 0.00000 -0.00024 -0.00001 -0.00024 -3.13481 D60 0.00265 0.00000 -0.00009 -0.00001 -0.00010 0.00255 D61 -0.00219 0.00000 0.00006 0.00001 0.00007 -0.00212 D62 3.13802 0.00000 0.00009 0.00003 0.00012 3.13814 D63 -3.13941 0.00000 -0.00009 0.00002 -0.00007 -3.13948 D64 0.00081 0.00000 -0.00006 0.00003 -0.00003 0.00078 D65 -0.00307 0.00000 0.00013 0.00000 0.00013 -0.00294 D66 -3.14141 0.00000 0.00003 -0.00002 0.00002 -3.14139 D67 3.13990 0.00000 0.00010 -0.00002 0.00008 3.13998 D68 0.00155 0.00000 0.00000 -0.00003 -0.00003 0.00153 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010464 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-5.649404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394089 0.873240 -0.039315 2 6 0 2.269273 1.008817 1.342521 3 6 0 1.362933 0.222053 2.074944 4 6 0 0.588126 -0.717565 1.369087 5 6 0 0.711237 -0.854129 -0.010368 6 6 0 1.613858 -0.059121 -0.723395 7 1 0 1.708755 -0.169966 -1.800157 8 1 0 0.103059 -1.587873 -0.533151 9 1 0 -0.111135 -1.353699 1.904266 10 6 0 1.271308 0.419513 3.529642 11 6 0 0.400251 -0.150189 4.379766 12 6 0 0.333598 0.147500 5.826368 13 6 0 1.127439 -0.417464 6.751927 14 6 0 1.084716 -0.220795 8.209032 15 6 0 0.248346 0.718955 8.840625 16 6 0 0.243454 0.854497 10.225660 17 6 0 1.076020 0.058375 11.018363 18 6 0 1.915895 -0.873890 10.408886 19 6 0 1.919404 -1.008433 9.021352 20 1 0 2.576594 -1.737434 8.552477 21 1 0 2.570421 -1.496819 11.012947 22 1 0 1.070976 0.168471 12.099378 23 1 0 -0.409954 1.588194 10.690744 24 1 0 -0.397473 1.355773 8.242845 25 1 0 1.901233 -1.101442 6.403469 26 1 0 -0.497724 0.781324 6.142399 27 1 0 -0.394781 -0.789885 3.990514 28 1 0 2.006156 1.108321 3.946350 29 1 0 2.880633 1.738016 1.869486 30 1 0 3.101969 1.495654 -0.580462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394070 0.000000 3 C 2.440782 1.406020 0.000000 4 C 2.788505 2.409846 1.407637 0.000000 5 C 2.411770 2.779992 2.435447 1.391655 0.000000 6 C 1.394999 2.416209 2.823601 2.421602 1.398274 7 H 2.158362 3.402960 3.910202 3.405846 2.160201 8 H 3.398495 3.866966 3.415447 2.147380 1.086997 9 H 3.874650 3.400498 2.164487 1.086301 2.142823 10 C 3.768815 2.475220 1.470895 2.535287 3.803619 11 C 4.954904 3.749853 2.525376 3.069429 4.457075 12 C 6.259279 4.959193 3.890794 4.547579 5.934085 13 C 7.027894 5.709618 4.726374 5.418107 6.789148 14 C 8.422981 7.075599 6.156343 6.875917 8.252220 15 C 9.136814 7.771083 6.874857 7.615965 9.001608 16 C 10.487865 9.112514 8.251509 9.001614 10.388190 17 C 11.165732 9.795362 8.949518 9.692711 11.072427 18 C 10.604058 9.266523 8.423862 9.138127 10.488682 19 C 9.266159 7.947084 7.076464 7.772648 9.113475 20 H 8.981526 7.721386 6.875390 7.522979 8.808069 21 H 11.304900 9.994300 9.181527 9.876272 11.197459 22 H 12.230912 10.855969 10.028828 10.777631 12.158169 23 H 11.113415 9.741828 8.901769 9.654324 11.033395 24 H 8.753275 7.405834 6.513628 7.246977 8.615592 25 H 6.756607 5.495620 4.558238 5.216954 6.527983 26 H 6.825293 5.544985 4.507663 5.119594 6.480188 27 H 5.175259 4.164659 2.789801 2.800574 4.151441 28 H 4.011394 2.618980 2.168264 3.462218 4.602569 29 H 2.151299 1.087743 2.154941 3.396449 3.867732 30 H 1.086892 2.151338 3.420159 3.875370 3.400307 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157728 2.488780 0.000000 9 H 3.399432 4.293714 2.457991 0.000000 10 C 4.293571 5.380112 4.679818 2.774397 0.000000 11 C 5.246273 6.316963 5.127574 2.799652 1.343879 12 C 6.676912 7.756013 6.596072 4.223064 2.495645 13 C 7.499697 8.575391 7.449267 5.090228 3.332319 14 C 8.949546 10.028753 8.902715 6.516411 4.726680 15 C 9.692291 10.777255 9.654546 7.248324 5.416886 16 C 11.072240 12.157998 11.033445 8.616697 6.788398 17 C 11.754657 12.836159 11.708727 9.298928 7.499967 18 C 11.166143 12.231074 11.114150 8.756005 7.029394 19 C 9.795644 10.855987 9.742863 7.409129 5.711211 20 H 9.475515 10.506528 9.417504 7.181214 5.620058 21 H 11.862702 12.910408 11.807140 9.496277 7.833254 22 H 12.836277 13.918275 12.790716 10.375678 8.575752 23 H 11.708630 12.790726 11.675891 9.270719 7.448076 24 H 9.297356 10.374293 9.270043 6.899334 5.086815 25 H 7.208412 8.258582 7.182391 4.935188 3.311946 26 H 7.232168 8.298055 7.108939 4.761255 3.175985 27 H 5.175865 6.192014 4.620409 2.179626 2.109716 28 H 4.829424 5.894473 5.563917 3.835958 1.090002 29 H 3.399625 4.298834 4.954707 4.302393 2.661671 30 H 2.156903 2.490581 4.301609 4.961525 4.626268 11 12 13 14 15 11 C 0.000000 12 C 1.478418 0.000000 13 C 2.495474 1.343885 0.000000 14 C 3.890599 2.525254 1.470938 0.000000 15 C 4.547280 3.069132 2.535136 1.407677 0.000000 16 C 5.933672 4.456651 3.803437 2.435316 1.391660 17 C 6.676162 5.245564 4.293198 2.823181 2.421560 18 C 6.258691 4.954429 3.768731 2.440645 2.788784 19 C 4.958702 3.749517 2.475225 1.406037 2.410180 20 H 4.966621 4.001958 2.661643 2.154958 3.396706 21 H 7.107893 5.882836 4.626391 3.420160 3.875650 22 H 7.755245 6.316234 5.379753 3.909796 3.405763 23 H 6.595973 5.127438 4.679799 3.415461 2.147528 24 H 4.222282 2.798883 2.773547 2.164161 1.086260 25 H 2.693177 2.085756 1.089956 2.168478 3.462024 26 H 2.186539 1.092110 2.109449 2.789146 2.800167 27 H 1.092156 2.186227 3.175099 4.506515 5.119940 28 H 2.085816 2.693529 3.312315 4.559173 5.214924 29 H 4.002389 4.967297 5.617652 6.874016 7.520917 30 H 5.883191 7.108367 7.830883 9.179908 9.874377 16 17 18 19 20 16 C 0.000000 17 C 1.398340 0.000000 18 C 2.412042 1.394980 0.000000 19 C 2.780229 2.416078 1.394047 0.000000 20 H 3.867969 3.399595 2.151392 1.087742 0.000000 21 H 3.400482 2.156825 1.086892 2.151464 2.472215 22 H 2.160149 1.086618 2.158278 3.402819 4.298821 23 H 1.086994 2.157730 3.398657 3.867202 4.954942 24 H 2.143274 3.399695 3.874894 3.400509 4.302194 25 H 4.602507 4.829431 4.011903 2.619597 2.340690 26 H 4.150629 5.174394 5.173800 4.163425 4.648015 27 H 6.479844 7.230039 6.822154 5.541890 5.526158 28 H 6.526966 7.209779 6.760302 5.499438 5.444274 29 H 8.806870 9.475219 8.981877 7.721148 7.538803 30 H 11.196181 11.861829 11.304304 9.993185 9.702548 21 22 23 24 25 21 H 0.000000 22 H 2.490353 0.000000 23 H 4.301599 2.488577 0.000000 24 H 4.961768 4.294052 2.458940 0.000000 25 H 4.674550 5.894522 5.563852 3.834743 0.000000 26 H 6.190774 6.190477 4.620193 2.179888 3.060713 27 H 7.655504 8.295816 7.109752 4.763000 3.345310 28 H 7.552612 8.260130 7.180161 4.929354 3.306281 29 H 9.703776 10.506618 9.416209 7.177171 5.438634 30 H 11.985181 12.909868 11.806026 9.492966 7.547315 26 27 28 29 30 26 H 0.000000 27 H 2.666441 0.000000 28 H 3.346487 3.060986 0.000000 29 H 5.530492 4.649449 2.339784 0.000000 30 H 7.659303 6.192316 4.673635 2.471837 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3962644 0.1449860 0.1446010 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.8142178752 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000173 -0.000182 -0.000034 Rot= 1.000000 0.000005 0.000008 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.102888739 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000059 0.000000798 0.000001018 2 6 -0.000000457 -0.000000417 -0.000000954 3 6 -0.000000162 0.000000846 0.000001501 4 6 -0.000001076 0.000000864 -0.000000799 5 6 -0.000001452 0.000001194 0.000000464 6 6 -0.000000917 0.000000526 -0.000000705 7 1 -0.000001302 0.000001129 -0.000000080 8 1 -0.000001703 0.000001403 -0.000000066 9 1 -0.000001315 0.000001107 0.000000051 10 6 0.003027918 -0.003382402 0.000835113 11 6 -0.003006928 0.006852292 -0.001546974 12 6 -0.003091871 -0.006869300 0.001271188 13 6 0.003070552 0.003399846 -0.000560242 14 6 0.000000193 -0.000000192 0.000000640 15 6 0.000001051 0.000000135 0.000000976 16 6 0.000001032 -0.000000345 0.000000168 17 6 0.000001441 -0.000001607 -0.000000043 18 6 0.000000536 -0.000001148 -0.000000481 19 6 -0.000000082 -0.000001172 -0.000000495 20 1 -0.000000198 -0.000001191 -0.000000457 21 1 0.000000002 -0.000001825 -0.000000298 22 1 0.000001332 -0.000001040 0.000000052 23 1 0.000001669 -0.000000131 0.000000428 24 1 0.000001216 0.000000176 0.000000480 25 1 -0.000000307 -0.000000390 0.000000007 26 1 0.000000703 0.000000573 0.000000501 27 1 -0.000000463 0.000000904 -0.000000884 28 1 0.000000432 -0.000000192 0.000000098 29 1 0.000000430 -0.000000260 0.000000149 30 1 -0.000000217 -0.000000182 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.006869300 RMS 0.001330660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004765210 RMS 0.000560477 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.59D-08 DEPred=-5.65D-08 R= 9.89D-01 Trust test= 9.89D-01 RLast= 8.25D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00073 0.00116 0.00960 0.01723 0.01813 Eigenvalues --- 0.01964 0.02024 0.02061 0.02085 0.02099 Eigenvalues --- 0.02147 0.02159 0.02173 0.02232 0.02337 Eigenvalues --- 0.02369 0.02480 0.02535 0.02573 0.02607 Eigenvalues --- 0.02662 0.02722 0.02771 0.02856 0.02916 Eigenvalues --- 0.03013 0.11720 0.11930 0.11968 0.12362 Eigenvalues --- 0.12920 0.13200 0.13616 0.13941 0.14570 Eigenvalues --- 0.14722 0.15414 0.15803 0.15905 0.15996 Eigenvalues --- 0.16290 0.16634 0.19063 0.20564 0.20832 Eigenvalues --- 0.21904 0.22090 0.22235 0.22738 0.22977 Eigenvalues --- 0.23859 0.25053 0.32865 0.33824 0.34075 Eigenvalues --- 0.34787 0.34856 0.34989 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35217 0.35229 Eigenvalues --- 0.35323 0.35370 0.35428 0.35751 0.36848 Eigenvalues --- 0.38478 0.41814 0.42121 0.42318 0.42908 Eigenvalues --- 0.44856 0.45617 0.46516 0.47776 0.48779 Eigenvalues --- 0.48981 0.57685 0.600941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.45923855D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90065 0.05523 0.03451 0.00961 Iteration 1 RMS(Cart)= 0.00006255 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00000 0.00000 0.00000 0.00000 2.63441 R2 2.63617 0.00000 0.00000 0.00000 0.00000 2.63617 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65699 0.00000 0.00000 0.00000 0.00000 2.65699 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66005 0.00000 0.00000 0.00000 0.00000 2.66005 R7 2.77959 0.00000 0.00000 0.00000 0.00000 2.77959 R8 2.62985 0.00000 0.00000 0.00000 0.00000 2.62985 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R14 2.05980 0.00000 0.00000 0.00000 0.00000 2.05981 R15 2.79381 0.00000 0.00000 0.00000 0.00000 2.79380 R16 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R17 2.53958 0.00000 0.00000 0.00000 0.00000 2.53957 R18 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R19 2.77967 0.00000 0.00000 0.00000 0.00000 2.77967 R20 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R21 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R22 2.65703 0.00000 0.00000 0.00000 0.00000 2.65703 R23 2.62986 0.00000 0.00000 0.00000 0.00000 2.62986 R24 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R25 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63613 0.00000 0.00000 0.00000 0.00000 2.63613 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63437 0.00000 0.00000 0.00000 0.00000 2.63437 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09770 0.00000 0.00000 0.00000 0.00000 2.09769 A4 2.11723 0.00000 0.00000 0.00000 0.00000 2.11723 A5 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A6 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A8 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A9 2.15466 0.00000 0.00000 0.00000 0.00000 2.15466 A10 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A11 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A12 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A13 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A14 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A15 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A17 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22571 0.00000 0.00000 0.00000 0.00000 2.22571 A20 2.00526 0.00000 0.00000 0.00000 0.00000 2.00526 A21 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 A22 2.16861 0.00007 0.00000 -0.00001 0.00000 2.16861 A23 2.08825 0.00025 0.00000 0.00000 0.00000 2.08825 A24 2.01957 -0.00008 0.00000 0.00001 0.00001 2.01957 A25 2.16834 0.00007 0.00000 -0.00001 -0.00001 2.16834 A26 2.02009 -0.00008 0.00000 0.00001 0.00001 2.02010 A27 2.08787 0.00026 0.00000 0.00000 0.00000 2.08787 A28 2.22544 0.00000 0.00000 0.00000 0.00000 2.22544 A29 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 A30 2.00558 0.00000 0.00000 0.00000 0.00000 2.00558 A31 2.15433 0.00000 0.00000 0.00000 0.00000 2.15433 A32 2.07164 0.00000 0.00000 0.00000 0.00000 2.07163 A33 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 A34 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A35 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A36 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A37 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A38 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A41 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A42 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A43 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A44 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A45 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A46 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A47 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A48 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 D1 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D2 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D3 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D4 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D5 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D6 -3.13955 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D7 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D8 0.00082 0.00000 0.00000 -0.00001 0.00000 0.00081 D9 0.00746 0.00000 0.00000 -0.00001 -0.00001 0.00745 D10 -3.13402 0.00000 0.00000 -0.00001 -0.00001 -3.13403 D11 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13711 D12 0.00460 0.00000 0.00000 0.00000 0.00000 0.00460 D13 -0.00761 0.00000 0.00000 0.00000 0.00001 -0.00760 D14 3.12465 0.00000 0.00001 0.00001 0.00002 3.12466 D15 3.13387 0.00000 0.00000 0.00000 0.00001 3.13387 D16 -0.01706 0.00000 0.00000 0.00001 0.00001 -0.01705 D17 3.03974 0.00000 0.00002 0.00011 0.00013 3.03987 D18 -0.10613 0.00000 0.00002 0.00010 0.00012 -0.10601 D19 -0.10174 0.00000 0.00002 0.00011 0.00013 -0.10160 D20 3.03558 0.00000 0.00002 0.00010 0.00012 3.03570 D21 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D22 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D23 -3.12926 0.00000 0.00000 -0.00001 -0.00001 -3.12927 D24 0.00768 0.00000 0.00000 -0.00001 -0.00001 0.00767 D25 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D26 3.13938 0.00000 0.00000 0.00001 0.00000 3.13939 D27 -3.13502 0.00000 0.00000 0.00000 -0.00001 -3.13503 D28 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D29 -3.09140 -0.00120 0.00000 0.00000 0.00000 -3.09140 D30 -0.07996 0.00120 0.00001 0.00000 0.00000 -0.07996 D31 0.05457 -0.00120 0.00000 0.00002 0.00001 0.05458 D32 3.06601 0.00120 0.00001 0.00001 0.00002 3.06603 D33 -1.44513 0.00477 0.00000 0.00000 0.00000 -1.44513 D34 1.82323 0.00242 0.00000 0.00001 0.00000 1.82323 D35 1.82198 0.00242 -0.00001 0.00001 0.00000 1.82198 D36 -1.19284 0.00008 -0.00001 0.00001 0.00000 -1.19284 D37 -3.09035 -0.00120 0.00000 0.00000 -0.00001 -3.09035 D38 0.05496 -0.00120 -0.00001 0.00000 -0.00001 0.05495 D39 -0.08014 0.00120 0.00000 -0.00001 -0.00001 -0.08015 D40 3.06517 0.00120 -0.00001 0.00000 -0.00001 3.06516 D41 -0.10882 0.00000 -0.00006 -0.00004 -0.00010 -0.10891 D42 3.03260 0.00000 -0.00006 -0.00004 -0.00009 3.03251 D43 3.02914 0.00000 -0.00005 -0.00004 -0.00009 3.02905 D44 -0.11262 0.00000 -0.00005 -0.00004 -0.00009 -0.11271 D45 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D46 -0.01788 0.00000 -0.00001 0.00000 -0.00001 -0.01789 D47 -0.00797 0.00000 0.00000 0.00000 -0.00001 -0.00797 D48 3.12388 0.00000 -0.00001 0.00000 -0.00001 3.12386 D49 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13355 D50 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D51 0.00788 0.00000 0.00000 0.00000 0.00001 0.00788 D52 -3.13683 0.00000 0.00000 0.00000 0.00001 -3.13683 D53 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D54 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D55 -3.12874 0.00000 0.00001 0.00000 0.00001 -3.12874 D56 0.00810 0.00000 0.00001 0.00000 0.00000 0.00810 D57 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D58 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D59 -3.13481 0.00000 0.00000 0.00000 0.00001 -3.13481 D60 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D61 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D62 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D63 -3.13948 0.00000 0.00000 0.00001 0.00000 -3.13947 D64 0.00078 0.00000 0.00000 0.00001 0.00001 0.00079 D65 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D66 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D67 3.13998 0.00000 0.00000 -0.00001 0.00000 3.13998 D68 0.00153 0.00000 0.00000 -0.00001 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-5.439851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.406 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4709 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3439 -DE/DX = 0.0 ! ! R14 R(10,28) 1.09 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4784 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0922 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3439 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0921 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4709 -DE/DX = 0.0 ! ! R20 R(13,25) 1.09 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4077 -DE/DX = 0.0 ! ! R22 R(14,19) 1.406 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0662 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7446 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1892 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3083 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6751 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0164 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8476 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.6997 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4527 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9215 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8788 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1976 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4493 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.569 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9812 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4057 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3494 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2445 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.5237 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8932 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5826 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.2523 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.6481 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7126 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2369 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7425 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.6259 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.5083 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5801 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.9113 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4339 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.696 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8701 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9073 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8481 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2422 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4407 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5827 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9761 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4246 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.233 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.342 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0583 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1833 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7583 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2973 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0167 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6858 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1559 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9847 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.914 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0852 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1182 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8829 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8116 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0469 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4274 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5663 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7427 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2636 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4361 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.0291 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.5573 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.9775 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 174.1643 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.0806 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -5.829 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.926 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1755 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9086 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.2933 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.4398 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1083 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8733 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.6237 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1413 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.124 -DE/DX = -0.0012 ! ! D30 D(3,10,11,27) -4.5814 -DE/DX = 0.0012 ! ! D31 D(28,10,11,12) 3.1267 -DE/DX = -0.0012 ! ! D32 D(28,10,11,27) 175.6693 -DE/DX = 0.0012 ! ! D33 D(10,11,12,13) -82.7999 -DE/DX = 0.0048 ! ! D34 D(10,11,12,26) 104.4636 -DE/DX = 0.0024 ! ! D35 D(27,11,12,13) 104.392 -DE/DX = 0.0024 ! ! D36 D(27,11,12,26) -68.3445 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.0638 -DE/DX = -0.0012 ! ! D38 D(11,12,13,25) 3.1492 -DE/DX = -0.0012 ! ! D39 D(26,12,13,14) -4.5918 -DE/DX = 0.0012 ! ! D40 D(26,12,13,25) 175.6211 -DE/DX = 0.0012 ! ! D41 D(12,13,14,15) -6.2349 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 173.7555 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 173.557 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.4527 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.534 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.0247 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.4564 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.9849 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5396 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2819 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4513 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7272 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1808 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9086 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.2639 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.464 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1152 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8728 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.6116 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.146 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1216 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8021 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8789 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0448 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1682 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9885 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9078 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01631679 RMS(Int)= 0.00369571 Iteration 2 RMS(Cart)= 0.00012159 RMS(Int)= 0.00369528 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00369528 Iteration 1 RMS(Cart)= 0.00826436 RMS(Int)= 0.00187991 Iteration 2 RMS(Cart)= 0.00419568 RMS(Int)= 0.00210185 Iteration 3 RMS(Cart)= 0.00213289 RMS(Int)= 0.00235487 Iteration 4 RMS(Cart)= 0.00108502 RMS(Int)= 0.00250898 Iteration 5 RMS(Cart)= 0.00055215 RMS(Int)= 0.00259269 Iteration 6 RMS(Cart)= 0.00028103 RMS(Int)= 0.00263651 Iteration 7 RMS(Cart)= 0.00014305 RMS(Int)= 0.00265912 Iteration 8 RMS(Cart)= 0.00007282 RMS(Int)= 0.00267070 Iteration 9 RMS(Cart)= 0.00003707 RMS(Int)= 0.00267662 Iteration 10 RMS(Cart)= 0.00001887 RMS(Int)= 0.00267963 Iteration 11 RMS(Cart)= 0.00000961 RMS(Int)= 0.00268117 Iteration 12 RMS(Cart)= 0.00000489 RMS(Int)= 0.00268195 Iteration 13 RMS(Cart)= 0.00000249 RMS(Int)= 0.00268235 Iteration 14 RMS(Cart)= 0.00000127 RMS(Int)= 0.00268256 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00268266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426387 0.852662 -0.015643 2 6 0 2.287547 0.987158 1.364966 3 6 0 1.356468 0.217162 2.084119 4 6 0 0.571271 -0.704588 1.366251 5 6 0 0.708357 -0.840042 -0.012001 6 6 0 1.635654 -0.061781 -0.711779 7 1 0 1.741370 -0.171731 -1.787630 8 1 0 0.091719 -1.559843 -0.544202 9 1 0 -0.147319 -1.327693 1.891106 10 6 0 1.251195 0.412655 3.538164 11 6 0 0.358476 -0.141458 4.376075 12 6 0 0.291693 0.138401 5.826236 13 6 0 1.108213 -0.410690 6.741601 14 6 0 1.079140 -0.215904 8.199302 15 6 0 0.231364 0.706072 8.841827 16 6 0 0.240493 0.840562 10.226949 17 6 0 1.098798 0.061159 11.008797 18 6 0 1.950195 -0.853272 10.388351 19 6 0 1.939633 -0.986791 9.000747 20 1 0 2.605929 -1.701841 8.523288 21 1 0 2.624662 -1.463046 10.983883 22 1 0 1.104612 0.170411 12.089898 23 1 0 -0.422159 1.560394 10.700574 24 1 0 -0.434602 1.329911 8.252479 25 1 0 1.891671 -1.078346 6.383174 26 1 0 -0.540620 0.767390 6.149254 27 1 0 -0.436836 -0.776455 3.979755 28 1 0 1.994771 1.085307 3.965686 29 1 0 2.907219 1.702341 1.901375 30 1 0 3.153376 1.461896 -0.546405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394076 0.000000 3 C 2.440817 1.406052 0.000000 4 C 2.788568 2.409898 1.407655 0.000000 5 C 2.411823 2.780025 2.435456 1.391660 0.000000 6 C 1.395016 2.416218 2.823614 2.421636 1.398306 7 H 2.158371 3.402968 3.910221 3.405882 2.160235 8 H 3.398563 3.867014 3.415466 2.147385 1.087011 9 H 3.874739 3.400578 2.164534 1.086326 2.142848 10 C 3.768849 2.475251 1.470900 2.535297 3.803629 11 C 4.954969 3.749916 2.525403 3.069436 4.457090 12 C 6.260562 4.960519 3.891451 4.547555 5.934304 13 C 6.999571 5.679173 4.706163 5.410090 6.779039 14 C 8.392986 7.043844 6.136767 6.869303 8.243332 15 C 9.126576 7.759532 6.868152 7.615099 9.000458 16 C 10.473250 9.096519 8.242554 9.000492 10.386501 17 C 11.132262 9.760844 8.929760 9.687278 11.064475 18 C 10.553675 9.215338 8.393962 9.128079 10.474237 19 C 9.214977 7.894470 7.044808 7.761287 9.097648 20 H 8.914654 7.653343 6.834224 7.507165 8.786047 21 H 11.242393 9.931803 9.145339 9.863596 11.178990 22 H 12.196585 10.820840 10.009058 10.772497 12.150473 23 H 11.110914 9.737797 8.900061 9.656430 11.036278 24 H 8.762127 7.413866 6.518804 7.250593 8.620712 25 H 6.705190 5.441088 4.521798 5.201218 6.508094 26 H 6.842248 5.562035 4.519626 5.126415 6.488824 27 H 5.178346 4.167698 2.792247 2.802114 4.153266 28 H 4.011408 2.618987 2.168271 3.462245 4.602589 29 H 2.151305 1.087757 2.154990 3.396516 3.867779 30 H 1.086917 2.151366 3.420219 3.875458 3.400387 6 7 8 9 10 6 C 0.000000 7 H 1.086609 0.000000 8 H 2.157778 2.488838 0.000000 9 H 3.399490 4.293774 2.457999 0.000000 10 C 4.293590 5.380135 4.679834 2.774428 0.000000 11 C 5.246312 6.317007 5.127583 2.799653 1.343906 12 C 6.677720 7.756848 6.595946 4.222252 2.496224 13 C 7.480161 8.556037 7.445585 5.093580 3.310642 14 C 8.929771 10.008961 8.901125 6.521780 4.706474 15 C 9.686744 10.772001 9.656677 7.252042 5.408788 16 C 11.064197 12.150204 11.036384 8.621949 6.778235 17 C 11.733509 12.814667 11.709554 9.306665 7.480451 18 C 11.132757 12.196828 11.111880 8.765147 7.001159 19 C 9.761209 10.820938 9.739057 7.417451 5.680863 20 H 9.429618 10.459623 9.410674 7.190702 5.581923 21 H 11.820753 12.866983 11.803471 9.506882 7.800218 22 H 12.814791 13.896341 12.792194 10.383978 8.556420 23 H 11.709306 12.792043 11.680965 9.274876 7.444296 24 H 9.304874 10.382368 9.274120 6.900178 5.089994 25 H 7.171981 8.222322 7.173577 4.939467 3.275268 26 H 7.245513 8.311651 7.114648 4.761920 3.186570 27 H 5.178461 6.194594 4.621607 2.179481 2.111499 28 H 4.829436 5.894489 5.563948 3.836014 1.090020 29 H 3.399644 4.298849 4.954769 4.302489 2.661726 30 H 2.156948 2.490610 4.301704 4.961638 4.626327 11 12 13 14 15 11 C 0.000000 12 C 1.478427 0.000000 13 C 2.496058 1.343912 0.000000 14 C 3.891267 2.525282 1.470945 0.000000 15 C 4.547241 3.069149 2.535147 1.407694 0.000000 16 C 5.933886 4.456672 3.803448 2.435324 1.391666 17 C 6.676985 5.245601 4.293215 2.823193 2.421594 18 C 6.260008 4.954487 3.768766 2.440678 2.788848 19 C 4.960064 3.749571 2.475256 1.406069 2.410233 20 H 4.968422 4.002033 2.661697 2.155008 3.396773 21 H 7.109523 5.882917 4.626449 3.420219 3.875740 22 H 7.756097 6.316275 5.379775 3.909812 3.405799 23 H 6.595830 5.127458 4.679816 3.415479 2.147534 24 H 4.221422 2.798903 2.773576 2.164206 1.086286 25 H 2.693863 2.085806 1.089974 2.168486 3.462043 26 H 2.185987 1.092113 2.111254 2.791627 2.801726 27 H 1.092159 2.185682 3.185711 4.518515 5.126804 28 H 2.085866 2.694208 3.275622 4.522724 5.199055 29 H 4.002478 4.969046 5.579347 6.832673 7.504840 30 H 5.883283 7.109952 7.797711 9.143569 9.861456 16 17 18 19 20 16 C 0.000000 17 C 1.398372 0.000000 18 C 2.412096 1.394997 0.000000 19 C 2.780264 2.416086 1.394053 0.000000 20 H 3.868018 3.399613 2.151398 1.087756 0.000000 21 H 3.400563 2.156869 1.086917 2.151491 2.472226 22 H 2.160182 1.086623 2.158287 3.402827 4.298836 23 H 1.087008 2.157780 3.398725 3.867251 4.955004 24 H 2.143302 3.399755 3.874983 3.400589 4.302288 25 H 4.602521 4.829442 4.011922 2.619612 2.340725 26 H 4.152479 5.177027 5.176934 4.166511 4.651226 27 H 6.488525 7.243425 6.839146 5.558976 5.546030 28 H 6.506981 7.173358 6.709002 5.445041 5.377123 29 H 8.784604 9.429157 8.914921 7.653021 7.451776 30 H 11.177481 11.819731 11.241731 9.930626 9.621240 21 22 23 24 25 21 H 0.000000 22 H 2.490382 0.000000 23 H 4.301694 2.488635 0.000000 24 H 4.961882 4.294113 2.458953 0.000000 25 H 4.674590 5.894536 5.563875 3.834782 0.000000 26 H 6.194150 6.193095 4.621407 2.179731 3.062270 27 H 7.674764 8.309455 7.115511 4.763713 3.359987 28 H 7.493061 8.223883 7.171191 4.933385 3.245963 29 H 9.622446 10.459551 9.409081 7.186306 5.371228 30 H 11.907240 12.866294 11.802063 9.503229 7.487576 26 27 28 29 30 26 H 0.000000 27 H 2.664762 0.000000 28 H 3.361138 3.062526 0.000000 29 H 5.550333 4.652611 2.339801 0.000000 30 H 7.678528 6.195640 4.673665 2.471848 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3717100 0.1457813 0.1449743 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.2259557291 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002161 -0.002909 -0.000095 Rot= 1.000000 0.000151 0.000000 0.000006 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103459626 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008075 -0.000009487 0.000004012 2 6 -0.000011736 0.000014522 -0.000006140 3 6 -0.000079020 0.000082374 0.000034072 4 6 0.000013190 -0.000018446 -0.000007671 5 6 0.000021493 -0.000001975 0.000002743 6 6 -0.000022248 -0.000015294 0.000006532 7 1 -0.000006078 0.000003099 0.000002923 8 1 0.000004920 0.000008542 0.000002168 9 1 -0.000005690 0.000028517 -0.000016444 10 6 0.002861705 -0.003317401 0.000759325 11 6 -0.002204027 0.004821868 -0.000452243 12 6 -0.002216347 -0.004828898 0.000253436 13 6 0.002907328 0.003328287 -0.000491781 14 6 -0.000080572 -0.000057172 -0.000050701 15 6 0.000013221 -0.000000171 0.000012801 16 6 0.000014747 -0.000005124 0.000001764 17 6 -0.000003221 -0.000004792 -0.000002351 18 6 0.000017124 0.000025083 -0.000006993 19 6 -0.000007138 -0.000000015 0.000004620 20 1 -0.000023016 -0.000010467 0.000001992 21 1 -0.000008378 0.000011304 -0.000011386 22 1 -0.000003900 -0.000003974 -0.000004049 23 1 0.000010250 -0.000004654 -0.000001748 24 1 -0.000014534 -0.000033051 0.000021106 25 1 -0.000151867 -0.000110409 -0.000027342 26 1 -0.000439474 -0.000824578 0.000302683 27 1 -0.000416925 0.000819992 -0.000338286 28 1 -0.000148717 0.000111894 0.000001940 29 1 -0.000016959 0.000001384 -0.000002920 30 1 -0.000012206 -0.000010961 0.000007938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004828898 RMS 0.001044465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004159969 RMS 0.000505007 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.00116 0.00959 0.01723 0.01813 Eigenvalues --- 0.01964 0.02024 0.02061 0.02084 0.02095 Eigenvalues --- 0.02147 0.02159 0.02173 0.02232 0.02336 Eigenvalues --- 0.02369 0.02479 0.02535 0.02573 0.02607 Eigenvalues --- 0.02661 0.02720 0.02769 0.02853 0.02916 Eigenvalues --- 0.03013 0.11739 0.11933 0.11977 0.12368 Eigenvalues --- 0.12921 0.13203 0.13617 0.13941 0.14571 Eigenvalues --- 0.14722 0.15415 0.15803 0.15905 0.15996 Eigenvalues --- 0.16290 0.16637 0.19064 0.20565 0.20832 Eigenvalues --- 0.21904 0.22089 0.22235 0.22737 0.22977 Eigenvalues --- 0.23858 0.25053 0.32865 0.33825 0.34079 Eigenvalues --- 0.34787 0.34856 0.34989 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35217 0.35229 Eigenvalues --- 0.35323 0.35370 0.35429 0.35752 0.36852 Eigenvalues --- 0.38479 0.41814 0.42121 0.42318 0.42908 Eigenvalues --- 0.44856 0.45617 0.46516 0.47776 0.48779 Eigenvalues --- 0.48981 0.57686 0.600941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48525010D-04 EMin= 7.28516285D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02119852 RMS(Int)= 0.00018697 Iteration 2 RMS(Cart)= 0.00059775 RMS(Int)= 0.00005199 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005199 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000139 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63442 -0.00001 0.00000 -0.00011 -0.00011 2.63431 R2 2.63620 0.00000 0.00000 0.00009 0.00009 2.63629 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65705 -0.00002 0.00000 0.00009 0.00009 2.65714 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R6 2.66008 0.00000 0.00000 0.00006 0.00006 2.66014 R7 2.77960 -0.00004 0.00000 -0.00064 -0.00064 2.77895 R8 2.62986 -0.00002 0.00000 0.00001 0.00001 2.62987 R9 2.05286 -0.00002 0.00000 -0.00002 -0.00002 2.05284 R10 2.64242 -0.00004 0.00000 -0.00009 -0.00009 2.64233 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.53961 -0.00004 0.00000 0.00090 0.00090 2.54052 R14 2.05984 -0.00003 0.00000 -0.00011 -0.00011 2.05973 R15 2.79382 -0.00047 0.00000 -0.00382 -0.00382 2.79000 R16 2.06388 -0.00005 0.00000 -0.00002 -0.00002 2.06386 R17 2.53963 -0.00005 0.00000 0.00093 0.00093 2.54055 R18 2.06379 -0.00005 0.00000 -0.00006 -0.00006 2.06373 R19 2.77968 -0.00004 0.00000 -0.00066 -0.00066 2.77902 R20 2.05975 -0.00003 0.00000 -0.00013 -0.00013 2.05962 R21 2.66016 0.00000 0.00000 0.00007 0.00007 2.66022 R22 2.65709 -0.00002 0.00000 0.00009 0.00009 2.65718 R23 2.62987 -0.00001 0.00000 0.00000 0.00000 2.62987 R24 2.05278 -0.00002 0.00000 -0.00002 -0.00002 2.05276 R25 2.64254 -0.00003 0.00000 -0.00006 -0.00006 2.64248 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63616 -0.00002 0.00000 0.00006 0.00006 2.63622 R28 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R29 2.63438 -0.00002 0.00000 -0.00011 -0.00011 2.63427 R30 2.05398 -0.00002 0.00000 -0.00005 -0.00005 2.05393 R31 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 A1 2.09553 0.00001 0.00000 0.00006 0.00006 2.09559 A2 2.08994 0.00000 0.00000 0.00001 0.00001 2.08995 A3 2.09771 0.00000 0.00000 -0.00007 -0.00007 2.09764 A4 2.11723 -0.00001 0.00000 -0.00011 -0.00011 2.11713 A5 2.08871 0.00001 0.00000 0.00012 0.00012 2.08882 A6 2.07724 0.00000 0.00000 -0.00001 -0.00001 2.07723 A7 2.05684 -0.00001 0.00000 0.00005 0.00005 2.05689 A8 2.07170 0.00002 0.00000 0.00048 0.00048 2.07218 A9 2.15464 -0.00001 0.00000 -0.00053 -0.00053 2.15411 A10 2.11046 0.00001 0.00000 -0.00001 -0.00001 2.11045 A11 2.09230 0.00000 0.00000 -0.00030 -0.00030 2.09200 A12 2.08039 -0.00001 0.00000 0.00029 0.00029 2.08068 A13 2.10224 0.00000 0.00000 -0.00004 -0.00004 2.10220 A14 2.08685 0.00000 0.00000 0.00005 0.00005 2.08691 A15 2.09408 0.00000 0.00000 -0.00001 -0.00001 2.09407 A16 2.08404 0.00000 0.00000 0.00004 0.00004 2.08407 A17 2.10048 0.00000 0.00000 -0.00004 -0.00004 2.10044 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22571 -0.00002 0.00000 -0.00089 -0.00089 2.22482 A20 2.00525 0.00006 0.00000 0.00101 0.00101 2.00626 A21 2.05222 -0.00003 0.00000 -0.00011 -0.00011 2.05211 A22 2.16944 -0.00020 0.00000 0.00042 0.00017 2.16962 A23 2.09116 0.00004 0.00000 -0.00321 -0.00346 2.08771 A24 2.01873 0.00029 0.00000 -0.00061 -0.00086 2.01787 A25 2.16918 -0.00028 0.00000 -0.00023 -0.00049 2.16870 A26 2.01924 0.00033 0.00000 -0.00025 -0.00051 2.01873 A27 2.09081 0.00008 0.00000 -0.00304 -0.00330 2.08751 A28 2.22544 0.00004 0.00000 -0.00059 -0.00059 2.22485 A29 2.05218 -0.00008 0.00000 -0.00041 -0.00041 2.05177 A30 2.00556 0.00004 0.00000 0.00100 0.00100 2.00656 A31 2.15431 0.00006 0.00000 -0.00035 -0.00035 2.15396 A32 2.07163 -0.00004 0.00000 0.00033 0.00033 2.07196 A33 2.05724 -0.00002 0.00000 0.00002 0.00002 2.05726 A34 2.11021 0.00001 0.00000 -0.00001 -0.00001 2.11021 A35 2.09176 0.00001 0.00000 -0.00022 -0.00022 2.09154 A36 2.08117 -0.00001 0.00000 0.00022 0.00022 2.08139 A37 2.10209 0.00001 0.00000 -0.00003 -0.00003 2.10206 A38 2.08709 0.00000 0.00000 0.00003 0.00003 2.08712 A39 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A40 2.08437 -0.00001 0.00000 0.00002 0.00002 2.08439 A41 2.09846 0.00000 0.00000 0.00000 0.00000 2.09847 A42 2.10035 0.00001 0.00000 -0.00003 -0.00003 2.10032 A43 2.09540 0.00001 0.00000 0.00006 0.00006 2.09545 A44 2.09761 0.00000 0.00000 -0.00006 -0.00006 2.09755 A45 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A46 2.11704 0.00001 0.00000 -0.00007 -0.00007 2.11696 A47 2.07725 -0.00001 0.00000 -0.00003 -0.00003 2.07722 A48 2.08889 0.00000 0.00000 0.00010 0.00010 2.08899 D1 -0.00272 0.00001 0.00000 -0.00047 -0.00047 -0.00319 D2 -3.14133 0.00000 0.00000 0.00010 0.00010 -3.14122 D3 3.14009 0.00000 0.00000 -0.00024 -0.00024 3.13986 D4 0.00149 0.00000 0.00000 0.00034 0.00034 0.00182 D5 -0.00206 0.00000 0.00000 -0.00035 -0.00035 -0.00241 D6 -3.13955 0.00000 0.00000 0.00037 0.00037 -3.13918 D7 3.13831 0.00000 0.00000 -0.00059 -0.00059 3.13772 D8 0.00081 0.00000 0.00000 0.00014 0.00014 0.00095 D9 0.00745 -0.00001 0.00000 0.00129 0.00129 0.00875 D10 -3.13403 -0.00002 0.00000 0.00116 0.00116 -3.13287 D11 -3.13711 0.00000 0.00000 0.00072 0.00072 -3.13639 D12 0.00460 -0.00001 0.00000 0.00059 0.00059 0.00518 D13 -0.00760 0.00001 0.00000 -0.00132 -0.00132 -0.00892 D14 3.12466 0.00001 0.00000 -0.00307 -0.00307 3.12160 D15 3.13387 0.00002 0.00000 -0.00118 -0.00118 3.13269 D16 -0.01705 0.00002 0.00000 -0.00293 -0.00293 -0.01997 D17 3.03987 -0.00006 0.00000 -0.02211 -0.02211 3.01776 D18 -0.10601 0.00007 0.00000 -0.02042 -0.02042 -0.12643 D19 -0.10160 -0.00007 0.00000 -0.02225 -0.02225 -0.12385 D20 3.03570 0.00006 0.00000 -0.02056 -0.02056 3.01514 D21 0.00306 0.00000 0.00000 0.00053 0.00053 0.00360 D22 3.14000 0.00000 0.00000 -0.00033 -0.00033 3.13967 D23 -3.12927 -0.00001 0.00000 0.00227 0.00227 -3.12699 D24 0.00767 0.00000 0.00000 0.00141 0.00141 0.00908 D25 0.00189 0.00000 0.00000 0.00032 0.00032 0.00221 D26 3.13939 0.00000 0.00000 -0.00040 -0.00040 3.13898 D27 -3.13503 0.00000 0.00000 0.00119 0.00119 -3.13384 D28 0.00247 0.00000 0.00000 0.00046 0.00046 0.00293 D29 -3.10730 -0.00083 0.00000 0.01706 0.01703 -3.09026 D30 -0.06406 0.00087 0.00000 -0.02629 -0.02626 -0.09032 D31 0.03869 -0.00095 0.00000 0.01533 0.01530 0.05399 D32 3.08193 0.00075 0.00000 -0.02802 -0.02799 3.05393 D33 -1.38230 0.00416 0.00000 0.00000 0.00000 -1.38230 D34 1.85519 0.00255 0.00000 0.04278 0.04279 1.89798 D35 1.85396 0.00254 0.00000 0.04186 0.04187 1.89582 D36 -1.19173 0.00093 0.00000 0.08464 0.08466 -1.10708 D37 -3.10625 -0.00079 0.00000 0.01871 0.01868 -3.08757 D38 0.03906 -0.00093 0.00000 0.01691 0.01688 0.05594 D39 -0.06425 0.00089 0.00000 -0.02557 -0.02554 -0.08979 D40 3.08105 0.00075 0.00000 -0.02737 -0.02734 3.05371 D41 -0.10891 -0.00006 0.00000 -0.01661 -0.01661 -0.12553 D42 3.03251 -0.00006 0.00000 -0.01709 -0.01709 3.01543 D43 3.02905 0.00008 0.00000 -0.01485 -0.01485 3.01420 D44 -0.11271 0.00008 0.00000 -0.01532 -0.01532 -0.12803 D45 3.13346 0.00001 0.00000 -0.00150 -0.00150 3.13196 D46 -0.01789 0.00002 0.00000 -0.00270 -0.00270 -0.02060 D47 -0.00797 0.00001 0.00000 -0.00103 -0.00103 -0.00900 D48 3.12386 0.00002 0.00000 -0.00223 -0.00223 3.12163 D49 -3.13355 -0.00001 0.00000 0.00139 0.00139 -3.13217 D50 0.00492 -0.00001 0.00000 0.00073 0.00073 0.00566 D51 0.00788 -0.00001 0.00000 0.00094 0.00094 0.00882 D52 -3.13683 -0.00002 0.00000 0.00029 0.00029 -3.13654 D53 0.00316 0.00000 0.00000 0.00046 0.00046 0.00361 D54 3.14000 0.00000 0.00000 -0.00022 -0.00022 3.13978 D55 -3.12874 -0.00001 0.00000 0.00166 0.00166 -3.12708 D56 0.00810 -0.00001 0.00000 0.00098 0.00098 0.00909 D57 0.00201 0.00000 0.00000 0.00024 0.00024 0.00225 D58 3.13937 0.00000 0.00000 -0.00028 -0.00028 3.13909 D59 -3.13481 0.00000 0.00000 0.00091 0.00091 -3.13389 D60 0.00255 0.00000 0.00000 0.00040 0.00040 0.00294 D61 -0.00212 0.00000 0.00000 -0.00033 -0.00033 -0.00246 D62 3.13814 0.00001 0.00000 -0.00038 -0.00038 3.13776 D63 -3.13947 -0.00001 0.00000 0.00019 0.00019 -3.13929 D64 0.00079 0.00000 0.00000 0.00014 0.00014 0.00093 D65 -0.00294 0.00001 0.00000 -0.00027 -0.00027 -0.00321 D66 -3.14139 0.00001 0.00000 0.00039 0.00039 -3.14101 D67 3.13998 0.00000 0.00000 -0.00023 -0.00023 3.13975 D68 0.00152 0.00000 0.00000 0.00043 0.00043 0.00195 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.066031 0.001800 NO RMS Displacement 0.020833 0.001200 NO Predicted change in Energy=-7.577324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407310 0.861126 -0.028518 2 6 0 2.283555 0.991154 1.353893 3 6 0 1.366836 0.212104 2.081781 4 6 0 0.581614 -0.715076 1.370904 5 6 0 0.703686 -0.846006 -0.009201 6 6 0 1.616017 -0.058127 -0.717740 7 1 0 1.710346 -0.164789 -1.794974 8 1 0 0.087635 -1.570318 -0.535906 9 1 0 -0.123794 -1.346935 1.903102 10 6 0 1.275379 0.403604 3.536946 11 6 0 0.380903 -0.142310 4.379122 12 6 0 0.314821 0.147537 5.825287 13 6 0 1.130412 -0.397779 6.744451 14 6 0 1.088053 -0.209587 8.202338 15 6 0 0.239574 0.714969 8.840288 16 6 0 0.234131 0.842092 10.226127 17 6 0 1.078544 0.052936 11.013243 18 6 0 1.931040 -0.863621 10.397386 19 6 0 1.935055 -0.989873 9.009128 20 1 0 2.601824 -1.706846 8.535263 21 1 0 2.595039 -1.480669 10.997128 22 1 0 1.073222 0.156602 12.094889 23 1 0 -0.428572 1.564197 10.696180 24 1 0 -0.414468 1.347261 8.246630 25 1 0 1.921894 -1.057127 6.388496 26 1 0 -0.539140 0.746294 6.149135 27 1 0 -0.438548 -0.744139 3.980259 28 1 0 2.029713 1.065754 3.961857 29 1 0 2.903447 1.710148 1.884896 30 1 0 3.123151 1.477423 -0.566189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394017 0.000000 3 C 2.440733 1.406099 0.000000 4 C 2.788541 2.410002 1.407686 0.000000 5 C 2.411848 2.780138 2.435482 1.391666 0.000000 6 C 1.395062 2.416249 2.823550 2.421571 1.398259 7 H 2.158385 3.402960 3.910151 3.405824 2.160187 8 H 3.398567 3.867110 3.415504 2.147412 1.086998 9 H 3.874684 3.400532 2.164372 1.086316 2.143025 10 C 3.768704 2.475350 1.470559 2.534658 3.803094 11 C 4.953837 3.749245 2.524965 3.068831 4.456093 12 C 6.257376 4.957919 3.889054 4.544976 5.931239 13 C 7.006313 5.684803 4.708327 5.410810 6.781948 14 C 8.404395 7.054942 6.141397 6.868806 8.245129 15 C 9.131055 7.765324 6.870299 7.612734 8.998084 16 C 10.482405 9.107080 8.246835 8.997805 10.384224 17 C 11.150752 9.779333 8.937531 9.685633 11.065392 18 C 10.578330 9.238464 8.403856 9.128001 10.478729 19 C 9.237330 7.915083 7.053776 7.762073 9.103144 20 H 8.942632 7.678058 6.845071 7.509520 8.794990 21 H 11.273159 9.959866 9.157368 9.864290 11.185674 22 H 12.216920 10.841143 10.017566 10.770578 12.151164 23 H 11.115560 9.744862 8.902781 9.652789 11.031603 24 H 8.756531 7.410531 6.516670 7.247139 8.615071 25 H 6.715161 5.447337 4.524028 5.204765 6.516067 26 H 6.845302 5.569732 4.523436 5.120858 6.481137 27 H 5.171661 4.161596 2.788912 2.801840 4.151008 28 H 4.013421 2.621351 2.168597 3.461414 4.602443 29 H 2.151312 1.087742 2.155012 3.396587 3.867877 30 H 1.086894 2.151300 3.420149 3.875408 3.400348 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157716 2.488766 0.000000 9 H 3.399526 4.293868 2.458325 0.000000 10 C 4.293202 5.379744 4.679234 2.773359 0.000000 11 C 5.245055 6.315647 5.126668 2.799379 1.344384 12 C 6.674324 7.753284 6.592982 4.220114 2.494943 13 C 7.485684 8.562266 7.447539 5.090442 3.309277 14 C 8.936973 10.016762 8.899963 6.514792 4.709244 15 C 9.687527 10.772463 9.651873 7.246244 5.412511 16 C 11.067440 12.153185 11.030075 8.613519 6.783923 17 C 11.743814 12.825639 11.704687 9.295156 7.487104 18 C 11.148726 12.214365 11.110106 8.752646 7.007238 19 C 9.776599 10.837891 9.739484 7.406886 5.685219 20 H 9.450299 10.482675 9.414133 7.179421 5.585394 21 H 11.841463 12.890001 11.802796 9.492695 7.806811 22 H 12.825919 13.908182 12.786345 10.371403 8.563893 23 H 11.708537 12.790360 11.672678 9.267460 7.450171 24 H 9.298275 10.374726 9.268081 6.898083 5.091875 25 H 7.182628 8.234695 7.181589 4.938379 3.268494 26 H 7.241945 8.306572 7.102768 4.752149 3.198976 27 H 5.173301 6.189241 4.621167 2.185638 2.109830 28 H 4.830412 5.895536 5.563310 3.833685 1.089960 29 H 3.399704 4.298874 4.954850 4.302357 2.662130 30 H 2.156927 2.490540 4.301628 4.961557 4.626345 11 12 13 14 15 11 C 0.000000 12 C 1.476404 0.000000 13 C 2.494355 1.344404 0.000000 14 C 3.888646 2.525035 1.470594 0.000000 15 C 4.544986 3.068856 2.534627 1.407729 0.000000 16 C 5.931109 4.456043 3.802982 2.435351 1.391668 17 C 6.673558 5.244722 4.292833 2.823153 2.421547 18 C 6.256414 4.953655 3.768547 2.440619 2.788827 19 C 4.956884 3.749094 2.475235 1.406118 2.410321 20 H 4.965256 4.001636 2.661901 2.155023 3.396830 21 H 7.105745 5.882040 4.626343 3.420162 3.875694 22 H 7.752529 6.315312 5.379386 3.909765 3.405755 23 H 6.593378 5.126906 4.679310 3.415510 2.147543 24 H 4.220077 2.798947 2.772789 2.164095 1.086275 25 H 2.692420 2.085930 1.089903 2.168788 3.461476 26 H 2.183813 1.092080 2.109671 2.788747 2.801729 27 H 1.092150 2.183295 3.197243 4.521306 5.119447 28 H 2.086170 2.693761 3.270091 4.527129 5.208334 29 H 4.001999 4.966832 5.585901 6.847709 7.514259 30 H 5.882139 7.106776 7.805949 9.158313 9.868037 16 17 18 19 20 16 C 0.000000 17 C 1.398339 0.000000 18 C 2.412112 1.395029 0.000000 19 C 2.780346 2.416100 1.393993 0.000000 20 H 3.868084 3.399647 2.151391 1.087740 0.000000 21 H 3.400522 2.156841 1.086892 2.151420 2.472242 22 H 2.160148 1.086615 2.158291 3.402805 4.298837 23 H 1.086996 2.157739 3.398727 3.867318 4.955056 24 H 2.143428 3.399780 3.874939 3.400567 4.302196 25 H 4.602499 4.830297 4.013568 2.621528 2.343725 26 H 4.150782 5.172736 5.171195 4.161187 4.645122 27 H 6.479159 7.238768 6.841692 5.566318 5.560461 28 H 6.520370 7.186972 6.719245 5.450642 5.378723 29 H 8.800848 9.455334 8.946080 7.680012 7.482928 30 H 11.190360 11.844527 11.273934 9.959207 9.656489 21 22 23 24 25 21 H 0.000000 22 H 2.490314 0.000000 23 H 4.301629 2.488594 0.000000 24 H 4.961811 4.294181 2.459177 0.000000 25 H 4.676752 5.895448 5.563468 3.833058 0.000000 26 H 6.187527 6.188654 4.621343 2.185450 3.060443 27 H 7.679947 8.303253 7.101557 4.751470 3.386629 28 H 7.503260 8.239396 7.186287 4.940905 3.225961 29 H 9.659669 10.488432 9.421379 7.184143 5.376213 30 H 11.947364 12.893784 11.809454 9.497234 7.498973 26 27 28 29 30 26 H 0.000000 27 H 2.633540 0.000000 28 H 3.388989 3.060779 0.000000 29 H 5.564545 4.645751 2.343592 0.000000 30 H 7.683912 6.187990 4.676353 2.471891 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3910056 0.1454915 0.1448304 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.1866672366 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.003052 -0.000796 0.000059 Rot= 1.000000 0.000054 0.000015 0.000022 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.103532719 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002299 -0.000000889 -0.000001866 2 6 0.000007638 0.000004994 0.000002556 3 6 0.000003171 -0.000002404 0.000023211 4 6 -0.000004900 -0.000010982 0.000000852 5 6 -0.000001474 0.000003069 -0.000003278 6 6 -0.000005026 0.000000289 -0.000001373 7 1 -0.000001279 0.000000081 0.000000071 8 1 -0.000001646 0.000001008 0.000000569 9 1 -0.000003164 0.000003123 0.000004753 10 6 0.003275201 -0.003872948 0.000856725 11 6 -0.003296965 0.007870669 -0.001577102 12 6 -0.003398580 -0.007877248 0.001264859 13 6 0.003336549 0.003875811 -0.000535858 14 6 0.000010627 0.000008068 -0.000029840 15 6 -0.000006603 0.000005046 -0.000001706 16 6 0.000002548 -0.000003828 0.000002427 17 6 -0.000001386 -0.000000106 0.000001378 18 6 0.000001520 0.000001855 -0.000001083 19 6 0.000009964 -0.000004522 0.000002306 20 1 -0.000001334 -0.000001738 -0.000001282 21 1 0.000001920 -0.000000983 -0.000001395 22 1 0.000000896 0.000000793 0.000000563 23 1 0.000002718 -0.000000757 0.000001228 24 1 0.000000851 -0.000005452 -0.000004363 25 1 -0.000005296 -0.000012810 0.000000746 26 1 0.000039224 0.000004204 0.000053634 27 1 0.000045165 0.000002334 -0.000053651 28 1 -0.000004816 0.000010937 -0.000002984 29 1 -0.000001168 0.000001599 -0.000001326 30 1 -0.000002057 0.000000789 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007877248 RMS 0.001503404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005309015 RMS 0.000624628 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.31D-05 DEPred=-7.58D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.1345D+00 3.9952D-01 Trust test= 9.65D-01 RLast= 1.33D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00117 0.00996 0.01723 0.01813 Eigenvalues --- 0.01964 0.02024 0.02061 0.02085 0.02102 Eigenvalues --- 0.02147 0.02159 0.02173 0.02232 0.02336 Eigenvalues --- 0.02369 0.02481 0.02535 0.02573 0.02607 Eigenvalues --- 0.02662 0.02722 0.02771 0.02858 0.02917 Eigenvalues --- 0.03011 0.11695 0.11928 0.11965 0.12359 Eigenvalues --- 0.12915 0.13199 0.13612 0.13935 0.14569 Eigenvalues --- 0.14722 0.15415 0.15803 0.15905 0.15996 Eigenvalues --- 0.16293 0.16633 0.19061 0.20564 0.20832 Eigenvalues --- 0.21904 0.22090 0.22235 0.22738 0.22977 Eigenvalues --- 0.23860 0.25052 0.32865 0.33816 0.34060 Eigenvalues --- 0.34788 0.34857 0.34989 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35217 0.35229 Eigenvalues --- 0.35323 0.35369 0.35426 0.35745 0.36843 Eigenvalues --- 0.38478 0.41815 0.42121 0.42319 0.42907 Eigenvalues --- 0.44856 0.45617 0.46516 0.47776 0.48779 Eigenvalues --- 0.48981 0.57685 0.601161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.48298123D-07 EMin= 7.29538296D-04 Quartic linear search produced a step of -0.02532. Iteration 1 RMS(Cart)= 0.00277019 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 0.00000 0.00000 0.00000 0.00000 2.63431 R2 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65714 0.00000 0.00000 0.00002 0.00002 2.65716 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66014 0.00000 0.00000 0.00003 0.00002 2.66017 R7 2.77895 -0.00003 0.00002 -0.00008 -0.00006 2.77889 R8 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R9 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R10 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54052 0.00006 -0.00002 0.00014 0.00012 2.54064 R14 2.05973 0.00000 0.00000 0.00000 0.00001 2.05973 R15 2.79000 -0.00005 0.00010 -0.00031 -0.00022 2.78978 R16 2.06386 -0.00002 0.00000 -0.00005 -0.00005 2.06381 R17 2.54055 0.00007 -0.00002 0.00016 0.00014 2.54069 R18 2.06373 -0.00001 0.00000 -0.00004 -0.00004 2.06369 R19 2.77902 -0.00003 0.00002 -0.00011 -0.00009 2.77893 R20 2.05962 0.00000 0.00000 0.00001 0.00001 2.05963 R21 2.66022 0.00000 0.00000 0.00003 0.00002 2.66025 R22 2.65718 0.00000 0.00000 0.00003 0.00002 2.65720 R23 2.62987 0.00000 0.00000 -0.00001 -0.00001 2.62986 R24 2.05276 0.00000 0.00000 -0.00001 -0.00001 2.05275 R25 2.64248 0.00000 0.00000 0.00000 0.00001 2.64248 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63622 0.00000 0.00000 -0.00001 -0.00001 2.63621 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63427 0.00000 0.00000 0.00000 0.00000 2.63427 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09559 0.00000 0.00000 0.00002 0.00001 2.09561 A2 2.08995 0.00000 0.00000 -0.00001 -0.00001 2.08994 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 2.11713 -0.00001 0.00000 -0.00002 -0.00001 2.11711 A5 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A6 2.07723 0.00000 0.00000 0.00001 0.00001 2.07724 A7 2.05689 0.00001 0.00000 0.00000 0.00000 2.05689 A8 2.07218 0.00001 -0.00001 0.00003 0.00001 2.07220 A9 2.15411 -0.00001 0.00001 -0.00003 -0.00001 2.15409 A10 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A11 2.09200 0.00000 0.00001 -0.00002 -0.00002 2.09198 A12 2.08068 0.00001 -0.00001 0.00002 0.00002 2.08070 A13 2.10220 0.00000 0.00000 0.00000 0.00000 2.10219 A14 2.08691 0.00000 0.00000 0.00001 0.00000 2.08691 A15 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A17 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22482 -0.00002 0.00002 -0.00011 -0.00009 2.22473 A20 2.00626 0.00001 -0.00003 0.00004 0.00001 2.00627 A21 2.05211 0.00001 0.00000 0.00008 0.00008 2.05219 A22 2.16962 0.00009 0.00000 -0.00007 -0.00006 2.16955 A23 2.08771 0.00024 0.00009 -0.00066 -0.00057 2.08714 A24 2.01787 -0.00002 0.00002 0.00074 0.00077 2.01864 A25 2.16870 0.00011 0.00001 -0.00005 -0.00003 2.16867 A26 2.01873 -0.00004 0.00001 0.00061 0.00063 2.01936 A27 2.08751 0.00024 0.00008 -0.00051 -0.00042 2.08709 A28 2.22485 -0.00002 0.00001 0.00011 0.00013 2.22498 A29 2.05177 0.00001 0.00001 -0.00004 -0.00003 2.05174 A30 2.00656 0.00001 -0.00003 -0.00007 -0.00010 2.00646 A31 2.15396 -0.00002 0.00001 0.00010 0.00011 2.15407 A32 2.07196 0.00001 -0.00001 -0.00007 -0.00007 2.07189 A33 2.05726 0.00000 0.00000 -0.00004 -0.00004 2.05722 A34 2.11021 0.00000 0.00000 0.00001 0.00001 2.11021 A35 2.09154 -0.00001 0.00001 0.00004 0.00004 2.09158 A36 2.08139 0.00001 -0.00001 -0.00004 -0.00005 2.08134 A37 2.10206 0.00000 0.00000 0.00002 0.00002 2.10208 A38 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A39 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A40 2.08439 0.00000 0.00000 -0.00001 -0.00001 2.08438 A41 2.09847 0.00000 0.00000 -0.00001 -0.00001 2.09846 A42 2.10032 0.00000 0.00000 0.00002 0.00002 2.10034 A43 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A44 2.09755 0.00000 0.00000 0.00001 0.00001 2.09756 A45 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09017 A46 2.11696 -0.00001 0.00000 0.00002 0.00003 2.11699 A47 2.07722 0.00000 0.00000 -0.00003 -0.00002 2.07720 A48 2.08899 0.00000 0.00000 0.00000 0.00000 2.08899 D1 -0.00319 0.00000 0.00001 -0.00001 0.00000 -0.00319 D2 -3.14122 0.00000 0.00000 0.00005 0.00005 -3.14117 D3 3.13986 0.00000 0.00001 -0.00001 -0.00001 3.13985 D4 0.00182 0.00000 -0.00001 0.00005 0.00004 0.00186 D5 -0.00241 0.00000 0.00001 -0.00002 -0.00001 -0.00243 D6 -3.13918 0.00000 -0.00001 0.00003 0.00002 -3.13916 D7 3.13772 0.00000 0.00001 -0.00002 0.00000 3.13771 D8 0.00095 0.00000 0.00000 0.00004 0.00003 0.00099 D9 0.00875 0.00000 -0.00003 0.00007 0.00004 0.00878 D10 -3.13287 0.00000 -0.00003 0.00004 0.00001 -3.13286 D11 -3.13639 0.00000 -0.00002 0.00001 -0.00001 -3.13640 D12 0.00518 0.00000 -0.00001 -0.00003 -0.00004 0.00514 D13 -0.00892 0.00000 0.00003 -0.00010 -0.00006 -0.00899 D14 3.12160 0.00000 0.00008 -0.00005 0.00003 3.12163 D15 3.13269 0.00000 0.00003 -0.00006 -0.00003 3.13266 D16 -0.01997 0.00000 0.00007 -0.00001 0.00006 -0.01991 D17 3.01776 0.00000 0.00056 -0.00063 -0.00007 3.01770 D18 -0.12643 0.00000 0.00052 -0.00046 0.00006 -0.12637 D19 -0.12385 0.00000 0.00056 -0.00066 -0.00010 -0.12395 D20 3.01514 0.00000 0.00052 -0.00049 0.00003 3.01517 D21 0.00360 0.00000 -0.00001 0.00007 0.00005 0.00365 D22 3.13967 0.00000 0.00001 0.00004 0.00005 3.13972 D23 -3.12699 0.00000 -0.00006 0.00002 -0.00004 -3.12703 D24 0.00908 0.00000 -0.00004 -0.00001 -0.00004 0.00903 D25 0.00221 0.00000 -0.00001 -0.00001 -0.00001 0.00220 D26 3.13898 0.00000 0.00001 -0.00006 -0.00005 3.13893 D27 -3.13384 0.00000 -0.00003 0.00002 -0.00001 -3.13385 D28 0.00293 0.00000 -0.00001 -0.00003 -0.00004 0.00289 D29 -3.09026 -0.00136 -0.00043 -0.00047 -0.00090 -3.09116 D30 -0.09032 0.00134 0.00066 -0.00028 0.00038 -0.08994 D31 0.05399 -0.00136 -0.00039 -0.00064 -0.00103 0.05296 D32 3.05393 0.00134 0.00071 -0.00045 0.00025 3.05419 D33 -1.38230 0.00531 0.00000 0.00000 0.00000 -1.38230 D34 1.89798 0.00269 -0.00108 -0.00037 -0.00145 1.89653 D35 1.89582 0.00269 -0.00106 -0.00008 -0.00114 1.89468 D36 -1.10708 0.00007 -0.00214 -0.00045 -0.00260 -1.10967 D37 -3.08757 -0.00136 -0.00047 -0.00039 -0.00086 -3.08843 D38 0.05594 -0.00136 -0.00043 -0.00015 -0.00058 0.05535 D39 -0.08979 0.00134 0.00065 0.00008 0.00072 -0.08907 D40 3.05371 0.00134 0.00069 0.00031 0.00101 3.05472 D41 -0.12553 0.00001 0.00042 0.00473 0.00515 -0.12038 D42 3.01543 0.00000 0.00043 0.00458 0.00502 3.02044 D43 3.01420 0.00001 0.00038 0.00450 0.00488 3.01907 D44 -0.12803 0.00000 0.00039 0.00435 0.00474 -0.12329 D45 3.13196 0.00000 0.00004 0.00019 0.00023 3.13219 D46 -0.02060 0.00000 0.00007 0.00056 0.00063 -0.01996 D47 -0.00900 0.00000 0.00003 0.00034 0.00037 -0.00863 D48 3.12163 0.00000 0.00006 0.00071 0.00077 3.12240 D49 -3.13217 0.00000 -0.00004 -0.00024 -0.00027 -3.13244 D50 0.00566 0.00000 -0.00002 -0.00016 -0.00018 0.00547 D51 0.00882 0.00000 -0.00002 -0.00038 -0.00040 0.00842 D52 -3.13654 0.00000 -0.00001 -0.00030 -0.00031 -3.13685 D53 0.00361 0.00000 -0.00001 -0.00011 -0.00012 0.00349 D54 3.13978 0.00000 0.00001 0.00004 0.00004 3.13982 D55 -3.12708 0.00000 -0.00004 -0.00048 -0.00052 -3.12760 D56 0.00909 0.00000 -0.00002 -0.00033 -0.00036 0.00873 D57 0.00225 0.00000 -0.00001 -0.00010 -0.00011 0.00215 D58 3.13909 0.00000 0.00001 0.00006 0.00006 3.13915 D59 -3.13389 0.00000 -0.00002 -0.00025 -0.00027 -3.13416 D60 0.00294 0.00000 -0.00001 -0.00009 -0.00010 0.00285 D61 -0.00246 0.00000 0.00001 0.00007 0.00008 -0.00238 D62 3.13776 0.00000 0.00001 0.00014 0.00015 3.13792 D63 -3.13929 0.00000 0.00000 -0.00009 -0.00009 -3.13938 D64 0.00093 0.00000 0.00000 -0.00001 -0.00002 0.00091 D65 -0.00321 0.00000 0.00001 0.00018 0.00018 -0.00303 D66 -3.14101 0.00000 -0.00001 0.00010 0.00009 -3.14091 D67 3.13975 0.00000 0.00001 0.00010 0.00011 3.13986 D68 0.00195 0.00000 -0.00001 0.00003 0.00002 0.00197 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010290 0.001800 NO RMS Displacement 0.002771 0.001200 NO Predicted change in Energy=-2.263412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409221 0.859351 -0.027918 2 6 0 2.285069 0.989865 1.354413 3 6 0 1.366952 0.212243 2.082082 4 6 0 0.580770 -0.714037 1.371069 5 6 0 0.703225 -0.845417 -0.008958 6 6 0 1.616943 -0.058950 -0.717280 7 1 0 1.711600 -0.165991 -1.794447 8 1 0 0.086388 -1.568979 -0.535772 9 1 0 -0.125758 -1.344774 1.903116 10 6 0 1.275120 0.404174 3.537133 11 6 0 0.379380 -0.140349 4.378966 12 6 0 0.313733 0.149017 5.825128 13 6 0 1.128191 -0.398366 6.744174 14 6 0 1.086864 -0.210049 8.202028 15 6 0 0.236792 0.712462 8.840845 16 6 0 0.232755 0.839891 10.226655 17 6 0 1.080080 0.053014 11.012926 18 6 0 1.933979 -0.861669 10.396237 19 6 0 1.936561 -0.988263 9.008005 20 1 0 2.604376 -1.703834 8.533494 21 1 0 2.600143 -1.477043 10.995298 22 1 0 1.075783 0.156895 12.094556 23 1 0 -0.431253 1.560359 10.697374 24 1 0 -0.419913 1.342681 8.247932 25 1 0 1.918019 -1.059597 6.388014 26 1 0 -0.538049 0.750509 6.149572 27 1 0 -0.440290 -0.741248 3.979227 28 1 0 2.030146 1.065416 3.962241 29 1 0 2.905708 1.708147 1.885507 30 1 0 3.126140 1.474541 -0.565418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394019 0.000000 3 C 2.440733 1.406107 0.000000 4 C 2.788539 2.410020 1.407699 0.000000 5 C 2.411850 2.780157 2.435494 1.391665 0.000000 6 C 1.395063 2.416261 2.823556 2.421569 1.398260 7 H 2.158385 3.402968 3.910157 3.405823 2.160188 8 H 3.398567 3.867129 3.415518 2.147413 1.086997 9 H 3.874685 3.400545 2.164374 1.086317 2.143035 10 C 3.768682 2.475338 1.470525 2.534630 3.803065 11 C 4.953815 3.749260 2.524934 3.068732 4.455993 12 C 6.257300 4.957871 3.888915 4.544757 5.931034 13 C 7.006007 5.684635 4.707967 5.410136 6.781243 14 C 8.403824 7.054453 6.140888 6.868197 8.244463 15 C 9.132140 7.766534 6.870834 7.612540 8.997976 16 C 10.483018 9.107753 8.247085 8.997622 10.384093 17 C 11.149755 9.778372 8.936869 9.685199 11.064860 18 C 10.575952 9.236125 8.402379 9.127246 10.477743 19 C 9.234988 7.912769 7.052239 7.761196 9.102041 20 H 8.939004 7.674450 6.842755 7.508329 8.793449 21 H 11.269715 9.956484 9.155319 9.863358 11.184405 22 H 12.215805 10.840059 10.016860 10.770178 12.150658 23 H 11.117176 9.746527 8.903607 9.652825 11.031789 24 H 8.759412 7.413636 6.518319 7.247255 8.615419 25 H 6.714747 5.447215 4.523527 5.203593 6.514818 26 H 6.845410 5.569635 4.523630 5.121596 6.481916 27 H 5.170961 4.161007 2.788266 2.801034 4.150192 28 H 4.013419 2.621347 2.168577 3.461404 4.602437 29 H 2.151313 1.087742 2.155027 3.396611 3.867897 30 H 1.086893 2.151293 3.420146 3.875405 3.400349 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157715 2.488766 0.000000 9 H 3.399533 4.293878 2.458343 0.000000 10 C 4.293175 5.379717 4.679207 2.773318 0.000000 11 C 5.244988 6.315576 5.126547 2.799221 1.344447 12 C 6.674182 7.753141 6.592743 4.219804 2.494853 13 C 7.485144 8.561683 7.446698 5.089590 3.309195 14 C 8.936322 10.016074 8.899258 6.514165 4.708923 15 C 9.688015 10.772938 9.651350 7.245395 5.413181 16 C 11.067682 12.153423 11.029684 8.612932 6.784252 17 C 11.743018 12.824804 11.704304 9.294972 7.486577 18 C 11.146978 12.212542 11.109577 8.752657 7.005980 19 C 9.774811 10.836038 9.738792 7.406734 5.683910 20 H 9.447618 10.479904 9.413291 7.179448 5.583390 21 H 11.839009 12.887434 11.802246 9.492935 7.805055 22 H 12.825076 13.907298 12.786037 10.371315 8.563316 23 H 11.709466 12.791314 11.672373 9.266721 7.451009 24 H 9.299912 10.376359 9.267555 6.896785 5.093678 25 H 7.181722 8.233699 7.180053 4.936868 3.268557 26 H 7.242435 8.307126 7.103786 4.753166 3.198807 27 H 5.172515 6.188446 4.620362 2.184814 2.109519 28 H 4.830408 5.895532 5.563305 3.833658 1.089964 29 H 3.399712 4.298878 4.954868 4.302375 2.662149 30 H 2.156926 2.490538 4.301626 4.961556 4.626325 11 12 13 14 15 11 C 0.000000 12 C 1.476289 0.000000 13 C 2.494294 1.344476 0.000000 14 C 3.888598 2.525136 1.470547 0.000000 15 C 4.544886 3.068866 2.534672 1.407742 0.000000 16 C 5.931091 4.456153 3.802994 2.435363 1.391662 17 C 6.673665 5.244974 4.292820 2.823189 2.421558 18 C 6.256567 4.953960 3.768488 2.440649 2.788830 19 C 4.956993 3.749358 2.475150 1.406130 2.410316 20 H 4.965400 4.001918 2.661773 2.155019 3.396822 21 H 7.105941 5.882380 4.626255 3.420182 3.875697 22 H 7.752656 6.315577 5.379373 3.909802 3.405759 23 H 6.593317 5.126956 4.679345 3.415521 2.147537 24 H 4.219852 2.798758 2.772933 2.164129 1.086270 25 H 2.692341 2.085982 1.089910 2.168686 3.461661 26 H 2.184113 1.092057 2.109460 2.788474 2.800853 27 H 1.092122 2.183684 3.197286 4.521772 5.119282 28 H 2.086278 2.693735 3.270372 4.526851 5.209748 29 H 4.002076 4.966874 5.586020 6.847343 7.516065 30 H 5.882133 7.106738 7.805749 9.157761 9.869492 16 17 18 19 20 16 C 0.000000 17 C 1.398342 0.000000 18 C 2.412100 1.395024 0.000000 19 C 2.780326 2.416097 1.393994 0.000000 20 H 3.868064 3.399643 2.151391 1.087740 0.000000 21 H 3.400518 2.156843 1.086892 2.151413 2.472232 22 H 2.160147 1.086616 2.158301 3.402811 4.298845 23 H 1.086995 2.157729 3.398710 3.867298 4.955036 24 H 2.143389 3.399766 3.874942 3.400585 4.302223 25 H 4.602536 4.830099 4.013139 2.621028 2.342907 26 H 4.150269 5.172722 5.171479 4.161449 4.645612 27 H 6.479456 7.239841 6.843221 5.567679 5.562186 28 H 6.521071 7.186080 6.717083 5.448495 5.375393 29 H 8.801892 9.454215 8.943195 7.677230 7.478513 30 H 11.191215 11.843359 11.271069 9.956452 9.652176 21 22 23 24 25 21 H 0.000000 22 H 2.490340 0.000000 23 H 4.301620 2.488571 0.000000 24 H 4.961814 4.294148 2.459122 0.000000 25 H 4.676176 5.895239 5.563618 3.833557 0.000000 26 H 6.187996 6.188672 4.620581 2.183515 3.060328 27 H 7.681854 8.304439 7.101478 4.750266 3.386033 28 H 7.500193 8.238372 7.187870 4.944372 3.226860 29 H 9.655418 10.487121 9.423703 7.188448 5.376663 30 H 11.943143 12.892444 11.811558 9.500896 7.498774 26 27 28 29 30 26 H 0.000000 27 H 2.635393 0.000000 28 H 3.388098 3.060617 0.000000 29 H 5.564062 4.645310 2.343616 0.000000 30 H 7.683853 6.187321 4.676353 2.471880 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3898563 0.1455255 0.1448341 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.1989355162 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000107 -0.000186 -0.000043 Rot= 1.000000 0.000002 0.000011 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103532926 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001419 -0.000000039 -0.000001497 2 6 -0.000002076 0.000000812 0.000000963 3 6 -0.000000322 0.000000427 -0.000004457 4 6 -0.000002782 0.000000294 0.000002485 5 6 0.000000727 0.000002218 -0.000001916 6 6 -0.000002590 -0.000000565 0.000000513 7 1 -0.000002386 0.000001152 -0.000000031 8 1 -0.000001767 -0.000000078 0.000000568 9 1 -0.000000816 0.000000215 0.000000210 10 6 0.003221102 -0.003868576 0.000927545 11 6 -0.003178364 0.007831451 -0.001720033 12 6 -0.003336775 -0.007822622 0.001424119 13 6 0.003298353 0.003859367 -0.000630147 14 6 0.000000338 -0.000000645 -0.000000299 15 6 0.000001132 0.000001170 0.000003515 16 6 0.000002297 -0.000001092 -0.000001276 17 6 0.000002510 -0.000001836 0.000000343 18 6 0.000000334 0.000000323 0.000000489 19 6 0.000000723 -0.000001016 -0.000001523 20 1 0.000001354 0.000000205 -0.000000282 21 1 0.000001894 -0.000000670 -0.000000701 22 1 0.000001811 -0.000000239 0.000000000 23 1 0.000000998 -0.000000254 0.000000220 24 1 0.000001335 -0.000000100 0.000001583 25 1 0.000001081 0.000001628 -0.000000709 26 1 -0.000001852 -0.000002210 -0.000000983 27 1 -0.000002392 0.000000261 0.000001665 28 1 0.000000171 -0.000000809 -0.000000007 29 1 -0.000000963 0.000000319 -0.000000379 30 1 -0.000001655 0.000000909 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007831451 RMS 0.001494882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284867 RMS 0.000621507 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.06D-07 DEPred=-2.26D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.08D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00081 0.00118 0.00990 0.01723 0.01813 Eigenvalues --- 0.01964 0.02024 0.02061 0.02086 0.02101 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02337 Eigenvalues --- 0.02370 0.02481 0.02534 0.02574 0.02607 Eigenvalues --- 0.02661 0.02722 0.02771 0.02857 0.02918 Eigenvalues --- 0.03000 0.11416 0.11928 0.11968 0.12347 Eigenvalues --- 0.12866 0.13208 0.13591 0.13893 0.14582 Eigenvalues --- 0.14723 0.15424 0.15804 0.15910 0.15998 Eigenvalues --- 0.16355 0.16654 0.19052 0.20564 0.20827 Eigenvalues --- 0.21907 0.22078 0.22235 0.22738 0.22978 Eigenvalues --- 0.23840 0.25048 0.32868 0.33798 0.34076 Eigenvalues --- 0.34792 0.34857 0.34989 0.35083 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35229 Eigenvalues --- 0.35324 0.35377 0.35430 0.35749 0.36842 Eigenvalues --- 0.38479 0.41815 0.42131 0.42327 0.42905 Eigenvalues --- 0.44859 0.45617 0.46516 0.47776 0.48780 Eigenvalues --- 0.48982 0.57692 0.601281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.79515919D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89332 0.10668 Iteration 1 RMS(Cart)= 0.00098217 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 0.00000 0.00000 0.00000 0.00000 2.63432 R2 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65716 0.00000 0.00000 0.00000 0.00000 2.65715 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R7 2.77889 0.00000 0.00001 0.00000 0.00001 2.77890 R8 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R9 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R10 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54064 0.00000 -0.00001 0.00002 0.00000 2.54064 R14 2.05973 0.00000 0.00000 0.00000 0.00000 2.05973 R15 2.78978 0.00000 0.00002 -0.00002 0.00001 2.78979 R16 2.06381 0.00000 0.00001 -0.00001 0.00000 2.06381 R17 2.54069 0.00000 -0.00001 0.00001 0.00000 2.54069 R18 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R19 2.77893 0.00000 0.00001 0.00000 0.00000 2.77894 R20 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R21 2.66025 0.00000 0.00000 0.00000 0.00000 2.66024 R22 2.65720 0.00000 0.00000 0.00000 0.00000 2.65720 R23 2.62986 0.00000 0.00000 0.00000 0.00000 2.62986 R24 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R25 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63621 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63427 0.00000 0.00000 0.00000 0.00000 2.63427 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A2 2.08994 0.00000 0.00000 -0.00001 0.00000 2.08993 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 2.11711 0.00000 0.00000 0.00000 0.00000 2.11711 A5 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A6 2.07724 0.00000 0.00000 0.00000 0.00000 2.07725 A7 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 A8 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A9 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15409 A10 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A11 2.09198 0.00000 0.00000 0.00000 0.00001 2.09199 A12 2.08070 0.00000 0.00000 0.00000 0.00000 2.08069 A13 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A14 2.08691 0.00000 0.00000 -0.00001 -0.00001 2.08691 A15 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A17 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22473 0.00000 0.00001 -0.00001 0.00000 2.22472 A20 2.00627 0.00000 0.00000 0.00001 0.00001 2.00627 A21 2.05219 0.00000 -0.00001 0.00001 0.00000 2.05219 A22 2.16955 0.00009 0.00001 -0.00004 -0.00003 2.16953 A23 2.08714 0.00031 0.00006 -0.00004 0.00002 2.08716 A24 2.01864 -0.00009 -0.00008 0.00008 0.00000 2.01864 A25 2.16867 0.00008 0.00000 -0.00002 -0.00001 2.16865 A26 2.01936 -0.00009 -0.00007 0.00009 0.00002 2.01938 A27 2.08709 0.00031 0.00005 -0.00007 -0.00002 2.08706 A28 2.22498 0.00000 -0.00001 -0.00006 -0.00007 2.22490 A29 2.05174 0.00000 0.00000 0.00003 0.00003 2.05177 A30 2.00646 0.00000 0.00001 0.00004 0.00005 2.00651 A31 2.15407 0.00000 -0.00001 -0.00003 -0.00004 2.15403 A32 2.07189 0.00000 0.00001 0.00003 0.00003 2.07192 A33 2.05722 0.00000 0.00000 0.00001 0.00001 2.05723 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.09158 0.00000 0.00000 -0.00002 -0.00002 2.09156 A36 2.08134 0.00000 0.00001 0.00001 0.00002 2.08136 A37 2.10208 0.00000 0.00000 0.00000 0.00000 2.10208 A38 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08438 0.00000 0.00000 0.00000 0.00000 2.08438 A41 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A42 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A43 2.09545 0.00000 0.00000 0.00000 0.00000 2.09546 A44 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A45 2.09017 0.00000 0.00000 -0.00001 0.00000 2.09017 A46 2.11699 0.00000 0.00000 -0.00001 -0.00001 2.11698 A47 2.07720 0.00000 0.00000 0.00001 0.00001 2.07721 A48 2.08899 0.00000 0.00000 0.00000 0.00000 2.08899 D1 -0.00319 0.00000 0.00000 0.00002 0.00002 -0.00317 D2 -3.14117 0.00000 -0.00001 0.00000 0.00000 -3.14117 D3 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D4 0.00186 0.00000 0.00000 -0.00001 -0.00001 0.00185 D5 -0.00243 0.00000 0.00000 0.00000 0.00001 -0.00242 D6 -3.13916 0.00000 0.00000 -0.00002 -0.00002 -3.13918 D7 3.13771 0.00000 0.00000 0.00002 0.00002 3.13773 D8 0.00099 0.00000 0.00000 -0.00001 -0.00001 0.00098 D9 0.00878 0.00000 0.00000 -0.00004 -0.00004 0.00874 D10 -3.13286 0.00000 0.00000 -0.00002 -0.00002 -3.13288 D11 -3.13640 0.00000 0.00000 -0.00002 -0.00002 -3.13642 D12 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D13 -0.00899 0.00000 0.00001 0.00004 0.00004 -0.00894 D14 3.12163 0.00000 0.00000 0.00008 0.00008 3.12170 D15 3.13266 0.00000 0.00000 0.00001 0.00001 3.13268 D16 -0.01991 0.00000 -0.00001 0.00006 0.00005 -0.01986 D17 3.01770 0.00000 0.00001 0.00055 0.00055 3.01825 D18 -0.12637 0.00000 -0.00001 0.00051 0.00051 -0.12587 D19 -0.12395 0.00000 0.00001 0.00057 0.00058 -0.12337 D20 3.01517 0.00000 0.00000 0.00054 0.00053 3.01570 D21 0.00365 0.00000 -0.00001 -0.00001 -0.00002 0.00363 D22 3.13972 0.00000 0.00000 0.00001 0.00000 3.13972 D23 -3.12703 0.00000 0.00000 -0.00006 -0.00006 -3.12709 D24 0.00903 0.00000 0.00000 -0.00004 -0.00004 0.00900 D25 0.00220 0.00000 0.00000 -0.00001 0.00000 0.00219 D26 3.13893 0.00000 0.00001 0.00002 0.00002 3.13895 D27 -3.13385 0.00000 0.00000 -0.00003 -0.00003 -3.13387 D28 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D29 -3.09116 -0.00133 0.00010 0.00000 0.00009 -3.09107 D30 -0.08994 0.00133 -0.00004 0.00005 0.00001 -0.08993 D31 0.05296 -0.00133 0.00011 0.00003 0.00014 0.05310 D32 3.05419 0.00133 -0.00003 0.00009 0.00006 3.05425 D33 -1.38230 0.00528 0.00000 0.00000 0.00000 -1.38230 D34 1.89653 0.00269 0.00016 -0.00003 0.00012 1.89666 D35 1.89468 0.00269 0.00012 -0.00004 0.00008 1.89476 D36 -1.10967 0.00009 0.00028 -0.00008 0.00020 -1.10947 D37 -3.08843 -0.00133 0.00009 -0.00013 -0.00003 -3.08846 D38 0.05535 -0.00133 0.00006 -0.00022 -0.00015 0.05520 D39 -0.08907 0.00133 -0.00008 -0.00008 -0.00016 -0.08922 D40 3.05472 0.00133 -0.00011 -0.00017 -0.00028 3.05444 D41 -0.12038 0.00000 -0.00055 -0.00135 -0.00190 -0.12228 D42 3.02044 0.00000 -0.00054 -0.00131 -0.00185 3.01859 D43 3.01907 0.00000 -0.00052 -0.00126 -0.00178 3.01729 D44 -0.12329 0.00000 -0.00051 -0.00122 -0.00173 -0.12502 D45 3.13219 0.00000 -0.00002 -0.00006 -0.00009 3.13210 D46 -0.01996 0.00000 -0.00007 -0.00016 -0.00022 -0.02019 D47 -0.00863 0.00000 -0.00004 -0.00010 -0.00013 -0.00877 D48 3.12240 0.00000 -0.00008 -0.00019 -0.00027 3.12212 D49 -3.13244 0.00000 0.00003 0.00007 0.00010 -3.13234 D50 0.00547 0.00000 0.00002 0.00003 0.00005 0.00552 D51 0.00842 0.00000 0.00004 0.00010 0.00014 0.00857 D52 -3.13685 0.00000 0.00003 0.00006 0.00009 -3.13676 D53 0.00349 0.00000 0.00001 0.00003 0.00005 0.00354 D54 3.13982 0.00000 0.00000 -0.00001 -0.00002 3.13980 D55 -3.12760 0.00000 0.00006 0.00013 0.00018 -3.12742 D56 0.00873 0.00000 0.00004 0.00008 0.00012 0.00885 D57 0.00215 0.00000 0.00001 0.00003 0.00004 0.00219 D58 3.13915 0.00000 -0.00001 -0.00002 -0.00003 3.13912 D59 -3.13416 0.00000 0.00003 0.00008 0.00010 -3.13406 D60 0.00285 0.00000 0.00001 0.00002 0.00003 0.00288 D61 -0.00238 0.00000 -0.00001 -0.00002 -0.00003 -0.00241 D62 3.13792 0.00000 -0.00002 -0.00004 -0.00006 3.13786 D63 -3.13938 0.00000 0.00001 0.00003 0.00004 -3.13935 D64 0.00091 0.00000 0.00000 0.00001 0.00002 0.00093 D65 -0.00303 0.00000 -0.00002 -0.00004 -0.00006 -0.00309 D66 -3.14091 0.00000 -0.00001 0.00000 -0.00001 -3.14092 D67 3.13986 0.00000 -0.00001 -0.00003 -0.00004 3.13982 D68 0.00197 0.00000 0.00000 0.00001 0.00001 0.00198 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003658 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-2.218669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408812 0.859915 -0.027861 2 6 0 2.284571 0.990315 1.354475 3 6 0 1.366738 0.212300 2.082080 4 6 0 0.580901 -0.714218 1.370996 5 6 0 0.703446 -0.845483 -0.009035 6 6 0 1.616896 -0.058647 -0.717290 7 1 0 1.711611 -0.165586 -1.794462 8 1 0 0.086875 -1.569234 -0.535901 9 1 0 -0.125451 -1.345206 1.902979 10 6 0 1.274802 0.404108 3.537145 11 6 0 0.379609 -0.141275 4.379005 12 6 0 0.313722 0.148103 5.825158 13 6 0 1.128756 -0.398436 6.744194 14 6 0 1.087241 -0.209998 8.202029 15 6 0 0.237832 0.713341 8.840529 16 6 0 0.233454 0.840823 10.226333 17 6 0 1.079811 0.053208 11.012905 18 6 0 1.933121 -0.862233 10.396522 19 6 0 1.936053 -0.988876 9.008295 20 1 0 2.603413 -1.705030 8.534025 21 1 0 2.598570 -1.478150 10.995820 22 1 0 1.075272 0.157152 12.094529 23 1 0 -0.430016 1.561950 10.696804 24 1 0 -0.417977 1.344242 8.247349 25 1 0 1.919139 -1.059023 6.388072 26 1 0 -0.538701 0.748668 6.149634 27 1 0 -0.439522 -0.742940 3.979314 28 1 0 2.029260 1.066003 3.962243 29 1 0 2.904928 1.708802 1.885621 30 1 0 3.125512 1.475406 -0.565306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394020 0.000000 3 C 2.440732 1.406106 0.000000 4 C 2.788540 2.410020 1.407699 0.000000 5 C 2.411847 2.780156 2.435493 1.391666 0.000000 6 C 1.395062 2.416262 2.823555 2.421569 1.398258 7 H 2.158385 3.402969 3.910156 3.405823 2.160186 8 H 3.398567 3.867128 3.415515 2.147411 1.086997 9 H 3.874685 3.400547 2.164378 1.086316 2.143033 10 C 3.768687 2.475342 1.470529 2.534630 3.803067 11 C 4.953838 3.749288 2.524936 3.068697 4.455971 12 C 6.257308 4.957880 3.888906 4.544726 5.931012 13 C 7.005905 5.684506 4.707965 5.410279 6.781360 14 C 8.403710 7.054314 6.140865 6.868306 8.244556 15 C 9.131428 7.765749 6.870379 7.612460 8.997862 16 C 10.482416 9.107102 8.246710 8.997548 10.383992 17 C 11.149688 9.778287 8.936849 9.685260 11.064921 18 C 10.576381 9.236562 8.402699 9.127460 10.477977 19 C 9.235455 7.913256 7.052616 7.761456 9.102314 20 H 8.939950 7.675447 6.843472 7.508745 8.793894 21 H 11.270496 9.957281 9.155861 9.863661 11.184749 22 H 12.215749 10.839987 10.016842 10.770229 12.150712 23 H 11.116215 9.745505 8.902997 9.652647 11.031567 24 H 8.758105 7.412202 6.517441 7.247016 8.615125 25 H 6.714633 5.447057 4.523602 5.203924 6.515097 26 H 6.845556 5.569812 4.523647 5.121418 6.481778 27 H 5.171034 4.161085 2.788289 2.800965 4.150159 28 H 4.013410 2.621329 2.168584 3.461429 4.602457 29 H 2.151314 1.087742 2.155027 3.396611 3.867896 30 H 1.086893 2.151292 3.420143 3.875406 3.400348 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157716 2.488769 0.000000 9 H 3.399531 4.293876 2.458334 0.000000 10 C 4.293179 5.379720 4.679204 2.773320 0.000000 11 C 5.244991 6.315578 5.126506 2.799150 1.344449 12 C 6.674176 7.753135 6.592706 4.219755 2.494838 13 C 7.485150 8.561693 7.446883 5.089870 3.309165 14 C 8.936313 10.016069 8.899420 6.514396 4.708869 15 C 9.687605 10.772538 9.651445 7.245633 5.412653 16 C 11.067332 12.153079 11.029758 8.613116 6.783831 17 C 11.743017 12.824808 11.704409 9.295105 7.486531 18 C 11.147312 12.212882 11.109742 8.752786 7.006288 19 C 9.775182 10.836408 9.738992 7.406908 5.684289 20 H 9.448313 10.480594 9.413552 7.179620 5.584128 21 H 11.839578 12.888012 11.802437 9.493036 7.805581 22 H 12.825078 13.907306 12.786129 10.371428 8.563272 23 H 11.708874 12.790727 11.672411 9.266914 7.450351 24 H 9.299116 10.375582 9.267616 6.897082 5.092679 25 H 7.181801 8.233782 7.180454 4.937440 3.268594 26 H 7.242444 8.307131 7.103548 4.752806 3.198845 27 H 5.172542 6.188473 4.620284 2.184613 2.109535 28 H 4.830415 5.895538 5.563330 3.833703 1.089964 29 H 3.399713 4.298878 4.954868 4.302378 2.662155 30 H 2.156929 2.490542 4.301629 4.961556 4.626328 11 12 13 14 15 11 C 0.000000 12 C 1.476292 0.000000 13 C 2.494288 1.344475 0.000000 14 C 3.888570 2.525091 1.470549 0.000000 15 C 4.544850 3.068830 2.534643 1.407741 0.000000 16 C 5.931031 4.456080 3.802976 2.435362 1.391662 17 C 6.673585 5.244867 4.292817 2.823183 2.421554 18 C 6.256492 4.953848 3.768503 2.440640 2.788826 19 C 4.956942 3.749272 2.475177 1.406129 2.410320 20 H 4.965362 4.001843 2.661822 2.155022 3.396827 21 H 7.105861 5.882260 4.626279 3.420175 3.875693 22 H 7.752568 6.315462 5.379370 3.909795 3.405755 23 H 6.593259 5.126895 4.679318 3.415520 2.147537 24 H 4.219833 2.798776 2.772866 2.164116 1.086270 25 H 2.692353 2.085998 1.089909 2.168717 3.461591 26 H 2.184129 1.092057 2.109447 2.788379 2.800923 27 H 1.092121 2.183683 3.197302 4.521765 5.119666 28 H 2.086279 2.693708 3.270281 4.526738 5.208767 29 H 4.002123 4.966899 5.585783 6.847100 7.514991 30 H 5.882164 7.106752 7.805582 9.157582 9.868596 16 17 18 19 20 16 C 0.000000 17 C 1.398339 0.000000 18 C 2.412101 1.395026 0.000000 19 C 2.780335 2.416103 1.393995 0.000000 20 H 3.868072 3.399649 2.151394 1.087740 0.000000 21 H 3.400518 2.156845 1.086892 2.151412 2.472232 22 H 2.160143 1.086616 2.158304 3.402817 4.298851 23 H 1.086996 2.157730 3.398713 3.867307 4.955044 24 H 2.143402 3.399770 3.874937 3.400579 4.302213 25 H 4.602521 4.830177 4.013302 2.621216 2.343218 26 H 4.150204 5.172491 5.171167 4.161179 4.645303 27 H 6.479696 7.239726 6.842823 5.567270 5.561516 28 H 6.520311 7.186031 6.717685 5.449207 5.376753 29 H 8.801002 9.454066 8.943717 7.677803 7.479735 30 H 11.190450 11.843248 11.271559 9.956974 9.653269 21 22 23 24 25 21 H 0.000000 22 H 2.490344 0.000000 23 H 4.301622 2.488570 0.000000 24 H 4.961809 4.294155 2.459141 0.000000 25 H 4.676391 5.895324 5.563560 3.833367 0.000000 26 H 6.187626 6.188423 4.620606 2.183963 3.060323 27 H 7.681269 8.304305 7.101922 4.751097 3.386046 28 H 7.501202 8.238335 7.186676 4.942521 3.226842 29 H 9.656409 10.486994 9.422334 7.186528 5.376309 30 H 11.944070 12.892351 11.810352 9.499285 7.498543 26 27 28 29 30 26 H 0.000000 27 H 2.635341 0.000000 28 H 3.388185 3.060629 0.000000 29 H 5.564372 4.645420 2.343575 0.000000 30 H 7.684076 6.187414 4.676332 2.471877 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3899637 0.1455213 0.1448394 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.2004340301 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000091 0.000084 0.000021 Rot= 1.000000 -0.000001 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.103532946 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001555 0.000000590 -0.000000528 2 6 -0.000001688 0.000000256 0.000000037 3 6 -0.000000998 0.000000520 -0.000000070 4 6 -0.000000824 0.000000377 -0.000000817 5 6 -0.000001734 0.000000570 0.000001193 6 6 -0.000001204 0.000000838 -0.000000405 7 1 -0.000002080 0.000000823 -0.000000220 8 1 -0.000001557 0.000000410 0.000000091 9 1 -0.000000459 -0.000000084 -0.000000682 10 6 0.003223533 -0.003870730 0.000922868 11 6 -0.003188857 0.007838797 -0.001715751 12 6 -0.003329153 -0.007833704 0.001418729 13 6 0.003296426 0.003865482 -0.000625302 14 6 0.000000548 -0.000000113 0.000000131 15 6 0.000000521 0.000000016 0.000000817 16 6 0.000001465 -0.000000762 0.000000509 17 6 0.000002166 -0.000000957 0.000000022 18 6 0.000001595 -0.000000333 -0.000000378 19 6 0.000001282 -0.000000477 -0.000000226 20 1 0.000001134 -0.000000127 -0.000000517 21 1 0.000001696 -0.000000590 -0.000000445 22 1 0.000002053 -0.000000785 -0.000000027 23 1 0.000001416 -0.000000578 0.000000482 24 1 0.000000825 -0.000000624 0.000000074 25 1 0.000000220 0.000000028 -0.000000337 26 1 -0.000000274 -0.000000163 0.000000098 27 1 -0.000001504 0.000000409 0.000001731 28 1 -0.000000280 -0.000000129 -0.000000387 29 1 -0.000001031 0.000000326 -0.000000253 30 1 -0.000001680 0.000000713 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007838797 RMS 0.001496096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005287055 RMS 0.000621762 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.06D-08 DEPred=-2.22D-08 R= 9.27D-01 Trust test= 9.27D-01 RLast= 3.86D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00106 0.00118 0.01005 0.01723 0.01813 Eigenvalues --- 0.01964 0.02025 0.02061 0.02085 0.02102 Eigenvalues --- 0.02147 0.02159 0.02173 0.02232 0.02338 Eigenvalues --- 0.02371 0.02481 0.02535 0.02574 0.02607 Eigenvalues --- 0.02663 0.02722 0.02771 0.02857 0.02925 Eigenvalues --- 0.02994 0.11314 0.11928 0.11965 0.12344 Eigenvalues --- 0.12841 0.13188 0.13587 0.13882 0.14584 Eigenvalues --- 0.14722 0.15410 0.15798 0.15905 0.15990 Eigenvalues --- 0.16169 0.16643 0.19022 0.20576 0.20836 Eigenvalues --- 0.21904 0.22086 0.22237 0.22740 0.23024 Eigenvalues --- 0.23902 0.25278 0.32848 0.33824 0.34067 Eigenvalues --- 0.34787 0.34857 0.34989 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35370 0.35426 0.35747 0.36856 Eigenvalues --- 0.38551 0.41831 0.42120 0.42317 0.42951 Eigenvalues --- 0.44867 0.45617 0.46518 0.47778 0.48785 Eigenvalues --- 0.48984 0.57675 0.601151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.79620048D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73182 0.23844 0.02973 Iteration 1 RMS(Cart)= 0.00017307 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 0.00000 0.00000 0.00000 0.00000 2.63432 R2 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65715 0.00000 0.00000 0.00000 0.00000 2.65715 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R7 2.77890 0.00000 0.00000 0.00000 0.00000 2.77890 R8 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R9 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R10 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54064 0.00000 0.00000 0.00000 0.00000 2.54064 R14 2.05973 0.00000 0.00000 0.00000 0.00000 2.05973 R15 2.78979 0.00000 0.00000 0.00000 0.00000 2.78979 R16 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R17 2.54069 0.00000 0.00000 0.00000 0.00000 2.54069 R18 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R19 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R20 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R21 2.66024 0.00000 0.00000 0.00000 0.00000 2.66025 R22 2.65720 0.00000 0.00000 0.00000 0.00000 2.65720 R23 2.62986 0.00000 0.00000 0.00000 0.00000 2.62986 R24 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R25 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R29 2.63427 0.00000 0.00000 0.00000 0.00000 2.63427 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A2 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 2.11711 0.00000 0.00000 0.00000 0.00000 2.11711 A5 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A6 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A7 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 A8 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A9 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A10 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A11 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A12 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A13 2.10219 0.00000 0.00000 0.00000 0.00000 2.10220 A14 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A15 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A17 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22472 0.00000 0.00000 0.00000 0.00000 2.22472 A20 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A21 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 A22 2.16953 0.00009 0.00001 -0.00001 0.00000 2.16953 A23 2.08716 0.00031 0.00001 0.00000 0.00001 2.08717 A24 2.01864 -0.00009 -0.00002 0.00001 -0.00001 2.01862 A25 2.16865 0.00009 0.00000 -0.00001 -0.00001 2.16865 A26 2.01938 -0.00009 -0.00002 0.00001 -0.00001 2.01937 A27 2.08706 0.00031 0.00002 0.00000 0.00001 2.08708 A28 2.22490 0.00000 0.00002 0.00000 0.00001 2.22492 A29 2.05177 0.00000 -0.00001 0.00000 -0.00001 2.05176 A30 2.00651 0.00000 -0.00001 0.00000 -0.00001 2.00650 A31 2.15403 0.00000 0.00001 0.00000 0.00001 2.15404 A32 2.07192 0.00000 -0.00001 0.00000 -0.00001 2.07192 A33 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A36 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A37 2.10208 0.00000 0.00000 0.00000 0.00000 2.10208 A38 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08438 0.00000 0.00000 0.00000 0.00000 2.08438 A41 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A42 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A43 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A44 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A45 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A46 2.11698 0.00000 0.00000 0.00000 0.00000 2.11698 A47 2.07721 0.00000 0.00000 0.00000 0.00000 2.07721 A48 2.08899 0.00000 0.00000 0.00000 0.00000 2.08899 D1 -0.00317 0.00000 -0.00001 0.00000 -0.00001 -0.00318 D2 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14118 D3 3.13986 0.00000 0.00000 0.00000 -0.00001 3.13985 D4 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D5 -0.00242 0.00000 0.00000 -0.00001 -0.00001 -0.00243 D6 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13917 D7 3.13773 0.00000 0.00000 -0.00001 -0.00001 3.13772 D8 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D9 0.00874 0.00000 0.00001 0.00001 0.00002 0.00876 D10 -3.13288 0.00000 0.00000 0.00001 0.00002 -3.13286 D11 -3.13642 0.00000 0.00001 0.00001 0.00002 -3.13640 D12 0.00515 0.00000 0.00000 0.00001 0.00001 0.00516 D13 -0.00894 0.00000 -0.00001 -0.00002 -0.00002 -0.00897 D14 3.12170 0.00000 -0.00002 -0.00003 -0.00005 3.12165 D15 3.13268 0.00000 0.00000 -0.00001 -0.00002 3.13266 D16 -0.01986 0.00000 -0.00002 -0.00003 -0.00004 -0.01991 D17 3.01825 0.00000 -0.00015 -0.00018 -0.00033 3.01792 D18 -0.12587 0.00000 -0.00014 -0.00017 -0.00030 -0.12617 D19 -0.12337 0.00000 -0.00015 -0.00018 -0.00034 -0.12371 D20 3.01570 0.00000 -0.00014 -0.00017 -0.00031 3.01539 D21 0.00363 0.00000 0.00000 0.00001 0.00001 0.00364 D22 3.13972 0.00000 0.00000 0.00000 0.00000 3.13971 D23 -3.12709 0.00000 0.00002 0.00002 0.00004 -3.12705 D24 0.00900 0.00000 0.00001 0.00001 0.00002 0.00902 D25 0.00219 0.00000 0.00000 0.00001 0.00001 0.00220 D26 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D27 -3.13387 0.00000 0.00001 0.00001 0.00002 -3.13385 D28 0.00289 0.00000 0.00000 0.00001 0.00001 0.00290 D29 -3.09107 -0.00133 0.00000 0.00000 0.00001 -3.09106 D30 -0.08993 0.00133 -0.00001 -0.00001 -0.00003 -0.08996 D31 0.05310 -0.00133 -0.00001 -0.00001 -0.00002 0.05308 D32 3.05425 0.00133 -0.00002 -0.00003 -0.00006 3.05419 D33 -1.38230 0.00529 0.00000 0.00000 0.00000 -1.38230 D34 1.89666 0.00269 0.00001 0.00001 0.00002 1.89667 D35 1.89476 0.00269 0.00001 0.00002 0.00003 1.89479 D36 -1.10947 0.00009 0.00002 0.00003 0.00005 -1.10942 D37 -3.08846 -0.00133 0.00003 -0.00001 0.00002 -3.08844 D38 0.05520 -0.00133 0.00006 -0.00001 0.00005 0.05525 D39 -0.08922 0.00133 0.00002 -0.00001 0.00001 -0.08922 D40 3.05444 0.00133 0.00004 -0.00001 0.00003 3.05447 D41 -0.12228 0.00000 0.00036 -0.00005 0.00031 -0.12197 D42 3.01859 0.00000 0.00035 -0.00004 0.00030 3.01889 D43 3.01729 0.00000 0.00033 -0.00005 0.00028 3.01758 D44 -0.12502 0.00000 0.00032 -0.00005 0.00028 -0.12475 D45 3.13210 0.00000 0.00002 0.00000 0.00001 3.13212 D46 -0.02019 0.00000 0.00004 -0.00001 0.00004 -0.02015 D47 -0.00877 0.00000 0.00003 0.00000 0.00002 -0.00875 D48 3.12212 0.00000 0.00005 -0.00001 0.00004 3.12217 D49 -3.13234 0.00000 -0.00002 0.00000 -0.00001 -3.13236 D50 0.00552 0.00000 -0.00001 0.00000 0.00000 0.00552 D51 0.00857 0.00000 -0.00003 0.00001 -0.00002 0.00854 D52 -3.13676 0.00000 -0.00002 0.00001 -0.00001 -3.13677 D53 0.00354 0.00000 -0.00001 0.00000 -0.00001 0.00353 D54 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D55 -3.12742 0.00000 -0.00003 0.00000 -0.00003 -3.12745 D56 0.00885 0.00000 -0.00002 0.00000 -0.00002 0.00883 D57 0.00219 0.00000 -0.00001 0.00000 -0.00001 0.00218 D58 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D59 -3.13406 0.00000 -0.00002 0.00000 -0.00002 -3.13408 D60 0.00288 0.00000 -0.00001 0.00000 -0.00001 0.00287 D61 -0.00241 0.00000 0.00001 0.00000 0.00001 -0.00241 D62 3.13786 0.00000 0.00001 0.00000 0.00001 3.13787 D63 -3.13935 0.00000 -0.00001 0.00000 -0.00001 -3.13935 D64 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D65 -0.00309 0.00000 0.00001 0.00000 0.00001 -0.00308 D66 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14093 D67 3.13982 0.00000 0.00001 0.00000 0.00000 3.13982 D68 0.00198 0.00000 0.00000 0.00000 -0.00001 0.00197 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.759567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3444 -DE/DX = 0.0 ! ! R14 R(10,28) 1.09 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4763 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0921 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3445 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0921 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4705 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4077 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4061 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.394 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0695 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7444 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1861 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3015 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6808 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0174 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8514 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7284 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4202 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.92 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8622 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.215 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4469 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5709 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9814 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4086 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3462 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2446 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.4672 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.951 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5817 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3046 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.5856 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.6593 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2547 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7021 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.58 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.4776 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5578 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.9646 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4167 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7125 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8707 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9063 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8377 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2531 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.44 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5832 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.976 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4261 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2326 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3407 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0608 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1813 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7578 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.294 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0152 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1816 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9761 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9005 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1061 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1388 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8617 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7787 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0559 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5006 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5008 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7036 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.295 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5124 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.8605 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4891 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.138 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 172.933 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -7.2116 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -7.0685 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.7869 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2078 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8925 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.1691 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5156 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1257 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8488 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5578 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1654 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.1053 -DE/DX = -0.0013 ! ! D30 D(3,10,11,27) -5.1523 -DE/DX = 0.0013 ! ! D31 D(28,10,11,12) 3.0426 -DE/DX = -0.0013 ! ! D32 D(28,10,11,27) 174.9956 -DE/DX = 0.0013 ! ! D33 D(10,11,12,13) -79.1999 -DE/DX = 0.0053 ! ! D34 D(10,11,12,26) 108.6703 -DE/DX = 0.0027 ! ! D35 D(27,11,12,13) 108.5617 -DE/DX = 0.0027 ! ! D36 D(27,11,12,26) -63.568 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -176.9558 -DE/DX = -0.0013 ! ! D38 D(11,12,13,25) 3.1628 -DE/DX = -0.0013 ! ! D39 D(26,12,13,14) -5.112 -DE/DX = 0.0013 ! ! D40 D(26,12,13,25) 175.0065 -DE/DX = 0.0013 ! ! D41 D(12,13,14,15) -7.0059 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 172.9526 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.8782 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.1633 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.4564 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.1566 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.5024 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.8846 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.47 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3163 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4908 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7229 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.2028 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8975 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.1878 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.507 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1252 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8585 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.5683 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1649 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1383 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7862 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8712 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0532 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1768 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9617 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8984 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01610978 RMS(Int)= 0.00369525 Iteration 2 RMS(Cart)= 0.00012129 RMS(Int)= 0.00369483 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00369483 Iteration 1 RMS(Cart)= 0.00815424 RMS(Int)= 0.00187929 Iteration 2 RMS(Cart)= 0.00413804 RMS(Int)= 0.00210116 Iteration 3 RMS(Cart)= 0.00210301 RMS(Int)= 0.00235406 Iteration 4 RMS(Cart)= 0.00106958 RMS(Int)= 0.00250806 Iteration 5 RMS(Cart)= 0.00054420 RMS(Int)= 0.00259169 Iteration 6 RMS(Cart)= 0.00027694 RMS(Int)= 0.00263547 Iteration 7 RMS(Cart)= 0.00014095 RMS(Int)= 0.00265805 Iteration 8 RMS(Cart)= 0.00007174 RMS(Int)= 0.00266961 Iteration 9 RMS(Cart)= 0.00003651 RMS(Int)= 0.00267552 Iteration 10 RMS(Cart)= 0.00001859 RMS(Int)= 0.00267853 Iteration 11 RMS(Cart)= 0.00000946 RMS(Int)= 0.00268006 Iteration 12 RMS(Cart)= 0.00000482 RMS(Int)= 0.00268085 Iteration 13 RMS(Cart)= 0.00000245 RMS(Int)= 0.00268124 Iteration 14 RMS(Cart)= 0.00000125 RMS(Int)= 0.00268145 Iteration 15 RMS(Cart)= 0.00000063 RMS(Int)= 0.00268155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440207 0.839093 -0.004786 2 6 0 2.302619 0.968298 1.376403 3 6 0 1.360644 0.207298 2.091093 4 6 0 0.564312 -0.701037 1.368285 5 6 0 0.700161 -0.831078 -0.010621 6 6 0 1.637697 -0.061206 -0.705990 7 1 0 1.742706 -0.167173 -1.782308 8 1 0 0.075064 -1.540649 -0.546679 9 1 0 -0.160919 -1.318885 1.890243 10 6 0 1.255753 0.397058 3.545555 11 6 0 0.339640 -0.131846 4.375379 12 6 0 0.273626 0.139166 5.825092 13 6 0 1.110270 -0.391366 6.734073 14 6 0 1.081815 -0.205031 8.192496 15 6 0 0.220905 0.699968 8.841800 16 6 0 0.230024 0.826192 10.227701 17 6 0 1.101657 0.055647 11.003561 18 6 0 1.966548 -0.841405 10.376338 19 6 0 1.955939 -0.966818 8.988031 20 1 0 2.632453 -1.668595 8.505283 21 1 0 2.651572 -1.443892 10.967218 22 1 0 1.107557 0.158582 12.085278 23 1 0 -0.442758 1.533015 10.706612 24 1 0 -0.454746 1.317606 8.256946 25 1 0 1.909840 -1.035351 6.368133 26 1 0 -0.579614 0.734923 6.156225 27 1 0 -0.480019 -0.728219 3.968889 28 1 0 2.018805 1.041984 3.981308 29 1 0 2.931357 1.672502 1.916771 30 1 0 3.175562 1.441219 -0.532126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394025 0.000000 3 C 2.440764 1.406137 0.000000 4 C 2.788603 2.410073 1.407716 0.000000 5 C 2.411901 2.780191 2.435501 1.391671 0.000000 6 C 1.395080 2.416270 2.823566 2.421602 1.398290 7 H 2.158394 3.402977 3.910171 3.405857 2.160219 8 H 3.398635 3.867177 3.415534 2.147417 1.087012 9 H 3.874772 3.400626 2.164423 1.086341 2.143058 10 C 3.768719 2.475371 1.470534 2.534641 3.803076 11 C 4.953882 3.749328 2.524962 3.068724 4.455996 12 C 6.258710 4.959345 3.889601 4.544619 5.931176 13 C 6.978179 5.654645 4.688107 5.402374 6.771443 14 C 8.374417 7.023261 6.121674 6.861755 8.235820 15 C 9.121773 7.754849 6.863948 7.611450 8.996619 16 C 10.468470 9.091828 8.238066 8.996301 10.382236 17 C 11.117068 9.744609 8.917520 9.679868 11.057110 18 C 10.526926 9.186229 8.373302 9.117620 10.463879 19 C 9.185129 7.861409 7.021445 7.750341 9.086867 20 H 8.873936 7.608083 6.802816 7.493338 8.772446 21 H 11.208995 9.895664 9.120226 9.851294 11.166759 22 H 12.182311 10.805731 9.997508 10.765129 12.143154 23 H 11.114273 9.742115 8.901514 9.654508 11.034233 24 H 8.767322 7.420711 6.522742 7.250313 8.619937 25 H 6.664002 5.393167 4.487634 5.188514 6.495657 26 H 6.862087 5.586451 4.535228 5.127857 6.490006 27 H 5.174387 4.164401 2.790941 2.802590 4.152097 28 H 4.013438 2.621356 2.168592 3.461439 4.602465 29 H 2.151320 1.087756 2.155076 3.396679 3.867944 30 H 1.086918 2.151318 3.420200 3.875493 3.400428 6 7 8 9 10 6 C 0.000000 7 H 1.086608 0.000000 8 H 2.157766 2.488824 0.000000 9 H 3.399588 4.293933 2.458344 0.000000 10 C 4.293195 5.379740 4.679221 2.773351 0.000000 11 C 5.245022 6.315612 5.126537 2.799200 1.344474 12 C 6.675018 7.754004 6.592470 4.218741 2.495470 13 C 7.466038 8.542774 7.443241 5.093024 3.287769 14 C 8.916992 9.996746 8.897786 6.519467 4.689012 15 C 9.682303 10.767520 9.653246 7.248841 5.404894 16 C 11.059595 12.145588 11.032371 8.617854 6.774021 17 C 11.722396 12.803868 11.705131 9.302472 7.467407 18 C 11.114624 12.179383 11.107608 8.761730 6.978440 19 C 9.741430 10.802088 9.735382 7.415095 5.654287 20 H 9.403233 10.434580 9.407158 7.189157 5.546271 21 H 11.798455 12.845484 11.799049 9.503536 7.772933 22 H 12.804136 13.885946 12.787484 10.379339 8.544338 23 H 11.709711 12.792186 11.676990 9.270444 7.446884 24 H 9.306646 10.383640 9.271144 6.897269 5.096118 25 H 7.146064 8.198253 7.171913 4.941652 3.232115 26 H 7.255363 8.320292 7.108850 4.753108 3.209101 27 H 5.175338 6.191248 4.621527 2.184372 2.111484 28 H 4.830428 5.895555 5.563343 3.833726 1.089981 29 H 3.399732 4.298894 4.954931 4.302473 2.662207 30 H 2.156975 2.490574 4.301725 4.961668 4.626383 11 12 13 14 15 11 C 0.000000 12 C 1.476304 0.000000 13 C 2.494926 1.344501 0.000000 14 C 3.889288 2.525123 1.470554 0.000000 15 C 4.544769 3.068845 2.534658 1.407759 0.000000 16 C 5.931234 4.456106 3.802989 2.435371 1.391668 17 C 6.674475 5.244917 4.292834 2.823195 2.421587 18 C 6.257940 4.953922 3.768534 2.440674 2.788890 19 C 4.958443 3.749341 2.475203 1.406160 2.410373 20 H 4.967363 4.001935 2.661868 2.155071 3.396895 21 H 7.107660 5.882360 4.626331 3.420233 3.875781 22 H 7.753489 6.315516 5.379391 3.909811 3.405789 23 H 6.593058 5.126915 4.679338 3.415539 2.147543 24 H 4.218829 2.798778 2.772905 2.164163 1.086295 25 H 2.693123 2.086043 1.089927 2.168723 3.461627 26 H 2.183513 1.092060 2.111431 2.791104 2.802564 27 H 1.092125 2.183077 3.207605 4.533421 5.126039 28 H 2.086328 2.694489 3.233828 4.490780 5.193631 29 H 4.002177 4.968866 5.548181 6.806664 7.499894 30 H 5.882227 7.108502 7.773123 9.122114 9.856467 16 17 18 19 20 16 C 0.000000 17 C 1.398371 0.000000 18 C 2.412154 1.395043 0.000000 19 C 2.780368 2.416110 1.394001 0.000000 20 H 3.868120 3.399667 2.151399 1.087754 0.000000 21 H 3.400597 2.156890 1.086917 2.151438 2.472242 22 H 2.160175 1.086620 2.158313 3.402825 4.298866 23 H 1.087010 2.157780 3.398780 3.867355 4.955106 24 H 2.143427 3.399828 3.875025 3.400659 4.302309 25 H 4.602542 4.830179 4.013296 2.621200 2.343199 26 H 4.152200 5.175398 5.174660 4.164621 4.648908 27 H 6.487918 7.252775 6.859585 5.584139 5.581277 28 H 6.501057 7.150249 6.666806 5.395046 5.309440 29 H 8.779807 9.409132 8.877774 7.610530 7.393292 30 H 11.172661 11.802244 11.210115 9.895429 9.572914 21 22 23 24 25 21 H 0.000000 22 H 2.490375 0.000000 23 H 4.301718 2.488627 0.000000 24 H 4.961921 4.294212 2.459148 0.000000 25 H 4.676394 5.895327 5.563598 3.833443 0.000000 26 H 6.191401 6.191315 4.621872 2.183606 3.062050 27 H 7.700367 8.317606 7.107142 4.751154 3.400312 28 H 7.441970 8.202750 7.178448 4.947272 3.166090 29 H 9.576053 10.441108 9.416232 7.196490 5.309481 30 H 11.867323 12.849930 11.807197 9.510111 7.439692 26 27 28 29 30 26 H 0.000000 27 H 2.633466 0.000000 28 H 3.402402 3.062335 0.000000 29 H 5.583811 4.648886 2.343633 0.000000 30 H 7.702873 6.191032 4.676383 2.471887 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3663925 0.1463072 0.1451996 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6070857753 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.002031 -0.002918 -0.000097 Rot= 1.000000 0.000150 0.000001 -0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104166995 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009824 -0.000006455 0.000005211 2 6 -0.000005623 0.000019440 -0.000012819 3 6 -0.000073433 0.000089468 0.000051984 4 6 0.000004907 -0.000026416 -0.000011942 5 6 0.000017610 -0.000004947 0.000004900 6 6 -0.000021827 -0.000015261 0.000008528 7 1 -0.000006731 0.000002963 0.000002153 8 1 0.000005386 0.000008014 0.000001815 9 1 -0.000001012 0.000027485 -0.000013137 10 6 0.003037933 -0.003778095 0.000798917 11 6 -0.002455494 0.005749091 -0.000533114 12 6 -0.002495107 -0.005742398 0.000307699 13 6 0.003108791 0.003772765 -0.000513270 14 6 -0.000067603 -0.000067879 -0.000072881 15 6 0.000010359 0.000006944 0.000015052 16 6 0.000016959 -0.000004012 -0.000001757 17 6 -0.000009883 0.000002714 -0.000000684 18 6 0.000018185 0.000021454 -0.000008694 19 6 -0.000003842 -0.000004101 0.000011758 20 1 -0.000022127 -0.000008698 0.000002036 21 1 -0.000007186 0.000012481 -0.000010906 22 1 -0.000003009 -0.000003531 -0.000003850 23 1 0.000010369 -0.000005001 -0.000002115 24 1 -0.000012647 -0.000032778 0.000020655 25 1 -0.000150261 -0.000125928 -0.000023414 26 1 -0.000375367 -0.000827486 0.000304985 27 1 -0.000347924 0.000826959 -0.000335694 28 1 -0.000149584 0.000122257 0.000005152 29 1 -0.000017456 0.000000942 -0.000002918 30 1 -0.000014206 -0.000009991 0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749091 RMS 0.001196831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004628601 RMS 0.000558422 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00106 0.00118 0.01005 0.01723 0.01812 Eigenvalues --- 0.01964 0.02025 0.02061 0.02084 0.02096 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02338 Eigenvalues --- 0.02370 0.02480 0.02535 0.02573 0.02607 Eigenvalues --- 0.02662 0.02720 0.02769 0.02853 0.02924 Eigenvalues --- 0.02994 0.11335 0.11933 0.11975 0.12349 Eigenvalues --- 0.12841 0.13191 0.13588 0.13882 0.14585 Eigenvalues --- 0.14722 0.15410 0.15799 0.15905 0.15990 Eigenvalues --- 0.16170 0.16647 0.19022 0.20577 0.20836 Eigenvalues --- 0.21904 0.22086 0.22237 0.22740 0.23024 Eigenvalues --- 0.23902 0.25278 0.32849 0.33826 0.34071 Eigenvalues --- 0.34787 0.34857 0.34989 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35370 0.35427 0.35749 0.36860 Eigenvalues --- 0.38552 0.41831 0.42120 0.42317 0.42951 Eigenvalues --- 0.44867 0.45617 0.46518 0.47778 0.48785 Eigenvalues --- 0.48984 0.57676 0.601151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33325607D-04 EMin= 1.05750573D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02058061 RMS(Int)= 0.00016644 Iteration 2 RMS(Cart)= 0.00051942 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004363 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000187 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 -0.00001 0.00000 -0.00010 -0.00010 2.63423 R2 2.63632 0.00000 0.00000 0.00009 0.00009 2.63641 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65721 -0.00001 0.00000 0.00010 0.00010 2.65731 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R6 2.66020 0.00000 0.00000 0.00010 0.00010 2.66030 R7 2.77891 -0.00006 0.00000 -0.00071 -0.00071 2.77820 R8 2.62988 -0.00002 0.00000 0.00000 0.00000 2.62988 R9 2.05289 -0.00002 0.00000 -0.00003 -0.00003 2.05286 R10 2.64238 -0.00003 0.00000 -0.00009 -0.00009 2.64229 R11 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54069 -0.00001 0.00000 0.00104 0.00104 2.54173 R14 2.05977 -0.00003 0.00000 -0.00011 -0.00011 2.05966 R15 2.78981 -0.00053 0.00000 -0.00396 -0.00396 2.78585 R16 2.06382 -0.00007 0.00000 -0.00013 -0.00013 2.06369 R17 2.54074 -0.00002 0.00000 0.00106 0.00106 2.54180 R18 2.06369 -0.00007 0.00000 -0.00017 -0.00017 2.06353 R19 2.77894 -0.00006 0.00000 -0.00076 -0.00076 2.77818 R20 2.05966 -0.00003 0.00000 -0.00012 -0.00012 2.05954 R21 2.66028 0.00000 0.00000 0.00013 0.00013 2.66041 R22 2.65726 -0.00001 0.00000 0.00012 0.00012 2.65738 R23 2.62987 -0.00001 0.00000 -0.00003 -0.00003 2.62984 R24 2.05280 -0.00002 0.00000 -0.00003 -0.00003 2.05277 R25 2.64254 -0.00003 0.00000 -0.00006 -0.00006 2.64248 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63625 -0.00001 0.00000 0.00006 0.00006 2.63631 R28 2.05341 0.00000 0.00000 -0.00002 -0.00002 2.05340 R29 2.63428 -0.00001 0.00000 -0.00010 -0.00010 2.63418 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05556 -0.00001 0.00000 -0.00004 -0.00004 2.05552 A1 2.09559 0.00001 0.00000 0.00007 0.00007 2.09566 A2 2.08993 0.00000 0.00000 -0.00001 -0.00001 2.08993 A3 2.09766 0.00000 0.00000 -0.00006 -0.00006 2.09760 A4 2.11711 -0.00001 0.00000 -0.00014 -0.00014 2.11697 A5 2.08881 0.00001 0.00000 0.00013 0.00013 2.08894 A6 2.07726 0.00000 0.00000 0.00001 0.00001 2.07727 A7 2.05691 -0.00001 0.00000 0.00008 0.00008 2.05699 A8 2.07220 0.00002 0.00000 0.00054 0.00054 2.07274 A9 2.15408 -0.00001 0.00000 -0.00062 -0.00062 2.15346 A10 2.11043 0.00001 0.00000 -0.00003 -0.00003 2.11040 A11 2.09200 0.00000 0.00000 -0.00033 -0.00033 2.09167 A12 2.08069 0.00000 0.00000 0.00035 0.00035 2.08104 A13 2.10220 0.00000 0.00000 -0.00004 -0.00004 2.10215 A14 2.08689 0.00000 0.00000 0.00004 0.00004 2.08693 A15 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A16 2.08409 0.00000 0.00000 0.00005 0.00005 2.08414 A17 2.10042 0.00000 0.00000 -0.00005 -0.00005 2.10037 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22472 -0.00001 0.00000 -0.00097 -0.00097 2.22375 A20 2.00626 0.00006 0.00000 0.00105 0.00104 2.00730 A21 2.05221 -0.00004 0.00000 -0.00008 -0.00008 2.05213 A22 2.17044 -0.00021 0.00000 -0.00014 -0.00035 2.17009 A23 2.09034 0.00008 0.00000 -0.00340 -0.00361 2.08674 A24 2.01771 0.00030 0.00000 0.00006 -0.00015 2.01755 A25 2.16957 -0.00024 0.00000 -0.00042 -0.00063 2.16894 A26 2.01844 0.00032 0.00000 0.00017 -0.00005 2.01839 A27 2.09031 0.00010 0.00000 -0.00328 -0.00349 2.08682 A28 2.22491 0.00002 0.00000 -0.00075 -0.00075 2.22416 A29 2.05178 -0.00006 0.00000 -0.00029 -0.00029 2.05150 A30 2.00649 0.00004 0.00000 0.00104 0.00104 2.00753 A31 2.15402 0.00003 0.00000 -0.00044 -0.00044 2.15358 A32 2.07192 -0.00001 0.00000 0.00044 0.00044 2.07236 A33 2.05725 -0.00002 0.00000 -0.00001 -0.00001 2.05724 A34 2.11020 0.00001 0.00000 0.00002 0.00002 2.11021 A35 2.09158 0.00000 0.00000 -0.00026 -0.00026 2.09132 A36 2.08136 -0.00001 0.00000 0.00024 0.00024 2.08160 A37 2.10208 0.00001 0.00000 -0.00002 -0.00002 2.10206 A38 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 A39 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 A40 2.08439 -0.00001 0.00000 0.00001 0.00001 2.08440 A41 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09844 A42 2.10033 0.00001 0.00000 0.00000 0.00000 2.10033 A43 2.09544 0.00001 0.00000 0.00008 0.00008 2.09552 A44 2.09758 0.00000 0.00000 -0.00006 -0.00006 2.09751 A45 2.09017 0.00000 0.00000 -0.00002 -0.00002 2.09015 A46 2.11698 0.00001 0.00000 -0.00009 -0.00009 2.11689 A47 2.07722 -0.00001 0.00000 -0.00003 -0.00003 2.07719 A48 2.08898 0.00000 0.00000 0.00011 0.00011 2.08909 D1 -0.00318 0.00001 0.00000 -0.00058 -0.00058 -0.00376 D2 -3.14118 0.00000 0.00000 0.00017 0.00017 -3.14101 D3 3.13985 0.00000 0.00000 -0.00038 -0.00038 3.13947 D4 0.00185 0.00000 0.00000 0.00037 0.00037 0.00222 D5 -0.00243 0.00000 0.00000 -0.00047 -0.00047 -0.00290 D6 -3.13917 0.00000 0.00000 0.00036 0.00036 -3.13881 D7 3.13772 0.00000 0.00000 -0.00067 -0.00067 3.13705 D8 0.00098 0.00000 0.00000 0.00016 0.00016 0.00113 D9 0.00876 -0.00001 0.00000 0.00163 0.00163 0.01039 D10 -3.13286 -0.00002 0.00000 0.00144 0.00144 -3.13143 D11 -3.13640 0.00000 0.00000 0.00089 0.00089 -3.13551 D12 0.00516 -0.00001 0.00000 0.00069 0.00069 0.00585 D13 -0.00897 0.00001 0.00000 -0.00168 -0.00168 -0.01065 D14 3.12165 0.00001 0.00000 -0.00363 -0.00363 3.11802 D15 3.13266 0.00001 0.00000 -0.00147 -0.00147 3.13119 D16 -0.01991 0.00002 0.00000 -0.00342 -0.00342 -0.02333 D17 3.01792 -0.00007 0.00000 -0.02548 -0.02548 2.99245 D18 -0.12617 0.00006 0.00000 -0.02293 -0.02293 -0.14910 D19 -0.12371 -0.00007 0.00000 -0.02568 -0.02568 -0.14939 D20 3.01539 0.00006 0.00000 -0.02314 -0.02314 2.99225 D21 0.00364 0.00000 0.00000 0.00068 0.00068 0.00432 D22 3.13971 0.00000 0.00000 -0.00032 -0.00032 3.13939 D23 -3.12705 -0.00001 0.00000 0.00262 0.00262 -3.12443 D24 0.00902 0.00000 0.00000 0.00162 0.00162 0.01064 D25 0.00220 0.00000 0.00000 0.00042 0.00042 0.00262 D26 3.13895 0.00000 0.00000 -0.00041 -0.00041 3.13854 D27 -3.13385 0.00000 0.00000 0.00143 0.00143 -3.13243 D28 0.00290 0.00000 0.00000 0.00060 0.00060 0.00350 D29 -3.10694 -0.00095 0.00000 0.01549 0.01546 -3.09149 D30 -0.07407 0.00100 0.00000 -0.02452 -0.02449 -0.09856 D31 0.03721 -0.00108 0.00000 0.01289 0.01286 0.05006 D32 3.07008 0.00087 0.00000 -0.02712 -0.02709 3.04298 D33 -1.31947 0.00463 0.00000 0.00000 0.00000 -1.31947 D34 1.92863 0.00277 0.00000 0.03868 0.03870 1.96732 D35 1.92676 0.00276 0.00000 0.03870 0.03871 1.96547 D36 -1.10833 0.00091 0.00000 0.07738 0.07741 -1.03092 D37 -3.10431 -0.00093 0.00000 0.01625 0.01622 -3.08810 D38 0.03938 -0.00107 0.00000 0.01420 0.01417 0.05354 D39 -0.07334 0.00101 0.00000 -0.02373 -0.02370 -0.09703 D40 3.07035 0.00087 0.00000 -0.02578 -0.02575 3.04460 D41 -0.12197 -0.00006 0.00000 -0.01561 -0.01561 -0.13757 D42 3.01889 -0.00006 0.00000 -0.01593 -0.01593 3.00296 D43 3.01758 0.00007 0.00000 -0.01360 -0.01360 3.00398 D44 -0.12475 0.00007 0.00000 -0.01393 -0.01393 -0.13868 D45 3.13212 0.00001 0.00000 -0.00130 -0.00130 3.13082 D46 -0.02015 0.00002 0.00000 -0.00237 -0.00237 -0.02253 D47 -0.00875 0.00001 0.00000 -0.00098 -0.00098 -0.00972 D48 3.12217 0.00002 0.00000 -0.00205 -0.00205 3.12012 D49 -3.13236 -0.00001 0.00000 0.00120 0.00120 -3.13115 D50 0.00552 -0.00001 0.00000 0.00062 0.00062 0.00614 D51 0.00854 -0.00001 0.00000 0.00089 0.00089 0.00944 D52 -3.13677 -0.00001 0.00000 0.00031 0.00031 -3.13646 D53 0.00353 0.00000 0.00000 0.00043 0.00043 0.00396 D54 3.13981 0.00000 0.00000 -0.00018 -0.00018 3.13963 D55 -3.12745 -0.00001 0.00000 0.00150 0.00150 -3.12595 D56 0.00883 -0.00001 0.00000 0.00089 0.00089 0.00972 D57 0.00218 0.00000 0.00000 0.00023 0.00023 0.00241 D58 3.13913 0.00000 0.00000 -0.00028 -0.00028 3.13885 D59 -3.13408 0.00000 0.00000 0.00084 0.00084 -3.13323 D60 0.00287 0.00000 0.00000 0.00033 0.00033 0.00320 D61 -0.00241 0.00000 0.00000 -0.00032 -0.00032 -0.00273 D62 3.13787 0.00000 0.00000 -0.00037 -0.00037 3.13750 D63 -3.13935 -0.00001 0.00000 0.00020 0.00020 -3.13916 D64 0.00093 0.00000 0.00000 0.00015 0.00015 0.00107 D65 -0.00308 0.00001 0.00000 -0.00026 -0.00026 -0.00334 D66 -3.14093 0.00001 0.00000 0.00033 0.00033 -3.14060 D67 3.13982 0.00000 0.00000 -0.00021 -0.00021 3.13961 D68 0.00197 0.00000 0.00000 0.00038 0.00038 0.00235 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.061859 0.001800 NO RMS Displacement 0.020312 0.001200 NO Predicted change in Energy=-6.799925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420313 0.850309 -0.016140 2 6 0 2.296504 0.974726 1.366739 3 6 0 1.370336 0.202042 2.089606 4 6 0 0.577116 -0.714307 1.373417 5 6 0 0.699259 -0.839469 -0.007225 6 6 0 1.620150 -0.057178 -0.710830 7 1 0 1.714811 -0.159591 -1.788447 8 1 0 0.077187 -1.555563 -0.538081 9 1 0 -0.133299 -1.343282 1.902379 10 6 0 1.277408 0.387754 3.545023 11 6 0 0.358395 -0.132284 4.378130 12 6 0 0.293480 0.148022 5.823989 13 6 0 1.128515 -0.380797 6.736270 14 6 0 1.089200 -0.199884 8.194717 15 6 0 0.230442 0.710354 8.839677 16 6 0 0.227239 0.830498 10.226126 17 6 0 1.084412 0.048858 11.006922 18 6 0 1.947553 -0.852976 10.384088 19 6 0 1.949295 -0.972424 8.995268 20 1 0 2.624105 -1.678160 8.515960 21 1 0 2.621641 -1.463823 10.978908 22 1 0 1.080924 0.147238 12.089065 23 1 0 -0.443433 1.541620 10.701598 24 1 0 -0.432877 1.337399 8.250760 25 1 0 1.933209 -1.019499 6.372503 26 1 0 -0.576990 0.717400 6.156393 27 1 0 -0.482783 -0.695485 3.968485 28 1 0 2.050170 1.022226 3.978866 29 1 0 2.923147 1.684641 1.902012 30 1 0 3.143248 1.461637 -0.549979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393974 0.000000 3 C 2.440670 1.406188 0.000000 4 C 2.788596 2.410222 1.407771 0.000000 5 C 2.411941 2.780337 2.435526 1.391674 0.000000 6 C 1.395130 2.416314 2.823481 2.421533 1.398242 7 H 2.158402 3.402975 3.910081 3.405795 2.160170 8 H 3.398659 3.867308 3.415575 2.147433 1.087002 9 H 3.874725 3.400590 2.164254 1.086324 2.143260 10 C 3.768564 2.475483 1.470158 2.533934 3.802473 11 C 4.952435 3.748362 2.524508 3.068369 4.455069 12 C 6.254897 4.956069 3.886921 4.542208 5.928140 13 C 6.984226 5.659815 4.689314 5.401432 6.772693 14 C 8.384088 7.032679 6.124782 6.859810 8.236077 15 C 9.123629 7.757790 6.864488 7.608868 8.993854 16 C 10.474445 9.098978 8.240424 8.993292 10.379454 17 C 11.132603 9.760099 8.923214 9.676992 11.056622 18 C 10.549381 9.207326 8.381210 9.115345 10.466031 19 C 9.205959 7.880762 7.028707 7.748684 9.089837 20 H 8.901204 7.632595 6.812131 7.492336 8.777991 21 H 11.237742 9.921998 9.130201 9.849229 11.170519 22 H 12.199356 10.822692 10.003797 10.762026 12.142466 23 H 11.115253 9.745164 8.902282 9.651201 11.029696 24 H 8.758972 7.414230 6.519235 7.247581 8.614801 25 H 6.674445 5.400611 4.489120 5.188737 6.500459 26 H 6.863065 5.591420 4.538329 5.124315 6.484045 27 H 5.166690 4.157298 2.787434 2.803233 4.150207 28 H 4.015798 2.624147 2.168912 3.460317 4.602150 29 H 2.151339 1.087740 2.155113 3.396796 3.868074 30 H 1.086895 2.151247 3.420118 3.875463 3.400405 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157715 2.488768 0.000000 9 H 3.399633 4.294046 2.458701 0.000000 10 C 4.292753 5.379294 4.678542 2.772158 0.000000 11 C 5.243585 6.314054 5.125811 2.799576 1.345025 12 C 6.671283 7.750096 6.589759 4.217245 2.493846 13 C 7.470324 8.547717 7.443222 5.087736 3.285863 14 C 8.922502 10.002828 8.895155 6.511173 4.690457 15 C 9.681558 10.766483 9.648845 7.244020 5.406807 16 C 11.060976 12.146732 11.026512 8.610463 6.777611 17 C 11.730472 12.812584 11.699391 9.290510 7.472083 18 C 11.128239 12.194489 11.103408 8.746984 6.982930 19 C 9.754709 10.816847 9.732912 7.401608 5.657445 20 H 9.421739 10.455318 9.406247 7.173206 5.549037 21 H 11.816582 12.865796 11.795071 9.486180 7.778042 22 H 12.812879 13.895369 12.780917 10.366512 8.549685 23 H 11.707179 12.788797 11.670217 9.265262 7.450454 24 H 9.298917 10.374932 9.266775 6.897661 5.096161 25 H 7.155255 8.209034 7.175538 4.935311 3.225690 26 H 7.251631 8.315163 7.100021 4.747621 3.219738 27 H 5.169695 6.185375 4.621951 2.193302 2.109739 28 H 4.831488 5.896698 5.562416 3.830791 1.089924 29 H 3.399806 4.298925 4.955045 4.302346 2.662679 30 H 2.156965 2.490505 4.301671 4.961592 4.626406 11 12 13 14 15 11 C 0.000000 12 C 1.474209 0.000000 13 C 2.493124 1.345062 0.000000 14 C 3.886512 2.524789 1.470150 0.000000 15 C 4.542225 3.068316 2.534061 1.407826 0.000000 16 C 5.928171 4.455219 3.802451 2.435424 1.391649 17 C 6.670891 5.243873 4.292437 2.823189 2.421527 18 C 6.254307 4.953025 3.768335 2.440624 2.788849 19 C 4.955276 3.748884 2.475232 1.406223 2.410479 20 H 4.964355 4.001683 2.662187 2.155094 3.396972 21 H 7.103911 5.881460 4.626267 3.420181 3.875718 22 H 7.749755 6.314368 5.378987 3.909797 3.405723 23 H 6.590229 5.126034 4.678732 3.415590 2.147524 24 H 4.217029 2.798469 2.771971 2.164047 1.086278 25 H 2.691600 2.086309 1.089862 2.169005 3.461034 26 H 2.181542 1.091972 2.109749 2.787896 2.802143 27 H 1.092056 2.181052 3.218066 4.536275 5.119921 28 H 2.086722 2.693449 3.228188 4.493375 5.199630 29 H 4.001291 4.965707 5.554889 6.820039 7.505404 30 H 5.880668 7.104522 7.780947 9.135068 9.859742 16 17 18 19 20 16 C 0.000000 17 C 1.398338 0.000000 18 C 2.412160 1.395077 0.000000 19 C 2.780471 2.416152 1.393949 0.000000 20 H 3.868204 3.399726 2.151407 1.087735 0.000000 21 H 3.400552 2.156864 1.086894 2.151360 2.472258 22 H 2.160131 1.086612 2.158337 3.402836 4.298903 23 H 1.087000 2.157747 3.398782 3.867445 4.955178 24 H 2.143543 3.399843 3.874956 3.400635 4.302217 25 H 4.602525 4.831116 4.015066 2.623236 2.346398 26 H 4.149976 5.170574 5.168443 4.158946 4.642551 27 H 6.480034 7.249121 6.862311 5.591087 5.594457 28 H 6.510614 7.160566 6.674862 5.399360 5.311000 29 H 8.791380 9.431655 8.907126 7.636927 7.425777 30 H 11.181498 11.823566 11.240149 9.922798 9.608283 21 22 23 24 25 21 H 0.000000 22 H 2.490336 0.000000 23 H 4.301659 2.488580 0.000000 24 H 4.961826 4.294260 2.459354 0.000000 25 H 4.678710 5.896334 5.563166 3.831603 0.000000 26 H 6.184305 6.186304 4.621262 2.188958 3.060167 27 H 7.705442 8.312592 7.095139 4.740568 3.423640 28 H 7.450343 8.214644 7.189085 4.951155 3.148305 29 H 9.612168 10.465823 9.422687 7.189581 5.317673 30 H 11.905698 12.873472 11.809685 9.500375 7.452583 26 27 28 29 30 26 H 0.000000 27 H 2.606158 0.000000 28 H 3.425859 3.060472 0.000000 29 H 5.593413 4.640654 2.348234 0.000000 30 H 7.705160 6.182054 4.679566 2.471930 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3829816 0.1460549 0.1451281 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6061350646 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002775 -0.001145 0.000031 Rot= 1.000000 0.000054 0.000020 -0.000028 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104231544 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000549 0.000003122 0.000013914 2 6 0.000011812 0.000006016 -0.000016384 3 6 -0.000000291 -0.000012680 0.000030657 4 6 -0.000003779 0.000001138 0.000014132 5 6 0.000000810 -0.000003657 -0.000011626 6 6 -0.000009913 -0.000005018 -0.000002871 7 1 -0.000002198 -0.000000932 -0.000000279 8 1 0.000000079 0.000002953 -0.000001085 9 1 -0.000013735 0.000010428 0.000020883 10 6 0.003330626 -0.004258675 0.000892020 11 6 -0.003333368 0.008647494 -0.001680733 12 6 -0.003515300 -0.008624072 0.001362687 13 6 0.003424275 0.004242160 -0.000584739 14 6 0.000006690 0.000008229 -0.000017849 15 6 0.000000777 -0.000006830 -0.000014061 16 6 -0.000001573 -0.000000159 0.000006569 17 6 -0.000001174 0.000004349 -0.000000076 18 6 0.000009179 -0.000002909 -0.000004510 19 6 0.000004018 0.000002930 0.000005365 20 1 0.000000557 -0.000002596 -0.000000283 21 1 0.000001897 0.000000841 -0.000001164 22 1 0.000003311 -0.000002247 0.000001079 23 1 0.000004177 -0.000002134 0.000002134 24 1 -0.000001537 -0.000001823 -0.000001940 25 1 -0.000001300 -0.000018373 0.000002902 26 1 0.000039658 0.000006074 0.000056807 27 1 0.000057674 -0.000012748 -0.000073167 28 1 -0.000006256 0.000016890 0.000004548 29 1 -0.000002353 0.000001899 -0.000001336 30 1 -0.000003311 0.000000331 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.008647494 RMS 0.001624162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005661552 RMS 0.000666098 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.45D-05 DEPred=-6.80D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.1345D+00 3.7686D-01 Trust test= 9.49D-01 RLast= 1.26D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00121 0.01039 0.01723 0.01813 Eigenvalues --- 0.01964 0.02025 0.02061 0.02086 0.02103 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02338 Eigenvalues --- 0.02370 0.02482 0.02536 0.02574 0.02608 Eigenvalues --- 0.02663 0.02722 0.02771 0.02857 0.02925 Eigenvalues --- 0.02990 0.11263 0.11927 0.11963 0.12343 Eigenvalues --- 0.12836 0.13187 0.13581 0.13878 0.14583 Eigenvalues --- 0.14722 0.15411 0.15799 0.15906 0.15990 Eigenvalues --- 0.16176 0.16642 0.19020 0.20576 0.20836 Eigenvalues --- 0.21905 0.22086 0.22237 0.22742 0.23024 Eigenvalues --- 0.23905 0.25280 0.32849 0.33807 0.34055 Eigenvalues --- 0.34788 0.34857 0.34990 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35368 0.35422 0.35741 0.36866 Eigenvalues --- 0.38548 0.41831 0.42121 0.42318 0.42953 Eigenvalues --- 0.44867 0.45617 0.46518 0.47778 0.48785 Eigenvalues --- 0.48984 0.57676 0.601291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08284281D-06 EMin= 1.06758396D-03 Quartic linear search produced a step of -0.04008. Iteration 1 RMS(Cart)= 0.00926097 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 -0.00001 0.00000 -0.00001 -0.00001 2.63422 R2 2.63641 0.00001 0.00000 0.00000 0.00000 2.63641 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65731 0.00001 0.00000 0.00003 0.00003 2.65734 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66030 -0.00001 0.00000 0.00002 0.00001 2.66031 R7 2.77820 -0.00005 0.00003 -0.00009 -0.00006 2.77813 R8 2.62988 0.00001 0.00000 0.00000 0.00000 2.62988 R9 2.05286 0.00001 0.00000 0.00001 0.00001 2.05287 R10 2.64229 0.00000 0.00000 0.00000 0.00000 2.64230 R11 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54173 0.00005 -0.00004 0.00013 0.00009 2.54182 R14 2.05966 0.00001 0.00000 0.00001 0.00002 2.05968 R15 2.78585 -0.00004 0.00016 -0.00034 -0.00019 2.78567 R16 2.06369 -0.00001 0.00001 -0.00007 -0.00006 2.06362 R17 2.54180 0.00006 -0.00004 0.00014 0.00010 2.54190 R18 2.06353 -0.00001 0.00001 -0.00005 -0.00004 2.06349 R19 2.77818 -0.00003 0.00003 -0.00010 -0.00007 2.77811 R20 2.05954 0.00001 0.00000 0.00002 0.00003 2.05957 R21 2.66041 -0.00001 -0.00001 0.00000 0.00000 2.66040 R22 2.65738 0.00000 0.00000 0.00003 0.00002 2.65740 R23 2.62984 0.00001 0.00000 0.00001 0.00001 2.62985 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64248 0.00000 0.00000 0.00001 0.00001 2.64249 R26 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63631 0.00000 0.00000 -0.00001 -0.00001 2.63630 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63418 -0.00001 0.00000 -0.00002 -0.00001 2.63417 R30 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09566 0.00000 0.00000 0.00002 0.00002 2.09567 A2 2.08993 0.00000 0.00000 -0.00001 -0.00001 2.08992 A3 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A4 2.11697 -0.00001 0.00001 0.00002 0.00002 2.11700 A5 2.08894 0.00001 -0.00001 0.00000 -0.00001 2.08893 A6 2.07727 0.00001 0.00000 -0.00001 -0.00001 2.07726 A7 2.05699 0.00001 0.00000 -0.00005 -0.00005 2.05694 A8 2.07274 0.00005 -0.00002 0.00003 0.00001 2.07275 A9 2.15346 -0.00007 0.00002 0.00002 0.00004 2.15350 A10 2.11040 0.00000 0.00000 0.00004 0.00004 2.11044 A11 2.09167 -0.00002 0.00001 0.00003 0.00005 2.09172 A12 2.08104 0.00002 -0.00001 -0.00006 -0.00007 2.08097 A13 2.10215 -0.00001 0.00000 0.00000 0.00000 2.10216 A14 2.08693 0.00001 0.00000 0.00002 0.00002 2.08694 A15 2.09409 0.00000 0.00000 -0.00002 -0.00002 2.09407 A16 2.08414 0.00000 0.00000 -0.00002 -0.00002 2.08412 A17 2.10037 0.00000 0.00000 0.00002 0.00002 2.10039 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22375 -0.00008 0.00004 -0.00004 0.00000 2.22375 A20 2.00730 0.00004 -0.00004 0.00004 0.00000 2.00731 A21 2.05213 0.00004 0.00000 0.00000 0.00000 2.05213 A22 2.17009 0.00012 0.00001 -0.00005 -0.00003 2.17006 A23 2.08674 0.00024 0.00014 -0.00073 -0.00058 2.08616 A24 2.01755 -0.00002 0.00001 0.00081 0.00082 2.01838 A25 2.16894 0.00012 0.00003 -0.00019 -0.00015 2.16879 A26 2.01839 -0.00004 0.00000 0.00075 0.00076 2.01915 A27 2.08682 0.00028 0.00014 -0.00059 -0.00045 2.08637 A28 2.22416 0.00000 0.00003 0.00024 0.00027 2.22443 A29 2.05150 0.00001 0.00001 -0.00010 -0.00009 2.05141 A30 2.00753 0.00000 -0.00004 -0.00014 -0.00018 2.00734 A31 2.15358 -0.00001 0.00002 0.00018 0.00019 2.15378 A32 2.07236 0.00000 -0.00002 -0.00014 -0.00016 2.07221 A33 2.05724 0.00000 0.00000 -0.00004 -0.00004 2.05720 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.09132 0.00000 0.00001 0.00008 0.00009 2.09140 A36 2.08160 0.00000 -0.00001 -0.00007 -0.00008 2.08152 A37 2.10206 0.00000 0.00000 0.00002 0.00002 2.10208 A38 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 A39 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09397 A40 2.08440 0.00000 0.00000 -0.00001 -0.00001 2.08439 A41 2.09844 0.00000 0.00000 0.00002 0.00002 2.09846 A42 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10032 A43 2.09552 0.00000 0.00000 -0.00002 -0.00002 2.09550 A44 2.09751 0.00000 0.00000 0.00001 0.00002 2.09753 A45 2.09015 0.00000 0.00000 0.00001 0.00001 2.09016 A46 2.11689 0.00000 0.00000 0.00005 0.00005 2.11695 A47 2.07719 0.00000 0.00000 -0.00003 -0.00003 2.07716 A48 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 D1 -0.00376 0.00000 0.00002 0.00031 0.00034 -0.00342 D2 -3.14101 0.00000 -0.00001 -0.00004 -0.00005 -3.14105 D3 3.13947 0.00000 0.00002 0.00024 0.00026 3.13973 D4 0.00222 0.00000 -0.00001 -0.00011 -0.00013 0.00210 D5 -0.00290 0.00000 0.00002 0.00025 0.00027 -0.00262 D6 -3.13881 0.00000 -0.00001 -0.00011 -0.00013 -3.13894 D7 3.13705 0.00000 0.00003 0.00033 0.00035 3.13740 D8 0.00113 0.00000 -0.00001 -0.00004 -0.00005 0.00109 D9 0.01039 0.00000 -0.00007 -0.00087 -0.00093 0.00946 D10 -3.13143 0.00000 -0.00006 -0.00069 -0.00075 -3.13217 D11 -3.13551 0.00000 -0.00004 -0.00052 -0.00055 -3.13607 D12 0.00585 0.00000 -0.00003 -0.00034 -0.00037 0.00548 D13 -0.01065 0.00000 0.00007 0.00087 0.00094 -0.00971 D14 3.11802 0.00001 0.00015 0.00181 0.00195 3.11998 D15 3.13119 0.00000 0.00006 0.00069 0.00075 3.13193 D16 -0.02333 0.00001 0.00014 0.00162 0.00176 -0.02157 D17 2.99245 0.00002 0.00102 0.01070 0.01172 3.00417 D18 -0.14910 0.00001 0.00092 0.00979 0.01071 -0.13839 D19 -0.14939 0.00002 0.00103 0.01089 0.01191 -0.13747 D20 2.99225 0.00001 0.00093 0.00998 0.01090 3.00315 D21 0.00432 0.00000 -0.00003 -0.00033 -0.00036 0.00396 D22 3.13939 0.00000 0.00001 0.00014 0.00015 3.13954 D23 -3.12443 -0.00001 -0.00011 -0.00126 -0.00137 -3.12580 D24 0.01064 0.00000 -0.00006 -0.00079 -0.00086 0.00978 D25 0.00262 0.00000 -0.00002 -0.00024 -0.00026 0.00235 D26 3.13854 0.00000 0.00002 0.00012 0.00014 3.13867 D27 -3.13243 0.00000 -0.00006 -0.00072 -0.00078 -3.13320 D28 0.00350 0.00000 -0.00002 -0.00035 -0.00038 0.00312 D29 -3.09149 -0.00145 -0.00062 -0.00046 -0.00108 -3.09257 D30 -0.09856 0.00143 0.00098 -0.00015 0.00083 -0.09773 D31 0.05006 -0.00144 -0.00052 0.00047 -0.00005 0.05002 D32 3.04298 0.00144 0.00109 0.00078 0.00187 3.04485 D33 -1.31947 0.00566 0.00000 0.00000 0.00000 -1.31947 D34 1.96732 0.00287 -0.00155 0.00031 -0.00124 1.96609 D35 1.96547 0.00286 -0.00155 -0.00019 -0.00174 1.96374 D36 -1.03092 0.00007 -0.00310 0.00013 -0.00298 -1.03389 D37 -3.08810 -0.00144 -0.00065 -0.00003 -0.00068 -3.08878 D38 0.05354 -0.00144 -0.00057 0.00010 -0.00047 0.05307 D39 -0.09703 0.00143 0.00095 -0.00025 0.00070 -0.09634 D40 3.04460 0.00143 0.00103 -0.00013 0.00091 3.04551 D41 -0.13757 0.00001 0.00063 0.00506 0.00568 -0.13189 D42 3.00296 0.00001 0.00064 0.00488 0.00552 3.00848 D43 3.00398 0.00001 0.00055 0.00494 0.00548 3.00946 D44 -0.13868 0.00001 0.00056 0.00476 0.00532 -0.13336 D45 3.13082 0.00000 0.00005 0.00024 0.00029 3.13111 D46 -0.02253 0.00000 0.00010 0.00062 0.00071 -0.02182 D47 -0.00972 0.00000 0.00004 0.00041 0.00045 -0.00927 D48 3.12012 0.00000 0.00008 0.00079 0.00087 3.12099 D49 -3.13115 0.00000 -0.00005 -0.00030 -0.00034 -3.13150 D50 0.00614 0.00000 -0.00002 -0.00026 -0.00029 0.00585 D51 0.00944 0.00000 -0.00004 -0.00046 -0.00050 0.00894 D52 -3.13646 0.00000 -0.00001 -0.00043 -0.00044 -3.13690 D53 0.00396 0.00000 -0.00002 -0.00012 -0.00014 0.00382 D54 3.13963 0.00000 0.00001 0.00001 0.00001 3.13964 D55 -3.12595 0.00000 -0.00006 -0.00050 -0.00056 -3.12651 D56 0.00972 0.00000 -0.00004 -0.00037 -0.00041 0.00932 D57 0.00241 0.00000 -0.00001 -0.00013 -0.00014 0.00227 D58 3.13885 0.00000 0.00001 0.00008 0.00009 3.13894 D59 -3.13323 0.00000 -0.00003 -0.00026 -0.00029 -3.13353 D60 0.00320 0.00000 -0.00001 -0.00005 -0.00007 0.00314 D61 -0.00273 0.00000 0.00001 0.00008 0.00010 -0.00263 D62 3.13750 0.00000 0.00001 0.00019 0.00020 3.13771 D63 -3.13916 0.00000 -0.00001 -0.00012 -0.00013 -3.13929 D64 0.00107 0.00000 -0.00001 -0.00002 -0.00002 0.00105 D65 -0.00334 0.00000 0.00001 0.00022 0.00023 -0.00311 D66 -3.14060 0.00000 -0.00001 0.00019 0.00018 -3.14042 D67 3.13961 0.00000 0.00001 0.00011 0.00012 3.13974 D68 0.00235 0.00000 -0.00002 0.00008 0.00007 0.00242 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.029656 0.001800 NO RMS Displacement 0.009263 0.001200 NO Predicted change in Energy=-6.485093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.428886 0.842292 -0.013657 2 6 0 2.302812 0.968081 1.368889 3 6 0 1.368734 0.203094 2.089793 4 6 0 0.569064 -0.706192 1.371766 5 6 0 0.693468 -0.832725 -0.008546 6 6 0 1.622808 -0.058606 -0.710080 7 1 0 1.719103 -0.161993 -1.787458 8 1 0 0.066179 -1.543172 -0.540840 9 1 0 -0.148992 -1.327995 1.898901 10 6 0 1.274545 0.389272 3.545036 11 6 0 0.356754 -0.133242 4.378017 12 6 0 0.291112 0.146603 5.823832 13 6 0 1.127565 -0.380442 6.735920 14 6 0 1.088732 -0.199652 8.194357 15 6 0 0.223990 0.704024 8.840544 16 6 0 0.222077 0.824374 10.226986 17 6 0 1.086393 0.049411 11.006570 18 6 0 1.955256 -0.846068 10.382536 19 6 0 1.955654 -0.965762 8.993743 20 1 0 2.634843 -1.666652 8.513506 21 1 0 2.634773 -1.451816 10.976388 22 1 0 1.083816 0.147887 12.088708 23 1 0 -0.453321 1.530352 10.703425 24 1 0 -0.445414 1.325574 8.252690 25 1 0 1.933505 -1.017415 6.371839 26 1 0 -0.579872 0.714751 6.156923 27 1 0 -0.481782 -0.699861 3.967756 28 1 0 2.045686 1.025611 3.979049 29 1 0 2.934145 1.672811 1.905502 30 1 0 3.158159 1.447454 -0.545897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393970 0.000000 3 C 2.440697 1.406204 0.000000 4 C 2.788573 2.410204 1.407778 0.000000 5 C 2.411925 2.780327 2.435556 1.391671 0.000000 6 C 1.395128 2.416320 2.823531 2.421534 1.398243 7 H 2.158414 3.402986 3.910131 3.405795 2.160170 8 H 3.398639 3.867297 3.415601 2.147438 1.086997 9 H 3.874723 3.400621 2.164294 1.086330 2.143219 10 C 3.768558 2.475474 1.470124 2.533939 3.802483 11 C 4.952999 3.748987 2.524519 3.067718 4.454727 12 C 6.255425 4.956640 3.886838 4.541521 5.927699 13 C 6.981784 5.657273 4.688835 5.402979 6.773539 14 C 8.381716 7.030263 6.124239 6.861078 8.236786 15 C 9.125655 7.759952 6.865421 7.608577 8.993799 16 C 10.475739 9.100329 8.241038 8.993217 10.379514 17 C 11.129975 9.757485 8.922569 9.678223 11.057366 18 C 10.543042 9.200966 8.379399 9.117844 10.467420 19 C 9.199253 7.873923 7.026750 7.751422 9.091316 20 H 8.890992 7.622179 6.809043 7.496291 8.780077 21 H 11.228820 9.913129 9.127603 9.852506 11.172319 22 H 12.196665 10.820036 10.003125 10.763237 12.143209 23 H 11.119190 9.749152 8.903715 9.650246 11.029306 24 H 8.765139 7.420732 6.521686 7.245989 8.614136 25 H 6.669218 5.395191 4.488265 5.192233 6.502393 26 H 6.866219 5.594579 4.538767 5.122193 6.482985 27 H 5.167386 4.158137 2.786841 2.800622 4.148475 28 H 4.015240 2.623425 2.168891 3.460850 4.602480 29 H 2.151331 1.087741 2.155120 3.396784 3.868065 30 H 1.086894 2.151237 3.420136 3.875440 3.400391 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157701 2.488748 0.000000 9 H 3.399619 4.294017 2.458645 0.000000 10 C 4.292772 5.379314 4.678554 2.772223 0.000000 11 C 5.243777 6.314262 5.125182 2.798076 1.345072 12 C 6.671396 7.750234 6.589005 4.215829 2.493780 13 C 7.469388 8.546672 7.445114 5.091582 3.285697 14 C 8.921554 10.001771 8.896872 6.514437 4.690154 15 C 9.682599 10.767534 9.648066 7.242557 5.407878 16 C 11.061695 12.147463 11.026135 8.609726 6.778308 17 C 11.729419 12.811407 11.701275 9.293710 7.471639 18 C 11.125500 12.191492 11.107417 8.753981 6.981464 19 C 9.751815 10.813709 9.737134 7.409287 5.655832 20 H 9.417248 10.450476 9.412464 7.184527 5.546434 21 H 11.812647 12.861487 11.800532 9.495549 7.775912 22 H 12.811796 13.894157 12.782830 10.369677 8.549209 23 H 11.709107 12.790841 11.668330 9.261879 7.451853 24 H 9.301867 10.377985 9.263779 6.892019 5.098718 25 H 7.153280 8.206816 7.179725 4.943726 3.225494 26 H 7.252972 8.316680 7.097579 4.742280 3.219744 27 H 5.169396 6.185118 4.619402 2.187570 2.109404 28 H 4.831385 5.896581 5.562958 3.831852 1.089933 29 H 3.399806 4.298929 4.955035 4.302397 2.662671 30 H 2.156959 2.490517 4.301652 4.961592 4.626390 11 12 13 14 15 11 C 0.000000 12 C 1.474111 0.000000 13 C 2.492983 1.345115 0.000000 14 C 3.886470 2.524971 1.470113 0.000000 15 C 4.542333 3.068514 2.534158 1.407824 0.000000 16 C 5.928372 4.455547 3.802503 2.435426 1.391656 17 C 6.671090 5.244300 4.292426 2.823221 2.421554 18 C 6.254404 4.953438 3.768248 2.440665 2.788872 19 C 4.955249 3.749185 2.475095 1.406235 2.410460 20 H 4.964202 4.001914 2.661961 2.155088 3.396951 21 H 7.103978 5.881880 4.626131 3.420212 3.875739 22 H 7.749994 6.314827 5.378976 3.909831 3.405753 23 H 6.590489 5.126340 4.678828 3.415591 2.147531 24 H 4.217192 2.798534 2.772246 2.164098 1.086278 25 H 2.691325 2.086313 1.089876 2.168860 3.461258 26 H 2.181941 1.091951 2.109509 2.787743 2.801452 27 H 1.092023 2.181487 3.217881 4.536615 5.119870 28 H 2.086770 2.693401 3.228044 4.492867 5.201551 29 H 4.002262 4.966714 5.550902 6.816257 7.508549 30 H 5.881445 7.105323 7.777491 9.131677 9.862419 16 17 18 19 20 16 C 0.000000 17 C 1.398343 0.000000 18 C 2.412154 1.395071 0.000000 19 C 2.780426 2.416126 1.393942 0.000000 20 H 3.868161 3.399696 2.151388 1.087737 0.000000 21 H 3.400552 2.156867 1.086892 2.151356 2.472234 22 H 2.160148 1.086612 2.158327 3.402811 4.298872 23 H 1.086996 2.157731 3.398762 3.867397 4.955132 24 H 2.143499 3.399835 3.874983 3.400663 4.302258 25 H 4.602536 4.830782 4.014415 2.622507 2.345234 26 H 4.149765 5.170898 5.169027 4.159395 4.643163 27 H 6.480483 7.250206 6.863668 5.592168 5.595702 28 H 6.511740 7.159557 6.672032 5.396371 5.306288 29 H 8.793307 9.427568 8.897364 7.626445 7.409947 30 H 11.183193 11.819738 11.231112 9.913342 9.593972 21 22 23 24 25 21 H 0.000000 22 H 2.490336 0.000000 23 H 4.301646 2.488576 0.000000 24 H 4.961852 4.294243 2.459288 0.000000 25 H 4.677858 5.895973 5.563335 3.832292 0.000000 26 H 6.185079 6.186700 4.620811 2.187104 3.060009 27 H 7.707092 8.313822 7.095343 4.739659 3.422582 28 H 7.446302 8.213535 7.191455 4.955761 3.148330 29 H 9.598639 10.461682 9.428608 7.199221 5.309120 30 H 11.892970 12.869538 11.815113 9.508718 7.445161 26 27 28 29 30 26 H 0.000000 27 H 2.608294 0.000000 28 H 3.425394 3.060307 0.000000 29 H 5.598284 4.642308 2.346876 0.000000 30 H 7.709573 6.183299 4.678748 2.471907 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3811039 0.1461397 0.1450893 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6196607989 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000302 0.000250 0.000028 Rot= 1.000000 0.000004 -0.000008 0.000051 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104231860 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002501 0.000003072 -0.000002064 2 6 -0.000004050 0.000001229 0.000000163 3 6 -0.000000264 0.000009112 0.000007786 4 6 -0.000001833 -0.000005992 -0.000016254 5 6 -0.000008891 -0.000002710 0.000013734 6 6 0.000003714 0.000005216 -0.000001074 7 1 -0.000002187 0.000000992 -0.000000063 8 1 -0.000001137 -0.000001081 0.000000355 9 1 0.000008126 -0.000006728 -0.000007066 10 6 0.003295979 -0.004245683 0.000960304 11 6 -0.003256093 0.008606045 -0.001816877 12 6 -0.003431794 -0.008584696 0.001517150 13 6 0.003386231 0.004219752 -0.000664599 14 6 0.000005415 -0.000005368 -0.000000424 15 6 0.000002228 0.000001571 0.000001657 16 6 0.000002315 0.000000047 -0.000002509 17 6 -0.000001328 0.000002811 0.000001335 18 6 0.000002032 -0.000002453 -0.000002763 19 6 0.000001121 -0.000001631 0.000000809 20 1 0.000002824 0.000001908 -0.000000709 21 1 0.000003053 0.000001074 -0.000000493 22 1 0.000002114 0.000000638 0.000000095 23 1 0.000000727 -0.000000698 0.000000815 24 1 0.000001291 0.000000406 0.000002190 25 1 0.000003511 0.000001563 0.000002973 26 1 -0.000000816 0.000004589 -0.000005449 27 1 -0.000005367 -0.000001553 0.000017388 28 1 0.000000867 -0.000002937 -0.000003997 29 1 -0.000002031 0.000000546 -0.000000089 30 1 -0.000003256 0.000000957 -0.000002327 ------------------------------------------------------------------- Cartesian Forces: Max 0.008606045 RMS 0.001616824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630074 RMS 0.000662026 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.16D-07 DEPred=-6.49D-07 R= 4.88D-01 Trust test= 4.88D-01 RLast= 2.60D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00109 0.00198 0.01000 0.01725 0.01814 Eigenvalues --- 0.01964 0.02025 0.02061 0.02086 0.02103 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02370 0.02481 0.02535 0.02575 0.02608 Eigenvalues --- 0.02663 0.02723 0.02772 0.02857 0.02925 Eigenvalues --- 0.02944 0.10803 0.11927 0.11963 0.12340 Eigenvalues --- 0.12863 0.13177 0.13585 0.13883 0.14592 Eigenvalues --- 0.14722 0.15400 0.15796 0.15903 0.15987 Eigenvalues --- 0.16146 0.16654 0.19041 0.20580 0.20846 Eigenvalues --- 0.21901 0.22078 0.22238 0.22755 0.23052 Eigenvalues --- 0.23920 0.25578 0.32847 0.33828 0.34032 Eigenvalues --- 0.34775 0.34849 0.34991 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35322 0.35356 0.35417 0.35740 0.36861 Eigenvalues --- 0.38621 0.41832 0.42113 0.42313 0.43030 Eigenvalues --- 0.44881 0.45617 0.46518 0.47778 0.48800 Eigenvalues --- 0.48984 0.57694 0.599991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.05766819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65210 0.34790 Iteration 1 RMS(Cart)= 0.00479857 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00000 0.00000 -0.00001 0.00000 2.63422 R2 2.63641 0.00000 0.00000 0.00001 0.00001 2.63642 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65734 0.00000 -0.00001 0.00001 0.00000 2.65734 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66031 0.00001 0.00000 0.00001 0.00001 2.66032 R7 2.77813 0.00001 0.00002 -0.00004 -0.00002 2.77811 R8 2.62988 -0.00001 0.00000 -0.00001 -0.00001 2.62987 R9 2.05287 -0.00001 0.00000 0.00000 0.00000 2.05286 R10 2.64230 0.00001 0.00000 0.00001 0.00001 2.64230 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54182 0.00002 -0.00003 0.00006 0.00003 2.54185 R14 2.05968 0.00000 -0.00001 0.00001 0.00000 2.05968 R15 2.78567 0.00001 0.00006 -0.00007 0.00000 2.78566 R16 2.06362 0.00000 0.00002 -0.00002 0.00000 2.06363 R17 2.54190 0.00001 -0.00003 0.00005 0.00002 2.54191 R18 2.06349 0.00000 0.00001 -0.00001 0.00000 2.06349 R19 2.77811 0.00000 0.00002 -0.00002 0.00000 2.77811 R20 2.05957 0.00000 -0.00001 0.00001 0.00000 2.05957 R21 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R22 2.65740 0.00000 -0.00001 0.00000 -0.00001 2.65739 R23 2.62985 0.00000 0.00000 0.00000 0.00000 2.62985 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64249 0.00000 0.00000 -0.00001 -0.00001 2.64248 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63630 0.00000 0.00000 0.00001 0.00002 2.63632 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63417 0.00000 0.00000 -0.00001 0.00000 2.63417 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09567 0.00000 -0.00001 0.00000 0.00000 2.09567 A2 2.08992 0.00000 0.00000 0.00001 0.00002 2.08993 A3 2.09759 0.00000 0.00000 -0.00002 -0.00001 2.09758 A4 2.11700 0.00000 -0.00001 -0.00001 -0.00002 2.11698 A5 2.08893 0.00000 0.00000 0.00001 0.00001 2.08894 A6 2.07726 0.00000 0.00000 0.00000 0.00001 2.07726 A7 2.05694 -0.00001 0.00002 0.00001 0.00003 2.05697 A8 2.07275 -0.00002 0.00000 0.00003 0.00003 2.07278 A9 2.15350 0.00003 -0.00001 -0.00004 -0.00006 2.15344 A10 2.11044 0.00000 -0.00001 0.00000 -0.00001 2.11043 A11 2.09172 0.00001 -0.00002 -0.00004 -0.00006 2.09166 A12 2.08097 -0.00001 0.00003 0.00004 0.00006 2.08103 A13 2.10216 0.00000 0.00000 -0.00001 -0.00001 2.10214 A14 2.08694 0.00000 -0.00001 0.00002 0.00001 2.08696 A15 2.09407 0.00000 0.00001 -0.00001 0.00000 2.09407 A16 2.08412 0.00000 0.00001 0.00001 0.00002 2.08414 A17 2.10039 0.00000 -0.00001 -0.00001 -0.00002 2.10037 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22375 0.00004 0.00000 -0.00006 -0.00006 2.22369 A20 2.00731 -0.00002 0.00000 0.00003 0.00002 2.00733 A21 2.05213 -0.00002 0.00000 0.00004 0.00004 2.05217 A22 2.17006 0.00010 0.00001 -0.00001 0.00000 2.17006 A23 2.08616 0.00036 0.00020 -0.00024 -0.00004 2.08612 A24 2.01838 -0.00012 -0.00029 0.00032 0.00003 2.01841 A25 2.16879 0.00011 0.00005 0.00007 0.00012 2.16891 A26 2.01915 -0.00012 -0.00026 0.00026 -0.00001 2.01914 A27 2.08637 0.00034 0.00016 -0.00024 -0.00009 2.08628 A28 2.22443 -0.00001 -0.00009 -0.00008 -0.00018 2.22426 A29 2.05141 0.00001 0.00003 0.00008 0.00011 2.05152 A30 2.00734 0.00000 0.00006 0.00001 0.00007 2.00741 A31 2.15378 -0.00001 -0.00007 -0.00005 -0.00011 2.15366 A32 2.07221 0.00001 0.00005 0.00004 0.00010 2.07230 A33 2.05720 0.00000 0.00001 0.00000 0.00002 2.05722 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.09140 0.00000 -0.00003 0.00000 -0.00003 2.09137 A36 2.08152 0.00000 0.00003 0.00000 0.00003 2.08154 A37 2.10208 0.00000 -0.00001 0.00000 -0.00001 2.10207 A38 2.08712 0.00000 0.00000 0.00001 0.00001 2.08713 A39 2.09397 0.00000 0.00001 0.00000 0.00001 2.09398 A40 2.08439 0.00000 0.00000 0.00000 0.00000 2.08440 A41 2.09846 0.00000 -0.00001 0.00001 0.00000 2.09846 A42 2.10032 0.00000 0.00000 -0.00001 0.00000 2.10031 A43 2.09550 0.00000 0.00001 0.00000 0.00001 2.09551 A44 2.09753 0.00000 -0.00001 0.00000 -0.00001 2.09752 A45 2.09016 0.00000 0.00000 0.00000 0.00000 2.09015 A46 2.11695 0.00000 -0.00002 -0.00001 -0.00003 2.11692 A47 2.07716 0.00000 0.00001 0.00000 0.00001 2.07718 A48 2.08907 0.00000 0.00001 0.00000 0.00001 2.08908 D1 -0.00342 0.00000 -0.00012 -0.00004 -0.00016 -0.00358 D2 -3.14105 0.00000 0.00002 0.00002 0.00004 -3.14102 D3 3.13973 0.00000 -0.00009 -0.00004 -0.00013 3.13960 D4 0.00210 0.00000 0.00004 0.00002 0.00007 0.00216 D5 -0.00262 0.00000 -0.00009 -0.00003 -0.00013 -0.00275 D6 -3.13894 0.00000 0.00004 0.00002 0.00007 -3.13887 D7 3.13740 0.00000 -0.00012 -0.00003 -0.00015 3.13725 D8 0.00109 0.00000 0.00002 0.00002 0.00004 0.00112 D9 0.00946 0.00000 0.00032 0.00011 0.00044 0.00990 D10 -3.13217 0.00000 0.00026 0.00010 0.00036 -3.13182 D11 -3.13607 0.00000 0.00019 0.00005 0.00024 -3.13582 D12 0.00548 0.00000 0.00013 0.00003 0.00016 0.00564 D13 -0.00971 0.00000 -0.00033 -0.00011 -0.00044 -0.01015 D14 3.11998 -0.00001 -0.00068 -0.00021 -0.00089 3.11909 D15 3.13193 0.00000 -0.00026 -0.00009 -0.00035 3.13158 D16 -0.02157 0.00000 -0.00061 -0.00019 -0.00080 -0.02237 D17 3.00417 -0.00001 -0.00408 -0.00144 -0.00551 2.99865 D18 -0.13839 -0.00001 -0.00373 -0.00117 -0.00490 -0.14329 D19 -0.13747 -0.00001 -0.00415 -0.00145 -0.00560 -0.14307 D20 3.00315 -0.00001 -0.00379 -0.00119 -0.00498 2.99817 D21 0.00396 0.00000 0.00012 0.00004 0.00017 0.00413 D22 3.13954 0.00000 -0.00005 0.00000 -0.00006 3.13948 D23 -3.12580 0.00000 0.00048 0.00014 0.00061 -3.12518 D24 0.00978 0.00000 0.00030 0.00009 0.00039 0.01017 D25 0.00235 0.00000 0.00009 0.00003 0.00012 0.00247 D26 3.13867 0.00000 -0.00005 -0.00002 -0.00007 3.13860 D27 -3.13320 0.00000 0.00027 0.00008 0.00035 -3.13286 D28 0.00312 0.00000 0.00013 0.00003 0.00016 0.00327 D29 -3.09257 -0.00142 0.00038 -0.00033 0.00005 -3.09252 D30 -0.09773 0.00142 -0.00029 0.00030 0.00001 -0.09772 D31 0.05002 -0.00142 0.00002 -0.00060 -0.00058 0.04944 D32 3.04485 0.00141 -0.00065 0.00003 -0.00062 3.04423 D33 -1.31947 0.00563 0.00000 0.00000 0.00000 -1.31947 D34 1.96609 0.00286 0.00043 -0.00067 -0.00024 1.96585 D35 1.96374 0.00286 0.00060 -0.00056 0.00004 1.96378 D36 -1.03389 0.00009 0.00104 -0.00123 -0.00019 -1.03409 D37 -3.08878 -0.00142 0.00024 -0.00048 -0.00024 -3.08901 D38 0.05307 -0.00142 0.00016 -0.00066 -0.00049 0.05258 D39 -0.09634 0.00142 -0.00024 0.00026 0.00001 -0.09632 D40 3.04551 0.00142 -0.00031 0.00008 -0.00024 3.04527 D41 -0.13189 -0.00001 -0.00198 -0.00101 -0.00299 -0.13488 D42 3.00848 0.00000 -0.00192 -0.00096 -0.00288 3.00560 D43 3.00946 0.00000 -0.00191 -0.00084 -0.00274 3.00671 D44 -0.13336 0.00000 -0.00185 -0.00078 -0.00263 -0.13599 D45 3.13111 0.00000 -0.00010 -0.00002 -0.00012 3.13099 D46 -0.02182 0.00000 -0.00025 -0.00009 -0.00034 -0.02215 D47 -0.00927 0.00000 -0.00016 -0.00007 -0.00023 -0.00950 D48 3.12099 0.00000 -0.00030 -0.00014 -0.00045 3.12054 D49 -3.13150 0.00000 0.00012 0.00002 0.00014 -3.13136 D50 0.00585 0.00000 0.00010 0.00000 0.00010 0.00595 D51 0.00894 0.00000 0.00017 0.00007 0.00024 0.00918 D52 -3.13690 0.00000 0.00015 0.00005 0.00021 -3.13670 D53 0.00382 0.00000 0.00005 0.00003 0.00008 0.00390 D54 3.13964 0.00000 0.00000 0.00000 -0.00001 3.13963 D55 -3.12651 0.00000 0.00019 0.00010 0.00030 -3.12621 D56 0.00932 0.00000 0.00014 0.00007 0.00021 0.00952 D57 0.00227 0.00000 0.00005 0.00002 0.00006 0.00234 D58 3.13894 0.00000 -0.00003 -0.00001 -0.00004 3.13889 D59 -3.13353 0.00000 0.00010 0.00005 0.00015 -3.13337 D60 0.00314 0.00000 0.00002 0.00002 0.00004 0.00318 D61 -0.00263 0.00000 -0.00003 -0.00002 -0.00005 -0.00268 D62 3.13771 0.00000 -0.00007 -0.00003 -0.00010 3.13760 D63 -3.13929 0.00000 0.00005 0.00001 0.00006 -3.13923 D64 0.00105 0.00000 0.00001 0.00000 0.00001 0.00106 D65 -0.00311 0.00000 -0.00008 -0.00002 -0.00011 -0.00321 D66 -3.14042 0.00000 -0.00006 -0.00001 -0.00007 -3.14049 D67 3.13974 0.00000 -0.00004 -0.00001 -0.00005 3.13968 D68 0.00242 0.00000 -0.00002 0.00001 -0.00002 0.00240 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014873 0.001800 NO RMS Displacement 0.004799 0.001200 NO Predicted change in Energy=-1.734782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424680 0.846468 -0.014668 2 6 0 2.299480 0.971733 1.368003 3 6 0 1.369351 0.202812 2.089830 4 6 0 0.573157 -0.710224 1.372692 5 6 0 0.696692 -0.836233 -0.007742 6 6 0 1.621825 -0.057958 -0.710245 7 1 0 1.717514 -0.160980 -1.787713 8 1 0 0.072200 -1.549651 -0.539352 9 1 0 -0.141122 -1.335606 1.900721 10 6 0 1.275481 0.388869 3.545099 11 6 0 0.357160 -0.132841 4.378022 12 6 0 0.291820 0.146846 5.823880 13 6 0 1.127671 -0.381112 6.736004 14 6 0 1.088852 -0.200019 8.194404 15 6 0 0.227455 0.707317 8.839930 16 6 0 0.225125 0.827821 10.226356 17 6 0 1.085761 0.049412 11.006570 18 6 0 1.951423 -0.849621 10.383179 19 6 0 1.952256 -0.969456 8.994399 20 1 0 2.628974 -1.673073 8.514663 21 1 0 2.628139 -1.458006 10.977534 22 1 0 1.082916 0.148033 12.088694 23 1 0 -0.447634 1.536660 10.702281 24 1 0 -0.438810 1.331719 8.251532 25 1 0 1.932757 -1.019262 6.372091 26 1 0 -0.578469 0.716030 6.157028 27 1 0 -0.481966 -0.698505 3.967644 28 1 0 2.046968 1.024810 3.979082 29 1 0 2.928250 1.679244 1.903965 30 1 0 3.150770 1.454772 -0.547681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393968 0.000000 3 C 2.440681 1.406205 0.000000 4 C 2.788584 2.410227 1.407780 0.000000 5 C 2.411945 2.780350 2.435548 1.391668 0.000000 6 C 1.395132 2.416319 2.823502 2.421525 1.398247 7 H 2.158407 3.402979 3.910102 3.405787 2.160171 8 H 3.398653 3.867319 3.415600 2.147443 1.086998 9 H 3.874727 3.400609 2.164260 1.086329 2.143254 10 C 3.768553 2.475490 1.470114 2.533893 3.802440 11 C 4.952718 3.748721 2.524484 3.067904 4.454770 12 C 6.255175 4.956408 3.886816 4.541673 5.927747 13 C 6.982890 5.658512 4.688956 5.401936 6.772813 14 C 8.382628 7.031243 6.124278 6.860175 8.236126 15 C 9.124202 7.758408 6.864569 7.608453 8.993555 16 C 10.474587 9.099125 8.240325 8.993001 10.379221 17 C 11.130844 9.758369 8.922567 9.677365 11.056709 18 C 10.545896 9.203906 8.380100 9.116354 10.466412 19 C 9.202394 7.877226 7.027593 7.749808 9.090255 20 H 8.896028 7.627471 6.810586 7.494078 8.778691 21 H 11.233010 9.917396 9.128754 9.850640 11.171096 22 H 12.197521 10.820893 10.003116 10.762395 12.142558 23 H 11.116634 9.746513 8.902522 9.650478 11.029265 24 H 8.761570 7.416926 6.520004 7.246519 8.614232 25 H 6.671854 5.398096 4.488725 5.190183 6.501049 26 H 6.864820 5.593098 4.538667 5.123506 6.483823 27 H 5.166657 4.157436 2.786743 2.801285 4.148723 28 H 4.015534 2.623797 2.168898 3.460597 4.602336 29 H 2.151337 1.087740 2.155125 3.396803 3.868088 30 H 1.086895 2.151247 3.420134 3.875452 3.400402 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157704 2.488749 0.000000 9 H 3.399634 4.294044 2.458715 0.000000 10 C 4.292733 5.379275 4.678513 2.772104 0.000000 11 C 5.243611 6.314083 5.125341 2.798562 1.345087 12 C 6.671256 7.750078 6.589163 4.216193 2.493795 13 C 7.469621 8.546936 7.443810 5.089288 3.285817 14 C 8.921716 10.001970 8.895706 6.512515 4.690167 15 C 9.681723 10.766661 9.648261 7.243066 5.406940 16 C 11.060951 12.146720 11.026162 8.609922 6.777546 17 C 11.729563 12.811598 11.700112 9.291932 7.471598 18 C 11.126519 12.192602 11.105099 8.750259 6.982127 19 C 9.752955 10.814928 9.734662 7.405171 5.656672 20 H 9.419230 10.452566 9.408907 7.178548 5.547984 21 H 11.814271 12.863244 11.797453 9.490645 7.777000 22 H 12.811936 13.894346 12.781676 10.367943 8.549158 23 H 11.707742 12.789440 11.669184 9.263440 7.450624 24 H 9.300046 10.376141 9.265153 6.894639 5.096889 25 H 7.154039 8.207641 7.177119 4.939049 3.225947 26 H 7.252572 8.316225 7.099169 4.745170 3.219681 27 H 5.169031 6.184721 4.620018 2.189576 2.109396 28 H 4.831451 5.896656 5.562716 3.831304 1.089933 29 H 3.399811 4.298929 4.955056 4.302369 2.662711 30 H 2.156954 2.490492 4.301652 4.961595 4.626413 11 12 13 14 15 11 C 0.000000 12 C 1.474110 0.000000 13 C 2.493071 1.345123 0.000000 14 C 3.886471 2.524868 1.470113 0.000000 15 C 4.542170 3.068359 2.534082 1.407824 0.000000 16 C 5.928180 4.455330 3.802456 2.435428 1.391655 17 C 6.670961 5.244054 4.292417 2.823207 2.421540 18 C 6.254387 4.953225 3.768283 2.440645 2.788860 19 C 4.955319 3.749049 2.475164 1.406232 2.410470 20 H 4.964399 4.001838 2.662087 2.155093 3.396962 21 H 7.104011 5.881674 4.626196 3.420197 3.875727 22 H 7.749843 6.314564 5.378967 3.909817 3.405742 23 H 6.590233 5.126126 4.678759 3.415595 2.147535 24 H 4.216940 2.798434 2.772089 2.164079 1.086277 25 H 2.691572 2.086389 1.089877 2.168907 3.461121 26 H 2.181937 1.091952 2.109466 2.787473 2.801348 27 H 1.092025 2.181508 3.217994 4.536680 5.120428 28 H 2.086807 2.693446 3.228365 4.493010 5.199930 29 H 4.001890 4.966361 5.552995 6.817965 7.506434 30 H 5.881099 7.105002 7.779168 9.133120 9.860613 16 17 18 19 20 16 C 0.000000 17 C 1.398338 0.000000 18 C 2.412159 1.395080 0.000000 19 C 2.780451 2.416141 1.393941 0.000000 20 H 3.868185 3.399714 2.151395 1.087737 0.000000 21 H 3.400552 2.156869 1.086892 2.151355 2.472243 22 H 2.160143 1.086613 2.158333 3.402822 4.298886 23 H 1.086997 2.157731 3.398771 3.867422 4.955156 24 H 2.143514 3.399833 3.874968 3.400654 4.302245 25 H 4.602508 4.830927 4.014717 2.622853 2.345805 26 H 4.149420 5.170309 5.168362 4.158858 4.642623 27 H 6.480828 7.250078 6.863185 5.591701 5.594919 28 H 6.510480 7.159672 6.673461 5.398099 5.309313 29 H 8.791701 9.429132 8.902046 7.631673 7.418149 30 H 11.181786 11.821167 11.235317 9.917893 9.601133 21 22 23 24 25 21 H 0.000000 22 H 2.490332 0.000000 23 H 4.301648 2.488576 0.000000 24 H 4.961838 4.294249 2.459319 0.000000 25 H 4.678265 5.896130 5.563231 3.831936 0.000000 26 H 6.184339 6.186071 4.620592 2.187583 3.060024 27 H 7.706371 8.313660 7.095948 4.740819 3.422739 28 H 7.448522 8.213644 7.189328 4.952486 3.149249 29 H 9.605315 10.463201 9.424823 7.193711 5.313858 30 H 11.899075 12.870957 11.811725 9.504018 7.449002 26 27 28 29 30 26 H 0.000000 27 H 2.608376 0.000000 28 H 3.425159 3.060303 0.000000 29 H 5.595839 4.641340 2.347563 0.000000 30 H 7.707534 6.182356 4.679190 2.471936 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816287 0.1461050 0.1451193 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6199720631 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000090 -0.000068 -0.000013 Rot= 1.000000 -0.000005 0.000003 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104232023 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002066 0.000000446 -0.000000359 2 6 -0.000003379 -0.000000757 0.000000158 3 6 -0.000001465 0.000000644 -0.000002927 4 6 0.000000068 0.000001447 0.000002101 5 6 -0.000000756 0.000000673 -0.000001279 6 6 -0.000002622 -0.000000310 -0.000000322 7 1 -0.000002514 0.000000337 -0.000000271 8 1 -0.000001540 -0.000000570 0.000000500 9 1 -0.000001069 -0.000001028 -0.000000345 10 6 0.003283176 -0.004238306 0.000976448 11 6 -0.003229797 0.008582502 -0.001822179 12 6 -0.003426531 -0.008558520 0.001517997 13 6 0.003383020 0.004213154 -0.000673053 14 6 -0.000000673 0.000000812 0.000003674 15 6 0.000001768 -0.000001356 -0.000000212 16 6 0.000001442 -0.000000524 0.000001539 17 6 0.000002921 -0.000000994 -0.000000417 18 6 0.000002335 0.000000517 0.000000047 19 6 0.000001520 0.000000646 -0.000001390 20 1 0.000002140 0.000000600 -0.000000515 21 1 0.000002653 0.000000477 -0.000000557 22 1 0.000002360 0.000000048 0.000000080 23 1 0.000001366 -0.000000796 0.000000713 24 1 0.000000499 -0.000000666 0.000000520 25 1 0.000001303 0.000002286 -0.000000695 26 1 -0.000004175 -0.000001321 -0.000004536 27 1 -0.000005213 -0.000000388 0.000006280 28 1 -0.000000316 -0.000000944 0.000000096 29 1 -0.000001710 0.000000905 -0.000000613 30 1 -0.000002745 0.000000985 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.008582502 RMS 0.001612623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630086 RMS 0.000661989 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-07 DEPred=-1.73D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.21D-02 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00109 0.00206 0.01084 0.01726 0.01816 Eigenvalues --- 0.01964 0.02025 0.02061 0.02086 0.02103 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02370 0.02482 0.02536 0.02575 0.02608 Eigenvalues --- 0.02662 0.02724 0.02772 0.02858 0.02925 Eigenvalues --- 0.02978 0.10806 0.11926 0.11964 0.12339 Eigenvalues --- 0.12856 0.13189 0.13573 0.13877 0.14603 Eigenvalues --- 0.14722 0.15410 0.15797 0.15906 0.15992 Eigenvalues --- 0.16188 0.16674 0.19046 0.20580 0.20843 Eigenvalues --- 0.21904 0.22090 0.22238 0.22752 0.23050 Eigenvalues --- 0.23916 0.25564 0.32847 0.33811 0.34056 Eigenvalues --- 0.34785 0.34854 0.34991 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35361 0.35418 0.35738 0.36869 Eigenvalues --- 0.38620 0.41831 0.42113 0.42313 0.43023 Eigenvalues --- 0.44894 0.45618 0.46519 0.47780 0.48803 Eigenvalues --- 0.48985 0.57686 0.601761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.03734877D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77200 0.14448 0.08352 Iteration 1 RMS(Cart)= 0.00039803 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R2 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66032 0.00000 0.00000 0.00000 0.00000 2.66032 R7 2.77811 0.00000 0.00001 0.00000 0.00001 2.77812 R8 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R9 2.05286 0.00000 0.00000 0.00000 0.00000 2.05287 R10 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54185 -0.00001 -0.00001 0.00000 -0.00001 2.54183 R14 2.05968 0.00000 0.00000 0.00000 0.00000 2.05967 R15 2.78566 0.00000 0.00002 0.00001 0.00002 2.78569 R16 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R17 2.54191 -0.00001 -0.00001 0.00000 -0.00001 2.54190 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.77811 0.00000 0.00001 0.00000 0.00001 2.77812 R20 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R21 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R22 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R23 2.62985 0.00000 0.00000 0.00000 0.00000 2.62985 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63417 0.00000 0.00000 0.00000 0.00000 2.63417 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A2 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 2.11698 0.00000 0.00000 0.00000 0.00000 2.11698 A5 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A6 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A7 2.05697 0.00000 0.00000 0.00000 0.00000 2.05696 A8 2.07278 0.00000 -0.00001 0.00000 0.00000 2.07277 A9 2.15344 0.00000 0.00001 0.00000 0.00001 2.15345 A10 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A11 2.09166 0.00000 0.00001 0.00000 0.00001 2.09167 A12 2.08103 0.00000 -0.00001 0.00000 -0.00001 2.08102 A13 2.10214 0.00000 0.00000 0.00000 0.00000 2.10215 A14 2.08696 0.00000 0.00000 0.00000 0.00000 2.08695 A15 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A17 2.10037 0.00000 0.00000 0.00000 0.00000 2.10038 A18 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A19 2.22369 0.00000 0.00001 0.00000 0.00001 2.22370 A20 2.00733 0.00000 -0.00001 0.00000 0.00000 2.00733 A21 2.05217 0.00000 -0.00001 0.00000 -0.00001 2.05216 A22 2.17006 0.00010 0.00000 0.00001 0.00001 2.17007 A23 2.08612 0.00035 0.00006 0.00001 0.00006 2.08619 A24 2.01841 -0.00011 -0.00008 -0.00001 -0.00008 2.01833 A25 2.16891 0.00010 -0.00002 -0.00001 -0.00003 2.16888 A26 2.01914 -0.00011 -0.00006 0.00000 -0.00006 2.01908 A27 2.08628 0.00035 0.00006 0.00002 0.00007 2.08636 A28 2.22426 0.00000 0.00002 0.00001 0.00003 2.22429 A29 2.05152 0.00000 -0.00002 0.00000 -0.00002 2.05150 A30 2.00741 0.00000 0.00000 -0.00001 -0.00001 2.00740 A31 2.15366 0.00000 0.00001 0.00001 0.00002 2.15368 A32 2.07230 0.00000 -0.00001 -0.00001 -0.00002 2.07229 A33 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A38 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08440 0.00000 0.00000 0.00000 0.00000 2.08440 A41 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A42 2.10031 0.00000 0.00000 0.00000 0.00000 2.10032 A43 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A44 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A45 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A46 2.11692 0.00000 0.00000 0.00000 0.00000 2.11693 A47 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 D1 -0.00358 0.00000 0.00001 0.00000 0.00001 -0.00358 D2 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D3 3.13960 0.00000 0.00001 0.00000 0.00001 3.13961 D4 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D5 -0.00275 0.00000 0.00001 0.00000 0.00000 -0.00274 D6 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D7 3.13725 0.00000 0.00001 0.00000 0.00000 3.13725 D8 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D9 0.00990 0.00000 -0.00002 0.00001 -0.00002 0.00988 D10 -3.13182 0.00000 -0.00002 0.00000 -0.00002 -3.13184 D11 -3.13582 0.00000 -0.00001 0.00000 0.00000 -3.13583 D12 0.00564 0.00000 -0.00001 0.00000 -0.00001 0.00564 D13 -0.01015 0.00000 0.00002 -0.00001 0.00002 -0.01013 D14 3.11909 0.00000 0.00004 -0.00002 0.00002 3.11912 D15 3.13158 0.00000 0.00002 0.00000 0.00002 3.13160 D16 -0.02237 0.00000 0.00004 -0.00001 0.00003 -0.02234 D17 2.99865 0.00000 0.00028 -0.00009 0.00019 2.99884 D18 -0.14329 0.00000 0.00022 -0.00008 0.00014 -0.14315 D19 -0.14307 0.00000 0.00028 -0.00009 0.00019 -0.14288 D20 2.99817 0.00000 0.00023 -0.00009 0.00013 2.99830 D21 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D22 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D23 -3.12518 0.00000 -0.00003 0.00001 -0.00001 -3.12520 D24 0.01017 0.00000 -0.00002 0.00001 -0.00001 0.01016 D25 0.00247 0.00000 -0.00001 0.00000 0.00000 0.00247 D26 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D27 -3.13286 0.00000 -0.00001 0.00001 -0.00001 -3.13286 D28 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D29 -3.09252 -0.00142 0.00008 -0.00002 0.00006 -3.09246 D30 -0.09772 0.00142 -0.00007 0.00002 -0.00006 -0.09778 D31 0.04944 -0.00142 0.00014 -0.00003 0.00011 0.04955 D32 3.04423 0.00142 -0.00001 0.00001 0.00000 3.04423 D33 -1.31947 0.00563 0.00000 0.00000 0.00000 -1.31947 D34 1.96585 0.00286 0.00016 -0.00002 0.00014 1.96599 D35 1.96378 0.00286 0.00014 -0.00003 0.00010 1.96388 D36 -1.03409 0.00009 0.00029 -0.00006 0.00024 -1.03385 D37 -3.08901 -0.00141 0.00011 0.00000 0.00012 -3.08890 D38 0.05258 -0.00141 0.00015 0.00002 0.00018 0.05276 D39 -0.09632 0.00142 -0.00006 0.00002 -0.00004 -0.09636 D40 3.04527 0.00142 -0.00002 0.00005 0.00002 3.04529 D41 -0.13488 0.00000 0.00021 0.00020 0.00041 -0.13447 D42 3.00560 0.00000 0.00020 0.00019 0.00039 3.00599 D43 3.00671 0.00000 0.00017 0.00018 0.00035 3.00706 D44 -0.13599 0.00000 0.00016 0.00017 0.00033 -0.13566 D45 3.13099 0.00000 0.00000 0.00001 0.00001 3.13100 D46 -0.02215 0.00000 0.00002 0.00002 0.00004 -0.02212 D47 -0.00950 0.00000 0.00001 0.00001 0.00003 -0.00948 D48 3.12054 0.00000 0.00003 0.00003 0.00005 3.12060 D49 -3.13136 0.00000 0.00000 -0.00001 -0.00001 -3.13137 D50 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D51 0.00918 0.00000 -0.00001 -0.00001 -0.00003 0.00916 D52 -3.13670 0.00000 -0.00001 -0.00001 -0.00002 -3.13671 D53 0.00390 0.00000 -0.00001 0.00000 -0.00001 0.00389 D54 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D55 -3.12621 0.00000 -0.00002 -0.00002 -0.00004 -3.12625 D56 0.00952 0.00000 -0.00001 -0.00001 -0.00002 0.00950 D57 0.00234 0.00000 0.00000 0.00000 -0.00001 0.00233 D58 3.13889 0.00000 0.00000 0.00000 0.00001 3.13890 D59 -3.13337 0.00000 -0.00001 -0.00001 -0.00002 -3.13339 D60 0.00318 0.00000 0.00000 0.00000 -0.00001 0.00317 D61 -0.00268 0.00000 0.00000 0.00000 0.00001 -0.00268 D62 3.13760 0.00000 0.00001 0.00001 0.00001 3.13762 D63 -3.13923 0.00000 0.00000 0.00000 -0.00001 -3.13924 D64 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D65 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00320 D66 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D67 3.13968 0.00000 0.00000 0.00000 0.00001 3.13969 D68 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.142856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4062 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4701 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3451 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4741 -DE/DX = 0.0 ! ! R16 R(11,27) 1.092 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3451 -DE/DX = 0.0 ! ! R18 R(12,26) 1.092 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4701 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4078 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4062 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.073 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7445 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1825 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2938 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6875 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8555 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7614 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3832 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9185 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8433 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2344 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.444 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5738 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9813 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4125 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3425 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2442 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.408 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.0115 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5805 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3355 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.526 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.6463 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2696 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.6882 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.5353 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.4405 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5434 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0162 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3959 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7342 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8699 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9063 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8268 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2637 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4395 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5835 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9761 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4272 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.233 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3391 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0639 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.179 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.757 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2907 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0135 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6954 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2053 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9671 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8857 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.124 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1575 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8441 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7511 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0644 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5672 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.44 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6695 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3233 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5813 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.7108 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4262 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.2817 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 171.8102 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.2099 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -8.1974 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.7825 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2365 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8792 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.0598 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5828 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1418 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8288 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4994 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1876 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.1881 -DE/DX = -0.0014 ! ! D30 D(3,10,11,27) -5.5989 -DE/DX = 0.0014 ! ! D31 D(28,10,11,12) 2.8325 -DE/DX = -0.0014 ! ! D32 D(28,10,11,27) 174.4217 -DE/DX = 0.0014 ! ! D33 D(10,11,12,13) -75.5999 -DE/DX = 0.0056 ! ! D34 D(10,11,12,26) 112.6348 -DE/DX = 0.0029 ! ! D35 D(27,11,12,13) 112.5163 -DE/DX = 0.0029 ! ! D36 D(27,11,12,26) -59.2489 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -176.9875 -DE/DX = -0.0014 ! ! D38 D(11,12,13,25) 3.0125 -DE/DX = -0.0014 ! ! D39 D(26,12,13,14) -5.5189 -DE/DX = 0.0014 ! ! D40 D(26,12,13,25) 174.4811 -DE/DX = 0.0014 ! ! D41 D(12,13,14,15) -7.7279 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 172.2082 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.2721 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.7918 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3922 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.2693 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.5445 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.794 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4135 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3409 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.5262 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7194 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.2234 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8878 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.1188 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.5457 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.134 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8453 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.5291 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1822 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1537 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7715 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8647 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0606 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.184 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9367 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8905 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01590856 RMS(Int)= 0.00369472 Iteration 2 RMS(Cart)= 0.00012163 RMS(Int)= 0.00369430 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00369430 Iteration 1 RMS(Cart)= 0.00804717 RMS(Int)= 0.00187852 Iteration 2 RMS(Cart)= 0.00408187 RMS(Int)= 0.00210031 Iteration 3 RMS(Cart)= 0.00207376 RMS(Int)= 0.00235303 Iteration 4 RMS(Cart)= 0.00105441 RMS(Int)= 0.00250688 Iteration 5 RMS(Cart)= 0.00053634 RMS(Int)= 0.00259041 Iteration 6 RMS(Cart)= 0.00027288 RMS(Int)= 0.00263413 Iteration 7 RMS(Cart)= 0.00013885 RMS(Int)= 0.00265667 Iteration 8 RMS(Cart)= 0.00007065 RMS(Int)= 0.00266821 Iteration 9 RMS(Cart)= 0.00003595 RMS(Int)= 0.00267411 Iteration 10 RMS(Cart)= 0.00001830 RMS(Int)= 0.00267711 Iteration 11 RMS(Cart)= 0.00000931 RMS(Int)= 0.00267864 Iteration 12 RMS(Cart)= 0.00000474 RMS(Int)= 0.00267942 Iteration 13 RMS(Cart)= 0.00000241 RMS(Int)= 0.00267982 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.00268002 Iteration 15 RMS(Cart)= 0.00000062 RMS(Int)= 0.00268012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455562 0.825007 0.007969 2 6 0 2.317561 0.949000 1.389542 3 6 0 1.363471 0.197761 2.098658 4 6 0 0.556333 -0.696333 1.369949 5 6 0 0.692626 -0.821042 -0.009409 6 6 0 1.641711 -0.060408 -0.699229 7 1 0 1.747260 -0.162399 -1.775877 8 1 0 0.059261 -1.519692 -0.550086 9 1 0 -0.176805 -1.308045 1.888099 10 6 0 1.257282 0.381662 3.553362 11 6 0 0.319072 -0.123134 4.374491 12 6 0 0.253490 0.137709 5.823880 13 6 0 1.110173 -0.373649 6.726106 14 6 0 1.083718 -0.194888 8.185078 15 6 0 0.210478 0.693320 8.841245 16 6 0 0.221014 0.812344 10.227767 17 6 0 1.106609 0.051565 10.997425 18 6 0 1.984168 -0.828289 10.363357 19 6 0 1.972093 -0.946671 8.974499 20 1 0 2.658213 -1.635303 8.486414 21 1 0 2.680210 -1.422800 10.949418 22 1 0 1.113702 0.149008 12.079641 23 1 0 -0.461314 1.506270 10.712005 24 1 0 -0.475423 1.304027 8.261049 25 1 0 1.924349 -0.994490 6.352552 26 1 0 -0.617811 0.701597 6.163342 27 1 0 -0.520543 -0.683333 3.957653 28 1 0 2.036998 1.000143 3.997791 29 1 0 2.955029 1.641644 1.934601 30 1 0 3.200191 1.419419 -0.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393973 0.000000 3 C 2.440713 1.406234 0.000000 4 C 2.788644 2.410276 1.407797 0.000000 5 C 2.411995 2.780382 2.435557 1.391674 0.000000 6 C 1.395150 2.416328 2.823515 2.421558 1.398276 7 H 2.158419 3.402988 3.910119 3.405821 2.160202 8 H 3.398720 3.867366 3.415619 2.147449 1.087012 9 H 3.874811 3.400688 2.164310 1.086354 2.143274 10 C 3.768586 2.475517 1.470123 2.533909 3.802456 11 C 4.952784 3.748780 2.524512 3.067919 4.454795 12 C 6.256701 4.958017 3.887537 4.541458 5.927842 13 C 6.955588 5.629041 4.669469 5.394375 6.763259 14 C 8.353877 7.000726 6.105485 6.853873 8.227676 15 C 9.115070 7.748100 6.858385 7.607300 8.992210 16 C 10.461244 9.084515 8.231970 8.991634 10.377386 17 C 11.098920 9.725391 8.903674 9.672149 11.049128 18 C 10.497126 9.154194 8.351245 9.107004 10.452866 19 C 9.152663 7.825886 6.996952 7.739266 9.075430 20 H 8.830528 7.560441 6.770518 7.479549 8.758172 21 H 11.172216 9.856378 9.093733 9.838945 11.153856 22 H 12.164819 10.787376 9.984227 10.757452 12.135215 23 H 11.115245 9.743768 8.901224 9.651999 11.031622 24 H 8.771172 7.425929 6.525367 7.249360 8.618627 25 H 6.621668 5.344459 4.453275 5.175587 6.482420 26 H 6.881095 5.609527 4.549834 5.129273 6.491420 27 H 5.170328 4.161075 2.789570 2.802864 4.150702 28 H 4.015538 2.623794 2.168908 3.460629 4.602359 29 H 2.151342 1.087755 2.155173 3.396868 3.868134 30 H 1.086919 2.151270 3.420187 3.875535 3.400480 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157754 2.488805 0.000000 9 H 3.399687 4.294096 2.458713 0.000000 10 C 4.292755 5.379300 4.678535 2.772150 0.000000 11 C 5.243657 6.314134 5.125362 2.798581 1.345106 12 C 6.672133 7.750982 6.588789 4.214941 2.494466 13 C 7.450923 8.528436 7.440484 5.092712 3.264726 14 C 8.902829 9.983085 8.894252 6.517667 4.670688 15 C 9.676630 10.761842 9.649735 7.245804 5.399503 16 C 11.053475 12.139482 11.028448 8.614195 6.768088 17 C 11.709423 12.791148 11.700889 9.299221 7.452902 18 C 11.094491 12.159792 11.103448 8.759564 6.954737 19 C 9.719857 10.781290 9.731650 7.413867 5.627091 20 H 9.374946 10.407397 9.403524 7.189033 5.510514 21 H 11.773936 12.821550 11.794802 9.501747 7.744834 22 H 12.791488 13.873491 12.783052 10.375738 8.530661 23 H 11.708692 12.790992 11.673138 9.266209 7.447448 24 H 9.307552 10.384152 9.267976 6.893952 5.100523 25 H 7.118989 8.172826 7.169435 4.944138 3.189708 26 H 7.265052 8.328941 7.103708 4.744560 3.229602 27 H 5.172033 6.187704 4.621189 2.188944 2.111475 28 H 4.831461 5.896669 5.562751 3.831378 1.089951 29 H 3.399830 4.298945 4.955118 4.302466 2.662759 30 H 2.157001 2.490529 4.301749 4.961703 4.626463 11 12 13 14 15 11 C 0.000000 12 C 1.474133 0.000000 13 C 2.493730 1.345141 0.000000 14 C 3.887211 2.524907 1.470121 0.000000 15 C 4.542057 3.068394 2.534105 1.407841 0.000000 16 C 5.928370 4.455380 3.802475 2.435436 1.391661 17 C 6.671881 5.244121 4.292434 2.823218 2.421573 18 C 6.255901 4.953307 3.768310 2.440677 2.788923 19 C 4.956891 3.749117 2.475183 1.406262 2.410522 20 H 4.966503 4.001919 2.662121 2.155142 3.397028 21 H 7.105897 5.881777 4.626240 3.420253 3.875814 22 H 7.750795 6.314637 5.378989 3.909831 3.405774 23 H 6.589996 5.126176 4.678789 3.415615 2.147542 24 H 4.215844 2.798465 2.772141 2.164126 1.086302 25 H 2.692378 2.086418 1.089894 2.168912 3.461163 26 H 2.181266 1.091957 2.111584 2.790395 2.803086 27 H 1.092030 2.180834 3.227920 4.547895 5.126307 28 H 2.086845 2.694307 3.192179 4.457602 5.185495 29 H 4.001971 4.968564 5.515743 6.778136 7.492237 30 H 5.881186 7.106926 7.747143 9.098265 9.849196 16 17 18 19 20 16 C 0.000000 17 C 1.398369 0.000000 18 C 2.412212 1.395097 0.000000 19 C 2.780484 2.416148 1.393946 0.000000 20 H 3.868233 3.399732 2.151400 1.087751 0.000000 21 H 3.400631 2.156914 1.086916 2.151379 2.472252 22 H 2.160172 1.086617 2.158344 3.402830 4.298902 23 H 1.087011 2.157780 3.398838 3.867469 4.955219 24 H 2.143539 3.399889 3.875056 3.400734 4.302340 25 H 4.602531 4.830919 4.014693 2.622818 2.345755 26 H 4.151559 5.173444 5.172134 4.162571 4.646515 27 H 6.488550 7.262650 6.879508 5.608148 5.614305 28 H 6.491969 7.124626 6.623170 5.344335 5.242063 29 H 8.771498 9.385084 8.836689 7.564767 7.331627 30 H 11.164814 11.781009 11.174595 9.856924 9.521145 21 22 23 24 25 21 H 0.000000 22 H 2.490367 0.000000 23 H 4.301743 2.488627 0.000000 24 H 4.961949 4.294303 2.459327 0.000000 25 H 4.678243 5.896125 5.563275 3.832030 0.000000 26 H 6.188419 6.189191 4.621940 2.187137 3.061877 27 H 7.725051 8.326477 7.100644 4.740342 3.436547 28 H 7.389823 8.178826 7.181810 4.957819 3.088066 29 H 9.525402 10.418267 9.419796 7.204577 5.246884 30 H 11.823011 12.829446 11.809399 9.515467 7.390485 26 27 28 29 30 26 H 0.000000 27 H 2.606253 0.000000 28 H 3.439005 3.062143 0.000000 29 H 5.615258 4.645197 2.347564 0.000000 30 H 7.726183 6.186347 4.679202 2.471940 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590084 0.1468849 0.1454641 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0219928680 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001947 -0.002875 -0.000090 Rot= 1.000000 0.000149 0.000001 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104906611 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012546 -0.000004706 0.000007124 2 6 0.000001337 0.000022348 -0.000019423 3 6 -0.000069097 0.000095329 0.000069210 4 6 -0.000003709 -0.000032872 -0.000016799 5 6 0.000012431 -0.000007249 0.000006761 6 6 -0.000019524 -0.000013815 0.000010695 7 1 -0.000006963 0.000002682 0.000001451 8 1 0.000005882 0.000007678 0.000001496 9 1 0.000003831 0.000026636 -0.000009835 10 6 0.003084795 -0.004109861 0.000797955 11 6 -0.002570951 0.006436568 -0.000570983 12 6 -0.002636001 -0.006420100 0.000331032 13 6 0.003174096 0.004095155 -0.000511433 14 6 -0.000056267 -0.000080040 -0.000090508 15 6 0.000006675 0.000014982 0.000017020 16 6 0.000018117 -0.000002099 -0.000004763 17 6 -0.000016334 0.000010501 -0.000000631 18 6 0.000019231 0.000017059 -0.000009711 19 6 -0.000000173 -0.000008685 0.000017841 20 1 -0.000020575 -0.000006113 0.000002106 21 1 -0.000006829 0.000013251 -0.000010073 22 1 -0.000002297 -0.000002875 -0.000003525 23 1 0.000010506 -0.000005577 -0.000002255 24 1 -0.000009159 -0.000031963 0.000019717 25 1 -0.000144727 -0.000139625 -0.000019421 26 1 -0.000317952 -0.000824281 0.000301283 27 1 -0.000286127 0.000825808 -0.000327846 28 1 -0.000149480 0.000130924 0.000011762 29 1 -0.000017589 0.000000299 -0.000002862 30 1 -0.000015695 -0.000009357 0.000004614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006436568 RMS 0.001302394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922181 RMS 0.000591796 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00109 0.00207 0.01084 0.01726 0.01815 Eigenvalues --- 0.01964 0.02025 0.02060 0.02085 0.02097 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02369 0.02481 0.02536 0.02574 0.02608 Eigenvalues --- 0.02661 0.02722 0.02770 0.02855 0.02924 Eigenvalues --- 0.02978 0.10826 0.11931 0.11974 0.12344 Eigenvalues --- 0.12856 0.13191 0.13573 0.13877 0.14604 Eigenvalues --- 0.14722 0.15410 0.15797 0.15906 0.15992 Eigenvalues --- 0.16189 0.16678 0.19047 0.20581 0.20843 Eigenvalues --- 0.21904 0.22089 0.22238 0.22752 0.23050 Eigenvalues --- 0.23916 0.25564 0.32847 0.33815 0.34059 Eigenvalues --- 0.34785 0.34853 0.34991 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35361 0.35419 0.35740 0.36873 Eigenvalues --- 0.38620 0.41831 0.42113 0.42313 0.43023 Eigenvalues --- 0.44894 0.45618 0.46520 0.47780 0.48803 Eigenvalues --- 0.48985 0.57686 0.601761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17058901D-04 EMin= 1.09283003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01608748 RMS(Int)= 0.00012092 Iteration 2 RMS(Cart)= 0.00040194 RMS(Int)= 0.00003527 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003527 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000268 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000285 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 -0.00001 0.00000 -0.00011 -0.00011 2.63412 R2 2.63645 0.00000 0.00000 0.00009 0.00009 2.63654 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.65740 0.00000 0.00000 0.00015 0.00015 2.65755 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R6 2.66035 0.00001 0.00000 0.00014 0.00014 2.66049 R7 2.77813 -0.00007 0.00000 -0.00084 -0.00084 2.77729 R8 2.62988 -0.00002 0.00000 -0.00002 -0.00002 2.62986 R9 2.05291 -0.00002 0.00000 -0.00003 -0.00003 2.05288 R10 2.64236 -0.00003 0.00000 -0.00007 -0.00007 2.64229 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54188 0.00001 0.00000 0.00117 0.00117 2.54306 R14 2.05971 -0.00003 0.00000 -0.00008 -0.00008 2.05963 R15 2.78571 -0.00056 0.00000 -0.00415 -0.00415 2.78155 R16 2.06364 -0.00008 0.00000 -0.00026 -0.00026 2.06338 R17 2.54195 0.00001 0.00000 0.00120 0.00120 2.54315 R18 2.06350 -0.00008 0.00000 -0.00026 -0.00026 2.06324 R19 2.77813 -0.00007 0.00000 -0.00086 -0.00086 2.77727 R20 2.05960 -0.00002 0.00000 -0.00008 -0.00008 2.05953 R21 2.66043 0.00001 0.00000 0.00015 0.00015 2.66058 R22 2.65745 -0.00001 0.00000 0.00014 0.00014 2.65759 R23 2.62986 -0.00002 0.00000 -0.00004 -0.00004 2.62982 R24 2.05281 -0.00002 0.00000 -0.00004 -0.00004 2.05277 R25 2.64253 -0.00003 0.00000 -0.00007 -0.00007 2.64246 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63635 0.00000 0.00000 0.00009 0.00009 2.63644 R28 2.05341 0.00000 0.00000 -0.00002 -0.00002 2.05339 R29 2.63418 -0.00001 0.00000 -0.00010 -0.00010 2.63407 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 A1 2.09565 0.00000 0.00000 0.00007 0.00007 2.09573 A2 2.08993 0.00000 0.00000 0.00001 0.00001 2.08994 A3 2.09760 -0.00001 0.00000 -0.00008 -0.00008 2.09752 A4 2.11698 -0.00001 0.00000 -0.00014 -0.00014 2.11684 A5 2.08892 0.00001 0.00000 0.00015 0.00015 2.08907 A6 2.07728 0.00000 0.00000 -0.00001 -0.00001 2.07727 A7 2.05698 -0.00001 0.00000 0.00006 0.00006 2.05704 A8 2.07277 0.00002 0.00000 0.00061 0.00061 2.07338 A9 2.15343 -0.00002 0.00000 -0.00066 -0.00066 2.15277 A10 2.11041 0.00001 0.00000 -0.00001 -0.00001 2.11040 A11 2.09169 -0.00001 0.00000 -0.00037 -0.00037 2.09132 A12 2.08102 0.00000 0.00000 0.00036 0.00036 2.08139 A13 2.10215 0.00000 0.00000 -0.00006 -0.00006 2.10208 A14 2.08694 0.00001 0.00000 0.00007 0.00007 2.08701 A15 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09407 A16 2.08415 0.00000 0.00000 0.00007 0.00007 2.08423 A17 2.10036 0.00000 0.00000 -0.00006 -0.00006 2.10030 A18 2.09866 0.00000 0.00000 -0.00002 -0.00002 2.09864 A19 2.22369 0.00000 0.00000 -0.00094 -0.00094 2.22275 A20 2.00731 0.00006 0.00000 0.00110 0.00110 2.00841 A21 2.05218 -0.00006 0.00000 -0.00016 -0.00016 2.05202 A22 2.17103 -0.00021 0.00000 -0.00050 -0.00067 2.17036 A23 2.08952 0.00010 0.00000 -0.00387 -0.00404 2.08549 A24 2.01736 0.00031 0.00000 0.00108 0.00090 2.01826 A25 2.16986 -0.00021 0.00000 -0.00030 -0.00047 2.16940 A26 2.01809 0.00030 0.00000 0.00082 0.00065 2.01874 A27 2.08975 0.00010 0.00000 -0.00386 -0.00402 2.08573 A28 2.22428 0.00000 0.00000 -0.00088 -0.00088 2.22340 A29 2.05152 -0.00005 0.00000 -0.00012 -0.00012 2.05140 A30 2.00739 0.00005 0.00000 0.00100 0.00100 2.00838 A31 2.15367 0.00001 0.00000 -0.00054 -0.00054 2.15313 A32 2.07228 0.00001 0.00000 0.00056 0.00056 2.07284 A33 2.05723 -0.00002 0.00000 -0.00002 -0.00002 2.05721 A34 2.11020 0.00001 0.00000 0.00003 0.00003 2.11023 A35 2.09139 0.00000 0.00000 -0.00025 -0.00025 2.09114 A36 2.08154 -0.00001 0.00000 0.00021 0.00021 2.08175 A37 2.10207 0.00000 0.00000 -0.00003 -0.00003 2.10204 A38 2.08711 0.00000 0.00000 0.00003 0.00003 2.08714 A39 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A40 2.08441 -0.00001 0.00000 0.00001 0.00001 2.08443 A41 2.09846 0.00000 0.00000 0.00003 0.00003 2.09849 A42 2.10030 0.00001 0.00000 -0.00004 -0.00004 2.10026 A43 2.09549 0.00001 0.00000 0.00009 0.00009 2.09558 A44 2.09754 0.00000 0.00000 -0.00007 -0.00007 2.09747 A45 2.09015 0.00000 0.00000 -0.00002 -0.00002 2.09013 A46 2.11692 0.00000 0.00000 -0.00009 -0.00009 2.11683 A47 2.07719 -0.00001 0.00000 -0.00003 -0.00003 2.07716 A48 2.08906 0.00000 0.00000 0.00012 0.00012 2.08918 D1 -0.00358 0.00000 0.00000 -0.00033 -0.00033 -0.00391 D2 -3.14102 0.00000 0.00000 0.00017 0.00017 -3.14086 D3 3.13961 0.00000 0.00000 -0.00023 -0.00023 3.13937 D4 0.00216 0.00000 0.00000 0.00026 0.00026 0.00242 D5 -0.00274 0.00000 0.00000 -0.00025 -0.00025 -0.00300 D6 -3.13887 0.00000 0.00000 0.00023 0.00023 -3.13864 D7 3.13725 0.00000 0.00000 -0.00035 -0.00035 3.13690 D8 0.00112 0.00000 0.00000 0.00013 0.00013 0.00126 D9 0.00988 -0.00001 0.00000 0.00094 0.00094 0.01082 D10 -3.13184 -0.00001 0.00000 0.00092 0.00092 -3.13092 D11 -3.13583 0.00000 0.00000 0.00044 0.00044 -3.13539 D12 0.00564 -0.00001 0.00000 0.00042 0.00042 0.00606 D13 -0.01013 0.00001 0.00000 -0.00098 -0.00098 -0.01111 D14 3.11912 0.00001 0.00000 -0.00208 -0.00208 3.11703 D15 3.13160 0.00001 0.00000 -0.00096 -0.00096 3.13064 D16 -0.02234 0.00002 0.00000 -0.00206 -0.00206 -0.02440 D17 2.99885 -0.00007 0.00000 -0.01598 -0.01598 2.98286 D18 -0.14315 0.00006 0.00000 -0.01370 -0.01370 -0.15685 D19 -0.14288 -0.00008 0.00000 -0.01601 -0.01601 -0.15889 D20 2.99830 0.00006 0.00000 -0.01372 -0.01372 2.98459 D21 0.00412 0.00000 0.00000 0.00042 0.00042 0.00455 D22 3.13948 0.00000 0.00000 -0.00015 -0.00016 3.13933 D23 -3.12520 -0.00001 0.00000 0.00152 0.00152 -3.12367 D24 0.01016 0.00000 0.00000 0.00095 0.00095 0.01111 D25 0.00247 0.00000 0.00000 0.00021 0.00021 0.00268 D26 3.13861 0.00000 0.00000 -0.00028 -0.00028 3.13833 D27 -3.13286 0.00000 0.00000 0.00079 0.00079 -3.13207 D28 0.00327 0.00000 0.00000 0.00030 0.00030 0.00358 D29 -3.10833 -0.00103 0.00000 0.01361 0.01358 -3.09475 D30 -0.08191 0.00108 0.00000 -0.02212 -0.02209 -0.10400 D31 0.03368 -0.00117 0.00000 0.01127 0.01124 0.04492 D32 3.06010 0.00094 0.00000 -0.02446 -0.02443 3.03567 D33 -1.25664 0.00492 0.00000 0.00000 0.00000 -1.25664 D34 1.99793 0.00290 0.00000 0.03451 0.03453 2.03246 D35 1.99584 0.00290 0.00000 0.03470 0.03472 2.03055 D36 -1.03278 0.00088 0.00000 0.06921 0.06925 -0.96353 D37 -3.10476 -0.00103 0.00000 0.01366 0.01362 -3.09114 D38 0.03689 -0.00117 0.00000 0.01105 0.01102 0.04791 D39 -0.08050 0.00108 0.00000 -0.02189 -0.02185 -0.10235 D40 3.06116 0.00094 0.00000 -0.02450 -0.02446 3.03670 D41 -0.13447 -0.00007 0.00000 -0.01573 -0.01573 -0.15020 D42 3.00599 -0.00007 0.00000 -0.01583 -0.01583 2.99016 D43 3.00706 0.00007 0.00000 -0.01318 -0.01318 2.99388 D44 -0.13566 0.00007 0.00000 -0.01328 -0.01328 -0.14894 D45 3.13100 0.00001 0.00000 -0.00104 -0.00104 3.12996 D46 -0.02212 0.00002 0.00000 -0.00211 -0.00211 -0.02423 D47 -0.00948 0.00001 0.00000 -0.00094 -0.00094 -0.01042 D48 3.12060 0.00002 0.00000 -0.00201 -0.00201 3.11858 D49 -3.13137 -0.00002 0.00000 0.00093 0.00093 -3.13043 D50 0.00595 -0.00001 0.00000 0.00034 0.00034 0.00629 D51 0.00916 -0.00001 0.00000 0.00084 0.00084 0.01000 D52 -3.13671 -0.00001 0.00000 0.00025 0.00025 -3.13646 D53 0.00389 0.00000 0.00000 0.00043 0.00043 0.00432 D54 3.13964 0.00000 0.00000 -0.00018 -0.00018 3.13945 D55 -3.12625 -0.00001 0.00000 0.00151 0.00151 -3.12475 D56 0.00950 -0.00001 0.00000 0.00089 0.00089 0.01039 D57 0.00233 0.00000 0.00000 0.00020 0.00020 0.00254 D58 3.13890 0.00000 0.00000 -0.00029 -0.00029 3.13861 D59 -3.13339 0.00000 0.00000 0.00082 0.00082 -3.13257 D60 0.00317 0.00000 0.00000 0.00033 0.00033 0.00351 D61 -0.00268 0.00000 0.00000 -0.00030 -0.00030 -0.00298 D62 3.13762 0.00000 0.00000 -0.00036 -0.00036 3.13726 D63 -3.13924 -0.00001 0.00000 0.00019 0.00019 -3.13905 D64 0.00106 0.00000 0.00000 0.00013 0.00013 0.00119 D65 -0.00320 0.00001 0.00000 -0.00023 -0.00023 -0.00343 D66 -3.14049 0.00001 0.00000 0.00036 0.00036 -3.14012 D67 3.13969 0.00000 0.00000 -0.00017 -0.00017 3.13951 D68 0.00240 0.00000 0.00000 0.00042 0.00042 0.00282 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.044870 0.001800 NO RMS Displacement 0.015862 0.001200 NO Predicted change in Energy=-5.964814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441139 0.833220 -0.000237 2 6 0 2.313930 0.952883 1.382693 3 6 0 1.370680 0.193481 2.097749 4 6 0 0.564162 -0.704978 1.373590 5 6 0 0.689737 -0.825260 -0.007168 6 6 0 1.627518 -0.056098 -0.702887 7 1 0 1.724949 -0.154791 -1.780603 8 1 0 0.057281 -1.527447 -0.544288 9 1 0 -0.159073 -1.324077 1.896826 10 6 0 1.273919 0.373133 3.553195 11 6 0 0.334777 -0.127192 4.377009 12 6 0 0.269480 0.141734 5.822695 13 6 0 1.126760 -0.365179 6.727808 14 6 0 1.090823 -0.190552 8.186619 15 6 0 0.218494 0.701912 8.838375 16 6 0 0.218228 0.816472 10.225291 17 6 0 1.092161 0.047254 10.999807 18 6 0 1.969201 -0.836387 10.370200 19 6 0 1.967941 -0.950441 8.980983 20 1 0 2.653303 -1.642263 8.496395 21 1 0 2.656466 -1.437193 10.960146 22 1 0 1.091086 0.141371 12.082331 23 1 0 -0.462986 1.513894 10.706032 24 1 0 -0.457278 1.320016 8.254178 25 1 0 1.946577 -0.979721 6.356298 26 1 0 -0.617821 0.678497 6.164240 27 1 0 -0.520561 -0.659874 3.956444 28 1 0 2.059557 0.984954 3.996308 29 1 0 2.950974 1.648661 1.924211 30 1 0 3.177254 1.433971 -0.528040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393914 0.000000 3 C 2.440634 1.406314 0.000000 4 C 2.788637 2.410451 1.407873 0.000000 5 C 2.412056 2.780560 2.435610 1.391664 0.000000 6 C 1.395199 2.416371 2.823441 2.421472 1.398238 7 H 2.158425 3.402982 3.910041 3.405740 2.160154 8 H 3.398752 3.867526 3.415695 2.147473 1.086998 9 H 3.874775 3.400680 2.164139 1.086337 2.143476 10 C 3.768417 2.475644 1.469680 2.533132 3.801790 11 C 4.951711 3.748272 2.524074 3.067080 4.453572 12 C 6.253063 4.954933 3.884655 4.538535 5.924441 13 C 6.959191 5.631777 4.670015 5.394407 6.764803 14 C 8.360387 7.006914 6.107383 6.852691 8.228115 15 C 9.114739 7.748615 6.857264 7.604068 8.988769 16 C 10.464370 9.088571 8.232448 8.988164 10.374046 17 C 11.110286 9.736620 8.907614 9.669989 11.048833 18 C 10.514574 9.170366 8.357768 9.106612 10.455951 19 C 9.168843 7.840686 7.003155 7.739721 9.079446 20 H 8.852445 7.579889 6.779214 7.481802 8.765482 21 H 11.195139 9.877116 9.102441 9.839509 11.159053 22 H 12.177428 10.799822 9.988631 10.755049 12.134721 23 H 11.114020 9.744262 8.899907 9.647429 11.026017 24 H 8.762029 7.418335 6.520132 7.244752 8.612067 25 H 6.628490 5.348519 4.454582 5.178217 6.488236 26 H 6.883455 5.615483 4.552551 5.124589 6.485158 27 H 5.162976 4.154458 2.785633 2.801749 4.147577 28 H 4.017587 2.626160 2.169218 3.459874 4.602294 29 H 2.151366 1.087737 2.155224 3.397009 3.868294 30 H 1.086896 2.151203 3.420131 3.875506 3.400467 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157699 2.488730 0.000000 9 H 3.399733 4.294212 2.459107 0.000000 10 C 4.292262 5.378805 4.677797 2.770839 0.000000 11 C 5.242288 6.312649 5.124147 2.797808 1.345728 12 C 6.668331 7.747030 6.585565 4.212447 2.492604 13 C 7.453960 8.532007 7.441641 5.090308 3.262656 14 C 8.906707 9.987438 8.892931 6.512190 4.671175 15 C 9.674483 10.759463 9.645226 7.241015 5.399550 16 C 11.053169 12.138989 11.022871 8.607418 6.769630 17 C 11.715389 12.797661 11.696870 9.290339 7.455954 18 C 11.105803 12.172356 11.102209 8.750169 6.958297 19 C 9.731037 10.793695 9.732129 7.406016 5.629777 20 H 9.391217 10.425503 9.406724 7.180879 5.513597 21 H 11.789508 12.838964 11.794741 9.491250 7.749299 22 H 12.797990 13.880578 12.778310 10.366048 8.534242 23 H 11.704636 12.786228 11.665767 9.260051 7.448573 24 H 9.298875 10.374681 9.262063 6.891740 5.098320 25 H 7.126498 8.181613 7.175481 4.943606 3.184347 26 H 7.262136 8.324871 7.094103 4.736198 3.238747 27 H 5.166058 6.181516 4.619867 2.194053 2.109472 28 H 4.832482 5.897770 5.562219 3.829069 1.089909 29 H 3.399909 4.298979 4.955260 4.302361 2.663283 30 H 2.156979 2.490436 4.301684 4.961641 4.626504 11 12 13 14 15 11 C 0.000000 12 C 1.471935 0.000000 13 C 2.492013 1.345778 0.000000 14 C 3.884424 2.524511 1.469666 0.000000 15 C 4.539242 3.067690 2.533402 1.407919 0.000000 16 C 5.925073 4.454295 3.801857 2.435509 1.391639 17 C 6.668246 5.242920 4.292001 2.823221 2.421499 18 C 6.252410 4.952330 3.768125 2.440630 2.788875 19 C 4.953942 3.748653 2.475261 1.406336 2.410637 20 H 4.963904 4.001741 2.662552 2.155173 3.397117 21 H 7.102397 5.880826 4.626220 3.420206 3.875744 22 H 7.747007 6.313325 5.378549 3.909827 3.405712 23 H 6.586814 5.125066 4.678084 3.415684 2.147526 24 H 4.213573 2.797969 2.771077 2.164023 1.086281 25 H 2.691150 2.086876 1.089854 2.169142 3.460472 26 H 2.179627 1.091820 2.109605 2.786526 2.801958 27 H 1.091892 2.179365 3.237431 4.550956 5.121905 28 H 2.087264 2.692784 3.186544 4.458583 5.187990 29 H 4.001795 4.965826 5.518863 6.786798 7.494562 30 H 5.880171 7.103299 7.751696 9.107005 9.849868 16 17 18 19 20 16 C 0.000000 17 C 1.398331 0.000000 18 C 2.412228 1.395143 0.000000 19 C 2.780607 2.416202 1.393891 0.000000 20 H 3.868339 3.399809 2.151413 1.087734 0.000000 21 H 3.400591 2.156897 1.086894 2.151298 2.472273 22 H 2.160148 1.086608 2.158353 3.402835 4.298931 23 H 1.086996 2.157734 3.398843 3.867575 4.955308 24 H 2.143631 3.399877 3.874974 3.400721 4.302265 25 H 4.602457 4.831861 4.016524 2.624935 2.349136 26 H 4.148512 5.167709 5.165042 4.156158 4.639519 27 H 6.482580 7.260155 6.882320 5.614540 5.625802 28 H 6.497623 7.131909 6.629626 5.348003 5.244577 29 H 8.778860 9.401390 8.858559 7.584176 7.356113 30 H 11.170106 11.796688 11.197569 9.877721 9.548726 21 22 23 24 25 21 H 0.000000 22 H 2.490296 0.000000 23 H 4.301681 2.488605 0.000000 24 H 4.961841 4.294344 2.459514 0.000000 25 H 4.680667 5.897132 5.562759 3.830047 0.000000 26 H 6.180439 6.183257 4.620577 2.192068 3.059855 27 H 7.729784 8.322826 7.091228 4.732281 3.456641 28 H 7.397171 8.187389 7.187725 4.957437 3.072827 29 H 9.552872 10.436403 9.423039 7.196713 5.249819 30 H 11.852984 12.846959 11.809407 9.505270 7.398282 26 27 28 29 30 26 H 0.000000 27 H 2.583613 0.000000 28 H 3.458641 3.060075 0.000000 29 H 5.626310 4.637980 2.351323 0.000000 30 H 7.730456 6.178076 4.681942 2.472008 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3726398 0.1467073 0.1454157 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0537964015 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.002017 -0.000960 0.000091 Rot= 1.000000 0.000050 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.104964458 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000218 0.000000898 0.000002766 2 6 -0.000004957 -0.000000351 -0.000000856 3 6 0.000001130 0.000001972 0.000012401 4 6 -0.000000283 0.000001286 -0.000000537 5 6 -0.000001397 -0.000000377 0.000003998 6 6 -0.000003676 -0.000001544 -0.000004466 7 1 -0.000003053 0.000000094 -0.000000462 8 1 -0.000000734 -0.000001485 0.000000090 9 1 -0.000001434 -0.000002883 -0.000001493 10 6 0.003279163 -0.004490052 0.000951556 11 6 -0.003236359 0.009117437 -0.001810256 12 6 -0.003452847 -0.009090540 0.001515599 13 6 0.003370029 0.004460405 -0.000671566 14 6 -0.000001905 0.000011280 -0.000004609 15 6 -0.000000483 -0.000002073 -0.000006906 16 6 0.000002534 -0.000003279 0.000007645 17 6 0.000004050 -0.000002007 -0.000000163 18 6 0.000006071 0.000000537 -0.000004001 19 6 0.000005483 0.000000760 0.000000715 20 1 0.000002141 0.000001247 0.000000311 21 1 0.000001654 0.000001242 -0.000000705 22 1 0.000001155 0.000001686 0.000001120 23 1 0.000001676 -0.000000184 0.000002170 24 1 -0.000000445 -0.000003472 -0.000004945 25 1 0.000002817 -0.000002891 0.000001551 26 1 0.000015872 0.000009588 0.000029398 27 1 0.000018031 -0.000011459 -0.000012551 28 1 0.000000956 0.000002491 -0.000003301 29 1 -0.000001310 0.000000996 -0.000001328 30 1 -0.000003661 0.000000680 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117437 RMS 0.001690696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005831325 RMS 0.000685617 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.78D-05 DEPred=-5.96D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.1345D+00 3.2592D-01 Trust test= 9.70D-01 RLast= 1.09D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00208 0.01110 0.01726 0.01816 Eigenvalues --- 0.01964 0.02025 0.02061 0.02086 0.02104 Eigenvalues --- 0.02147 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02370 0.02482 0.02536 0.02575 0.02608 Eigenvalues --- 0.02663 0.02724 0.02772 0.02859 0.02925 Eigenvalues --- 0.02978 0.10847 0.11925 0.11962 0.12338 Eigenvalues --- 0.12852 0.13190 0.13572 0.13876 0.14602 Eigenvalues --- 0.14722 0.15408 0.15797 0.15905 0.15991 Eigenvalues --- 0.16177 0.16673 0.19044 0.20579 0.20842 Eigenvalues --- 0.21904 0.22090 0.22238 0.22752 0.23050 Eigenvalues --- 0.23916 0.25564 0.32847 0.33803 0.34050 Eigenvalues --- 0.34786 0.34853 0.34991 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35360 0.35417 0.35734 0.36867 Eigenvalues --- 0.38619 0.41831 0.42113 0.42313 0.43023 Eigenvalues --- 0.44894 0.45618 0.46519 0.47780 0.48802 Eigenvalues --- 0.48985 0.57686 0.601841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37490576D-07 EMin= 1.09570445D-03 Quartic linear search produced a step of -0.02065. Iteration 1 RMS(Cart)= 0.00251216 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412 R2 2.63654 0.00000 0.00000 0.00000 0.00000 2.63655 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66049 0.00000 0.00000 0.00001 0.00001 2.66050 R7 2.77729 -0.00001 0.00002 -0.00004 -0.00002 2.77727 R8 2.62986 0.00000 0.00000 -0.00001 -0.00001 2.62986 R9 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R10 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54306 0.00004 -0.00002 0.00009 0.00006 2.54312 R14 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R15 2.78155 0.00001 0.00009 -0.00006 0.00003 2.78159 R16 2.06338 0.00000 0.00001 -0.00002 -0.00002 2.06336 R17 2.54315 0.00001 -0.00002 0.00006 0.00003 2.54318 R18 2.06324 0.00000 0.00001 -0.00002 -0.00001 2.06323 R19 2.77727 -0.00001 0.00002 -0.00005 -0.00003 2.77724 R20 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 R21 2.66058 -0.00001 0.00000 0.00000 0.00000 2.66058 R22 2.65759 0.00000 0.00000 0.00002 0.00001 2.65760 R23 2.62982 0.00001 0.00000 0.00001 0.00001 2.62983 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64246 0.00000 0.00000 0.00000 0.00001 2.64247 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63644 0.00000 0.00000 -0.00001 -0.00001 2.63643 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63407 0.00000 0.00000 -0.00001 -0.00001 2.63406 R30 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09573 0.00000 0.00000 0.00001 0.00000 2.09573 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09752 0.00000 0.00000 -0.00001 -0.00001 2.09751 A4 2.11684 0.00000 0.00000 0.00000 0.00001 2.11684 A5 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08906 A6 2.07727 0.00000 0.00000 0.00001 0.00001 2.07728 A7 2.05704 0.00000 0.00000 -0.00001 -0.00001 2.05703 A8 2.07338 0.00000 -0.00001 0.00001 0.00000 2.07337 A9 2.15277 0.00000 0.00001 0.00000 0.00001 2.15279 A10 2.11040 0.00000 0.00000 0.00001 0.00001 2.11041 A11 2.09132 0.00000 0.00001 0.00001 0.00002 2.09133 A12 2.08139 0.00000 -0.00001 -0.00002 -0.00003 2.08136 A13 2.10208 0.00000 0.00000 0.00000 0.00001 2.10209 A14 2.08701 0.00000 0.00000 0.00001 0.00001 2.08702 A15 2.09407 0.00000 0.00000 -0.00001 -0.00001 2.09406 A16 2.08423 0.00000 0.00000 -0.00001 -0.00001 2.08422 A17 2.10030 0.00000 0.00000 0.00001 0.00001 2.10031 A18 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A19 2.22275 0.00000 0.00002 -0.00003 -0.00001 2.22274 A20 2.00841 0.00000 -0.00002 -0.00001 -0.00004 2.00838 A21 2.05202 0.00000 0.00000 0.00004 0.00005 2.05207 A22 2.17036 0.00010 0.00001 -0.00002 -0.00001 2.17036 A23 2.08549 0.00034 0.00008 -0.00023 -0.00015 2.08534 A24 2.01826 -0.00009 -0.00002 0.00029 0.00027 2.01853 A25 2.16940 0.00007 0.00001 -0.00033 -0.00032 2.16908 A26 2.01874 -0.00006 -0.00001 0.00047 0.00047 2.01921 A27 2.08573 0.00035 0.00008 -0.00014 -0.00005 2.08568 A28 2.22340 0.00000 0.00002 0.00017 0.00019 2.22359 A29 2.05140 0.00000 0.00000 -0.00006 -0.00006 2.05134 A30 2.00838 0.00000 -0.00002 -0.00010 -0.00012 2.00826 A31 2.15313 0.00000 0.00001 0.00012 0.00014 2.15326 A32 2.07284 0.00000 -0.00001 -0.00010 -0.00011 2.07273 A33 2.05721 0.00000 0.00000 -0.00002 -0.00002 2.05719 A34 2.11023 0.00000 0.00000 -0.00001 -0.00001 2.11022 A35 2.09114 0.00000 0.00001 0.00003 0.00004 2.09118 A36 2.08175 0.00001 0.00000 -0.00003 -0.00003 2.08172 A37 2.10204 0.00000 0.00000 0.00002 0.00002 2.10206 A38 2.08714 0.00000 0.00000 0.00001 0.00001 2.08715 A39 2.09399 0.00000 0.00000 -0.00003 -0.00003 2.09397 A40 2.08443 0.00000 0.00000 -0.00001 -0.00001 2.08442 A41 2.09849 0.00000 0.00000 -0.00002 -0.00002 2.09847 A42 2.10026 0.00000 0.00000 0.00003 0.00003 2.10029 A43 2.09558 0.00000 0.00000 -0.00001 -0.00001 2.09557 A44 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 A45 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 A46 2.11683 0.00000 0.00000 0.00003 0.00003 2.11687 A47 2.07716 0.00000 0.00000 -0.00002 -0.00002 2.07714 A48 2.08918 0.00000 0.00000 -0.00001 -0.00001 2.08917 D1 -0.00391 0.00000 0.00001 0.00001 0.00001 -0.00389 D2 -3.14086 0.00000 0.00000 -0.00001 -0.00002 -3.14087 D3 3.13937 0.00000 0.00000 0.00001 0.00001 3.13938 D4 0.00242 0.00000 -0.00001 -0.00002 -0.00002 0.00240 D5 -0.00300 0.00000 0.00001 -0.00002 -0.00002 -0.00302 D6 -3.13864 0.00000 0.00000 0.00001 0.00000 -3.13864 D7 3.13690 0.00000 0.00001 -0.00002 -0.00002 3.13688 D8 0.00126 0.00000 0.00000 0.00001 0.00001 0.00126 D9 0.01082 0.00000 -0.00002 0.00001 -0.00001 0.01081 D10 -3.13092 0.00000 -0.00002 -0.00006 -0.00008 -3.13100 D11 -3.13539 0.00000 -0.00001 0.00003 0.00002 -3.13536 D12 0.00606 0.00000 -0.00001 -0.00004 -0.00005 0.00601 D13 -0.01111 0.00000 0.00002 -0.00001 0.00001 -0.01110 D14 3.11703 0.00000 0.00004 -0.00006 -0.00002 3.11701 D15 3.13064 0.00000 0.00002 0.00006 0.00008 3.13072 D16 -0.02440 0.00000 0.00004 0.00001 0.00005 -0.02435 D17 2.98286 0.00000 0.00033 -0.00040 -0.00007 2.98279 D18 -0.15685 0.00000 0.00028 -0.00032 -0.00004 -0.15688 D19 -0.15889 0.00000 0.00033 -0.00047 -0.00014 -0.15903 D20 2.98459 0.00000 0.00028 -0.00039 -0.00011 2.98448 D21 0.00455 0.00000 -0.00001 -0.00001 -0.00001 0.00453 D22 3.13933 0.00000 0.00000 -0.00002 -0.00001 3.13931 D23 -3.12367 0.00000 -0.00003 0.00005 0.00002 -3.12366 D24 0.01111 0.00000 -0.00002 0.00004 0.00002 0.01113 D25 0.00268 0.00000 0.00000 0.00002 0.00002 0.00270 D26 3.13833 0.00000 0.00001 -0.00001 0.00000 3.13833 D27 -3.13207 0.00000 -0.00002 0.00003 0.00002 -3.13206 D28 0.00358 0.00000 -0.00001 0.00000 0.00000 0.00357 D29 -3.09475 -0.00148 -0.00028 -0.00032 -0.00060 -3.09535 D30 -0.10400 0.00147 0.00046 -0.00006 0.00040 -0.10360 D31 0.04492 -0.00148 -0.00023 -0.00040 -0.00063 0.04429 D32 3.03567 0.00147 0.00050 -0.00014 0.00036 3.03603 D33 -1.25664 0.00583 0.00000 0.00000 0.00000 -1.25664 D34 2.03246 0.00296 -0.00071 -0.00004 -0.00075 2.03171 D35 2.03055 0.00295 -0.00072 -0.00021 -0.00093 2.02963 D36 -0.96353 0.00008 -0.00143 -0.00025 -0.00168 -0.96521 D37 -3.09114 -0.00147 -0.00028 0.00000 -0.00028 -3.09141 D38 0.04791 -0.00147 -0.00023 0.00025 0.00002 0.04793 D39 -0.10235 0.00147 0.00045 0.00009 0.00054 -0.10181 D40 3.03670 0.00147 0.00051 0.00034 0.00084 3.03754 D41 -0.15020 0.00001 0.00032 0.00389 0.00421 -0.14599 D42 2.99016 0.00000 0.00033 0.00376 0.00409 2.99425 D43 2.99388 0.00000 0.00027 0.00365 0.00392 2.99780 D44 -0.14894 0.00000 0.00027 0.00352 0.00380 -0.14514 D45 3.12996 0.00000 0.00002 0.00014 0.00017 3.13012 D46 -0.02423 0.00000 0.00004 0.00044 0.00048 -0.02374 D47 -0.01042 0.00000 0.00002 0.00027 0.00029 -0.01013 D48 3.11858 0.00000 0.00004 0.00057 0.00061 3.11919 D49 -3.13043 0.00000 -0.00002 -0.00016 -0.00018 -3.13061 D50 0.00629 0.00000 -0.00001 -0.00009 -0.00009 0.00620 D51 0.01000 0.00000 -0.00002 -0.00028 -0.00029 0.00970 D52 -3.13646 0.00000 -0.00001 -0.00021 -0.00021 -3.13668 D53 0.00432 0.00000 -0.00001 -0.00010 -0.00011 0.00421 D54 3.13945 0.00000 0.00000 0.00002 0.00003 3.13948 D55 -3.12475 0.00000 -0.00003 -0.00040 -0.00043 -3.12517 D56 0.01039 0.00000 -0.00002 -0.00027 -0.00029 0.01010 D57 0.00254 0.00000 0.00000 -0.00006 -0.00007 0.00247 D58 3.13861 0.00000 0.00001 0.00008 0.00008 3.13869 D59 -3.13257 0.00000 -0.00002 -0.00019 -0.00021 -3.13278 D60 0.00351 0.00000 -0.00001 -0.00005 -0.00006 0.00344 D61 -0.00298 0.00000 0.00001 0.00006 0.00006 -0.00291 D62 3.13726 0.00000 0.00001 0.00012 0.00013 3.13739 D63 -3.13905 0.00000 0.00000 -0.00008 -0.00009 -3.13913 D64 0.00119 0.00000 0.00000 -0.00002 -0.00002 0.00117 D65 -0.00343 0.00000 0.00000 0.00012 0.00012 -0.00331 D66 -3.14012 0.00000 -0.00001 0.00005 0.00004 -3.14008 D67 3.13951 0.00000 0.00000 0.00005 0.00005 3.13957 D68 0.00282 0.00000 -0.00001 -0.00002 -0.00003 0.00279 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008869 0.001800 NO RMS Displacement 0.002513 0.001200 NO Predicted change in Energy=-9.042732D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442855 0.831354 0.000191 2 6 0 2.315202 0.951640 1.383027 3 6 0 1.370735 0.193621 2.097945 4 6 0 0.563439 -0.704102 1.373735 5 6 0 0.689454 -0.825004 -0.006925 6 6 0 1.628452 -0.057206 -0.702513 7 1 0 1.726222 -0.156386 -1.780154 8 1 0 0.056386 -1.526610 -0.544081 9 1 0 -0.160760 -1.322178 1.896852 10 6 0 1.273649 0.373816 3.553291 11 6 0 0.333502 -0.125057 4.376894 12 6 0 0.268413 0.143790 5.822621 13 6 0 1.124906 -0.364891 6.727511 14 6 0 1.089797 -0.190564 8.186364 15 6 0 0.216070 0.699772 8.839153 16 6 0 0.216989 0.814131 10.226089 17 6 0 1.093419 0.046752 10.999611 18 6 0 1.971709 -0.834912 10.368987 19 6 0 1.969257 -0.948768 8.979760 20 1 0 2.655583 -1.639075 8.494377 21 1 0 2.660828 -1.434364 10.958143 22 1 0 1.093174 0.140685 12.082154 23 1 0 -0.465361 1.509873 10.707655 24 1 0 -0.461971 1.316183 8.255798 25 1 0 1.943631 -0.980697 6.355670 26 1 0 -0.617513 0.682620 6.164459 27 1 0 -0.522113 -0.657029 3.956019 28 1 0 2.059919 0.984764 3.996494 29 1 0 2.952880 1.646815 1.924573 30 1 0 3.179924 1.431030 -0.527502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393916 0.000000 3 C 2.440639 1.406313 0.000000 4 C 2.788630 2.410444 1.407876 0.000000 5 C 2.412050 2.780555 2.435615 1.391661 0.000000 6 C 1.395200 2.416376 2.823455 2.421474 1.398239 7 H 2.158431 3.402990 3.910055 3.405742 2.160157 8 H 3.398744 3.867521 3.415701 2.147473 1.086998 9 H 3.874768 3.400683 2.164154 1.086338 2.143458 10 C 3.768409 2.475632 1.469669 2.533135 3.801788 11 C 4.951729 3.748286 2.524087 3.067104 4.453594 12 C 6.253130 4.954993 3.884689 4.538562 5.924478 13 C 6.958795 5.631480 4.669609 5.393814 6.764166 14 C 8.359935 7.006542 6.106993 6.852203 8.227561 15 C 9.116092 7.750071 6.858084 7.604209 8.989000 16 C 10.465361 9.089618 8.233036 8.988283 10.374226 17 C 11.109627 9.736029 8.907195 9.669651 11.048393 18 C 10.512390 9.168272 8.356385 9.105761 10.454847 19 C 9.166558 7.838468 7.001618 7.738721 9.078200 20 H 8.848699 7.576210 6.776721 7.480293 8.763590 21 H 11.191859 9.873971 9.100427 9.838353 11.157524 22 H 12.176719 10.799181 9.988206 10.754743 12.134305 23 H 11.116110 9.746375 8.901172 9.647910 11.026671 24 H 8.765165 7.421628 6.522125 7.245399 8.612958 25 H 6.627584 5.347819 4.453701 5.176979 6.486896 26 H 6.883761 5.615628 4.552887 5.125298 6.485913 27 H 5.162837 4.154329 2.785483 2.801575 4.147413 28 H 4.017538 2.626114 2.169186 3.459853 4.602260 29 H 2.151360 1.087738 2.155229 3.397008 3.868290 30 H 1.086896 2.151205 3.420134 3.875499 3.400460 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157693 2.488723 0.000000 9 H 3.399725 4.294199 2.459085 0.000000 10 C 4.292265 5.378808 4.677799 2.770869 0.000000 11 C 5.242316 6.312677 5.124172 2.797857 1.345761 12 C 6.668394 7.747097 6.585597 4.212471 2.492643 13 C 7.453421 8.531437 7.440926 5.089656 3.262436 14 C 8.906181 9.986876 8.892335 6.511713 4.670941 15 C 9.675290 10.760263 9.645069 7.240568 5.400468 16 C 11.053769 12.139587 11.022769 8.607131 6.770277 17 C 11.714810 12.797035 11.696484 9.290165 7.455678 18 C 11.104088 12.170550 11.101439 8.749967 6.957156 19 C 9.729206 10.791788 9.731214 7.405673 5.628469 20 H 9.388296 10.422479 9.405435 7.180498 5.511425 21 H 11.786995 12.836313 11.793760 9.491098 7.747620 22 H 12.797398 13.879934 12.777973 10.365939 8.533957 23 H 11.706055 12.787683 11.665934 9.259781 7.449812 24 H 9.300936 10.376752 9.262183 6.891145 5.100393 25 H 7.125316 8.180367 7.174001 4.942280 3.183852 26 H 7.262713 8.325497 7.095022 4.737120 3.238835 27 H 5.165911 6.181370 4.619711 2.193893 2.109406 28 H 4.832446 5.897732 5.562190 3.829084 1.089911 29 H 3.399909 4.298980 4.955255 4.302376 2.663281 30 H 2.156975 2.490437 4.301674 4.961634 4.626495 11 12 13 14 15 11 C 0.000000 12 C 1.471952 0.000000 13 C 2.491835 1.345794 0.000000 14 C 3.884370 2.524628 1.469651 0.000000 15 C 4.539371 3.067788 2.533480 1.407917 0.000000 16 C 5.925262 4.454496 3.801902 2.435506 1.391643 17 C 6.668386 5.243212 4.292002 2.823241 2.421519 18 C 6.252423 4.952627 3.768069 2.440655 2.788891 19 C 4.953844 3.748877 2.475170 1.406343 2.410626 20 H 4.963666 4.001933 2.662392 2.155166 3.397101 21 H 7.102363 5.881140 4.626130 3.420224 3.875757 22 H 7.747176 6.313635 5.378551 3.909848 3.405722 23 H 6.587087 5.125248 4.678166 3.415686 2.147536 24 H 4.213769 2.797913 2.771254 2.164046 1.086281 25 H 2.690760 2.086856 1.089859 2.169050 3.460654 26 H 2.179945 1.091813 2.109580 2.786657 2.801632 27 H 1.091882 2.179552 3.237157 4.551007 5.121604 28 H 2.087324 2.692856 3.186577 4.458424 5.189638 29 H 4.001818 4.965907 5.518756 6.786536 7.496562 30 H 5.880189 7.103376 7.751364 9.106572 9.851568 16 17 18 19 20 16 C 0.000000 17 C 1.398334 0.000000 18 C 2.412220 1.395139 0.000000 19 C 2.780575 2.416185 1.393887 0.000000 20 H 3.868306 3.399789 2.151400 1.087733 0.000000 21 H 3.400586 2.156895 1.086891 2.151295 2.472261 22 H 2.160140 1.086610 2.158368 3.402833 4.298931 23 H 1.086998 2.157721 3.398827 3.867545 4.955276 24 H 2.143616 3.399883 3.874994 3.400735 4.302280 25 H 4.602482 4.831635 4.016061 2.624409 2.348277 26 H 4.148558 5.168202 5.165755 4.156768 4.640252 27 H 6.482621 7.260678 6.883092 5.615159 5.626621 28 H 6.498720 7.131454 6.627795 5.345999 5.241212 29 H 8.780298 9.400751 8.856060 7.581572 7.351720 30 H 11.171360 11.795934 11.194987 9.875079 9.544358 21 22 23 24 25 21 H 0.000000 22 H 2.490325 0.000000 23 H 4.301667 2.488565 0.000000 24 H 4.961860 4.294330 2.459498 0.000000 25 H 4.680057 5.896896 5.562909 3.830544 0.000000 26 H 6.181306 6.183789 4.620404 2.190729 3.059843 27 H 7.730789 8.323435 7.091070 4.731309 3.455862 28 H 7.394446 8.186877 7.189747 4.960992 3.072828 29 H 9.549050 10.435678 9.425797 7.201037 5.249479 30 H 11.849050 12.846125 11.811988 9.509098 7.397493 26 27 28 29 30 26 H 0.000000 27 H 2.584757 0.000000 28 H 3.458324 3.060067 0.000000 29 H 5.626189 4.637892 2.351286 0.000000 30 H 7.730652 6.177947 4.681891 2.472000 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3716863 0.1467351 0.1454156 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0605217504 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000110 -0.000065 -0.000044 Rot= 1.000000 0.000003 0.000011 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104964529 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002444 0.000001743 0.000000436 2 6 -0.000002585 -0.000000454 -0.000002482 3 6 -0.000001212 -0.000001154 0.000000344 4 6 -0.000001129 -0.000001124 0.000002422 5 6 -0.000000820 0.000001523 -0.000001947 6 6 -0.000002672 -0.000001872 -0.000000325 7 1 -0.000002846 0.000000362 -0.000000195 8 1 -0.000001456 -0.000001772 0.000000956 9 1 -0.000000429 -0.000001417 0.000000693 10 6 0.003237228 -0.004488627 0.000990648 11 6 -0.003180741 0.009096873 -0.001850488 12 6 -0.003411069 -0.009064765 0.001544933 13 6 0.003360865 0.004454940 -0.000686695 14 6 0.000000470 -0.000001046 0.000001825 15 6 0.000002363 0.000000884 0.000003324 16 6 0.000000863 -0.000000329 -0.000000186 17 6 0.000002777 -0.000000265 0.000000496 18 6 0.000002357 0.000001087 0.000000268 19 6 0.000000447 -0.000000120 -0.000001001 20 1 0.000003576 0.000001515 0.000000212 21 1 0.000003537 0.000000963 -0.000000188 22 1 0.000003142 0.000000562 -0.000000371 23 1 0.000000771 -0.000000557 -0.000000559 24 1 0.000000833 0.000000275 0.000001633 25 1 0.000002070 0.000003351 0.000001258 26 1 -0.000002447 -0.000003282 -0.000005367 27 1 -0.000004202 0.000000898 0.000000272 28 1 -0.000001613 -0.000000604 0.000001400 29 1 -0.000002296 0.000001073 -0.000000517 30 1 -0.000003338 0.000001338 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096873 RMS 0.001685590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005814231 RMS 0.000683540 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.06D-08 DEPred=-9.04D-08 R= 7.80D-01 Trust test= 7.80D-01 RLast= 8.51D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00133 0.00215 0.01067 0.01726 0.01818 Eigenvalues --- 0.01964 0.02025 0.02060 0.02086 0.02108 Eigenvalues --- 0.02148 0.02158 0.02173 0.02233 0.02339 Eigenvalues --- 0.02371 0.02486 0.02532 0.02574 0.02607 Eigenvalues --- 0.02656 0.02725 0.02774 0.02860 0.02926 Eigenvalues --- 0.02971 0.10833 0.11938 0.12006 0.12350 Eigenvalues --- 0.12889 0.13305 0.13567 0.13865 0.14612 Eigenvalues --- 0.14727 0.15406 0.15796 0.15905 0.15976 Eigenvalues --- 0.16081 0.16658 0.19011 0.20596 0.20845 Eigenvalues --- 0.21903 0.22091 0.22237 0.22753 0.23048 Eigenvalues --- 0.23916 0.25564 0.32847 0.33804 0.34068 Eigenvalues --- 0.34795 0.34862 0.34996 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35201 0.35216 0.35230 Eigenvalues --- 0.35324 0.35363 0.35419 0.35738 0.36844 Eigenvalues --- 0.38626 0.41845 0.42140 0.42320 0.43015 Eigenvalues --- 0.44894 0.45618 0.46520 0.47780 0.48805 Eigenvalues --- 0.48985 0.57785 0.603801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.17251882D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75343 0.24657 Iteration 1 RMS(Cart)= 0.00090086 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412 R2 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66050 0.00000 0.00000 0.00000 0.00000 2.66050 R7 2.77727 0.00000 0.00001 0.00000 0.00000 2.77727 R8 2.62986 0.00000 0.00000 0.00000 0.00000 2.62986 R9 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R10 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54312 -0.00001 -0.00002 0.00000 -0.00001 2.54311 R14 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R15 2.78159 0.00000 -0.00001 0.00002 0.00001 2.78160 R16 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R17 2.54318 0.00000 -0.00001 0.00000 0.00000 2.54318 R18 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R19 2.77724 0.00001 0.00001 0.00000 0.00001 2.77725 R20 2.05954 0.00000 0.00000 0.00000 0.00000 2.05953 R21 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R22 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R23 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R28 2.05340 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63406 0.00000 0.00000 0.00000 0.00000 2.63406 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A5 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A6 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 A7 2.05703 0.00000 0.00000 0.00000 0.00000 2.05702 A8 2.07337 0.00000 0.00000 0.00000 0.00001 2.07338 A9 2.15279 0.00000 0.00000 0.00000 0.00000 2.15278 A10 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A11 2.09133 0.00000 0.00000 0.00001 0.00000 2.09134 A12 2.08136 0.00000 0.00001 -0.00001 0.00000 2.08136 A13 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A14 2.08702 0.00000 0.00000 0.00000 -0.00001 2.08701 A15 2.09406 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08422 0.00000 0.00000 0.00000 0.00000 2.08421 A17 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A18 2.09864 0.00000 0.00000 0.00000 0.00000 2.09865 A19 2.22274 0.00000 0.00000 -0.00001 -0.00001 2.22273 A20 2.00838 0.00000 0.00001 0.00001 0.00002 2.00839 A21 2.05207 0.00000 -0.00001 0.00000 -0.00001 2.05206 A22 2.17036 0.00010 0.00000 -0.00005 -0.00005 2.17031 A23 2.08534 0.00036 0.00004 -0.00001 0.00003 2.08537 A24 2.01853 -0.00010 -0.00007 0.00007 0.00000 2.01853 A25 2.16908 0.00011 0.00008 -0.00005 0.00003 2.16911 A26 2.01921 -0.00012 -0.00011 0.00007 -0.00004 2.01917 A27 2.08568 0.00037 0.00001 -0.00002 0.00000 2.08567 A28 2.22359 0.00000 -0.00005 -0.00002 -0.00006 2.22352 A29 2.05134 0.00000 0.00002 0.00002 0.00003 2.05137 A30 2.00826 0.00000 0.00003 0.00000 0.00003 2.00829 A31 2.15326 0.00000 -0.00003 0.00000 -0.00004 2.15323 A32 2.07273 0.00000 0.00003 0.00000 0.00003 2.07276 A33 2.05719 0.00000 0.00001 0.00000 0.00001 2.05720 A34 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A35 2.09118 0.00000 -0.00001 -0.00001 -0.00002 2.09116 A36 2.08172 0.00000 0.00001 0.00001 0.00002 2.08174 A37 2.10206 0.00000 0.00000 0.00000 0.00000 2.10205 A38 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 A39 2.09397 0.00000 0.00001 0.00000 0.00001 2.09398 A40 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A41 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A42 2.10029 0.00000 -0.00001 0.00000 0.00000 2.10029 A43 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A44 2.09748 0.00000 0.00000 0.00000 0.00000 2.09747 A45 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A46 2.11687 0.00000 -0.00001 0.00000 -0.00001 2.11686 A47 2.07714 0.00000 0.00000 0.00000 0.00001 2.07715 A48 2.08917 0.00000 0.00000 0.00000 0.00000 2.08917 D1 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00390 D2 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D3 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D4 0.00240 0.00000 0.00001 -0.00001 0.00000 0.00240 D5 -0.00302 0.00000 0.00000 0.00000 0.00001 -0.00301 D6 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D7 3.13688 0.00000 0.00000 0.00000 0.00001 3.13689 D8 0.00126 0.00000 0.00000 0.00000 -0.00001 0.00126 D9 0.01081 0.00000 0.00000 0.00000 0.00000 0.01081 D10 -3.13100 0.00000 0.00002 0.00000 0.00002 -3.13098 D11 -3.13536 0.00000 -0.00001 0.00000 0.00000 -3.13537 D12 0.00601 0.00000 0.00001 0.00000 0.00001 0.00603 D13 -0.01110 0.00000 0.00000 0.00000 0.00000 -0.01110 D14 3.11701 0.00000 0.00001 0.00001 0.00001 3.11702 D15 3.13072 0.00000 -0.00002 0.00000 -0.00002 3.13070 D16 -0.02435 0.00000 -0.00001 0.00001 -0.00001 -0.02436 D17 2.98279 0.00000 0.00002 0.00011 0.00013 2.98292 D18 -0.15688 0.00000 0.00001 0.00007 0.00008 -0.15681 D19 -0.15903 0.00000 0.00004 0.00011 0.00015 -0.15888 D20 2.98448 0.00000 0.00003 0.00007 0.00010 2.98457 D21 0.00453 0.00000 0.00000 0.00000 0.00001 0.00454 D22 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D23 -3.12366 0.00000 0.00000 0.00000 -0.00001 -3.12366 D24 0.01113 0.00000 0.00000 -0.00001 -0.00001 0.01111 D25 0.00270 0.00000 0.00000 0.00000 -0.00001 0.00269 D26 3.13833 0.00000 0.00000 0.00001 0.00001 3.13833 D27 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D28 0.00357 0.00000 0.00000 0.00001 0.00001 0.00358 D29 -3.09535 -0.00146 0.00015 -0.00009 0.00006 -3.09529 D30 -0.10360 0.00146 -0.00010 0.00001 -0.00009 -0.10370 D31 0.04429 -0.00146 0.00016 -0.00004 0.00011 0.04440 D32 3.03603 0.00146 -0.00009 0.00005 -0.00004 3.03599 D33 -1.25664 0.00581 0.00000 0.00000 0.00000 -1.25664 D34 2.03171 0.00295 0.00019 -0.00008 0.00011 2.03182 D35 2.02963 0.00296 0.00023 -0.00008 0.00015 2.02978 D36 -0.96521 0.00009 0.00041 -0.00016 0.00025 -0.96496 D37 -3.09141 -0.00146 0.00007 -0.00008 -0.00001 -3.09142 D38 0.04793 -0.00146 -0.00001 -0.00010 -0.00010 0.04783 D39 -0.10181 0.00146 -0.00013 0.00001 -0.00012 -0.10193 D40 3.03754 0.00146 -0.00021 -0.00001 -0.00022 3.03732 D41 -0.14599 0.00000 -0.00104 -0.00052 -0.00156 -0.14755 D42 2.99425 0.00000 -0.00101 -0.00051 -0.00151 2.99273 D43 2.99780 0.00000 -0.00097 -0.00050 -0.00146 2.99634 D44 -0.14514 0.00000 -0.00094 -0.00048 -0.00142 -0.14656 D45 3.13012 0.00000 -0.00004 -0.00003 -0.00007 3.13005 D46 -0.02374 0.00000 -0.00012 -0.00007 -0.00019 -0.02393 D47 -0.01013 0.00000 -0.00007 -0.00004 -0.00011 -0.01024 D48 3.11919 0.00000 -0.00015 -0.00008 -0.00023 3.11896 D49 -3.13061 0.00000 0.00004 0.00003 0.00007 -3.13054 D50 0.00620 0.00000 0.00002 0.00002 0.00004 0.00624 D51 0.00970 0.00000 0.00007 0.00004 0.00011 0.00982 D52 -3.13668 0.00000 0.00005 0.00003 0.00009 -3.13659 D53 0.00421 0.00000 0.00003 0.00002 0.00005 0.00425 D54 3.13948 0.00000 -0.00001 -0.00001 -0.00001 3.13947 D55 -3.12517 0.00000 0.00011 0.00006 0.00016 -3.12501 D56 0.01010 0.00000 0.00007 0.00003 0.00010 0.01020 D57 0.00247 0.00000 0.00002 0.00001 0.00003 0.00249 D58 3.13869 0.00000 -0.00002 -0.00001 -0.00004 3.13866 D59 -3.13278 0.00000 0.00005 0.00003 0.00009 -3.13269 D60 0.00344 0.00000 0.00001 0.00001 0.00003 0.00347 D61 -0.00291 0.00000 -0.00002 -0.00001 -0.00003 -0.00294 D62 3.13739 0.00000 -0.00003 -0.00001 -0.00004 3.13735 D63 -3.13913 0.00000 0.00002 0.00001 0.00003 -3.13910 D64 0.00117 0.00000 0.00000 0.00001 0.00002 0.00119 D65 -0.00331 0.00000 -0.00003 -0.00001 -0.00004 -0.00336 D66 -3.14008 0.00000 -0.00001 -0.00001 -0.00002 -3.14010 D67 3.13957 0.00000 -0.00001 -0.00002 -0.00003 3.13954 D68 0.00279 0.00000 0.00001 -0.00001 0.00000 0.00279 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003263 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-2.629981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442344 0.832004 0.000183 2 6 0 2.314681 0.952157 1.383029 3 6 0 1.370615 0.193638 2.097944 4 6 0 0.563735 -0.704447 1.373718 5 6 0 0.689759 -0.825215 -0.006955 6 6 0 1.628356 -0.056924 -0.702538 7 1 0 1.726131 -0.155995 -1.780189 8 1 0 0.057015 -1.527108 -0.544118 9 1 0 -0.160148 -1.322899 1.896826 10 6 0 1.273473 0.373723 3.553300 11 6 0 0.333674 -0.125772 4.376914 12 6 0 0.268483 0.143081 5.822642 13 6 0 1.125338 -0.364984 6.727531 14 6 0 1.090083 -0.190544 8.186373 15 6 0 0.216989 0.700613 8.838887 16 6 0 0.217629 0.815023 10.225821 17 6 0 1.093185 0.046911 10.999604 18 6 0 1.970903 -0.835515 10.369246 19 6 0 1.968731 -0.949424 8.980023 20 1 0 2.654619 -1.640315 8.494852 21 1 0 2.659369 -1.435515 10.958610 22 1 0 1.092752 0.140903 12.082141 23 1 0 -0.464211 1.511417 10.707167 24 1 0 -0.460245 1.317692 8.255298 25 1 0 1.944414 -0.980351 6.355743 26 1 0 -0.617845 0.681247 6.164480 27 1 0 -0.521677 -0.658198 3.956073 28 1 0 2.059396 0.985106 3.996514 29 1 0 2.952034 1.647621 1.924586 30 1 0 3.179097 1.432074 -0.527505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393915 0.000000 3 C 2.440639 1.406313 0.000000 4 C 2.788629 2.410443 1.407876 0.000000 5 C 2.412049 2.780553 2.435615 1.391662 0.000000 6 C 1.395201 2.416377 2.823457 2.421475 1.398238 7 H 2.158431 3.402989 3.910057 3.405744 2.160157 8 H 3.398745 3.867520 3.415699 2.147471 1.086998 9 H 3.874768 3.400683 2.164155 1.086338 2.143458 10 C 3.768411 2.475636 1.469669 2.533131 3.801787 11 C 4.951727 3.748288 2.524079 3.067080 4.453574 12 C 6.253105 4.954966 3.884665 4.538546 5.924463 13 C 6.958772 5.631439 4.669615 5.393881 6.764233 14 C 8.359900 7.006490 6.106985 6.852256 8.227617 15 C 9.115491 7.749413 6.857711 7.604155 8.988914 16 C 10.464862 9.089082 8.232733 8.988232 10.374150 17 C 11.109630 9.736017 8.907191 9.669671 11.048424 18 C 10.512866 9.168754 8.356671 9.105868 10.454998 19 C 9.167078 7.839005 7.001953 7.738857 9.078379 20 H 8.849680 7.577235 6.777351 7.480521 8.763891 21 H 11.192671 9.874793 9.100903 9.838511 11.157753 22 H 12.176729 10.799177 9.988202 10.754757 12.134332 23 H 11.115268 9.745490 8.900666 9.647798 11.026509 24 H 8.764009 7.420372 6.521393 7.245256 8.612745 25 H 6.627648 5.347856 4.453802 5.177159 6.487075 26 H 6.883753 5.615637 4.552851 5.125201 6.485820 27 H 5.162866 4.154361 2.785504 2.801573 4.147416 28 H 4.017555 2.626130 2.169196 3.459863 4.602274 29 H 2.151359 1.087738 2.155228 3.397006 3.868288 30 H 1.086896 2.151203 3.420133 3.875498 3.400460 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157695 2.488729 0.000000 9 H 3.399725 4.294199 2.459079 0.000000 10 C 4.292266 5.378810 4.677795 2.770866 0.000000 11 C 5.242306 6.312667 5.124143 2.797823 1.345756 12 C 6.668375 7.747078 6.585581 4.212464 2.492612 13 C 7.453446 8.531467 7.441017 5.089773 3.262419 14 C 8.906196 9.986897 8.892419 6.511813 4.670910 15 C 9.674948 10.759928 9.645161 7.240791 5.400042 16 C 11.053482 12.139305 11.022838 8.607298 6.769941 17 C 11.714833 12.797065 11.696525 9.290198 7.455653 18 C 11.104411 12.170884 11.101477 8.749905 6.957427 19 C 9.729563 10.792151 9.731271 7.405625 5.628803 20 H 9.388947 10.423136 9.405496 7.180363 5.512064 21 H 11.787531 12.836865 11.793787 9.490959 7.748076 22 H 12.797422 13.879967 12.778006 10.365959 8.533932 23 H 11.705550 12.787178 11.666008 9.260017 7.449276 24 H 9.300250 10.376078 9.262299 6.891513 5.099573 25 H 7.125443 8.180501 7.174211 4.942516 3.183923 26 H 7.262662 8.325441 7.094897 4.736979 3.238815 27 H 5.165929 6.181386 4.619698 2.193862 2.109419 28 H 4.832464 5.897751 5.562202 3.829093 1.089910 29 H 3.399909 4.298980 4.955254 4.302376 2.663286 30 H 2.156977 2.490439 4.301678 4.961634 4.626497 11 12 13 14 15 11 C 0.000000 12 C 1.471958 0.000000 13 C 2.491858 1.345792 0.000000 14 C 3.884370 2.524591 1.469657 0.000000 15 C 4.539354 3.067773 2.533459 1.407916 0.000000 16 C 5.925224 4.454445 3.801892 2.435506 1.391645 17 C 6.668335 5.243121 4.292003 2.823236 2.421516 18 C 6.252383 4.952525 3.768085 2.440649 2.788889 19 C 4.953829 3.748795 2.475197 1.406343 2.410630 20 H 4.963672 4.001857 2.662441 2.155172 3.397108 21 H 7.102324 5.881027 4.626156 3.420221 3.875756 22 H 7.747118 6.313537 5.378552 3.909842 3.405720 23 H 6.587041 5.125210 4.678146 3.415685 2.147535 24 H 4.213759 2.797959 2.771199 2.164034 1.086282 25 H 2.690827 2.086873 1.089857 2.169074 3.460583 26 H 2.179923 1.091812 2.109577 2.786591 2.801745 27 H 1.091883 2.179559 3.237223 4.551034 5.121901 28 H 2.087312 2.692791 3.186482 4.458323 5.188832 29 H 4.001830 4.965876 5.518666 6.786434 7.495655 30 H 5.880191 7.103347 7.751316 9.106511 9.850808 16 17 18 19 20 16 C 0.000000 17 C 1.398333 0.000000 18 C 2.412223 1.395140 0.000000 19 C 2.780583 2.416189 1.393887 0.000000 20 H 3.868315 3.399792 2.151400 1.087733 0.000000 21 H 3.400588 2.156896 1.086892 2.151296 2.472260 22 H 2.160139 1.086610 2.158368 3.402835 4.298930 23 H 1.086997 2.157725 3.398833 3.867553 4.955285 24 H 2.143629 3.399888 3.874991 3.400729 4.302274 25 H 4.602462 4.831697 4.016203 2.624575 2.348560 26 H 4.148542 5.168019 5.165486 4.156530 4.639968 27 H 6.482800 7.260598 6.882819 5.614892 5.626183 28 H 6.498100 7.131413 6.628289 5.346587 5.242344 29 H 8.779561 9.400720 8.856684 7.582263 7.353052 30 H 11.170724 11.795929 11.195574 9.875708 9.545553 21 22 23 24 25 21 H 0.000000 22 H 2.490322 0.000000 23 H 4.301672 2.488572 0.000000 24 H 4.961858 4.294339 2.459513 0.000000 25 H 4.680248 5.896962 5.562847 3.830364 0.000000 26 H 6.180979 6.183593 4.620475 2.191214 3.059846 27 H 7.730382 8.323336 7.091390 4.731940 3.455981 28 H 7.395280 8.186846 7.188774 4.959481 3.072817 29 H 9.550129 10.435662 9.424596 7.199334 5.249446 30 H 11.850065 12.846132 11.810921 9.507656 7.397523 26 27 28 29 30 26 H 0.000000 27 H 2.584652 0.000000 28 H 3.458328 3.060069 0.000000 29 H 5.626244 4.637931 2.351300 0.000000 30 H 7.730665 6.177979 4.681907 2.471997 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3718031 0.1467299 0.1454207 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0613034591 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000060 0.000043 0.000014 Rot= 1.000000 -0.000001 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.104964555 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002436 0.000000941 -0.000000090 2 6 -0.000002357 0.000000254 -0.000001837 3 6 -0.000001558 0.000000191 0.000000996 4 6 -0.000000995 -0.000000631 0.000000350 5 6 -0.000001418 -0.000000219 0.000000205 6 6 -0.000002294 -0.000000270 -0.000000506 7 1 -0.000002745 0.000000078 -0.000000139 8 1 -0.000001210 -0.000001239 0.000000608 9 1 -0.000000325 -0.000001376 0.000000259 10 6 0.003246138 -0.004491759 0.000982580 11 6 -0.003191936 0.009103675 -0.001838212 12 6 -0.003413077 -0.009072296 0.001535354 13 6 0.003360085 0.004458859 -0.000680594 14 6 0.000001035 0.000000453 0.000001106 15 6 0.000001170 -0.000000419 0.000000501 16 6 0.000001642 -0.000000430 0.000000955 17 6 0.000002203 0.000000339 -0.000000107 18 6 0.000002834 0.000000907 -0.000000343 19 6 0.000001854 0.000000740 -0.000000760 20 1 0.000002759 0.000001254 -0.000000285 21 1 0.000003286 0.000001282 -0.000000432 22 1 0.000002822 0.000000289 -0.000000027 23 1 0.000001078 -0.000000760 0.000000240 24 1 0.000000171 -0.000001143 0.000000400 25 1 0.000001394 0.000000931 0.000000053 26 1 -0.000000511 -0.000001273 0.000000372 27 1 -0.000000837 -0.000001023 0.000001073 28 1 -0.000001111 0.000000462 -0.000000216 29 1 -0.000002372 0.000001076 -0.000000596 30 1 -0.000003290 0.000001107 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.009103675 RMS 0.001686782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005817171 RMS 0.000683886 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-08 DEPred=-2.63D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.06D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00147 0.00211 0.01110 0.01727 0.01817 Eigenvalues --- 0.01964 0.02025 0.02060 0.02086 0.02109 Eigenvalues --- 0.02148 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02372 0.02487 0.02534 0.02575 0.02607 Eigenvalues --- 0.02661 0.02725 0.02773 0.02860 0.02924 Eigenvalues --- 0.02971 0.10590 0.11940 0.12000 0.12348 Eigenvalues --- 0.12855 0.13295 0.13548 0.13843 0.14602 Eigenvalues --- 0.14720 0.15385 0.15736 0.15809 0.15921 Eigenvalues --- 0.16017 0.16652 0.18957 0.20593 0.20845 Eigenvalues --- 0.21894 0.22085 0.22236 0.22749 0.23049 Eigenvalues --- 0.23916 0.25599 0.32848 0.33803 0.34062 Eigenvalues --- 0.34789 0.34858 0.34995 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35230 Eigenvalues --- 0.35324 0.35359 0.35406 0.35744 0.36865 Eigenvalues --- 0.38594 0.41848 0.42114 0.42317 0.43026 Eigenvalues --- 0.44894 0.45622 0.46518 0.47781 0.48805 Eigenvalues --- 0.48986 0.57803 0.602281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.17335809D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88560 0.08589 0.02852 Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412 R2 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66050 0.00000 0.00000 0.00000 0.00000 2.66050 R7 2.77727 0.00000 0.00000 0.00000 0.00000 2.77727 R8 2.62986 0.00000 0.00000 0.00000 0.00000 2.62986 R9 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R10 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R14 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R15 2.78160 0.00000 0.00000 0.00000 0.00000 2.78160 R16 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R17 2.54318 0.00000 0.00000 0.00000 0.00000 2.54318 R18 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R19 2.77725 0.00000 0.00000 0.00000 0.00000 2.77725 R20 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R21 2.66058 0.00000 0.00000 0.00000 0.00000 2.66058 R22 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R23 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R24 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A2 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 2.11684 0.00000 0.00000 0.00000 0.00000 2.11685 A5 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A6 2.07728 0.00000 0.00000 0.00000 0.00000 2.07727 A7 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 A8 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A9 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A10 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A11 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A12 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A13 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A14 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A15 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A16 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A17 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A18 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A19 2.22273 0.00000 0.00000 0.00000 0.00000 2.22273 A20 2.00839 0.00000 0.00000 0.00000 0.00000 2.00840 A21 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A22 2.17031 0.00010 0.00001 -0.00001 0.00000 2.17030 A23 2.08537 0.00036 0.00000 0.00000 0.00001 2.08538 A24 2.01853 -0.00011 -0.00001 0.00000 -0.00001 2.01853 A25 2.16911 0.00011 0.00001 -0.00001 0.00000 2.16911 A26 2.01917 -0.00011 -0.00001 0.00000 -0.00001 2.01916 A27 2.08567 0.00036 0.00000 0.00001 0.00001 2.08568 A28 2.22352 0.00000 0.00000 0.00000 0.00000 2.22352 A29 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 A30 2.00829 0.00000 0.00000 0.00000 0.00000 2.00829 A31 2.15323 0.00000 0.00000 0.00000 0.00000 2.15323 A32 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 A33 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 A34 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A35 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A36 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A37 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A38 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A41 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A42 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A43 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A44 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A45 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A46 2.11686 0.00000 0.00000 0.00000 0.00000 2.11686 A47 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A48 2.08917 0.00000 0.00000 0.00000 0.00000 2.08917 D1 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D2 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D3 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D4 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D5 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D6 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D7 3.13689 0.00000 0.00000 0.00000 0.00000 3.13689 D8 0.00126 0.00000 0.00000 0.00000 0.00000 0.00125 D9 0.01081 0.00000 0.00000 0.00001 0.00001 0.01082 D10 -3.13098 0.00000 0.00000 0.00001 0.00001 -3.13098 D11 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D12 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D13 -0.01110 0.00000 0.00000 -0.00001 -0.00001 -0.01111 D14 3.11702 0.00000 0.00000 -0.00001 -0.00001 3.11701 D15 3.13070 0.00000 0.00000 -0.00001 -0.00001 3.13069 D16 -0.02436 0.00000 0.00000 -0.00001 -0.00001 -0.02437 D17 2.98292 0.00000 -0.00001 -0.00006 -0.00008 2.98285 D18 -0.15681 0.00000 -0.00001 -0.00007 -0.00007 -0.15688 D19 -0.15888 0.00000 -0.00001 -0.00007 -0.00008 -0.15896 D20 2.98457 0.00000 -0.00001 -0.00007 -0.00008 2.98450 D21 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D22 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D23 -3.12366 0.00000 0.00000 0.00001 0.00001 -3.12365 D24 0.01111 0.00000 0.00000 0.00000 0.00000 0.01112 D25 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D26 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D27 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D28 0.00358 0.00000 0.00000 0.00001 0.00001 0.00359 D29 -3.09529 -0.00146 0.00001 0.00000 0.00001 -3.09528 D30 -0.10370 0.00146 0.00000 -0.00001 -0.00002 -0.10371 D31 0.04440 -0.00146 0.00001 0.00000 0.00001 0.04441 D32 3.03599 0.00146 -0.00001 -0.00001 -0.00002 3.03597 D33 -1.25664 0.00582 0.00000 0.00000 0.00000 -1.25664 D34 2.03182 0.00295 0.00001 0.00001 0.00002 2.03184 D35 2.02978 0.00296 0.00001 0.00002 0.00002 2.02980 D36 -0.96496 0.00009 0.00002 0.00002 0.00004 -0.96491 D37 -3.09142 -0.00146 0.00001 0.00001 0.00002 -3.09140 D38 0.04783 -0.00146 0.00001 0.00002 0.00003 0.04786 D39 -0.10193 0.00146 0.00000 0.00000 0.00000 -0.10193 D40 3.03732 0.00146 0.00000 0.00001 0.00001 3.03733 D41 -0.14755 0.00000 0.00006 0.00003 0.00009 -0.14746 D42 2.99273 0.00000 0.00006 0.00003 0.00009 2.99282 D43 2.99634 0.00000 0.00006 0.00002 0.00008 2.99642 D44 -0.14656 0.00000 0.00005 0.00002 0.00007 -0.14649 D45 3.13005 0.00000 0.00000 0.00000 0.00001 3.13006 D46 -0.02393 0.00000 0.00001 0.00001 0.00001 -0.02392 D47 -0.01024 0.00000 0.00000 0.00000 0.00001 -0.01023 D48 3.11896 0.00000 0.00001 0.00001 0.00002 3.11898 D49 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D50 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D51 0.00982 0.00000 0.00000 0.00000 -0.00001 0.00981 D52 -3.13659 0.00000 0.00000 0.00000 0.00000 -3.13659 D53 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D54 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D55 -3.12501 0.00000 -0.00001 -0.00001 -0.00001 -3.12502 D56 0.01020 0.00000 0.00000 0.00000 -0.00001 0.01019 D57 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D58 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D59 -3.13269 0.00000 0.00000 0.00000 -0.00001 -3.13270 D60 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D61 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D62 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D63 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D64 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D65 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00335 D66 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D67 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D68 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00279 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.502680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4079 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4697 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3458 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.472 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0919 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3458 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0918 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4697 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0899 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4079 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4063 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0765 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7447 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1787 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2863 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6941 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0191 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8588 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7959 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3453 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9176 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8248 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2532 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4408 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5769 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9811 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4167 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3388 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2436 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3532 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.0725 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5742 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3495 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.4829 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 115.6535 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2809 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.6897 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.5004 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3984 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5349 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0666 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3708 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7603 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8688 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9069 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8144 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2749 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4387 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5844 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.976 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4285 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2333 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3375 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0674 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1764 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7561 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2869 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0118 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7007 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2232 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9588 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8731 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1375 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1726 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8314 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7307 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0719 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6194 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3922 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6432 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3452 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.6362 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.5922 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.3759 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3956 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.9088 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.9844 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.1034 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.0034 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.26 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8695 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.9728 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.6367 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1541 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8132 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4537 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2054 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.3469 -DE/DX = -0.0015 ! ! D30 D(3,10,11,27) -5.9413 -DE/DX = 0.0015 ! ! D31 D(28,10,11,12) 2.544 -DE/DX = -0.0015 ! ! D32 D(28,10,11,27) 173.9495 -DE/DX = 0.0015 ! ! D33 D(10,11,12,13) -71.9999 -DE/DX = 0.0058 ! ! D34 D(10,11,12,26) 116.4146 -DE/DX = 0.003 ! ! D35 D(27,11,12,13) 116.2976 -DE/DX = 0.003 ! ! D36 D(27,11,12,26) -55.2879 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.1254 -DE/DX = -0.0015 ! ! D38 D(11,12,13,25) 2.7403 -DE/DX = -0.0015 ! ! D39 D(26,12,13,14) -5.84 -DE/DX = 0.0015 ! ! D40 D(26,12,13,25) 174.0257 -DE/DX = 0.0015 ! ! D41 D(12,13,14,15) -8.4539 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 171.4711 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.6776 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.3974 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3389 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.3711 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.5867 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.7032 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.3666 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3575 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.5625 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7133 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.2438 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8782 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.05 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.5844 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1428 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8319 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4902 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1989 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1685 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7567 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8572 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.068 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1923 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9145 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8822 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01571040 RMS(Int)= 0.00369414 Iteration 2 RMS(Cart)= 0.00012254 RMS(Int)= 0.00369374 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00369374 Iteration 1 RMS(Cart)= 0.00794226 RMS(Int)= 0.00187774 Iteration 2 RMS(Cart)= 0.00402686 RMS(Int)= 0.00209945 Iteration 3 RMS(Cart)= 0.00204507 RMS(Int)= 0.00235199 Iteration 4 RMS(Cart)= 0.00103950 RMS(Int)= 0.00250568 Iteration 5 RMS(Cart)= 0.00052860 RMS(Int)= 0.00258910 Iteration 6 RMS(Cart)= 0.00026886 RMS(Int)= 0.00263274 Iteration 7 RMS(Cart)= 0.00013677 RMS(Int)= 0.00265524 Iteration 8 RMS(Cart)= 0.00006958 RMS(Int)= 0.00266676 Iteration 9 RMS(Cart)= 0.00003540 RMS(Int)= 0.00267264 Iteration 10 RMS(Cart)= 0.00001801 RMS(Int)= 0.00267563 Iteration 11 RMS(Cart)= 0.00000916 RMS(Int)= 0.00267716 Iteration 12 RMS(Cart)= 0.00000466 RMS(Int)= 0.00267794 Iteration 13 RMS(Cart)= 0.00000237 RMS(Int)= 0.00267833 Iteration 14 RMS(Cart)= 0.00000121 RMS(Int)= 0.00267853 Iteration 15 RMS(Cart)= 0.00000061 RMS(Int)= 0.00267863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.472048 0.810592 0.022301 2 6 0 2.332235 0.929304 1.404101 3 6 0 1.365017 0.188520 2.106618 4 6 0 0.547333 -0.690426 1.371082 5 6 0 0.685471 -0.809725 -0.008564 6 6 0 1.647215 -0.059111 -0.691777 7 1 0 1.754345 -0.157023 -1.768647 8 1 0 0.043978 -1.496704 -0.554589 9 1 0 -0.194794 -1.295209 1.884568 10 6 0 1.256191 0.366308 3.561433 11 6 0 0.297434 -0.115846 4.373488 12 6 0 0.231981 0.133574 5.822695 13 6 0 1.108776 -0.357453 6.717871 14 6 0 1.085238 -0.185409 8.177239 15 6 0 0.200515 0.686483 8.840073 16 6 0 0.213372 0.799346 10.227079 17 6 0 1.113005 0.048942 10.990604 18 6 0 2.002398 -0.814153 10.349889 19 6 0 1.987974 -0.926543 8.960610 20 1 0 2.683095 -1.602334 8.467345 21 1 0 2.709509 -1.400211 10.931194 22 1 0 1.122010 0.141705 12.073213 23 1 0 -0.477858 1.480726 10.716484 24 1 0 -0.495676 1.289836 8.264449 25 1 0 1.936618 -0.955121 6.336692 26 1 0 -0.655287 0.666241 6.170665 27 1 0 -0.558318 -0.642594 3.946356 28 1 0 2.049979 0.959813 4.014861 29 1 0 2.978160 1.609740 1.954551 30 1 0 3.226715 1.396732 -0.495686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393919 0.000000 3 C 2.440669 1.406343 0.000000 4 C 2.788690 2.410496 1.407894 0.000000 5 C 2.412102 2.780589 2.435625 1.391667 0.000000 6 C 1.395220 2.416385 2.823467 2.421505 1.398268 7 H 2.158442 3.402997 3.910070 3.405774 2.160186 8 H 3.398815 3.867570 3.415720 2.147477 1.087013 9 H 3.874853 3.400762 2.164202 1.086362 2.143481 10 C 3.768441 2.475665 1.469673 2.533141 3.801796 11 C 4.951774 3.748335 2.524099 3.067089 4.453585 12 C 6.254664 4.956635 3.885360 4.538202 5.924445 13 C 6.932063 5.602566 4.650528 5.386487 6.754899 14 C 8.331763 6.976603 6.088559 6.846032 8.219303 15 C 9.106501 7.739307 6.851530 7.602762 8.987335 16 C 10.451757 9.074768 8.224432 8.986636 10.372096 17 C 11.078392 9.703742 8.888656 9.664463 11.040914 18 C 10.465153 9.120063 8.328453 9.096785 10.441832 19 C 9.118406 7.788679 6.971991 7.728657 9.064008 20 H 8.785529 7.511439 6.738200 7.466593 8.744127 21 H 11.133192 9.815013 9.066690 9.827235 11.141082 22 H 12.144731 10.766379 9.969668 10.749805 12.127041 23 H 11.113801 9.742750 8.899202 9.648910 11.028425 24 H 8.773258 7.429094 6.526405 7.247607 8.616612 25 H 6.578446 5.295095 4.419069 5.163086 6.469063 26 H 6.899524 5.631573 4.563587 5.130578 6.492994 27 H 5.166534 4.158031 2.788298 2.802996 4.149257 28 H 4.017579 2.626151 2.169207 3.459884 4.602292 29 H 2.151365 1.087753 2.155277 3.397075 3.868339 30 H 1.086919 2.151226 3.420187 3.875583 3.400539 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157745 2.488783 0.000000 9 H 3.399778 4.294251 2.459085 0.000000 10 C 4.292281 5.378827 4.677810 2.770897 0.000000 11 C 5.242331 6.312694 5.124154 2.797840 1.345779 12 C 6.669209 7.747936 6.585051 4.210985 2.493287 13 C 7.435174 8.513397 7.437766 5.093084 3.241707 14 C 8.887700 9.968408 8.890924 6.516736 4.651804 15 C 9.669799 10.755038 9.646268 7.243095 5.392681 16 C 11.046007 12.132052 11.024740 8.611112 6.760609 17 C 11.695088 12.777019 11.697150 9.297148 7.437325 18 C 11.073149 12.138874 11.099951 8.759037 6.930617 19 C 9.697274 10.759354 9.728475 7.414227 5.599829 20 H 9.345806 10.379163 9.400606 7.190933 5.475361 21 H 11.748211 12.796242 11.791420 9.501970 7.716612 22 H 12.777368 13.859516 12.779199 10.373388 8.515800 23 H 11.706214 12.788411 11.669382 9.262218 7.446047 24 H 9.307288 10.383593 9.264527 6.890273 5.102970 25 H 7.091259 8.146576 7.166948 4.947725 3.148209 26 H 7.274665 8.337671 7.099037 4.736028 3.248353 27 H 5.168859 6.184291 4.620689 2.192949 2.111514 28 H 4.832480 5.897769 5.562229 3.829135 1.089929 29 H 3.399930 4.298996 4.955320 4.302471 2.663338 30 H 2.157024 2.490473 4.301774 4.961742 4.626548 11 12 13 14 15 11 C 0.000000 12 C 1.471970 0.000000 13 C 2.492545 1.345815 0.000000 14 C 3.885099 2.524614 1.469662 0.000000 15 C 4.539109 3.067779 2.533472 1.407934 0.000000 16 C 5.925299 4.454458 3.801904 2.435516 1.391649 17 C 6.669223 5.243153 4.292018 2.823245 2.421545 18 C 6.253951 4.952580 3.768114 2.440678 2.788949 19 C 4.955486 3.748850 2.475224 1.406373 2.410683 20 H 4.965953 4.001938 2.662493 2.155222 3.397177 21 H 7.104309 5.881106 4.626206 3.420273 3.875839 22 H 7.748033 6.313572 5.378570 3.909855 3.405750 23 H 6.586632 5.125218 4.678164 3.415705 2.147541 24 H 4.212427 2.797961 2.771232 2.164080 1.086306 25 H 2.691742 2.086921 1.089875 2.169083 3.460612 26 H 2.179261 1.091815 2.111706 2.789458 2.803310 27 H 1.091887 2.178912 3.246815 4.561871 5.127450 28 H 2.087360 2.693706 3.150764 4.423534 5.174737 29 H 4.001899 4.968209 5.482122 6.747412 7.481854 30 H 5.880258 7.105346 7.719989 9.072415 9.839651 16 17 18 19 20 16 C 0.000000 17 C 1.398363 0.000000 18 C 2.412276 1.395159 0.000000 19 C 2.780621 2.416199 1.393892 0.000000 20 H 3.868367 3.399813 2.151406 1.087748 0.000000 21 H 3.400666 2.156942 1.086915 2.151319 2.472267 22 H 2.160168 1.086613 2.158378 3.402844 4.298946 23 H 1.087012 2.157776 3.398902 3.867605 4.955351 24 H 2.143652 3.399940 3.875074 3.400808 4.302371 25 H 4.602483 4.831706 4.016211 2.624577 2.348573 26 H 4.150516 5.171048 5.169214 4.160239 4.643917 27 H 6.490160 7.272755 6.898690 5.630895 5.645104 28 H 6.480010 7.097084 6.578890 5.293640 5.175910 29 H 8.759881 9.357625 8.792557 7.516520 7.267804 30 H 11.154138 11.756665 11.136133 9.815988 9.467093 21 22 23 24 25 21 H 0.000000 22 H 2.490354 0.000000 23 H 4.301768 2.488628 0.000000 24 H 4.961964 4.294391 2.459519 0.000000 25 H 4.680269 5.896973 5.562880 3.830422 0.000000 26 H 6.185040 6.186599 4.621617 2.190498 3.061757 27 H 7.748589 8.335732 7.095745 4.731187 3.469306 28 H 7.337599 8.152758 7.181439 4.964703 3.011764 29 H 9.471647 10.391715 9.419776 7.210041 5.183289 30 H 11.775567 12.805549 11.808627 9.518801 7.340092 26 27 28 29 30 26 H 0.000000 27 H 2.582634 0.000000 28 H 3.471619 3.061963 0.000000 29 H 5.645152 4.641872 2.351341 0.000000 30 H 7.748792 6.181995 4.681948 2.472005 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3501297 0.1475007 0.1457572 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.4608160506 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001864 -0.002852 -0.000085 Rot= 1.000000 0.000147 0.000000 -0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105659536 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015773 -0.000004952 0.000008860 2 6 0.000008577 0.000023343 -0.000024954 3 6 -0.000066297 0.000098507 0.000084700 4 6 -0.000012140 -0.000037030 -0.000021636 5 6 0.000006664 -0.000008383 0.000008238 6 6 -0.000015107 -0.000010538 0.000012674 7 1 -0.000006931 0.000002409 0.000000832 8 1 0.000006584 0.000007510 0.000001153 9 1 0.000008317 0.000026243 -0.000006938 10 6 0.003031569 -0.004320047 0.000767438 11 6 -0.002574184 0.006890552 -0.000568443 12 6 -0.002657917 -0.006870845 0.000327386 13 6 0.003123857 0.004301328 -0.000486474 14 6 -0.000046927 -0.000092376 -0.000105674 15 6 0.000001575 0.000023074 0.000019828 16 6 0.000017765 -0.000000161 -0.000007300 17 6 -0.000020963 0.000016672 -0.000001794 18 6 0.000020393 0.000013054 -0.000010437 19 6 0.000004047 -0.000012628 0.000022912 20 1 -0.000018662 -0.000002934 0.000002203 21 1 -0.000007163 0.000013618 -0.000008905 22 1 -0.000001776 -0.000002208 -0.000002987 23 1 0.000010376 -0.000006323 -0.000002301 24 1 -0.000004563 -0.000031067 0.000018192 25 1 -0.000138838 -0.000149790 -0.000017006 26 1 -0.000266872 -0.000815876 0.000292134 27 1 -0.000232996 0.000817265 -0.000314573 28 1 -0.000149724 0.000140735 0.000012317 29 1 -0.000017883 -0.000000306 -0.000002606 30 1 -0.000016556 -0.000008847 0.000003161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890552 RMS 0.001364350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059570 RMS 0.000607053 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.00211 0.01109 0.01727 0.01816 Eigenvalues --- 0.01964 0.02025 0.02060 0.02086 0.02103 Eigenvalues --- 0.02148 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02371 0.02486 0.02534 0.02574 0.02607 Eigenvalues --- 0.02660 0.02723 0.02771 0.02856 0.02923 Eigenvalues --- 0.02971 0.10614 0.11941 0.12011 0.12354 Eigenvalues --- 0.12855 0.13298 0.13548 0.13843 0.14604 Eigenvalues --- 0.14720 0.15386 0.15738 0.15810 0.15921 Eigenvalues --- 0.16017 0.16656 0.18957 0.20594 0.20845 Eigenvalues --- 0.21894 0.22085 0.22236 0.22749 0.23049 Eigenvalues --- 0.23916 0.25599 0.32848 0.33807 0.34065 Eigenvalues --- 0.34789 0.34857 0.34995 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35230 Eigenvalues --- 0.35324 0.35359 0.35407 0.35746 0.36869 Eigenvalues --- 0.38594 0.41848 0.42114 0.42317 0.43027 Eigenvalues --- 0.44894 0.45622 0.46518 0.47781 0.48805 Eigenvalues --- 0.48986 0.57803 0.602281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04533254D-04 EMin= 1.47363176D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01372841 RMS(Int)= 0.00010094 Iteration 2 RMS(Cart)= 0.00034180 RMS(Int)= 0.00003008 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003008 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00001 0.00000 -0.00012 -0.00012 2.63400 R2 2.63658 0.00000 0.00000 0.00009 0.00009 2.63668 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.65760 0.00001 0.00000 0.00016 0.00016 2.65777 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R6 2.66053 0.00001 0.00000 0.00016 0.00016 2.66069 R7 2.77728 -0.00008 0.00000 -0.00086 -0.00086 2.77642 R8 2.62987 -0.00002 0.00000 -0.00002 -0.00002 2.62985 R9 2.05293 -0.00002 0.00000 -0.00003 -0.00003 2.05289 R10 2.64234 -0.00002 0.00000 -0.00006 -0.00006 2.64228 R11 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54315 0.00003 0.00000 0.00115 0.00115 2.54430 R14 2.05967 -0.00003 0.00000 -0.00007 -0.00007 2.05959 R15 2.78162 -0.00058 0.00000 -0.00389 -0.00389 2.77773 R16 2.06337 -0.00009 0.00000 -0.00029 -0.00029 2.06308 R17 2.54322 0.00003 0.00000 0.00114 0.00114 2.54436 R18 2.06323 -0.00009 0.00000 -0.00028 -0.00028 2.06295 R19 2.77726 -0.00009 0.00000 -0.00083 -0.00083 2.77643 R20 2.05957 -0.00002 0.00000 -0.00007 -0.00007 2.05950 R21 2.66061 0.00001 0.00000 0.00015 0.00015 2.66076 R22 2.65766 0.00000 0.00000 0.00014 0.00014 2.65780 R23 2.62984 -0.00002 0.00000 -0.00005 -0.00005 2.62979 R24 2.05282 -0.00002 0.00000 -0.00004 -0.00004 2.05278 R25 2.64252 -0.00003 0.00000 -0.00007 -0.00007 2.64245 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63647 0.00000 0.00000 0.00009 0.00009 2.63656 R28 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05339 R29 2.63407 -0.00001 0.00000 -0.00010 -0.00010 2.63397 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09572 0.00000 0.00000 0.00006 0.00006 2.09577 A2 2.08994 0.00000 0.00000 0.00002 0.00002 2.08996 A3 2.09753 -0.00001 0.00000 -0.00008 -0.00008 2.09745 A4 2.11685 -0.00001 0.00000 -0.00010 -0.00010 2.11675 A5 2.08904 0.00001 0.00000 0.00014 0.00014 2.08918 A6 2.07729 0.00000 0.00000 -0.00004 -0.00004 2.07725 A7 2.05704 0.00000 0.00000 0.00002 0.00002 2.05706 A8 2.07338 0.00002 0.00000 0.00058 0.00058 2.07396 A9 2.15277 -0.00002 0.00000 -0.00060 -0.00060 2.15216 A10 2.11039 0.00001 0.00000 -0.00001 -0.00001 2.11039 A11 2.09135 -0.00001 0.00000 -0.00032 -0.00032 2.09103 A12 2.08136 0.00000 0.00000 0.00032 0.00032 2.08168 A13 2.10209 0.00000 0.00000 -0.00004 -0.00004 2.10205 A14 2.08699 0.00001 0.00000 0.00005 0.00005 2.08704 A15 2.09408 0.00000 0.00000 -0.00001 -0.00001 2.09407 A16 2.08423 0.00001 0.00000 0.00006 0.00006 2.08429 A17 2.10029 0.00000 0.00000 -0.00005 -0.00005 2.10025 A18 2.09865 -0.00001 0.00000 -0.00002 -0.00002 2.09863 A19 2.22273 0.00001 0.00000 -0.00079 -0.00079 2.22193 A20 2.00838 0.00006 0.00000 0.00103 0.00103 2.00941 A21 2.05207 -0.00006 0.00000 -0.00024 -0.00024 2.05184 A22 2.17129 -0.00021 0.00000 -0.00061 -0.00076 2.17053 A23 2.08879 0.00011 0.00000 -0.00329 -0.00343 2.08536 A24 2.01754 0.00031 0.00000 0.00077 0.00062 2.01816 A25 2.17011 -0.00018 0.00000 -0.00047 -0.00061 2.16950 A26 2.01815 0.00029 0.00000 0.00066 0.00051 2.01866 A27 2.08915 0.00010 0.00000 -0.00335 -0.00350 2.08566 A28 2.22352 -0.00001 0.00000 -0.00079 -0.00079 2.22273 A29 2.05139 -0.00004 0.00000 -0.00010 -0.00010 2.05129 A30 2.00828 0.00005 0.00000 0.00089 0.00088 2.00916 A31 2.15321 -0.00001 0.00000 -0.00052 -0.00052 2.15270 A32 2.07275 0.00003 0.00000 0.00054 0.00054 2.07329 A33 2.05722 -0.00002 0.00000 -0.00002 -0.00002 2.05719 A34 2.11021 0.00001 0.00000 0.00004 0.00004 2.11025 A35 2.09117 0.00000 0.00000 -0.00027 -0.00027 2.09090 A36 2.08174 -0.00001 0.00000 0.00022 0.00022 2.08196 A37 2.10205 0.00000 0.00000 -0.00004 -0.00004 2.10201 A38 2.08712 0.00000 0.00000 0.00001 0.00001 2.08714 A39 2.09399 0.00000 0.00000 0.00002 0.00002 2.09402 A40 2.08444 0.00000 0.00000 0.00002 0.00002 2.08446 A41 2.09847 0.00000 0.00000 0.00002 0.00002 2.09849 A42 2.10027 0.00000 0.00000 -0.00005 -0.00005 2.10022 A43 2.09556 0.00001 0.00000 0.00009 0.00009 2.09565 A44 2.09749 -0.00001 0.00000 -0.00008 -0.00008 2.09741 A45 2.09014 0.00000 0.00000 -0.00001 -0.00001 2.09013 A46 2.11686 0.00000 0.00000 -0.00010 -0.00010 2.11676 A47 2.07717 0.00000 0.00000 -0.00001 -0.00001 2.07715 A48 2.08915 0.00001 0.00000 0.00011 0.00011 2.08926 D1 -0.00390 0.00001 0.00000 -0.00029 -0.00029 -0.00419 D2 -3.14087 0.00000 0.00000 0.00015 0.00015 -3.14073 D3 3.13938 0.00000 0.00000 -0.00023 -0.00023 3.13915 D4 0.00240 0.00000 0.00000 0.00021 0.00021 0.00261 D5 -0.00301 0.00000 0.00000 -0.00027 -0.00027 -0.00329 D6 -3.13865 0.00000 0.00000 0.00017 0.00017 -3.13848 D7 3.13689 0.00000 0.00000 -0.00034 -0.00034 3.13655 D8 0.00125 0.00000 0.00000 0.00011 0.00011 0.00137 D9 0.01082 -0.00001 0.00000 0.00090 0.00090 0.01172 D10 -3.13098 -0.00001 0.00000 0.00082 0.00082 -3.13016 D11 -3.13536 0.00000 0.00000 0.00047 0.00047 -3.13489 D12 0.00603 -0.00001 0.00000 0.00038 0.00038 0.00641 D13 -0.01111 0.00000 0.00000 -0.00098 -0.00098 -0.01209 D14 3.11701 0.00001 0.00000 -0.00206 -0.00206 3.11495 D15 3.13069 0.00001 0.00000 -0.00089 -0.00089 3.12981 D16 -0.02437 0.00001 0.00000 -0.00197 -0.00197 -0.02634 D17 2.98285 -0.00007 0.00000 -0.01474 -0.01474 2.96810 D18 -0.15688 0.00007 0.00000 -0.01230 -0.01230 -0.16918 D19 -0.15896 -0.00007 0.00000 -0.01484 -0.01484 -0.17380 D20 2.98450 0.00006 0.00000 -0.01239 -0.01239 2.97210 D21 0.00454 0.00000 0.00000 0.00045 0.00044 0.00499 D22 3.13931 0.00000 0.00000 -0.00015 -0.00015 3.13917 D23 -3.12365 0.00000 0.00000 0.00152 0.00152 -3.12213 D24 0.01112 0.00000 0.00000 0.00093 0.00093 0.01205 D25 0.00269 0.00000 0.00000 0.00020 0.00020 0.00289 D26 3.13833 0.00000 0.00000 -0.00025 -0.00025 3.13808 D27 -3.13205 0.00000 0.00000 0.00079 0.00079 -3.13126 D28 0.00359 0.00000 0.00000 0.00034 0.00034 0.00393 D29 -3.11113 -0.00108 0.00000 0.01260 0.01257 -3.09857 D30 -0.08786 0.00112 0.00000 -0.02050 -0.02047 -0.10833 D31 0.02855 -0.00121 0.00000 0.01010 0.01007 0.03863 D32 3.05183 0.00098 0.00000 -0.02300 -0.02297 3.02886 D33 -1.19381 0.00506 0.00000 0.00000 0.00000 -1.19381 D34 2.06378 0.00295 0.00000 0.03189 0.03191 2.09568 D35 2.06175 0.00296 0.00000 0.03213 0.03214 2.09388 D36 -0.96386 0.00085 0.00000 0.06402 0.06405 -0.89981 D37 -3.10726 -0.00109 0.00000 0.01246 0.01243 -3.09482 D38 0.03201 -0.00122 0.00000 0.01016 0.01013 0.04214 D39 -0.08608 0.00111 0.00000 -0.02039 -0.02036 -0.10644 D40 3.05318 0.00098 0.00000 -0.02269 -0.02266 3.03052 D41 -0.14746 -0.00007 0.00000 -0.01241 -0.01241 -0.15987 D42 2.99282 -0.00006 0.00000 -0.01242 -0.01242 2.98041 D43 2.99642 0.00006 0.00000 -0.01016 -0.01016 2.98626 D44 -0.14649 0.00007 0.00000 -0.01016 -0.01016 -0.15665 D45 3.13006 0.00001 0.00000 -0.00072 -0.00072 3.12934 D46 -0.02392 0.00002 0.00000 -0.00154 -0.00154 -0.02545 D47 -0.01023 0.00001 0.00000 -0.00071 -0.00071 -0.01094 D48 3.11898 0.00001 0.00000 -0.00153 -0.00153 3.11745 D49 -3.13054 -0.00002 0.00000 0.00065 0.00065 -3.12989 D50 0.00624 -0.00002 0.00000 0.00024 0.00024 0.00648 D51 0.00981 -0.00001 0.00000 0.00065 0.00065 0.01046 D52 -3.13659 -0.00001 0.00000 0.00023 0.00023 -3.13636 D53 0.00425 0.00000 0.00000 0.00032 0.00032 0.00457 D54 3.13947 0.00000 0.00000 -0.00015 -0.00015 3.13932 D55 -3.12502 -0.00001 0.00000 0.00114 0.00114 -3.12388 D56 0.01019 -0.00001 0.00000 0.00067 0.00067 0.01086 D57 0.00249 0.00000 0.00000 0.00015 0.00015 0.00264 D58 3.13866 0.00000 0.00000 -0.00023 -0.00023 3.13843 D59 -3.13270 0.00000 0.00000 0.00063 0.00063 -3.13207 D60 0.00347 0.00000 0.00000 0.00024 0.00024 0.00371 D61 -0.00294 0.00000 0.00000 -0.00022 -0.00022 -0.00316 D62 3.13735 0.00000 0.00000 -0.00026 -0.00026 3.13710 D63 -3.13910 0.00000 0.00000 0.00016 0.00016 -3.13894 D64 0.00119 0.00000 0.00000 0.00013 0.00013 0.00132 D65 -0.00335 0.00001 0.00000 -0.00019 -0.00019 -0.00354 D66 -3.14010 0.00001 0.00000 0.00023 0.00023 -3.13988 D67 3.13954 0.00000 0.00000 -0.00015 -0.00015 3.13938 D68 0.00279 0.00000 0.00000 0.00026 0.00026 0.00305 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.043917 0.001800 NO RMS Displacement 0.013535 0.001200 NO Predicted change in Energy=-5.310275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460074 0.817460 0.015426 2 6 0 2.329651 0.932048 1.398426 3 6 0 1.371426 0.184270 2.106012 4 6 0 0.553898 -0.698101 1.374254 5 6 0 0.682684 -0.813155 -0.006646 6 6 0 1.634989 -0.055180 -0.694866 7 1 0 1.735026 -0.149934 -1.772695 8 1 0 0.041691 -1.502930 -0.549700 9 1 0 -0.179807 -1.309408 1.892061 10 6 0 1.270784 0.357971 3.561451 11 6 0 0.310613 -0.119229 4.375766 12 6 0 0.245585 0.137947 5.821544 13 6 0 1.122637 -0.349723 6.719206 14 6 0 1.091113 -0.181524 8.178428 15 6 0 0.206588 0.693444 8.837636 16 6 0 0.210428 0.802413 10.224983 17 6 0 1.100852 0.045237 10.992537 18 6 0 1.990322 -0.820584 10.355515 19 6 0 1.984949 -0.929188 8.965924 20 1 0 2.679885 -1.607248 8.475560 21 1 0 2.690472 -1.411694 10.940082 22 1 0 1.103041 0.135079 12.075421 23 1 0 -0.480316 1.486336 10.711483 24 1 0 -0.481625 1.302667 8.258653 25 1 0 1.954894 -0.942253 6.339721 26 1 0 -0.655172 0.645923 6.171302 27 1 0 -0.559206 -0.619354 3.945444 28 1 0 2.069996 0.944820 4.013920 29 1 0 2.975550 1.614850 1.945941 30 1 0 3.207656 1.409038 -0.506589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393854 0.000000 3 C 2.440621 1.406430 0.000000 4 C 2.788699 2.410657 1.407977 0.000000 5 C 2.412158 2.780730 2.435682 1.391657 0.000000 6 C 1.395270 2.416411 2.823423 2.421438 1.398234 7 H 2.158454 3.402980 3.910022 3.405708 2.160143 8 H 3.398846 3.867696 3.415794 2.147488 1.087000 9 H 3.874828 3.400761 2.164064 1.086344 2.143652 10 C 3.768266 2.475771 1.469218 2.532399 3.801146 11 C 4.950771 3.747833 2.523731 3.066489 4.452584 12 C 6.251136 4.953574 3.882633 4.535683 5.921439 13 C 6.934819 5.604509 4.650656 5.386403 6.756139 14 C 8.337063 6.981579 6.089878 6.844869 8.219563 15 C 9.106314 7.739908 6.850610 7.599940 8.984310 16 C 10.454481 9.078327 8.224822 8.983591 10.369152 17 C 11.087866 9.713050 8.891730 9.662457 11.040549 18 C 10.479565 9.133253 8.333491 9.096228 10.444346 19 C 9.131699 7.800644 6.976718 7.728827 9.067325 20 H 8.803488 7.527052 6.744831 7.468261 8.750270 21 H 11.152143 9.831913 9.073465 9.827473 11.145416 22 H 12.155272 10.776732 9.973142 10.747591 12.126507 23 H 11.113007 9.743521 8.898228 9.644958 11.023544 24 H 8.765831 7.423163 6.522238 7.243640 8.610893 25 H 6.583958 5.298098 4.419704 5.165100 6.473914 26 H 6.901375 5.636610 4.565830 5.126394 6.487357 27 H 5.159992 4.152065 2.785078 2.802894 4.147151 28 H 4.019494 2.628382 2.169458 3.459130 4.602180 29 H 2.151379 1.087739 2.155317 3.397199 3.868467 30 H 1.086896 2.151161 3.420158 3.875569 3.400525 6 7 8 9 10 6 C 0.000000 7 H 1.086602 0.000000 8 H 2.157696 2.488714 0.000000 9 H 3.399818 4.294346 2.459412 0.000000 10 C 4.291803 5.378346 4.677092 2.769699 0.000000 11 C 5.241124 6.311377 5.123199 2.797468 1.346387 12 C 6.665683 7.744274 6.582310 4.209113 2.491478 13 C 7.437588 8.516298 7.438772 5.091040 3.239474 14 C 8.890844 9.971985 8.889749 6.511972 4.651862 15 C 9.667955 10.752978 9.642268 7.238904 5.392882 16 C 11.045720 12.131597 11.019840 8.605211 6.761992 17 C 11.700033 12.782466 11.693669 9.289447 7.439605 18 C 11.082555 12.149421 11.098941 8.750913 6.932967 19 C 9.706556 10.769756 9.728954 7.407448 5.601352 20 H 9.359350 10.394387 9.403525 7.183942 5.476872 21 H 11.761215 12.810918 11.791499 9.492926 7.719548 22 H 12.782777 13.865459 12.775101 10.364992 8.518539 23 H 11.702803 12.784359 11.662867 9.256820 7.447317 24 H 9.299962 10.375526 9.259175 6.888216 5.101676 25 H 7.097510 8.153981 7.172087 4.947063 3.142829 26 H 7.271907 8.333878 7.090490 4.728762 3.256308 27 H 5.163841 6.179075 4.620401 2.199204 2.109852 28 H 4.833414 5.898780 5.561666 3.826937 1.089890 29 H 3.399994 4.299025 4.955432 4.302379 2.663802 30 H 2.157003 2.490393 4.301715 4.961691 4.626571 11 12 13 14 15 11 C 0.000000 12 C 1.469912 0.000000 13 C 2.490827 1.346417 0.000000 14 C 3.882435 2.524259 1.469223 0.000000 15 C 4.536468 3.067068 2.532802 1.408016 0.000000 16 C 5.922229 4.453429 3.801317 2.435595 1.391625 17 C 6.665822 5.242065 4.291600 2.823247 2.421463 18 C 6.250658 4.951746 3.767935 2.440631 2.788897 19 C 4.952675 3.748506 2.475299 1.406447 2.410801 20 H 4.963463 4.001916 2.662926 2.155266 3.397276 21 H 7.101016 5.880331 4.626195 3.420233 3.875766 22 H 7.744501 6.312386 5.378146 3.909850 3.405679 23 H 6.583671 5.124119 4.677483 3.415775 2.147515 24 H 4.210254 2.797303 2.770188 2.163970 1.086283 25 H 2.690380 2.087361 1.089841 2.169255 3.460008 26 H 2.177647 1.091665 2.110003 2.786169 2.802539 27 H 1.091736 2.177371 3.255004 4.564363 5.122833 28 H 2.087717 2.692030 3.145140 4.423799 5.177231 29 H 4.001620 4.965304 5.484240 6.754402 7.484089 30 H 5.879273 7.101746 7.723513 9.079601 9.840377 16 17 18 19 20 16 C 0.000000 17 C 1.398324 0.000000 18 C 2.412298 1.395206 0.000000 19 C 2.780754 2.416256 1.393839 0.000000 20 H 3.868483 3.399886 2.151410 1.087731 0.000000 21 H 3.400626 2.156917 1.086894 2.151249 2.472290 22 H 2.160142 1.086606 2.158387 3.402851 4.298969 23 H 1.086997 2.157742 3.398919 3.867721 4.955450 24 H 2.143746 3.399925 3.874990 3.400794 4.302302 25 H 4.602421 4.832517 4.017793 2.626408 2.351519 26 H 4.148022 5.166116 5.163034 4.154652 4.637779 27 H 6.484317 7.270419 6.901420 5.636838 5.655935 28 H 6.485028 7.102788 6.583224 5.295422 5.176027 29 H 8.766327 9.371183 8.810388 7.532169 7.287335 30 H 11.158763 11.769812 11.155197 9.833149 9.489759 21 22 23 24 25 21 H 0.000000 22 H 2.490269 0.000000 23 H 4.301713 2.488623 0.000000 24 H 4.961856 4.294432 2.459698 0.000000 25 H 4.682389 5.897842 5.562428 3.828654 0.000000 26 H 6.178057 6.181496 4.620619 2.195100 3.059920 27 H 7.753268 8.332392 7.086568 4.722706 3.486764 28 H 7.342334 8.159564 7.187120 4.965540 2.997273 29 H 9.493987 10.406842 9.423070 7.204154 5.185153 30 H 11.800435 12.820271 11.808990 9.510603 7.346424 26 27 28 29 30 26 H 0.000000 27 H 2.562143 0.000000 28 H 3.488578 3.060071 0.000000 29 H 5.654611 4.635102 2.354889 0.000000 30 H 7.752290 6.174481 4.684524 2.472071 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3618407 0.1473584 0.1457194 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.5001564969 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001805 -0.001091 0.000061 Rot= 1.000000 0.000052 0.000003 -0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.105710904 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002446 -0.000000398 0.000000717 2 6 0.000006118 0.000007620 0.000005851 3 6 0.000002850 -0.000006289 0.000015134 4 6 -0.000006396 -0.000004322 -0.000000665 5 6 -0.000000944 -0.000005668 0.000001626 6 6 -0.000005910 -0.000001878 0.000000245 7 1 -0.000002655 -0.000000473 -0.000001245 8 1 0.000000046 0.000000330 -0.000000842 9 1 -0.000003689 0.000005649 0.000009811 10 6 0.003158347 -0.004638601 0.000900510 11 6 -0.003146862 0.009411123 -0.001686411 12 6 -0.003379225 -0.009383374 0.001387106 13 6 0.003274017 0.004615473 -0.000592850 14 6 0.000006088 0.000002695 -0.000032605 15 6 -0.000003507 0.000000622 -0.000003746 16 6 -0.000000052 -0.000003125 -0.000003524 17 6 0.000002067 0.000000722 0.000004057 18 6 0.000005687 0.000000723 -0.000002789 19 6 0.000008710 0.000001265 0.000009453 20 1 -0.000000422 0.000000542 -0.000000653 21 1 0.000002949 0.000002702 -0.000001685 22 1 0.000001131 0.000001472 0.000000888 23 1 0.000002799 -0.000000700 0.000003665 24 1 0.000001132 -0.000001453 -0.000000513 25 1 -0.000003692 -0.000015915 0.000000971 26 1 0.000042314 0.000000895 0.000068287 27 1 0.000055553 -0.000005948 -0.000071624 28 1 -0.000006574 0.000014091 -0.000004511 29 1 -0.000003344 0.000001139 -0.000003429 30 1 -0.000004088 0.000001080 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.009411123 RMS 0.001723692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005869146 RMS 0.000690239 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.14D-05 DEPred=-5.31D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 1.1345D+00 2.9815D-01 Trust test= 9.67D-01 RLast= 9.94D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00213 0.01159 0.01726 0.01817 Eigenvalues --- 0.01964 0.02025 0.02060 0.02086 0.02109 Eigenvalues --- 0.02148 0.02159 0.02174 0.02233 0.02338 Eigenvalues --- 0.02371 0.02487 0.02535 0.02575 0.02607 Eigenvalues --- 0.02660 0.02725 0.02773 0.02860 0.02923 Eigenvalues --- 0.02965 0.10497 0.11940 0.11999 0.12348 Eigenvalues --- 0.12847 0.13295 0.13541 0.13840 0.14602 Eigenvalues --- 0.14720 0.15385 0.15737 0.15809 0.15921 Eigenvalues --- 0.16017 0.16652 0.18956 0.20593 0.20845 Eigenvalues --- 0.21894 0.22085 0.22236 0.22749 0.23049 Eigenvalues --- 0.23916 0.25602 0.32848 0.33783 0.34053 Eigenvalues --- 0.34790 0.34857 0.34995 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35200 0.35216 0.35230 Eigenvalues --- 0.35324 0.35356 0.35404 0.35740 0.36878 Eigenvalues --- 0.38593 0.41849 0.42115 0.42317 0.43028 Eigenvalues --- 0.44894 0.45622 0.46518 0.47781 0.48805 Eigenvalues --- 0.48986 0.57803 0.602441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.22058716D-07 EMin= 1.47320026D-03 Quartic linear search produced a step of -0.02485. Iteration 1 RMS(Cart)= 0.00169887 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00000 0.00000 0.00001 0.00001 2.63401 R2 2.63668 0.00001 0.00000 0.00000 0.00000 2.63668 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65777 0.00000 0.00000 0.00002 0.00001 2.65778 R5 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05552 R6 2.66069 0.00000 0.00000 0.00003 0.00002 2.66071 R7 2.77642 -0.00003 0.00002 -0.00009 -0.00006 2.77636 R8 2.62985 0.00000 0.00000 -0.00002 -0.00002 2.62983 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.64228 0.00000 0.00000 0.00001 0.00001 2.64229 R11 2.05413 0.00000 0.00000 -0.00001 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54430 0.00005 -0.00003 0.00017 0.00014 2.54444 R14 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R15 2.77773 -0.00001 0.00010 -0.00026 -0.00017 2.77756 R16 2.06308 -0.00001 0.00001 -0.00008 -0.00007 2.06301 R17 2.54436 0.00005 -0.00003 0.00017 0.00014 2.54450 R18 2.06295 -0.00001 0.00001 -0.00006 -0.00005 2.06290 R19 2.77643 -0.00003 0.00002 -0.00011 -0.00009 2.77634 R20 2.05950 0.00000 0.00000 0.00002 0.00002 2.05952 R21 2.66076 0.00000 0.00000 0.00001 0.00001 2.66077 R22 2.65780 0.00001 0.00000 0.00003 0.00003 2.65783 R23 2.62979 0.00000 0.00000 0.00001 0.00001 2.62980 R24 2.05278 0.00000 0.00000 0.00000 0.00000 2.05277 R25 2.64245 0.00000 0.00000 0.00000 0.00000 2.64245 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63656 0.00000 0.00000 0.00001 0.00001 2.63656 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63397 0.00000 0.00000 -0.00001 -0.00001 2.63396 R30 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09577 0.00000 0.00000 0.00002 0.00001 2.09578 A2 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A3 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A4 2.11675 -0.00001 0.00000 -0.00002 -0.00002 2.11673 A5 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A6 2.07725 0.00001 0.00000 0.00002 0.00002 2.07727 A7 2.05706 0.00001 0.00000 -0.00001 -0.00001 2.05706 A8 2.07396 0.00002 -0.00001 0.00002 0.00000 2.07396 A9 2.15216 -0.00003 0.00002 -0.00001 0.00000 2.15217 A10 2.11039 0.00000 0.00000 0.00002 0.00002 2.11041 A11 2.09103 -0.00001 0.00001 -0.00002 -0.00001 2.09102 A12 2.08168 0.00001 -0.00001 0.00000 -0.00001 2.08167 A13 2.10205 0.00000 0.00000 -0.00001 -0.00001 2.10204 A14 2.08704 0.00000 0.00000 0.00003 0.00003 2.08707 A15 2.09407 0.00000 0.00000 -0.00002 -0.00002 2.09405 A16 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A17 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A18 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A19 2.22193 -0.00004 0.00002 -0.00006 -0.00004 2.22189 A20 2.00941 0.00001 -0.00003 0.00000 -0.00003 2.00938 A21 2.05184 0.00002 0.00001 0.00006 0.00007 2.05190 A22 2.17053 0.00011 0.00002 -0.00020 -0.00018 2.17035 A23 2.08536 0.00027 0.00009 -0.00082 -0.00073 2.08463 A24 2.01816 -0.00002 -0.00002 0.00107 0.00106 2.01923 A25 2.16950 0.00010 0.00002 -0.00021 -0.00019 2.16931 A26 2.01866 -0.00002 -0.00001 0.00105 0.00104 2.01970 A27 2.08566 0.00029 0.00009 -0.00079 -0.00070 2.08496 A28 2.22273 0.00000 0.00002 -0.00005 -0.00003 2.22270 A29 2.05129 0.00000 0.00000 0.00005 0.00005 2.05133 A30 2.00916 0.00000 -0.00002 0.00000 -0.00002 2.00914 A31 2.15270 -0.00001 0.00001 -0.00001 0.00001 2.15271 A32 2.07329 0.00001 -0.00001 0.00003 0.00001 2.07331 A33 2.05719 0.00000 0.00000 -0.00002 -0.00002 2.05717 A34 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A35 2.09090 0.00000 0.00001 0.00001 0.00002 2.09092 A36 2.08196 0.00000 -0.00001 -0.00001 -0.00001 2.08194 A37 2.10201 0.00000 0.00000 0.00002 0.00002 2.10203 A38 2.08714 0.00000 0.00000 0.00002 0.00002 2.08716 A39 2.09402 -0.00001 0.00000 -0.00004 -0.00004 2.09398 A40 2.08446 0.00000 0.00000 -0.00001 -0.00001 2.08445 A41 2.09849 0.00000 0.00000 0.00000 -0.00001 2.09848 A42 2.10022 0.00000 0.00000 0.00001 0.00002 2.10024 A43 2.09565 0.00000 0.00000 0.00000 0.00000 2.09564 A44 2.09741 0.00000 0.00000 0.00001 0.00001 2.09742 A45 2.09013 0.00000 0.00000 -0.00001 -0.00001 2.09012 A46 2.11676 0.00000 0.00000 0.00002 0.00002 2.11678 A47 2.07715 0.00000 0.00000 -0.00002 -0.00002 2.07713 A48 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 D1 -0.00419 0.00000 0.00001 0.00008 0.00009 -0.00410 D2 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D3 3.13915 0.00000 0.00001 0.00004 0.00004 3.13919 D4 0.00261 0.00000 -0.00001 -0.00004 -0.00005 0.00256 D5 -0.00329 0.00000 0.00001 0.00006 0.00006 -0.00322 D6 -3.13848 0.00000 0.00000 -0.00005 -0.00005 -3.13853 D7 3.13655 0.00000 0.00001 0.00010 0.00011 3.13667 D8 0.00137 0.00000 0.00000 0.00000 0.00000 0.00136 D9 0.01172 0.00000 -0.00002 -0.00023 -0.00025 0.01147 D10 -3.13016 0.00000 -0.00002 -0.00018 -0.00020 -3.13036 D11 -3.13489 0.00000 -0.00001 -0.00015 -0.00016 -3.13505 D12 0.00641 0.00000 -0.00001 -0.00010 -0.00011 0.00630 D13 -0.01209 0.00000 0.00002 0.00024 0.00026 -0.01183 D14 3.11495 0.00000 0.00005 0.00051 0.00056 3.11551 D15 3.12981 0.00000 0.00002 0.00019 0.00021 3.13002 D16 -0.02634 0.00000 0.00005 0.00046 0.00051 -0.02583 D17 2.96810 0.00001 0.00037 0.00288 0.00325 2.97135 D18 -0.16918 0.00001 0.00031 0.00289 0.00320 -0.16599 D19 -0.17380 0.00001 0.00037 0.00293 0.00330 -0.17050 D20 2.97210 0.00001 0.00031 0.00294 0.00325 2.97535 D21 0.00499 0.00000 -0.00001 -0.00011 -0.00012 0.00487 D22 3.13917 0.00000 0.00000 0.00006 0.00006 3.13923 D23 -3.12213 0.00000 -0.00004 -0.00037 -0.00041 -3.12254 D24 0.01205 0.00000 -0.00002 -0.00021 -0.00023 0.01181 D25 0.00289 0.00000 0.00000 -0.00005 -0.00005 0.00284 D26 3.13808 0.00000 0.00001 0.00006 0.00006 3.13815 D27 -3.13126 0.00000 -0.00002 -0.00021 -0.00023 -3.13149 D28 0.00393 0.00000 -0.00001 -0.00011 -0.00012 0.00382 D29 -3.09857 -0.00150 -0.00031 -0.00052 -0.00084 -3.09940 D30 -0.10833 0.00148 0.00051 0.00003 0.00054 -0.10779 D31 0.03863 -0.00150 -0.00025 -0.00053 -0.00078 0.03784 D32 3.02886 0.00148 0.00057 0.00002 0.00059 3.02946 D33 -1.19381 0.00587 0.00000 0.00000 0.00000 -1.19381 D34 2.09568 0.00297 -0.00079 -0.00035 -0.00114 2.09454 D35 2.09388 0.00297 -0.00080 -0.00039 -0.00119 2.09269 D36 -0.89981 0.00007 -0.00159 -0.00074 -0.00233 -0.90214 D37 -3.09482 -0.00150 -0.00031 -0.00060 -0.00090 -3.09573 D38 0.04214 -0.00150 -0.00025 -0.00105 -0.00130 0.04084 D39 -0.10644 0.00148 0.00051 -0.00009 0.00041 -0.10602 D40 3.03052 0.00148 0.00056 -0.00055 0.00002 3.03054 D41 -0.15987 0.00000 0.00031 -0.00093 -0.00062 -0.16049 D42 2.98041 0.00000 0.00031 -0.00090 -0.00059 2.97981 D43 2.98626 0.00000 0.00025 -0.00049 -0.00023 2.98603 D44 -0.15665 0.00000 0.00025 -0.00045 -0.00020 -0.15685 D45 3.12934 0.00000 0.00002 -0.00004 -0.00002 3.12932 D46 -0.02545 0.00000 0.00004 -0.00011 -0.00007 -0.02552 D47 -0.01094 0.00000 0.00002 -0.00007 -0.00006 -0.01100 D48 3.11745 0.00000 0.00004 -0.00014 -0.00010 3.11734 D49 -3.12989 0.00000 -0.00002 0.00001 0.00000 -3.12989 D50 0.00648 0.00000 -0.00001 -0.00008 -0.00009 0.00639 D51 0.01046 0.00000 -0.00002 0.00004 0.00003 0.01048 D52 -3.13636 0.00000 -0.00001 -0.00005 -0.00006 -3.13641 D53 0.00457 0.00000 -0.00001 0.00005 0.00004 0.00462 D54 3.13932 0.00000 0.00000 -0.00003 -0.00002 3.13930 D55 -3.12388 0.00000 -0.00003 0.00012 0.00009 -3.12379 D56 0.01086 0.00000 -0.00002 0.00004 0.00002 0.01088 D57 0.00264 0.00000 0.00000 0.00000 0.00000 0.00265 D58 3.13843 0.00000 0.00001 -0.00002 -0.00001 3.13842 D59 -3.13207 0.00000 -0.00002 0.00008 0.00007 -3.13201 D60 0.00371 0.00000 -0.00001 0.00006 0.00006 0.00377 D61 -0.00316 0.00000 0.00001 -0.00004 -0.00003 -0.00319 D62 3.13710 0.00000 0.00001 -0.00001 -0.00001 3.13709 D63 -3.13894 0.00000 0.00000 -0.00001 -0.00002 -3.13895 D64 0.00132 0.00000 0.00000 0.00001 0.00001 0.00132 D65 -0.00354 0.00000 0.00000 0.00001 0.00002 -0.00353 D66 -3.13988 0.00000 -0.00001 0.00011 0.00010 -3.13978 D67 3.13938 0.00000 0.00000 -0.00001 -0.00001 3.13937 D68 0.00305 0.00000 -0.00001 0.00008 0.00008 0.00312 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-2.930363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461686 0.816458 0.016567 2 6 0 2.330178 0.931481 1.399432 3 6 0 1.370574 0.184813 2.106334 4 6 0 0.552589 -0.696664 1.373985 5 6 0 0.682473 -0.812157 -0.006764 6 6 0 1.636275 -0.055419 -0.694280 7 1 0 1.737130 -0.150466 -1.772010 8 1 0 0.041070 -1.501173 -0.550293 9 1 0 -0.182550 -1.306735 1.891209 10 6 0 1.268998 0.358722 3.561648 11 6 0 0.309440 -0.120313 4.375733 12 6 0 0.244034 0.136418 5.821483 13 6 0 1.122047 -0.350211 6.718883 14 6 0 1.091051 -0.181651 8.178030 15 6 0 0.206494 0.693187 8.837375 16 6 0 0.210842 0.802485 10.224698 17 6 0 1.101840 0.045830 10.992099 18 6 0 1.991386 -0.819817 10.354938 19 6 0 1.985484 -0.928778 8.965382 20 1 0 2.680414 -1.606766 8.474913 21 1 0 2.691989 -1.410525 10.939362 22 1 0 1.104413 0.135953 12.074960 23 1 0 -0.479910 1.486308 10.711329 24 1 0 -0.482118 1.302085 8.258527 25 1 0 1.954495 -0.942373 6.339217 26 1 0 -0.656604 0.643836 6.172269 27 1 0 -0.558565 -0.622709 3.944488 28 1 0 2.066833 0.947352 4.014238 29 1 0 2.976344 1.613687 1.947367 30 1 0 3.210345 1.407139 -0.504921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393858 0.000000 3 C 2.440620 1.406436 0.000000 4 C 2.788686 2.410669 1.407990 0.000000 5 C 2.412163 2.780754 2.435695 1.391644 0.000000 6 C 1.395270 2.416424 2.823428 2.421423 1.398238 7 H 2.158456 3.402993 3.910028 3.405694 2.160146 8 H 3.398842 3.867718 3.415815 2.147494 1.086998 9 H 3.874819 3.400773 2.164067 1.086342 2.143636 10 C 3.768240 2.475749 1.469185 2.532381 3.801123 11 C 4.950962 3.748068 2.523743 3.066234 4.452424 12 C 6.251198 4.953650 3.882495 4.535358 5.921189 13 C 6.933743 5.603470 4.650122 5.386303 6.755809 14 C 8.335727 6.980250 6.089165 6.844722 8.219205 15 C 9.105368 7.738850 6.849850 7.599583 8.983953 16 C 10.453346 9.077089 8.224010 8.983283 10.368815 17 C 11.086269 9.711460 8.890915 9.662355 11.040245 18 C 10.477618 9.131424 8.332716 9.096308 10.444050 19 C 9.129836 7.798909 6.976012 7.728932 9.067019 20 H 8.801334 7.525144 6.744200 7.468541 8.749972 21 H 11.149886 9.829861 9.072686 9.827669 11.145128 22 H 12.153605 10.775075 9.972298 10.747494 12.126211 23 H 11.112138 9.742476 8.897422 9.644554 11.023229 24 H 8.765370 7.422502 6.521522 7.243103 8.610536 25 H 6.582297 5.296597 4.419142 5.165196 6.473521 26 H 6.902623 5.637692 4.566397 5.126658 6.487950 27 H 5.159620 4.151825 2.784327 2.801361 4.145897 28 H 4.019256 2.628082 2.169411 3.459287 4.602259 29 H 2.151380 1.087736 2.155331 3.397216 3.868487 30 H 1.086896 2.151164 3.420159 3.875556 3.400525 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157687 2.488698 0.000000 9 H 3.399805 4.294334 2.459420 0.000000 10 C 4.291775 5.378320 4.677080 2.769676 0.000000 11 C 5.241158 6.311414 5.122941 2.796875 1.346461 12 C 6.665606 7.744208 6.581977 4.208529 2.491349 13 C 7.436823 8.515485 7.438693 5.091498 3.239184 14 C 8.889944 9.971042 8.889725 6.512449 4.651306 15 C 9.667323 10.752378 9.642141 7.238802 5.392037 16 C 11.044997 12.130897 11.019805 8.605266 6.761128 17 C 11.699032 12.781416 11.693813 9.290064 7.438914 18 C 11.081319 12.148067 11.099191 8.752016 6.932502 19 C 9.705348 10.768428 9.729155 7.408586 5.601013 20 H 9.357938 10.392787 9.403809 7.185522 5.476806 21 H 11.759783 12.809312 11.791851 9.494357 7.719184 22 H 12.781744 13.864376 12.775284 10.365635 8.517815 23 H 11.702268 12.783897 11.662786 9.256566 7.446345 24 H 9.299632 10.375290 9.258903 6.887555 5.100687 25 H 7.096340 8.152690 7.172085 4.948181 3.142872 26 H 7.272947 8.335013 7.090885 4.728311 3.256466 27 H 5.163072 6.178315 4.618909 2.196642 2.109445 28 H 4.833330 5.898693 5.561828 3.827256 1.089892 29 H 3.400000 4.299029 4.955451 4.302399 2.663808 30 H 2.156995 2.490383 4.301702 4.961682 4.626553 11 12 13 14 15 11 C 0.000000 12 C 1.469824 0.000000 13 C 2.490690 1.346492 0.000000 14 C 3.882286 2.524267 1.469177 0.000000 15 C 4.536367 3.067084 2.532769 1.408020 0.000000 16 C 5.922134 4.453432 3.801281 2.435599 1.391629 17 C 6.665719 5.242072 4.291577 2.823269 2.421478 18 C 6.250531 4.951751 3.767914 2.440652 2.788910 19 C 4.952537 3.748519 2.475282 1.406461 2.410801 20 H 4.963299 4.001915 2.662908 2.155264 3.397270 21 H 7.100875 5.880324 4.626168 3.420247 3.875776 22 H 7.744401 6.312387 5.378124 3.909873 3.405690 23 H 6.583622 5.124148 4.677466 3.415788 2.147532 24 H 4.210210 2.797367 2.770186 2.163981 1.086282 25 H 2.690216 2.087466 1.089850 2.169209 3.459965 26 H 2.178235 1.091638 2.109624 2.785463 2.801814 27 H 1.091699 2.177968 3.255147 4.564936 5.124181 28 H 2.087826 2.691903 3.145059 4.423117 5.175723 29 H 4.002011 4.965543 5.482945 6.752684 7.482753 30 H 5.879552 7.101909 7.722215 9.077956 9.839275 16 17 18 19 20 16 C 0.000000 17 C 1.398323 0.000000 18 C 2.412293 1.395210 0.000000 19 C 2.780737 2.416251 1.393834 0.000000 20 H 3.868464 3.399881 2.151405 1.087729 0.000000 21 H 3.400624 2.156925 1.086892 2.151238 2.472277 22 H 2.160139 1.086607 2.158400 3.402853 4.298975 23 H 1.086997 2.157717 3.398901 3.867705 4.955432 24 H 2.143741 3.399929 3.875000 3.400802 4.302307 25 H 4.602371 4.832482 4.017760 2.626383 2.351504 26 H 4.147266 5.165317 5.162251 4.153940 4.637139 27 H 6.485692 7.271362 6.901809 5.636953 5.655449 28 H 6.483479 7.101725 6.582784 5.295310 5.176641 29 H 8.764717 9.369052 8.807913 7.529839 7.284762 30 H 11.157390 11.767770 11.152655 9.830739 9.486931 21 22 23 24 25 21 H 0.000000 22 H 2.490296 0.000000 23 H 4.301696 2.488579 0.000000 24 H 4.961863 4.294427 2.459711 0.000000 25 H 4.682350 5.897811 5.562390 3.828632 0.000000 26 H 6.177268 6.180686 4.619961 2.194586 3.059700 27 H 7.753387 8.333404 7.088319 4.724575 3.486027 28 H 7.342189 8.158422 7.185221 4.963565 2.998200 29 H 9.491191 10.404612 9.421727 7.203388 5.183239 30 H 11.797438 12.818122 11.807985 9.510170 7.344357 26 27 28 29 30 26 H 0.000000 27 H 2.564518 0.000000 28 H 3.488027 3.059848 0.000000 29 H 5.655858 4.635250 2.354394 0.000000 30 H 7.753760 6.174318 4.684210 2.472070 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3606992 0.1473908 0.1457376 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.5194580959 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000225 0.000136 0.000023 Rot= 1.000000 -0.000002 -0.000006 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105711137 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003519 0.000000154 -0.000003112 2 6 -0.000004925 -0.000000248 0.000002702 3 6 -0.000001767 0.000001135 -0.000006584 4 6 -0.000000030 -0.000001518 -0.000002563 5 6 -0.000002641 -0.000000414 0.000002040 6 6 0.000000039 0.000001256 0.000000619 7 1 -0.000002286 -0.000000259 -0.000000190 8 1 -0.000001086 -0.000002052 0.000000750 9 1 0.000002302 -0.000003925 -0.000001800 10 6 0.003115892 -0.004620878 0.000977538 11 6 -0.003053365 0.009382291 -0.001835310 12 6 -0.003273098 -0.009352026 0.001546472 13 6 0.003230373 0.004588310 -0.000682399 14 6 -0.000000307 0.000000425 0.000003496 15 6 0.000000622 -0.000000457 0.000001163 16 6 0.000001857 0.000000288 0.000000718 17 6 0.000002912 0.000000010 -0.000000167 18 6 0.000001870 0.000001639 -0.000001270 19 6 0.000002012 0.000000865 0.000000135 20 1 0.000003106 0.000002270 -0.000000833 21 1 0.000003708 0.000001978 -0.000000159 22 1 0.000002295 0.000001303 -0.000000046 23 1 0.000000180 -0.000000792 0.000000359 24 1 0.000000255 -0.000001052 -0.000000934 25 1 0.000002559 0.000005548 -0.000001609 26 1 -0.000009881 -0.000000881 -0.000012107 27 1 -0.000012862 -0.000001097 0.000016577 28 1 0.000001497 -0.000003829 -0.000001647 29 1 -0.000002418 0.000001021 -0.000000788 30 1 -0.000003295 0.000000933 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.009382291 RMS 0.001716765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005855930 RMS 0.000688332 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.33D-07 DEPred=-2.93D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 7.78D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00152 0.00219 0.01157 0.01726 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02109 Eigenvalues --- 0.02148 0.02159 0.02174 0.02233 0.02339 Eigenvalues --- 0.02373 0.02487 0.02535 0.02575 0.02608 Eigenvalues --- 0.02660 0.02725 0.02774 0.02860 0.02925 Eigenvalues --- 0.03038 0.11360 0.11942 0.11999 0.12350 Eigenvalues --- 0.12869 0.13296 0.13575 0.13845 0.14598 Eigenvalues --- 0.14723 0.15399 0.15758 0.15809 0.15920 Eigenvalues --- 0.16018 0.16654 0.18955 0.20596 0.20845 Eigenvalues --- 0.21895 0.22082 0.22236 0.22756 0.23054 Eigenvalues --- 0.23957 0.25766 0.32847 0.33831 0.34055 Eigenvalues --- 0.34794 0.34861 0.34997 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35202 0.35217 0.35231 Eigenvalues --- 0.35325 0.35378 0.35422 0.35741 0.36895 Eigenvalues --- 0.38634 0.41852 0.42129 0.42317 0.43098 Eigenvalues --- 0.44896 0.45622 0.46518 0.47781 0.48805 Eigenvalues --- 0.48986 0.57812 0.602681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20838691D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79542 0.20458 Iteration 1 RMS(Cart)= 0.00057329 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00000 0.00000 0.00000 0.00000 2.63401 R2 2.63668 0.00000 0.00000 0.00000 0.00000 2.63668 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65778 0.00000 0.00000 0.00000 -0.00001 2.65777 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66071 0.00000 0.00000 0.00000 0.00000 2.66071 R7 2.77636 0.00001 0.00001 0.00000 0.00001 2.77637 R8 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54444 -0.00001 -0.00003 0.00001 -0.00002 2.54442 R14 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R15 2.77756 0.00001 0.00003 0.00001 0.00004 2.77761 R16 2.06301 0.00000 0.00001 0.00000 0.00002 2.06303 R17 2.54450 -0.00001 -0.00003 0.00001 -0.00002 2.54448 R18 2.06290 0.00000 0.00001 0.00000 0.00001 2.06291 R19 2.77634 0.00000 0.00002 -0.00001 0.00001 2.77635 R20 2.05952 0.00000 0.00000 0.00000 0.00000 2.05951 R21 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R22 2.65783 0.00000 -0.00001 0.00000 0.00000 2.65782 R23 2.62980 0.00000 0.00000 0.00000 0.00000 2.62980 R24 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64245 0.00000 0.00000 0.00000 0.00000 2.64245 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63396 0.00000 0.00000 0.00000 0.00000 2.63396 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A2 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A3 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A4 2.11673 0.00000 0.00000 -0.00001 0.00000 2.11673 A5 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A6 2.07727 0.00000 0.00000 0.00001 0.00000 2.07727 A7 2.05706 0.00000 0.00000 0.00001 0.00001 2.05706 A8 2.07396 -0.00001 0.00000 0.00000 -0.00001 2.07396 A9 2.15217 0.00001 0.00000 0.00000 0.00000 2.15216 A10 2.11041 0.00000 0.00000 0.00000 -0.00001 2.11040 A11 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A12 2.08167 0.00000 0.00000 0.00001 0.00001 2.08168 A13 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A14 2.08707 0.00000 -0.00001 0.00000 0.00000 2.08707 A15 2.09405 0.00000 0.00000 0.00000 0.00000 2.09406 A16 2.08429 0.00000 0.00000 0.00000 0.00000 2.08430 A17 2.10025 0.00000 0.00000 0.00000 0.00000 2.10024 A18 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A19 2.22189 0.00001 0.00001 -0.00001 0.00000 2.22189 A20 2.00938 -0.00001 0.00001 -0.00001 0.00000 2.00938 A21 2.05190 0.00000 -0.00001 0.00002 0.00001 2.05191 A22 2.17035 0.00010 0.00004 0.00000 0.00003 2.17039 A23 2.08463 0.00038 0.00015 -0.00003 0.00012 2.08475 A24 2.01923 -0.00013 -0.00022 0.00004 -0.00018 2.01905 A25 2.16931 0.00011 0.00004 -0.00002 0.00002 2.16933 A26 2.01970 -0.00013 -0.00021 0.00004 -0.00017 2.01953 A27 2.08496 0.00038 0.00014 -0.00001 0.00013 2.08509 A28 2.22270 0.00000 0.00001 -0.00001 0.00000 2.22270 A29 2.05133 0.00000 -0.00001 0.00000 -0.00001 2.05132 A30 2.00914 0.00000 0.00000 0.00001 0.00001 2.00915 A31 2.15271 0.00000 0.00000 0.00000 0.00000 2.15270 A32 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A33 2.05717 0.00000 0.00000 0.00000 0.00000 2.05718 A34 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A35 2.09092 0.00000 0.00000 0.00000 -0.00001 2.09091 A36 2.08194 0.00000 0.00000 0.00000 0.00001 2.08195 A37 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A38 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A39 2.09398 0.00000 0.00001 -0.00001 0.00000 2.09398 A40 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A41 2.09848 0.00000 0.00000 -0.00001 0.00000 2.09848 A42 2.10024 0.00000 0.00000 0.00001 0.00000 2.10024 A43 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A44 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A45 2.09012 0.00000 0.00000 0.00000 0.00000 2.09012 A46 2.11678 0.00000 0.00000 0.00000 0.00000 2.11678 A47 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A48 2.08926 0.00000 0.00000 0.00000 0.00000 2.08927 D1 -0.00410 0.00000 -0.00002 -0.00001 -0.00003 -0.00413 D2 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D3 3.13919 0.00000 -0.00001 -0.00001 -0.00002 3.13918 D4 0.00256 0.00000 0.00001 0.00001 0.00002 0.00258 D5 -0.00322 0.00000 -0.00001 -0.00001 -0.00002 -0.00325 D6 -3.13853 0.00000 0.00001 0.00001 0.00002 -3.13851 D7 3.13667 0.00000 -0.00002 -0.00002 -0.00004 3.13663 D8 0.00136 0.00000 0.00000 0.00000 0.00000 0.00137 D9 0.01147 0.00000 0.00005 0.00004 0.00009 0.01156 D10 -3.13036 0.00000 0.00004 0.00003 0.00007 -3.13029 D11 -3.13505 0.00000 0.00003 0.00002 0.00006 -3.13499 D12 0.00630 0.00000 0.00002 0.00002 0.00004 0.00634 D13 -0.01183 0.00000 -0.00005 -0.00004 -0.00010 -0.01192 D14 3.11551 0.00000 -0.00011 -0.00008 -0.00020 3.11531 D15 3.13002 0.00000 -0.00004 -0.00003 -0.00008 3.12994 D16 -0.02583 0.00000 -0.00010 -0.00008 -0.00018 -0.02601 D17 2.97135 0.00000 -0.00066 -0.00050 -0.00116 2.97018 D18 -0.16599 0.00000 -0.00065 -0.00047 -0.00113 -0.16711 D19 -0.17050 0.00000 -0.00068 -0.00051 -0.00118 -0.17168 D20 2.97535 0.00000 -0.00066 -0.00048 -0.00115 2.97421 D21 0.00487 0.00000 0.00002 0.00002 0.00004 0.00491 D22 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13921 D23 -3.12254 0.00000 0.00008 0.00006 0.00015 -3.12240 D24 0.01181 0.00000 0.00005 0.00004 0.00009 0.01190 D25 0.00284 0.00000 0.00001 0.00001 0.00002 0.00286 D26 3.13815 0.00000 -0.00001 -0.00001 -0.00002 3.13812 D27 -3.13149 0.00000 0.00005 0.00003 0.00008 -3.13141 D28 0.00382 0.00000 0.00002 0.00001 0.00003 0.00385 D29 -3.09940 -0.00147 0.00017 -0.00003 0.00014 -3.09926 D30 -0.10779 0.00147 -0.00011 -0.00001 -0.00012 -0.10791 D31 0.03784 -0.00147 0.00016 -0.00006 0.00010 0.03795 D32 3.02946 0.00147 -0.00012 -0.00004 -0.00016 3.02930 D33 -1.19381 0.00586 0.00000 0.00000 0.00000 -1.19380 D34 2.09454 0.00298 0.00023 -0.00003 0.00020 2.09475 D35 2.09269 0.00298 0.00024 -0.00001 0.00024 2.09293 D36 -0.90214 0.00009 0.00048 -0.00004 0.00044 -0.90171 D37 -3.09573 -0.00147 0.00018 -0.00003 0.00016 -3.09557 D38 0.04084 -0.00147 0.00027 0.00000 0.00027 0.04111 D39 -0.10602 0.00147 -0.00008 0.00001 -0.00007 -0.10610 D40 3.03054 0.00147 0.00000 0.00004 0.00004 3.03058 D41 -0.16049 0.00000 0.00013 0.00018 0.00031 -0.16019 D42 2.97981 0.00000 0.00012 0.00017 0.00029 2.98011 D43 2.98603 0.00000 0.00005 0.00015 0.00020 2.98622 D44 -0.15685 0.00000 0.00004 0.00015 0.00019 -0.15667 D45 3.12932 0.00000 0.00001 0.00000 0.00001 3.12932 D46 -0.02552 0.00000 0.00001 0.00001 0.00002 -0.02550 D47 -0.01100 0.00000 0.00001 0.00001 0.00002 -0.01098 D48 3.11734 0.00000 0.00002 0.00001 0.00003 3.11738 D49 -3.12989 0.00000 0.00000 0.00000 0.00000 -3.12990 D50 0.00639 0.00000 0.00002 0.00000 0.00002 0.00641 D51 0.01048 0.00000 -0.00001 -0.00001 -0.00001 0.01047 D52 -3.13641 0.00000 0.00001 -0.00001 0.00001 -3.13641 D53 0.00462 0.00000 -0.00001 0.00000 -0.00001 0.00461 D54 3.13930 0.00000 0.00000 0.00000 0.00001 3.13930 D55 -3.12379 0.00000 -0.00002 -0.00001 -0.00002 -3.12382 D56 0.01088 0.00000 0.00000 0.00000 -0.00001 0.01088 D57 0.00265 0.00000 0.00000 0.00000 0.00000 0.00264 D58 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D59 -3.13201 0.00000 -0.00001 -0.00001 -0.00002 -3.13203 D60 0.00377 0.00000 -0.00001 0.00000 -0.00001 0.00375 D61 -0.00319 0.00000 0.00001 0.00000 0.00001 -0.00318 D62 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D63 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13896 D64 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D65 -0.00353 0.00000 0.00000 0.00001 0.00000 -0.00352 D66 -3.13978 0.00000 -0.00002 0.00000 -0.00002 -3.13979 D67 3.13937 0.00000 0.00000 0.00000 0.00001 3.13938 D68 0.00312 0.00000 -0.00002 0.00000 -0.00002 0.00311 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002198 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-3.337160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461161 0.816841 0.016280 2 6 0 2.329930 0.931775 1.399180 3 6 0 1.370818 0.184674 2.106286 4 6 0 0.553116 -0.697224 1.374132 5 6 0 0.682719 -0.812623 -0.006652 6 6 0 1.635984 -0.055406 -0.694384 7 1 0 1.736638 -0.150397 -1.772138 8 1 0 0.041554 -1.501980 -0.550030 9 1 0 -0.181501 -1.307758 1.891553 10 6 0 1.269452 0.358575 3.561624 11 6 0 0.309624 -0.119846 4.375732 12 6 0 0.244345 0.136968 5.821496 13 6 0 1.122038 -0.350139 6.718936 14 6 0 1.090995 -0.181660 8.178095 15 6 0 0.206556 0.693296 8.837440 16 6 0 0.210851 0.802518 10.224769 17 6 0 1.101671 0.045657 10.992175 18 6 0 1.991089 -0.820119 10.355012 19 6 0 1.985242 -0.929002 8.965450 20 1 0 2.680082 -1.607080 8.474977 21 1 0 2.691551 -1.410990 10.939442 22 1 0 1.104199 0.135720 12.075040 23 1 0 -0.479814 1.486429 10.711401 24 1 0 -0.481928 1.302332 8.258584 25 1 0 1.954287 -0.942585 6.339282 26 1 0 -0.656157 0.644761 6.172108 27 1 0 -0.558860 -0.621545 3.944621 28 1 0 2.067698 0.946666 4.014188 29 1 0 2.975910 1.614272 1.946973 30 1 0 3.209429 1.407870 -0.505374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393859 0.000000 3 C 2.440616 1.406434 0.000000 4 C 2.788690 2.410671 1.407987 0.000000 5 C 2.412165 2.780754 2.435691 1.391646 0.000000 6 C 1.395269 2.416423 2.823421 2.421424 1.398238 7 H 2.158454 3.402991 3.910021 3.405695 2.160146 8 H 3.398844 3.867719 3.415810 2.147494 1.086998 9 H 3.874820 3.400769 2.164061 1.086342 2.143645 10 C 3.768241 2.475750 1.469192 2.532384 3.801126 11 C 4.950890 3.747987 2.523737 3.066309 4.452463 12 C 6.251163 4.953612 3.882526 4.535445 5.921251 13 C 6.934023 5.603758 4.650210 5.386192 6.755769 14 C 8.336041 6.980572 6.089283 6.844635 8.219178 15 C 9.105568 7.739077 6.850010 7.599646 8.984013 16 C 10.453581 9.077347 8.224173 8.983326 10.368863 17 C 11.086622 9.711816 8.891051 9.662273 11.040215 18 C 10.478072 9.131861 8.332817 9.096102 10.443944 19 C 9.130285 7.799343 6.976097 7.728701 9.066903 20 H 8.801867 7.525643 6.744240 7.468187 8.749780 21 H 11.150416 9.830358 9.072769 9.827386 11.144973 22 H 12.153969 10.775440 9.972439 10.747414 12.126181 23 H 11.112303 9.742678 8.897607 9.644681 11.023329 24 H 8.765446 7.422620 6.521702 7.243288 8.610666 25 H 6.582770 5.297070 4.419209 5.164900 6.473380 26 H 6.902282 5.637369 4.566313 5.126776 6.487960 27 H 5.159587 4.151769 2.784443 2.801719 4.146153 28 H 4.019320 2.628166 2.169416 3.459224 4.602220 29 H 2.151380 1.087736 2.155331 3.397218 3.868488 30 H 1.086896 2.151165 3.420156 3.875559 3.400526 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157689 2.488701 0.000000 9 H 3.399810 4.294342 2.459432 0.000000 10 C 4.291775 5.378320 4.677083 2.769670 0.000000 11 C 5.241132 6.311386 5.123016 2.797050 1.346450 12 C 6.665611 7.744210 6.582069 4.208686 2.491381 13 C 7.436956 8.515630 7.438552 5.091156 3.239232 14 C 8.890098 9.971207 8.889586 6.512139 4.651398 15 C 9.667445 10.752493 9.642151 7.238796 5.392219 16 C 11.045133 12.131028 11.019786 8.605214 6.761304 17 C 11.699204 12.781599 11.693653 9.289757 7.439029 18 C 11.081519 12.148294 11.098900 8.751462 6.932547 19 C 9.705543 10.768650 9.728854 7.407986 5.601031 20 H 9.358153 10.393044 9.403384 7.184687 5.476743 21 H 11.760007 12.809575 11.791469 9.493650 7.719193 22 H 12.781922 13.864565 12.775119 10.365330 8.517935 23 H 11.702384 12.783997 11.662858 9.256684 7.446563 24 H 9.299712 10.375347 9.259044 6.887810 5.100926 25 H 7.096539 8.152917 7.171757 4.947448 3.142834 26 H 7.272747 8.334793 7.091011 4.728718 3.256455 27 H 5.163160 6.178399 4.619259 2.197357 2.109514 28 H 4.833341 5.898705 5.561764 3.827129 1.089891 29 H 3.399999 4.299027 4.955451 4.302392 2.663807 30 H 2.156995 2.490381 4.301703 4.961684 4.626554 11 12 13 14 15 11 C 0.000000 12 C 1.469847 0.000000 13 C 2.490713 1.346482 0.000000 14 C 3.882309 2.524262 1.469182 0.000000 15 C 4.536371 3.067058 2.532770 1.408019 0.000000 16 C 5.922141 4.453413 3.801283 2.435598 1.391628 17 C 6.665736 5.242066 4.291578 2.823266 2.421476 18 C 6.250560 4.951757 3.767915 2.440649 2.788908 19 C 4.952570 3.748528 2.475285 1.406459 2.410802 20 H 4.963340 4.001934 2.662909 2.155263 3.397269 21 H 7.100910 5.880337 4.626171 3.420244 3.875776 22 H 7.744418 6.312381 5.378125 3.909870 3.405687 23 H 6.583619 5.124121 4.677466 3.415787 2.147532 24 H 4.210189 2.797310 2.770177 2.163977 1.086282 25 H 2.690232 2.087448 1.089848 2.169220 3.459981 26 H 2.178146 1.091643 2.109697 2.785587 2.801897 27 H 1.091707 2.177876 3.255135 4.564847 5.123900 28 H 2.087819 2.691949 3.145097 4.423256 5.176080 29 H 4.001889 4.965461 5.483373 6.753159 7.483051 30 H 5.879454 7.101845 7.722593 9.078381 9.839514 16 17 18 19 20 16 C 0.000000 17 C 1.398324 0.000000 18 C 2.412294 1.395209 0.000000 19 C 2.780739 2.416251 1.393834 0.000000 20 H 3.868467 3.399883 2.151407 1.087729 0.000000 21 H 3.400625 2.156924 1.086892 2.151239 2.472281 22 H 2.160137 1.086607 2.158402 3.402855 4.298978 23 H 1.086998 2.157720 3.398903 3.867707 4.955435 24 H 2.143744 3.399931 3.875000 3.400800 4.302303 25 H 4.602387 4.832493 4.017766 2.626386 2.351494 26 H 4.147368 5.165456 5.162410 4.154092 4.637293 27 H 6.485420 7.271213 6.901796 5.636995 5.655630 28 H 6.483824 7.101923 6.582815 5.295274 5.176414 29 H 8.765067 9.369578 8.808590 7.530517 7.285565 30 H 11.157684 11.768258 11.153308 9.831384 9.487720 21 22 23 24 25 21 H 0.000000 22 H 2.490297 0.000000 23 H 4.301698 2.488579 0.000000 24 H 4.961863 4.294428 2.459717 0.000000 25 H 4.682354 5.897822 5.562408 3.828644 0.000000 26 H 6.177438 6.180824 4.620031 2.194571 3.059744 27 H 7.753446 8.333243 7.087956 4.724141 3.486170 28 H 7.342130 8.158633 7.185668 4.964070 2.998032 29 H 9.491974 10.405150 9.421973 7.203498 5.183977 30 H 11.798220 12.818626 11.808164 9.510217 7.345021 26 27 28 29 30 26 H 0.000000 27 H 2.564117 0.000000 28 H 3.488144 3.059892 0.000000 29 H 5.655407 4.635092 2.354554 0.000000 30 H 7.753312 6.174219 4.684304 2.472072 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3609120 0.1473838 0.1457361 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.5161764428 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000065 -0.000046 -0.000008 Rot= 1.000000 0.000000 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.105711170 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002781 0.000000465 -0.000001049 2 6 -0.000002366 0.000000634 0.000000073 3 6 -0.000001138 -0.000000455 -0.000001296 4 6 -0.000000955 -0.000001040 0.000000173 5 6 -0.000000999 -0.000001012 0.000000287 6 6 -0.000002439 -0.000000484 0.000000044 7 1 -0.000002518 -0.000000283 -0.000000206 8 1 -0.000000874 -0.000001701 0.000000594 9 1 -0.000000160 -0.000001429 0.000000842 10 6 0.003121643 -0.004626864 0.000964280 11 6 -0.003066989 0.009390068 -0.001806899 12 6 -0.003291672 -0.009360518 0.001515049 13 6 0.003237066 0.004595909 -0.000670004 14 6 0.000001116 0.000000327 -0.000000983 15 6 0.000000456 -0.000000090 0.000001170 16 6 0.000001367 -0.000000108 -0.000000051 17 6 0.000002470 0.000000421 0.000000086 18 6 0.000002508 0.000001496 -0.000000332 19 6 0.000002534 0.000001127 0.000000378 20 1 0.000002702 0.000001746 -0.000000514 21 1 0.000003564 0.000002112 -0.000000393 22 1 0.000002550 0.000000875 -0.000000104 23 1 0.000000751 -0.000000797 0.000000387 24 1 0.000000127 -0.000001035 0.000000354 25 1 0.000001194 0.000001045 -0.000000441 26 1 -0.000000004 -0.000001496 0.000000481 27 1 0.000000134 -0.000001849 0.000000557 28 1 -0.000001193 0.000000632 -0.000000541 29 1 -0.000002690 0.000001242 -0.000000939 30 1 -0.000003405 0.000001063 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.009390068 RMS 0.001718290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005858566 RMS 0.000688655 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-08 DEPred=-3.34D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.51D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00157 0.00223 0.01164 0.01727 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02109 Eigenvalues --- 0.02148 0.02159 0.02174 0.02233 0.02338 Eigenvalues --- 0.02373 0.02487 0.02535 0.02575 0.02608 Eigenvalues --- 0.02661 0.02725 0.02774 0.02860 0.02925 Eigenvalues --- 0.03025 0.11133 0.11941 0.12000 0.12348 Eigenvalues --- 0.12865 0.13293 0.13570 0.13845 0.14591 Eigenvalues --- 0.14722 0.15390 0.15750 0.15809 0.15920 Eigenvalues --- 0.16018 0.16653 0.18950 0.20593 0.20846 Eigenvalues --- 0.21897 0.22080 0.22237 0.22754 0.23061 Eigenvalues --- 0.23965 0.25860 0.32848 0.33840 0.34051 Eigenvalues --- 0.34791 0.34861 0.34994 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35203 0.35217 0.35231 Eigenvalues --- 0.35324 0.35373 0.35426 0.35741 0.36899 Eigenvalues --- 0.38600 0.41856 0.42125 0.42317 0.43096 Eigenvalues --- 0.44896 0.45622 0.46518 0.47779 0.48806 Eigenvalues --- 0.48985 0.57813 0.602481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.20383461D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90347 0.07993 0.01660 Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00000 0.00000 0.00000 0.00000 2.63401 R2 2.63668 0.00000 0.00000 0.00000 0.00000 2.63668 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65777 0.00000 0.00000 0.00000 0.00000 2.65777 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66071 0.00000 0.00000 0.00000 0.00000 2.66071 R7 2.77637 0.00000 0.00000 0.00000 0.00000 2.77637 R8 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.64229 0.00000 0.00000 0.00000 0.00000 2.64229 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54442 0.00000 0.00000 0.00000 0.00000 2.54442 R14 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R15 2.77761 0.00000 0.00000 0.00000 0.00000 2.77761 R16 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R17 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R18 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R19 2.77635 0.00000 0.00000 0.00000 0.00000 2.77635 R20 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R21 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R22 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R23 2.62980 0.00000 0.00000 0.00000 0.00000 2.62980 R24 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R25 2.64245 0.00000 0.00000 0.00000 0.00000 2.64245 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63396 0.00000 0.00000 0.00000 0.00000 2.63396 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A2 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A3 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A4 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A5 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A6 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A7 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 A8 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A9 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A10 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A11 2.09101 0.00000 0.00000 0.00000 0.00000 2.09102 A12 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A13 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A14 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A15 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A16 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A17 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A18 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A19 2.22189 0.00000 0.00000 0.00000 0.00000 2.22189 A20 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 A21 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 A22 2.17039 0.00011 0.00000 0.00000 0.00000 2.17039 A23 2.08475 0.00036 0.00000 0.00000 0.00000 2.08475 A24 2.01905 -0.00011 0.00000 0.00000 0.00000 2.01905 A25 2.16933 0.00011 0.00000 0.00000 0.00000 2.16932 A26 2.01953 -0.00011 0.00000 0.00000 0.00000 2.01953 A27 2.08509 0.00036 0.00000 0.00000 0.00000 2.08509 A28 2.22270 0.00000 0.00000 0.00000 0.00000 2.22270 A29 2.05132 0.00000 0.00000 0.00000 0.00000 2.05132 A30 2.00915 0.00000 0.00000 0.00000 0.00000 2.00915 A31 2.15270 0.00000 0.00000 0.00000 0.00000 2.15270 A32 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A33 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 A34 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A35 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A36 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A37 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A38 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A41 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A42 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A43 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A44 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A45 2.09012 0.00000 0.00000 0.00000 0.00000 2.09012 A46 2.11678 0.00000 0.00000 0.00000 0.00000 2.11678 A47 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A48 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 D1 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00412 D2 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D3 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D4 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D5 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D6 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D7 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D8 0.00137 0.00000 0.00000 0.00000 0.00000 0.00136 D9 0.01156 0.00000 0.00000 0.00000 -0.00001 0.01155 D10 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13030 D11 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13500 D12 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D13 -0.01192 0.00000 0.00000 0.00000 0.00001 -0.01192 D14 3.11531 0.00000 0.00001 0.00000 0.00001 3.11532 D15 3.12994 0.00000 0.00000 0.00000 0.00001 3.12995 D16 -0.02601 0.00000 0.00001 0.00000 0.00001 -0.02600 D17 2.97018 0.00000 0.00006 0.00001 0.00007 2.97025 D18 -0.16711 0.00000 0.00006 0.00000 0.00006 -0.16705 D19 -0.17168 0.00000 0.00006 0.00001 0.00007 -0.17161 D20 2.97421 0.00000 0.00006 0.00000 0.00006 2.97427 D21 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D22 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D23 -3.12240 0.00000 -0.00001 0.00000 -0.00001 -3.12241 D24 0.01190 0.00000 0.00000 0.00000 0.00000 0.01190 D25 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D26 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D27 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D29 -3.09926 -0.00147 0.00000 0.00000 0.00000 -3.09926 D30 -0.10791 0.00147 0.00000 0.00000 0.00000 -0.10791 D31 0.03795 -0.00147 0.00000 0.00000 0.00001 0.03795 D32 3.02930 0.00147 0.00001 0.00001 0.00001 3.02931 D33 -1.19380 0.00586 0.00000 0.00000 0.00000 -1.19380 D34 2.09475 0.00297 0.00000 0.00000 0.00000 2.09475 D35 2.09293 0.00298 0.00000 0.00000 0.00000 2.09292 D36 -0.90171 0.00009 0.00000 0.00000 -0.00001 -0.90171 D37 -3.09557 -0.00147 0.00000 0.00000 0.00000 -3.09557 D38 0.04111 -0.00147 0.00000 0.00000 0.00000 0.04110 D39 -0.10610 0.00147 0.00000 0.00000 0.00000 -0.10609 D40 3.03058 0.00147 0.00000 0.00000 0.00000 3.03057 D41 -0.16019 0.00000 -0.00002 -0.00002 -0.00004 -0.16023 D42 2.98011 0.00000 -0.00002 -0.00003 -0.00004 2.98006 D43 2.98622 0.00000 -0.00002 -0.00002 -0.00004 2.98618 D44 -0.15667 0.00000 -0.00001 -0.00003 -0.00004 -0.15671 D45 3.12932 0.00000 0.00000 0.00000 0.00000 3.12932 D46 -0.02550 0.00000 0.00000 -0.00001 -0.00001 -0.02551 D47 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01099 D48 3.11738 0.00000 0.00000 0.00000 -0.00001 3.11737 D49 -3.12990 0.00000 0.00000 0.00000 0.00000 -3.12989 D50 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D51 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D52 -3.13641 0.00000 0.00000 0.00000 0.00000 -3.13641 D53 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D54 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D55 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12381 D56 0.01088 0.00000 0.00000 0.00000 0.00000 0.01088 D57 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D58 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D59 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13202 D60 0.00375 0.00000 0.00000 0.00000 0.00000 0.00375 D61 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D62 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D63 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D64 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D65 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D66 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D67 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D68 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.024122D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.408 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4692 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3465 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4698 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3465 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0916 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4692 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.408 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4065 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3938 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0795 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7458 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1746 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2796 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.701 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8611 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8291 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3098 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.917 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8063 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2717 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4378 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5804 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9805 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4213 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3352 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2425 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.3049 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1291 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5656 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3539 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.4472 -DE/DX = 0.0004 ! ! A24 A(12,11,27) 115.6829 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.2932 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7106 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4668 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3514 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5322 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1159 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3407 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7917 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8676 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9082 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8005 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.287 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4372 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5854 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9762 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.43 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2341 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3351 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0715 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1733 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7552 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2824 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0108 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2364 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9503 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8615 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1477 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1862 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8234 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7154 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0783 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6623 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3525 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6219 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3633 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.6831 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4942 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.3324 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.4903 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.1791 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -9.5749 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.8366 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 170.4095 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2815 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8636 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.9002 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.6819 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1636 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8012 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4168 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2207 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.5745 -DE/DX = -0.0015 ! ! D30 D(3,10,11,27) -6.1828 -DE/DX = 0.0015 ! ! D31 D(28,10,11,12) 2.1741 -DE/DX = -0.0015 ! ! D32 D(28,10,11,27) 173.5659 -DE/DX = 0.0015 ! ! D33 D(10,11,12,13) -68.3999 -DE/DX = 0.0059 ! ! D34 D(10,11,12,26) 120.0202 -DE/DX = 0.003 ! ! D35 D(27,11,12,13) 119.9159 -DE/DX = 0.003 ! ! D36 D(27,11,12,26) -51.664 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.3629 -DE/DX = -0.0015 ! ! D38 D(11,12,13,25) 2.3552 -DE/DX = -0.0015 ! ! D39 D(26,12,13,14) -6.0788 -DE/DX = 0.0015 ! ! D40 D(26,12,13,25) 173.6392 -DE/DX = 0.0015 ! ! D41 D(12,13,14,15) -9.178 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.7476 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.0981 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.9763 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.297 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.4613 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.6293 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.6124 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.3299 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3673 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.5998 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.703 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.2641 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8689 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.9815 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6233 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1514 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8183 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4519 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.215 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1824 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7422 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8489 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0757 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2018 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.897 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8732 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01551429 RMS(Int)= 0.00369364 Iteration 2 RMS(Cart)= 0.00012401 RMS(Int)= 0.00369323 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00369323 Iteration 1 RMS(Cart)= 0.00783851 RMS(Int)= 0.00187690 Iteration 2 RMS(Cart)= 0.00397261 RMS(Int)= 0.00209851 Iteration 3 RMS(Cart)= 0.00201683 RMS(Int)= 0.00235087 Iteration 4 RMS(Cart)= 0.00102482 RMS(Int)= 0.00250439 Iteration 5 RMS(Cart)= 0.00052099 RMS(Int)= 0.00258769 Iteration 6 RMS(Cart)= 0.00026491 RMS(Int)= 0.00263126 Iteration 7 RMS(Cart)= 0.00013472 RMS(Int)= 0.00265372 Iteration 8 RMS(Cart)= 0.00006852 RMS(Int)= 0.00266521 Iteration 9 RMS(Cart)= 0.00003485 RMS(Int)= 0.00267108 Iteration 10 RMS(Cart)= 0.00001772 RMS(Int)= 0.00267407 Iteration 11 RMS(Cart)= 0.00000901 RMS(Int)= 0.00267559 Iteration 12 RMS(Cart)= 0.00000458 RMS(Int)= 0.00267636 Iteration 13 RMS(Cart)= 0.00000233 RMS(Int)= 0.00267675 Iteration 14 RMS(Cart)= 0.00000119 RMS(Int)= 0.00267695 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.00267706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489944 0.795127 0.037909 2 6 0 2.347174 0.908497 1.419799 3 6 0 1.365472 0.179508 2.114762 4 6 0 0.536866 -0.682743 1.371515 5 6 0 0.677977 -0.796551 -0.008277 6 6 0 1.653852 -0.057388 -0.683893 7 1 0 1.763385 -0.151124 -1.760893 8 1 0 0.027996 -1.470598 -0.560348 9 1 0 -0.215621 -1.279314 1.879508 10 6 0 1.253069 0.350977 3.569583 11 6 0 0.275248 -0.109766 4.372435 12 6 0 0.209685 0.127097 5.821602 13 6 0 1.106456 -0.342424 6.709537 14 6 0 1.086450 -0.176456 8.169181 15 6 0 0.190327 0.678791 8.838576 16 6 0 0.206182 0.786349 10.225955 17 6 0 1.120452 0.047530 10.983351 18 6 0 2.021580 -0.798459 10.336101 19 6 0 2.004146 -0.905709 8.946506 20 1 0 2.708243 -1.568337 8.448149 21 1 0 2.740202 -1.375120 10.912668 22 1 0 1.131901 0.136277 12.066270 23 1 0 -0.493903 1.454903 10.720437 24 1 0 -0.516643 1.273863 8.267489 25 1 0 1.947246 -0.916637 6.320742 26 1 0 -0.691783 0.629033 6.178120 27 1 0 -0.593562 -0.605641 3.935276 28 1 0 2.058855 0.920812 4.032078 29 1 0 3.001777 1.575574 1.976310 30 1 0 3.255705 1.371928 -0.474247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393863 0.000000 3 C 2.440644 1.406463 0.000000 4 C 2.788748 2.410724 1.408006 0.000000 5 C 2.412218 2.780793 2.435700 1.391650 0.000000 6 C 1.395288 2.416433 2.823429 2.421452 1.398267 7 H 2.158464 3.402999 3.910032 3.405723 2.160174 8 H 3.398913 3.867772 3.415832 2.147501 1.087013 9 H 3.874903 3.400848 2.164107 1.086365 2.143667 10 C 3.768269 2.475776 1.469197 2.532396 3.801136 11 C 4.950942 3.748040 2.523759 3.066312 4.452471 12 C 6.252755 4.955332 3.883201 4.534993 5.921141 13 C 6.907871 5.575439 4.631572 5.379102 6.746766 14 C 8.308511 6.951310 6.071289 6.838613 8.211101 15 C 9.096896 7.729360 6.843970 7.598083 8.982274 16 C 10.440878 9.063507 8.216061 8.981575 10.366661 17 C 11.056089 9.680271 8.872954 9.657187 11.032866 18 C 10.431282 9.084061 8.305259 9.087441 10.431272 19 C 9.082507 7.749860 6.946821 7.719009 9.053108 20 H 8.738750 7.460749 6.705951 7.455059 8.730908 21 H 11.092024 9.771589 9.039353 9.816704 11.128996 22 H 12.122699 10.743397 9.954343 10.742563 12.119031 23 H 11.111032 9.740233 8.896153 9.645432 11.024865 24 H 8.774664 7.431406 6.526563 7.245181 8.614060 25 H 6.534420 5.245027 4.385232 5.151575 6.456155 26 H 6.917598 5.652874 4.576598 5.131646 6.494616 27 H 5.163296 4.155499 2.787211 2.802977 4.147875 28 H 4.019331 2.628171 2.169427 3.459254 4.602242 29 H 2.151388 1.087751 2.155380 3.397287 3.868541 30 H 1.086919 2.151187 3.420206 3.875641 3.400605 6 7 8 9 10 6 C 0.000000 7 H 1.086606 0.000000 8 H 2.157738 2.488754 0.000000 9 H 3.399861 4.294391 2.459438 0.000000 10 C 4.291788 5.378336 4.677101 2.769703 0.000000 11 C 5.241159 6.311416 5.123021 2.797048 1.346474 12 C 6.666417 7.745038 6.581408 4.207016 2.492060 13 C 7.419144 8.498020 7.435529 5.094589 3.218946 14 C 8.872037 9.953153 8.888184 6.517029 4.632737 15 C 9.662364 10.747651 9.642925 7.240690 5.385088 16 C 11.037772 12.123871 11.021338 8.608604 6.752245 17 C 11.679901 12.761997 11.694236 9.296535 7.421160 18 C 11.051004 12.117053 11.097692 8.760723 6.906344 19 C 9.674033 10.736654 9.726486 7.416832 5.572672 20 H 9.316055 10.350158 9.399271 7.195801 5.440744 21 H 11.721638 12.769944 11.789626 9.504949 7.688425 22 H 12.762311 13.844559 12.776234 10.372552 8.500263 23 H 11.702931 12.785079 11.665635 9.258261 7.443472 24 H 9.306477 10.382560 9.260637 6.885900 5.104304 25 H 7.063235 8.119891 7.165179 4.953189 3.107668 26 H 7.284257 8.346521 7.094610 4.727217 3.265614 27 H 5.166059 6.181272 4.620078 2.196100 2.111610 28 H 4.833351 5.898717 5.561799 3.827186 1.089910 29 H 3.400021 4.299045 4.955520 4.302488 2.663858 30 H 2.157042 2.490414 4.301799 4.961789 4.626603 11 12 13 14 15 11 C 0.000000 12 C 1.469859 0.000000 13 C 2.491402 1.346506 0.000000 14 C 3.883011 2.524280 1.469185 0.000000 15 C 4.536017 3.067063 2.532780 1.408038 0.000000 16 C 5.922119 4.453420 3.801291 2.435607 1.391632 17 C 6.666582 5.242087 4.291589 2.823274 2.421504 18 C 6.252143 4.951800 3.767942 2.440677 2.788967 19 C 4.954264 3.748573 2.475311 1.406489 2.410856 20 H 4.965716 4.002004 2.662959 2.155312 3.397339 21 H 7.102941 5.880402 4.626218 3.420295 3.875857 22 H 7.745288 6.312405 5.378140 3.909881 3.405715 23 H 6.583077 5.124128 4.677483 3.415809 2.147538 24 H 4.208677 2.797318 2.770207 2.164023 1.086305 25 H 2.691192 2.087495 1.089867 2.169231 3.460006 26 H 2.177492 1.091646 2.111823 2.788413 2.803323 27 H 1.091710 2.177231 3.264333 4.575215 5.128996 28 H 2.087867 2.692918 3.109922 4.389213 5.162595 29 H 4.001969 4.967911 5.447422 6.714890 7.469884 30 H 5.879530 7.103911 7.691881 9.044999 9.828817 16 17 18 19 20 16 C 0.000000 17 C 1.398353 0.000000 18 C 2.412347 1.395228 0.000000 19 C 2.780778 2.416261 1.393838 0.000000 20 H 3.868520 3.399905 2.151414 1.087744 0.000000 21 H 3.400703 2.156970 1.086915 2.151260 2.472288 22 H 2.160164 1.086610 2.158412 3.402863 4.298996 23 H 1.087013 2.157769 3.398973 3.867760 4.955503 24 H 2.143767 3.399982 3.875082 3.400878 4.302397 25 H 4.602407 4.832507 4.017786 2.626403 2.351529 26 H 4.149224 5.168422 5.166129 4.157815 4.641297 27 H 6.492293 7.282845 6.917132 5.652482 5.674039 28 H 6.466420 7.068480 6.534370 5.243164 5.110699 29 H 8.746135 9.327438 8.745453 7.465632 7.201044 30 H 11.141670 11.729871 11.094921 9.772646 9.410314 21 22 23 24 25 21 H 0.000000 22 H 2.490331 0.000000 23 H 4.301793 2.488631 0.000000 24 H 4.961968 4.294478 2.459725 0.000000 25 H 4.682390 5.897839 5.562439 3.828689 0.000000 26 H 6.181513 6.183765 4.621023 2.193614 3.061684 27 H 7.771106 8.345103 7.091839 4.722978 3.498981 28 H 7.285469 8.125453 7.178855 4.969561 2.937117 29 H 9.414538 10.362206 9.417755 7.214516 5.118324 30 H 11.724925 12.778965 11.806243 9.521458 7.288448 26 27 28 29 30 26 H 0.000000 27 H 2.562112 0.000000 28 H 3.500949 3.061821 0.000000 29 H 5.673935 4.639150 2.354570 0.000000 30 H 7.771006 6.178311 4.684327 2.472080 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3402135 0.1481460 0.1460604 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.9116999530 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001784 -0.002813 -0.000078 Rot= 1.000000 0.000145 0.000000 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106408270 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018892 -0.000007332 0.000010625 2 6 0.000015555 0.000022201 -0.000029161 3 6 -0.000064576 0.000098822 0.000099058 4 6 -0.000019349 -0.000038649 -0.000026570 5 6 0.000000742 -0.000008298 0.000009219 6 6 -0.000008906 -0.000005359 0.000014244 7 1 -0.000006430 0.000002179 0.000000352 8 1 0.000007478 0.000007383 0.000000963 9 1 0.000011991 0.000026188 -0.000004843 10 6 0.002896809 -0.004415233 0.000713062 11 6 -0.002488919 0.007116934 -0.000529881 12 6 -0.002576323 -0.007099256 0.000297832 13 6 0.002977972 0.004395567 -0.000439760 14 6 -0.000040050 -0.000103578 -0.000118896 15 6 -0.000004262 0.000029836 0.000022969 16 6 0.000015544 0.000001618 -0.000009583 17 6 -0.000023282 0.000020612 -0.000003808 18 6 0.000021495 0.000010085 -0.000010939 19 6 0.000009071 -0.000015545 0.000027823 20 1 -0.000016619 0.000000384 0.000002145 21 1 -0.000007801 0.000013616 -0.000007564 22 1 -0.000001550 -0.000001508 -0.000002432 23 1 0.000010043 -0.000007357 -0.000002140 24 1 0.000000515 -0.000029888 0.000016706 25 1 -0.000134304 -0.000156820 -0.000012903 26 1 -0.000221487 -0.000803033 0.000278124 27 1 -0.000188346 0.000803925 -0.000297506 28 1 -0.000148434 0.000151397 0.000003233 29 1 -0.000018661 -0.000000473 -0.000002382 30 1 -0.000016807 -0.000008418 0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007116934 RMS 0.001385326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055317 RMS 0.000605738 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.00223 0.01163 0.01727 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02103 Eigenvalues --- 0.02148 0.02159 0.02173 0.02233 0.02338 Eigenvalues --- 0.02373 0.02486 0.02535 0.02575 0.02607 Eigenvalues --- 0.02660 0.02723 0.02772 0.02856 0.02924 Eigenvalues --- 0.03025 0.11157 0.11941 0.12011 0.12354 Eigenvalues --- 0.12865 0.13296 0.13570 0.13845 0.14593 Eigenvalues --- 0.14721 0.15391 0.15752 0.15809 0.15920 Eigenvalues --- 0.16018 0.16657 0.18951 0.20594 0.20846 Eigenvalues --- 0.21897 0.22080 0.22237 0.22754 0.23061 Eigenvalues --- 0.23965 0.25860 0.32848 0.33844 0.34054 Eigenvalues --- 0.34791 0.34861 0.34994 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35203 0.35217 0.35231 Eigenvalues --- 0.35324 0.35373 0.35427 0.35744 0.36904 Eigenvalues --- 0.38600 0.41856 0.42125 0.42317 0.43096 Eigenvalues --- 0.44896 0.45622 0.46518 0.47779 0.48806 Eigenvalues --- 0.48985 0.57814 0.602491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.29782671D-05 EMin= 1.56650100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01113361 RMS(Int)= 0.00008275 Iteration 2 RMS(Cart)= 0.00028148 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002537 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000226 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63402 -0.00002 0.00000 -0.00011 -0.00011 2.63391 R2 2.63671 0.00000 0.00000 0.00007 0.00007 2.63678 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.65783 0.00001 0.00000 0.00017 0.00017 2.65800 R5 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66075 0.00002 0.00000 0.00018 0.00018 2.66093 R7 2.77638 -0.00009 0.00000 -0.00088 -0.00088 2.77550 R8 2.62984 -0.00002 0.00000 -0.00005 -0.00005 2.62979 R9 2.05293 -0.00003 0.00000 -0.00005 -0.00005 2.05289 R10 2.64234 -0.00001 0.00000 -0.00004 -0.00004 2.64230 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54447 0.00005 0.00000 0.00121 0.00121 2.54568 R14 2.05963 -0.00003 0.00000 -0.00008 -0.00008 2.05955 R15 2.77763 -0.00057 0.00000 -0.00379 -0.00379 2.77384 R16 2.06303 -0.00010 0.00000 -0.00036 -0.00036 2.06268 R17 2.54453 0.00006 0.00000 0.00121 0.00121 2.54574 R18 2.06291 -0.00010 0.00000 -0.00035 -0.00035 2.06256 R19 2.77636 -0.00010 0.00000 -0.00091 -0.00091 2.77544 R20 2.05955 -0.00002 0.00000 -0.00005 -0.00005 2.05950 R21 2.66081 0.00002 0.00000 0.00019 0.00019 2.66099 R22 2.65788 0.00001 0.00000 0.00017 0.00017 2.65805 R23 2.62980 -0.00003 0.00000 -0.00006 -0.00006 2.62974 R24 2.05282 -0.00002 0.00000 -0.00005 -0.00005 2.05277 R25 2.64250 -0.00003 0.00000 -0.00007 -0.00007 2.64244 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63660 0.00001 0.00000 0.00009 0.00009 2.63669 R28 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63397 -0.00001 0.00000 -0.00011 -0.00011 2.63387 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09577 0.00000 0.00000 0.00005 0.00005 2.09582 A2 2.08996 0.00000 0.00000 0.00003 0.00003 2.08998 A3 2.09746 -0.00001 0.00000 -0.00008 -0.00008 2.09738 A4 2.11673 -0.00001 0.00000 -0.00009 -0.00009 2.11664 A5 2.08916 0.00001 0.00000 0.00013 0.00013 2.08929 A6 2.07729 0.00000 0.00000 -0.00004 -0.00004 2.07725 A7 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 A8 2.07396 0.00001 0.00000 0.00048 0.00048 2.07443 A9 2.15215 -0.00001 0.00000 -0.00048 -0.00048 2.15167 A10 2.11038 0.00000 0.00000 0.00000 0.00000 2.11039 A11 2.09103 -0.00001 0.00000 -0.00030 -0.00030 2.09073 A12 2.08168 0.00001 0.00000 0.00029 0.00029 2.08197 A13 2.10203 0.00000 0.00000 -0.00004 -0.00004 2.10199 A14 2.08706 0.00001 0.00000 0.00007 0.00007 2.08712 A15 2.09407 0.00000 0.00000 -0.00003 -0.00003 2.09404 A16 2.08431 0.00001 0.00000 0.00007 0.00007 2.08438 A17 2.10023 0.00000 0.00000 -0.00005 -0.00005 2.10018 A18 2.09863 -0.00001 0.00000 -0.00002 -0.00002 2.09861 A19 2.22188 0.00002 0.00000 -0.00062 -0.00062 2.22126 A20 2.00937 0.00004 0.00000 0.00082 0.00082 2.01019 A21 2.05193 -0.00006 0.00000 -0.00021 -0.00021 2.05172 A22 2.17137 -0.00019 0.00000 -0.00070 -0.00082 2.17055 A23 2.08817 0.00010 0.00000 -0.00340 -0.00351 2.08465 A24 2.01806 0.00029 0.00000 0.00123 0.00111 2.01916 A25 2.17033 -0.00015 0.00000 -0.00052 -0.00064 2.16968 A26 2.01852 0.00027 0.00000 0.00113 0.00101 2.01953 A27 2.08856 0.00009 0.00000 -0.00350 -0.00361 2.08495 A28 2.22269 -0.00001 0.00000 -0.00080 -0.00080 2.22189 A29 2.05134 -0.00004 0.00000 -0.00008 -0.00008 2.05126 A30 2.00914 0.00005 0.00000 0.00087 0.00087 2.01002 A31 2.15269 -0.00002 0.00000 -0.00056 -0.00056 2.15212 A32 2.07330 0.00004 0.00000 0.00060 0.00060 2.07390 A33 2.05719 -0.00002 0.00000 -0.00003 -0.00003 2.05716 A34 2.11023 0.00001 0.00000 0.00004 0.00004 2.11027 A35 2.09093 0.00000 0.00000 -0.00029 -0.00029 2.09064 A36 2.08195 -0.00001 0.00000 0.00024 0.00024 2.08219 A37 2.10202 0.00000 0.00000 -0.00004 -0.00004 2.10199 A38 2.08714 0.00000 0.00000 0.00004 0.00004 2.08718 A39 2.09400 0.00000 0.00000 -0.00001 -0.00001 2.09399 A40 2.08446 0.00000 0.00000 0.00003 0.00003 2.08449 A41 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A42 2.10023 0.00000 0.00000 -0.00004 -0.00004 2.10019 A43 2.09563 0.00001 0.00000 0.00009 0.00009 2.09571 A44 2.09744 -0.00001 0.00000 -0.00008 -0.00008 2.09736 A45 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09011 A46 2.11677 -0.00001 0.00000 -0.00009 -0.00009 2.11668 A47 2.07715 0.00000 0.00000 -0.00004 -0.00004 2.07711 A48 2.08925 0.00001 0.00000 0.00013 0.00013 2.08938 D1 -0.00412 0.00001 0.00000 -0.00009 -0.00009 -0.00421 D2 -3.14073 0.00000 0.00000 0.00018 0.00018 -3.14055 D3 3.13918 0.00000 0.00000 -0.00012 -0.00012 3.13906 D4 0.00258 0.00000 0.00000 0.00014 0.00014 0.00272 D5 -0.00325 0.00000 0.00000 -0.00018 -0.00018 -0.00343 D6 -3.13851 -0.00001 0.00000 0.00004 0.00004 -3.13847 D7 3.13663 0.00000 0.00000 -0.00015 -0.00015 3.13648 D8 0.00136 0.00000 0.00000 0.00007 0.00007 0.00144 D9 0.01155 -0.00001 0.00000 0.00044 0.00044 0.01200 D10 -3.13030 -0.00001 0.00000 0.00047 0.00047 -3.12983 D11 -3.13500 0.00000 0.00000 0.00018 0.00018 -3.13481 D12 0.00634 -0.00001 0.00000 0.00021 0.00021 0.00655 D13 -0.01192 0.00000 0.00000 -0.00055 -0.00055 -0.01246 D14 3.11532 0.00001 0.00000 -0.00111 -0.00111 3.11422 D15 3.12995 0.00001 0.00000 -0.00058 -0.00058 3.12937 D16 -0.02600 0.00001 0.00000 -0.00114 -0.00114 -0.02714 D17 2.97025 -0.00007 0.00000 -0.00822 -0.00822 2.96203 D18 -0.16705 0.00007 0.00000 -0.00586 -0.00586 -0.17291 D19 -0.17161 -0.00007 0.00000 -0.00819 -0.00820 -0.17981 D20 2.97427 0.00007 0.00000 -0.00583 -0.00583 2.96844 D21 0.00491 0.00000 0.00000 0.00029 0.00029 0.00520 D22 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D23 -3.12241 0.00000 0.00000 0.00086 0.00086 -3.12155 D24 0.01190 0.00000 0.00000 0.00054 0.00054 0.01244 D25 0.00286 0.00000 0.00000 0.00008 0.00008 0.00293 D26 3.13812 0.00000 0.00000 -0.00014 -0.00014 3.13798 D27 -3.13142 0.00000 0.00000 0.00040 0.00040 -3.13102 D28 0.00385 0.00000 0.00000 0.00018 0.00018 0.00403 D29 -3.11511 -0.00108 0.00000 0.01147 0.01144 -3.10367 D30 -0.09205 0.00112 0.00000 -0.01875 -0.01872 -0.11077 D31 0.02210 -0.00122 0.00000 0.00905 0.00902 0.03113 D32 3.04516 0.00098 0.00000 -0.02116 -0.02113 3.02403 D33 -1.13097 0.00506 0.00000 0.00000 0.00000 -1.13098 D34 2.12668 0.00293 0.00000 0.02915 0.02916 2.15584 D35 2.12486 0.00294 0.00000 0.02940 0.02942 2.15427 D36 -0.90067 0.00082 0.00000 0.05855 0.05858 -0.84210 D37 -3.11141 -0.00110 0.00000 0.01087 0.01084 -3.10058 D38 0.02526 -0.00123 0.00000 0.00820 0.00817 0.03343 D39 -0.09024 0.00111 0.00000 -0.01908 -0.01905 -0.10930 D40 3.04642 0.00098 0.00000 -0.02174 -0.02171 3.02471 D41 -0.16023 -0.00007 0.00000 -0.01282 -0.01282 -0.17306 D42 2.98006 -0.00006 0.00000 -0.01263 -0.01263 2.96744 D43 2.98618 0.00006 0.00000 -0.01022 -0.01021 2.97597 D44 -0.15671 0.00007 0.00000 -0.01002 -0.01002 -0.16672 D45 3.12932 0.00002 0.00000 -0.00061 -0.00061 3.12871 D46 -0.02551 0.00002 0.00000 -0.00150 -0.00150 -0.02701 D47 -0.01099 0.00001 0.00000 -0.00080 -0.00080 -0.01179 D48 3.11737 0.00001 0.00000 -0.00170 -0.00170 3.11567 D49 -3.12989 -0.00002 0.00000 0.00053 0.00053 -3.12936 D50 0.00641 -0.00002 0.00000 0.00011 0.00011 0.00652 D51 0.01047 -0.00001 0.00000 0.00072 0.00072 0.01119 D52 -3.13641 -0.00001 0.00000 0.00030 0.00030 -3.13611 D53 0.00461 0.00000 0.00000 0.00038 0.00038 0.00499 D54 3.13931 0.00000 0.00000 -0.00013 -0.00013 3.13918 D55 -3.12381 -0.00001 0.00000 0.00127 0.00127 -3.12254 D56 0.01088 0.00000 0.00000 0.00077 0.00077 0.01165 D57 0.00264 0.00000 0.00000 0.00016 0.00016 0.00280 D58 3.13842 0.00000 0.00000 -0.00026 -0.00026 3.13817 D59 -3.13202 0.00000 0.00000 0.00066 0.00066 -3.13136 D60 0.00375 0.00000 0.00000 0.00025 0.00025 0.00400 D61 -0.00318 0.00000 0.00000 -0.00024 -0.00024 -0.00343 D62 3.13709 0.00000 0.00000 -0.00030 -0.00030 3.13679 D63 -3.13896 0.00000 0.00000 0.00017 0.00017 -3.13878 D64 0.00132 0.00000 0.00000 0.00012 0.00012 0.00144 D65 -0.00352 0.00001 0.00000 -0.00021 -0.00021 -0.00373 D66 -3.13979 0.00000 0.00000 0.00022 0.00022 -3.13957 D67 3.13938 0.00000 0.00000 -0.00015 -0.00015 3.13923 D68 0.00311 0.00000 0.00000 0.00027 0.00027 0.00338 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.045819 0.001800 NO RMS Displacement 0.010966 0.001200 NO Predicted change in Energy=-4.721018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481654 0.799793 0.033156 2 6 0 2.346146 0.909258 1.416035 3 6 0 1.370119 0.175758 2.114420 4 6 0 0.540136 -0.687270 1.373430 5 6 0 0.674000 -0.797022 -0.007385 6 6 0 1.643998 -0.053218 -0.686314 7 1 0 1.747994 -0.143873 -1.764124 8 1 0 0.023203 -1.471702 -0.557691 9 1 0 -0.207162 -1.287831 1.884320 10 6 0 1.264226 0.343074 3.569741 11 6 0 0.286283 -0.115771 4.374605 12 6 0 0.220570 0.128211 5.820547 13 6 0 1.119064 -0.335804 6.710603 14 6 0 1.092083 -0.172916 8.169994 15 6 0 0.195480 0.684725 8.835881 16 6 0 0.203380 0.789284 10.223525 17 6 0 1.110232 0.045363 10.984768 18 6 0 2.012160 -0.802587 10.341103 19 6 0 2.002707 -0.906974 8.951268 20 1 0 2.707187 -1.571257 8.455703 21 1 0 2.725227 -1.382966 10.920787 22 1 0 1.115688 0.131919 12.067904 23 1 0 -0.496771 1.459802 10.715212 24 1 0 -0.504830 1.284478 8.261544 25 1 0 1.964623 -0.903901 6.323250 26 1 0 -0.693476 0.604787 6.179274 27 1 0 -0.593045 -0.589323 3.934210 28 1 0 2.073091 0.909122 4.031412 29 1 0 3.001755 1.576820 1.970744 30 1 0 3.242954 1.380021 -0.481725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393808 0.000000 3 C 2.440613 1.406554 0.000000 4 C 2.788761 2.410890 1.408104 0.000000 5 C 2.412276 2.780933 2.435763 1.391623 0.000000 6 C 1.395326 2.416453 2.823394 2.421380 1.398244 7 H 2.158467 3.402982 3.909995 3.405649 2.160139 8 H 3.398937 3.867898 3.415917 2.147506 1.086999 9 H 3.874883 3.400863 2.163990 1.086341 2.143802 10 C 3.768045 2.475796 1.468730 2.531738 3.800528 11 C 4.950363 3.747913 2.523514 3.065633 4.451546 12 C 6.249593 4.952558 3.880605 4.532547 5.918314 13 C 6.909018 5.575693 4.631373 5.379972 6.748493 14 C 8.311751 6.954117 6.071973 6.838311 8.211810 15 C 9.095483 7.728512 6.842285 7.595350 8.979304 16 C 10.441947 9.065192 8.215550 8.978741 10.363848 17 C 11.062900 9.686818 8.875112 9.656064 11.033011 18 C 10.442309 9.093888 8.309494 9.088417 10.434649 19 C 9.092589 7.758633 6.950897 7.720817 9.057318 20 H 8.752831 7.472632 6.712055 7.458964 8.738258 21 H 11.106947 9.784595 9.045332 9.818892 11.134442 22 H 12.130420 10.750842 9.956832 10.741234 12.119019 23 H 11.109138 9.739608 8.894249 9.641265 11.019893 24 H 8.767004 7.424947 6.521642 7.240570 8.607988 25 H 6.537215 5.245366 4.385584 5.155270 6.461739 26 H 6.920566 5.658661 4.578812 5.127118 6.489206 27 H 5.157678 4.150397 2.784061 2.802015 4.145445 28 H 4.020563 2.629592 2.169528 3.458799 4.602202 29 H 2.151400 1.087733 2.155424 3.397419 3.868664 30 H 1.086897 2.151134 3.420195 3.875631 3.400594 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157688 2.488677 0.000000 9 H 3.399886 4.294464 2.459735 0.000000 10 C 4.291303 5.377850 4.676457 2.768659 0.000000 11 C 5.240249 6.310418 5.122041 2.796199 1.347114 12 C 6.663205 7.741724 6.578799 4.204998 2.490283 13 C 7.420902 8.500199 7.437693 5.094922 3.216669 14 C 8.874297 9.955791 8.888298 6.514658 4.632301 15 C 9.659968 10.745091 9.639454 7.237216 5.384345 16 C 11.036746 12.122720 11.017220 8.603795 6.752580 17 C 11.683697 12.766236 11.692369 9.291452 7.422598 18 C 11.058980 12.126014 11.098981 8.756599 6.908204 19 C 9.681971 10.745549 9.729217 7.414198 5.573940 20 H 9.327985 10.363510 9.405050 7.194222 5.442373 21 H 11.732949 12.782695 11.792552 9.500826 7.691009 22 H 12.766498 13.849219 12.773832 10.366822 8.502084 23 H 11.699014 12.780633 11.659436 9.253000 7.443517 24 H 9.298981 10.374460 9.254958 6.882903 5.101844 25 H 7.068271 8.125896 7.172089 4.956627 3.102791 26 H 7.282379 8.343790 7.086052 4.718594 3.272728 27 H 5.161494 6.176561 4.619041 2.199743 2.109895 28 H 4.833959 5.899384 5.561496 3.825724 1.089869 29 H 3.400071 4.299062 4.955627 4.302422 2.664194 30 H 2.157010 2.490322 4.301731 4.961744 4.626554 11 12 13 14 15 11 C 0.000000 12 C 1.467853 0.000000 13 C 2.489744 1.347146 0.000000 14 C 3.880407 2.523909 1.468702 0.000000 15 C 4.533434 3.066363 2.532054 1.408137 0.000000 16 C 5.919110 4.452362 3.800647 2.435695 1.391599 17 C 6.663266 5.240949 4.291137 2.823283 2.421419 18 C 6.248958 4.950920 3.767763 2.440644 2.788927 19 C 4.951561 3.748205 2.475407 1.406580 2.410994 20 H 4.963324 4.001938 2.663429 2.155354 3.397450 21 H 7.099770 5.879576 4.626225 3.420269 3.875796 22 H 7.741842 6.311159 5.377681 3.909883 3.405635 23 H 6.580190 5.123032 4.676753 3.415898 2.147520 24 H 4.206524 2.796716 2.769072 2.163910 1.086278 25 H 2.689831 2.087987 1.089838 2.169362 3.459323 26 H 2.176226 1.091461 2.110053 2.784961 2.802534 27 H 1.091521 2.176026 3.271689 4.577654 5.125558 28 H 2.088270 2.691219 3.104524 4.388741 5.163206 29 H 4.002149 4.965324 5.446918 6.718566 7.470015 30 H 5.879051 7.100737 7.693149 9.049316 9.827936 16 17 18 19 20 16 C 0.000000 17 C 1.398317 0.000000 18 C 2.412377 1.395277 0.000000 19 C 2.780918 2.416315 1.393782 0.000000 20 H 3.868643 3.399984 2.151430 1.087726 0.000000 21 H 3.400670 2.156948 1.086894 2.151188 2.472330 22 H 2.160132 1.086603 2.158426 3.402870 4.299032 23 H 1.086997 2.157721 3.398985 3.867883 4.955608 24 H 2.143862 3.399968 3.875002 3.400871 4.302322 25 H 4.602282 4.833305 4.019411 2.628296 2.354596 26 H 4.146608 5.163244 5.159650 4.151961 4.634847 27 H 6.487706 7.281095 6.919599 5.657712 5.683276 28 H 6.469346 7.072647 6.538032 5.244820 5.111625 29 H 8.749829 9.336801 8.758070 7.476299 7.214697 30 H 11.144073 11.739262 11.109106 9.785189 9.427339 21 22 23 24 25 21 H 0.000000 22 H 2.490255 0.000000 23 H 4.301728 2.488589 0.000000 24 H 4.961864 4.294514 2.459938 0.000000 25 H 4.684588 5.898700 5.561914 3.826772 0.000000 26 H 6.174191 6.178402 4.620009 2.198503 3.059797 27 H 7.775156 8.342478 7.084502 4.716431 3.513992 28 H 7.289886 8.130552 7.181965 4.967955 2.924267 29 H 9.430805 10.372928 9.419082 7.208035 5.116046 30 H 11.743910 12.789692 11.805224 9.513136 7.290961 26 27 28 29 30 26 H 0.000000 27 H 2.544856 0.000000 28 H 3.515654 3.059913 0.000000 29 H 5.684303 4.633569 2.356818 0.000000 30 H 7.775948 6.172009 4.686015 2.472147 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3499482 0.1480475 0.1460304 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.9625515754 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001282 -0.001020 0.000110 Rot= 1.000000 0.000052 -0.000011 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.106454172 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000702 0.000001792 0.000004500 2 6 0.000003162 0.000003005 -0.000007791 3 6 -0.000002197 0.000001863 0.000026313 4 6 -0.000004222 -0.000005762 -0.000007047 5 6 -0.000006905 -0.000004523 0.000006286 6 6 0.000001851 0.000002240 -0.000002439 7 1 -0.000002360 -0.000001215 -0.000000455 8 1 0.000000407 -0.000001451 -0.000000073 9 1 0.000002830 -0.000002501 0.000000622 10 6 0.002953444 -0.004665399 0.000870477 11 6 -0.002944334 0.009480947 -0.001655113 12 6 -0.003115902 -0.009460773 0.001379223 13 6 0.003040697 0.004643012 -0.000606892 14 6 0.000004603 0.000004047 -0.000007601 15 6 0.000001129 -0.000003077 -0.000010488 16 6 0.000001829 -0.000002578 0.000005164 17 6 -0.000002794 0.000005494 0.000001070 18 6 0.000007535 0.000000132 -0.000002819 19 6 0.000003037 0.000002407 0.000000275 20 1 0.000002039 0.000001892 0.000001412 21 1 0.000002127 0.000002634 -0.000000618 22 1 0.000001689 0.000001093 0.000001537 23 1 0.000001660 -0.000000125 0.000001500 24 1 -0.000001273 -0.000003885 -0.000002549 25 1 0.000002111 -0.000008333 0.000004097 26 1 0.000025533 0.000008734 0.000047728 27 1 0.000033041 -0.000007647 -0.000038653 28 1 -0.000001451 0.000006553 -0.000005442 29 1 -0.000002535 0.000000419 -0.000000535 30 1 -0.000004049 0.000001005 -0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480947 RMS 0.001715419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005776722 RMS 0.000679110 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-05 DEPred=-4.72D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 1.1345D+00 2.6790D-01 Trust test= 9.72D-01 RLast= 8.93D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00224 0.01203 0.01727 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02109 Eigenvalues --- 0.02148 0.02159 0.02174 0.02233 0.02337 Eigenvalues --- 0.02373 0.02487 0.02535 0.02575 0.02608 Eigenvalues --- 0.02660 0.02725 0.02774 0.02860 0.02925 Eigenvalues --- 0.03022 0.11104 0.11941 0.12000 0.12348 Eigenvalues --- 0.12863 0.13293 0.13567 0.13845 0.14592 Eigenvalues --- 0.14722 0.15390 0.15750 0.15809 0.15920 Eigenvalues --- 0.16017 0.16653 0.18950 0.20593 0.20846 Eigenvalues --- 0.21897 0.22080 0.22237 0.22754 0.23060 Eigenvalues --- 0.23965 0.25859 0.32849 0.33832 0.34042 Eigenvalues --- 0.34792 0.34860 0.34994 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35203 0.35217 0.35231 Eigenvalues --- 0.35324 0.35371 0.35423 0.35739 0.36904 Eigenvalues --- 0.38600 0.41856 0.42125 0.42318 0.43096 Eigenvalues --- 0.44896 0.45622 0.46518 0.47779 0.48806 Eigenvalues --- 0.48985 0.57813 0.602571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05494787D-07 EMin= 1.57145469D-03 Quartic linear search produced a step of -0.02014. Iteration 1 RMS(Cart)= 0.00125803 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 0.00000 0.00000 -0.00001 -0.00001 2.63390 R2 2.63678 0.00000 0.00000 0.00000 0.00000 2.63679 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65800 0.00001 0.00000 0.00002 0.00002 2.65802 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66093 0.00001 0.00000 0.00002 0.00001 2.66094 R7 2.77550 -0.00002 0.00002 -0.00007 -0.00006 2.77544 R8 2.62979 0.00000 0.00000 -0.00001 0.00000 2.62978 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.64230 0.00001 0.00000 0.00001 0.00001 2.64231 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54568 0.00003 -0.00002 0.00009 0.00007 2.54574 R14 2.05955 0.00000 0.00000 0.00000 0.00000 2.05956 R15 2.77384 0.00000 0.00008 -0.00014 -0.00006 2.77378 R16 2.06268 -0.00001 0.00001 -0.00003 -0.00002 2.06265 R17 2.54574 0.00003 -0.00002 0.00009 0.00007 2.54580 R18 2.06256 0.00000 0.00001 -0.00002 -0.00001 2.06255 R19 2.77544 -0.00001 0.00002 -0.00005 -0.00003 2.77542 R20 2.05950 0.00000 0.00000 0.00001 0.00001 2.05951 R21 2.66099 -0.00001 0.00000 0.00000 0.00000 2.66099 R22 2.65805 0.00000 0.00000 0.00001 0.00001 2.65806 R23 2.62974 0.00001 0.00000 0.00000 0.00000 2.62975 R24 2.05277 0.00000 0.00000 -0.00001 0.00000 2.05276 R25 2.64244 0.00000 0.00000 0.00000 0.00000 2.64243 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63669 0.00001 0.00000 0.00001 0.00000 2.63669 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63387 0.00000 0.00000 0.00000 0.00000 2.63386 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A2 2.08998 0.00000 0.00000 0.00001 0.00001 2.08999 A3 2.09738 0.00000 0.00000 -0.00001 -0.00001 2.09737 A4 2.11664 0.00000 0.00000 -0.00001 0.00000 2.11663 A5 2.08929 0.00000 0.00000 0.00001 0.00001 2.08929 A6 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A7 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 A8 2.07443 0.00000 -0.00001 0.00001 0.00000 2.07443 A9 2.15167 0.00000 0.00001 -0.00001 0.00000 2.15167 A10 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A11 2.09073 0.00000 0.00001 -0.00003 -0.00003 2.09070 A12 2.08197 0.00000 -0.00001 0.00003 0.00002 2.08200 A13 2.10199 0.00000 0.00000 -0.00001 -0.00001 2.10198 A14 2.08712 0.00000 0.00000 0.00002 0.00002 2.08714 A15 2.09404 0.00000 0.00000 -0.00001 -0.00001 2.09403 A16 2.08438 0.00000 0.00000 0.00001 0.00001 2.08439 A17 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A18 2.09861 0.00000 0.00000 -0.00001 -0.00001 2.09860 A19 2.22126 0.00001 0.00001 -0.00005 -0.00004 2.22123 A20 2.01019 -0.00001 -0.00002 -0.00001 -0.00003 2.01016 A21 2.05172 0.00000 0.00000 0.00006 0.00006 2.05178 A22 2.17055 0.00010 0.00002 -0.00010 -0.00008 2.17047 A23 2.08465 0.00030 0.00007 -0.00053 -0.00045 2.08420 A24 2.01916 -0.00005 -0.00002 0.00064 0.00062 2.01979 A25 2.16968 0.00011 0.00001 -0.00007 -0.00005 2.16963 A26 2.01953 -0.00005 -0.00002 0.00056 0.00054 2.02008 A27 2.08495 0.00030 0.00007 -0.00045 -0.00037 2.08458 A28 2.22189 -0.00001 0.00002 0.00005 0.00007 2.22196 A29 2.05126 0.00001 0.00000 0.00003 0.00003 2.05129 A30 2.01002 0.00000 -0.00002 -0.00008 -0.00010 2.00992 A31 2.15212 -0.00001 0.00001 0.00005 0.00006 2.15218 A32 2.07390 0.00001 -0.00001 -0.00002 -0.00003 2.07387 A33 2.05716 0.00000 0.00000 -0.00003 -0.00003 2.05713 A34 2.11027 0.00000 0.00000 0.00001 0.00001 2.11028 A35 2.09064 0.00000 0.00001 0.00004 0.00004 2.09068 A36 2.08219 0.00000 0.00000 -0.00005 -0.00005 2.08214 A37 2.10199 0.00000 0.00000 0.00001 0.00001 2.10200 A38 2.08718 0.00000 0.00000 0.00001 0.00001 2.08719 A39 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A40 2.08449 0.00000 0.00000 -0.00001 -0.00001 2.08448 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A42 2.10019 0.00000 0.00000 0.00001 0.00001 2.10020 A43 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A44 2.09736 0.00000 0.00000 0.00000 0.00001 2.09736 A45 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11668 0.00000 0.00000 0.00002 0.00002 2.11671 A47 2.07711 0.00000 0.00000 -0.00001 0.00000 2.07710 A48 2.08938 0.00000 0.00000 -0.00002 -0.00002 2.08936 D1 -0.00421 0.00000 0.00000 -0.00005 -0.00005 -0.00426 D2 -3.14055 0.00000 0.00000 0.00002 0.00001 -3.14054 D3 3.13906 0.00000 0.00000 -0.00006 -0.00006 3.13900 D4 0.00272 0.00000 0.00000 0.00001 0.00000 0.00272 D5 -0.00343 0.00000 0.00000 -0.00004 -0.00003 -0.00346 D6 -3.13847 0.00000 0.00000 0.00002 0.00002 -3.13845 D7 3.13648 0.00000 0.00000 -0.00003 -0.00002 3.13646 D8 0.00144 0.00000 0.00000 0.00003 0.00003 0.00147 D9 0.01200 0.00000 -0.00001 0.00014 0.00013 0.01212 D10 -3.12983 0.00000 -0.00001 0.00010 0.00009 -3.12974 D11 -3.13481 0.00000 0.00000 0.00007 0.00007 -3.13475 D12 0.00655 0.00000 0.00000 0.00003 0.00003 0.00658 D13 -0.01246 0.00000 0.00001 -0.00014 -0.00013 -0.01259 D14 3.11422 0.00000 0.00002 -0.00026 -0.00024 3.11398 D15 3.12937 0.00000 0.00001 -0.00010 -0.00009 3.12928 D16 -0.02714 0.00000 0.00002 -0.00022 -0.00020 -0.02734 D17 2.96203 0.00000 0.00017 -0.00159 -0.00142 2.96061 D18 -0.17291 0.00000 0.00012 -0.00124 -0.00112 -0.17403 D19 -0.17981 0.00000 0.00017 -0.00163 -0.00146 -0.18127 D20 2.96844 0.00000 0.00012 -0.00128 -0.00116 2.96728 D21 0.00520 0.00000 -0.00001 0.00006 0.00006 0.00526 D22 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D23 -3.12155 0.00000 -0.00002 0.00018 0.00016 -3.12138 D24 0.01244 0.00000 -0.00001 0.00012 0.00011 0.01254 D25 0.00293 0.00000 0.00000 0.00003 0.00003 0.00296 D26 3.13798 0.00000 0.00000 -0.00003 -0.00003 3.13796 D27 -3.13102 0.00000 -0.00001 0.00009 0.00008 -3.13094 D28 0.00403 0.00000 0.00000 0.00003 0.00003 0.00406 D29 -3.10367 -0.00146 -0.00023 -0.00024 -0.00047 -3.10414 D30 -0.11077 0.00146 0.00038 -0.00001 0.00037 -0.11040 D31 0.03113 -0.00147 -0.00018 -0.00060 -0.00078 0.03035 D32 3.02403 0.00146 0.00043 -0.00036 0.00006 3.02409 D33 -1.13098 0.00578 0.00000 0.00000 0.00000 -1.13097 D34 2.15584 0.00293 -0.00059 -0.00034 -0.00093 2.15491 D35 2.15427 0.00293 -0.00059 -0.00014 -0.00073 2.15354 D36 -0.84210 0.00008 -0.00118 -0.00048 -0.00166 -0.84376 D37 -3.10058 -0.00146 -0.00022 -0.00030 -0.00052 -3.10110 D38 0.03343 -0.00146 -0.00016 -0.00026 -0.00042 0.03301 D39 -0.10930 0.00146 0.00038 0.00013 0.00051 -0.10878 D40 3.02471 0.00146 0.00044 0.00018 0.00062 3.02533 D41 -0.17306 0.00000 0.00026 0.00242 0.00268 -0.17037 D42 2.96744 0.00000 0.00025 0.00239 0.00265 2.97008 D43 2.97597 0.00000 0.00021 0.00237 0.00258 2.97855 D44 -0.16672 0.00000 0.00020 0.00234 0.00255 -0.16418 D45 3.12871 0.00000 0.00001 0.00014 0.00015 3.12886 D46 -0.02701 0.00000 0.00003 0.00032 0.00035 -0.02666 D47 -0.01179 0.00000 0.00002 0.00017 0.00018 -0.01161 D48 3.11567 0.00000 0.00003 0.00035 0.00039 3.11606 D49 -3.12936 0.00000 -0.00001 -0.00016 -0.00017 -3.12953 D50 0.00652 0.00000 0.00000 -0.00009 -0.00009 0.00643 D51 0.01119 0.00000 -0.00001 -0.00019 -0.00020 0.01099 D52 -3.13611 0.00000 -0.00001 -0.00012 -0.00013 -3.13624 D53 0.00499 0.00000 -0.00001 -0.00005 -0.00005 0.00493 D54 3.13918 0.00000 0.00000 0.00001 0.00002 3.13920 D55 -3.12254 0.00000 -0.00003 -0.00023 -0.00026 -3.12280 D56 0.01165 0.00000 -0.00002 -0.00017 -0.00019 0.01147 D57 0.00280 0.00000 0.00000 -0.00006 -0.00006 0.00274 D58 3.13817 0.00000 0.00001 0.00004 0.00004 3.13821 D59 -3.13136 0.00000 -0.00001 -0.00012 -0.00013 -3.13149 D60 0.00400 0.00000 -0.00001 -0.00002 -0.00003 0.00397 D61 -0.00343 0.00000 0.00000 0.00003 0.00004 -0.00339 D62 3.13679 0.00000 0.00001 0.00007 0.00008 3.13687 D63 -3.13878 0.00000 0.00000 -0.00006 -0.00006 -3.13885 D64 0.00144 0.00000 0.00000 -0.00002 -0.00002 0.00142 D65 -0.00373 0.00000 0.00000 0.00009 0.00009 -0.00364 D66 -3.13957 0.00000 0.00000 0.00002 0.00002 -3.13956 D67 3.13923 0.00000 0.00000 0.00005 0.00005 3.13928 D68 0.00338 0.00000 -0.00001 -0.00002 -0.00002 0.00336 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006443 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-1.246633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481927 0.799574 0.033364 2 6 0 2.346328 0.909186 1.416217 3 6 0 1.370288 0.175704 2.114624 4 6 0 0.540500 -0.687575 1.373692 5 6 0 0.674453 -0.797469 -0.007099 6 6 0 1.644398 -0.053608 -0.686056 7 1 0 1.748481 -0.144393 -1.763847 8 1 0 0.023821 -1.472331 -0.557375 9 1 0 -0.206634 -1.288277 1.884654 10 6 0 1.264221 0.343258 3.569875 11 6 0 0.285411 -0.114277 4.374488 12 6 0 0.219978 0.129444 5.820453 13 6 0 1.117720 -0.336273 6.710432 14 6 0 1.091358 -0.173284 8.169809 15 6 0 0.194517 0.683756 8.836145 16 6 0 0.203209 0.788525 10.223770 17 6 0 1.111064 0.045376 10.984570 18 6 0 2.013153 -0.802072 10.340467 19 6 0 2.002886 -0.906683 8.950655 20 1 0 2.707491 -1.570590 8.454766 21 1 0 2.726951 -1.381912 10.919787 22 1 0 1.117101 0.132073 12.067694 23 1 0 -0.497160 1.458560 10.715806 24 1 0 -0.506767 1.282760 8.262220 25 1 0 1.962181 -0.905970 6.323014 26 1 0 -0.692732 0.608196 6.179658 27 1 0 -0.594044 -0.586937 3.933422 28 1 0 2.073565 0.908534 4.031660 29 1 0 3.001824 1.576886 1.970890 30 1 0 3.243189 1.379820 -0.481553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393802 0.000000 3 C 2.440614 1.406564 0.000000 4 C 2.788768 2.410906 1.408111 0.000000 5 C 2.412290 2.780947 2.435767 1.391620 0.000000 6 C 1.395328 2.416450 2.823389 2.421377 1.398251 7 H 2.158468 3.402978 3.909991 3.405645 2.160140 8 H 3.398942 3.867910 3.415929 2.147515 1.086998 9 H 3.874888 3.400866 2.163980 1.086340 2.143814 10 C 3.768015 2.475777 1.468700 2.531720 3.800504 11 C 4.950269 3.747829 2.523496 3.065700 4.451563 12 C 6.249471 4.952439 3.880531 4.532541 5.918283 13 C 6.909012 5.575783 4.631130 5.379348 6.747919 14 C 8.311550 6.953970 6.071644 6.837773 8.211288 15 C 9.095857 7.728935 6.842471 7.595291 8.979273 16 C 10.442081 9.065347 8.215588 8.978670 10.363790 17 C 11.062413 9.686352 8.874690 9.655657 11.032579 18 C 10.441331 9.092945 8.308659 9.087621 10.433804 19 C 9.091693 7.757777 6.950041 7.719906 9.056381 20 H 8.751489 7.471339 6.710816 7.457692 8.736940 21 H 11.105545 9.783244 9.044203 9.817871 11.133336 22 H 12.129856 10.750296 9.956385 10.740854 12.118606 23 H 11.109626 9.740102 8.894573 9.641459 11.020120 24 H 8.768115 7.426134 6.522412 7.240912 8.608384 25 H 6.537485 5.245857 4.385305 5.154091 6.460677 26 H 6.920406 5.658343 4.579040 5.128078 6.490074 27 H 5.156982 4.149759 2.783568 2.801703 4.145012 28 H 4.020572 2.629628 2.169485 3.458705 4.602123 29 H 2.151398 1.087732 2.155430 3.397432 3.868677 30 H 1.086896 2.151136 3.420202 3.875639 3.400602 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157685 2.488664 0.000000 9 H 3.399894 4.294474 2.459774 0.000000 10 C 4.291268 5.377815 4.676446 2.768626 0.000000 11 C 5.240194 6.310360 5.122110 2.796365 1.347149 12 C 6.663118 7.741635 6.578818 4.205050 2.490233 13 C 7.420601 8.499887 7.436952 5.093953 3.216571 14 C 8.873924 9.955409 8.887682 6.513921 4.632072 15 C 9.660133 10.745253 9.639298 7.236923 5.384590 16 C 11.036780 12.122754 11.017111 8.603600 6.752654 17 C 11.683225 12.765753 11.691964 9.291040 7.422257 18 C 11.058046 12.125057 11.098182 8.755833 6.907503 19 C 9.681036 10.744597 9.728273 7.413229 5.573220 20 H 9.326630 10.362133 9.403745 7.192927 5.441324 21 H 11.731663 12.781371 11.791536 9.499911 7.690059 22 H 12.765996 13.848704 12.773477 10.366483 8.501716 23 H 11.699376 12.781006 11.659595 9.253041 7.443836 24 H 9.299733 10.375208 9.255123 6.882853 5.102663 25 H 7.067855 8.125453 7.170617 4.954690 3.102820 26 H 7.282732 8.344171 7.087288 4.720165 3.272740 27 H 5.160877 6.175933 4.618759 2.199867 2.109640 28 H 4.833916 5.899342 5.561403 3.825561 1.089871 29 H 3.400070 4.299062 4.955638 4.302418 2.664180 30 H 2.157004 2.490312 4.301725 4.961749 4.626536 11 12 13 14 15 11 C 0.000000 12 C 1.467820 0.000000 13 C 2.489710 1.347181 0.000000 14 C 3.880399 2.523969 1.468687 0.000000 15 C 4.533376 3.066319 2.532078 1.408135 0.000000 16 C 5.919114 4.452401 3.800664 2.435701 1.391602 17 C 6.663360 5.241107 4.291148 2.823310 2.421428 18 C 6.249085 4.951134 3.767748 2.440663 2.788926 19 C 4.951660 3.748398 2.475376 1.406584 2.410976 20 H 4.963465 4.002179 2.663383 2.155354 3.397434 21 H 7.099926 5.879823 4.626193 3.420282 3.875793 22 H 7.741951 6.311328 5.377695 3.909912 3.405646 23 H 6.580164 5.123019 4.676781 3.415905 2.147525 24 H 4.206391 2.796520 2.769164 2.163933 1.086276 25 H 2.689812 2.088043 1.089845 2.169289 3.459435 26 H 2.176550 1.091454 2.109852 2.784670 2.801757 27 H 1.091508 2.176400 3.271812 4.578063 5.125737 28 H 2.088341 2.691198 3.104674 4.388546 5.163761 29 H 4.002026 4.965168 5.447319 6.718599 7.470635 30 H 5.878937 7.100600 7.693324 9.049230 9.828448 16 17 18 19 20 16 C 0.000000 17 C 1.398316 0.000000 18 C 2.412367 1.395279 0.000000 19 C 2.780897 2.416314 1.393781 0.000000 20 H 3.868620 3.399975 2.151416 1.087725 0.000000 21 H 3.400664 2.156952 1.086892 2.151184 2.472308 22 H 2.160135 1.086605 2.158437 3.402875 4.299028 23 H 1.086997 2.157708 3.398972 3.867863 4.955586 24 H 2.143831 3.399953 3.875001 3.400877 4.302340 25 H 4.602303 4.833173 4.019119 2.627957 2.354055 26 H 4.146091 5.163102 5.159748 4.152064 4.635163 27 H 6.488142 7.281888 6.920548 5.658525 5.684211 28 H 6.469533 7.072086 6.536885 5.243712 5.109969 29 H 8.750074 9.336323 8.757096 7.475501 7.213452 30 H 11.144283 11.738767 11.108094 9.784324 9.426011 21 22 23 24 25 21 H 0.000000 22 H 2.490273 0.000000 23 H 4.301718 2.488575 0.000000 24 H 4.961862 4.294492 2.459895 0.000000 25 H 4.684199 5.898562 5.562013 3.827109 0.000000 26 H 6.174430 6.178281 4.619308 2.196972 3.059708 27 H 7.776264 8.343342 7.084785 4.716129 3.513719 28 H 7.288302 8.129917 7.182546 4.969487 2.924915 29 H 9.429358 10.372324 9.419684 7.209546 5.117266 30 H 11.742411 12.789085 11.805815 9.514471 7.291635 26 27 28 29 30 26 H 0.000000 27 H 2.546303 0.000000 28 H 3.515181 3.059775 0.000000 29 H 5.683470 4.632919 2.356933 0.000000 30 H 7.775513 6.171264 4.686067 2.472158 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3493336 0.1480621 0.1460391 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.9700022883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000073 -0.000135 -0.000030 Rot= 1.000000 0.000001 0.000007 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106454278 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001684 0.000000533 0.000000087 2 6 -0.000003425 -0.000000025 -0.000002426 3 6 -0.000000797 -0.000000379 -0.000001545 4 6 -0.000000846 -0.000000325 0.000002276 5 6 0.000001492 -0.000000421 -0.000001317 6 6 -0.000003647 -0.000002195 -0.000000398 7 1 -0.000002475 -0.000000686 -0.000000084 8 1 -0.000000599 -0.000002484 0.000000895 9 1 -0.000000663 -0.000001688 0.000000923 10 6 0.002927681 -0.004647790 0.000920823 11 6 -0.002865237 0.009443201 -0.001733456 12 6 -0.003086422 -0.009419246 0.001462239 13 6 0.003033941 0.004622396 -0.000652067 14 6 0.000000681 -0.000000680 0.000001823 15 6 0.000001035 0.000001184 0.000002767 16 6 0.000000874 0.000000117 -0.000000428 17 6 0.000001948 0.000000850 0.000000102 18 6 0.000002351 0.000001796 0.000000288 19 6 0.000000558 0.000001505 -0.000001998 20 1 0.000003150 0.000002208 -0.000000030 21 1 0.000002863 0.000002394 -0.000000084 22 1 0.000002369 0.000001340 -0.000000069 23 1 0.000000209 -0.000000259 -0.000000120 24 1 0.000000663 -0.000000208 0.000001002 25 1 0.000001883 0.000002927 0.000000415 26 1 -0.000004801 -0.000005216 -0.000004420 27 1 -0.000005065 -0.000000228 0.000006172 28 1 -0.000000969 -0.000000520 -0.000000237 29 1 -0.000002113 0.000001103 -0.000000396 30 1 -0.000002952 0.000000799 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443201 RMS 0.001708778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765206 RMS 0.000677599 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-07 DEPred=-1.25D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 6.50D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00177 0.00224 0.01188 0.01727 0.01818 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02108 Eigenvalues --- 0.02148 0.02159 0.02174 0.02233 0.02339 Eigenvalues --- 0.02374 0.02486 0.02536 0.02575 0.02608 Eigenvalues --- 0.02659 0.02725 0.02774 0.02860 0.02928 Eigenvalues --- 0.03036 0.11321 0.11939 0.12013 0.12342 Eigenvalues --- 0.12855 0.13309 0.13578 0.13847 0.14598 Eigenvalues --- 0.14719 0.15395 0.15776 0.15822 0.15920 Eigenvalues --- 0.16018 0.16676 0.18953 0.20595 0.20846 Eigenvalues --- 0.21899 0.22084 0.22237 0.22756 0.23060 Eigenvalues --- 0.23966 0.25929 0.32858 0.33832 0.34067 Eigenvalues --- 0.34794 0.34869 0.34991 0.35081 0.35107 Eigenvalues --- 0.35152 0.35185 0.35203 0.35216 0.35231 Eigenvalues --- 0.35326 0.35376 0.35429 0.35738 0.36886 Eigenvalues --- 0.38624 0.41860 0.42131 0.42325 0.43109 Eigenvalues --- 0.44902 0.45623 0.46520 0.47777 0.48807 Eigenvalues --- 0.48990 0.57811 0.602931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13529896D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80961 0.19039 Iteration 1 RMS(Cart)= 0.00049436 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63390 0.00000 0.00000 0.00000 0.00000 2.63390 R2 2.63679 0.00000 0.00000 0.00000 0.00000 2.63679 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66094 0.00000 0.00000 0.00000 0.00000 2.66094 R7 2.77544 0.00000 0.00001 -0.00001 0.00000 2.77544 R8 2.62978 0.00000 0.00000 0.00000 0.00000 2.62978 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54574 0.00000 -0.00001 0.00001 0.00000 2.54574 R14 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R15 2.77378 0.00000 0.00001 0.00000 0.00001 2.77379 R16 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R17 2.54580 -0.00001 -0.00001 0.00001 -0.00001 2.54580 R18 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R19 2.77542 0.00000 0.00001 0.00000 0.00001 2.77542 R20 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R21 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R22 2.65806 0.00000 0.00000 0.00000 0.00000 2.65805 R23 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R24 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R25 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63669 0.00000 0.00000 0.00000 0.00000 2.63670 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63386 0.00000 0.00000 0.00000 0.00000 2.63387 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A2 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 A4 2.11663 0.00000 0.00000 0.00000 0.00000 2.11664 A5 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A6 2.07725 0.00000 0.00000 0.00000 0.00000 2.07724 A7 2.05709 0.00000 0.00000 0.00000 0.00000 2.05708 A8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A9 2.15167 0.00000 0.00000 0.00000 0.00000 2.15167 A10 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A11 2.09070 0.00000 0.00000 0.00000 0.00001 2.09071 A12 2.08200 0.00000 0.00000 0.00000 -0.00001 2.08199 A13 2.10198 0.00000 0.00000 0.00000 0.00000 2.10199 A14 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A15 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A16 2.08439 0.00000 0.00000 0.00000 0.00000 2.08438 A17 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A18 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A19 2.22123 0.00000 0.00001 -0.00001 0.00000 2.22123 A20 2.01016 0.00000 0.00001 0.00000 0.00000 2.01016 A21 2.05178 0.00000 -0.00001 0.00001 0.00000 2.05177 A22 2.17047 0.00010 0.00001 0.00000 0.00002 2.17049 A23 2.08420 0.00035 0.00009 -0.00003 0.00005 2.08426 A24 2.01979 -0.00011 -0.00012 0.00003 -0.00009 2.01970 A25 2.16963 0.00010 0.00001 -0.00003 -0.00002 2.16961 A26 2.02008 -0.00011 -0.00010 0.00007 -0.00003 2.02005 A27 2.08458 0.00036 0.00007 -0.00005 0.00002 2.08460 A28 2.22196 0.00000 -0.00001 -0.00003 -0.00004 2.22192 A29 2.05129 0.00000 -0.00001 0.00002 0.00002 2.05130 A30 2.00992 0.00000 0.00002 0.00000 0.00002 2.00994 A31 2.15218 0.00000 -0.00001 -0.00001 -0.00002 2.15216 A32 2.07387 0.00000 0.00001 0.00001 0.00001 2.07389 A33 2.05713 0.00000 0.00001 0.00000 0.00001 2.05714 A34 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A35 2.09068 0.00000 -0.00001 -0.00001 -0.00002 2.09066 A36 2.08214 0.00000 0.00001 0.00001 0.00002 2.08216 A37 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A38 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A42 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A43 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11671 0.00000 0.00000 0.00000 -0.00001 2.11670 A47 2.07710 0.00000 0.00000 0.00001 0.00001 2.07711 A48 2.08936 0.00000 0.00000 0.00000 0.00000 2.08937 D1 -0.00426 0.00000 0.00001 0.00000 0.00001 -0.00425 D2 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D3 3.13900 0.00000 0.00001 0.00000 0.00001 3.13901 D4 0.00272 0.00000 0.00000 -0.00001 -0.00001 0.00271 D5 -0.00346 0.00000 0.00001 0.00000 0.00000 -0.00346 D6 -3.13845 0.00000 0.00000 -0.00001 -0.00001 -3.13846 D7 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D8 0.00147 0.00000 -0.00001 0.00000 -0.00001 0.00146 D9 0.01212 0.00000 -0.00002 0.00000 -0.00003 0.01210 D10 -3.12974 0.00000 -0.00002 0.00000 -0.00002 -3.12976 D11 -3.13475 0.00000 -0.00001 0.00001 -0.00001 -3.13475 D12 0.00658 0.00000 -0.00001 0.00001 0.00000 0.00658 D13 -0.01259 0.00000 0.00003 0.00001 0.00003 -0.01256 D14 3.11398 0.00000 0.00005 0.00000 0.00005 3.11403 D15 3.12928 0.00000 0.00002 0.00001 0.00002 3.12930 D16 -0.02734 0.00000 0.00004 0.00000 0.00004 -0.02729 D17 2.96061 0.00000 0.00027 0.00006 0.00033 2.96093 D18 -0.17403 0.00000 0.00021 0.00006 0.00027 -0.17376 D19 -0.18127 0.00000 0.00028 0.00006 0.00034 -0.18093 D20 2.96728 0.00000 0.00022 0.00006 0.00028 2.96756 D21 0.00526 0.00000 -0.00001 -0.00001 -0.00002 0.00524 D22 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D23 -3.12138 0.00000 -0.00003 -0.00001 -0.00004 -3.12142 D24 0.01254 0.00000 -0.00002 0.00000 -0.00002 0.01252 D25 0.00296 0.00000 -0.00001 0.00001 0.00000 0.00296 D26 3.13796 0.00000 0.00001 0.00001 0.00001 3.13797 D27 -3.13094 0.00000 -0.00002 0.00000 -0.00001 -3.13095 D28 0.00406 0.00000 -0.00001 0.00000 0.00000 0.00406 D29 -3.10414 -0.00145 0.00009 -0.00002 0.00007 -3.10407 D30 -0.11040 0.00145 -0.00007 0.00002 -0.00005 -0.11046 D31 0.03035 -0.00145 0.00015 -0.00002 0.00013 0.03048 D32 3.02409 0.00145 -0.00001 0.00001 0.00000 3.02409 D33 -1.13097 0.00577 0.00000 0.00000 0.00000 -1.13097 D34 2.15491 0.00293 0.00018 0.00003 0.00020 2.15511 D35 2.15354 0.00293 0.00014 -0.00002 0.00012 2.15366 D36 -0.84376 0.00009 0.00032 0.00000 0.00032 -0.84344 D37 -3.10110 -0.00145 0.00010 -0.00003 0.00007 -3.10103 D38 0.03301 -0.00145 0.00008 -0.00006 0.00002 0.03303 D39 -0.10878 0.00145 -0.00010 -0.00004 -0.00014 -0.10892 D40 3.02533 0.00145 -0.00012 -0.00008 -0.00020 3.02513 D41 -0.17037 0.00000 -0.00051 -0.00052 -0.00103 -0.17140 D42 2.97008 0.00000 -0.00050 -0.00051 -0.00101 2.96907 D43 2.97855 0.00000 -0.00049 -0.00048 -0.00097 2.97758 D44 -0.16418 0.00000 -0.00048 -0.00047 -0.00095 -0.16513 D45 3.12886 0.00000 -0.00003 -0.00003 -0.00006 3.12880 D46 -0.02666 0.00000 -0.00007 -0.00007 -0.00013 -0.02679 D47 -0.01161 0.00000 -0.00003 -0.00004 -0.00008 -0.01168 D48 3.11606 0.00000 -0.00007 -0.00008 -0.00015 3.11591 D49 -3.12953 0.00000 0.00003 0.00003 0.00006 -3.12947 D50 0.00643 0.00000 0.00002 0.00002 0.00004 0.00647 D51 0.01099 0.00000 0.00004 0.00004 0.00008 0.01107 D52 -3.13624 0.00000 0.00002 0.00003 0.00006 -3.13618 D53 0.00493 0.00000 0.00001 0.00002 0.00003 0.00496 D54 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D55 -3.12280 0.00000 0.00005 0.00005 0.00010 -3.12270 D56 0.01147 0.00000 0.00004 0.00003 0.00006 0.01153 D57 0.00274 0.00000 0.00001 0.00001 0.00002 0.00277 D58 3.13821 0.00000 -0.00001 -0.00001 -0.00001 3.13819 D59 -3.13149 0.00000 0.00002 0.00003 0.00006 -3.13143 D60 0.00397 0.00000 0.00001 0.00002 0.00002 0.00399 D61 -0.00339 0.00000 -0.00001 -0.00001 -0.00002 -0.00341 D62 3.13687 0.00000 -0.00002 -0.00001 -0.00002 3.13685 D63 -3.13885 0.00000 0.00001 0.00001 0.00002 -3.13883 D64 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D65 -0.00364 0.00000 -0.00002 -0.00002 -0.00003 -0.00367 D66 -3.13956 0.00000 0.00000 0.00000 -0.00001 -3.13956 D67 3.13928 0.00000 -0.00001 -0.00002 -0.00003 3.13925 D68 0.00336 0.00000 0.00000 -0.00001 0.00000 0.00336 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.566587D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481725 0.799818 0.033329 2 6 0 2.346115 0.909401 1.416183 3 6 0 1.370206 0.175751 2.114597 4 6 0 0.540538 -0.687639 1.373661 5 6 0 0.674505 -0.797507 -0.007132 6 6 0 1.644327 -0.053492 -0.686092 7 1 0 1.748410 -0.144250 -1.763885 8 1 0 0.023967 -1.472461 -0.557405 9 1 0 -0.206525 -1.288439 1.884612 10 6 0 1.264138 0.343262 3.569854 11 6 0 0.285594 -0.114743 4.374525 12 6 0 0.220053 0.129017 5.820483 13 6 0 1.118068 -0.336184 6.710451 14 6 0 1.091570 -0.173194 8.169828 15 6 0 0.194998 0.684242 8.836015 16 6 0 0.203471 0.788964 10.223647 17 6 0 1.110856 0.045391 10.984591 18 6 0 2.012715 -0.802413 10.340630 19 6 0 2.002672 -0.906972 8.950812 20 1 0 2.707100 -1.571150 8.455035 21 1 0 2.726162 -1.382566 10.920069 22 1 0 1.116737 0.132057 12.067718 23 1 0 -0.496676 1.459315 10.715568 24 1 0 -0.505842 1.283633 8.261953 25 1 0 1.962833 -0.905436 6.323045 26 1 0 -0.693003 0.607122 6.179674 27 1 0 -0.593704 -0.587795 3.933563 28 1 0 2.073260 0.908886 4.031599 29 1 0 3.001514 1.577195 1.970858 30 1 0 3.242892 1.380190 -0.481587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393802 0.000000 3 C 2.440617 1.406563 0.000000 4 C 2.788768 2.410902 1.408111 0.000000 5 C 2.412287 2.780942 2.435767 1.391620 0.000000 6 C 1.395328 2.416450 2.823394 2.421379 1.398249 7 H 2.158471 3.402979 3.909995 3.405646 2.160139 8 H 3.398941 3.867905 3.415927 2.147513 1.086998 9 H 3.874888 3.400867 2.163984 1.086340 2.143810 10 C 3.768019 2.475780 1.468701 2.531721 3.800506 11 C 4.950292 3.747853 2.523499 3.065679 4.451554 12 C 6.249502 4.952473 3.880545 4.532533 5.918282 13 C 6.908981 5.575738 4.631148 5.379441 6.747999 14 C 8.311553 6.953964 6.071675 6.837849 8.211357 15 C 9.095591 7.728642 6.842306 7.595274 8.979240 16 C 10.441893 9.065144 8.215473 8.978653 10.363763 17 C 11.062485 9.686424 8.874743 9.655701 11.032626 18 C 10.441627 9.093251 8.308866 9.087739 10.433935 19 C 9.091982 7.758080 6.950263 7.720049 9.056532 20 H 8.751995 7.471872 6.711192 7.457910 8.737175 21 H 11.106019 9.783732 9.044519 9.818033 11.133522 22 H 12.129948 10.750388 9.956445 10.740892 12.118649 23 H 11.109277 9.739734 8.894352 9.641392 11.020036 24 H 8.767548 7.425515 6.522036 7.240814 8.608259 25 H 6.537406 5.245745 4.385341 5.154295 6.460850 26 H 6.920519 5.658485 4.579057 5.127942 6.489963 27 H 5.157089 4.149859 2.783628 2.801709 4.145046 28 H 4.020560 2.629611 2.169486 3.458722 4.602134 29 H 2.151398 1.087733 2.155428 3.397428 3.868672 30 H 1.086896 2.151135 3.420203 3.875639 3.400600 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157684 2.488663 0.000000 9 H 3.399892 4.294470 2.459764 0.000000 10 C 4.291274 5.377821 4.676445 2.768635 0.000000 11 C 5.240206 6.310371 5.122088 2.796321 1.347149 12 C 6.663136 7.741653 6.578802 4.205025 2.490250 13 C 7.420628 8.499915 7.437064 5.094120 3.216572 14 C 8.873962 9.955448 8.887771 6.514044 4.632092 15 C 9.659987 10.745110 9.639345 7.237037 5.384402 16 C 11.036675 12.122650 11.017139 8.603674 6.752527 17 C 11.683288 12.765817 11.692001 9.291083 7.422301 18 C 11.058264 12.125277 11.098255 8.755883 6.907702 19 C 9.681259 10.744819 9.728374 7.413316 5.573440 20 H 9.327002 10.362502 9.403883 7.193024 5.441701 21 H 11.731999 12.781711 11.791623 9.499948 7.690362 22 H 12.766067 13.848777 12.773503 10.366508 8.501767 23 H 11.699160 12.780790 11.659601 9.253114 7.443606 24 H 9.299390 10.374871 9.255152 6.882996 5.102247 25 H 7.067904 8.125505 7.170866 4.955048 3.102819 26 H 7.282738 8.344171 7.087097 4.719891 3.272794 27 H 5.160958 6.176014 4.618761 2.199775 2.109675 28 H 4.833918 5.899344 5.561419 3.825600 1.089871 29 H 3.400071 4.299064 4.955634 4.302419 2.664180 30 H 2.157006 2.490318 4.301726 4.961749 4.626538 11 12 13 14 15 11 C 0.000000 12 C 1.467824 0.000000 13 C 2.489699 1.347177 0.000000 14 C 3.880379 2.523945 1.468690 0.000000 15 C 4.533374 3.066324 2.532064 1.408134 0.000000 16 C 5.919092 4.452377 3.800656 2.435700 1.391603 17 C 6.663308 5.241044 4.291145 2.823303 2.421426 18 C 6.249020 4.951053 3.767753 2.440657 2.788925 19 C 4.951605 3.748329 2.475387 1.406582 2.410980 20 H 4.963403 4.002103 2.663407 2.155356 3.397439 21 H 7.099852 5.879732 4.626204 3.420277 3.875792 22 H 7.741895 6.311260 5.377691 3.909905 3.405644 23 H 6.580154 5.123012 4.676769 3.415904 2.147526 24 H 4.206415 2.796577 2.769125 2.163922 1.086276 25 H 2.689806 2.088048 1.089844 2.169305 3.459384 26 H 2.176535 1.091455 2.109864 2.784656 2.801900 27 H 1.091509 2.176347 3.271785 4.577989 5.125833 28 H 2.088340 2.691222 3.104648 4.388571 5.163405 29 H 4.002060 4.965214 5.447213 6.718555 7.470226 30 H 5.878967 7.100638 7.693258 9.049208 9.828108 16 17 18 19 20 16 C 0.000000 17 C 1.398315 0.000000 18 C 2.412370 1.395280 0.000000 19 C 2.780904 2.416317 1.393781 0.000000 20 H 3.868628 3.399979 2.151417 1.087725 0.000000 21 H 3.400664 2.156951 1.086892 2.151186 2.472311 22 H 2.160135 1.086605 2.158436 3.402876 4.299029 23 H 1.086997 2.157710 3.398975 3.867870 4.955593 24 H 2.143844 3.399958 3.874999 3.400871 4.302333 25 H 4.602286 4.833213 4.019215 2.628069 2.354248 26 H 4.146137 5.163011 5.159579 4.151910 4.634958 27 H 6.488151 7.281720 6.920259 5.658253 5.683836 28 H 6.469308 7.072195 6.537284 5.244138 5.110686 29 H 8.749793 9.336401 8.757473 7.475863 7.214104 30 H 11.144041 11.738845 11.108441 9.784652 9.426594 21 22 23 24 25 21 H 0.000000 22 H 2.490267 0.000000 23 H 4.301720 2.488579 0.000000 24 H 4.961860 4.294501 2.459913 0.000000 25 H 4.684331 5.898605 5.561968 3.826976 0.000000 26 H 6.174212 6.178180 4.619428 2.197404 3.059715 27 H 7.775888 8.343157 7.084890 4.716452 3.513745 28 H 7.288900 8.130044 7.182129 4.968712 2.924839 29 H 9.429973 10.372434 9.419192 7.208717 5.117015 30 H 11.742980 12.789192 11.805376 9.513770 7.291478 26 27 28 29 30 26 H 0.000000 27 H 2.546115 0.000000 28 H 3.515323 3.059798 0.000000 29 H 5.683716 4.633032 2.356893 0.000000 30 H 7.775686 6.171384 4.686044 2.472157 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3494505 0.1480584 0.1460401 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.9695154325 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000035 0.000055 0.000009 Rot= 1.000000 -0.000001 -0.000002 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.106454303 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002423 0.000000413 -0.000000434 2 6 -0.000002102 0.000000188 -0.000001056 3 6 -0.000001116 -0.000000494 0.000000084 4 6 -0.000000489 -0.000001423 0.000000482 5 6 -0.000000651 -0.000001091 -0.000000102 6 6 -0.000002100 -0.000001070 -0.000000044 7 1 -0.000002137 -0.000000805 -0.000000143 8 1 -0.000000601 -0.000002208 0.000000769 9 1 0.000000035 -0.000001859 0.000000615 10 6 0.002928978 -0.004651376 0.000918187 11 6 -0.002879763 0.009452991 -0.001725670 12 6 -0.003083600 -0.009430572 0.001451033 13 6 0.003034481 0.004627527 -0.000643034 14 6 0.000000848 0.000000803 0.000000355 15 6 0.000000694 -0.000000407 0.000000349 16 6 0.000000960 0.000000167 0.000000355 17 6 0.000001763 0.000001073 0.000000021 18 6 0.000002530 0.000001807 -0.000000238 19 6 0.000002097 0.000001531 0.000000178 20 1 0.000002604 0.000001875 -0.000000143 21 1 0.000003211 0.000002489 -0.000000259 22 1 0.000002188 0.000001275 -0.000000124 23 1 0.000000491 -0.000000393 0.000000125 24 1 -0.000000377 -0.000000957 0.000000094 25 1 0.000001278 0.000001054 0.000000040 26 1 -0.000000149 -0.000001540 0.000000075 27 1 0.000000030 -0.000001532 0.000000430 28 1 -0.000001194 0.000000594 -0.000000252 29 1 -0.000002416 0.000001093 -0.000000849 30 1 -0.000003072 0.000000847 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452991 RMS 0.001710337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768120 RMS 0.000677947 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-08 DEPred=-2.57D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 2.16D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00192 0.00227 0.01185 0.01727 0.01818 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02110 Eigenvalues --- 0.02148 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02379 0.02486 0.02536 0.02575 0.02608 Eigenvalues --- 0.02662 0.02725 0.02774 0.02860 0.02937 Eigenvalues --- 0.03024 0.11040 0.11939 0.12046 0.12350 Eigenvalues --- 0.12853 0.13368 0.13572 0.13854 0.14617 Eigenvalues --- 0.14724 0.15392 0.15751 0.15812 0.15919 Eigenvalues --- 0.16017 0.16690 0.18938 0.20592 0.20847 Eigenvalues --- 0.21900 0.22082 0.22237 0.22757 0.23060 Eigenvalues --- 0.23966 0.25913 0.32871 0.33834 0.34049 Eigenvalues --- 0.34792 0.34866 0.34993 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35203 0.35216 0.35230 Eigenvalues --- 0.35326 0.35378 0.35428 0.35739 0.36888 Eigenvalues --- 0.38601 0.41859 0.42127 0.42322 0.43118 Eigenvalues --- 0.44904 0.45622 0.46519 0.47789 0.48808 Eigenvalues --- 0.48990 0.57882 0.602591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.13613078D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86069 0.11515 0.02415 Iteration 1 RMS(Cart)= 0.00005124 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63390 0.00000 0.00000 0.00000 0.00000 2.63390 R2 2.63679 0.00000 0.00000 0.00000 0.00000 2.63679 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66094 0.00000 0.00000 0.00000 0.00000 2.66094 R7 2.77544 0.00000 0.00000 0.00000 0.00000 2.77544 R8 2.62978 0.00000 0.00000 0.00000 0.00000 2.62978 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54574 0.00000 0.00000 0.00000 0.00000 2.54574 R14 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R15 2.77379 0.00000 0.00000 0.00000 0.00000 2.77379 R16 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R17 2.54580 0.00000 0.00000 0.00000 0.00000 2.54579 R18 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R19 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R20 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R21 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R22 2.65805 0.00000 0.00000 0.00000 0.00000 2.65806 R23 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R24 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R25 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63670 0.00000 0.00000 0.00000 0.00000 2.63670 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63387 0.00000 0.00000 0.00000 0.00000 2.63386 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A2 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 A4 2.11664 0.00000 0.00000 0.00000 0.00000 2.11664 A5 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A6 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A7 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 A8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A9 2.15167 0.00000 0.00000 0.00000 0.00000 2.15167 A10 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A11 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A12 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A13 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A14 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A15 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A16 2.08438 0.00000 0.00000 0.00000 0.00000 2.08438 A17 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A18 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A19 2.22123 0.00000 0.00000 0.00000 0.00000 2.22122 A20 2.01016 0.00000 0.00000 0.00000 0.00000 2.01017 A21 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A22 2.17049 0.00010 0.00000 0.00000 0.00000 2.17049 A23 2.08426 0.00035 0.00000 0.00000 0.00000 2.08426 A24 2.01970 -0.00010 0.00000 0.00000 0.00000 2.01970 A25 2.16961 0.00010 0.00000 0.00000 0.00000 2.16962 A26 2.02005 -0.00011 -0.00001 0.00000 -0.00001 2.02004 A27 2.08460 0.00035 0.00001 0.00000 0.00000 2.08460 A28 2.22192 0.00000 0.00000 0.00000 0.00000 2.22192 A29 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 A30 2.00994 0.00000 0.00000 0.00000 0.00000 2.00994 A31 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A32 2.07389 0.00000 0.00000 0.00000 0.00000 2.07388 A33 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 A34 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A35 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A36 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 A37 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A38 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A41 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A42 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A43 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11670 0.00000 0.00000 0.00000 0.00000 2.11670 A47 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A48 2.08937 0.00000 0.00000 0.00000 0.00000 2.08936 D1 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D2 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D3 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D4 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D5 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D6 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D7 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D8 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D9 0.01210 0.00000 0.00000 0.00000 0.00000 0.01210 D10 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D11 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D12 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D13 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D14 3.11403 0.00000 0.00000 0.00000 0.00000 3.11403 D15 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D16 -0.02729 0.00000 0.00000 0.00000 0.00000 -0.02729 D17 2.96093 0.00000 -0.00001 0.00000 -0.00001 2.96093 D18 -0.17376 0.00000 -0.00001 0.00000 -0.00001 -0.17377 D19 -0.18093 0.00000 -0.00001 0.00000 -0.00001 -0.18094 D20 2.96756 0.00000 -0.00001 0.00000 -0.00001 2.96754 D21 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D22 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D23 -3.12142 0.00000 0.00000 0.00000 0.00000 -3.12142 D24 0.01252 0.00000 0.00000 0.00000 0.00000 0.01252 D25 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D26 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D27 -3.13095 0.00000 0.00000 0.00000 0.00000 -3.13095 D28 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D29 -3.10407 -0.00145 0.00000 -0.00001 -0.00001 -3.10407 D30 -0.11046 0.00145 0.00000 -0.00001 -0.00001 -0.11047 D31 0.03048 -0.00145 0.00000 0.00000 0.00000 0.03048 D32 3.02409 0.00145 0.00000 0.00000 -0.00001 3.02408 D33 -1.13097 0.00577 0.00000 0.00000 0.00000 -1.13097 D34 2.15511 0.00293 -0.00001 0.00001 0.00001 2.15512 D35 2.15366 0.00293 0.00000 0.00001 0.00001 2.15367 D36 -0.84344 0.00009 0.00000 0.00002 0.00001 -0.84343 D37 -3.10103 -0.00145 0.00000 0.00001 0.00001 -3.10101 D38 0.03303 -0.00145 0.00001 0.00001 0.00002 0.03304 D39 -0.10892 0.00145 0.00001 0.00000 0.00001 -0.10892 D40 3.02513 0.00145 0.00001 0.00000 0.00001 3.02514 D41 -0.17140 0.00000 0.00008 0.00000 0.00008 -0.17132 D42 2.96907 0.00000 0.00008 0.00000 0.00008 2.96915 D43 2.97758 0.00000 0.00007 0.00000 0.00008 2.97765 D44 -0.16513 0.00000 0.00007 0.00000 0.00007 -0.16506 D45 3.12880 0.00000 0.00000 0.00000 0.00000 3.12881 D46 -0.02679 0.00000 0.00001 0.00000 0.00001 -0.02678 D47 -0.01168 0.00000 0.00001 0.00000 0.00001 -0.01168 D48 3.11591 0.00000 0.00001 0.00000 0.00001 3.11592 D49 -3.12947 0.00000 0.00000 0.00000 0.00000 -3.12947 D50 0.00647 0.00000 0.00000 0.00000 0.00000 0.00646 D51 0.01107 0.00000 -0.00001 0.00000 -0.00001 0.01106 D52 -3.13618 0.00000 0.00000 0.00000 -0.00001 -3.13619 D53 0.00496 0.00000 0.00000 0.00000 0.00000 0.00495 D54 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D55 -3.12270 0.00000 -0.00001 0.00000 -0.00001 -3.12271 D56 0.01153 0.00000 0.00000 0.00000 -0.00001 0.01152 D57 0.00277 0.00000 0.00000 0.00000 0.00000 0.00276 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13144 D60 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D61 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D62 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D63 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D64 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D65 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D66 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D67 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D68 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.001369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4066 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4687 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3471 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4678 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0915 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3472 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0915 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4687 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4081 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4066 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3938 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0816 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7478 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2744 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7077 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8622 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8561 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2816 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9162 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7889 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2893 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4351 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5843 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9791 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4264 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3317 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2409 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2669 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.174 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.558 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3599 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.419 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7202 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3097 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7401 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4388 -DE/DX = 0.0004 ! ! A28 A(12,13,14) 127.3066 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.531 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1611 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3095 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8249 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8655 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9103 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7861 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2988 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4355 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5871 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9761 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4319 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2348 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3324 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0755 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1698 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7546 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2778 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0096 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7118 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2432 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.94 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8522 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1554 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1982 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8206 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.706 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0836 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.693 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3218 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6082 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.377 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7198 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4205 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.2958 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.5639 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 169.649 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -9.9557 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -10.3668 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 170.0286 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3003 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.862 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8443 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7174 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1697 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7925 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3903 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2325 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -177.8501 -DE/DX = -0.0015 ! ! D30 D(3,10,11,27) -6.3287 -DE/DX = 0.0015 ! ! D31 D(28,10,11,12) 1.7463 -DE/DX = -0.0015 ! ! D32 D(28,10,11,27) 173.2677 -DE/DX = 0.0015 ! ! D33 D(10,11,12,13) -64.7999 -DE/DX = 0.0058 ! ! D34 D(10,11,12,26) 123.479 -DE/DX = 0.0029 ! ! D35 D(27,11,12,13) 123.3956 -DE/DX = 0.0029 ! ! D36 D(27,11,12,26) -48.3255 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -177.6756 -DE/DX = -0.0015 ! ! D38 D(11,12,13,25) 1.8922 -DE/DX = -0.0015 ! ! D39 D(26,12,13,14) -6.2408 -DE/DX = 0.0015 ! ! D40 D(26,12,13,25) 173.3271 -DE/DX = 0.0015 ! ! D41 D(12,13,14,15) -9.8207 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.1153 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 170.6027 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -9.4614 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.2671 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.5352 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.6694 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.5283 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.3052 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3705 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6342 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6901 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.2841 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8622 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.9175 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6606 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1585 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8052 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.418 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2287 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1952 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7284 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8416 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.082 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2103 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8837 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8658 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01531890 RMS(Int)= 0.00369323 Iteration 2 RMS(Cart)= 0.00012599 RMS(Int)= 0.00369282 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00369282 Iteration 1 RMS(Cart)= 0.00773619 RMS(Int)= 0.00187625 Iteration 2 RMS(Cart)= 0.00391938 RMS(Int)= 0.00209779 Iteration 3 RMS(Cart)= 0.00198921 RMS(Int)= 0.00234998 Iteration 4 RMS(Cart)= 0.00101051 RMS(Int)= 0.00250337 Iteration 5 RMS(Cart)= 0.00051358 RMS(Int)= 0.00258658 Iteration 6 RMS(Cart)= 0.00026108 RMS(Int)= 0.00263009 Iteration 7 RMS(Cart)= 0.00013274 RMS(Int)= 0.00265250 Iteration 8 RMS(Cart)= 0.00006749 RMS(Int)= 0.00266398 Iteration 9 RMS(Cart)= 0.00003432 RMS(Int)= 0.00266983 Iteration 10 RMS(Cart)= 0.00001745 RMS(Int)= 0.00267281 Iteration 11 RMS(Cart)= 0.00000887 RMS(Int)= 0.00267432 Iteration 12 RMS(Cart)= 0.00000451 RMS(Int)= 0.00267510 Iteration 13 RMS(Cart)= 0.00000229 RMS(Int)= 0.00267549 Iteration 14 RMS(Cart)= 0.00000117 RMS(Int)= 0.00267569 Iteration 15 RMS(Cart)= 0.00000059 RMS(Int)= 0.00267579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509499 0.777764 0.054394 2 6 0 2.363016 0.885660 1.436275 3 6 0 1.365174 0.170519 2.122850 4 6 0 0.524557 -0.672712 1.371083 5 6 0 0.669370 -0.780865 -0.008754 6 6 0 1.661161 -0.055297 -0.675899 7 1 0 1.773606 -0.144705 -1.752967 8 1 0 0.009995 -1.440114 -0.567515 9 1 0 -0.239899 -1.259258 1.872835 10 6 0 1.248756 0.335468 3.577612 11 6 0 0.253082 -0.104374 4.371364 12 6 0 0.187301 0.118946 5.820621 13 6 0 1.103412 -0.328295 6.701339 14 6 0 1.087279 -0.167942 8.161163 15 6 0 0.178949 0.669236 8.837155 16 6 0 0.198346 0.772181 10.224813 17 6 0 1.128590 0.047080 10.975971 18 6 0 2.042208 -0.780391 10.322171 19 6 0 2.021217 -0.883204 8.932341 20 1 0 2.734939 -1.531512 8.428875 21 1 0 2.773351 -1.345998 10.893923 22 1 0 1.142892 0.132342 12.059134 23 1 0 -0.511269 1.426753 10.724392 24 1 0 -0.539960 1.254329 8.270692 25 1 0 1.956406 -0.878910 6.305073 26 1 0 -0.726656 0.590993 6.185495 27 1 0 -0.626580 -0.571257 3.924583 28 1 0 2.065218 0.882332 4.048982 29 1 0 3.027058 1.537632 1.999459 30 1 0 3.287661 1.343601 -0.451260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393805 0.000000 3 C 2.440643 1.406592 0.000000 4 C 2.788825 2.410956 1.408130 0.000000 5 C 2.412341 2.780981 2.435777 1.391624 0.000000 6 C 1.395348 2.416460 2.823401 2.421405 1.398278 7 H 2.158482 3.402987 3.910005 3.405672 2.160165 8 H 3.399011 3.867959 3.415950 2.147519 1.087013 9 H 3.874968 3.400945 2.164031 1.086363 2.143830 10 C 3.768045 2.475805 1.468705 2.531731 3.800515 11 C 4.950335 3.747898 2.523515 3.065680 4.451558 12 C 6.251082 4.954198 3.881180 4.531982 5.918080 13 C 6.883482 5.548079 4.613014 5.372646 6.739329 14 C 8.284731 6.925439 6.054173 6.832031 8.203528 15 C 9.087361 7.719457 6.836501 7.593583 8.977384 16 C 10.429712 9.051910 8.207636 8.976785 10.361454 17 C 11.032754 9.655715 8.857142 9.650743 11.025451 18 C 10.395838 9.046424 8.281996 9.079473 10.421741 19 C 9.045175 7.709521 6.921698 7.710832 9.043293 20 H 8.689966 7.407936 6.673764 7.445520 8.719154 21 H 11.048772 9.726036 9.011909 9.807899 11.118205 22 H 12.099503 10.719204 9.938843 10.736149 12.111652 23 H 11.108334 9.737732 8.893014 9.641840 11.021248 24 H 8.776894 7.434544 6.526878 7.242327 8.611256 25 H 6.490106 5.194635 4.352224 5.141690 6.444416 26 H 6.935271 5.673447 4.588860 5.132353 6.496123 27 H 5.160738 4.153549 2.786316 2.802815 4.146633 28 H 4.020579 2.629626 2.169499 3.458749 4.602156 29 H 2.151405 1.087748 2.155477 3.397498 3.868726 30 H 1.086919 2.151154 3.420251 3.875719 3.400679 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157734 2.488715 0.000000 9 H 3.399941 4.294517 2.459769 0.000000 10 C 4.291285 5.377835 4.676462 2.768666 0.000000 11 C 5.240225 6.310392 5.122091 2.796325 1.347171 12 C 6.663888 7.742423 6.578023 4.203209 2.490915 13 C 7.403327 8.482815 7.434241 5.097610 3.196776 14 C 8.856393 9.937885 8.886438 6.518853 4.613939 15 C 9.655056 10.740397 9.639799 7.238527 5.377609 16 C 11.029509 12.115665 11.018352 8.606645 6.743839 17 C 11.664484 12.746713 11.692522 9.297654 7.404953 18 C 11.028531 12.094842 11.097314 8.765192 6.882134 19 C 9.650562 10.713660 9.726378 7.422310 5.545718 20 H 9.285964 10.320723 9.400463 7.204544 5.406395 21 H 11.694599 12.743093 11.790231 9.511426 7.660295 22 H 12.746955 13.829270 12.774519 10.373493 8.484614 23 H 11.699682 12.781809 11.661810 9.254099 7.440770 24 H 9.305995 10.381889 9.256154 6.880460 5.105763 25 H 7.035587 8.093485 7.164910 4.961165 3.068310 26 H 7.293702 8.355342 7.090218 4.717986 3.281554 27 H 5.163759 6.178788 4.619425 2.198303 2.111735 28 H 4.833933 5.899361 5.561451 3.825649 1.089890 29 H 3.400094 4.299082 4.955704 4.302515 2.664230 30 H 2.157053 2.490353 4.301823 4.961852 4.626584 11 12 13 14 15 11 C 0.000000 12 C 1.467837 0.000000 13 C 2.490379 1.347200 0.000000 14 C 3.881044 2.523965 1.468694 0.000000 15 C 4.532909 3.066328 2.532077 1.408154 0.000000 16 C 5.918971 4.452386 3.800667 2.435711 1.391606 17 C 6.664105 5.241070 4.291156 2.823311 2.421452 18 C 6.250606 4.951104 3.767778 2.440683 2.788982 19 C 4.953321 3.748380 2.475411 1.406611 2.411033 20 H 4.965857 4.002181 2.663455 2.155406 3.397509 21 H 7.101913 5.879804 4.626249 3.420326 3.875872 22 H 7.742713 6.311289 5.377706 3.909916 3.405670 23 H 6.579480 5.123019 4.676788 3.415926 2.147533 24 H 4.204730 2.796579 2.769160 2.163969 1.086299 25 H 2.690809 2.088095 1.089863 2.169315 3.459415 26 H 2.175889 1.091458 2.111951 2.787402 2.803131 27 H 1.091512 2.175717 3.280591 4.587874 5.130406 28 H 2.088386 2.692218 3.070128 4.355396 5.150730 29 H 4.002132 4.967713 5.412002 6.681192 7.457877 30 H 5.879031 7.102711 7.663279 9.016666 9.818020 16 17 18 19 20 16 C 0.000000 17 C 1.398343 0.000000 18 C 2.412423 1.395300 0.000000 19 C 2.780943 2.416327 1.393785 0.000000 20 H 3.868682 3.400001 2.151424 1.087741 0.000000 21 H 3.400742 2.156998 1.086915 2.151206 2.472316 22 H 2.160161 1.086608 2.158447 3.402884 4.299047 23 H 1.087012 2.157760 3.399045 3.867924 4.955663 24 H 2.143864 3.400007 3.875080 3.400950 4.302429 25 H 4.602308 4.833221 4.019221 2.628071 2.354259 26 H 4.147836 5.165892 5.163273 4.155626 4.639011 27 H 6.494477 7.292807 6.935077 5.673252 5.701803 28 H 6.452770 7.039751 6.489844 5.192904 5.045655 29 H 8.731780 9.295359 8.695440 7.411951 7.130384 30 H 11.128743 11.701460 11.051213 9.726999 9.350325 21 22 23 24 25 21 H 0.000000 22 H 2.490302 0.000000 23 H 4.301816 2.488631 0.000000 24 H 4.961963 4.294548 2.459918 0.000000 25 H 4.684347 5.898614 5.562004 3.827037 0.000000 26 H 6.178291 6.181036 4.620224 2.196114 3.061656 27 H 7.793039 8.354460 7.088212 4.714757 3.526075 28 H 7.233265 8.097883 7.176056 4.974753 2.864221 29 H 9.353671 10.330633 9.415758 7.220266 5.052157 30 H 11.670974 12.750574 11.803982 9.525287 7.236010 26 27 28 29 30 26 H 0.000000 27 H 2.544123 0.000000 28 H 3.527623 3.061727 0.000000 29 H 5.701701 4.637088 2.356926 0.000000 30 H 7.792796 6.175432 4.686077 2.472162 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3297871 0.1488101 0.1463508 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.3599254986 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001685 -0.002783 -0.000076 Rot= 1.000000 0.000144 0.000000 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107137013 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021726 -0.000011692 0.000013088 2 6 0.000021294 0.000018622 -0.000033820 3 6 -0.000063518 0.000096748 0.000114670 4 6 -0.000024283 -0.000037195 -0.000030784 5 6 -0.000004017 -0.000006613 0.000009638 6 6 -0.000002063 0.000000765 0.000014317 7 1 -0.000005689 0.000001904 0.000000175 8 1 0.000008461 0.000007100 0.000001173 9 1 0.000013884 0.000026418 -0.000004306 10 6 0.002695921 -0.004400785 0.000634601 11 6 -0.002335114 0.007124616 -0.000462232 12 6 -0.002410108 -0.007111101 0.000245245 13 6 0.002758620 0.004382631 -0.000378224 14 6 -0.000035596 -0.000112760 -0.000129336 15 6 -0.000009951 0.000034615 0.000025972 16 6 0.000011718 0.000002725 -0.000010976 17 6 -0.000023157 0.000022044 -0.000006317 18 6 0.000022579 0.000008741 -0.000011409 19 6 0.000013870 -0.000016773 0.000031672 20 1 -0.000014697 0.000003469 0.000002222 21 1 -0.000008999 0.000013025 -0.000006108 22 1 -0.000001456 -0.000000897 -0.000001834 23 1 0.000009617 -0.000008232 -0.000002042 24 1 0.000005654 -0.000028403 0.000015520 25 1 -0.000130659 -0.000163840 -0.000001077 26 1 -0.000182098 -0.000786530 0.000260406 27 1 -0.000151141 0.000787772 -0.000277362 28 1 -0.000144873 0.000162042 -0.000012207 29 1 -0.000019662 -0.000000135 -0.000002133 30 1 -0.000016261 -0.000008280 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007124616 RMS 0.001368149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922859 RMS 0.000589395 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.00227 0.01185 0.01727 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02104 Eigenvalues --- 0.02148 0.02159 0.02173 0.02233 0.02339 Eigenvalues --- 0.02378 0.02485 0.02536 0.02575 0.02608 Eigenvalues --- 0.02661 0.02724 0.02772 0.02856 0.02936 Eigenvalues --- 0.03024 0.11062 0.11940 0.12056 0.12356 Eigenvalues --- 0.12853 0.13372 0.13573 0.13854 0.14618 Eigenvalues --- 0.14724 0.15393 0.15753 0.15813 0.15919 Eigenvalues --- 0.16017 0.16694 0.18939 0.20592 0.20847 Eigenvalues --- 0.21900 0.22082 0.22237 0.22757 0.23060 Eigenvalues --- 0.23966 0.25913 0.32871 0.33839 0.34052 Eigenvalues --- 0.34792 0.34866 0.34993 0.35082 0.35106 Eigenvalues --- 0.35152 0.35185 0.35203 0.35216 0.35230 Eigenvalues --- 0.35326 0.35378 0.35429 0.35742 0.36892 Eigenvalues --- 0.38602 0.41859 0.42127 0.42322 0.43118 Eigenvalues --- 0.44904 0.45622 0.46519 0.47789 0.48808 Eigenvalues --- 0.48990 0.57883 0.602591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.32878370D-05 EMin= 1.91970847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00924863 RMS(Int)= 0.00007012 Iteration 2 RMS(Cart)= 0.00024122 RMS(Int)= 0.00002206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002206 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000190 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.00002 0.00000 -0.00014 -0.00014 2.63377 R2 2.63683 -0.00001 0.00000 0.00007 0.00007 2.63689 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.65807 0.00002 0.00000 0.00020 0.00020 2.65827 R5 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66098 0.00002 0.00000 0.00020 0.00020 2.66118 R7 2.77545 -0.00010 0.00000 -0.00092 -0.00092 2.77453 R8 2.62979 -0.00002 0.00000 -0.00005 -0.00005 2.62974 R9 2.05293 -0.00003 0.00000 -0.00005 -0.00005 2.05288 R10 2.64236 -0.00001 0.00000 -0.00004 -0.00004 2.64232 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54578 0.00007 0.00000 0.00112 0.00112 2.54690 R14 2.05959 -0.00003 0.00000 -0.00008 -0.00008 2.05951 R15 2.77381 -0.00054 0.00000 -0.00352 -0.00352 2.77029 R16 2.06266 -0.00010 0.00000 -0.00037 -0.00037 2.06228 R17 2.54584 0.00008 0.00000 0.00117 0.00117 2.54701 R18 2.06256 -0.00010 0.00000 -0.00037 -0.00037 2.06218 R19 2.77543 -0.00010 0.00000 -0.00087 -0.00087 2.77456 R20 2.05954 -0.00002 0.00000 -0.00006 -0.00006 2.05949 R21 2.66102 0.00002 0.00000 0.00019 0.00019 2.66122 R22 2.65811 0.00001 0.00000 0.00020 0.00020 2.65831 R23 2.62976 -0.00003 0.00000 -0.00008 -0.00008 2.62968 R24 2.05281 -0.00003 0.00000 -0.00005 -0.00005 2.05276 R25 2.64249 -0.00003 0.00000 -0.00006 -0.00006 2.64243 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63673 0.00001 0.00000 0.00009 0.00009 2.63682 R28 2.05339 0.00000 0.00000 -0.00002 -0.00002 2.05337 R29 2.63387 -0.00001 0.00000 -0.00011 -0.00011 2.63376 R30 2.05397 -0.00002 0.00000 -0.00003 -0.00003 2.05394 R31 2.05553 -0.00001 0.00000 -0.00002 -0.00002 2.05551 A1 2.09580 0.00000 0.00000 0.00003 0.00003 2.09584 A2 2.08999 0.00001 0.00000 0.00002 0.00002 2.09001 A3 2.09739 0.00000 0.00000 -0.00005 -0.00005 2.09734 A4 2.11663 0.00000 0.00000 -0.00003 -0.00003 2.11660 A5 2.08928 0.00001 0.00000 0.00011 0.00011 2.08939 A6 2.07726 -0.00001 0.00000 -0.00008 -0.00008 2.07718 A7 2.05710 -0.00001 0.00000 -0.00005 -0.00005 2.05705 A8 2.07443 0.00000 0.00000 0.00039 0.00039 2.07482 A9 2.15166 0.00001 0.00000 -0.00034 -0.00034 2.15131 A10 2.11037 0.00000 0.00000 0.00001 0.00001 2.11038 A11 2.09073 -0.00001 0.00000 -0.00025 -0.00025 2.09047 A12 2.08199 0.00001 0.00000 0.00024 0.00024 2.08223 A13 2.10199 0.00000 0.00000 -0.00002 -0.00002 2.10197 A14 2.08712 0.00001 0.00000 0.00002 0.00002 2.08715 A15 2.09405 -0.00001 0.00000 -0.00001 -0.00001 2.09404 A16 2.08440 0.00001 0.00000 0.00005 0.00005 2.08445 A17 2.10017 0.00000 0.00000 -0.00003 -0.00003 2.10014 A18 2.09860 -0.00001 0.00000 -0.00002 -0.00002 2.09857 A19 2.22122 0.00004 0.00000 -0.00049 -0.00049 2.22072 A20 2.01016 0.00002 0.00000 0.00065 0.00065 2.01080 A21 2.05179 -0.00006 0.00000 -0.00017 -0.00017 2.05162 A22 2.17146 -0.00015 0.00000 -0.00064 -0.00075 2.17071 A23 2.08762 0.00008 0.00000 -0.00319 -0.00330 2.08432 A24 2.01873 0.00027 0.00000 0.00119 0.00108 2.01981 A25 2.17060 -0.00010 0.00000 -0.00015 -0.00025 2.17035 A26 2.01905 0.00024 0.00000 0.00071 0.00060 2.01965 A27 2.08801 0.00006 0.00000 -0.00317 -0.00327 2.08473 A28 2.22191 -0.00001 0.00000 -0.00057 -0.00057 2.22134 A29 2.05132 -0.00003 0.00000 -0.00003 -0.00003 2.05129 A30 2.00993 0.00003 0.00000 0.00059 0.00058 2.01051 A31 2.15215 -0.00003 0.00000 -0.00044 -0.00044 2.15171 A32 2.07388 0.00004 0.00000 0.00051 0.00051 2.07439 A33 2.05716 -0.00002 0.00000 -0.00008 -0.00008 2.05708 A34 2.11027 0.00001 0.00000 0.00007 0.00007 2.11034 A35 2.09068 -0.00001 0.00000 -0.00024 -0.00024 2.09044 A36 2.08215 -0.00001 0.00000 0.00016 0.00016 2.08232 A37 2.10199 0.00000 0.00000 -0.00004 -0.00004 2.10196 A38 2.08717 0.00000 0.00000 0.00001 0.00001 2.08718 A39 2.09400 0.00000 0.00000 0.00002 0.00002 2.09402 A40 2.08450 0.00000 0.00000 0.00002 0.00002 2.08452 A41 2.09849 0.00000 0.00000 0.00003 0.00003 2.09852 A42 2.10018 0.00000 0.00000 -0.00006 -0.00006 2.10013 A43 2.09570 0.00001 0.00000 0.00008 0.00008 2.09578 A44 2.09738 -0.00001 0.00000 -0.00006 -0.00006 2.09731 A45 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A46 2.11669 -0.00001 0.00000 -0.00006 -0.00006 2.11663 A47 2.07713 0.00000 0.00000 -0.00002 -0.00002 2.07711 A48 2.08935 0.00001 0.00000 0.00008 0.00008 2.08943 D1 -0.00425 0.00001 0.00000 -0.00004 -0.00004 -0.00428 D2 -3.14055 0.00001 0.00000 0.00020 0.00020 -3.14035 D3 3.13901 0.00000 0.00000 -0.00011 -0.00011 3.13891 D4 0.00271 0.00000 0.00000 0.00013 0.00013 0.00284 D5 -0.00346 0.00000 0.00000 -0.00013 -0.00013 -0.00359 D6 -3.13846 -0.00001 0.00000 -0.00002 -0.00002 -3.13848 D7 3.13646 0.00000 0.00000 -0.00006 -0.00006 3.13640 D8 0.00146 0.00000 0.00000 0.00005 0.00005 0.00151 D9 0.01210 -0.00001 0.00000 0.00033 0.00033 0.01243 D10 -3.12976 -0.00001 0.00000 0.00040 0.00040 -3.12936 D11 -3.13475 -0.00001 0.00000 0.00010 0.00010 -3.13465 D12 0.00658 -0.00001 0.00000 0.00016 0.00016 0.00674 D13 -0.01256 0.00000 0.00000 -0.00047 -0.00047 -0.01304 D14 3.11403 0.00001 0.00000 -0.00081 -0.00081 3.11322 D15 3.12930 0.00001 0.00000 -0.00054 -0.00054 3.12876 D16 -0.02729 0.00001 0.00000 -0.00088 -0.00088 -0.02817 D17 2.96093 -0.00006 0.00000 -0.00584 -0.00584 2.95509 D18 -0.17377 0.00008 0.00000 -0.00349 -0.00349 -0.17726 D19 -0.18094 -0.00007 0.00000 -0.00577 -0.00577 -0.18671 D20 2.96754 0.00008 0.00000 -0.00342 -0.00342 2.96412 D21 0.00524 0.00000 0.00000 0.00032 0.00032 0.00557 D22 3.13918 0.00000 0.00000 0.00004 0.00004 3.13922 D23 -3.12142 0.00000 0.00000 0.00066 0.00066 -3.12076 D24 0.01252 0.00000 0.00000 0.00037 0.00037 0.01289 D25 0.00296 0.00000 0.00000 -0.00002 -0.00002 0.00295 D26 3.13797 0.00000 0.00000 -0.00013 -0.00013 3.13784 D27 -3.13095 0.00000 0.00000 0.00027 0.00027 -3.13068 D28 0.00406 0.00000 0.00000 0.00016 0.00016 0.00422 D29 -3.11993 -0.00105 0.00000 0.01072 0.01069 -3.10923 D30 -0.09462 0.00110 0.00000 -0.01772 -0.01769 -0.11231 D31 0.01463 -0.00119 0.00000 0.00832 0.00830 0.02293 D32 3.03994 0.00096 0.00000 -0.02011 -0.02009 3.01985 D33 -1.06814 0.00492 0.00000 0.00000 0.00000 -1.06814 D34 2.18705 0.00284 0.00000 0.02700 0.02701 2.21406 D35 2.18560 0.00286 0.00000 0.02768 0.02770 2.21329 D36 -0.84240 0.00078 0.00000 0.05469 0.05471 -0.78769 D37 -3.11686 -0.00108 0.00000 0.01023 0.01021 -3.10665 D38 0.01719 -0.00121 0.00000 0.00788 0.00785 0.02505 D39 -0.09307 0.00108 0.00000 -0.01752 -0.01750 -0.11057 D40 3.04099 0.00096 0.00000 -0.01988 -0.01986 3.02113 D41 -0.17132 -0.00007 0.00000 -0.00683 -0.00683 -0.17815 D42 2.96915 -0.00005 0.00000 -0.00666 -0.00666 2.96249 D43 2.97765 0.00006 0.00000 -0.00452 -0.00452 2.97313 D44 -0.16506 0.00007 0.00000 -0.00435 -0.00435 -0.16941 D45 3.12880 0.00002 0.00000 -0.00023 -0.00023 3.12858 D46 -0.02678 0.00002 0.00000 -0.00069 -0.00069 -0.02747 D47 -0.01168 0.00000 0.00000 -0.00040 -0.00040 -0.01207 D48 3.11592 0.00001 0.00000 -0.00085 -0.00085 3.11507 D49 -3.12947 -0.00002 0.00000 0.00013 0.00013 -3.12934 D50 0.00646 -0.00001 0.00000 -0.00008 -0.00008 0.00638 D51 0.01106 -0.00001 0.00000 0.00029 0.00029 0.01135 D52 -3.13619 0.00000 0.00000 0.00008 0.00008 -3.13611 D53 0.00495 0.00000 0.00000 0.00024 0.00024 0.00519 D54 3.13919 0.00000 0.00000 -0.00008 -0.00008 3.13911 D55 -3.12271 0.00000 0.00000 0.00070 0.00070 -3.12201 D56 0.01152 0.00000 0.00000 0.00038 0.00038 0.01190 D57 0.00277 0.00000 0.00000 0.00003 0.00003 0.00280 D58 3.13819 0.00000 0.00000 -0.00020 -0.00020 3.13800 D59 -3.13144 0.00000 0.00000 0.00035 0.00035 -3.13108 D60 0.00399 0.00000 0.00000 0.00012 0.00012 0.00411 D61 -0.00341 0.00000 0.00000 -0.00014 -0.00014 -0.00355 D62 3.13685 0.00000 0.00000 -0.00012 -0.00012 3.13673 D63 -3.13883 0.00000 0.00000 0.00009 0.00009 -3.13874 D64 0.00143 0.00000 0.00000 0.00011 0.00011 0.00154 D65 -0.00367 0.00001 0.00000 -0.00002 -0.00002 -0.00369 D66 -3.13956 0.00000 0.00000 0.00019 0.00019 -3.13937 D67 3.13925 0.00000 0.00000 -0.00004 -0.00004 3.13921 D68 0.00336 0.00000 0.00000 0.00017 0.00017 0.00353 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.038798 0.001800 NO RMS Displacement 0.009085 0.001200 NO Predicted change in Energy=-4.220058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504641 0.778985 0.050470 2 6 0 2.364583 0.883184 1.433226 3 6 0 1.369422 0.166645 2.122446 4 6 0 0.525141 -0.674420 1.372165 5 6 0 0.663508 -0.778692 -0.008607 6 6 0 1.652517 -0.051659 -0.678235 7 1 0 1.760000 -0.138133 -1.756046 8 1 0 0.001448 -1.436242 -0.566166 9 1 0 -0.236743 -1.262410 1.876076 10 6 0 1.259026 0.327623 3.577634 11 6 0 0.262665 -0.109121 4.373234 12 6 0 0.197175 0.120956 5.819561 13 6 0 1.114110 -0.322181 6.702443 14 6 0 1.091811 -0.164805 8.162045 15 6 0 0.180250 0.671168 8.835385 16 6 0 0.193066 0.771578 10.223265 17 6 0 1.119933 0.045326 10.977424 18 6 0 2.036887 -0.780718 10.326395 19 6 0 2.022473 -0.881146 8.936365 20 1 0 2.738622 -1.528457 8.435094 21 1 0 2.765507 -1.347072 10.900590 22 1 0 1.129274 0.128703 12.060778 23 1 0 -0.518852 1.425276 10.720666 24 1 0 -0.535606 1.257534 8.266425 25 1 0 1.970838 -0.868026 6.307720 26 1 0 -0.727156 0.570462 6.186171 27 1 0 -0.626856 -0.553480 3.923498 28 1 0 2.078933 0.869904 4.048219 29 1 0 3.031365 1.533383 1.995192 30 1 0 3.280698 1.345834 -0.457232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393732 0.000000 3 C 2.440650 1.406698 0.000000 4 C 2.788850 2.411100 1.408233 0.000000 5 C 2.412389 2.781073 2.435850 1.391599 0.000000 6 C 1.395384 2.416451 2.823404 2.421352 1.398255 7 H 2.158494 3.402949 3.910005 3.405610 2.160128 8 H 3.399037 3.868038 3.416026 2.147500 1.087000 9 H 3.874961 3.400969 2.163946 1.086336 2.143937 10 C 3.767780 2.475760 1.468221 2.531160 3.799960 11 C 4.949897 3.747850 2.523292 3.065106 4.450790 12 C 6.248185 4.951624 3.878776 4.529847 5.915604 13 C 6.884395 5.548084 4.613080 5.374274 6.741635 14 C 8.287610 6.927860 6.055054 6.832518 8.204868 15 C 9.087857 7.720636 6.836097 7.591391 8.975067 16 C 10.432123 9.054984 8.208107 8.974584 10.359337 17 C 11.038750 9.661412 8.859322 9.650534 11.026341 18 C 10.404139 9.053420 8.285395 9.081570 10.425854 19 C 9.052495 7.715374 6.924870 7.713745 9.048194 20 H 8.699480 7.414990 6.678143 7.450762 8.727218 21 H 11.059534 9.734771 9.016441 9.811350 11.124390 22 H 12.106279 10.725675 9.941305 10.735755 12.112405 23 H 11.109108 9.739846 8.892643 9.638107 11.016930 24 H 8.773484 7.432620 6.524389 7.237987 8.605826 25 H 6.492363 5.194465 4.353018 5.146574 6.450820 26 H 6.937926 5.678656 4.590486 5.127634 6.490719 27 H 5.155782 4.148996 2.783431 2.801968 4.144540 28 H 4.021379 2.630582 2.169465 3.458391 4.602079 29 H 2.151395 1.087734 2.155510 3.397605 3.868805 30 H 1.086896 2.151079 3.420264 3.875721 3.400671 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157698 2.488655 0.000000 9 H 3.399959 4.294565 2.459979 0.000000 10 C 4.290816 5.377363 4.675874 2.767820 0.000000 11 C 5.239497 6.309590 5.121246 2.795583 1.347761 12 C 6.661018 7.739468 6.575765 4.201554 2.489272 13 C 7.405232 8.485109 7.437192 5.099280 3.194946 14 C 8.858766 9.940609 8.887470 6.517915 4.613814 15 C 9.653963 10.739133 9.636510 7.234956 5.378265 16 C 11.029525 12.115558 11.014673 8.602175 6.745205 17 C 11.668223 12.750866 11.691900 9.294368 7.406479 18 C 11.035449 12.102683 11.100478 8.764092 6.883260 19 C 9.657403 10.721409 9.730919 7.422743 5.546168 20 H 9.295876 10.331991 9.408683 7.207239 5.406400 21 H 11.704103 12.753941 11.795528 9.511179 7.661578 22 H 12.751030 13.833786 12.773440 10.369636 8.486468 23 H 11.697483 12.779113 11.655538 9.248244 7.442352 24 H 9.301011 10.376301 9.249840 6.875755 5.105899 25 H 7.040692 8.099476 7.172983 4.966732 3.064250 26 H 7.291772 8.352656 7.081792 4.709230 3.287606 27 H 5.159778 6.174691 4.618563 2.201524 2.110098 28 H 4.834302 5.899775 5.561187 3.824569 1.089847 29 H 3.400117 4.299084 4.955768 4.302462 2.664426 30 H 2.157036 2.490301 4.301779 4.961820 4.626451 11 12 13 14 15 11 C 0.000000 12 C 1.465975 0.000000 13 C 2.489089 1.347820 0.000000 14 C 3.878875 2.523741 1.468231 0.000000 15 C 4.530611 3.065651 2.531458 1.408255 0.000000 16 C 5.916362 4.451510 3.800108 2.435812 1.391567 17 C 6.661387 5.240301 4.290752 2.823349 2.421366 18 C 6.248121 4.950667 3.767599 2.440681 2.788940 19 C 4.951273 3.748385 2.475475 1.406716 2.411155 20 H 4.964230 4.002565 2.663873 2.155479 3.397625 21 H 7.099515 5.879481 4.626225 3.420328 3.875812 22 H 7.739890 6.310441 5.377293 3.909944 3.405595 23 H 6.576856 5.121990 4.676140 3.416011 2.147488 24 H 4.202609 2.795698 2.768231 2.163892 1.086273 25 H 2.689986 2.088603 1.089833 2.169270 3.458962 26 H 2.174470 1.091259 2.110357 2.784482 2.802117 27 H 1.091313 2.174613 3.287399 4.590225 5.126189 28 H 2.088768 2.690648 3.065429 4.355295 5.153780 29 H 4.002325 4.965217 5.410840 6.683995 7.460597 30 H 5.878675 7.099758 7.664028 9.020266 9.819403 16 17 18 19 20 16 C 0.000000 17 C 1.398313 0.000000 18 C 2.412454 1.395346 0.000000 19 C 2.781068 2.416371 1.393727 0.000000 20 H 3.868794 3.400057 2.151410 1.087728 0.000000 21 H 3.400720 2.156986 1.086897 2.151131 2.472306 22 H 2.160145 1.086598 2.158447 3.402875 4.299042 23 H 1.086994 2.157731 3.399068 3.868029 4.955756 24 H 2.143907 3.399966 3.875005 3.400962 4.302413 25 H 4.602203 4.833672 4.020165 2.629185 2.356137 26 H 4.145526 5.161745 5.158204 4.151048 4.634084 27 H 6.489616 7.291619 6.938606 5.679361 5.712401 28 H 6.457349 7.043684 6.491672 5.192623 5.043015 29 H 8.737132 9.303138 8.703619 7.418065 7.136729 30 H 11.132666 11.709465 11.061459 9.735616 9.361028 21 22 23 24 25 21 H 0.000000 22 H 2.490222 0.000000 23 H 4.301779 2.488639 0.000000 24 H 4.961869 4.294554 2.460023 0.000000 25 H 4.685663 5.899099 5.561644 3.825806 0.000000 26 H 6.172631 6.176770 4.619063 2.199140 3.059933 27 H 7.798572 8.352526 7.080157 4.706284 3.539981 28 H 7.234733 8.102613 7.181815 4.977884 2.852618 29 H 9.363430 10.339588 9.420701 7.219954 5.048701 30 H 11.684061 12.759725 11.806281 9.522298 7.237505 26 27 28 29 30 26 H 0.000000 27 H 2.528437 0.000000 28 H 3.540429 3.059880 0.000000 29 H 5.711217 4.632056 2.358442 0.000000 30 H 7.797365 6.169859 4.687199 2.472190 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384782 0.1487365 0.1462893 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.3970233724 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001211 -0.001283 0.000085 Rot= 1.000000 0.000057 -0.000005 -0.000019 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107177925 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002493 -0.000005213 -0.000002951 2 6 0.000004747 0.000006737 0.000008737 3 6 -0.000001519 0.000006792 0.000013656 4 6 -0.000011034 -0.000001695 -0.000010427 5 6 -0.000010986 -0.000011771 0.000014912 6 6 0.000005760 0.000010301 -0.000003346 7 1 -0.000001039 -0.000001048 -0.000001221 8 1 0.000003108 0.000000009 -0.000003160 9 1 0.000005350 -0.000001360 0.000003639 10 6 0.002734265 -0.004600263 0.000768181 11 6 -0.002690974 0.009351349 -0.001476288 12 6 -0.002913499 -0.009325515 0.001241638 13 6 0.002788226 0.004569475 -0.000544542 14 6 0.000008950 -0.000008565 -0.000028466 15 6 -0.000005308 0.000007958 -0.000002013 16 6 0.000002382 -0.000003033 -0.000006614 17 6 0.000000264 0.000006352 0.000000934 18 6 0.000002063 -0.000000170 0.000001282 19 6 0.000003304 0.000001389 -0.000004231 20 1 -0.000000441 0.000007726 -0.000001247 21 1 -0.000000570 0.000004936 -0.000000099 22 1 -0.000000791 0.000002889 0.000003763 23 1 0.000000923 -0.000001586 0.000005136 24 1 0.000008031 -0.000000711 0.000004284 25 1 -0.000000303 -0.000010681 0.000001662 26 1 0.000031568 0.000006273 0.000072202 27 1 0.000043485 -0.000017778 -0.000037092 28 1 -0.000000970 0.000008273 -0.000012483 29 1 -0.000003931 -0.000000312 -0.000001596 30 1 -0.000003553 -0.000000758 -0.000004251 ------------------------------------------------------------------- Cartesian Forces: Max 0.009351349 RMS 0.001673507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005568697 RMS 0.000654730 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.09D-05 DEPred=-4.22D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 1.1345D+00 2.4237D-01 Trust test= 9.69D-01 RLast= 8.08D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00227 0.01244 0.01728 0.01818 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02109 Eigenvalues --- 0.02148 0.02159 0.02174 0.02233 0.02335 Eigenvalues --- 0.02376 0.02486 0.02536 0.02575 0.02608 Eigenvalues --- 0.02658 0.02725 0.02774 0.02859 0.02937 Eigenvalues --- 0.03020 0.10953 0.11939 0.12050 0.12351 Eigenvalues --- 0.12846 0.13371 0.13569 0.13857 0.14617 Eigenvalues --- 0.14724 0.15393 0.15753 0.15812 0.15919 Eigenvalues --- 0.16017 0.16692 0.18938 0.20592 0.20847 Eigenvalues --- 0.21900 0.22082 0.22237 0.22756 0.23060 Eigenvalues --- 0.23966 0.25912 0.32870 0.33820 0.34038 Eigenvalues --- 0.34793 0.34865 0.34994 0.35082 0.35106 Eigenvalues --- 0.35151 0.35185 0.35203 0.35216 0.35230 Eigenvalues --- 0.35326 0.35378 0.35422 0.35739 0.36891 Eigenvalues --- 0.38602 0.41859 0.42127 0.42322 0.43118 Eigenvalues --- 0.44904 0.45622 0.46519 0.47788 0.48808 Eigenvalues --- 0.48990 0.57884 0.602721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.37156273D-07 EMin= 1.91884014D-03 Quartic linear search produced a step of -0.02370. Iteration 1 RMS(Cart)= 0.00138416 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63377 0.00000 0.00000 0.00000 0.00001 2.63378 R2 2.63689 0.00000 0.00000 -0.00001 -0.00001 2.63688 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65827 0.00000 0.00000 0.00002 0.00002 2.65829 R5 2.05552 0.00000 0.00000 -0.00001 -0.00001 2.05551 R6 2.66118 0.00000 0.00000 0.00002 0.00002 2.66120 R7 2.77453 -0.00002 0.00002 -0.00009 -0.00007 2.77447 R8 2.62974 0.00000 0.00000 -0.00002 -0.00002 2.62972 R9 2.05288 0.00000 0.00000 -0.00001 -0.00001 2.05287 R10 2.64232 0.00001 0.00000 0.00004 0.00004 2.64236 R11 2.05413 0.00000 0.00000 -0.00001 0.00000 2.05413 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54690 0.00008 -0.00003 0.00019 0.00016 2.54706 R14 2.05951 0.00000 0.00000 0.00000 0.00000 2.05952 R15 2.77029 -0.00001 0.00008 -0.00021 -0.00013 2.77017 R16 2.06228 -0.00001 0.00001 -0.00004 -0.00004 2.06225 R17 2.54701 0.00003 -0.00003 0.00011 0.00009 2.54710 R18 2.06218 0.00000 0.00001 -0.00001 -0.00001 2.06218 R19 2.77456 -0.00003 0.00002 -0.00009 -0.00007 2.77449 R20 2.05949 0.00000 0.00000 0.00001 0.00001 2.05950 R21 2.66122 0.00000 0.00000 0.00001 0.00001 2.66123 R22 2.65831 0.00000 0.00000 -0.00001 -0.00001 2.65829 R23 2.62968 0.00000 0.00000 0.00000 0.00000 2.62968 R24 2.05276 -0.00001 0.00000 -0.00002 -0.00002 2.05274 R25 2.64243 -0.00001 0.00000 -0.00002 -0.00002 2.64241 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63682 0.00000 0.00000 0.00001 0.00001 2.63683 R28 2.05337 0.00000 0.00000 0.00001 0.00001 2.05338 R29 2.63376 0.00001 0.00000 0.00001 0.00001 2.63378 R30 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R31 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05549 A1 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A2 2.09001 0.00000 0.00000 0.00003 0.00003 2.09004 A3 2.09734 0.00000 0.00000 -0.00003 -0.00003 2.09731 A4 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A5 2.08939 0.00000 0.00000 0.00002 0.00001 2.08940 A6 2.07718 0.00000 0.00000 -0.00002 -0.00001 2.07716 A7 2.05705 0.00000 0.00000 0.00000 0.00000 2.05706 A8 2.07482 -0.00001 -0.00001 -0.00006 -0.00007 2.07475 A9 2.15131 0.00001 0.00001 0.00006 0.00007 2.15138 A10 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A11 2.09047 0.00000 0.00001 -0.00002 -0.00001 2.09046 A12 2.08223 0.00001 -0.00001 0.00002 0.00002 2.08225 A13 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A14 2.08715 0.00001 0.00000 0.00005 0.00005 2.08720 A15 2.09404 -0.00001 0.00000 -0.00005 -0.00005 2.09399 A16 2.08445 0.00000 0.00000 0.00001 0.00001 2.08446 A17 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A18 2.09857 0.00000 0.00000 -0.00001 -0.00001 2.09856 A19 2.22072 0.00002 0.00001 0.00008 0.00009 2.22081 A20 2.01080 -0.00002 -0.00002 -0.00013 -0.00014 2.01066 A21 2.05162 0.00000 0.00000 0.00005 0.00005 2.05167 A22 2.17071 0.00012 0.00002 0.00004 0.00006 2.17077 A23 2.08432 0.00026 0.00008 -0.00057 -0.00049 2.08383 A24 2.01981 -0.00006 -0.00003 0.00059 0.00057 2.02037 A25 2.17035 0.00007 0.00001 -0.00028 -0.00027 2.17008 A26 2.01965 -0.00001 -0.00001 0.00101 0.00100 2.02065 A27 2.08473 0.00026 0.00008 -0.00070 -0.00062 2.08412 A28 2.22134 0.00000 0.00001 -0.00006 -0.00005 2.22129 A29 2.05129 0.00000 0.00000 0.00006 0.00006 2.05135 A30 2.01051 0.00000 -0.00001 0.00000 -0.00001 2.01050 A31 2.15171 0.00000 0.00001 -0.00003 -0.00002 2.15169 A32 2.07439 0.00000 -0.00001 0.00003 0.00002 2.07442 A33 2.05708 0.00000 0.00000 -0.00001 0.00000 2.05708 A34 2.11034 0.00000 0.00000 0.00000 0.00000 2.11033 A35 2.09044 0.00000 0.00001 0.00000 0.00001 2.09045 A36 2.08232 0.00000 0.00000 0.00000 0.00000 2.08231 A37 2.10196 0.00000 0.00000 0.00001 0.00001 2.10197 A38 2.08718 0.00000 0.00000 0.00004 0.00004 2.08722 A39 2.09402 -0.00001 0.00000 -0.00005 -0.00005 2.09397 A40 2.08452 0.00000 0.00000 -0.00001 -0.00001 2.08451 A41 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09852 A42 2.10013 0.00000 0.00000 0.00001 0.00002 2.10014 A43 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A44 2.09731 0.00000 0.00000 -0.00002 -0.00001 2.09730 A45 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A46 2.11663 0.00000 0.00000 0.00000 0.00000 2.11663 A47 2.07711 0.00000 0.00000 -0.00002 -0.00002 2.07709 A48 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 D1 -0.00428 0.00000 0.00000 0.00005 0.00005 -0.00423 D2 -3.14035 0.00000 0.00000 0.00006 0.00005 -3.14030 D3 3.13891 0.00000 0.00000 -0.00002 -0.00002 3.13889 D4 0.00284 0.00000 0.00000 -0.00002 -0.00002 0.00282 D5 -0.00359 0.00000 0.00000 -0.00008 -0.00007 -0.00366 D6 -3.13848 0.00000 0.00000 -0.00004 -0.00004 -3.13851 D7 3.13640 0.00000 0.00000 0.00000 0.00000 3.13641 D8 0.00151 0.00000 0.00000 0.00004 0.00004 0.00155 D9 0.01243 0.00000 -0.00001 -0.00002 -0.00003 0.01240 D10 -3.12936 0.00000 -0.00001 0.00000 -0.00001 -3.12937 D11 -3.13465 0.00000 0.00000 -0.00002 -0.00002 -3.13467 D12 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D13 -0.01304 0.00000 0.00001 0.00000 0.00001 -0.01302 D14 3.11322 0.00000 0.00002 -0.00007 -0.00005 3.11316 D15 3.12876 0.00000 0.00001 -0.00002 0.00000 3.12876 D16 -0.02817 0.00000 0.00002 -0.00009 -0.00007 -0.02824 D17 2.95509 0.00000 0.00014 0.00009 0.00023 2.95531 D18 -0.17726 0.00001 0.00008 0.00067 0.00075 -0.17651 D19 -0.18671 0.00000 0.00014 0.00011 0.00025 -0.18647 D20 2.96412 0.00001 0.00008 0.00069 0.00077 2.96489 D21 0.00557 0.00000 -0.00001 -0.00003 -0.00003 0.00553 D22 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D23 -3.12076 0.00000 -0.00002 0.00005 0.00003 -3.12073 D24 0.01289 0.00000 -0.00001 0.00007 0.00006 0.01296 D25 0.00295 0.00000 0.00000 0.00006 0.00006 0.00301 D26 3.13784 0.00000 0.00000 0.00002 0.00003 3.13787 D27 -3.13068 0.00000 -0.00001 0.00004 0.00003 -3.13064 D28 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D29 -3.10923 -0.00140 -0.00025 0.00008 -0.00017 -3.10940 D30 -0.11231 0.00142 0.00042 0.00062 0.00103 -0.11128 D31 0.02293 -0.00141 -0.00020 -0.00051 -0.00071 0.02222 D32 3.01985 0.00141 0.00048 0.00003 0.00050 3.02035 D33 -1.06814 0.00557 0.00000 0.00000 0.00000 -1.06814 D34 2.21406 0.00282 -0.00064 -0.00026 -0.00090 2.21315 D35 2.21329 0.00282 -0.00066 -0.00043 -0.00109 2.21221 D36 -0.78769 0.00007 -0.00130 -0.00070 -0.00199 -0.78968 D37 -3.10665 -0.00142 -0.00024 -0.00064 -0.00088 -3.10753 D38 0.02505 -0.00142 -0.00019 -0.00089 -0.00108 0.02397 D39 -0.11057 0.00140 0.00041 -0.00024 0.00018 -0.11039 D40 3.02113 0.00140 0.00047 -0.00049 -0.00002 3.02112 D41 -0.17815 0.00000 0.00016 -0.00164 -0.00148 -0.17963 D42 2.96249 0.00000 0.00016 -0.00146 -0.00130 2.96118 D43 2.97313 0.00000 0.00011 -0.00140 -0.00129 2.97184 D44 -0.16941 0.00000 0.00010 -0.00121 -0.00111 -0.17053 D45 3.12858 0.00000 0.00001 -0.00005 -0.00004 3.12853 D46 -0.02747 0.00000 0.00002 -0.00020 -0.00018 -0.02765 D47 -0.01207 0.00000 0.00001 -0.00023 -0.00022 -0.01229 D48 3.11507 0.00000 0.00002 -0.00038 -0.00036 3.11471 D49 -3.12934 0.00000 0.00000 0.00003 0.00003 -3.12931 D50 0.00638 0.00000 0.00000 0.00004 0.00004 0.00642 D51 0.01135 0.00000 -0.00001 0.00020 0.00019 0.01154 D52 -3.13611 0.00000 0.00000 0.00021 0.00021 -3.13590 D53 0.00519 0.00000 -0.00001 0.00012 0.00011 0.00531 D54 3.13911 0.00000 0.00000 0.00004 0.00004 3.13915 D55 -3.12201 0.00000 -0.00002 0.00027 0.00025 -3.12176 D56 0.01190 0.00000 -0.00001 0.00019 0.00018 0.01208 D57 0.00280 0.00000 0.00000 0.00003 0.00003 0.00283 D58 3.13800 0.00000 0.00000 -0.00002 -0.00001 3.13798 D59 -3.13108 0.00000 -0.00001 0.00011 0.00010 -3.13099 D60 0.00411 0.00000 0.00000 0.00006 0.00006 0.00417 D61 -0.00355 0.00000 0.00000 -0.00006 -0.00006 -0.00360 D62 3.13673 0.00000 0.00000 -0.00008 -0.00008 3.13665 D63 -3.13874 0.00000 0.00000 -0.00001 -0.00002 -3.13875 D64 0.00154 0.00000 0.00000 -0.00004 -0.00004 0.00150 D65 -0.00369 0.00000 0.00000 -0.00006 -0.00006 -0.00375 D66 -3.13937 0.00000 0.00000 -0.00007 -0.00007 -3.13945 D67 3.13921 0.00000 0.00000 -0.00003 -0.00003 3.13918 D68 0.00353 0.00000 0.00000 -0.00004 -0.00005 0.00348 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004888 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-1.958296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504455 0.779931 0.051060 2 6 0 2.363906 0.883931 1.433784 3 6 0 1.369014 0.166661 2.122653 4 6 0 0.525502 -0.674904 1.372049 5 6 0 0.664353 -0.778967 -0.008681 6 6 0 1.653073 -0.051186 -0.677963 7 1 0 1.760914 -0.137487 -1.755753 8 1 0 0.002926 -1.436893 -0.566543 9 1 0 -0.236097 -1.263476 1.875703 10 6 0 1.258158 0.327513 3.577785 11 6 0 0.262002 -0.110113 4.373305 12 6 0 0.196135 0.119714 5.819586 13 6 0 1.113514 -0.322980 6.702298 14 6 0 1.091675 -0.165091 8.161816 15 6 0 0.181295 0.672289 8.835015 16 6 0 0.194434 0.773118 10.222864 17 6 0 1.120534 0.046009 10.977123 18 6 0 2.036431 -0.781309 10.326218 19 6 0 2.021677 -0.882187 8.936218 20 1 0 2.737031 -1.530427 8.435029 21 1 0 2.764498 -1.348284 10.900493 22 1 0 1.130126 0.129736 12.060455 23 1 0 -0.516573 1.427862 10.720196 24 1 0 -0.533779 1.259502 8.265972 25 1 0 1.970126 -0.868974 6.307508 26 1 0 -0.727859 0.569228 6.187029 27 1 0 -0.626416 -0.556066 3.923013 28 1 0 2.077293 0.870976 4.048353 29 1 0 3.030069 1.534531 1.996014 30 1 0 3.280261 1.347343 -0.456397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393735 0.000000 3 C 2.440661 1.406708 0.000000 4 C 2.788872 2.411121 1.408244 0.000000 5 C 2.412407 2.781082 2.435846 1.391590 0.000000 6 C 1.395378 2.416444 2.823402 2.421360 1.398274 7 H 2.158491 3.402947 3.910004 3.405613 2.160140 8 H 3.399028 3.868044 3.416045 2.147522 1.086997 9 H 3.874979 3.400980 2.163945 1.086333 2.143936 10 C 3.767722 2.475685 1.468186 2.531184 3.799952 11 C 4.950008 3.747920 2.523393 3.065284 4.450961 12 C 6.248210 4.951618 3.878809 4.529955 5.915704 13 C 6.884047 5.547733 4.612827 5.374120 6.741432 14 C 8.286941 6.927151 6.054623 6.832379 8.204662 15 C 9.086613 7.719249 6.835360 7.591395 8.974991 16 C 10.430812 9.053552 8.207365 8.974592 10.359262 17 C 11.037787 9.660404 8.858777 9.650453 11.026177 18 C 10.403624 9.052935 8.285081 9.081376 10.425581 19 C 9.052169 7.715102 6.924646 7.713506 9.047884 20 H 8.699585 7.415239 6.678148 7.450400 8.726793 21 H 11.059255 9.734568 9.016257 9.811105 11.124064 22 H 12.105251 10.724604 9.940741 10.735690 12.112255 23 H 11.107515 9.738093 8.891783 9.638226 11.016963 24 H 8.771866 7.430775 6.523441 7.238106 8.605856 25 H 6.492113 5.194316 4.352801 5.146198 6.450379 26 H 6.938470 5.679029 4.591087 5.128627 6.491741 27 H 5.155508 4.148719 2.783050 2.801510 4.144151 28 H 4.021083 2.630263 2.169340 3.458381 4.601982 29 H 2.151404 1.087730 2.155507 3.397615 3.868810 30 H 1.086896 2.151103 3.420289 3.875744 3.400679 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157681 2.488614 0.000000 9 H 3.399974 4.294576 2.460035 0.000000 10 C 4.290776 5.377324 4.675916 2.767874 0.000000 11 C 5.239643 6.309742 5.121481 2.795777 1.347848 12 C 6.661082 7.739538 6.575941 4.201696 2.489327 13 C 7.404947 8.484819 7.437086 5.099215 3.194784 14 C 8.858320 9.940162 8.887469 6.518025 4.613428 15 C 9.653305 10.738497 9.636896 7.235567 5.377451 16 C 11.028831 12.114880 11.015086 8.602800 6.744416 17 C 11.667651 12.750291 11.692061 9.294679 7.405971 18 C 11.035037 12.102250 11.100323 8.764022 6.883063 19 C 9.657065 10.721046 9.730649 7.422520 5.546093 20 H 9.295683 10.331753 9.408101 7.206629 5.406646 21 H 11.703775 12.753579 11.795213 9.510920 7.661554 22 H 12.750431 13.833181 12.773644 10.369994 8.485941 23 H 11.696707 12.778363 11.656207 9.249163 7.441403 24 H 9.300225 10.375556 9.250509 6.876741 5.104776 25 H 7.040319 8.099075 7.172515 4.966280 3.064289 26 H 7.292589 8.353515 7.083029 4.710431 3.287984 27 H 5.159453 6.174377 4.618229 2.200967 2.109861 28 H 4.834087 5.899554 5.561162 3.824666 1.089849 29 H 3.400113 4.299088 4.955770 4.302460 2.664313 30 H 2.157015 2.490274 4.301747 4.961839 4.626400 11 12 13 14 15 11 C 0.000000 12 C 1.465908 0.000000 13 C 2.488893 1.347866 0.000000 14 C 3.878684 2.523717 1.468196 0.000000 15 C 4.530510 3.065677 2.531418 1.408260 0.000000 16 C 5.916248 4.451493 3.800069 2.435815 1.391568 17 C 6.661221 5.240242 4.290727 2.823358 2.421368 18 C 6.247902 4.950582 3.767578 2.440681 2.788936 19 C 4.951033 3.748307 2.475454 1.406708 2.411150 20 H 4.963935 4.002456 2.663849 2.155453 3.397606 21 H 7.099276 5.879381 4.626212 3.420326 3.875803 22 H 7.739731 6.310379 5.377274 3.909960 3.405599 23 H 6.576820 5.122028 4.676124 3.416031 2.147513 24 H 4.202614 2.795835 2.768195 2.163890 1.086261 25 H 2.689739 2.088688 1.089841 2.169236 3.458859 26 H 2.175068 1.091256 2.110021 2.783831 2.801610 27 H 1.091295 2.174916 3.287264 4.590441 5.127282 28 H 2.088878 2.690803 3.065588 4.354935 5.152323 29 H 4.002320 4.965139 5.410420 6.683054 7.458614 30 H 5.878783 7.099780 7.663660 9.019477 9.817823 16 17 18 19 20 16 C 0.000000 17 C 1.398305 0.000000 18 C 2.412443 1.395349 0.000000 19 C 2.781063 2.416382 1.393734 0.000000 20 H 3.868782 3.400067 2.151422 1.087721 0.000000 21 H 3.400699 2.156975 1.086891 2.151140 2.472336 22 H 2.160139 1.086604 2.158464 3.402897 4.299069 23 H 1.086995 2.157695 3.399042 3.868024 4.955744 24 H 2.143896 3.399950 3.874985 3.400944 4.302381 25 H 4.602126 4.833665 4.020214 2.629249 2.356270 26 H 4.144896 5.160942 5.157338 4.150253 4.633305 27 H 6.490658 7.292106 6.938482 5.678995 5.711430 28 H 6.455952 7.042998 6.491788 5.193063 5.044295 29 H 8.735081 9.301740 8.703031 7.417804 7.137279 30 H 11.130978 11.708257 11.060880 9.735300 9.361309 21 22 23 24 25 21 H 0.000000 22 H 2.490226 0.000000 23 H 4.301734 2.488582 0.000000 24 H 4.961843 4.294538 2.460052 0.000000 25 H 4.685753 5.899104 5.561559 3.825642 0.000000 26 H 6.171722 6.175953 4.618603 2.199125 3.059748 27 H 7.798149 8.353067 7.081647 4.708095 3.539174 28 H 7.235274 8.101873 7.179955 4.975637 2.853541 29 H 9.363274 10.338095 9.418142 7.217273 5.048693 30 H 11.683808 12.758418 11.804180 9.520207 7.237329 26 27 28 29 30 26 H 0.000000 27 H 2.530285 0.000000 28 H 3.540320 3.059772 0.000000 29 H 5.711256 4.631825 2.358004 0.000000 30 H 7.797794 6.169629 4.686878 2.472237 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3378279 0.1487454 0.1463098 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.4069647869 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000150 0.000015 0.000006 Rot= 1.000000 -0.000002 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.107178098 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003362 -0.000000566 -0.000003469 2 6 -0.000002417 0.000000385 0.000005654 3 6 -0.000000653 -0.000004564 -0.000007764 4 6 0.000000734 -0.000002965 -0.000002932 5 6 -0.000000134 -0.000001232 0.000000722 6 6 -0.000001028 -0.000001715 0.000002306 7 1 -0.000001227 -0.000001010 0.000000003 8 1 -0.000000828 -0.000001951 0.000000842 9 1 0.000000271 -0.000001091 0.000000464 10 6 0.002674194 -0.004563671 0.000865897 11 6 -0.002635597 0.009296313 -0.001618208 12 6 -0.002801367 -0.009283562 0.001366118 13 6 0.002775609 0.004553258 -0.000597464 14 6 0.000000174 0.000002451 -0.000003306 15 6 -0.000000957 -0.000000811 0.000002478 16 6 -0.000000106 0.000001920 -0.000000826 17 6 0.000002918 -0.000000962 0.000001207 18 6 0.000001541 0.000002410 -0.000002417 19 6 0.000003172 0.000001318 0.000005904 20 1 0.000001220 0.000000779 -0.000000634 21 1 0.000002789 0.000002173 0.000000180 22 1 0.000000979 0.000002254 -0.000000714 23 1 -0.000000098 0.000000634 -0.000000089 24 1 -0.000001159 -0.000000048 -0.000001811 25 1 0.000000329 0.000002082 -0.000001071 26 1 -0.000004880 -0.000003473 -0.000011583 27 1 -0.000006192 0.000003039 0.000002370 28 1 -0.000000775 -0.000001626 0.000000276 29 1 -0.000001258 0.000000433 -0.000001519 30 1 -0.000001891 -0.000000203 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.009296313 RMS 0.001664688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005557744 RMS 0.000653169 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-07 DEPred=-1.96D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 4.52D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00193 0.00228 0.01250 0.01728 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02120 Eigenvalues --- 0.02149 0.02160 0.02175 0.02234 0.02339 Eigenvalues --- 0.02388 0.02487 0.02536 0.02575 0.02608 Eigenvalues --- 0.02659 0.02725 0.02773 0.02859 0.02937 Eigenvalues --- 0.03031 0.11360 0.11950 0.12116 0.12418 Eigenvalues --- 0.12908 0.13531 0.13572 0.13872 0.14616 Eigenvalues --- 0.14777 0.15409 0.15756 0.15812 0.15920 Eigenvalues --- 0.16017 0.16713 0.18961 0.20591 0.20853 Eigenvalues --- 0.21901 0.22078 0.22237 0.22755 0.23062 Eigenvalues --- 0.23966 0.25887 0.32877 0.33835 0.34037 Eigenvalues --- 0.34798 0.34864 0.35017 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35203 0.35217 0.35230 Eigenvalues --- 0.35326 0.35379 0.35428 0.35739 0.36889 Eigenvalues --- 0.38565 0.41860 0.42131 0.42333 0.43130 Eigenvalues --- 0.44906 0.45631 0.46518 0.47828 0.48808 Eigenvalues --- 0.48990 0.58030 0.604761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.98560949D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85790 0.14210 Iteration 1 RMS(Cart)= 0.00020678 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R2 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65829 0.00000 0.00000 0.00000 -0.00001 2.65829 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66120 0.00000 0.00000 0.00000 0.00000 2.66119 R7 2.77447 0.00001 0.00001 0.00000 0.00001 2.77448 R8 2.62972 0.00000 0.00000 -0.00001 0.00000 2.62972 R9 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R10 2.64236 0.00000 -0.00001 0.00000 0.00000 2.64235 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54706 -0.00002 -0.00002 0.00000 -0.00002 2.54704 R14 2.05952 0.00000 0.00000 0.00000 0.00000 2.05951 R15 2.77017 0.00000 0.00002 0.00000 0.00002 2.77019 R16 2.06225 0.00000 0.00000 0.00000 0.00001 2.06225 R17 2.54710 0.00000 -0.00001 0.00001 -0.00001 2.54709 R18 2.06218 0.00000 0.00000 0.00000 0.00000 2.06217 R19 2.77449 0.00000 0.00001 -0.00001 0.00000 2.77449 R20 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R21 2.66123 0.00000 0.00000 0.00000 0.00000 2.66123 R22 2.65829 0.00000 0.00000 0.00000 0.00001 2.65830 R23 2.62968 0.00000 0.00000 0.00000 0.00000 2.62968 R24 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R25 2.64241 0.00000 0.00000 0.00000 0.00001 2.64242 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63378 0.00000 0.00000 0.00000 0.00000 2.63377 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A2 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09732 A4 2.11660 0.00000 0.00000 -0.00001 -0.00001 2.11660 A5 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A6 2.07716 0.00000 0.00000 0.00001 0.00001 2.07718 A7 2.05706 0.00000 0.00000 0.00001 0.00001 2.05706 A8 2.07475 0.00000 0.00001 -0.00002 -0.00001 2.07473 A9 2.15138 0.00000 -0.00001 0.00001 0.00000 2.15139 A10 2.11037 0.00000 0.00000 0.00000 0.00000 2.11037 A11 2.09046 0.00000 0.00000 -0.00001 0.00000 2.09046 A12 2.08225 0.00000 0.00000 0.00001 0.00000 2.08226 A13 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A14 2.08720 0.00000 -0.00001 0.00000 0.00000 2.08720 A15 2.09399 0.00000 0.00001 0.00000 0.00001 2.09400 A16 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A17 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A18 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A19 2.22081 0.00000 -0.00001 0.00001 0.00000 2.22081 A20 2.01066 0.00000 0.00002 -0.00001 0.00001 2.01067 A21 2.05167 0.00000 -0.00001 0.00000 -0.00001 2.05167 A22 2.17077 0.00009 -0.00001 -0.00003 -0.00004 2.17073 A23 2.08383 0.00033 0.00007 -0.00002 0.00005 2.08387 A24 2.02037 -0.00010 -0.00008 0.00004 -0.00004 2.02034 A25 2.17008 0.00011 0.00004 0.00003 0.00006 2.17014 A26 2.02065 -0.00012 -0.00014 -0.00001 -0.00015 2.02050 A27 2.08412 0.00034 0.00009 -0.00001 0.00007 2.08419 A28 2.22129 0.00000 0.00001 -0.00001 -0.00001 2.22129 A29 2.05135 0.00000 -0.00001 0.00000 -0.00001 2.05135 A30 2.01050 0.00000 0.00000 0.00001 0.00001 2.01051 A31 2.15169 0.00000 0.00000 -0.00001 0.00000 2.15169 A32 2.07442 0.00000 0.00000 0.00001 0.00001 2.07442 A33 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 A34 2.11033 0.00000 0.00000 0.00000 0.00000 2.11034 A35 2.09045 0.00000 0.00000 0.00000 0.00000 2.09044 A36 2.08231 0.00000 0.00000 0.00000 0.00000 2.08232 A37 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A38 2.08722 0.00000 -0.00001 0.00000 0.00000 2.08722 A39 2.09397 0.00000 0.00001 0.00000 0.00000 2.09397 A40 2.08451 0.00000 0.00000 0.00000 0.00000 2.08451 A41 2.09852 0.00000 0.00000 -0.00001 0.00000 2.09851 A42 2.10014 0.00000 0.00000 0.00001 0.00000 2.10015 A43 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A44 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A45 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11663 0.00000 0.00000 0.00000 0.00000 2.11664 A47 2.07709 0.00000 0.00000 -0.00001 0.00000 2.07709 A48 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 D1 -0.00423 0.00000 -0.00001 0.00000 0.00000 -0.00423 D2 -3.14030 0.00000 -0.00001 0.00000 -0.00001 -3.14030 D3 3.13889 0.00000 0.00000 0.00000 0.00001 3.13889 D4 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D5 -0.00366 0.00000 0.00001 0.00000 0.00001 -0.00365 D6 -3.13851 0.00000 0.00000 -0.00001 0.00000 -3.13851 D7 3.13641 0.00000 0.00000 0.00000 0.00000 3.13640 D8 0.00155 0.00000 -0.00001 -0.00001 -0.00001 0.00154 D9 0.01240 0.00000 0.00000 0.00000 0.00000 0.01241 D10 -3.12937 0.00000 0.00000 0.00000 0.00000 -3.12936 D11 -3.13467 0.00000 0.00000 0.00000 0.00000 -3.13467 D12 0.00674 0.00000 0.00000 0.00001 0.00001 0.00675 D13 -0.01302 0.00000 0.00000 0.00000 0.00000 -0.01303 D14 3.11316 0.00000 0.00001 0.00001 0.00001 3.11318 D15 3.12876 0.00000 0.00000 -0.00001 -0.00001 3.12875 D16 -0.02824 0.00000 0.00001 0.00000 0.00001 -0.02823 D17 2.95531 0.00000 -0.00003 0.00007 0.00004 2.95536 D18 -0.17651 0.00000 -0.00011 0.00004 -0.00007 -0.17658 D19 -0.18647 0.00000 -0.00003 0.00008 0.00004 -0.18642 D20 2.96489 0.00000 -0.00011 0.00005 -0.00006 2.96483 D21 0.00553 0.00000 0.00000 0.00000 0.00001 0.00554 D22 3.13921 0.00000 0.00000 0.00001 0.00001 3.13923 D23 -3.12073 0.00000 0.00000 0.00000 -0.00001 -3.12073 D24 0.01296 0.00000 -0.00001 0.00001 0.00000 0.01295 D25 0.00301 0.00000 -0.00001 0.00000 -0.00001 0.00300 D26 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D27 -3.13064 0.00000 0.00000 -0.00001 -0.00002 -3.13066 D28 0.00422 0.00000 0.00000 -0.00001 -0.00001 0.00421 D29 -3.10940 -0.00140 0.00002 0.00001 0.00003 -3.10937 D30 -0.11128 0.00140 -0.00015 -0.00005 -0.00020 -0.11147 D31 0.02222 -0.00140 0.00010 0.00004 0.00014 0.02237 D32 3.02035 0.00140 -0.00007 -0.00002 -0.00009 3.02027 D33 -1.06814 0.00556 0.00000 0.00000 0.00000 -1.06814 D34 2.21315 0.00282 0.00013 0.00000 0.00013 2.21328 D35 2.21221 0.00282 0.00015 0.00006 0.00022 2.21242 D36 -0.78968 0.00009 0.00028 0.00006 0.00035 -0.78934 D37 -3.10753 -0.00140 0.00013 -0.00003 0.00009 -3.10744 D38 0.02397 -0.00140 0.00015 -0.00003 0.00013 0.02410 D39 -0.11039 0.00140 -0.00003 -0.00003 -0.00006 -0.11045 D40 3.02112 0.00140 0.00000 -0.00002 -0.00002 3.02109 D41 -0.17963 0.00000 0.00021 0.00001 0.00022 -0.17941 D42 2.96118 0.00000 0.00018 0.00001 0.00019 2.96138 D43 2.97184 0.00000 0.00018 0.00001 0.00019 2.97203 D44 -0.17053 0.00000 0.00016 0.00000 0.00016 -0.17037 D45 3.12853 0.00000 0.00001 0.00000 0.00000 3.12853 D46 -0.02765 0.00000 0.00003 -0.00002 0.00001 -0.02764 D47 -0.01229 0.00000 0.00003 0.00000 0.00003 -0.01226 D48 3.11471 0.00000 0.00005 -0.00001 0.00004 3.11475 D49 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12932 D50 0.00642 0.00000 -0.00001 -0.00001 -0.00001 0.00641 D51 0.01154 0.00000 -0.00003 0.00000 -0.00003 0.01151 D52 -3.13590 0.00000 -0.00003 -0.00001 -0.00004 -3.13595 D53 0.00531 0.00000 -0.00002 0.00000 -0.00002 0.00529 D54 3.13915 0.00000 -0.00001 0.00000 -0.00001 3.13915 D55 -3.12176 0.00000 -0.00004 0.00001 -0.00002 -3.12179 D56 0.01208 0.00000 -0.00003 0.00001 -0.00001 0.01207 D57 0.00283 0.00000 0.00000 0.00000 0.00000 0.00282 D58 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D59 -3.13099 0.00000 -0.00001 0.00000 -0.00001 -3.13100 D60 0.00417 0.00000 -0.00001 0.00000 -0.00001 0.00416 D61 -0.00360 0.00000 0.00001 0.00000 0.00000 -0.00360 D62 3.13665 0.00000 0.00001 0.00000 0.00001 3.13666 D63 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D64 0.00150 0.00000 0.00001 0.00000 0.00001 0.00151 D65 -0.00375 0.00000 0.00001 0.00000 0.00001 -0.00374 D66 -3.13945 0.00000 0.00001 0.00001 0.00003 -3.13942 D67 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D68 0.00348 0.00000 0.00001 0.00001 0.00002 0.00350 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.202341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4067 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4082 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4682 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3478 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4659 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0913 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3479 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0913 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4682 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4083 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4067 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0863 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0823 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7504 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1672 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2724 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.714 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0128 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8607 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8741 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2651 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9154 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7747 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3042 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4339 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5878 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9768 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4309 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3293 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2387 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2432 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.2023 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5522 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3757 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3944 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7589 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3365 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7748 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.4112 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.2707 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5339 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1932 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2828 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8553 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8619 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9132 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7737 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3078 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4339 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5889 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9757 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4336 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2361 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3293 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0793 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1662 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7544 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2741 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0085 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7166 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2423 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9258 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.845 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1615 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2096 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8235 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7028 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0889 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7107 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.2995 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6036 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3861 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7462 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.3711 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.2645 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.6182 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 169.327 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -10.1136 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -10.6838 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 169.8756 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.317 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8637 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8044 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7423 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1724 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7867 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3726 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2417 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.1558 -DE/DX = -0.0014 ! ! D30 D(3,10,11,27) -6.3756 -DE/DX = 0.0014 ! ! D31 D(28,10,11,12) 1.2733 -DE/DX = -0.0014 ! ! D32 D(28,10,11,27) 173.0535 -DE/DX = 0.0014 ! ! D33 D(10,11,12,13) -61.2 -DE/DX = 0.0056 ! ! D34 D(10,11,12,26) 126.8044 -DE/DX = 0.0028 ! ! D35 D(27,11,12,13) 126.75 -DE/DX = 0.0028 ! ! D36 D(27,11,12,26) -45.2455 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -178.0486 -DE/DX = -0.0014 ! ! D38 D(11,12,13,25) 1.3736 -DE/DX = -0.0014 ! ! D39 D(26,12,13,14) -6.3249 -DE/DX = 0.0014 ! ! D40 D(26,12,13,25) 173.0973 -DE/DX = 0.0014 ! ! D41 D(12,13,14,15) -10.2921 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 169.6634 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 170.2741 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -9.7704 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.2516 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.5843 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7043 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4598 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.2965 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3681 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6614 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.674 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3042 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8602 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8637 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6923 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.162 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7932 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.3923 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2389 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2064 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7168 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8373 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0859 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2148 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8771 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8616 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01512342 RMS(Int)= 0.00369303 Iteration 2 RMS(Cart)= 0.00012843 RMS(Int)= 0.00369263 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369263 Iteration 1 RMS(Cart)= 0.00763464 RMS(Int)= 0.00187580 Iteration 2 RMS(Cart)= 0.00386692 RMS(Int)= 0.00209727 Iteration 3 RMS(Cart)= 0.00196214 RMS(Int)= 0.00234935 Iteration 4 RMS(Cart)= 0.00099655 RMS(Int)= 0.00250264 Iteration 5 RMS(Cart)= 0.00050638 RMS(Int)= 0.00258577 Iteration 6 RMS(Cart)= 0.00025737 RMS(Int)= 0.00262924 Iteration 7 RMS(Cart)= 0.00013082 RMS(Int)= 0.00265163 Iteration 8 RMS(Cart)= 0.00006650 RMS(Int)= 0.00266308 Iteration 9 RMS(Cart)= 0.00003381 RMS(Int)= 0.00266892 Iteration 10 RMS(Cart)= 0.00001719 RMS(Int)= 0.00267190 Iteration 11 RMS(Cart)= 0.00000874 RMS(Int)= 0.00267341 Iteration 12 RMS(Cart)= 0.00000444 RMS(Int)= 0.00267418 Iteration 13 RMS(Cart)= 0.00000226 RMS(Int)= 0.00267457 Iteration 14 RMS(Cart)= 0.00000115 RMS(Int)= 0.00267477 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.00267487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.531173 0.757430 0.071500 2 6 0 2.380448 0.859588 1.453295 3 6 0 1.364287 0.161345 2.130621 4 6 0 0.509759 -0.659379 1.369439 5 6 0 0.658766 -0.761568 -0.010374 6 6 0 1.668809 -0.052757 -0.668133 7 1 0 1.784473 -0.137581 -1.745232 8 1 0 -0.011543 -1.403251 -0.576523 9 1 0 -0.268759 -1.233282 1.864122 10 6 0 1.243812 0.319463 3.585298 11 6 0 0.231434 -0.099570 4.370298 12 6 0 0.165440 0.109377 5.819761 13 6 0 1.099939 -0.314926 6.693529 14 6 0 1.087721 -0.159793 8.153458 15 6 0 0.165454 0.656656 8.836166 16 6 0 0.188795 0.755616 10.224017 17 6 0 1.137120 0.047543 10.968768 18 6 0 2.064869 -0.758778 10.308326 19 6 0 2.039896 -0.857816 8.918338 20 1 0 2.764600 -1.489686 8.409695 21 1 0 2.810134 -1.310768 10.875132 22 1 0 1.154564 0.129797 12.052116 23 1 0 -0.531763 1.394061 10.728773 24 1 0 -0.567234 1.229125 8.274506 25 1 0 1.964530 -0.841804 6.290200 26 1 0 -0.759482 0.552514 6.192582 27 1 0 -0.657477 -0.538883 3.914472 28 1 0 2.070149 0.843593 4.065155 29 1 0 3.055292 1.493838 2.023824 30 1 0 3.323475 1.309894 -0.426931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393741 0.000000 3 C 2.440681 1.406733 0.000000 4 C 2.788926 2.411176 1.408263 0.000000 5 C 2.412461 2.781126 2.435855 1.391592 0.000000 6 C 1.395397 2.416456 2.823402 2.421380 1.398301 7 H 2.158499 3.402955 3.910006 3.405634 2.160164 8 H 3.399100 3.868104 3.416065 2.147526 1.087013 9 H 3.875055 3.401056 2.163989 1.086355 2.143957 10 C 3.767744 2.475704 1.468196 2.531204 3.799968 11 C 4.950042 3.747953 2.523407 3.065290 4.450970 12 C 6.249734 4.953292 3.879392 4.529338 5.915436 13 C 6.859275 5.520801 4.595307 5.367765 6.733234 14 C 8.260927 6.899455 6.037730 6.826899 8.197212 15 C 9.078885 7.710653 6.829851 7.589632 8.973070 16 C 10.419230 9.041002 8.199878 8.972669 10.356905 17 C 11.008987 9.630655 8.841798 9.645748 11.019303 18 C 10.359003 9.007234 8.259073 9.073695 10.414062 19 C 9.006494 7.667615 6.896973 7.704971 9.035413 20 H 8.638838 7.352426 6.641803 7.439014 8.709894 21 H 11.003351 9.678125 8.984657 9.801747 11.109646 22 H 12.075767 10.694410 9.923761 10.731177 12.105536 23 H 11.106951 9.736587 8.890602 9.638388 11.017866 24 H 8.781340 7.440048 6.528265 7.239221 8.608436 25 H 6.445996 5.144256 4.320728 5.134543 6.434958 26 H 6.952557 5.693355 4.600319 5.132482 6.497299 27 H 5.159104 4.152361 2.785673 2.802527 4.145660 28 H 4.021101 2.630276 2.169360 3.458414 4.602008 29 H 2.151410 1.087745 2.155560 3.397690 3.868869 30 H 1.086919 2.151122 3.420330 3.875820 3.400757 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157732 2.488670 0.000000 9 H 3.400018 4.294620 2.460040 0.000000 10 C 4.290785 5.377336 4.675940 2.767911 0.000000 11 C 5.239658 6.309760 5.121490 2.795785 1.347858 12 C 6.661769 7.740243 6.575090 4.199802 2.489949 13 C 7.388262 8.468336 7.434615 5.102929 3.175571 14 C 8.841357 9.923206 8.886346 6.522895 4.595883 15 C 9.648577 10.733965 9.637077 7.236698 5.371050 16 C 11.021925 12.108134 11.016012 8.605400 6.736163 17 C 11.649473 12.731816 11.692647 9.301161 7.389247 18 C 11.006270 12.072810 11.099854 8.773571 6.858269 19 C 9.627370 10.690917 9.729250 7.431879 5.519154 20 H 9.255943 10.291325 9.405666 7.218832 5.372209 21 H 11.667569 12.716207 11.794525 9.522809 7.632346 22 H 12.731948 13.814307 12.774685 10.376852 8.469413 23 H 11.697233 12.779345 11.657843 9.249548 7.438862 24 H 9.306659 10.382367 9.250887 6.873541 5.108429 25 H 7.009168 8.068241 7.167424 4.973027 3.030590 26 H 7.302901 8.364020 7.085564 4.708019 3.296275 27 H 5.162189 6.177088 4.618810 2.199370 2.111874 28 H 4.834101 5.899568 5.561198 3.824716 1.089867 29 H 3.400135 4.299103 4.955846 4.302558 2.664360 30 H 2.157062 2.490306 4.301846 4.961937 4.626438 11 12 13 14 15 11 C 0.000000 12 C 1.465932 0.000000 13 C 2.489595 1.347885 0.000000 14 C 3.879324 2.523727 1.468199 0.000000 15 C 4.529924 3.065651 2.531428 1.408281 0.000000 16 C 5.916012 4.451477 3.800077 2.435827 1.391571 17 C 6.661961 5.240255 4.290738 2.823367 2.421394 18 C 6.249497 4.950630 3.767605 2.440708 2.788994 19 C 4.952792 3.748364 2.475485 1.406739 2.411205 20 H 4.966496 4.002549 2.663903 2.155503 3.397679 21 H 7.101377 5.879456 4.626259 3.420374 3.875884 22 H 7.740485 6.310391 5.377287 3.909970 3.405621 23 H 6.575988 5.122002 4.676139 3.416056 2.147519 24 H 4.200732 2.795786 2.768221 2.163937 1.086285 25 H 2.690828 2.088728 1.089859 2.169255 3.458902 26 H 2.174362 1.091258 2.112071 2.786498 2.802657 27 H 1.091300 2.174295 3.295729 4.599829 5.131237 28 H 2.088909 2.691771 3.031803 4.322751 5.140560 29 H 4.002381 4.967606 5.375982 6.646672 7.447150 30 H 5.878836 7.101802 7.634469 8.987862 9.808404 16 17 18 19 20 16 C 0.000000 17 C 1.398336 0.000000 18 C 2.412499 1.395369 0.000000 19 C 2.781103 2.416390 1.393735 0.000000 20 H 3.868839 3.400091 2.151429 1.087737 0.000000 21 H 3.400781 2.157024 1.086914 2.151156 2.472340 22 H 2.160163 1.086606 2.158478 3.402904 4.299090 23 H 1.087012 2.157749 3.399116 3.868081 4.955817 24 H 2.143918 3.400002 3.875068 3.401025 4.302479 25 H 4.602163 4.833689 4.020236 2.629268 2.356294 26 H 4.146438 5.163724 5.160987 4.153949 4.637382 27 H 6.496327 7.302573 6.952761 5.693524 5.729019 28 H 6.440405 7.011713 6.445526 5.142869 4.980109 29 H 8.718081 9.261921 8.642233 7.354973 7.054450 30 H 11.116481 11.672003 11.004964 9.678874 9.286332 21 22 23 24 25 21 H 0.000000 22 H 2.490268 0.000000 23 H 4.301836 2.488633 0.000000 24 H 4.961948 4.294584 2.460059 0.000000 25 H 4.685785 5.899130 5.561610 3.825709 0.000000 26 H 6.175779 6.178705 4.619208 2.197537 3.061681 27 H 7.814788 8.363723 7.084262 4.705730 3.551164 28 H 7.180852 8.070895 7.174732 4.982275 2.793304 29 H 9.288249 10.297573 9.415575 7.229370 4.984671 30 H 11.613269 12.720984 11.803376 9.532007 7.183062 26 27 28 29 30 26 H 0.000000 27 H 2.528109 0.000000 28 H 3.552110 3.061681 0.000000 29 H 5.728624 4.635856 2.358040 0.000000 30 H 7.814225 6.173633 4.686907 2.472237 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3193329 0.1494828 0.1466032 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.7896658051 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001592 -0.002766 -0.000068 Rot= 1.000000 0.000142 0.000000 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107831731 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023409 -0.000017616 0.000014600 2 6 0.000024601 0.000013395 -0.000035586 3 6 -0.000061823 0.000092748 0.000128838 4 6 -0.000026000 -0.000033366 -0.000035644 5 6 -0.000007140 -0.000004255 0.000011376 6 6 0.000004503 0.000007288 0.000012858 7 1 -0.000004554 0.000001704 0.000000257 8 1 0.000009447 0.000006812 0.000001569 9 1 0.000013767 0.000027420 -0.000005898 10 6 0.002442098 -0.004281522 0.000535854 11 6 -0.002129113 0.006925060 -0.000373057 12 6 -0.002180522 -0.006916073 0.000174602 13 6 0.002486894 0.004268245 -0.000303296 14 6 -0.000034403 -0.000118631 -0.000141134 15 6 -0.000015626 0.000037046 0.000030359 16 6 0.000006712 0.000003219 -0.000012903 17 6 -0.000019470 0.000019803 -0.000008280 18 6 0.000022815 0.000009391 -0.000012825 19 6 0.000018860 -0.000016163 0.000036790 20 1 -0.000013634 0.000005734 0.000001912 21 1 -0.000010581 0.000011773 -0.000004541 22 1 -0.000001768 -0.000000183 -0.000001351 23 1 0.000009144 -0.000008855 -0.000001883 24 1 0.000010681 -0.000026530 0.000014392 25 1 -0.000126165 -0.000172519 0.000017225 26 1 -0.000148603 -0.000767639 0.000239606 27 1 -0.000120144 0.000770037 -0.000254439 28 1 -0.000137881 0.000171954 -0.000028179 29 1 -0.000020588 0.000000694 -0.000002575 30 1 -0.000014915 -0.000008972 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006925060 RMS 0.001315885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004677122 RMS 0.000559874 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.00228 0.01250 0.01728 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02115 Eigenvalues --- 0.02148 0.02159 0.02174 0.02234 0.02339 Eigenvalues --- 0.02387 0.02486 0.02536 0.02574 0.02608 Eigenvalues --- 0.02658 0.02723 0.02771 0.02855 0.02937 Eigenvalues --- 0.03031 0.11378 0.11950 0.12121 0.12427 Eigenvalues --- 0.12908 0.13537 0.13571 0.13872 0.14617 Eigenvalues --- 0.14776 0.15410 0.15758 0.15813 0.15920 Eigenvalues --- 0.16017 0.16716 0.18962 0.20592 0.20853 Eigenvalues --- 0.21901 0.22078 0.22237 0.22755 0.23061 Eigenvalues --- 0.23966 0.25887 0.32877 0.33840 0.34040 Eigenvalues --- 0.34798 0.34864 0.35017 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35203 0.35217 0.35230 Eigenvalues --- 0.35326 0.35379 0.35429 0.35741 0.36893 Eigenvalues --- 0.38565 0.41860 0.42131 0.42333 0.43130 Eigenvalues --- 0.44906 0.45631 0.46518 0.47828 0.48808 Eigenvalues --- 0.48990 0.58030 0.604761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.49166689D-05 EMin= 1.93322006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00876000 RMS(Int)= 0.00006049 Iteration 2 RMS(Cart)= 0.00020746 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001897 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000191 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 -0.00002 0.00000 -0.00015 -0.00015 2.63363 R2 2.63692 -0.00001 0.00000 0.00004 0.00004 2.63696 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.65834 0.00002 0.00000 0.00023 0.00023 2.65857 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66123 0.00002 0.00000 0.00021 0.00021 2.66144 R7 2.77449 -0.00011 0.00000 -0.00101 -0.00101 2.77348 R8 2.62973 -0.00002 0.00000 -0.00006 -0.00006 2.62967 R9 2.05291 -0.00003 0.00000 -0.00005 -0.00005 2.05286 R10 2.64241 0.00000 0.00000 0.00001 0.00001 2.64242 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54708 0.00009 0.00000 0.00124 0.00124 2.54832 R14 2.05955 -0.00003 0.00000 -0.00008 -0.00008 2.05947 R15 2.77021 -0.00050 0.00000 -0.00343 -0.00343 2.76678 R16 2.06226 -0.00011 0.00000 -0.00040 -0.00040 2.06186 R17 2.54713 0.00011 0.00000 0.00119 0.00119 2.54833 R18 2.06218 -0.00010 0.00000 -0.00036 -0.00036 2.06182 R19 2.77449 -0.00011 0.00000 -0.00090 -0.00090 2.77359 R20 2.05954 -0.00002 0.00000 -0.00005 -0.00005 2.05948 R21 2.66127 0.00002 0.00000 0.00020 0.00020 2.66147 R22 2.65835 0.00002 0.00000 0.00017 0.00017 2.65852 R23 2.62969 -0.00003 0.00000 -0.00008 -0.00008 2.62960 R24 2.05278 -0.00003 0.00000 -0.00009 -0.00009 2.05269 R25 2.64247 -0.00003 0.00000 -0.00007 -0.00007 2.64240 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63687 0.00001 0.00000 0.00007 0.00007 2.63694 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63378 -0.00001 0.00000 -0.00008 -0.00008 2.63369 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R31 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 A1 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A2 2.09003 0.00001 0.00000 0.00005 0.00005 2.09008 A3 2.09733 0.00000 0.00000 -0.00006 -0.00006 2.09727 A4 2.11659 0.00001 0.00000 0.00004 0.00004 2.11663 A5 2.08939 0.00000 0.00000 0.00011 0.00011 2.08950 A6 2.07719 -0.00001 0.00000 -0.00015 -0.00015 2.07704 A7 2.05708 -0.00001 0.00000 -0.00010 -0.00010 2.05698 A8 2.07473 -0.00002 0.00000 0.00024 0.00024 2.07497 A9 2.15137 0.00003 0.00000 -0.00013 -0.00013 2.15124 A10 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A11 2.09048 -0.00001 0.00000 -0.00019 -0.00019 2.09029 A12 2.08225 0.00001 0.00000 0.00018 0.00018 2.08243 A13 2.10196 0.00000 0.00000 0.00002 0.00002 2.10198 A14 2.08718 0.00001 0.00000 0.00005 0.00005 2.08723 A15 2.09401 -0.00001 0.00000 -0.00007 -0.00007 2.09394 A16 2.08448 0.00001 0.00000 0.00003 0.00003 2.08451 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.09856 -0.00001 0.00000 -0.00003 -0.00003 2.09853 A19 2.22081 0.00006 0.00000 -0.00022 -0.00022 2.22059 A20 2.01066 -0.00001 0.00000 0.00031 0.00031 2.01096 A21 2.05169 -0.00005 0.00000 -0.00011 -0.00012 2.05157 A22 2.17167 -0.00010 0.00000 -0.00013 -0.00022 2.17145 A23 2.08712 0.00005 0.00000 -0.00317 -0.00326 2.08386 A24 2.01940 0.00024 0.00000 0.00096 0.00087 2.02027 A25 2.17109 -0.00005 0.00000 -0.00015 -0.00024 2.17085 A26 2.01955 0.00021 0.00000 0.00116 0.00106 2.02061 A27 2.08747 0.00003 0.00000 -0.00334 -0.00343 2.08404 A28 2.22128 0.00000 0.00000 -0.00040 -0.00040 2.22088 A29 2.05137 -0.00002 0.00000 0.00006 0.00005 2.05142 A30 2.01050 0.00001 0.00000 0.00032 0.00032 2.01082 A31 2.15167 -0.00002 0.00000 -0.00034 -0.00034 2.15134 A32 2.07442 0.00004 0.00000 0.00042 0.00042 2.07484 A33 2.05709 -0.00002 0.00000 -0.00008 -0.00008 2.05701 A34 2.11032 0.00001 0.00000 0.00006 0.00006 2.11038 A35 2.09046 -0.00001 0.00000 -0.00019 -0.00019 2.09027 A36 2.08231 0.00000 0.00000 0.00012 0.00012 2.08243 A37 2.10196 0.00000 0.00000 -0.00002 -0.00002 2.10194 A38 2.08720 0.00000 0.00000 0.00003 0.00003 2.08724 A39 2.09399 -0.00001 0.00000 -0.00001 -0.00001 2.09398 A40 2.08453 0.00000 0.00000 0.00002 0.00002 2.08455 A41 2.09851 0.00000 0.00000 0.00005 0.00005 2.09856 A42 2.10013 0.00000 0.00000 -0.00007 -0.00007 2.10006 A43 2.09577 0.00001 0.00000 0.00007 0.00007 2.09584 A44 2.09732 -0.00001 0.00000 -0.00008 -0.00008 2.09723 A45 2.09010 0.00000 0.00000 0.00001 0.00001 2.09012 A46 2.11663 -0.00001 0.00000 -0.00005 -0.00005 2.11658 A47 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07708 A48 2.08944 0.00001 0.00000 0.00008 0.00008 2.08951 D1 -0.00423 0.00001 0.00000 0.00015 0.00015 -0.00408 D2 -3.14030 0.00001 0.00000 0.00033 0.00033 -3.13998 D3 3.13889 0.00000 0.00000 -0.00006 -0.00006 3.13883 D4 0.00282 0.00000 0.00000 0.00012 0.00012 0.00294 D5 -0.00365 0.00000 0.00000 -0.00017 -0.00017 -0.00382 D6 -3.13851 -0.00001 0.00000 -0.00011 -0.00011 -3.13862 D7 3.13640 0.00000 0.00000 0.00004 0.00004 3.13644 D8 0.00154 0.00000 0.00000 0.00010 0.00010 0.00164 D9 0.01241 -0.00001 0.00000 0.00006 0.00006 0.01246 D10 -3.12936 -0.00001 0.00000 0.00022 0.00022 -3.12914 D11 -3.13467 -0.00001 0.00000 -0.00012 -0.00012 -3.13479 D12 0.00675 -0.00001 0.00000 0.00005 0.00005 0.00679 D13 -0.01303 0.00000 0.00000 -0.00025 -0.00025 -0.01327 D14 3.11318 0.00001 0.00000 -0.00040 -0.00040 3.11277 D15 3.12875 0.00001 0.00000 -0.00042 -0.00042 3.12833 D16 -0.02823 0.00001 0.00000 -0.00057 -0.00057 -0.02880 D17 2.95536 -0.00005 0.00000 -0.00228 -0.00228 2.95308 D18 -0.17658 0.00009 0.00000 0.00068 0.00068 -0.17590 D19 -0.18642 -0.00006 0.00000 -0.00211 -0.00211 -0.18853 D20 2.96483 0.00008 0.00000 0.00085 0.00085 2.96568 D21 0.00554 0.00000 0.00000 0.00023 0.00023 0.00577 D22 3.13923 0.00000 0.00000 0.00004 0.00004 3.13927 D23 -3.12073 0.00000 0.00000 0.00038 0.00038 -3.12035 D24 0.01295 0.00000 0.00000 0.00020 0.00020 0.01315 D25 0.00300 0.00000 0.00000 -0.00001 -0.00001 0.00298 D26 3.13787 0.00000 0.00000 -0.00007 -0.00007 3.13779 D27 -3.13066 0.00000 0.00000 0.00018 0.00018 -3.13048 D28 0.00421 0.00000 0.00000 0.00011 0.00011 0.00433 D29 -3.12523 -0.00099 0.00000 0.01050 0.01048 -3.11475 D30 -0.09561 0.00105 0.00000 -0.01563 -0.01561 -0.11122 D31 0.00651 -0.00113 0.00000 0.00749 0.00747 0.01398 D32 3.03612 0.00090 0.00000 -0.01865 -0.01862 3.01750 D33 -1.00531 0.00468 0.00000 0.00000 0.00000 -1.00531 D34 2.24521 0.00270 0.00000 0.02517 0.02519 2.27039 D35 2.24434 0.00273 0.00000 0.02546 0.02547 2.26981 D36 -0.78833 0.00075 0.00000 0.05063 0.05066 -0.73767 D37 -3.12329 -0.00103 0.00000 0.00918 0.00916 -3.11414 D38 0.00825 -0.00115 0.00000 0.00678 0.00676 0.01501 D39 -0.09459 0.00103 0.00000 -0.01664 -0.01661 -0.11121 D40 3.03695 0.00090 0.00000 -0.01904 -0.01901 3.01794 D41 -0.17941 -0.00006 0.00000 -0.00549 -0.00549 -0.18490 D42 2.96138 -0.00005 0.00000 -0.00505 -0.00505 2.95632 D43 2.97203 0.00006 0.00000 -0.00314 -0.00314 2.96890 D44 -0.17037 0.00008 0.00000 -0.00270 -0.00270 -0.17307 D45 3.12853 0.00002 0.00000 -0.00011 -0.00011 3.12842 D46 -0.02764 0.00002 0.00000 -0.00049 -0.00049 -0.02813 D47 -0.01226 0.00000 0.00000 -0.00054 -0.00054 -0.01280 D48 3.11475 0.00000 0.00000 -0.00092 -0.00092 3.11383 D49 -3.12932 -0.00002 0.00000 -0.00005 -0.00005 -3.12936 D50 0.00641 -0.00001 0.00000 -0.00006 -0.00006 0.00635 D51 0.01151 -0.00001 0.00000 0.00037 0.00037 0.01188 D52 -3.13595 0.00000 0.00000 0.00035 0.00035 -3.13559 D53 0.00529 0.00000 0.00000 0.00037 0.00037 0.00566 D54 3.13915 0.00000 0.00000 0.00005 0.00005 3.13920 D55 -3.12179 0.00000 0.00000 0.00076 0.00076 -3.12103 D56 0.01207 0.00000 0.00000 0.00044 0.00044 0.01250 D57 0.00282 0.00000 0.00000 -0.00001 -0.00001 0.00281 D58 3.13798 0.00000 0.00000 -0.00021 -0.00021 3.13778 D59 -3.13100 0.00000 0.00000 0.00031 0.00031 -3.13069 D60 0.00416 0.00000 0.00000 0.00011 0.00011 0.00427 D61 -0.00360 0.00000 0.00000 -0.00016 -0.00016 -0.00376 D62 3.13666 0.00000 0.00000 -0.00017 -0.00017 3.13649 D63 -3.13875 0.00000 0.00000 0.00003 0.00003 -3.13872 D64 0.00151 0.00000 0.00000 0.00003 0.00003 0.00153 D65 -0.00374 0.00001 0.00000 -0.00002 -0.00002 -0.00376 D66 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D67 3.13918 0.00000 0.00000 -0.00002 -0.00002 3.13917 D68 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.040911 0.001800 NO RMS Displacement 0.008621 0.001200 NO Predicted change in Energy=-3.793153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528794 0.756582 0.068482 2 6 0 2.383452 0.854923 1.451048 3 6 0 1.367761 0.157416 2.130093 4 6 0 0.508156 -0.658675 1.369441 5 6 0 0.651717 -0.756828 -0.011212 6 6 0 1.661323 -0.048788 -0.670484 7 1 0 1.772726 -0.130547 -1.748266 8 1 0 -0.022389 -1.394877 -0.576930 9 1 0 -0.269845 -1.232138 1.865386 10 6 0 1.252724 0.311399 3.585112 11 6 0 0.240155 -0.105470 4.372141 12 6 0 0.173897 0.109905 5.818814 13 6 0 1.109443 -0.309534 6.694782 14 6 0 1.091650 -0.156903 8.154436 15 6 0 0.165269 0.657054 8.834765 16 6 0 0.182870 0.753991 10.222799 17 6 0 1.129631 0.046724 10.970236 18 6 0 2.061649 -0.756776 10.312288 19 6 0 2.042367 -0.854009 8.922127 20 1 0 2.770347 -1.483648 8.415445 21 1 0 2.805808 -1.307944 10.881299 22 1 0 1.142771 0.127497 12.053753 23 1 0 -0.540764 1.390444 10.725622 24 1 0 -0.565786 1.229358 8.270903 25 1 0 1.977731 -0.831555 6.293159 26 1 0 -0.760367 0.530865 6.193472 27 1 0 -0.656750 -0.524854 3.913717 28 1 0 2.081602 0.832398 4.063906 29 1 0 3.061998 1.485622 2.021090 30 1 0 3.320735 1.308367 -0.431224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393659 0.000000 3 C 2.440745 1.406857 0.000000 4 C 2.788983 2.411302 1.408374 0.000000 5 C 2.412504 2.781160 2.435928 1.391562 0.000000 6 C 1.395420 2.416415 2.823460 2.421374 1.398307 7 H 2.158520 3.402902 3.910062 3.405606 2.160149 8 H 3.399098 3.868122 3.416154 2.147518 1.086998 9 H 3.875081 3.401101 2.163951 1.086327 2.144019 10 C 3.767391 2.475519 1.467660 2.530736 3.799456 11 C 4.949999 3.748182 2.523368 3.064975 4.450554 12 C 6.247404 4.951219 3.877400 4.527622 5.913437 13 C 6.859957 5.520490 4.595776 5.370540 6.736463 14 C 8.263322 6.901301 6.038853 6.828499 8.199467 15 C 9.079861 7.712248 6.829953 7.588134 8.971454 16 C 10.421782 9.044135 8.200717 8.971253 10.355548 17 C 11.014072 9.635361 8.844042 9.646713 11.021174 18 C 10.365522 9.012364 8.262296 9.077305 10.419335 19 C 9.012083 7.671623 6.899985 7.709411 9.041454 20 H 8.645738 7.356727 6.645750 7.446091 8.719255 21 H 11.011631 9.684318 8.988819 9.806946 11.117132 22 H 12.081537 10.699804 9.926256 10.731977 12.107293 23 H 11.108492 9.739381 8.890778 9.635208 11.014190 24 H 8.779502 7.439666 6.526654 7.235205 8.603527 25 H 6.447670 5.143429 4.322180 5.141258 6.442746 26 H 6.955935 5.699052 4.602113 5.127907 6.492321 27 H 5.155153 4.148656 2.783065 2.801473 4.143786 28 H 4.021087 2.630332 2.169055 3.458204 4.601825 29 H 2.151391 1.087728 2.155563 3.397759 3.868886 30 H 1.086896 2.151060 3.420401 3.875855 3.400749 6 7 8 9 10 6 C 0.000000 7 H 1.086604 0.000000 8 H 2.157682 2.488573 0.000000 9 H 3.400053 4.294657 2.460209 0.000000 10 C 4.290313 5.376861 4.675456 2.767342 0.000000 11 C 5.239370 6.309420 5.121016 2.795228 1.348514 12 C 6.659475 7.737879 6.573313 4.198521 2.488753 13 C 7.390514 8.470952 7.438871 5.106535 3.174293 14 C 8.843949 9.926130 8.888781 6.523952 4.596082 15 C 9.648116 10.733348 9.634606 7.233990 5.372233 16 C 11.022427 12.108528 11.013352 8.602094 6.737905 17 C 11.653247 12.735983 11.693691 9.300124 7.390890 18 C 11.012846 12.080256 11.105199 8.775647 6.859318 19 C 9.633885 10.698288 9.735904 7.435516 5.519550 20 H 9.265142 10.301803 9.416479 7.225600 5.371917 21 H 11.676429 12.726328 11.802426 9.526388 7.633392 22 H 12.736019 13.818797 12.775343 10.375304 8.471351 23 H 11.695802 12.777461 11.652227 9.244193 7.440955 24 H 9.302799 10.377944 9.244784 6.868565 5.109429 25 H 7.014639 8.074524 7.177460 4.981690 3.027457 26 H 7.301675 8.362130 7.077530 4.699055 3.302157 27 H 5.158972 6.173806 4.617929 2.201274 2.110305 28 H 4.834001 5.899492 5.561015 3.824278 1.089827 29 H 3.400129 4.299101 4.955848 4.302515 2.664289 30 H 2.157027 2.490262 4.301772 4.961940 4.626183 11 12 13 14 15 11 C 0.000000 12 C 1.464117 0.000000 13 C 2.488366 1.348516 0.000000 14 C 3.877299 2.523606 1.467721 0.000000 15 C 4.527920 3.065193 2.530867 1.408387 0.000000 16 C 5.913726 4.450844 3.799544 2.435926 1.391527 17 C 6.659518 5.239710 4.290318 2.823408 2.421308 18 C 6.247190 4.950358 3.767369 2.440711 2.788951 19 C 4.950823 3.748447 2.475452 1.406829 2.411315 20 H 4.964832 4.002931 2.664175 2.155552 3.397774 21 H 7.099130 5.879285 4.626164 3.420382 3.875818 22 H 7.737968 6.309793 5.376866 3.910009 3.405558 23 H 6.573759 5.121258 4.675551 3.416146 2.147483 24 H 4.199006 2.795183 2.767443 2.163880 1.086238 25 H 2.690107 2.089298 1.089831 2.169021 3.458430 26 H 2.173295 1.091066 2.110397 2.783590 2.801635 27 H 1.091088 2.173083 3.301533 4.601738 5.127313 28 H 2.089387 2.690918 3.028302 4.323328 5.144334 29 H 4.002726 4.965524 5.373867 6.648165 7.450082 30 H 5.878880 7.099428 7.634617 8.990517 9.810185 16 17 18 19 20 16 C 0.000000 17 C 1.398300 0.000000 18 C 2.412516 1.395409 0.000000 19 C 2.781212 2.416435 1.393691 0.000000 20 H 3.868927 3.400139 2.151420 1.087716 0.000000 21 H 3.400735 2.156990 1.086891 2.151105 2.472360 22 H 2.160161 1.086604 2.158467 3.402898 4.299079 23 H 1.086991 2.157693 3.399110 3.868169 4.955883 24 H 2.143912 3.399920 3.874970 3.401025 4.302450 25 H 4.601908 4.833808 4.020700 2.629858 2.357449 26 H 4.144269 5.159841 5.156204 4.149549 4.632642 27 H 6.491912 7.301528 6.955946 5.698925 5.738453 28 H 6.445410 7.015763 6.447337 5.142744 4.977383 29 H 8.723113 9.267776 8.647139 7.357841 7.056161 30 H 11.120330 11.678440 11.012409 9.684795 9.293107 21 22 23 24 25 21 H 0.000000 22 H 2.490147 0.000000 23 H 4.301753 2.488626 0.000000 24 H 4.961825 4.294557 2.460126 0.000000 25 H 4.686543 5.899270 5.561189 3.824698 0.000000 26 H 6.170457 6.174751 4.618169 2.200335 3.059952 27 H 7.819829 8.362059 7.076996 4.697936 3.563186 28 H 7.182088 8.075640 7.180995 4.986489 2.783721 29 H 9.293704 10.304478 9.421137 7.230951 4.979509 30 H 11.622538 12.728419 11.806486 9.530913 7.183331 26 27 28 29 30 26 H 0.000000 27 H 2.514470 0.000000 28 H 3.564094 3.059945 0.000000 29 H 5.738537 4.631752 2.358171 0.000000 30 H 7.819623 6.169246 4.687023 2.472288 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3271362 0.1494199 0.1465203 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.8113213486 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000985 -0.001333 0.000081 Rot= 1.000000 0.000060 -0.000007 -0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.107868580 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003473 -0.000004160 -0.000011124 2 6 0.000001165 0.000003919 0.000022828 3 6 -0.000002324 -0.000011710 -0.000007541 4 6 -0.000005004 -0.000010308 -0.000022013 5 6 -0.000003138 -0.000002550 0.000007878 6 6 0.000003549 0.000000948 0.000008260 7 1 0.000000070 -0.000000528 -0.000000088 8 1 -0.000000748 0.000000039 0.000000597 9 1 0.000004778 0.000001981 -0.000000418 10 6 0.002383600 -0.004394387 0.000775203 11 6 -0.002415980 0.008992524 -0.001433066 12 6 -0.002514060 -0.008992537 0.001203402 13 6 0.002486628 0.004405454 -0.000493252 14 6 -0.000000207 0.000000439 -0.000037924 15 6 -0.000007824 -0.000002210 0.000010726 16 6 -0.000001852 0.000004039 -0.000006701 17 6 0.000004271 -0.000002816 0.000006964 18 6 0.000003876 0.000001850 -0.000010590 19 6 0.000010074 0.000001160 0.000025097 20 1 -0.000000865 -0.000000398 -0.000002314 21 1 0.000001580 0.000001131 0.000000459 22 1 -0.000003095 0.000004930 -0.000001019 23 1 -0.000000758 0.000001439 0.000002548 24 1 0.000000454 0.000001835 -0.000005983 25 1 0.000001716 -0.000003721 0.000003848 26 1 0.000026995 0.000013565 0.000018042 27 1 0.000029449 -0.000005707 -0.000044104 28 1 0.000000772 -0.000001675 -0.000005716 29 1 0.000000794 -0.000000880 -0.000003384 30 1 -0.000000445 -0.000001668 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.008992537 RMS 0.001594528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005259298 RMS 0.000618234 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-05 DEPred=-3.79D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 1.1345D+00 2.2253D-01 Trust test= 9.71D-01 RLast= 7.42D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00229 0.01287 0.01729 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02119 Eigenvalues --- 0.02149 0.02160 0.02174 0.02234 0.02338 Eigenvalues --- 0.02388 0.02487 0.02537 0.02575 0.02608 Eigenvalues --- 0.02659 0.02724 0.02774 0.02859 0.02937 Eigenvalues --- 0.03030 0.11325 0.11950 0.12120 0.12423 Eigenvalues --- 0.12912 0.13533 0.13578 0.13869 0.14616 Eigenvalues --- 0.14779 0.15410 0.15756 0.15812 0.15920 Eigenvalues --- 0.16017 0.16712 0.18962 0.20591 0.20853 Eigenvalues --- 0.21901 0.22078 0.22237 0.22754 0.23062 Eigenvalues --- 0.23966 0.25883 0.32877 0.33846 0.34031 Eigenvalues --- 0.34798 0.34864 0.35017 0.35081 0.35106 Eigenvalues --- 0.35152 0.35185 0.35203 0.35217 0.35230 Eigenvalues --- 0.35326 0.35378 0.35425 0.35741 0.36899 Eigenvalues --- 0.38569 0.41861 0.42131 0.42333 0.43130 Eigenvalues --- 0.44906 0.45632 0.46518 0.47829 0.48807 Eigenvalues --- 0.48990 0.58031 0.604761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67085575D-07 EMin= 1.93381753D-03 Quartic linear search produced a step of -0.02186. Iteration 1 RMS(Cart)= 0.00155020 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 0.00000 0.00000 0.00001 0.00002 2.63365 R2 2.63696 -0.00001 0.00000 -0.00002 -0.00002 2.63694 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65857 0.00000 -0.00001 0.00000 0.00000 2.65857 R5 2.05551 0.00000 0.00000 -0.00001 0.00000 2.05550 R6 2.66144 0.00001 0.00000 0.00002 0.00002 2.66146 R7 2.77348 0.00001 0.00002 -0.00001 0.00002 2.77349 R8 2.62967 -0.00001 0.00000 -0.00003 -0.00002 2.62965 R9 2.05286 -0.00001 0.00000 -0.00001 -0.00001 2.05285 R10 2.64242 0.00000 0.00000 0.00001 0.00001 2.64243 R11 2.05413 0.00000 0.00000 -0.00001 0.00000 2.05412 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54832 -0.00002 -0.00003 0.00000 -0.00003 2.54830 R14 2.05947 0.00000 0.00000 -0.00001 -0.00001 2.05947 R15 2.76678 0.00003 0.00007 -0.00001 0.00007 2.76685 R16 2.06186 0.00000 0.00001 -0.00002 -0.00001 2.06184 R17 2.54833 0.00003 -0.00003 0.00006 0.00003 2.54836 R18 2.06182 -0.00001 0.00001 -0.00004 -0.00003 2.06179 R19 2.77359 -0.00002 0.00002 -0.00005 -0.00003 2.77356 R20 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R21 2.66147 0.00001 0.00000 0.00003 0.00002 2.66149 R22 2.65852 0.00001 0.00000 0.00003 0.00003 2.65855 R23 2.62960 0.00000 0.00000 -0.00001 -0.00001 2.62960 R24 2.05269 0.00000 0.00000 0.00000 0.00000 2.05270 R25 2.64240 0.00000 0.00000 0.00001 0.00001 2.64242 R26 2.05412 0.00000 0.00000 0.00000 0.00001 2.05412 R27 2.63694 0.00001 0.00000 0.00000 0.00000 2.63694 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63369 -0.00001 0.00000 -0.00001 -0.00001 2.63368 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A2 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A3 2.09727 0.00000 0.00000 0.00001 0.00001 2.09728 A4 2.11663 0.00000 0.00000 -0.00001 -0.00001 2.11662 A5 2.08950 0.00000 0.00000 -0.00002 -0.00002 2.08948 A6 2.07704 0.00001 0.00000 0.00003 0.00003 2.07707 A7 2.05698 0.00000 0.00000 0.00000 0.00001 2.05698 A8 2.07497 -0.00003 -0.00001 -0.00014 -0.00014 2.07483 A9 2.15124 0.00003 0.00000 0.00013 0.00013 2.15137 A10 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A11 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A12 2.08243 0.00000 0.00000 0.00001 0.00000 2.08243 A13 2.10198 0.00000 0.00000 -0.00001 -0.00001 2.10197 A14 2.08723 0.00000 0.00000 0.00001 0.00000 2.08724 A15 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A16 2.08451 0.00000 0.00000 0.00002 0.00002 2.08453 A17 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A18 2.09853 0.00000 0.00000 -0.00001 -0.00001 2.09852 A19 2.22059 0.00002 0.00000 0.00013 0.00013 2.22072 A20 2.01096 -0.00002 -0.00001 -0.00012 -0.00012 2.01084 A21 2.05157 -0.00001 0.00000 -0.00001 -0.00001 2.05156 A22 2.17145 0.00006 0.00000 -0.00030 -0.00029 2.17116 A23 2.08386 0.00026 0.00007 -0.00036 -0.00029 2.08357 A24 2.02027 -0.00002 -0.00002 0.00065 0.00063 2.02090 A25 2.17085 0.00012 0.00001 0.00019 0.00019 2.17105 A26 2.02061 -0.00008 -0.00002 0.00017 0.00015 2.02076 A27 2.08404 0.00025 0.00007 -0.00030 -0.00022 2.08382 A28 2.22088 -0.00002 0.00001 -0.00001 0.00000 2.22088 A29 2.05142 0.00001 0.00000 0.00006 0.00006 2.05148 A30 2.01082 0.00000 -0.00001 -0.00005 -0.00006 2.01076 A31 2.15134 -0.00001 0.00001 0.00003 0.00004 2.15137 A32 2.07484 0.00002 -0.00001 0.00002 0.00001 2.07484 A33 2.05701 0.00000 0.00000 -0.00005 -0.00004 2.05697 A34 2.11038 0.00000 0.00000 0.00002 0.00002 2.11040 A35 2.09027 -0.00001 0.00000 0.00002 0.00002 2.09029 A36 2.08243 0.00000 0.00000 -0.00004 -0.00004 2.08239 A37 2.10194 0.00000 0.00000 0.00001 0.00001 2.10195 A38 2.08724 0.00000 0.00000 0.00001 0.00001 2.08724 A39 2.09398 0.00000 0.00000 -0.00002 -0.00002 2.09396 A40 2.08455 0.00000 0.00000 -0.00001 -0.00001 2.08453 A41 2.09856 0.00000 0.00000 -0.00002 -0.00003 2.09854 A42 2.10006 0.00000 0.00000 0.00004 0.00004 2.10010 A43 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A44 2.09723 0.00000 0.00000 0.00001 0.00001 2.09725 A45 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09010 A46 2.11658 0.00000 0.00000 0.00003 0.00003 2.11661 A47 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07705 A48 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 D1 -0.00408 0.00000 0.00000 0.00005 0.00004 -0.00404 D2 -3.13998 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D3 3.13883 0.00000 0.00000 0.00003 0.00003 3.13886 D4 0.00294 0.00000 0.00000 -0.00002 -0.00002 0.00292 D5 -0.00382 0.00000 0.00000 0.00000 0.00001 -0.00381 D6 -3.13862 0.00000 0.00000 -0.00006 -0.00005 -3.13868 D7 3.13644 0.00000 0.00000 0.00002 0.00002 3.13647 D8 0.00164 0.00000 0.00000 -0.00004 -0.00004 0.00160 D9 0.01246 0.00000 0.00000 -0.00006 -0.00007 0.01240 D10 -3.12914 0.00000 0.00000 -0.00004 -0.00005 -3.12919 D11 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13480 D12 0.00679 0.00000 0.00000 0.00001 0.00000 0.00680 D13 -0.01327 0.00000 0.00001 0.00003 0.00004 -0.01324 D14 3.11277 0.00000 0.00001 0.00014 0.00015 3.11292 D15 3.12833 0.00000 0.00001 0.00001 0.00001 3.12835 D16 -0.02880 0.00000 0.00001 0.00011 0.00013 -0.02868 D17 2.95308 0.00000 0.00005 0.00125 0.00130 2.95438 D18 -0.17590 0.00000 -0.00001 0.00112 0.00111 -0.17479 D19 -0.18853 0.00000 0.00005 0.00128 0.00132 -0.18721 D20 2.96568 0.00000 -0.00002 0.00115 0.00113 2.96681 D21 0.00577 0.00000 0.00000 0.00002 0.00002 0.00578 D22 3.13927 0.00000 0.00000 0.00008 0.00008 3.13935 D23 -3.12035 0.00000 -0.00001 -0.00009 -0.00010 -3.12045 D24 0.01315 0.00000 0.00000 -0.00003 -0.00003 0.01312 D25 0.00298 0.00000 0.00000 -0.00004 -0.00004 0.00295 D26 3.13779 0.00000 0.00000 0.00002 0.00002 3.13782 D27 -3.13048 0.00000 0.00000 -0.00010 -0.00010 -3.13059 D28 0.00433 0.00000 0.00000 -0.00004 -0.00004 0.00428 D29 -3.11475 -0.00133 -0.00023 -0.00003 -0.00025 -3.11500 D30 -0.11122 0.00133 0.00034 -0.00010 0.00024 -0.11098 D31 0.01398 -0.00133 -0.00016 0.00011 -0.00006 0.01392 D32 3.01750 0.00133 0.00041 0.00003 0.00043 3.01793 D33 -1.00531 0.00526 0.00000 0.00000 0.00000 -1.00531 D34 2.27039 0.00266 -0.00055 -0.00045 -0.00100 2.26939 D35 2.26981 0.00267 -0.00056 0.00014 -0.00041 2.26940 D36 -0.73767 0.00007 -0.00111 -0.00030 -0.00141 -0.73908 D37 -3.11414 -0.00133 -0.00020 -0.00028 -0.00048 -3.11461 D38 0.01501 -0.00133 -0.00015 -0.00029 -0.00044 0.01456 D39 -0.11121 0.00133 0.00036 0.00022 0.00059 -0.11062 D40 3.01794 0.00133 0.00042 0.00020 0.00062 3.01856 D41 -0.18490 0.00000 0.00012 0.00150 0.00162 -0.18328 D42 2.95632 0.00000 0.00011 0.00149 0.00160 2.95792 D43 2.96890 0.00000 0.00007 0.00152 0.00159 2.97048 D44 -0.17307 0.00000 0.00006 0.00151 0.00157 -0.17150 D45 3.12842 0.00000 0.00000 0.00009 0.00009 3.12852 D46 -0.02813 0.00000 0.00001 0.00013 0.00014 -0.02800 D47 -0.01280 0.00000 0.00001 0.00010 0.00011 -0.01269 D48 3.11383 0.00000 0.00002 0.00014 0.00016 3.11398 D49 -3.12936 0.00000 0.00000 -0.00011 -0.00011 -3.12947 D50 0.00635 0.00000 0.00000 -0.00011 -0.00011 0.00624 D51 0.01188 0.00000 -0.00001 -0.00012 -0.00013 0.01175 D52 -3.13559 0.00000 -0.00001 -0.00012 -0.00013 -3.13572 D53 0.00566 0.00000 -0.00001 -0.00003 -0.00004 0.00562 D54 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D55 -3.12103 0.00000 -0.00002 -0.00006 -0.00008 -3.12111 D56 0.01250 0.00000 -0.00001 -0.00002 -0.00003 0.01247 D57 0.00281 0.00000 0.00000 -0.00002 -0.00002 0.00279 D58 3.13778 0.00000 0.00000 0.00001 0.00002 3.13780 D59 -3.13069 0.00000 -0.00001 -0.00007 -0.00007 -3.13076 D60 0.00427 0.00000 0.00000 -0.00003 -0.00003 0.00424 D61 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00375 D62 3.13649 0.00000 0.00000 0.00005 0.00005 3.13654 D63 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D64 0.00153 0.00000 0.00000 0.00001 0.00001 0.00154 D65 -0.00376 0.00000 0.00000 0.00007 0.00007 -0.00369 D66 -3.13943 0.00000 0.00000 0.00007 0.00007 -3.13936 D67 3.13917 0.00000 0.00000 0.00003 0.00003 3.13920 D68 0.00350 0.00000 0.00000 0.00002 0.00002 0.00352 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005010 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-1.050677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.530050 0.755611 0.069306 2 6 0 2.384140 0.853740 1.451836 3 6 0 1.367287 0.157237 2.130171 4 6 0 0.507042 -0.657569 1.368847 5 6 0 0.651153 -0.755474 -0.011753 6 6 0 1.661966 -0.048483 -0.670307 7 1 0 1.773781 -0.130031 -1.748063 8 1 0 -0.023507 -1.392460 -0.578006 9 1 0 -0.271967 -1.230143 1.864224 10 6 0 1.251896 0.311026 3.585191 11 6 0 0.239269 -0.105948 4.372066 12 6 0 0.173348 0.109268 5.818814 13 6 0 1.108899 -0.310308 6.694738 14 6 0 1.091456 -0.157224 8.154333 15 6 0 0.164370 0.655848 8.834785 16 6 0 0.182451 0.753327 10.222771 17 6 0 1.130375 0.047473 10.970083 18 6 0 2.063050 -0.755183 10.312033 19 6 0 2.043270 -0.852974 8.921924 20 1 0 2.771731 -1.482002 8.415170 21 1 0 2.808090 -1.305292 10.880919 22 1 0 1.143844 0.128680 12.053563 23 1 0 -0.541756 1.389068 10.725676 24 1 0 -0.567675 1.227024 8.271061 25 1 0 1.976929 -0.832800 6.293160 26 1 0 -0.760346 0.531206 6.193749 27 1 0 -0.657334 -0.525510 3.913233 28 1 0 2.080773 0.831870 4.064149 29 1 0 3.063185 1.483446 2.022376 30 1 0 3.322908 1.306579 -0.429849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.440745 1.406857 0.000000 4 C 2.788987 2.411315 1.408383 0.000000 5 C 2.412510 2.781170 2.435924 1.391549 0.000000 6 C 1.395409 2.416409 2.823444 2.421360 1.398311 7 H 2.158503 3.402895 3.910046 3.405591 2.160149 8 H 3.399099 3.868131 3.416151 2.147506 1.086995 9 H 3.875081 3.401108 2.163955 1.086322 2.144003 10 C 3.767331 2.475423 1.467668 2.530843 3.799516 11 C 4.950122 3.748229 2.523447 3.065178 4.450775 12 C 6.247291 4.950994 3.877354 4.527869 5.913678 13 C 6.859461 5.519898 4.595719 5.371028 6.736819 14 C 8.262596 6.900475 6.038667 6.828961 8.199801 15 C 9.079648 7.711970 6.829895 7.588327 8.971623 16 C 10.421328 9.043607 8.200569 8.971508 10.355754 17 C 11.013060 9.634263 8.843767 9.647246 11.021574 18 C 10.364075 9.010818 8.261929 9.078065 10.419885 19 C 9.010735 7.670156 6.899666 7.710198 9.042018 20 H 8.644002 7.354859 6.645358 7.447091 8.719961 21 H 11.009796 9.682395 8.988353 9.807847 11.117777 22 H 12.080439 10.698629 9.925948 10.732514 12.107696 23 H 11.108352 9.739177 8.890701 9.635298 11.014285 24 H 8.779915 7.440052 6.526794 7.235141 8.603537 25 H 6.447120 5.142827 4.322305 5.141997 6.443260 26 H 6.955995 5.698909 4.602101 5.128268 6.492775 27 H 5.155236 4.148659 2.782901 2.801269 4.143734 28 H 4.020751 2.629961 2.168977 3.458281 4.601788 29 H 2.151385 1.087726 2.155579 3.397780 3.868894 30 H 1.086897 2.151066 3.420401 3.875859 3.400756 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157687 2.488575 0.000000 9 H 3.400040 4.294642 2.460197 0.000000 10 C 4.290300 5.376848 4.675546 2.767505 0.000000 11 C 5.239552 6.309619 5.121267 2.795433 1.348501 12 C 6.659547 7.737976 6.573678 4.198941 2.488583 13 C 7.390422 8.470859 7.439503 5.107519 3.174238 14 C 8.843732 9.925914 8.889471 6.524994 4.595874 15 C 9.648091 10.733335 9.634910 7.234367 5.372136 16 C 11.022297 12.108407 11.013792 8.602671 6.737716 17 C 11.652917 12.735647 11.694580 9.301372 7.390592 18 C 11.012361 12.079752 11.106430 8.777435 6.858949 19 C 9.633458 10.697845 9.737109 7.437318 5.519229 20 H 9.264581 10.301215 9.417993 7.227891 5.371549 21 H 11.675787 12.725652 11.803919 9.528545 7.632946 22 H 12.735647 13.818416 12.776271 10.376586 8.471024 23 H 11.695785 12.777462 11.652412 9.244370 7.440826 24 H 9.303025 10.378191 9.244663 6.868236 5.109527 25 H 7.014573 8.074431 7.178293 4.983060 3.027723 26 H 7.301979 8.362500 7.078141 4.699537 3.301844 27 H 5.159026 6.173896 4.617852 2.200784 2.110110 28 H 4.833787 5.899263 5.561047 3.824519 1.089824 29 H 3.400112 4.299079 4.955854 4.302536 2.664156 30 H 2.157021 2.490247 4.301773 4.961941 4.626096 11 12 13 14 15 11 C 0.000000 12 C 1.464152 0.000000 13 C 2.488539 1.348534 0.000000 14 C 3.877421 2.523607 1.467705 0.000000 15 C 4.527891 3.065112 2.530887 1.408399 0.000000 16 C 5.913741 4.450813 3.799558 2.435945 1.391523 17 C 6.659687 5.239779 4.290343 2.823448 2.421318 18 C 6.247471 4.950482 3.767379 2.440742 2.788952 19 C 4.951129 3.748575 2.475458 1.406846 2.411307 20 H 4.965237 4.003099 2.664163 2.155550 3.397765 21 H 7.099467 5.879435 4.626160 3.420404 3.875821 22 H 7.738133 6.309860 5.376889 3.910048 3.405555 23 H 6.573693 5.121188 4.675575 3.416168 2.147486 24 H 4.198825 2.794997 2.767505 2.163904 1.086240 25 H 2.690424 2.089355 1.089835 2.168970 3.458511 26 H 2.173413 1.091051 2.110263 2.783342 2.801019 27 H 1.091080 2.173526 3.301918 4.602264 5.127619 28 H 2.089367 2.690590 3.028053 4.322807 5.144176 29 H 4.002715 4.965125 5.372872 6.646835 7.449628 30 H 5.878984 7.099231 7.633865 8.989454 9.809855 16 17 18 19 20 16 C 0.000000 17 C 1.398308 0.000000 18 C 2.412514 1.395410 0.000000 19 C 2.781196 2.416430 1.393685 0.000000 20 H 3.868913 3.400135 2.151414 1.087718 0.000000 21 H 3.400743 2.157001 1.086893 2.151093 2.472340 22 H 2.160152 1.086603 2.158490 3.402907 4.299095 23 H 1.086994 2.157692 3.399107 3.868156 4.955873 24 H 2.143887 3.399917 3.874975 3.401037 4.302467 25 H 4.601934 4.833750 4.020544 2.629678 2.357137 26 H 4.143818 5.159669 5.156222 4.149597 4.632848 27 H 6.492376 7.302284 6.956859 5.699780 5.739408 28 H 6.445031 7.015016 6.446325 5.141798 4.976224 29 H 8.722281 9.266026 8.644660 7.355464 7.053131 30 H 11.119662 11.676943 11.010274 9.682810 9.290551 21 22 23 24 25 21 H 0.000000 22 H 2.490199 0.000000 23 H 4.301761 2.488595 0.000000 24 H 4.961832 4.294529 2.460095 0.000000 25 H 4.686321 5.899213 5.561265 3.824915 0.000000 26 H 6.170577 6.174576 4.617583 2.199207 3.059913 27 H 7.820862 8.362845 7.077313 4.697880 3.563401 28 H 7.180863 8.074840 7.180813 4.986835 2.783954 29 H 9.290636 10.302620 9.420825 7.231525 4.978408 30 H 11.619827 12.726796 11.806277 9.531463 7.182441 26 27 28 29 30 26 H 0.000000 27 H 2.515555 0.000000 28 H 3.563362 3.059818 0.000000 29 H 5.738162 4.631793 2.357652 0.000000 30 H 7.819604 6.169379 4.686605 2.472275 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3265375 0.1494371 0.1465173 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.8130551601 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000147 -0.000228 0.000014 Rot= 1.000000 0.000003 -0.000004 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.107868684 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000437 -0.000001403 -0.000002965 2 6 -0.000002664 -0.000001185 0.000004838 3 6 0.000001451 -0.000000448 -0.000004641 4 6 -0.000002295 -0.000002064 -0.000005462 5 6 -0.000000488 -0.000000909 0.000003798 6 6 0.000000332 -0.000000116 0.000000706 7 1 -0.000000118 -0.000001449 -0.000000363 8 1 -0.000000029 -0.000002113 -0.000000251 9 1 0.000001677 -0.000001144 -0.000000713 10 6 0.002403114 -0.004396587 0.000764409 11 6 -0.002357204 0.008962134 -0.001440795 12 6 -0.002516643 -0.008951008 0.001223708 13 6 0.002474402 0.004385553 -0.000541602 14 6 -0.000002200 0.000000616 -0.000009199 15 6 -0.000001972 0.000002844 0.000008513 16 6 0.000000909 0.000001000 -0.000003992 17 6 0.000001551 0.000001010 0.000000532 18 6 0.000000291 0.000001293 -0.000002759 19 6 0.000001945 0.000000802 0.000005162 20 1 0.000000828 0.000002071 -0.000001049 21 1 0.000000471 0.000002447 0.000000943 22 1 -0.000000333 0.000002708 -0.000000284 23 1 -0.000000001 0.000000543 0.000000315 24 1 0.000001764 0.000000305 -0.000002121 25 1 -0.000000097 0.000001135 -0.000001125 26 1 -0.000002776 -0.000004310 0.000000261 27 1 -0.000001263 0.000001748 0.000008223 28 1 0.000000888 -0.000000910 -0.000002359 29 1 -0.000001015 -0.000000550 -0.000000492 30 1 -0.000000961 -0.000002011 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962134 RMS 0.001588999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005249120 RMS 0.000616894 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-07 DEPred=-1.05D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.67D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00194 0.00211 0.01301 0.01727 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02132 Eigenvalues --- 0.02149 0.02165 0.02175 0.02234 0.02338 Eigenvalues --- 0.02395 0.02489 0.02533 0.02574 0.02607 Eigenvalues --- 0.02657 0.02725 0.02773 0.02857 0.02930 Eigenvalues --- 0.03058 0.11650 0.11964 0.12167 0.12444 Eigenvalues --- 0.12911 0.13566 0.13765 0.14056 0.14658 Eigenvalues --- 0.14966 0.15410 0.15769 0.15810 0.15915 Eigenvalues --- 0.16016 0.16775 0.18969 0.20604 0.20876 Eigenvalues --- 0.21911 0.22081 0.22237 0.22742 0.23062 Eigenvalues --- 0.24007 0.25520 0.32903 0.33762 0.34029 Eigenvalues --- 0.34796 0.34864 0.35019 0.35083 0.35107 Eigenvalues --- 0.35153 0.35186 0.35203 0.35216 0.35230 Eigenvalues --- 0.35325 0.35383 0.35423 0.35725 0.37072 Eigenvalues --- 0.38177 0.41859 0.42133 0.42327 0.42970 Eigenvalues --- 0.44877 0.45634 0.46518 0.47818 0.48780 Eigenvalues --- 0.48991 0.58377 0.604661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.77078801D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93375 0.06625 Iteration 1 RMS(Cart)= 0.00035570 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 0.00000 0.00000 0.00001 0.00000 2.63365 R2 2.63694 0.00000 0.00000 -0.00001 0.00000 2.63694 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R4 2.65857 0.00000 0.00000 0.00000 0.00000 2.65857 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66146 0.00000 0.00000 0.00001 0.00001 2.66146 R7 2.77349 0.00001 0.00000 0.00001 0.00001 2.77350 R8 2.62965 0.00000 0.00000 -0.00001 0.00000 2.62964 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R14 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R15 2.76685 0.00000 0.00000 0.00000 0.00000 2.76685 R16 2.06184 0.00000 0.00000 -0.00001 -0.00001 2.06184 R17 2.54836 0.00000 0.00000 0.00000 0.00000 2.54836 R18 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R19 2.77356 0.00000 0.00000 -0.00001 -0.00001 2.77355 R20 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R21 2.66149 0.00000 0.00000 0.00001 0.00001 2.66149 R22 2.65855 0.00000 0.00000 0.00001 0.00000 2.65856 R23 2.62960 0.00000 0.00000 -0.00001 -0.00001 2.62959 R24 2.05270 0.00000 0.00000 0.00000 0.00000 2.05270 R25 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63694 0.00000 0.00000 0.00000 0.00000 2.63694 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09583 0.00000 0.00000 0.00000 0.00000 2.09582 A2 2.09008 0.00000 0.00000 0.00001 0.00001 2.09009 A3 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A4 2.11662 0.00000 0.00000 0.00001 0.00001 2.11663 A5 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A6 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A7 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A8 2.07483 -0.00001 0.00001 -0.00005 -0.00004 2.07479 A9 2.15137 0.00001 -0.00001 0.00005 0.00004 2.15142 A10 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A11 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A12 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A13 2.10197 0.00000 0.00000 0.00000 0.00000 2.10198 A14 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A15 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 A16 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A18 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A19 2.22072 0.00001 -0.00001 0.00007 0.00006 2.22078 A20 2.01084 -0.00001 0.00001 -0.00005 -0.00005 2.01079 A21 2.05156 0.00000 0.00000 -0.00001 -0.00001 2.05155 A22 2.17116 0.00009 0.00002 0.00001 0.00003 2.17119 A23 2.08357 0.00030 0.00002 0.00001 0.00003 2.08360 A24 2.02090 -0.00010 -0.00004 -0.00003 -0.00007 2.02082 A25 2.17105 0.00008 -0.00001 -0.00003 -0.00004 2.17101 A26 2.02076 -0.00009 -0.00001 0.00002 0.00001 2.02077 A27 2.08382 0.00030 0.00001 0.00000 0.00001 2.08383 A28 2.22088 0.00000 0.00000 0.00000 0.00000 2.22088 A29 2.05148 0.00000 0.00000 -0.00001 -0.00001 2.05147 A30 2.01076 0.00000 0.00000 0.00000 0.00001 2.01077 A31 2.15137 0.00000 0.00000 0.00001 0.00001 2.15138 A32 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A33 2.05697 0.00000 0.00000 -0.00001 -0.00001 2.05696 A34 2.11040 0.00000 0.00000 0.00000 0.00000 2.11041 A35 2.09029 0.00000 0.00000 -0.00001 -0.00001 2.09028 A36 2.08239 0.00000 0.00000 0.00001 0.00001 2.08241 A37 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A38 2.08724 0.00000 0.00000 0.00001 0.00000 2.08725 A39 2.09396 0.00000 0.00000 -0.00001 -0.00001 2.09396 A40 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A41 2.09854 0.00000 0.00000 -0.00001 -0.00001 2.09853 A42 2.10010 0.00000 0.00000 0.00001 0.00001 2.10011 A43 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A44 2.09725 0.00000 0.00000 0.00000 -0.00001 2.09724 A45 2.09010 0.00000 0.00000 0.00000 0.00001 2.09011 A46 2.11661 0.00000 0.00000 0.00000 0.00000 2.11661 A47 2.07705 0.00000 0.00000 -0.00001 -0.00001 2.07704 A48 2.08951 0.00000 0.00000 0.00001 0.00001 2.08952 D1 -0.00404 0.00000 0.00000 0.00003 0.00002 -0.00402 D2 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13998 D3 3.13886 0.00000 0.00000 0.00002 0.00002 3.13888 D4 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D5 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00382 D6 -3.13868 0.00000 0.00000 -0.00001 -0.00001 -3.13869 D7 3.13647 0.00000 0.00000 0.00000 0.00000 3.13646 D8 0.00160 0.00000 0.00000 -0.00001 -0.00001 0.00159 D9 0.01240 0.00000 0.00000 -0.00004 -0.00003 0.01237 D10 -3.12919 0.00000 0.00000 -0.00002 -0.00002 -3.12920 D11 -3.13480 0.00000 0.00000 -0.00002 -0.00002 -3.13482 D12 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D13 -0.01324 0.00000 0.00000 0.00003 0.00002 -0.01321 D14 3.11292 0.00000 -0.00001 0.00005 0.00004 3.11296 D15 3.12835 0.00000 0.00000 0.00001 0.00001 3.12836 D16 -0.02868 0.00000 -0.00001 0.00003 0.00002 -0.02866 D17 2.95438 0.00000 -0.00009 0.00047 0.00038 2.95476 D18 -0.17479 0.00000 -0.00007 0.00043 0.00036 -0.17444 D19 -0.18721 0.00000 -0.00009 0.00049 0.00040 -0.18681 D20 2.96681 0.00000 -0.00007 0.00045 0.00038 2.96718 D21 0.00578 0.00000 0.00000 -0.00001 -0.00001 0.00578 D22 3.13935 0.00000 -0.00001 0.00001 0.00000 3.13935 D23 -3.12045 0.00000 0.00001 -0.00002 -0.00002 -3.12046 D24 0.01312 0.00000 0.00000 -0.00001 -0.00001 0.01311 D25 0.00295 0.00000 0.00000 -0.00001 0.00000 0.00294 D26 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D27 -3.13059 0.00000 0.00001 -0.00002 -0.00001 -3.13060 D28 0.00428 0.00000 0.00000 -0.00001 -0.00001 0.00428 D29 -3.11500 -0.00132 0.00002 0.00008 0.00010 -3.11490 D30 -0.11098 0.00132 -0.00002 0.00002 0.00000 -0.11098 D31 0.01392 -0.00132 0.00000 0.00012 0.00013 0.01405 D32 3.01793 0.00132 -0.00003 0.00006 0.00003 3.01796 D33 -1.00531 0.00525 0.00000 0.00000 0.00000 -1.00531 D34 2.26939 0.00267 0.00007 0.00007 0.00014 2.26953 D35 2.26940 0.00267 0.00003 0.00006 0.00009 2.26949 D36 -0.73908 0.00008 0.00009 0.00013 0.00022 -0.73886 D37 -3.11461 -0.00132 0.00003 -0.00002 0.00001 -3.11460 D38 0.01456 -0.00132 0.00003 0.00005 0.00008 0.01464 D39 -0.11062 0.00132 -0.00004 -0.00009 -0.00013 -0.11075 D40 3.01856 0.00132 -0.00004 -0.00002 -0.00006 3.01850 D41 -0.18328 0.00000 -0.00011 0.00023 0.00012 -0.18316 D42 2.95792 0.00000 -0.00011 0.00025 0.00014 2.95806 D43 2.97048 0.00000 -0.00011 0.00016 0.00005 2.97054 D44 -0.17150 0.00000 -0.00010 0.00018 0.00007 -0.17143 D45 3.12852 0.00000 -0.00001 0.00002 0.00001 3.12853 D46 -0.02800 0.00000 -0.00001 0.00001 0.00000 -0.02800 D47 -0.01269 0.00000 -0.00001 0.00000 -0.00001 -0.01269 D48 3.11398 0.00000 -0.00001 -0.00001 -0.00002 3.11396 D49 -3.12947 0.00000 0.00001 -0.00002 -0.00001 -3.12949 D50 0.00624 0.00000 0.00001 -0.00001 0.00000 0.00625 D51 0.01175 0.00000 0.00001 0.00000 0.00001 0.01175 D52 -3.13572 0.00000 0.00001 0.00001 0.00002 -3.13570 D53 0.00562 0.00000 0.00000 0.00000 0.00001 0.00563 D54 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D55 -3.12111 0.00000 0.00001 0.00001 0.00002 -3.12109 D56 0.01247 0.00000 0.00000 0.00002 0.00002 0.01250 D57 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D58 3.13780 0.00000 0.00000 0.00000 0.00000 3.13779 D59 -3.13076 0.00000 0.00000 -0.00001 0.00000 -3.13077 D60 0.00424 0.00000 0.00000 -0.00001 -0.00001 0.00423 D61 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00376 D62 3.13654 0.00000 0.00000 -0.00001 -0.00001 3.13653 D63 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D64 0.00154 0.00000 0.00000 -0.00001 -0.00001 0.00154 D65 -0.00369 0.00000 0.00000 0.00001 0.00000 -0.00368 D66 -3.13936 0.00000 0.00000 -0.00001 -0.00002 -3.13938 D67 3.13920 0.00000 0.00000 0.00001 0.00001 3.13920 D68 0.00352 0.00000 0.00000 -0.00001 -0.00001 0.00351 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-2.044898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4069 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4677 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3485 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4642 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0911 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3485 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0911 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4677 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4084 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4068 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3915 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0821 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7527 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1651 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2735 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7184 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.0074 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8565 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8788 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9147 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7648 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3147 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4342 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5899 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9744 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4345 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3279 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2365 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2381 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.2125 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5458 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.3981 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3798 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.789 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.3918 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7812 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3939 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.247 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5412 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.2083 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2646 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8798 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8556 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9172 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.765 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3123 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4328 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5903 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9752 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.435 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2372 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3267 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0825 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1634 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.754 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2728 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0062 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7202 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2315 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9078 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8435 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1671 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2184 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.833 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7063 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7104 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.2892 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.611 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3894 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7584 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.3573 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.2411 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.6431 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 169.2734 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -10.015 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -10.7262 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 169.9854 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3313 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8713 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.7884 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7516 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1688 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7837 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3694 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2455 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.4764 -DE/DX = -0.0013 ! ! D30 D(3,10,11,27) -6.359 -DE/DX = 0.0013 ! ! D31 D(28,10,11,12) 0.7975 -DE/DX = -0.0013 ! ! D32 D(28,10,11,27) 172.9149 -DE/DX = 0.0013 ! ! D33 D(10,11,12,13) -57.6 -DE/DX = 0.0052 ! ! D34 D(10,11,12,26) 130.0266 -DE/DX = 0.0027 ! ! D35 D(27,11,12,13) 130.027 -DE/DX = 0.0027 ! ! D36 D(27,11,12,26) -42.3463 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -178.4543 -DE/DX = -0.0013 ! ! D38 D(11,12,13,25) 0.8344 -DE/DX = -0.0013 ! ! D39 D(26,12,13,14) -6.3381 -DE/DX = 0.0013 ! ! D40 D(26,12,13,25) 172.9506 -DE/DX = 0.0013 ! ! D41 D(12,13,14,15) -10.501 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 169.4765 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 170.1961 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -9.8264 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.2509 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.6042 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7269 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4181 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.3056 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3577 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6731 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6635 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3223 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8635 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8265 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7147 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1599 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7824 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.3796 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.243 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2151 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7107 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8373 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0885 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.2112 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8721 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8628 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.2018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01492708 RMS(Int)= 0.00369292 Iteration 2 RMS(Cart)= 0.00013130 RMS(Int)= 0.00369253 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369253 Iteration 1 RMS(Cart)= 0.00753388 RMS(Int)= 0.00187558 Iteration 2 RMS(Cart)= 0.00381530 RMS(Int)= 0.00209703 Iteration 3 RMS(Cart)= 0.00193568 RMS(Int)= 0.00234905 Iteration 4 RMS(Cart)= 0.00098299 RMS(Int)= 0.00250228 Iteration 5 RMS(Cart)= 0.00049943 RMS(Int)= 0.00258538 Iteration 6 RMS(Cart)= 0.00025380 RMS(Int)= 0.00262881 Iteration 7 RMS(Cart)= 0.00012900 RMS(Int)= 0.00265119 Iteration 8 RMS(Cart)= 0.00006557 RMS(Int)= 0.00266263 Iteration 9 RMS(Cart)= 0.00003333 RMS(Int)= 0.00266847 Iteration 10 RMS(Cart)= 0.00001694 RMS(Int)= 0.00267144 Iteration 11 RMS(Cart)= 0.00000861 RMS(Int)= 0.00267295 Iteration 12 RMS(Cart)= 0.00000438 RMS(Int)= 0.00267372 Iteration 13 RMS(Cart)= 0.00000222 RMS(Int)= 0.00267411 Iteration 14 RMS(Cart)= 0.00000113 RMS(Int)= 0.00267431 Iteration 15 RMS(Cart)= 0.00000057 RMS(Int)= 0.00267441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555772 0.732567 0.089234 2 6 0 2.400211 0.828702 1.470857 3 6 0 1.362756 0.151862 2.137860 4 6 0 0.491576 -0.641276 1.366118 5 6 0 0.645319 -0.737148 -0.013586 6 6 0 1.676811 -0.049781 -0.660816 7 1 0 1.796031 -0.129728 -1.737901 8 1 0 -0.038133 -1.357253 -0.588005 9 1 0 -0.303877 -1.198663 1.852649 10 6 0 1.238359 0.302740 3.592448 11 6 0 0.210489 -0.095443 4.369270 12 6 0 0.144358 0.098474 5.819031 13 6 0 1.096171 -0.302153 6.686296 14 6 0 1.087731 -0.151906 8.146262 15 6 0 0.148896 0.639622 8.835990 16 6 0 0.176591 0.735180 10.223950 17 6 0 1.146006 0.048948 10.961962 18 6 0 2.090397 -0.732074 10.294614 19 6 0 2.060990 -0.827982 8.904542 20 1 0 2.798714 -1.440112 8.390512 21 1 0 2.852072 -1.266724 10.856203 22 1 0 1.166861 0.128648 12.045439 23 1 0 -0.557052 1.354131 10.734105 24 1 0 -0.600186 1.195626 8.279484 25 1 0 1.971960 -0.804962 6.276467 26 1 0 -0.790261 0.513586 6.199249 27 1 0 -0.686446 -0.508437 3.905159 28 1 0 2.074094 0.804052 4.080292 29 1 0 3.087845 1.441431 2.049566 30 1 0 3.364623 1.268074 -0.401054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393672 0.000000 3 C 2.440773 1.406883 0.000000 4 C 2.789047 2.411368 1.408406 0.000000 5 C 2.412563 2.781205 2.435933 1.391550 0.000000 6 C 1.395427 2.416417 2.823452 2.421386 1.398341 7 H 2.158513 3.402902 3.910056 3.405615 2.160176 8 H 3.399168 3.868182 3.416176 2.147513 1.087012 9 H 3.875161 3.401186 2.164007 1.086342 2.144016 10 C 3.767338 2.475417 1.467674 2.530889 3.799545 11 C 4.950218 3.748297 2.523504 3.065268 4.450875 12 C 6.248805 4.952648 3.877933 4.527276 5.913429 13 C 6.835372 5.493648 4.578807 5.365151 6.729109 14 C 8.237302 6.873517 6.022360 6.823873 8.192762 15 C 9.072344 7.703854 6.824684 7.586641 8.969779 16 C 10.410234 9.031605 8.193418 8.969674 10.353482 17 C 10.985035 9.605318 8.827364 9.642869 11.015048 18 C 10.320442 8.966086 8.236713 9.070971 10.408998 19 C 8.966035 7.623605 6.872817 7.702322 9.030248 20 H 8.584333 7.293007 6.609994 7.436608 8.704029 21 H 10.955025 9.627031 8.957676 9.799227 11.104167 22 H 12.051748 10.669256 9.909543 10.728313 12.101309 23 H 11.108073 9.738031 8.889688 9.635375 11.015081 24 H 8.789465 7.449458 6.531626 7.236076 8.605923 25 H 6.402084 5.093737 4.291237 5.131263 6.428790 26 H 6.969661 5.712802 4.610988 5.131858 6.498041 27 H 5.158813 4.152255 2.785421 2.802162 4.145174 28 H 4.020655 2.629850 2.168962 3.458334 4.601796 29 H 2.151393 1.087742 2.155624 3.397850 3.868945 30 H 1.086918 2.151090 3.420451 3.875940 3.400832 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 2.157735 2.488621 0.000000 9 H 3.400083 4.294681 2.460196 0.000000 10 C 4.290311 5.376862 4.675596 2.767599 0.000000 11 C 5.239653 6.309727 5.121383 2.795541 1.348524 12 C 6.660241 7.738689 6.572865 4.197101 2.489223 13 C 7.374341 8.454977 7.437429 5.111556 3.155631 14 C 8.827348 9.909534 8.888637 6.530072 4.578932 15 C 9.643606 10.729032 9.635050 7.235423 5.366111 16 C 11.015669 12.101923 11.014661 8.605189 6.729872 17 C 11.635312 12.717743 11.695355 9.307968 7.374461 18 C 10.984445 12.051177 11.106434 8.787321 6.834898 19 C 9.604649 10.668615 9.736267 7.447093 5.493050 20 H 9.225954 10.261931 9.416387 7.240719 5.337945 21 H 11.640615 12.689343 11.803872 9.540893 7.604566 22 H 12.717736 13.800111 12.777474 10.383535 8.455086 23 H 11.696382 12.778488 11.653800 9.244518 7.438561 24 H 9.309390 10.384913 9.244754 6.864738 5.113296 25 H 6.984505 8.044687 7.174014 4.990451 2.994851 26 H 7.311930 8.372640 7.080435 4.696945 3.309859 27 H 5.161732 6.176588 4.618368 2.198992 2.112030 28 H 4.833733 5.899205 5.561092 3.824657 1.089844 29 H 3.400133 4.299096 4.955921 4.302633 2.664151 30 H 2.157064 2.490278 4.301865 4.962042 4.626114 11 12 13 14 15 11 C 0.000000 12 C 1.464166 0.000000 13 C 2.489131 1.348555 0.000000 14 C 3.877939 2.523618 1.467701 0.000000 15 C 4.527218 3.065111 2.530900 1.408422 0.000000 16 C 5.913405 4.450814 3.799564 2.435957 1.391521 17 C 6.660302 5.239799 4.290347 2.823456 2.421338 18 C 6.248923 4.950527 3.767395 2.440767 2.789006 19 C 4.952742 3.748623 2.475477 1.406876 2.411361 20 H 4.967638 4.003169 2.664198 2.155596 3.397834 21 H 7.101419 5.879505 4.626198 3.420453 3.875897 22 H 7.738762 6.309880 5.376895 3.910058 3.405570 23 H 6.572785 5.121192 4.675594 3.416196 2.147493 24 H 4.196883 2.794982 2.767530 2.163945 1.086261 25 H 2.691393 2.089395 1.089854 2.168980 3.458546 26 H 2.172841 1.091053 2.112173 2.785785 2.801840 27 H 1.091080 2.172897 3.309835 4.611050 5.131173 28 H 2.089408 2.691642 2.995210 4.291723 5.133234 29 H 4.002772 4.967546 5.339112 6.611269 7.438808 30 H 5.879093 7.101234 7.605394 8.958638 9.800961 16 17 18 19 20 16 C 0.000000 17 C 1.398335 0.000000 18 C 2.412567 1.395430 0.000000 19 C 2.781236 2.416439 1.393686 0.000000 20 H 3.868969 3.400162 2.151426 1.087735 0.000000 21 H 3.400818 2.157044 1.086914 2.151113 2.472356 22 H 2.160171 1.086604 2.158507 3.402917 4.299121 23 H 1.087010 2.157737 3.399175 3.868212 4.955945 24 H 2.143908 3.399962 3.875050 3.401109 4.302553 25 H 4.601957 4.833759 4.020552 2.629683 2.357143 26 H 4.145133 5.162214 5.159638 4.153077 4.636735 27 H 6.497580 7.312115 6.970366 5.713523 5.756106 28 H 6.430381 6.984907 6.401386 5.092848 4.913181 29 H 8.706017 9.227164 8.584860 7.293515 6.970974 30 H 11.105775 11.641592 10.955435 9.627411 9.216624 21 22 23 24 25 21 H 0.000000 22 H 2.490237 0.000000 23 H 4.301850 2.488631 0.000000 24 H 4.961928 4.294568 2.460111 0.000000 25 H 4.686342 5.899224 5.561306 3.824966 0.000000 26 H 6.174408 6.177090 4.617989 2.197427 3.061764 27 H 7.836653 8.372860 7.079577 4.695316 3.574654 28 H 7.127857 8.045049 7.176263 4.993829 2.724435 29 H 9.216645 10.263092 9.418817 7.243885 4.915096 30 H 11.550487 12.690297 11.805876 9.543412 7.129255 26 27 28 29 30 26 H 0.000000 27 H 2.513595 0.000000 28 H 3.574756 3.061680 0.000000 29 H 5.755038 4.635783 2.357496 0.000000 30 H 7.835580 6.173380 4.686496 2.472286 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3090792 0.1501605 0.1467948 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1879480788 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001527 -0.002708 -0.000065 Rot= 1.000000 0.000141 -0.000001 0.000005 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.108480803 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023658 -0.000022862 0.000016568 2 6 0.000024573 0.000006842 -0.000038854 3 6 -0.000059270 0.000089984 0.000146179 4 6 -0.000023320 -0.000028437 -0.000038960 5 6 -0.000006145 -0.000000693 0.000013331 6 6 0.000008276 0.000011338 0.000008959 7 1 -0.000003384 0.000001566 0.000000854 8 1 0.000010055 0.000006295 0.000002840 9 1 0.000011262 0.000028757 -0.000010588 10 6 0.002151632 -0.004067125 0.000421306 11 6 -0.001887957 0.006536543 -0.000273381 12 6 -0.001906273 -0.006532780 0.000095216 13 6 0.002178496 0.004061613 -0.000221225 14 6 -0.000036416 -0.000120894 -0.000151734 15 6 -0.000018610 0.000036059 0.000035021 16 6 0.000001261 0.000002592 -0.000014588 17 6 -0.000013014 0.000014313 -0.000009103 18 6 0.000021919 0.000012155 -0.000014355 19 6 0.000021899 -0.000013358 0.000041057 20 1 -0.000013031 0.000006569 0.000001920 21 1 -0.000012419 0.000009667 -0.000003367 22 1 -0.000002024 0.000000097 -0.000001029 23 1 0.000008538 -0.000008941 -0.000002124 24 1 0.000014489 -0.000024320 0.000014262 25 1 -0.000121007 -0.000180524 0.000037230 26 1 -0.000120715 -0.000747968 0.000215309 27 1 -0.000095229 0.000751388 -0.000229177 28 1 -0.000123697 0.000179873 -0.000040410 29 1 -0.000020539 0.000002238 -0.000003480 30 1 -0.000013010 -0.000009989 0.000002323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536543 RMS 0.001232699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004336580 RMS 0.000519444 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.00211 0.01301 0.01727 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02128 Eigenvalues --- 0.02148 0.02164 0.02175 0.02234 0.02338 Eigenvalues --- 0.02394 0.02487 0.02533 0.02574 0.02607 Eigenvalues --- 0.02656 0.02724 0.02771 0.02853 0.02929 Eigenvalues --- 0.03058 0.11663 0.11964 0.12170 0.12451 Eigenvalues --- 0.12911 0.13565 0.13768 0.14060 0.14658 Eigenvalues --- 0.14966 0.15411 0.15772 0.15811 0.15914 Eigenvalues --- 0.16017 0.16778 0.18970 0.20605 0.20876 Eigenvalues --- 0.21911 0.22080 0.22237 0.22742 0.23062 Eigenvalues --- 0.24006 0.25521 0.32903 0.33765 0.34033 Eigenvalues --- 0.34796 0.34864 0.35019 0.35083 0.35107 Eigenvalues --- 0.35153 0.35186 0.35203 0.35216 0.35230 Eigenvalues --- 0.35325 0.35383 0.35424 0.35727 0.37077 Eigenvalues --- 0.38176 0.41860 0.42133 0.42327 0.42970 Eigenvalues --- 0.44877 0.45634 0.46518 0.47818 0.48780 Eigenvalues --- 0.48990 0.58377 0.604661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75741236D-05 EMin= 1.94207166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961518 RMS(Int)= 0.00005327 Iteration 2 RMS(Cart)= 0.00017899 RMS(Int)= 0.00001641 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001641 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 -0.00003 0.00000 -0.00018 -0.00018 2.63348 R2 2.63697 -0.00002 0.00000 0.00003 0.00003 2.63700 R3 2.05398 -0.00002 0.00000 -0.00004 -0.00004 2.05394 R4 2.65862 0.00002 0.00000 0.00026 0.00026 2.65888 R5 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66150 0.00002 0.00000 0.00020 0.00020 2.66170 R7 2.77350 -0.00011 0.00000 -0.00105 -0.00105 2.77245 R8 2.62965 -0.00001 0.00000 -0.00006 -0.00006 2.62958 R9 2.05289 -0.00003 0.00000 -0.00005 -0.00005 2.05284 R10 2.64248 0.00000 0.00000 0.00001 0.00001 2.64250 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05338 R13 2.54834 0.00011 0.00000 0.00114 0.00114 2.54948 R14 2.05951 -0.00003 0.00000 -0.00007 -0.00007 2.05943 R15 2.76687 -0.00044 0.00000 -0.00313 -0.00313 2.76374 R16 2.06184 -0.00011 0.00000 -0.00037 -0.00037 2.06148 R17 2.54840 0.00013 0.00000 0.00118 0.00118 2.54958 R18 2.06179 -0.00011 0.00000 -0.00038 -0.00038 2.06141 R19 2.77355 -0.00011 0.00000 -0.00086 -0.00086 2.77269 R20 2.05953 -0.00003 0.00000 -0.00006 -0.00006 2.05947 R21 2.66153 0.00002 0.00000 0.00019 0.00019 2.66172 R22 2.65861 0.00002 0.00000 0.00018 0.00018 2.65879 R23 2.62959 -0.00003 0.00000 -0.00005 -0.00005 2.62954 R24 2.05274 -0.00003 0.00000 -0.00009 -0.00009 2.05265 R25 2.64247 -0.00002 0.00000 -0.00003 -0.00003 2.64244 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63698 0.00000 0.00000 0.00006 0.00006 2.63704 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63369 -0.00002 0.00000 -0.00008 -0.00008 2.63360 R30 2.05397 -0.00001 0.00000 -0.00004 -0.00004 2.05393 R31 2.05552 -0.00001 0.00000 -0.00004 -0.00004 2.05548 A1 2.09581 0.00000 0.00000 0.00004 0.00004 2.09585 A2 2.09008 0.00001 0.00000 0.00000 0.00000 2.09008 A3 2.09729 0.00000 0.00000 -0.00003 -0.00003 2.09726 A4 2.11662 0.00001 0.00000 0.00004 0.00004 2.11667 A5 2.08946 0.00000 0.00000 0.00007 0.00007 2.08954 A6 2.07708 -0.00001 0.00000 -0.00012 -0.00012 2.07697 A7 2.05700 -0.00002 0.00000 -0.00014 -0.00014 2.05686 A8 2.07478 -0.00003 0.00000 0.00023 0.00023 2.07501 A9 2.15140 0.00005 0.00000 -0.00010 -0.00010 2.15131 A10 2.11034 0.00000 0.00000 0.00003 0.00003 2.11038 A11 2.09031 0.00000 0.00000 -0.00016 -0.00016 2.09015 A12 2.08243 0.00001 0.00000 0.00013 0.00013 2.08255 A13 2.10197 0.00001 0.00000 0.00001 0.00001 2.10198 A14 2.08722 0.00000 0.00000 0.00002 0.00002 2.08725 A15 2.09396 -0.00001 0.00000 -0.00003 -0.00003 2.09393 A16 2.08454 0.00000 0.00000 0.00001 0.00001 2.08455 A17 2.10010 0.00000 0.00000 0.00002 0.00002 2.10013 A18 2.09852 0.00000 0.00000 -0.00003 -0.00003 2.09849 A19 2.22077 0.00007 0.00000 -0.00027 -0.00027 2.22050 A20 2.01078 -0.00003 0.00000 0.00025 0.00025 2.01103 A21 2.05157 -0.00004 0.00000 -0.00001 -0.00001 2.05156 A22 2.17209 -0.00005 0.00000 -0.00020 -0.00029 2.17180 A23 2.08670 0.00001 0.00000 -0.00331 -0.00339 2.08331 A24 2.01993 0.00020 0.00000 0.00141 0.00133 2.02126 A25 2.17190 0.00001 0.00000 0.00073 0.00065 2.17256 A26 2.01988 0.00017 0.00000 0.00050 0.00043 2.02031 A27 2.08693 -0.00002 0.00000 -0.00322 -0.00329 2.08364 A28 2.22087 0.00002 0.00000 -0.00018 -0.00018 2.22069 A29 2.05149 -0.00001 0.00000 0.00020 0.00020 2.05169 A30 2.01076 -0.00002 0.00000 -0.00004 -0.00004 2.01072 A31 2.15137 0.00000 0.00000 -0.00018 -0.00018 2.15119 A32 2.07484 0.00002 0.00000 0.00029 0.00029 2.07513 A33 2.05698 -0.00002 0.00000 -0.00012 -0.00012 2.05686 A34 2.11039 0.00001 0.00000 0.00007 0.00007 2.11046 A35 2.09030 -0.00001 0.00000 -0.00002 -0.00002 2.09027 A36 2.08240 0.00000 0.00000 -0.00005 -0.00005 2.08235 A37 2.10195 0.00000 0.00000 -0.00001 -0.00001 2.10193 A38 2.08724 0.00000 0.00000 -0.00001 -0.00001 2.08723 A39 2.09397 -0.00001 0.00000 0.00002 0.00002 2.09399 A40 2.08455 0.00000 0.00000 0.00000 0.00000 2.08455 A41 2.09852 0.00000 0.00000 0.00009 0.00009 2.09861 A42 2.10009 0.00000 0.00000 -0.00009 -0.00009 2.10000 A43 2.09582 0.00000 0.00000 0.00006 0.00006 2.09588 A44 2.09726 -0.00001 0.00000 -0.00003 -0.00003 2.09723 A45 2.09010 0.00000 0.00000 -0.00003 -0.00003 2.09008 A46 2.11661 0.00000 0.00000 0.00000 0.00000 2.11660 A47 2.07706 -0.00001 0.00000 -0.00001 -0.00001 2.07705 A48 2.08951 0.00001 0.00000 0.00001 0.00001 2.08952 D1 -0.00402 0.00001 0.00000 0.00017 0.00017 -0.00385 D2 -3.13998 0.00001 0.00000 0.00034 0.00034 -3.13963 D3 3.13888 0.00000 0.00000 -0.00008 -0.00008 3.13880 D4 0.00292 0.00000 0.00000 0.00010 0.00010 0.00302 D5 -0.00382 -0.00001 0.00000 -0.00011 -0.00011 -0.00392 D6 -3.13869 -0.00001 0.00000 -0.00017 -0.00017 -3.13885 D7 3.13646 0.00000 0.00000 0.00014 0.00014 3.13661 D8 0.00159 0.00000 0.00000 0.00008 0.00008 0.00168 D9 0.01237 -0.00001 0.00000 -0.00003 -0.00003 0.01233 D10 -3.12920 -0.00001 0.00000 0.00011 0.00011 -3.12909 D11 -3.13482 -0.00001 0.00000 -0.00021 -0.00021 -3.13503 D12 0.00680 -0.00001 0.00000 -0.00006 -0.00006 0.00673 D13 -0.01321 0.00000 0.00000 -0.00016 -0.00016 -0.01337 D14 3.11296 0.00001 0.00000 -0.00002 -0.00002 3.11294 D15 3.12836 0.00001 0.00000 -0.00031 -0.00031 3.12804 D16 -0.02866 0.00001 0.00000 -0.00017 -0.00017 -0.02883 D17 2.95476 -0.00005 0.00000 -0.00028 -0.00028 2.95448 D18 -0.17444 0.00009 0.00000 0.00243 0.00243 -0.17201 D19 -0.18680 -0.00005 0.00000 -0.00013 -0.00013 -0.18693 D20 2.96718 0.00009 0.00000 0.00258 0.00258 2.96976 D21 0.00578 0.00000 0.00000 0.00022 0.00022 0.00600 D22 3.13935 0.00000 0.00000 0.00016 0.00016 3.13950 D23 -3.12046 0.00000 0.00000 0.00009 0.00009 -3.12038 D24 0.01311 0.00000 0.00000 0.00002 0.00002 0.01312 D25 0.00294 0.00000 0.00000 -0.00009 -0.00009 0.00286 D26 3.13782 0.00000 0.00000 -0.00003 -0.00003 3.13779 D27 -3.13060 0.00000 0.00000 -0.00002 -0.00002 -3.13062 D28 0.00428 0.00000 0.00000 0.00004 0.00004 0.00432 D29 -3.13076 -0.00091 0.00000 0.00969 0.00967 -3.12109 D30 -0.09512 0.00097 0.00000 -0.01507 -0.01505 -0.11016 D31 -0.00182 -0.00105 0.00000 0.00693 0.00691 0.00509 D32 3.03383 0.00082 0.00000 -0.01783 -0.01781 3.01602 D33 -0.94248 0.00434 0.00000 0.00000 0.00000 -0.94248 D34 2.30145 0.00252 0.00000 0.02284 0.02284 2.32429 D35 2.30140 0.00254 0.00000 0.02416 0.02418 2.32558 D36 -0.73785 0.00072 0.00000 0.04700 0.04702 -0.69083 D37 -3.13047 -0.00094 0.00000 0.00865 0.00864 -3.12183 D38 -0.00122 -0.00107 0.00000 0.00608 0.00606 0.00484 D39 -0.09488 0.00095 0.00000 -0.01479 -0.01477 -0.10965 D40 3.03436 0.00082 0.00000 -0.01736 -0.01734 3.01702 D41 -0.18316 -0.00005 0.00000 -0.00092 -0.00092 -0.18408 D42 2.95806 -0.00004 0.00000 -0.00064 -0.00064 2.95743 D43 2.97054 0.00007 0.00000 0.00160 0.00160 2.97213 D44 -0.17143 0.00009 0.00000 0.00188 0.00188 -0.16955 D45 3.12853 0.00002 0.00000 0.00006 0.00006 3.12859 D46 -0.02800 0.00002 0.00000 0.00002 0.00002 -0.02797 D47 -0.01270 0.00000 0.00000 -0.00022 -0.00022 -0.01292 D48 3.11396 0.00000 0.00000 -0.00026 -0.00026 3.11370 D49 -3.12949 -0.00002 0.00000 -0.00028 -0.00028 -3.12976 D50 0.00625 -0.00001 0.00000 -0.00024 -0.00024 0.00600 D51 0.01175 -0.00001 0.00000 0.00000 0.00000 0.01175 D52 -3.13570 0.00000 0.00000 0.00003 0.00003 -3.13567 D53 0.00563 0.00001 0.00000 0.00029 0.00029 0.00592 D54 3.13922 0.00000 0.00000 0.00009 0.00009 3.13931 D55 -3.12109 0.00000 0.00000 0.00033 0.00033 -3.12076 D56 0.01250 0.00000 0.00000 0.00012 0.00012 0.01262 D57 0.00279 0.00000 0.00000 -0.00013 -0.00013 0.00266 D58 3.13779 0.00000 0.00000 -0.00018 -0.00018 3.13762 D59 -3.13077 0.00000 0.00000 0.00008 0.00008 -3.13069 D60 0.00423 0.00000 0.00000 0.00003 0.00003 0.00427 D61 -0.00376 0.00000 0.00000 -0.00009 -0.00009 -0.00385 D62 3.13653 0.00000 0.00000 0.00001 0.00001 3.13655 D63 -3.13875 0.00000 0.00000 -0.00005 -0.00005 -3.13880 D64 0.00154 0.00000 0.00000 0.00006 0.00006 0.00160 D65 -0.00368 0.00001 0.00000 0.00016 0.00016 -0.00352 D66 -3.13938 0.00000 0.00000 0.00013 0.00013 -3.13925 D67 3.13920 0.00000 0.00000 0.00005 0.00005 3.13926 D68 0.00351 0.00000 0.00000 0.00002 0.00002 0.00353 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.034906 0.001800 NO RMS Displacement 0.009506 0.001200 NO Predicted change in Energy=-3.417669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555447 0.728902 0.086321 2 6 0 2.404923 0.821549 1.468646 3 6 0 1.366025 0.148055 2.137076 4 6 0 0.488138 -0.638083 1.365580 5 6 0 0.636782 -0.730234 -0.014901 6 6 0 1.669826 -0.046317 -0.663327 7 1 0 1.785017 -0.123404 -1.741051 8 1 0 -0.051849 -1.344779 -0.589069 9 1 0 -0.308593 -1.192770 1.853052 10 6 0 1.246922 0.294949 3.591953 11 6 0 0.218621 -0.100383 4.370707 12 6 0 0.152851 0.099417 5.818011 13 6 0 1.104859 -0.297302 6.687830 14 6 0 1.091073 -0.149344 8.147531 15 6 0 0.146069 0.636720 8.835289 16 6 0 0.168679 0.730581 10.223431 17 6 0 1.139180 0.048395 10.963731 18 6 0 2.089720 -0.726990 10.298478 19 6 0 2.065298 -0.821463 8.908255 20 1 0 2.807731 -1.429281 8.395937 21 1 0 2.852260 -1.258430 10.861900 22 1 0 1.156228 0.126834 12.047366 23 1 0 -0.569712 1.345201 10.731932 24 1 0 -0.603828 1.189820 8.277077 25 1 0 1.983628 -0.796640 6.280224 26 1 0 -0.789386 0.495115 6.199550 27 1 0 -0.685691 -0.493262 3.903908 28 1 0 2.085510 0.792461 4.078704 29 1 0 3.097512 1.428957 2.047025 30 1 0 3.365439 1.261728 -0.404962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393579 0.000000 3 C 2.440841 1.407019 0.000000 4 C 2.789072 2.411476 1.408511 0.000000 5 C 2.412591 2.781235 2.436020 1.391516 0.000000 6 C 1.395443 2.416375 2.823532 2.421371 1.398348 7 H 2.158535 3.402847 3.910129 3.405576 2.160157 8 H 3.399161 3.868191 3.416253 2.147478 1.086990 9 H 3.875163 3.401238 2.163984 1.086317 2.144044 10 C 3.766963 2.475219 1.467117 2.530422 3.799035 11 C 4.950195 3.748578 2.523363 3.064726 4.450295 12 C 6.246678 4.950786 3.876008 4.525534 5.911462 13 C 6.836463 5.493804 4.579947 5.368688 6.732988 14 C 8.240074 6.875779 6.024086 6.826218 8.195676 15 C 9.075133 7.707400 6.825917 7.585425 8.968569 16 C 10.414301 9.036334 8.195249 8.968657 10.352610 17 C 10.990312 9.610230 8.830132 9.644667 11.017670 18 C 10.325922 8.970131 8.240019 9.075771 10.415221 19 C 8.970530 7.626442 6.875887 7.707983 9.037240 20 H 8.589012 7.294920 6.613611 7.445295 8.714579 21 H 10.961327 9.631181 8.961565 9.805814 11.112701 22 H 12.057649 10.674792 9.912533 10.729957 12.103829 23 H 11.111952 9.743261 8.891107 9.632289 11.011697 24 H 8.791015 7.452714 6.531861 7.232040 8.601316 25 H 6.404584 5.093850 4.294131 5.139587 6.437935 26 H 6.972383 5.717659 4.611934 5.126740 6.492676 27 H 5.154864 4.148629 2.782538 2.800348 4.142723 28 H 4.020448 2.629691 2.168603 3.458192 4.601632 29 H 2.151342 1.087725 2.155660 3.397919 3.868958 30 H 1.086899 2.150989 3.420509 3.875947 3.400828 6 7 8 9 10 6 C 0.000000 7 H 1.086600 0.000000 8 H 2.157703 2.488553 0.000000 9 H 3.400097 4.294685 2.460281 0.000000 10 C 4.289839 5.376383 4.675090 2.767076 0.000000 11 C 5.239314 6.309335 5.120650 2.794611 1.349128 12 C 6.658092 7.736474 6.571019 4.195662 2.488083 13 C 7.377106 8.458066 7.442341 5.116130 3.155217 14 C 8.830446 9.912935 8.891767 6.532095 4.579844 15 C 9.644277 10.729534 9.632447 7.232246 5.368543 16 C 11.017191 12.103332 11.012080 8.601762 6.732672 17 C 11.639546 12.722347 11.697294 9.308116 7.376687 18 C 10.990941 12.058499 11.113355 8.791705 6.836091 19 C 9.611058 10.675840 9.744504 7.453129 5.493558 20 H 9.234592 10.271795 9.429458 7.250983 5.337354 21 H 11.648958 12.698884 11.813805 9.547494 7.605407 22 H 12.722243 13.805014 12.779068 10.383212 8.457570 23 H 11.696314 12.777983 11.647714 9.238181 7.441941 24 H 9.307436 10.382390 9.237826 6.857988 5.116293 25 H 6.991020 8.051927 7.185459 5.001105 2.993510 26 H 7.310263 8.370379 7.072094 4.687447 3.314540 27 H 5.158280 6.173066 4.616674 2.199437 2.110351 28 H 4.833549 5.899038 5.560954 3.824447 1.089805 29 H 3.400107 4.299068 4.955914 4.302631 2.664106 30 H 2.157044 2.490273 4.301818 4.962026 4.625809 11 12 13 14 15 11 C 0.000000 12 C 1.462510 0.000000 13 C 2.488625 1.349181 0.000000 14 C 3.876593 2.523649 1.467245 0.000000 15 C 4.525602 3.064752 2.530465 1.408523 0.000000 16 C 5.911630 4.450431 3.799138 2.436070 1.391495 17 C 6.658644 5.239645 4.289990 2.823544 2.421294 18 C 6.247569 4.950655 3.767142 2.440808 2.788979 19 C 4.951719 3.749011 2.475374 1.406969 2.411443 20 H 4.967085 4.003873 2.664353 2.155658 3.397915 21 H 7.100191 5.879742 4.626017 3.420475 3.875850 22 H 7.737043 6.309705 5.376537 3.910145 3.405560 23 H 6.570873 5.120614 4.675121 3.416284 2.147450 24 H 4.195328 2.794378 2.767101 2.163985 1.086216 25 H 2.691892 2.090049 1.089824 2.168521 3.458251 26 H 2.171489 1.090853 2.110570 2.783178 2.800401 27 H 1.090887 2.172145 3.315824 4.613405 5.127105 28 H 2.089907 2.690849 2.992792 4.293164 5.139143 29 H 4.003298 4.965787 5.337388 6.613093 7.444406 30 H 5.879185 7.099090 7.605820 8.961529 9.804958 16 17 18 19 20 16 C 0.000000 17 C 1.398319 0.000000 18 C 2.412580 1.395461 0.000000 19 C 2.781311 2.416470 1.393643 0.000000 20 H 3.869022 3.400170 2.151375 1.087713 0.000000 21 H 3.400796 2.157036 1.086895 2.151040 2.472275 22 H 2.160209 1.086603 2.158479 3.402894 4.299057 23 H 1.086992 2.157718 3.399181 3.868269 4.955980 24 H 2.143819 3.399858 3.874973 3.401158 4.302621 25 H 4.601666 4.833469 4.020258 2.629417 2.357037 26 H 4.143060 5.159104 5.155967 4.149661 4.633213 27 H 6.493389 7.311953 6.974816 5.720066 5.767014 28 H 6.437060 6.989476 6.402682 5.092124 4.908793 29 H 8.713174 9.233020 8.587795 7.294267 6.968657 30 H 11.111441 11.647987 10.961116 9.631514 9.219999 21 22 23 24 25 21 H 0.000000 22 H 2.490143 0.000000 23 H 4.301822 2.488704 0.000000 24 H 4.961832 4.294509 2.460004 0.000000 25 H 4.686099 5.898926 5.561001 3.824706 0.000000 26 H 6.170414 6.173977 4.616643 2.198447 3.060187 27 H 7.843228 8.372162 7.072150 4.686585 3.586667 28 H 7.127819 8.050230 7.184787 5.001677 2.717041 29 H 9.218688 10.269904 9.427786 7.250562 4.910600 30 H 11.556674 12.697601 11.811976 9.546625 7.130076 26 27 28 29 30 26 H 0.000000 27 H 2.501522 0.000000 28 H 3.584889 3.059933 0.000000 29 H 5.763983 4.632015 2.357327 0.000000 30 H 7.840270 6.169117 4.686330 2.472244 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3165490 0.1501004 0.1466754 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1868485659 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000939 -0.001562 0.000070 Rot= 1.000000 0.000062 -0.000005 -0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.108514308 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008502 -0.000005332 -0.000016008 2 6 -0.000012815 -0.000004707 0.000028618 3 6 0.000010005 0.000007108 -0.000017251 4 6 -0.000014737 -0.000004834 -0.000029527 5 6 0.000001300 0.000005383 0.000017320 6 6 0.000002289 0.000005802 0.000002664 7 1 0.000003052 -0.000000814 -0.000002169 8 1 0.000000431 -0.000003645 -0.000003136 9 1 0.000010439 -0.000000228 -0.000010510 10 6 0.002097415 -0.004154812 0.000645240 11 6 -0.002028773 0.008477208 -0.001231273 12 6 -0.002270012 -0.008435140 0.001065563 13 6 0.002145631 0.004117878 -0.000471176 14 6 -0.000019726 -0.000002844 -0.000063957 15 6 -0.000012531 0.000011201 0.000053406 16 6 0.000005557 -0.000001085 -0.000025617 17 6 0.000006591 -0.000000632 0.000003739 18 6 -0.000001700 0.000000214 -0.000014494 19 6 0.000008787 -0.000000874 0.000028404 20 1 0.000002383 0.000006647 -0.000007712 21 1 -0.000003188 0.000003372 0.000003814 22 1 -0.000007039 0.000007008 -0.000001447 23 1 -0.000000187 -0.000002574 0.000004532 24 1 0.000012606 0.000001423 -0.000008818 25 1 0.000003429 0.000002495 -0.000002765 26 1 0.000015031 -0.000001824 0.000041570 27 1 0.000027196 -0.000011841 0.000029834 28 1 0.000011955 -0.000005859 -0.000015286 29 1 -0.000001532 -0.000001720 -0.000000422 30 1 -0.000000362 -0.000006973 -0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.008477208 RMS 0.001486283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004862292 RMS 0.000571715 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-3.42D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 1.1345D+00 2.0554D-01 Trust test= 9.80D-01 RLast= 6.85D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00211 0.01323 0.01728 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02131 Eigenvalues --- 0.02149 0.02164 0.02176 0.02234 0.02339 Eigenvalues --- 0.02390 0.02488 0.02536 0.02575 0.02608 Eigenvalues --- 0.02660 0.02725 0.02773 0.02857 0.02928 Eigenvalues --- 0.03061 0.11644 0.11964 0.12170 0.12445 Eigenvalues --- 0.12905 0.13563 0.13764 0.14080 0.14666 Eigenvalues --- 0.14980 0.15411 0.15773 0.15811 0.15915 Eigenvalues --- 0.16016 0.16782 0.18966 0.20608 0.20875 Eigenvalues --- 0.21909 0.22080 0.22237 0.22739 0.23062 Eigenvalues --- 0.24010 0.25519 0.32902 0.33779 0.34023 Eigenvalues --- 0.34796 0.34864 0.35020 0.35083 0.35107 Eigenvalues --- 0.35153 0.35186 0.35203 0.35216 0.35230 Eigenvalues --- 0.35324 0.35382 0.35416 0.35729 0.37061 Eigenvalues --- 0.38184 0.41860 0.42133 0.42328 0.42971 Eigenvalues --- 0.44877 0.45634 0.46517 0.47818 0.48779 Eigenvalues --- 0.48991 0.58386 0.604631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.67506995D-07 EMin= 1.94201474D-03 Quartic linear search produced a step of -0.01350. Iteration 1 RMS(Cart)= 0.00345607 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 0.00001 0.00000 0.00003 0.00004 2.63352 R2 2.63700 -0.00001 0.00000 -0.00004 -0.00004 2.63697 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05394 R4 2.65888 -0.00001 0.00000 -0.00001 -0.00001 2.65887 R5 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05550 R6 2.66170 0.00002 0.00000 0.00004 0.00004 2.66174 R7 2.77245 0.00003 0.00001 0.00003 0.00005 2.77250 R8 2.62958 -0.00001 0.00000 -0.00003 -0.00003 2.62955 R9 2.05284 -0.00001 0.00000 -0.00003 -0.00002 2.05282 R10 2.64250 0.00000 0.00000 0.00002 0.00002 2.64252 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R13 2.54948 0.00005 -0.00002 0.00005 0.00004 2.54952 R14 2.05943 0.00000 0.00000 0.00001 0.00001 2.05944 R15 2.76374 0.00001 0.00004 0.00000 0.00005 2.76379 R16 2.06148 -0.00003 0.00000 -0.00007 -0.00006 2.06141 R17 2.54958 -0.00002 -0.00002 0.00002 0.00000 2.54958 R18 2.06141 0.00000 0.00001 -0.00002 -0.00002 2.06139 R19 2.77269 -0.00003 0.00001 -0.00009 -0.00008 2.77261 R20 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 R21 2.66172 0.00001 0.00000 0.00005 0.00005 2.66177 R22 2.65879 0.00001 0.00000 0.00004 0.00004 2.65883 R23 2.62954 -0.00002 0.00000 -0.00006 -0.00006 2.62948 R24 2.05265 0.00000 0.00000 -0.00002 -0.00001 2.05264 R25 2.64244 -0.00001 0.00000 0.00000 0.00000 2.64244 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63704 0.00000 0.00000 -0.00001 -0.00002 2.63702 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63360 -0.00001 0.00000 -0.00001 -0.00001 2.63359 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05548 0.00000 0.00000 0.00001 0.00001 2.05549 A1 2.09585 0.00000 0.00000 -0.00003 -0.00003 2.09581 A2 2.09008 0.00001 0.00000 0.00004 0.00004 2.09012 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.11667 0.00001 0.00000 0.00006 0.00005 2.11672 A5 2.08954 0.00000 0.00000 -0.00003 -0.00003 2.08951 A6 2.07697 -0.00001 0.00000 -0.00003 -0.00003 2.07694 A7 2.05686 -0.00001 0.00000 -0.00004 -0.00004 2.05683 A8 2.07501 -0.00006 0.00000 -0.00031 -0.00032 2.07470 A9 2.15131 0.00007 0.00000 0.00035 0.00035 2.15166 A10 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11036 A11 2.09015 0.00001 0.00000 0.00008 0.00008 2.09024 A12 2.08255 -0.00001 0.00000 -0.00007 -0.00007 2.08248 A13 2.10198 0.00001 0.00000 0.00004 0.00004 2.10203 A14 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A15 2.09393 -0.00001 0.00000 -0.00004 -0.00004 2.09389 A16 2.08455 0.00000 0.00000 -0.00001 -0.00001 2.08454 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.09849 0.00000 0.00000 0.00001 0.00001 2.09850 A19 2.22050 0.00008 0.00000 0.00045 0.00046 2.22096 A20 2.01103 -0.00006 0.00000 -0.00039 -0.00039 2.01064 A21 2.05156 -0.00002 0.00000 -0.00007 -0.00007 2.05149 A22 2.17180 0.00012 0.00000 0.00020 0.00020 2.17200 A23 2.08331 0.00026 0.00005 -0.00003 0.00002 2.08333 A24 2.02126 -0.00012 -0.00002 -0.00014 -0.00015 2.02110 A25 2.17256 0.00001 -0.00001 -0.00042 -0.00043 2.17213 A26 2.02031 0.00000 -0.00001 0.00060 0.00059 2.02090 A27 2.08364 0.00024 0.00004 -0.00019 -0.00015 2.08349 A28 2.22069 0.00000 0.00000 0.00014 0.00014 2.22083 A29 2.05169 0.00000 0.00000 -0.00005 -0.00006 2.05163 A30 2.01072 0.00000 0.00000 -0.00008 -0.00008 2.01064 A31 2.15119 0.00002 0.00000 0.00015 0.00015 2.15134 A32 2.07513 -0.00001 0.00000 -0.00007 -0.00008 2.07505 A33 2.05686 -0.00001 0.00000 -0.00007 -0.00007 2.05679 A34 2.11046 0.00001 0.00000 0.00002 0.00002 2.11048 A35 2.09027 -0.00001 0.00000 -0.00004 -0.00004 2.09023 A36 2.08235 0.00001 0.00000 0.00002 0.00002 2.08237 A37 2.10193 0.00000 0.00000 0.00003 0.00003 2.10197 A38 2.08723 0.00000 0.00000 0.00003 0.00003 2.08726 A39 2.09399 -0.00001 0.00000 -0.00006 -0.00006 2.09393 A40 2.08455 0.00000 0.00000 -0.00002 -0.00002 2.08454 A41 2.09861 -0.00001 0.00000 -0.00006 -0.00006 2.09855 A42 2.10000 0.00001 0.00000 0.00008 0.00008 2.10008 A43 2.09588 0.00000 0.00000 -0.00001 -0.00001 2.09587 A44 2.09723 0.00000 0.00000 -0.00002 -0.00002 2.09721 A45 2.09008 0.00000 0.00000 0.00003 0.00003 2.09010 A46 2.11660 0.00000 0.00000 0.00004 0.00004 2.11665 A47 2.07705 -0.00001 0.00000 -0.00008 -0.00008 2.07697 A48 2.08952 0.00001 0.00000 0.00003 0.00003 2.08955 D1 -0.00385 0.00000 0.00000 0.00019 0.00019 -0.00366 D2 -3.13963 0.00000 0.00000 0.00004 0.00003 -3.13960 D3 3.13880 0.00000 0.00000 0.00016 0.00016 3.13896 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 -0.00392 0.00000 0.00000 -0.00002 -0.00002 -0.00394 D6 -3.13885 0.00000 0.00000 -0.00006 -0.00006 -3.13891 D7 3.13661 0.00000 0.00000 0.00001 0.00001 3.13662 D8 0.00168 0.00000 0.00000 -0.00003 -0.00003 0.00165 D9 0.01233 0.00000 0.00000 -0.00029 -0.00029 0.01204 D10 -3.12909 0.00000 0.00000 -0.00021 -0.00021 -3.12930 D11 -3.13503 0.00000 0.00000 -0.00014 -0.00014 -3.13516 D12 0.00673 0.00000 0.00000 -0.00005 -0.00005 0.00668 D13 -0.01337 0.00000 0.00000 0.00023 0.00023 -0.01314 D14 3.11294 0.00000 0.00000 0.00036 0.00036 3.11330 D15 3.12804 0.00000 0.00000 0.00014 0.00014 3.12819 D16 -0.02883 0.00000 0.00000 0.00027 0.00027 -0.02856 D17 2.95448 0.00000 0.00000 0.00335 0.00336 2.95784 D18 -0.17201 0.00001 -0.00003 0.00331 0.00327 -0.16873 D19 -0.18693 0.00000 0.00000 0.00344 0.00344 -0.18349 D20 2.96976 0.00001 -0.00003 0.00340 0.00336 2.97312 D21 0.00600 0.00000 0.00000 -0.00007 -0.00007 0.00593 D22 3.13950 0.00000 0.00000 0.00000 -0.00001 3.13949 D23 -3.12038 0.00000 0.00000 -0.00020 -0.00020 -3.12058 D24 0.01312 0.00000 0.00000 -0.00014 -0.00014 0.01299 D25 0.00286 0.00000 0.00000 -0.00004 -0.00004 0.00282 D26 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D27 -3.13062 0.00000 0.00000 -0.00010 -0.00010 -3.13072 D28 0.00432 0.00000 0.00000 -0.00006 -0.00006 0.00426 D29 -3.12109 -0.00121 -0.00013 0.00042 0.00029 -3.12081 D30 -0.11016 0.00124 0.00020 0.00071 0.00091 -0.10925 D31 0.00509 -0.00122 -0.00009 0.00046 0.00037 0.00546 D32 3.01602 0.00124 0.00024 0.00075 0.00100 3.01702 D33 -0.94248 0.00486 0.00000 0.00000 0.00000 -0.94248 D34 2.32429 0.00247 -0.00031 0.00019 -0.00012 2.32418 D35 2.32558 0.00246 -0.00033 -0.00029 -0.00062 2.32496 D36 -0.69083 0.00007 -0.00063 -0.00010 -0.00074 -0.69157 D37 -3.12183 -0.00123 -0.00012 -0.00017 -0.00029 -3.12212 D38 0.00484 -0.00122 -0.00008 0.00029 0.00021 0.00505 D39 -0.10965 0.00122 0.00020 -0.00031 -0.00011 -0.10977 D40 3.01702 0.00123 0.00023 0.00015 0.00038 3.01740 D41 -0.18408 0.00001 0.00001 0.00238 0.00240 -0.18169 D42 2.95743 0.00001 0.00001 0.00257 0.00258 2.96000 D43 2.97213 0.00000 -0.00002 0.00193 0.00191 2.97404 D44 -0.16955 0.00000 -0.00003 0.00211 0.00209 -0.16746 D45 3.12859 0.00000 0.00000 0.00019 0.00019 3.12878 D46 -0.02797 0.00000 0.00000 0.00020 0.00020 -0.02777 D47 -0.01292 0.00000 0.00000 0.00001 0.00001 -0.01290 D48 3.11370 -0.00001 0.00000 0.00002 0.00002 3.11373 D49 -3.12976 0.00000 0.00000 -0.00022 -0.00022 -3.12998 D50 0.00600 0.00000 0.00000 -0.00003 -0.00003 0.00597 D51 0.01175 0.00000 0.00000 -0.00005 -0.00005 0.01170 D52 -3.13567 0.00001 0.00000 0.00014 0.00014 -3.13553 D53 0.00592 0.00000 0.00000 0.00002 0.00001 0.00594 D54 3.13931 0.00000 0.00000 0.00010 0.00010 3.13940 D55 -3.12076 0.00000 0.00000 0.00001 0.00001 -3.12076 D56 0.01262 0.00000 0.00000 0.00009 0.00009 0.01271 D57 0.00266 0.00000 0.00000 -0.00001 -0.00001 0.00265 D58 3.13762 0.00000 0.00000 0.00002 0.00003 3.13764 D59 -3.13069 0.00000 0.00000 -0.00009 -0.00009 -3.13078 D60 0.00427 0.00000 0.00000 -0.00006 -0.00006 0.00421 D61 -0.00385 0.00000 0.00000 -0.00002 -0.00002 -0.00388 D62 3.13655 0.00000 0.00000 -0.00003 -0.00003 3.13652 D63 -3.13880 0.00000 0.00000 -0.00006 -0.00006 -3.13886 D64 0.00160 0.00000 0.00000 -0.00006 -0.00006 0.00153 D65 -0.00352 0.00000 0.00000 0.00005 0.00005 -0.00347 D66 -3.13925 0.00000 0.00000 -0.00013 -0.00013 -3.13938 D67 3.13926 0.00000 0.00000 0.00006 0.00006 3.13931 D68 0.00353 0.00000 0.00000 -0.00013 -0.00013 0.00340 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010432 0.001800 NO RMS Displacement 0.003456 0.001200 NO Predicted change in Energy=-1.962566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558380 0.726045 0.087769 2 6 0 2.406681 0.818470 1.469999 3 6 0 1.365190 0.147672 2.137091 4 6 0 0.485619 -0.635311 1.364271 5 6 0 0.635391 -0.727177 -0.016092 6 6 0 1.671176 -0.046094 -0.663150 7 1 0 1.787207 -0.122977 -1.740802 8 1 0 -0.054568 -1.339259 -0.591304 9 1 0 -0.313432 -1.187691 1.850534 10 6 0 1.245586 0.294333 3.591976 11 6 0 0.217448 -0.101221 4.370866 12 6 0 0.151348 0.098832 5.818145 13 6 0 1.103706 -0.297501 6.687755 14 6 0 1.090507 -0.149354 8.147398 15 6 0 0.143994 0.634321 8.835857 16 6 0 0.167561 0.728532 10.223927 17 6 0 1.140527 0.049139 10.963557 18 6 0 2.092569 -0.723830 10.297657 19 6 0 2.067172 -0.818696 8.907484 20 1 0 2.810853 -1.424518 8.394607 21 1 0 2.857031 -1.253058 10.860553 22 1 0 1.158215 0.127892 12.047156 23 1 0 -0.572073 1.341194 10.732983 24 1 0 -0.607863 1.185274 8.278173 25 1 0 1.982667 -0.796292 6.279877 26 1 0 -0.790847 0.494266 6.200034 27 1 0 -0.686455 -0.495157 3.904245 28 1 0 2.084098 0.792021 4.078692 29 1 0 3.100506 1.423504 2.049377 30 1 0 3.370482 1.256643 -0.402434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393598 0.000000 3 C 2.440889 1.407013 0.000000 4 C 2.789102 2.411460 1.408531 0.000000 5 C 2.412577 2.781179 2.436014 1.391500 0.000000 6 C 1.395424 2.416353 2.823566 2.421397 1.398360 7 H 2.158522 3.402839 3.910167 3.405598 2.160176 8 H 3.399135 3.868140 3.416258 2.147467 1.086994 9 H 3.875182 3.401250 2.164043 1.086304 2.143976 10 C 3.766865 2.475004 1.467141 2.530704 3.799207 11 C 4.950682 3.748813 2.523690 3.065417 4.451056 12 C 6.246952 4.950836 3.876332 4.526334 5.912267 13 C 6.835462 5.492551 4.579857 5.369882 6.733907 14 C 8.238847 6.874348 6.023907 6.827361 8.196559 15 C 9.075612 7.707758 6.826537 7.586388 8.969512 16 C 10.414304 9.036205 8.195646 8.969656 10.353547 17 C 10.988688 9.608468 8.829874 9.645914 11.018644 18 C 10.322836 8.966878 8.239140 9.077198 10.416180 19 C 8.967435 7.623108 6.874945 7.709411 9.038174 20 H 8.584418 7.290031 6.611976 7.446825 8.715434 21 H 10.957140 9.626866 8.960269 9.807374 11.113669 22 H 12.055919 10.672948 9.912245 10.731212 12.104811 23 H 11.112999 9.744182 8.891954 9.633175 11.012663 24 H 8.793106 7.454747 6.533180 7.232723 8.602208 25 H 6.402434 5.091382 4.293602 5.141036 6.438878 26 H 6.973581 5.718612 4.612605 5.127369 6.493559 27 H 5.156140 4.149537 2.783040 2.800869 4.143689 28 H 4.019548 2.628695 2.168369 3.458395 4.601518 29 H 2.151338 1.087722 2.155635 3.397900 3.868899 30 H 1.086897 2.151027 3.420556 3.875975 3.400813 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157692 2.488538 0.000000 9 H 3.400077 4.294647 2.460194 0.000000 10 C 4.289886 5.376432 4.675345 2.767590 0.000000 11 C 5.240008 6.310079 5.121509 2.795411 1.349149 12 C 6.658684 7.737112 6.572026 4.196795 2.488254 13 C 7.377061 8.458026 7.443893 5.118537 3.155035 14 C 8.830266 9.912748 8.893367 6.534499 4.579604 15 C 9.645019 10.730301 9.633577 7.233512 5.369114 16 C 11.017684 12.103844 11.013369 8.603311 6.733011 17 C 11.639200 12.721971 11.699175 9.310796 7.376405 18 C 10.989822 12.057312 11.115683 8.795334 6.835217 19 C 9.609931 10.674662 9.746781 7.456807 5.492583 20 H 9.232653 10.269780 9.432100 7.255490 5.335708 21 H 11.647264 12.697077 11.816508 9.551782 7.604169 22 H 12.721843 13.804577 12.781003 10.385933 8.457269 23 H 11.697375 12.779097 11.648695 9.239050 7.442700 24 H 9.309004 10.384014 9.238345 6.858002 5.117567 25 H 6.990383 8.051263 7.187368 5.004432 2.992919 26 H 7.311419 8.371632 7.072919 4.687756 3.314966 27 H 5.159572 6.174470 4.617548 2.199199 2.110353 28 H 4.833012 5.898463 5.561034 3.825192 1.089810 29 H 3.400074 4.299048 4.955859 4.302656 2.663713 30 H 2.157020 2.490249 4.301785 4.962042 4.625639 11 12 13 14 15 11 C 0.000000 12 C 1.462534 0.000000 13 C 2.488364 1.349181 0.000000 14 C 3.876434 2.523695 1.467201 0.000000 15 C 4.525767 3.064864 2.530550 1.408549 0.000000 16 C 5.911793 4.450584 3.799161 2.436080 1.391463 17 C 6.658698 5.239867 4.289988 2.823588 2.421285 18 C 6.247446 4.950873 3.767094 2.440854 2.788974 19 C 4.951480 3.749168 2.475300 1.406991 2.411431 20 H 4.966625 4.003964 2.664182 2.155632 3.397890 21 H 7.100012 5.879984 4.625957 3.420523 3.875843 22 H 7.737116 6.309929 5.376533 3.910187 3.405518 23 H 6.571183 5.120785 4.675193 3.416307 2.147442 24 H 4.195624 2.794369 2.767223 2.163976 1.086209 25 H 2.691365 2.090018 1.089830 2.168436 3.458382 26 H 2.171893 1.090843 2.110473 2.783157 2.800198 27 H 1.090853 2.172037 3.315369 4.613189 5.127003 28 H 2.089888 2.691047 2.992564 4.292759 5.139990 29 H 4.003264 4.965471 5.335131 6.610586 7.444467 30 H 5.879610 7.099222 7.604237 8.959618 9.805281 16 17 18 19 20 16 C 0.000000 17 C 1.398317 0.000000 18 C 2.412560 1.395452 0.000000 19 C 2.781268 2.416452 1.393637 0.000000 20 H 3.868983 3.400170 2.151394 1.087716 0.000000 21 H 3.400770 2.157014 1.086893 2.151052 2.472331 22 H 2.160169 1.086601 2.158517 3.402906 4.299105 23 H 1.086992 2.157677 3.399140 3.868227 4.955942 24 H 2.143794 3.399846 3.874961 3.401137 4.302580 25 H 4.601655 4.833302 4.019936 2.629062 2.356405 26 H 4.143083 5.159408 5.156390 4.149991 4.633587 27 H 6.493468 7.312181 6.975025 5.720099 5.766994 28 H 6.437473 6.988817 6.401047 5.090377 4.905950 29 H 8.712544 9.230005 8.582605 7.288956 6.961112 30 H 11.111128 11.645450 10.956609 9.627058 9.213563 21 22 23 24 25 21 H 0.000000 22 H 2.490186 0.000000 23 H 4.301764 2.488584 0.000000 24 H 4.961818 4.294452 2.460017 0.000000 25 H 4.685696 5.898758 5.561088 3.825001 0.000000 26 H 6.170947 6.174294 4.616576 2.197644 3.060113 27 H 7.843527 8.372454 7.072265 4.686285 3.585878 28 H 7.125547 8.049519 7.185849 5.003693 2.716292 29 H 9.211954 10.266776 9.428660 7.253045 4.906545 30 H 11.550633 12.694901 11.813061 9.549098 7.126981 26 27 28 29 30 26 H 0.000000 27 H 2.502099 0.000000 28 H 3.585256 3.059938 0.000000 29 H 5.764899 4.632804 2.355838 0.000000 30 H 7.841586 6.170497 4.685205 2.472268 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3155694 0.1501303 0.1466581 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1831902686 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000193 -0.000178 0.000005 Rot= 1.000000 0.000008 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.108514526 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002137 -0.000001794 -0.000001361 2 6 -0.000003299 -0.000004302 0.000001631 3 6 0.000002216 -0.000001800 0.000000739 4 6 -0.000002094 -0.000002927 -0.000009972 5 6 0.000000533 0.000001572 0.000005178 6 6 0.000002991 0.000000069 0.000000916 7 1 0.000000603 -0.000001021 0.000000043 8 1 -0.000000412 -0.000001443 0.000000335 9 1 0.000001645 -0.000000406 -0.000002484 10 6 0.002090102 -0.004138893 0.000677684 11 6 -0.002067580 0.008460014 -0.001273842 12 6 -0.002171713 -0.008456938 0.001080770 13 6 0.002154398 0.004138000 -0.000470472 14 6 -0.000003347 -0.000002568 -0.000011260 15 6 -0.000001452 0.000003464 0.000014213 16 6 -0.000002395 0.000002762 -0.000006012 17 6 0.000001939 0.000000414 0.000001501 18 6 -0.000000121 -0.000000631 -0.000005913 19 6 0.000000123 0.000000642 0.000008294 20 1 0.000000731 0.000001735 -0.000000733 21 1 -0.000000844 0.000001073 0.000001650 22 1 -0.000000776 0.000002583 -0.000000236 23 1 -0.000001100 0.000001053 -0.000000516 24 1 0.000002407 0.000002471 -0.000003824 25 1 -0.000001217 0.000002749 0.000001020 26 1 -0.000002475 -0.000001992 -0.000011324 27 1 -0.000004057 0.000002307 0.000006341 28 1 0.000002024 -0.000002081 -0.000002119 29 1 0.000000432 -0.000000873 0.000000219 30 1 0.000000603 -0.000003239 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460014 RMS 0.001486303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004858908 RMS 0.000571059 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-07 DEPred=-1.96D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.42D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00175 0.00199 0.01332 0.01724 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02139 Eigenvalues --- 0.02151 0.02165 0.02176 0.02231 0.02338 Eigenvalues --- 0.02376 0.02493 0.02534 0.02574 0.02607 Eigenvalues --- 0.02659 0.02725 0.02772 0.02848 0.02902 Eigenvalues --- 0.03026 0.11906 0.12110 0.12173 0.12513 Eigenvalues --- 0.12971 0.13587 0.13834 0.14270 0.14639 Eigenvalues --- 0.15404 0.15504 0.15765 0.15812 0.15910 Eigenvalues --- 0.16018 0.17266 0.18924 0.20653 0.20861 Eigenvalues --- 0.21761 0.22065 0.22236 0.22462 0.23059 Eigenvalues --- 0.23765 0.25108 0.32856 0.33683 0.34022 Eigenvalues --- 0.34807 0.34865 0.35056 0.35101 0.35106 Eigenvalues --- 0.35153 0.35187 0.35203 0.35213 0.35231 Eigenvalues --- 0.35323 0.35383 0.35421 0.35714 0.36995 Eigenvalues --- 0.37860 0.41861 0.42014 0.42316 0.42824 Eigenvalues --- 0.44873 0.45641 0.46514 0.47818 0.48744 Eigenvalues --- 0.48969 0.58632 0.605851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52119144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11705 -0.11705 Iteration 1 RMS(Cart)= 0.00122183 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 0.00000 0.00000 0.00000 0.00000 2.63352 R2 2.63697 0.00000 0.00000 -0.00001 -0.00001 2.63695 R3 2.05394 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65887 0.00000 0.00000 0.00000 0.00000 2.65887 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66174 0.00001 0.00000 0.00001 0.00001 2.66175 R7 2.77250 0.00001 0.00001 -0.00001 0.00000 2.77250 R8 2.62955 0.00000 0.00000 -0.00001 -0.00001 2.62954 R9 2.05282 0.00000 0.00000 0.00000 -0.00001 2.05281 R10 2.64252 0.00000 0.00000 0.00000 0.00001 2.64252 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54952 -0.00001 0.00000 -0.00002 -0.00001 2.54951 R14 2.05944 0.00000 0.00000 0.00000 0.00000 2.05945 R15 2.76379 0.00000 0.00001 0.00001 0.00001 2.76380 R16 2.06141 0.00000 -0.00001 0.00000 0.00000 2.06141 R17 2.54958 0.00000 0.00000 0.00000 0.00000 2.54958 R18 2.06139 0.00000 0.00000 0.00000 -0.00001 2.06139 R19 2.77261 0.00000 -0.00001 -0.00001 -0.00002 2.77259 R20 2.05948 0.00000 0.00000 -0.00001 0.00000 2.05947 R21 2.66177 0.00000 0.00001 0.00001 0.00001 2.66179 R22 2.65883 0.00000 0.00000 0.00000 0.00001 2.65884 R23 2.62948 -0.00001 -0.00001 -0.00001 -0.00002 2.62946 R24 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R25 2.64244 0.00000 0.00000 0.00001 0.00001 2.64244 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63359 0.00000 0.00000 -0.00001 -0.00001 2.63358 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09581 0.00000 0.00000 -0.00001 -0.00001 2.09580 A2 2.09012 0.00000 0.00000 0.00000 0.00001 2.09012 A3 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A4 2.11672 0.00000 0.00001 0.00002 0.00003 2.11675 A5 2.08951 0.00000 0.00000 -0.00001 -0.00001 2.08950 A6 2.07694 0.00000 0.00000 -0.00001 -0.00002 2.07693 A7 2.05683 0.00000 0.00000 -0.00002 -0.00002 2.05680 A8 2.07470 -0.00002 -0.00004 -0.00007 -0.00011 2.07459 A9 2.15166 0.00002 0.00004 0.00009 0.00013 2.15179 A10 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A11 2.09024 0.00000 0.00001 0.00002 0.00003 2.09027 A12 2.08248 0.00000 -0.00001 -0.00002 -0.00003 2.08246 A13 2.10203 0.00000 0.00000 0.00001 0.00002 2.10204 A14 2.08725 0.00000 0.00000 -0.00002 -0.00002 2.08723 A15 2.09389 0.00000 0.00000 0.00000 0.00000 2.09388 A16 2.08454 0.00000 0.00000 -0.00001 -0.00001 2.08454 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A19 2.22096 0.00002 0.00005 0.00012 0.00017 2.22113 A20 2.01064 -0.00001 -0.00005 -0.00007 -0.00012 2.01053 A21 2.05149 -0.00001 -0.00001 -0.00005 -0.00005 2.05144 A22 2.17200 0.00007 0.00002 -0.00007 -0.00005 2.17195 A23 2.08333 0.00027 0.00000 0.00009 0.00009 2.08342 A24 2.02110 -0.00008 -0.00002 -0.00004 -0.00006 2.02105 A25 2.17213 0.00009 -0.00005 0.00013 0.00008 2.17220 A26 2.02090 -0.00009 0.00007 -0.00019 -0.00012 2.02078 A27 2.08349 0.00026 -0.00002 0.00005 0.00004 2.08353 A28 2.22083 0.00000 0.00002 0.00001 0.00003 2.22086 A29 2.05163 0.00000 -0.00001 0.00000 -0.00001 2.05162 A30 2.01064 0.00000 -0.00001 -0.00001 -0.00002 2.01062 A31 2.15134 0.00000 0.00002 0.00001 0.00003 2.15136 A32 2.07505 0.00000 -0.00001 0.00000 -0.00001 2.07505 A33 2.05679 0.00000 -0.00001 -0.00001 -0.00002 2.05677 A34 2.11048 0.00000 0.00000 0.00001 0.00001 2.11050 A35 2.09023 0.00000 0.00000 -0.00002 -0.00003 2.09020 A36 2.08237 0.00000 0.00000 0.00001 0.00002 2.08239 A37 2.10197 0.00000 0.00000 -0.00001 0.00000 2.10196 A38 2.08726 0.00000 0.00000 0.00000 0.00000 2.08727 A39 2.09393 0.00000 -0.00001 0.00001 0.00000 2.09393 A40 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A41 2.09855 0.00000 -0.00001 0.00000 -0.00001 2.09854 A42 2.10008 0.00000 0.00001 0.00000 0.00001 2.10009 A43 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A44 2.09721 0.00000 0.00000 -0.00001 -0.00001 2.09720 A45 2.09010 0.00000 0.00000 0.00000 0.00001 2.09011 A46 2.11665 0.00000 0.00001 0.00000 0.00001 2.11666 A47 2.07697 0.00000 -0.00001 0.00000 -0.00001 2.07696 A48 2.08955 0.00000 0.00000 0.00000 0.00000 2.08956 D1 -0.00366 0.00000 0.00002 0.00005 0.00007 -0.00359 D2 -3.13960 0.00000 0.00000 0.00003 0.00003 -3.13957 D3 3.13896 0.00000 0.00002 0.00003 0.00005 3.13901 D4 0.00302 0.00000 0.00000 0.00001 0.00001 0.00303 D5 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00395 D6 -3.13891 0.00000 -0.00001 -0.00004 -0.00005 -3.13896 D7 3.13662 0.00000 0.00000 0.00002 0.00002 3.13663 D8 0.00165 0.00000 0.00000 -0.00003 -0.00003 0.00162 D9 0.01204 0.00000 -0.00003 -0.00007 -0.00010 0.01194 D10 -3.12930 0.00000 -0.00002 -0.00002 -0.00005 -3.12935 D11 -3.13516 0.00000 -0.00002 -0.00005 -0.00006 -3.13523 D12 0.00668 0.00000 -0.00001 0.00000 -0.00001 0.00667 D13 -0.01314 0.00000 0.00003 0.00004 0.00007 -0.01307 D14 3.11330 0.00000 0.00004 0.00012 0.00016 3.11346 D15 3.12819 0.00000 0.00002 -0.00001 0.00001 3.12820 D16 -0.02856 0.00000 0.00003 0.00007 0.00010 -0.02846 D17 2.95784 0.00000 0.00039 0.00104 0.00143 2.95927 D18 -0.16873 0.00000 0.00038 0.00091 0.00130 -0.16744 D19 -0.18349 0.00000 0.00040 0.00109 0.00149 -0.18200 D20 2.97312 0.00000 0.00039 0.00096 0.00135 2.97448 D21 0.00593 0.00000 -0.00001 0.00000 0.00000 0.00593 D22 3.13949 0.00000 0.00000 0.00003 0.00003 3.13952 D23 -3.12058 0.00000 -0.00002 -0.00007 -0.00009 -3.12067 D24 0.01299 0.00000 -0.00002 -0.00004 -0.00006 0.01293 D25 0.00282 0.00000 0.00000 -0.00003 -0.00003 0.00279 D26 3.13779 0.00000 0.00000 0.00002 0.00002 3.13781 D27 -3.13072 0.00000 -0.00001 -0.00005 -0.00006 -3.13078 D28 0.00426 0.00000 -0.00001 -0.00001 -0.00001 0.00424 D29 -3.12081 -0.00122 0.00003 0.00017 0.00021 -3.12060 D30 -0.10925 0.00122 0.00011 -0.00005 0.00005 -0.10920 D31 0.00546 -0.00122 0.00004 0.00030 0.00035 0.00580 D32 3.01702 0.00123 0.00012 0.00008 0.00019 3.01721 D33 -0.94248 0.00486 0.00000 0.00000 0.00000 -0.94248 D34 2.32418 0.00247 -0.00001 0.00009 0.00008 2.32425 D35 2.32496 0.00247 -0.00007 0.00022 0.00014 2.32511 D36 -0.69157 0.00008 -0.00009 0.00030 0.00022 -0.69135 D37 -3.12212 -0.00122 -0.00003 0.00004 0.00001 -3.12211 D38 0.00505 -0.00122 0.00002 0.00009 0.00012 0.00517 D39 -0.10977 0.00122 -0.00001 -0.00007 -0.00008 -0.10985 D40 3.01740 0.00123 0.00004 -0.00001 0.00003 3.01743 D41 -0.18169 0.00000 0.00028 0.00010 0.00038 -0.18131 D42 2.96000 0.00000 0.00030 0.00013 0.00043 2.96043 D43 2.97404 0.00000 0.00022 0.00004 0.00026 2.97431 D44 -0.16746 0.00000 0.00024 0.00008 0.00032 -0.16714 D45 3.12878 0.00000 0.00002 0.00000 0.00002 3.12881 D46 -0.02777 0.00000 0.00002 -0.00002 0.00001 -0.02777 D47 -0.01290 0.00000 0.00000 -0.00003 -0.00003 -0.01294 D48 3.11373 0.00000 0.00000 -0.00005 -0.00005 3.11368 D49 -3.12998 0.00000 -0.00003 -0.00002 -0.00004 -3.13002 D50 0.00597 0.00000 0.00000 0.00002 0.00002 0.00599 D51 0.01170 0.00000 -0.00001 0.00002 0.00001 0.01171 D52 -3.13553 0.00000 0.00002 0.00005 0.00007 -3.13546 D53 0.00594 0.00000 0.00000 0.00003 0.00003 0.00597 D54 3.13940 0.00000 0.00001 0.00003 0.00004 3.13944 D55 -3.12076 0.00000 0.00000 0.00005 0.00005 -3.12071 D56 0.01271 0.00000 0.00001 0.00005 0.00006 0.01277 D57 0.00265 0.00000 0.00000 -0.00001 -0.00001 0.00264 D58 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D59 -3.13078 0.00000 -0.00001 -0.00001 -0.00002 -3.13080 D60 0.00421 0.00000 -0.00001 -0.00002 -0.00003 0.00418 D61 -0.00388 0.00000 0.00000 -0.00001 -0.00001 -0.00388 D62 3.13652 0.00000 0.00000 -0.00002 -0.00002 3.13650 D63 -3.13886 0.00000 -0.00001 0.00001 0.00000 -3.13886 D64 0.00153 0.00000 -0.00001 0.00000 -0.00001 0.00152 D65 -0.00347 0.00000 0.00001 0.00000 0.00001 -0.00346 D66 -3.13938 0.00000 -0.00002 -0.00003 -0.00005 -3.13943 D67 3.13931 0.00000 0.00001 0.00002 0.00002 3.13934 D68 0.00340 0.00000 -0.00002 -0.00002 -0.00004 0.00337 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004456 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-3.097952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559299 0.725170 0.088231 2 6 0 2.407267 0.817328 1.470443 3 6 0 1.364868 0.147450 2.137039 4 6 0 0.484618 -0.634261 1.363689 5 6 0 0.634697 -0.725827 -0.016654 6 6 0 1.671452 -0.045721 -0.663195 7 1 0 1.787693 -0.122367 -1.740840 8 1 0 -0.055820 -1.336901 -0.592270 9 1 0 -0.315273 -1.185829 1.849486 10 6 0 1.245161 0.293857 3.591940 11 6 0 0.217232 -0.102052 4.370915 12 6 0 0.151188 0.098128 5.818186 13 6 0 1.103733 -0.297687 6.687823 14 6 0 1.090545 -0.149364 8.147439 15 6 0 0.143483 0.633648 8.835915 16 6 0 0.167128 0.728066 10.223960 17 6 0 1.140747 0.049580 10.963571 18 6 0 2.093347 -0.722696 10.297665 19 6 0 2.067853 -0.817788 8.907514 20 1 0 2.812000 -1.423031 8.394625 21 1 0 2.858324 -1.251193 10.860550 22 1 0 1.158500 0.128515 12.047156 23 1 0 -0.572962 1.340175 10.733019 24 1 0 -0.608860 1.183929 8.278223 25 1 0 1.982937 -0.796066 6.279974 26 1 0 -0.791202 0.493153 6.200008 27 1 0 -0.686628 -0.496276 3.904458 28 1 0 2.083617 0.791631 4.078667 29 1 0 3.101587 1.421416 2.050216 30 1 0 3.372145 1.255012 -0.401555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393599 0.000000 3 C 2.440910 1.407012 0.000000 4 C 2.789113 2.411449 1.408539 0.000000 5 C 2.412569 2.781149 2.436012 1.391494 0.000000 6 C 1.395416 2.416337 2.823582 2.421407 1.398364 7 H 2.158517 3.402828 3.910183 3.405605 2.160182 8 H 3.399127 3.868111 3.416252 2.147452 1.086995 9 H 3.875191 3.401255 2.164068 1.086301 2.143950 10 C 3.766825 2.474927 1.467141 2.530797 3.799260 11 C 4.950854 3.748900 2.523791 3.065640 4.451306 12 C 6.246965 4.950759 3.876377 4.526600 5.912532 13 C 6.835168 5.492132 4.579954 5.370567 6.734487 14 C 8.238500 6.873902 6.023974 6.827997 8.197104 15 C 9.075601 7.707700 6.826648 7.586707 8.969807 16 C 10.414197 9.036053 8.195730 8.970013 10.353868 17 C 10.988254 9.607965 8.829919 9.646547 11.019196 18 C 10.322111 8.966051 8.239154 9.078092 10.416950 19 C 8.966716 7.622259 6.874970 7.710358 9.038980 20 H 8.583403 7.288848 6.611958 7.448015 8.716441 21 H 10.956198 9.625816 8.960260 9.808438 11.114588 22 H 12.055460 10.672429 9.912284 10.731841 12.105361 23 H 11.113092 9.744252 8.892056 9.633339 11.012823 24 H 8.793388 7.455018 6.533302 7.232724 8.602243 25 H 6.401877 5.090647 4.293733 5.142081 6.439736 26 H 6.973773 5.718748 4.612577 5.127256 6.493534 27 H 5.156701 4.149960 2.783305 2.801136 4.144118 28 H 4.019238 2.628354 2.168292 3.458478 4.601489 29 H 2.151330 1.087722 2.155625 3.397889 3.868869 30 H 1.086895 2.151031 3.420572 3.875984 3.400808 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 H 2.157694 2.488543 0.000000 9 H 3.400072 4.294632 2.460144 0.000000 10 C 4.289896 5.376443 4.675419 2.767774 0.000000 11 C 5.240247 6.310334 5.121778 2.795664 1.349141 12 C 6.658843 7.737289 6.572374 4.197226 2.488224 13 C 7.377212 8.458186 7.444749 5.119754 3.155062 14 C 8.830372 9.912861 8.894207 6.535656 4.579620 15 C 9.645171 10.730459 9.633974 7.234027 5.369211 16 C 11.017798 12.103963 11.013838 8.603924 6.733081 17 C 11.639261 12.722035 11.700067 9.311969 7.376416 18 C 10.989847 12.057340 11.116963 8.797026 6.835170 19 C 9.609979 10.674716 9.748096 7.458586 5.492532 20 H 9.232655 10.269790 9.433774 7.257751 5.335585 21 H 11.647253 12.697068 11.818065 9.553808 7.604088 22 H 12.721890 13.804625 12.781905 10.387106 8.457276 23 H 11.697512 12.779237 11.648877 9.239278 7.442806 24 H 9.309179 10.384195 9.238295 6.857887 5.117702 25 H 6.990538 8.051425 7.188655 5.006287 2.992953 26 H 7.311539 8.371776 7.072830 4.687486 3.314892 27 H 5.160135 6.175068 4.617914 2.199159 2.110399 28 H 4.832835 5.898273 5.561069 3.825476 1.089812 29 H 3.400055 4.299034 4.955831 4.302667 2.663572 30 H 2.157016 2.490250 4.301782 4.962050 4.625569 11 12 13 14 15 11 C 0.000000 12 C 1.462542 0.000000 13 C 2.488418 1.349178 0.000000 14 C 3.876474 2.523701 1.467192 0.000000 15 C 4.525807 3.064887 2.530566 1.408556 0.000000 16 C 5.911831 4.450609 3.799166 2.436087 1.391453 17 C 6.658753 5.239902 4.289986 2.823596 2.421278 18 C 6.247510 4.950906 3.767085 2.440859 2.788969 19 C 4.951546 3.749194 2.475290 1.406996 2.411429 20 H 4.966694 4.003984 2.664160 2.155629 3.397889 21 H 7.100088 5.880024 4.625949 3.420532 3.875839 22 H 7.737172 6.309966 5.376532 3.910195 3.405508 23 H 6.571210 5.120806 4.675201 3.416314 2.147435 24 H 4.195621 2.794355 2.767225 2.163966 1.086209 25 H 2.691445 2.090009 1.089827 2.168414 3.458397 26 H 2.171817 1.090840 2.110491 2.783215 2.800247 27 H 1.090852 2.172005 3.315411 4.613196 5.126898 28 H 2.089849 2.690939 2.992404 4.292618 5.140087 29 H 4.003260 4.965233 5.334241 6.609672 7.444237 30 H 5.879759 7.099163 7.603673 8.958977 9.805162 16 17 18 19 20 16 C 0.000000 17 C 1.398321 0.000000 18 C 2.412563 1.395452 0.000000 19 C 2.781267 2.416448 1.393633 0.000000 20 H 3.868983 3.400170 2.151394 1.087718 0.000000 21 H 3.400771 2.157010 1.086894 2.151053 2.472339 22 H 2.160167 1.086601 2.158521 3.402905 4.299109 23 H 1.086992 2.157681 3.399143 3.868227 4.955942 24 H 2.143795 3.399847 3.874956 3.401128 4.302566 25 H 4.601649 4.833269 4.019878 2.629002 2.356306 26 H 4.143159 5.159527 5.156521 4.150103 4.633699 27 H 6.493382 7.312204 6.975143 5.720237 5.767224 28 H 6.437514 6.988673 6.400720 5.090014 4.905381 29 H 8.712167 9.229015 8.581036 7.287330 6.958897 30 H 11.110867 11.644668 10.955362 9.625822 9.211865 21 22 23 24 25 21 H 0.000000 22 H 2.490186 0.000000 23 H 4.301764 2.488582 0.000000 24 H 4.961813 4.294451 2.460025 0.000000 25 H 4.685629 5.898723 5.561094 3.825022 0.000000 26 H 6.171096 6.174418 4.616629 2.197590 3.060119 27 H 7.843710 8.372478 7.072108 4.686039 3.586018 28 H 7.125113 8.049371 7.186008 5.003958 2.716002 29 H 9.209994 10.265767 9.428678 7.253405 4.905043 30 H 11.549029 12.694078 11.813122 9.549450 7.125984 26 27 28 29 30 26 H 0.000000 27 H 2.501890 0.000000 28 H 3.585214 3.059952 0.000000 29 H 5.765089 4.633176 2.355314 0.000000 30 H 7.841844 6.171094 4.684807 2.472261 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154468 0.1501355 0.1466480 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1790895985 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000094 -0.000118 0.000014 Rot= 1.000000 0.000003 -0.000004 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.108514558 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000941 -0.000001349 0.000001001 2 6 -0.000000071 -0.000001453 -0.000001043 3 6 0.000000753 -0.000001273 0.000001434 4 6 0.000000431 -0.000001079 -0.000002181 5 6 -0.000000219 -0.000001527 0.000001859 6 6 0.000001266 -0.000001058 -0.000000620 7 1 0.000000365 -0.000001780 0.000000203 8 1 0.000000210 -0.000000913 -0.000000009 9 1 -0.000000342 -0.000000199 0.000000037 10 6 0.002102408 -0.004142502 0.000670587 11 6 -0.002074090 0.008467910 -0.001269007 12 6 -0.002179985 -0.008468119 0.001074509 13 6 0.002155152 0.004143707 -0.000475681 14 6 0.000000140 0.000001163 0.000000381 15 6 -0.000000336 0.000001045 0.000000004 16 6 -0.000000466 0.000001718 0.000000107 17 6 -0.000000788 0.000001592 0.000000234 18 6 -0.000000234 0.000000816 -0.000000438 19 6 -0.000000487 0.000000599 0.000000583 20 1 -0.000000715 0.000000172 0.000000614 21 1 -0.000001076 0.000000809 0.000000701 22 1 -0.000000495 0.000001511 -0.000000049 23 1 -0.000000150 0.000001951 -0.000000576 24 1 -0.000000062 0.000001167 -0.000001115 25 1 -0.000000455 -0.000000022 0.000000022 26 1 -0.000001867 0.000000871 -0.000003160 27 1 -0.000001546 0.000000650 0.000001915 28 1 0.000000043 -0.000000865 -0.000000056 29 1 0.000000825 -0.000001275 0.000000148 30 1 0.000000850 -0.000002269 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.008468119 RMS 0.001488120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004861064 RMS 0.000571309 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.26D-08 DEPred=-3.10D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.97D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00168 0.00198 0.01319 0.01728 0.01817 Eigenvalues --- 0.01965 0.02025 0.02061 0.02086 0.02139 Eigenvalues --- 0.02150 0.02166 0.02177 0.02231 0.02336 Eigenvalues --- 0.02385 0.02492 0.02534 0.02574 0.02607 Eigenvalues --- 0.02659 0.02725 0.02772 0.02842 0.02899 Eigenvalues --- 0.03038 0.11858 0.11998 0.12176 0.12490 Eigenvalues --- 0.12964 0.13584 0.13812 0.14282 0.14638 Eigenvalues --- 0.15403 0.15519 0.15741 0.15816 0.15903 Eigenvalues --- 0.16018 0.17144 0.18965 0.20660 0.20876 Eigenvalues --- 0.21729 0.22063 0.22232 0.22439 0.23052 Eigenvalues --- 0.23734 0.24914 0.32885 0.33680 0.34011 Eigenvalues --- 0.34808 0.34865 0.35057 0.35101 0.35107 Eigenvalues --- 0.35153 0.35187 0.35203 0.35211 0.35232 Eigenvalues --- 0.35323 0.35384 0.35427 0.35760 0.36906 Eigenvalues --- 0.37857 0.41848 0.42011 0.42317 0.42791 Eigenvalues --- 0.44848 0.45642 0.46513 0.47820 0.48723 Eigenvalues --- 0.49003 0.58649 0.605881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.51699558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13496 -0.14835 0.01338 Iteration 1 RMS(Cart)= 0.00015476 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 0.00000 0.00000 0.00000 0.00000 2.63352 R2 2.63695 0.00000 0.00000 0.00000 0.00000 2.63695 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65887 0.00000 0.00000 0.00000 0.00000 2.65887 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66175 0.00000 0.00000 0.00000 0.00000 2.66175 R7 2.77250 0.00000 0.00000 0.00000 0.00000 2.77249 R8 2.62954 0.00000 0.00000 0.00000 0.00000 2.62954 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.64252 0.00000 0.00000 0.00000 0.00000 2.64253 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R13 2.54951 0.00000 0.00000 0.00000 0.00000 2.54950 R14 2.05945 0.00000 0.00000 0.00000 0.00000 2.05944 R15 2.76380 0.00000 0.00000 0.00000 0.00000 2.76381 R16 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R17 2.54958 0.00000 0.00000 0.00000 0.00000 2.54958 R18 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R19 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R20 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R21 2.66179 0.00000 0.00000 0.00000 0.00000 2.66179 R22 2.65884 0.00000 0.00000 0.00000 0.00000 2.65884 R23 2.62946 0.00000 0.00000 0.00000 0.00000 2.62946 R24 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R25 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R29 2.63358 0.00000 0.00000 0.00000 0.00000 2.63358 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A2 2.09012 0.00000 0.00000 0.00000 0.00000 2.09013 A3 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A4 2.11675 0.00000 0.00000 0.00000 0.00000 2.11675 A5 2.08950 0.00000 0.00000 0.00000 0.00000 2.08949 A6 2.07693 0.00000 0.00000 0.00000 0.00000 2.07692 A7 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 A8 2.07459 0.00000 -0.00001 0.00000 -0.00001 2.07458 A9 2.15179 0.00000 0.00001 0.00000 0.00001 2.15180 A10 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A11 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A12 2.08246 0.00000 0.00000 0.00000 0.00000 2.08245 A13 2.10204 0.00000 0.00000 0.00000 0.00000 2.10205 A14 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A15 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A16 2.08454 0.00000 0.00000 0.00000 0.00000 2.08453 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A19 2.22113 0.00000 0.00002 0.00000 0.00002 2.22114 A20 2.01053 0.00000 -0.00001 0.00000 -0.00001 2.01052 A21 2.05144 0.00000 -0.00001 0.00000 -0.00001 2.05143 A22 2.17195 0.00007 -0.00001 0.00000 -0.00001 2.17195 A23 2.08342 0.00026 0.00001 0.00001 0.00003 2.08345 A24 2.02105 -0.00008 -0.00001 -0.00002 -0.00002 2.02103 A25 2.17220 0.00008 0.00002 -0.00001 0.00001 2.17221 A26 2.02078 -0.00008 -0.00002 -0.00001 -0.00004 2.02074 A27 2.08353 0.00026 0.00001 0.00002 0.00002 2.08356 A28 2.22086 0.00000 0.00000 0.00000 0.00000 2.22086 A29 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 A30 2.01062 0.00000 0.00000 0.00000 0.00000 2.01062 A31 2.15136 0.00000 0.00000 0.00000 0.00000 2.15136 A32 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A33 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A34 2.11050 0.00000 0.00000 0.00000 0.00000 2.11050 A35 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A36 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A37 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A38 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A39 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A40 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A41 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A42 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A43 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A44 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A45 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11666 0.00000 0.00000 0.00000 0.00000 2.11665 A47 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A48 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 D1 -0.00359 0.00000 0.00001 0.00000 0.00001 -0.00358 D2 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D3 3.13901 0.00000 0.00000 0.00000 0.00001 3.13902 D4 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D5 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D6 -3.13896 0.00000 -0.00001 0.00000 -0.00001 -3.13897 D7 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D8 0.00162 0.00000 0.00000 0.00000 -0.00001 0.00161 D9 0.01194 0.00000 -0.00001 0.00000 -0.00001 0.01193 D10 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D11 -3.13523 0.00000 -0.00001 0.00000 -0.00001 -3.13523 D12 0.00667 0.00000 0.00000 0.00000 0.00000 0.00668 D13 -0.01307 0.00000 0.00001 0.00000 0.00001 -0.01306 D14 3.11346 0.00000 0.00002 0.00001 0.00003 3.11348 D15 3.12820 0.00000 0.00000 0.00000 0.00000 3.12820 D16 -0.02846 0.00000 0.00001 0.00001 0.00002 -0.02844 D17 2.95927 0.00000 0.00015 -0.00001 0.00013 2.95940 D18 -0.16744 0.00000 0.00013 -0.00002 0.00011 -0.16732 D19 -0.18200 0.00000 0.00015 -0.00001 0.00014 -0.18185 D20 2.97448 0.00000 0.00014 -0.00001 0.00012 2.97460 D21 0.00593 0.00000 0.00000 0.00000 0.00000 0.00592 D22 3.13952 0.00000 0.00000 0.00000 0.00001 3.13953 D23 -3.12067 0.00000 -0.00001 -0.00001 -0.00002 -3.12069 D24 0.01293 0.00000 -0.00001 0.00000 -0.00001 0.01292 D25 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D26 3.13781 0.00000 0.00000 0.00000 0.00001 3.13782 D27 -3.13078 0.00000 -0.00001 0.00000 -0.00001 -3.13079 D28 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D29 -3.12060 -0.00122 0.00002 -0.00001 0.00002 -3.12058 D30 -0.10920 0.00122 -0.00001 0.00000 -0.00001 -0.10921 D31 0.00580 -0.00122 0.00004 0.00000 0.00004 0.00584 D32 3.01721 0.00122 0.00001 0.00000 0.00001 3.01722 D33 -0.94248 0.00486 0.00000 0.00000 0.00000 -0.94248 D34 2.32425 0.00247 0.00001 0.00000 0.00001 2.32426 D35 2.32511 0.00247 0.00003 0.00000 0.00003 2.32513 D36 -0.69135 0.00007 0.00004 0.00000 0.00004 -0.69131 D37 -3.12211 -0.00123 0.00000 -0.00001 -0.00001 -3.12212 D38 0.00517 -0.00123 0.00001 0.00000 0.00002 0.00519 D39 -0.10985 0.00122 -0.00001 -0.00001 -0.00002 -0.10987 D40 3.01743 0.00123 0.00000 0.00001 0.00000 3.01744 D41 -0.18131 0.00000 0.00002 0.00010 0.00012 -0.18119 D42 2.96043 0.00000 0.00002 0.00009 0.00012 2.96055 D43 2.97431 0.00000 0.00001 0.00009 0.00010 2.97440 D44 -0.16714 0.00000 0.00002 0.00008 0.00009 -0.16704 D45 3.12881 0.00000 0.00000 0.00001 0.00001 3.12881 D46 -0.02777 0.00000 0.00000 0.00002 0.00001 -0.02775 D47 -0.01294 0.00000 0.00000 0.00001 0.00001 -0.01293 D48 3.11368 0.00000 -0.00001 0.00002 0.00002 3.11369 D49 -3.13002 0.00000 0.00000 -0.00001 -0.00001 -3.13003 D50 0.00599 0.00000 0.00000 -0.00001 0.00000 0.00598 D51 0.01171 0.00000 0.00000 -0.00001 -0.00001 0.01170 D52 -3.13546 0.00000 0.00001 -0.00001 -0.00001 -3.13547 D53 0.00597 0.00000 0.00000 -0.00001 0.00000 0.00597 D54 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D55 -3.12071 0.00000 0.00001 -0.00002 -0.00001 -3.12072 D56 0.01277 0.00000 0.00001 -0.00001 -0.00001 0.01276 D57 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D58 3.13762 0.00000 0.00000 0.00001 0.00000 3.13762 D59 -3.13080 0.00000 0.00000 0.00000 -0.00001 -3.13081 D60 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D61 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D62 3.13650 0.00000 0.00000 0.00001 0.00001 3.13650 D63 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D64 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D65 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D66 -3.13943 0.00000 0.00000 0.00001 0.00000 -3.13943 D67 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D68 0.00337 0.00000 0.00000 0.00000 0.00000 0.00336 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-9.008835D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.407 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4671 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3491 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4625 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0909 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3492 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0908 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4672 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4086 -DE/DX = 0.0 ! ! R22 R(14,19) 1.407 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3915 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0806 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7552 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1642 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2809 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7193 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8462 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8653 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.2886 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9147 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7638 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3159 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4383 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5895 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9706 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4351 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3287 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2352 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2612 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1947 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5389 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.4438 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3711 -DE/DX = 0.0003 ! ! A24 A(12,11,27) 115.7974 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.458 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.782 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3776 -DE/DX = 0.0003 ! ! A28 A(12,13,14) 127.2458 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5494 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.2002 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.2641 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8914 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8445 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9226 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7599 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.312 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4336 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5915 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9732 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4351 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2377 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3262 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0847 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1607 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7546 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2754 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0011 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2057 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8842 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8521 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1736 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2261 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8494 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7159 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0926 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.684 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.2984 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6352 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3823 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.749 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.3879 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.2326 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.6305 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 169.5537 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -9.5936 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -10.4278 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 170.425 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3395 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8814 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8012 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7407 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1597 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7833 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3805 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2432 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -178.7972 -DE/DX = -0.0012 ! ! D30 D(3,10,11,27) -6.2565 -DE/DX = 0.0012 ! ! D31 D(28,10,11,12) 0.3326 -DE/DX = -0.0012 ! ! D32 D(28,10,11,27) 172.8733 -DE/DX = 0.0012 ! ! D33 D(10,11,12,13) -53.9999 -DE/DX = 0.0049 ! ! D34 D(10,11,12,26) 133.1699 -DE/DX = 0.0025 ! ! D35 D(27,11,12,13) 133.2188 -DE/DX = 0.0025 ! ! D36 D(27,11,12,26) -39.6113 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -178.8837 -DE/DX = -0.0012 ! ! D38 D(11,12,13,25) 0.2963 -DE/DX = -0.0012 ! ! D39 D(26,12,13,14) -6.2939 -DE/DX = 0.0012 ! ! D40 D(26,12,13,25) 172.8861 -DE/DX = 0.0012 ! ! D41 D(12,13,14,15) -10.3883 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 169.6203 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 170.4152 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -9.5763 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.2674 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.591 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7411 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4005 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.337 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3431 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6711 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6488 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3421 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8769 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8033 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7315 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1512 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7723 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.3817 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2394 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2226 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.708 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8434 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0873 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1983 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8762 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8708 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01472945 RMS(Int)= 0.00369294 Iteration 2 RMS(Cart)= 0.00013455 RMS(Int)= 0.00369255 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369255 Iteration 1 RMS(Cart)= 0.00743389 RMS(Int)= 0.00187568 Iteration 2 RMS(Cart)= 0.00376457 RMS(Int)= 0.00209712 Iteration 3 RMS(Cart)= 0.00190994 RMS(Int)= 0.00234916 Iteration 4 RMS(Cart)= 0.00096990 RMS(Int)= 0.00250240 Iteration 5 RMS(Cart)= 0.00049277 RMS(Int)= 0.00258550 Iteration 6 RMS(Cart)= 0.00025041 RMS(Int)= 0.00262894 Iteration 7 RMS(Cart)= 0.00012727 RMS(Int)= 0.00265131 Iteration 8 RMS(Cart)= 0.00006469 RMS(Int)= 0.00266276 Iteration 9 RMS(Cart)= 0.00003288 RMS(Int)= 0.00266860 Iteration 10 RMS(Cart)= 0.00001671 RMS(Int)= 0.00267157 Iteration 11 RMS(Cart)= 0.00000850 RMS(Int)= 0.00267308 Iteration 12 RMS(Cart)= 0.00000432 RMS(Int)= 0.00267385 Iteration 13 RMS(Cart)= 0.00000219 RMS(Int)= 0.00267424 Iteration 14 RMS(Cart)= 0.00000112 RMS(Int)= 0.00267444 Iteration 15 RMS(Cart)= 0.00000057 RMS(Int)= 0.00267454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583498 0.701797 0.107339 2 6 0 2.422546 0.791921 1.488677 3 6 0 1.360692 0.142126 2.144413 4 6 0 0.469926 -0.617451 1.361074 5 6 0 0.628922 -0.706948 -0.018407 6 6 0 1.685201 -0.046888 -0.654091 7 1 0 1.808286 -0.121894 -1.731093 8 1 0 -0.070046 -1.300774 -0.601853 9 1 0 -0.345516 -1.153483 1.838380 10 6 0 1.232667 0.285522 3.598908 11 6 0 0.190371 -0.091223 4.368267 12 6 0 0.124221 0.087181 5.818395 13 6 0 1.091989 -0.289433 6.679743 14 6 0 1.087109 -0.144075 8.139712 15 6 0 0.128635 0.616835 8.837161 16 6 0 0.161193 0.709245 10.225162 17 6 0 1.155230 0.050837 10.955754 18 6 0 2.119181 -0.699266 10.280853 19 6 0 2.084774 -0.792385 8.890758 20 1 0 2.837889 -1.380320 8.370839 21 1 0 2.899952 -1.211960 10.836664 22 1 0 1.179827 0.128183 12.039322 23 1 0 -0.588050 1.304135 10.741233 24 1 0 -0.639948 1.151562 8.286486 25 1 0 1.978586 -0.767847 6.264012 26 1 0 -0.818961 0.475330 6.205289 27 1 0 -0.713819 -0.478593 3.896728 28 1 0 2.077752 0.763337 4.094140 29 1 0 3.125127 1.378674 2.076281 30 1 0 3.411443 1.215857 -0.373948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393601 0.000000 3 C 2.440934 1.407039 0.000000 4 C 2.789167 2.411502 1.408561 0.000000 5 C 2.412622 2.781188 2.436023 1.391495 0.000000 6 C 1.395436 2.416347 2.823589 2.421430 1.398391 7 H 2.158531 3.402837 3.910192 3.405625 2.160204 8 H 3.399198 3.868166 3.416278 2.147459 1.087012 9 H 3.875267 3.401332 2.164118 1.086323 2.143964 10 C 3.766839 2.474939 1.467142 2.530817 3.799273 11 C 4.950904 3.748945 2.523813 3.065662 4.451332 12 C 6.248356 4.952314 3.876857 4.525896 5.912159 13 C 6.812021 5.466889 4.563734 5.364961 6.727107 14 C 8.214237 6.848046 6.008358 6.823118 8.190340 15 C 9.068812 7.700188 6.821744 7.584974 8.967931 16 C 10.403747 9.024784 8.188952 8.968138 10.351574 17 C 10.961378 9.580232 8.814209 9.642310 11.012877 18 C 10.280027 8.922894 8.214920 9.071340 10.406522 19 C 8.923551 7.577264 6.849145 7.702889 9.027737 20 H 8.525570 7.228782 6.577867 7.438147 8.701288 21 H 10.903257 9.572268 8.930739 9.800269 11.101585 22 H 12.027948 10.644294 9.896571 10.727764 12.099164 23 H 11.113111 9.743503 8.891185 9.633234 11.013416 24 H 8.802916 7.464477 6.538087 7.233434 8.604379 25 H 6.358490 5.043194 4.263912 5.132006 6.426048 26 H 6.986631 5.731844 4.620890 5.130480 6.498350 27 H 5.159950 4.153276 2.785587 2.801799 4.145284 28 H 4.019222 2.628333 2.168297 3.458516 4.601510 29 H 2.151338 1.087739 2.155672 3.397959 3.868925 30 H 1.086916 2.151048 3.420617 3.876060 3.400884 6 7 8 9 10 6 C 0.000000 7 H 1.086605 0.000000 8 H 2.157742 2.488589 0.000000 9 H 3.400114 4.294669 2.460146 0.000000 10 C 4.289904 5.376452 4.675445 2.767825 0.000000 11 C 5.240283 6.310372 5.121809 2.795693 1.349160 12 C 6.659407 7.737865 6.571434 4.195285 2.488798 13 C 7.361783 8.442945 7.442767 5.123651 3.137182 14 C 8.814653 9.897140 8.893364 6.540496 4.563402 15 C 9.640917 10.726367 9.633882 7.234761 5.363577 16 C 11.011470 12.097758 11.014441 8.606080 6.725686 17 C 11.622346 12.704819 11.700703 9.318215 7.360996 18 C 10.962980 12.029833 11.117006 8.806611 6.812056 19 C 9.582253 10.646583 9.747378 7.468115 5.467326 20 H 9.195438 10.231948 9.432477 7.270388 5.303121 21 H 11.613374 12.662089 11.818141 9.565855 7.576767 22 H 12.704675 13.787017 12.782934 10.393678 8.442046 23 H 11.698134 12.780255 11.649871 9.239020 7.440793 24 H 9.315391 10.390738 9.238036 6.854049 5.121533 25 H 6.961753 8.022965 7.184777 5.013620 2.961210 26 H 7.320835 8.381245 7.074787 4.684771 3.322413 27 H 5.162520 6.177428 4.618188 2.197252 2.112197 28 H 4.832831 5.898270 5.561110 3.825556 1.089831 29 H 3.400079 4.299055 4.955903 4.302764 2.663602 30 H 2.157062 2.490288 4.301876 4.962147 4.625599 11 12 13 14 15 11 C 0.000000 12 C 1.462557 0.000000 13 C 2.489000 1.349198 0.000000 14 C 3.876948 2.523716 1.467195 0.000000 15 C 4.525060 3.064882 2.530578 1.408578 0.000000 16 C 5.911414 4.450610 3.799176 2.436100 1.391455 17 C 6.659288 5.239920 4.289995 2.823602 2.421299 18 C 6.248896 4.950949 3.767105 2.440880 2.789022 19 C 4.953112 3.749243 2.475312 1.407023 2.411484 20 H 4.969075 4.004063 2.664208 2.155679 3.397961 21 H 7.101974 5.880091 4.625989 3.420574 3.875913 22 H 7.737715 6.309985 5.376542 3.910202 3.405528 23 H 6.570210 5.120805 4.675221 3.416341 2.147443 24 H 4.193612 2.794340 2.767254 2.164011 1.086230 25 H 2.692468 2.090052 1.089847 2.168426 3.458433 26 H 2.171263 1.090844 2.112274 2.785455 2.800841 27 H 1.090855 2.171454 3.322935 4.621488 5.130065 28 H 2.089887 2.691938 2.960641 4.262795 5.129987 29 H 4.003323 4.967576 5.301707 6.575521 7.434303 30 H 5.879827 7.101045 7.576300 8.929408 9.796947 16 17 18 19 20 16 C 0.000000 17 C 1.398348 0.000000 18 C 2.412617 1.395474 0.000000 19 C 2.781311 2.416461 1.393635 0.000000 20 H 3.869044 3.400197 2.151402 1.087734 0.000000 21 H 3.400848 2.157056 1.086915 2.151071 2.472345 22 H 2.160191 1.086603 2.158534 3.402914 4.299129 23 H 1.087009 2.157731 3.399216 3.868287 4.956019 24 H 2.143814 3.399890 3.875030 3.401204 4.302661 25 H 4.601677 4.833281 4.019886 2.629006 2.356320 26 H 4.144249 5.161835 5.159707 4.153375 4.637413 27 H 6.498129 7.321440 6.987964 5.733317 5.783200 28 H 6.423827 6.959918 6.357385 5.042605 4.843885 29 H 8.696972 9.191773 8.523190 7.227236 6.878664 30 H 11.097834 11.610767 10.902404 9.572245 9.140043 21 22 23 24 25 21 H 0.000000 22 H 2.490220 0.000000 23 H 4.301860 2.488632 0.000000 24 H 4.961908 4.294492 2.460032 0.000000 25 H 4.685648 5.898736 5.561137 3.825082 0.000000 26 H 6.174698 6.176698 4.616820 2.195613 3.061897 27 H 7.858745 8.381880 7.073980 4.683251 3.596769 28 H 7.073856 8.020948 7.182118 5.011225 2.657575 29 H 9.138184 10.227908 9.427335 7.265949 4.843470 30 H 11.481887 12.659084 11.813170 9.561433 7.074650 26 27 28 29 30 26 H 0.000000 27 H 2.500096 0.000000 28 H 3.595949 3.061736 0.000000 29 H 5.781053 4.636914 2.355290 0.000000 30 H 7.856911 6.174756 4.684796 2.472267 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2992145 0.1508378 0.1469103 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5448534628 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001419 -0.002633 -0.000064 Rot= 1.000000 0.000137 0.000000 0.000007 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109075069 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021480 -0.000024232 0.000018192 2 6 0.000022992 0.000002498 -0.000042044 3 6 -0.000056111 0.000093078 0.000163293 4 6 -0.000015484 -0.000024559 -0.000036285 5 6 -0.000000961 0.000001589 0.000014289 6 6 0.000006300 0.000009226 0.000002980 7 1 -0.000002058 0.000001320 0.000001810 8 1 0.000010290 0.000006008 0.000004662 9 1 0.000006948 0.000030118 -0.000017061 10 6 0.001843003 -0.003772233 0.000296820 11 6 -0.001623699 0.005987902 -0.000168360 12 6 -0.001615379 -0.005988717 0.000012299 13 6 0.001852548 0.003773907 -0.000133417 14 6 -0.000040075 -0.000117481 -0.000159062 15 6 -0.000017406 0.000031150 0.000033964 16 6 -0.000002463 0.000000732 -0.000014892 17 6 -0.000004871 0.000005550 -0.000008583 18 6 0.000018540 0.000016913 -0.000013721 19 6 0.000022102 -0.000008985 0.000042674 20 1 -0.000013561 0.000004603 0.000002786 21 1 -0.000014037 0.000007073 -0.000003421 22 1 -0.000002299 -0.000000457 -0.000000969 23 1 0.000008072 -0.000008090 -0.000002849 24 1 0.000015033 -0.000022857 0.000016944 25 1 -0.000115159 -0.000185983 0.000054254 26 1 -0.000096896 -0.000726791 0.000192288 27 1 -0.000073823 0.000731200 -0.000204758 28 1 -0.000103313 0.000184290 -0.000050657 29 1 -0.000018790 0.000003649 -0.000005308 30 1 -0.000010924 -0.000010418 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988717 RMS 0.001124230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003917560 RMS 0.000470093 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00168 0.00198 0.01320 0.01728 0.01817 Eigenvalues --- 0.01965 0.02025 0.02060 0.02086 0.02138 Eigenvalues --- 0.02148 0.02165 0.02176 0.02231 0.02336 Eigenvalues --- 0.02384 0.02491 0.02534 0.02574 0.02607 Eigenvalues --- 0.02658 0.02724 0.02770 0.02838 0.02899 Eigenvalues --- 0.03037 0.11866 0.12002 0.12178 0.12497 Eigenvalues --- 0.12965 0.13584 0.13812 0.14287 0.14638 Eigenvalues --- 0.15404 0.15521 0.15743 0.15817 0.15903 Eigenvalues --- 0.16018 0.17145 0.18966 0.20661 0.20876 Eigenvalues --- 0.21729 0.22063 0.22232 0.22438 0.23051 Eigenvalues --- 0.23734 0.24914 0.32885 0.33682 0.34016 Eigenvalues --- 0.34808 0.34865 0.35057 0.35101 0.35107 Eigenvalues --- 0.35153 0.35187 0.35203 0.35211 0.35232 Eigenvalues --- 0.35323 0.35384 0.35428 0.35762 0.36909 Eigenvalues --- 0.37858 0.41848 0.42011 0.42317 0.42791 Eigenvalues --- 0.44848 0.45641 0.46513 0.47820 0.48723 Eigenvalues --- 0.49003 0.58649 0.605881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.22107342D-05 EMin= 1.68076510D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01427864 RMS(Int)= 0.00006577 Iteration 2 RMS(Cart)= 0.00017423 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001446 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00003 0.00000 -0.00014 -0.00014 2.63338 R2 2.63699 -0.00002 0.00000 -0.00003 -0.00003 2.63697 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65892 0.00002 0.00000 0.00024 0.00024 2.65916 R5 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66179 0.00002 0.00000 0.00026 0.00026 2.66205 R7 2.77250 -0.00012 0.00000 -0.00100 -0.00100 2.77149 R8 2.62954 -0.00002 0.00000 -0.00013 -0.00013 2.62941 R9 2.05285 -0.00003 0.00000 -0.00007 -0.00007 2.05279 R10 2.64258 -0.00001 0.00000 0.00005 0.00005 2.64263 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05339 0.00000 0.00000 -0.00001 -0.00001 2.05337 R13 2.54954 0.00013 0.00000 0.00108 0.00108 2.55062 R14 2.05948 -0.00002 0.00000 -0.00005 -0.00005 2.05943 R15 2.76383 -0.00038 0.00000 -0.00278 -0.00278 2.76106 R16 2.06142 -0.00011 0.00000 -0.00040 -0.00040 2.06102 R17 2.54961 0.00014 0.00000 0.00108 0.00108 2.55070 R18 2.06140 -0.00011 0.00000 -0.00036 -0.00036 2.06104 R19 2.77260 -0.00012 0.00000 -0.00093 -0.00093 2.77166 R20 2.05951 -0.00003 0.00000 -0.00006 -0.00006 2.05946 R21 2.66183 0.00002 0.00000 0.00025 0.00025 2.66208 R22 2.65889 0.00002 0.00000 0.00023 0.00023 2.65912 R23 2.62947 -0.00002 0.00000 -0.00013 -0.00013 2.62934 R24 2.05268 -0.00003 0.00000 -0.00010 -0.00010 2.05258 R25 2.64249 -0.00002 0.00000 -0.00001 -0.00001 2.64249 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63706 -0.00001 0.00000 0.00002 0.00002 2.63708 R28 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R29 2.63359 -0.00002 0.00000 -0.00010 -0.00010 2.63349 R30 2.05397 -0.00001 0.00000 -0.00004 -0.00004 2.05393 R31 2.05552 -0.00001 0.00000 -0.00003 -0.00003 2.05549 A1 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A2 2.09012 0.00000 0.00000 0.00005 0.00005 2.09017 A3 2.09728 0.00000 0.00000 -0.00005 -0.00005 2.09723 A4 2.11675 0.00002 0.00000 0.00016 0.00016 2.11691 A5 2.08948 0.00000 0.00000 0.00001 0.00001 2.08949 A6 2.07694 -0.00001 0.00000 -0.00017 -0.00017 2.07677 A7 2.05682 -0.00003 0.00000 -0.00025 -0.00025 2.05657 A8 2.07458 -0.00003 0.00000 -0.00020 -0.00020 2.07437 A9 2.15179 0.00005 0.00000 0.00045 0.00045 2.15224 A10 2.11035 0.00000 0.00000 0.00005 0.00005 2.11039 A11 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A12 2.08245 0.00000 0.00000 -0.00004 -0.00004 2.08241 A13 2.10204 0.00001 0.00000 0.00009 0.00009 2.10213 A14 2.08722 0.00000 0.00000 0.00000 0.00000 2.08722 A15 2.09390 -0.00001 0.00000 -0.00010 -0.00010 2.09380 A16 2.08455 0.00000 0.00000 -0.00005 -0.00005 2.08450 A17 2.10012 0.00000 0.00000 0.00007 0.00007 2.10019 A18 2.09849 0.00000 0.00000 -0.00002 -0.00002 2.09848 A19 2.22113 0.00006 0.00000 0.00035 0.00035 2.22149 A20 2.01051 -0.00004 0.00000 -0.00035 -0.00035 2.01016 A21 2.05145 -0.00001 0.00000 -0.00003 -0.00003 2.05142 A22 2.17279 0.00003 0.00000 0.00050 0.00043 2.17322 A23 2.08635 -0.00005 0.00000 -0.00272 -0.00279 2.08355 A24 2.02019 0.00015 0.00000 0.00039 0.00031 2.02050 A25 2.17305 0.00006 0.00000 0.00077 0.00070 2.17375 A26 2.01991 0.00013 0.00000 0.00018 0.00011 2.02002 A27 2.08644 -0.00006 0.00000 -0.00270 -0.00277 2.08367 A28 2.22085 0.00005 0.00000 0.00027 0.00027 2.22112 A29 2.05164 0.00000 0.00000 0.00009 0.00009 2.05173 A30 2.01061 -0.00005 0.00000 -0.00037 -0.00037 2.01024 A31 2.15135 0.00002 0.00000 0.00017 0.00017 2.15153 A32 2.07504 0.00000 0.00000 0.00006 0.00006 2.07510 A33 2.05679 -0.00002 0.00000 -0.00023 -0.00023 2.05656 A34 2.11049 0.00001 0.00000 0.00011 0.00011 2.11060 A35 2.09022 0.00000 0.00000 -0.00003 -0.00003 2.09018 A36 2.08239 0.00000 0.00000 -0.00007 -0.00007 2.08231 A37 2.10196 0.00000 0.00000 0.00003 0.00003 2.10199 A38 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A39 2.09395 -0.00001 0.00000 -0.00003 -0.00003 2.09392 A40 2.08455 0.00000 0.00000 -0.00003 -0.00003 2.08452 A41 2.09854 0.00000 0.00000 0.00005 0.00005 2.09859 A42 2.10007 0.00000 0.00000 -0.00002 -0.00002 2.10005 A43 2.09586 0.00000 0.00000 0.00005 0.00005 2.09591 A44 2.09721 -0.00001 0.00000 -0.00007 -0.00007 2.09715 A45 2.09011 0.00000 0.00000 0.00002 0.00002 2.09013 A46 2.11665 0.00001 0.00000 0.00008 0.00008 2.11673 A47 2.07698 -0.00001 0.00000 -0.00010 -0.00010 2.07688 A48 2.08954 0.00000 0.00000 0.00002 0.00002 2.08956 D1 -0.00358 0.00001 0.00000 0.00045 0.00045 -0.00313 D2 -3.13957 0.00001 0.00000 0.00038 0.00038 -3.13919 D3 3.13902 0.00000 0.00000 0.00019 0.00019 3.13921 D4 0.00303 0.00000 0.00000 0.00011 0.00011 0.00314 D5 -0.00395 0.00000 0.00000 -0.00010 -0.00010 -0.00405 D6 -3.13897 -0.00001 0.00000 -0.00029 -0.00029 -3.13926 D7 3.13663 0.00000 0.00000 0.00016 0.00016 3.13679 D8 0.00161 0.00000 0.00000 -0.00002 -0.00002 0.00159 D9 0.01193 -0.00001 0.00000 -0.00053 -0.00053 0.01139 D10 -3.12935 -0.00002 0.00000 -0.00029 -0.00029 -3.12964 D11 -3.13523 -0.00001 0.00000 -0.00046 -0.00046 -3.13569 D12 0.00668 -0.00001 0.00000 -0.00021 -0.00021 0.00646 D13 -0.01306 0.00000 0.00000 0.00028 0.00028 -0.01278 D14 3.11348 0.00001 0.00000 0.00081 0.00081 3.11429 D15 3.12820 0.00001 0.00000 0.00002 0.00002 3.12822 D16 -0.02844 0.00002 0.00000 0.00055 0.00055 -0.02789 D17 2.95940 -0.00004 0.00000 0.00521 0.00521 2.96462 D18 -0.16732 0.00009 0.00000 0.00749 0.00749 -0.15983 D19 -0.18185 -0.00005 0.00000 0.00547 0.00547 -0.17638 D20 2.97460 0.00009 0.00000 0.00775 0.00775 2.98236 D21 0.00592 0.00000 0.00000 0.00006 0.00006 0.00598 D22 3.13953 0.00000 0.00000 0.00018 0.00018 3.13971 D23 -3.12069 0.00000 0.00000 -0.00047 -0.00047 -3.12116 D24 0.01292 -0.00001 0.00000 -0.00035 -0.00035 0.01257 D25 0.00279 0.00000 0.00000 -0.00015 -0.00015 0.00264 D26 3.13782 0.00000 0.00000 0.00004 0.00004 3.13785 D27 -3.13079 0.00000 0.00000 -0.00027 -0.00027 -3.13106 D28 0.00424 0.00000 0.00000 -0.00009 -0.00009 0.00415 D29 -3.13645 -0.00081 0.00000 0.00975 0.00974 -3.12672 D30 -0.09333 0.00086 0.00000 -0.01354 -0.01353 -0.10686 D31 -0.01003 -0.00095 0.00000 0.00742 0.00741 -0.00262 D32 3.03309 0.00073 0.00000 -0.01588 -0.01586 3.01723 D33 -0.87965 0.00392 0.00000 0.00000 0.00000 -0.87965 D34 2.35619 0.00230 0.00000 0.02188 0.02189 2.37807 D35 2.35705 0.00231 0.00000 0.02266 0.02267 2.37972 D36 -0.69030 0.00069 0.00000 0.04455 0.04456 -0.64574 D37 -3.13799 -0.00083 0.00000 0.00838 0.00836 -3.12963 D38 -0.01069 -0.00096 0.00000 0.00667 0.00665 -0.00403 D39 -0.09399 0.00085 0.00000 -0.01413 -0.01412 -0.10811 D40 3.03331 0.00073 0.00000 -0.01584 -0.01583 3.01749 D41 -0.18119 -0.00005 0.00000 0.00627 0.00627 -0.17492 D42 2.96055 -0.00003 0.00000 0.00665 0.00665 2.96720 D43 2.97440 0.00008 0.00000 0.00794 0.00794 2.98234 D44 -0.16704 0.00009 0.00000 0.00832 0.00832 -0.15872 D45 3.12881 0.00001 0.00000 0.00044 0.00044 3.12926 D46 -0.02775 0.00002 0.00000 0.00075 0.00075 -0.02701 D47 -0.01293 0.00000 0.00000 0.00007 0.00007 -0.01286 D48 3.11369 0.00000 0.00000 0.00037 0.00037 3.11406 D49 -3.13003 -0.00002 0.00000 -0.00072 -0.00072 -3.13075 D50 0.00598 -0.00001 0.00000 -0.00036 -0.00036 0.00562 D51 0.01170 -0.00001 0.00000 -0.00036 -0.00036 0.01134 D52 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D53 0.00597 0.00001 0.00000 0.00023 0.00023 0.00620 D54 3.13944 0.00000 0.00000 0.00025 0.00025 3.13969 D55 -3.12072 0.00000 0.00000 -0.00007 -0.00007 -3.12079 D56 0.01276 0.00000 0.00000 -0.00005 -0.00005 0.01271 D57 0.00264 0.00000 0.00000 -0.00023 -0.00023 0.00241 D58 3.13762 0.00000 0.00000 -0.00010 -0.00010 3.13752 D59 -3.13081 0.00000 0.00000 -0.00025 -0.00025 -3.13106 D60 0.00418 0.00000 0.00000 -0.00012 -0.00012 0.00406 D61 -0.00388 0.00000 0.00000 -0.00006 -0.00006 -0.00395 D62 3.13650 0.00000 0.00000 0.00014 0.00014 3.13664 D63 -3.13886 -0.00001 0.00000 -0.00019 -0.00019 -3.13906 D64 0.00152 0.00000 0.00000 0.00001 0.00001 0.00153 D65 -0.00346 0.00001 0.00000 0.00036 0.00036 -0.00309 D66 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D67 3.13934 0.00000 0.00000 0.00016 0.00016 3.13950 D68 0.00336 0.00000 0.00000 -0.00020 -0.00020 0.00316 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.044657 0.001800 NO RMS Displacement 0.014225 0.001200 NO Predicted change in Energy=-3.138061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588206 0.691528 0.105695 2 6 0 2.430797 0.778321 1.487577 3 6 0 1.363010 0.137895 2.143171 4 6 0 0.462078 -0.608411 1.358456 5 6 0 0.617426 -0.694280 -0.021599 6 6 0 1.680005 -0.043928 -0.656853 7 1 0 1.800072 -0.116132 -1.734380 8 1 0 -0.089476 -1.277623 -0.606027 9 1 0 -0.358819 -1.136558 1.835122 10 6 0 1.239934 0.277282 3.597947 11 6 0 0.197299 -0.095653 4.369700 12 6 0 0.131310 0.088751 5.817602 13 6 0 1.098793 -0.284499 6.681627 14 6 0 1.089251 -0.141503 8.141310 15 6 0 0.120919 0.607615 8.838175 16 6 0 0.149930 0.698616 10.226281 17 6 0 1.150211 0.050852 10.957861 18 6 0 2.123835 -0.687398 10.283760 19 6 0 2.092835 -0.779452 8.893567 20 1 0 2.853515 -1.358131 8.374312 21 1 0 2.909386 -1.191796 10.840385 22 1 0 1.172055 0.127152 12.041558 23 1 0 -0.607074 1.284098 10.741747 24 1 0 -0.652860 1.134051 8.286892 25 1 0 1.988258 -0.759405 6.268084 26 1 0 -0.818655 0.458771 6.205129 27 1 0 -0.713901 -0.463628 3.896614 28 1 0 2.088462 0.750406 4.091734 29 1 0 3.140915 1.355042 2.076021 30 1 0 3.420963 1.198017 -0.375268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393524 0.000000 3 C 2.441091 1.407167 0.000000 4 C 2.789207 2.411545 1.408697 0.000000 5 C 2.412601 2.781093 2.436112 1.391423 0.000000 6 C 1.395423 2.416270 2.823771 2.421458 1.398420 7 H 2.158552 3.402773 3.910365 3.405613 2.160214 8 H 3.399131 3.868057 3.416358 2.147383 1.086995 9 H 3.875278 3.401398 2.164214 1.086288 2.143846 10 C 3.766333 2.474440 1.466611 2.530776 3.799021 11 C 4.951549 3.749530 2.524056 3.066042 4.451782 12 C 6.247044 4.950986 3.875686 4.525419 5.911490 13 C 6.812772 5.466441 4.565721 5.370891 6.732969 14 C 8.216563 6.849670 6.010880 6.827770 8.195197 15 C 9.074732 7.706878 6.825430 7.585598 8.968670 16 C 10.410163 9.031813 8.192840 8.969062 10.352669 17 C 10.965757 9.584122 8.817688 9.646592 11.017606 18 C 10.281541 8.922746 8.217612 9.079026 10.414881 19 C 8.923893 7.575590 6.851424 7.711454 9.036829 20 H 8.523000 7.222897 6.579272 7.450053 8.713904 21 H 10.903378 9.570028 8.933135 9.810027 11.112304 22 H 12.032823 10.648707 9.900235 10.731905 12.103806 23 H 11.121446 9.753160 8.895533 9.631761 11.011948 24 H 8.810921 7.474368 6.542276 7.230663 8.601596 25 H 6.359260 5.041200 4.267434 5.143586 6.437666 26 H 6.990278 5.737277 4.621918 5.125368 6.493381 27 H 5.158427 4.151508 2.783873 2.801095 4.144638 28 H 4.017676 2.626711 2.167568 3.458659 4.601150 29 H 2.151260 1.087723 2.155668 3.397972 3.868815 30 H 1.086894 2.150991 3.420755 3.876078 3.400836 6 7 8 9 10 6 C 0.000000 7 H 1.086597 0.000000 8 H 2.157696 2.488501 0.000000 9 H 3.400086 4.294581 2.460011 0.000000 10 C 4.289540 5.376080 4.675303 2.768123 0.000000 11 C 5.240928 6.311029 5.122221 2.795860 1.349730 12 C 6.658425 7.736871 6.571053 4.195444 2.488264 13 C 7.365390 8.446852 7.450381 5.132178 3.137611 14 C 8.818513 9.901270 8.899217 6.546377 4.565110 15 C 9.644211 10.729505 9.632826 7.232914 5.368548 16 C 11.015221 12.101412 11.013707 8.604548 6.730561 17 C 11.627177 12.709964 11.705776 9.322633 7.363944 18 C 10.968502 12.036064 11.128098 8.817301 6.812634 19 C 9.587593 10.652650 9.759762 7.480627 5.466967 20 H 9.201424 10.239041 9.450618 7.288978 5.300178 21 H 11.619616 12.669347 11.833043 9.580135 7.576159 22 H 12.709718 13.792391 12.787739 10.397686 8.445219 23 H 11.701387 12.783142 11.644840 9.233048 7.447080 24 H 9.317751 10.392581 9.231338 6.845982 5.128639 25 H 6.968621 8.030482 7.199926 5.030127 2.960464 26 H 7.320028 8.379979 7.066726 4.674772 3.326879 27 H 5.161491 6.176480 4.618038 2.197423 2.110834 28 H 4.831862 5.897259 5.561051 3.826502 1.089805 29 H 3.399996 4.298996 4.955778 4.302818 2.662998 30 H 2.157000 2.490272 4.301770 4.962138 4.625049 11 12 13 14 15 11 C 0.000000 12 C 1.461088 0.000000 13 C 2.488646 1.349770 0.000000 14 C 3.875916 2.523943 1.466701 0.000000 15 C 4.524123 3.064831 2.530376 1.408710 0.000000 16 C 5.910385 4.450700 3.798872 2.436232 1.391388 17 C 6.658332 5.240407 4.289672 2.823771 2.421260 18 C 6.248024 4.951680 3.766749 2.440995 2.788987 19 C 4.952375 3.750056 2.475031 1.407143 2.411530 20 H 4.968526 4.005076 2.664004 2.155714 3.398000 21 H 7.101177 5.880975 4.625658 3.420675 3.875858 22 H 7.736744 6.310488 5.376215 3.910367 3.405495 23 H 6.569148 5.120671 4.674939 3.416450 2.147368 24 H 4.192772 2.793738 2.767210 2.164066 1.086177 25 H 2.692947 2.090588 1.089817 2.167715 3.458477 26 H 2.169873 1.090654 2.110949 2.783743 2.799622 27 H 1.090642 2.170184 3.327799 4.623047 5.124794 28 H 2.090354 2.691998 2.959395 4.265323 5.140069 29 H 4.003793 4.965949 5.298110 6.575462 7.443504 30 H 5.880503 7.099572 7.575625 8.931029 9.804407 16 17 18 19 20 16 C 0.000000 17 C 1.398345 0.000000 18 C 2.412600 1.395482 0.000000 19 C 2.781311 2.416455 1.393582 0.000000 20 H 3.869026 3.400177 2.151350 1.087717 0.000000 21 H 3.400791 2.157006 1.086895 2.151019 2.472308 22 H 2.160218 1.086599 2.158525 3.402883 4.299077 23 H 1.086992 2.157696 3.399178 3.868271 4.955986 24 H 2.143666 3.399774 3.874944 3.401234 4.302706 25 H 4.601368 4.832478 4.018609 2.627641 2.354429 26 H 4.143108 5.160551 5.158214 4.151827 4.635873 27 H 6.493204 7.321258 6.992743 5.739953 5.794513 28 H 6.433758 6.965156 6.356863 5.039651 4.834429 29 H 8.706528 9.195157 8.518979 7.220352 6.863846 30 H 11.105939 11.615168 10.901936 9.570037 9.132965 21 22 23 24 25 21 H 0.000000 22 H 2.490133 0.000000 23 H 4.301776 2.488641 0.000000 24 H 4.961803 4.294377 2.459862 0.000000 25 H 4.684162 5.897895 5.561053 3.825737 0.000000 26 H 6.173189 6.175500 4.615932 2.194818 3.060502 27 H 7.866029 8.381287 7.065536 4.672349 3.607357 28 H 7.070386 8.026702 7.195374 5.026070 2.650674 29 H 9.129846 10.232109 9.441783 7.281243 4.834553 30 H 11.478841 12.664198 11.824572 9.572521 7.072360 26 27 28 29 30 26 H 0.000000 27 H 2.488180 0.000000 28 H 3.605942 3.060260 0.000000 29 H 5.790599 4.634839 2.352944 0.000000 30 H 7.862727 6.173098 4.682950 2.472226 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3057042 0.1507996 0.1467214 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5043389579 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000780 -0.001871 0.000059 Rot= 1.000000 0.000076 -0.000003 -0.000050 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109105948 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001504 -0.000003064 -0.000007524 2 6 0.000003784 -0.000004528 0.000005373 3 6 -0.000002015 0.000010058 0.000000002 4 6 -0.000000939 0.000000141 0.000016216 5 6 0.000008277 0.000007515 -0.000013125 6 6 -0.000006875 -0.000008542 0.000003741 7 1 0.000003880 -0.000001963 -0.000000340 8 1 -0.000001125 -0.000001638 0.000003302 9 1 0.000003032 0.000000023 -0.000005840 10 6 0.001776880 -0.003831786 0.000548435 11 6 -0.001790786 0.007816309 -0.001037771 12 6 -0.001891111 -0.007817674 0.000868131 13 6 0.001826477 0.003829855 -0.000375223 14 6 -0.000014519 -0.000006088 -0.000017479 15 6 0.000004432 0.000000887 0.000007118 16 6 -0.000002207 0.000000679 -0.000009136 17 6 0.000007651 -0.000004259 0.000000439 18 6 -0.000006302 0.000000874 0.000001651 19 6 -0.000003342 0.000001015 0.000005415 20 1 0.000000805 0.000001351 -0.000000457 21 1 -0.000000642 -0.000000363 -0.000001785 22 1 -0.000003659 0.000003415 -0.000000224 23 1 -0.000001406 0.000000366 0.000000537 24 1 0.000001893 0.000005919 0.000005156 25 1 0.000004474 0.000001608 0.000007677 26 1 0.000035622 0.000005792 0.000038592 27 1 0.000032009 -0.000004962 -0.000039503 28 1 0.000009325 0.000001027 -0.000003784 29 1 0.000002060 -0.000001405 -0.000003602 30 1 0.000002823 -0.000000563 0.000004009 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817674 RMS 0.001362667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004400519 RMS 0.000517377 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-05 DEPred=-3.14D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 1.1345D+00 2.0238D-01 Trust test= 9.84D-01 RLast= 6.75D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00198 0.01351 0.01729 0.01817 Eigenvalues --- 0.01966 0.02025 0.02061 0.02086 0.02139 Eigenvalues --- 0.02149 0.02165 0.02176 0.02231 0.02334 Eigenvalues --- 0.02384 0.02491 0.02535 0.02574 0.02607 Eigenvalues --- 0.02657 0.02725 0.02771 0.02840 0.02900 Eigenvalues --- 0.03039 0.11820 0.11979 0.12176 0.12492 Eigenvalues --- 0.12962 0.13585 0.13811 0.14283 0.14639 Eigenvalues --- 0.15404 0.15519 0.15742 0.15816 0.15903 Eigenvalues --- 0.16018 0.17146 0.18962 0.20660 0.20874 Eigenvalues --- 0.21726 0.22062 0.22232 0.22439 0.23052 Eigenvalues --- 0.23734 0.24916 0.32884 0.33680 0.34024 Eigenvalues --- 0.34808 0.34864 0.35057 0.35101 0.35107 Eigenvalues --- 0.35153 0.35187 0.35203 0.35212 0.35232 Eigenvalues --- 0.35323 0.35380 0.35423 0.35764 0.36917 Eigenvalues --- 0.37857 0.41848 0.42011 0.42317 0.42791 Eigenvalues --- 0.44848 0.45641 0.46513 0.47820 0.48723 Eigenvalues --- 0.49003 0.58648 0.605831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12623795D-07 EMin= 1.68062245D-03 Quartic linear search produced a step of -0.01117. Iteration 1 RMS(Cart)= 0.00053378 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R2 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65916 0.00000 0.00000 0.00001 0.00001 2.65917 R5 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 R6 2.66205 0.00000 0.00000 -0.00001 -0.00001 2.66204 R7 2.77149 0.00000 0.00001 0.00000 0.00001 2.77150 R8 2.62941 0.00001 0.00000 0.00001 0.00001 2.62942 R9 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05277 R10 2.64263 -0.00001 0.00000 -0.00001 -0.00002 2.64262 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.55062 0.00001 -0.00001 0.00005 0.00004 2.55066 R14 2.05943 0.00001 0.00000 0.00002 0.00002 2.05945 R15 2.76106 0.00002 0.00003 -0.00004 -0.00001 2.76105 R16 2.06102 -0.00001 0.00000 -0.00002 -0.00002 2.06100 R17 2.55070 0.00001 -0.00001 0.00004 0.00003 2.55073 R18 2.06104 -0.00002 0.00000 -0.00004 -0.00004 2.06100 R19 2.77166 -0.00001 0.00001 -0.00005 -0.00004 2.77163 R20 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R21 2.66208 0.00000 0.00000 0.00000 -0.00001 2.66207 R22 2.65912 0.00000 0.00000 0.00002 0.00001 2.65913 R23 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R24 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R25 2.64249 0.00000 0.00000 0.00001 0.00001 2.64250 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 -0.00001 0.00000 -0.00001 -0.00001 2.63706 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63349 0.00000 0.00000 -0.00001 -0.00001 2.63347 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09579 0.00000 0.00000 0.00001 0.00001 2.09580 A2 2.09017 0.00000 0.00000 -0.00003 -0.00003 2.09014 A3 2.09723 0.00000 0.00000 0.00002 0.00002 2.09724 A4 2.11691 0.00000 0.00000 0.00000 0.00000 2.11691 A5 2.08949 0.00000 0.00000 -0.00003 -0.00003 2.08946 A6 2.07677 0.00000 0.00000 0.00003 0.00003 2.07680 A7 2.05657 0.00000 0.00000 -0.00002 -0.00002 2.05655 A8 2.07437 0.00001 0.00000 0.00001 0.00001 2.07439 A9 2.15224 -0.00001 -0.00001 0.00001 0.00000 2.15225 A10 2.11039 0.00000 0.00000 0.00001 0.00001 2.11041 A11 2.09029 0.00000 0.00000 0.00003 0.00003 2.09033 A12 2.08241 -0.00001 0.00000 -0.00005 -0.00005 2.08236 A13 2.10213 0.00000 0.00000 0.00000 0.00000 2.10214 A14 2.08722 -0.00001 0.00000 -0.00002 -0.00002 2.08720 A15 2.09380 0.00000 0.00000 0.00002 0.00002 2.09382 A16 2.08450 0.00000 0.00000 -0.00001 -0.00001 2.08449 A17 2.10019 0.00000 0.00000 -0.00001 -0.00001 2.10018 A18 2.09848 0.00000 0.00000 0.00002 0.00002 2.09850 A19 2.22149 0.00000 0.00000 -0.00002 -0.00003 2.22146 A20 2.01016 -0.00001 0.00000 -0.00006 -0.00006 2.01010 A21 2.05142 0.00001 0.00000 0.00009 0.00009 2.05151 A22 2.17322 0.00007 0.00000 -0.00001 -0.00002 2.17320 A23 2.08355 0.00016 0.00003 -0.00040 -0.00037 2.08319 A24 2.02050 -0.00002 0.00000 0.00043 0.00043 2.02093 A25 2.17375 0.00006 -0.00001 -0.00006 -0.00007 2.17368 A26 2.02002 -0.00001 0.00000 0.00043 0.00043 2.02045 A27 2.08367 0.00017 0.00003 -0.00036 -0.00033 2.08334 A28 2.22112 0.00002 0.00000 0.00007 0.00007 2.22118 A29 2.05173 0.00000 0.00000 0.00004 0.00003 2.05176 A30 2.01024 -0.00002 0.00000 -0.00011 -0.00010 2.01014 A31 2.15153 0.00003 0.00000 0.00012 0.00012 2.15164 A32 2.07510 -0.00002 0.00000 -0.00009 -0.00009 2.07501 A33 2.05656 -0.00001 0.00000 -0.00003 -0.00003 2.05653 A34 2.11060 0.00000 0.00000 -0.00001 -0.00001 2.11059 A35 2.09018 0.00001 0.00000 0.00005 0.00005 2.09023 A36 2.08231 -0.00001 0.00000 -0.00004 -0.00004 2.08227 A37 2.10199 0.00000 0.00000 0.00002 0.00002 2.10201 A38 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A39 2.09392 0.00000 0.00000 -0.00002 -0.00002 2.09390 A40 2.08452 0.00000 0.00000 -0.00001 -0.00001 2.08451 A41 2.09859 0.00000 0.00000 -0.00002 -0.00002 2.09857 A42 2.10005 0.00000 0.00000 0.00003 0.00003 2.10009 A43 2.09591 0.00000 0.00000 -0.00001 -0.00001 2.09589 A44 2.09715 0.00000 0.00000 0.00003 0.00003 2.09718 A45 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09011 A46 2.11673 0.00001 0.00000 0.00004 0.00004 2.11677 A47 2.07688 0.00000 0.00000 -0.00002 -0.00002 2.07687 A48 2.08956 0.00000 0.00000 -0.00002 -0.00002 2.08954 D1 -0.00313 0.00000 -0.00001 -0.00002 -0.00002 -0.00315 D2 -3.13919 0.00000 0.00000 -0.00002 -0.00002 -3.13922 D3 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13919 D4 0.00314 0.00000 0.00000 -0.00001 -0.00001 0.00313 D5 -0.00405 0.00000 0.00000 0.00003 0.00003 -0.00402 D6 -3.13926 0.00000 0.00000 0.00004 0.00004 -3.13921 D7 3.13679 0.00000 0.00000 0.00002 0.00002 3.13681 D8 0.00159 0.00000 0.00000 0.00003 0.00003 0.00162 D9 0.01139 0.00000 0.00001 0.00001 0.00002 0.01141 D10 -3.12964 0.00000 0.00000 -0.00011 -0.00011 -3.12975 D11 -3.13569 0.00000 0.00001 0.00001 0.00002 -3.13567 D12 0.00646 0.00000 0.00000 -0.00011 -0.00011 0.00636 D13 -0.01278 0.00000 0.00000 -0.00002 -0.00003 -0.01281 D14 3.11429 0.00000 -0.00001 -0.00007 -0.00007 3.11422 D15 3.12822 0.00000 0.00000 0.00011 0.00011 3.12833 D16 -0.02789 0.00000 -0.00001 0.00007 0.00006 -0.02783 D17 2.96462 0.00000 -0.00006 0.00004 -0.00002 2.96460 D18 -0.15983 0.00000 -0.00008 0.00006 -0.00003 -0.15986 D19 -0.17638 0.00000 -0.00006 -0.00009 -0.00015 -0.17654 D20 2.98236 0.00000 -0.00009 -0.00008 -0.00016 2.98219 D21 0.00598 0.00000 0.00000 0.00004 0.00003 0.00601 D22 3.13971 0.00000 0.00000 -0.00002 -0.00003 3.13968 D23 -3.12116 0.00000 0.00001 0.00008 0.00008 -3.12108 D24 0.01257 0.00000 0.00000 0.00002 0.00002 0.01259 D25 0.00264 0.00000 0.00000 -0.00004 -0.00004 0.00260 D26 3.13785 0.00000 0.00000 -0.00005 -0.00005 3.13780 D27 -3.13106 0.00000 0.00000 0.00002 0.00003 -3.13104 D28 0.00415 0.00000 0.00000 0.00001 0.00001 0.00416 D29 -3.12672 -0.00112 -0.00011 -0.00015 -0.00026 -3.12698 D30 -0.10686 0.00112 0.00015 0.00009 0.00024 -0.10662 D31 -0.00262 -0.00111 -0.00008 -0.00017 -0.00025 -0.00288 D32 3.01723 0.00112 0.00018 0.00007 0.00025 3.01748 D33 -0.87965 0.00440 0.00000 0.00000 0.00000 -0.87965 D34 2.37807 0.00223 -0.00024 -0.00005 -0.00030 2.37778 D35 2.37972 0.00223 -0.00025 -0.00018 -0.00043 2.37929 D36 -0.64574 0.00006 -0.00050 -0.00023 -0.00073 -0.64647 D37 -3.12963 -0.00110 -0.00009 0.00024 0.00014 -3.12949 D38 -0.00403 -0.00111 -0.00007 0.00000 -0.00007 -0.00411 D39 -0.10811 0.00112 0.00016 0.00034 0.00050 -0.10761 D40 3.01749 0.00112 0.00018 0.00011 0.00028 3.01777 D41 -0.17492 0.00000 -0.00007 -0.00022 -0.00029 -0.17522 D42 2.96720 0.00000 -0.00007 -0.00021 -0.00028 2.96692 D43 2.98234 0.00000 -0.00009 0.00001 -0.00008 2.98226 D44 -0.15872 0.00000 -0.00009 0.00002 -0.00007 -0.15879 D45 3.12926 0.00000 0.00000 -0.00009 -0.00009 3.12916 D46 -0.02701 0.00000 -0.00001 -0.00011 -0.00012 -0.02712 D47 -0.01286 0.00000 0.00000 -0.00010 -0.00010 -0.01297 D48 3.11406 0.00000 0.00000 -0.00012 -0.00013 3.11393 D49 -3.13075 0.00000 0.00001 0.00005 0.00006 -3.13069 D50 0.00562 0.00000 0.00000 0.00009 0.00009 0.00571 D51 0.01134 0.00000 0.00000 0.00007 0.00007 0.01141 D52 -3.13547 0.00000 0.00000 0.00010 0.00010 -3.13537 D53 0.00620 0.00000 0.00000 0.00008 0.00007 0.00627 D54 3.13969 0.00000 0.00000 0.00006 0.00006 3.13976 D55 -3.12079 0.00000 0.00000 0.00009 0.00009 -3.12069 D56 0.01271 0.00000 0.00000 0.00008 0.00008 0.01279 D57 0.00241 0.00000 0.00000 -0.00001 -0.00001 0.00240 D58 3.13752 0.00000 0.00000 -0.00004 -0.00004 3.13748 D59 -3.13106 0.00000 0.00000 0.00000 0.00001 -3.13105 D60 0.00406 0.00000 0.00000 -0.00003 -0.00003 0.00403 D61 -0.00395 0.00000 0.00000 -0.00003 -0.00003 -0.00398 D62 3.13664 0.00000 0.00000 -0.00006 -0.00006 3.13658 D63 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13905 D64 0.00153 0.00000 0.00000 -0.00003 -0.00003 0.00150 D65 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00310 D66 -3.13943 0.00000 0.00000 -0.00004 -0.00004 -3.13947 D67 3.13950 0.00000 0.00000 0.00003 0.00003 3.13953 D68 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-6.776202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588195 0.691477 0.105697 2 6 0 2.430596 0.778644 1.487539 3 6 0 1.362888 0.138145 2.143199 4 6 0 0.462265 -0.608634 1.358587 5 6 0 0.617799 -0.694870 -0.021430 6 6 0 1.680291 -0.044455 -0.656747 7 1 0 1.800546 -0.116973 -1.734233 8 1 0 -0.088874 -1.278606 -0.605743 9 1 0 -0.358527 -1.136914 1.835271 10 6 0 1.239666 0.277812 3.597940 11 6 0 0.197004 -0.095169 4.369667 12 6 0 0.130983 0.089239 5.817563 13 6 0 1.098530 -0.284012 6.681544 14 6 0 1.089069 -0.141249 8.141231 15 6 0 0.120972 0.607889 8.838394 16 6 0 0.150129 0.698472 10.226523 17 6 0 1.150364 0.050340 10.957848 18 6 0 2.123805 -0.687869 10.283453 19 6 0 2.092632 -0.779535 8.893246 20 1 0 2.853196 -1.358161 8.373760 21 1 0 2.909371 -1.192517 10.839831 22 1 0 1.172303 0.126372 12.041561 23 1 0 -0.606729 1.283932 10.742230 24 1 0 -0.652739 1.134700 8.287374 25 1 0 1.987974 -0.758950 6.267988 26 1 0 -0.818713 0.459485 6.205473 27 1 0 -0.713823 -0.463563 3.896209 28 1 0 2.088108 0.751197 4.091647 29 1 0 3.140513 1.355724 2.075869 30 1 0 3.420885 1.198049 -0.375292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393529 0.000000 3 C 2.441100 1.407171 0.000000 4 C 2.789194 2.411534 1.408693 0.000000 5 C 2.412587 2.781090 2.436121 1.391429 0.000000 6 C 1.395423 2.416280 2.823789 2.421458 1.398412 7 H 2.158547 3.402779 3.910384 3.405622 2.160219 8 H 3.399128 3.868053 3.416354 2.147373 1.086994 9 H 3.875257 3.401395 2.164224 1.086282 2.143818 10 C 3.766352 2.474457 1.466616 2.530778 3.799035 11 C 4.951570 3.749553 2.524061 3.066041 4.451791 12 C 6.247079 4.951020 3.875685 4.525399 5.911484 13 C 6.812668 5.466381 4.565597 5.370668 6.732738 14 C 8.216485 6.849636 6.010776 6.827561 8.194976 15 C 9.074920 7.707048 6.825588 7.585771 8.968863 16 C 10.410348 9.031988 8.192978 8.969183 10.352809 17 C 10.965746 9.584162 8.817648 9.646425 11.017418 18 C 10.281292 8.922605 8.217361 9.078558 10.414351 19 C 8.923591 7.575396 6.851116 7.710926 9.036246 20 H 8.522447 7.222504 6.578742 7.449227 8.712988 21 H 10.902945 9.569747 8.932731 9.809344 11.111523 22 H 12.032828 10.648762 9.900204 10.731743 12.103622 23 H 11.121798 9.753459 8.895817 9.632098 11.012334 24 H 8.811353 7.474723 6.542688 7.231219 8.602198 25 H 6.359075 5.041111 4.267247 5.143209 6.437256 26 H 6.990573 5.737489 4.622198 5.125825 6.493876 27 H 5.158044 4.151161 2.783492 2.800670 4.144227 28 H 4.017642 2.626676 2.167539 3.458629 4.601121 29 H 2.151245 1.087720 2.155686 3.397970 3.868808 30 H 1.086894 2.150980 3.420753 3.876064 3.400831 6 7 8 9 10 6 C 0.000000 7 H 1.086598 0.000000 8 H 2.157701 2.488531 0.000000 9 H 3.400059 4.294558 2.459947 0.000000 10 C 4.289564 5.376105 4.675297 2.768153 0.000000 11 C 5.240949 6.311055 5.122202 2.795892 1.349749 12 C 6.658447 7.736897 6.571011 4.195440 2.488265 13 C 7.365212 8.446657 7.450080 5.131941 3.137544 14 C 8.818352 9.901090 8.898915 6.546145 4.565062 15 C 9.644414 10.729717 9.632996 7.233117 5.368686 16 C 11.015394 12.101591 11.013807 8.604678 6.730688 17 C 11.627064 12.709824 11.705487 9.322431 7.363964 18 C 10.968074 12.035580 11.127421 8.816767 6.812513 19 C 9.587112 10.652117 9.759038 7.480033 5.466791 20 H 9.200629 10.238170 9.449528 7.288069 5.299844 21 H 11.618949 12.668598 11.832077 9.579371 7.575934 22 H 12.709613 13.792259 12.787448 10.397484 8.445248 23 H 11.701784 12.783569 11.645225 9.233418 7.447304 24 H 9.318301 10.393166 9.231983 6.846636 5.128962 25 H 6.968294 8.030118 7.199411 5.029702 2.960405 26 H 7.320453 8.380438 7.067269 4.675353 3.327035 27 H 5.161089 6.176087 4.617621 2.197067 2.110621 28 H 4.831834 5.897226 5.561008 3.826515 1.089814 29 H 3.399990 4.298979 4.955771 4.302837 2.663045 30 H 2.157012 2.490281 4.301783 4.962117 4.625054 11 12 13 14 15 11 C 0.000000 12 C 1.461084 0.000000 13 C 2.488611 1.349788 0.000000 14 C 3.875900 2.523983 1.466683 0.000000 15 C 4.524333 3.065048 2.530436 1.408707 0.000000 16 C 5.910569 4.450895 3.798897 2.436223 1.391387 17 C 6.658393 5.240532 4.289668 2.823790 2.421279 18 C 6.247937 4.951708 3.766701 2.441021 2.789000 19 C 4.952224 3.750022 2.474956 1.407151 2.411513 20 H 4.968226 4.004942 2.663878 2.155711 3.397983 21 H 7.100995 5.880945 4.625568 3.420688 3.875871 22 H 7.736811 6.310617 5.376211 3.910386 3.405500 23 H 6.569434 5.120924 4.674990 3.416441 2.147365 24 H 4.193217 2.794133 2.767377 2.164093 1.086178 25 H 2.692917 2.090628 1.089819 2.167631 3.458458 26 H 2.170140 1.090633 2.110746 2.783464 2.799519 27 H 1.090634 2.170458 3.327905 4.623259 5.125435 28 H 2.090432 2.692083 2.959475 4.265405 5.140211 29 H 4.003854 4.966037 5.298176 6.575559 7.443698 30 H 5.880516 7.099604 7.575538 8.930972 9.804577 16 17 18 19 20 16 C 0.000000 17 C 1.398349 0.000000 18 C 2.412588 1.395474 0.000000 19 C 2.781268 2.416432 1.393575 0.000000 20 H 3.868985 3.400151 2.151332 1.087718 0.000000 21 H 3.400794 2.157018 1.086895 2.151002 2.472266 22 H 2.160208 1.086599 2.158539 3.402876 4.299070 23 H 1.086992 2.157687 3.399161 3.868228 4.955945 24 H 2.143640 3.399771 3.874956 3.401241 4.302720 25 H 4.601277 4.832321 4.018390 2.627423 2.354132 26 H 4.143020 5.160400 5.157979 4.151532 4.635539 27 H 6.493814 7.321614 6.992805 5.739896 5.794169 28 H 6.433914 6.965291 6.356937 5.039694 4.834382 29 H 8.706753 9.195340 8.519061 7.220389 6.863757 30 H 11.106121 11.615187 10.901741 9.569791 9.132491 21 22 23 24 25 21 H 0.000000 22 H 2.490186 0.000000 23 H 4.301777 2.488606 0.000000 24 H 4.961814 4.294348 2.459818 0.000000 25 H 4.683877 5.897733 5.560998 3.825859 0.000000 26 H 6.172924 6.175357 4.615930 2.194943 3.060390 27 H 7.865926 8.381662 7.066344 4.673383 3.607256 28 H 7.070395 8.026845 7.195569 5.026276 2.650855 29 H 9.129841 10.232311 9.442076 7.281512 4.834672 30 H 11.478478 12.664236 11.824904 9.572890 7.072217 26 27 28 29 30 26 H 0.000000 27 H 2.489121 0.000000 28 H 3.605963 3.060172 0.000000 29 H 5.790712 4.634581 2.352949 0.000000 30 H 7.862960 6.172722 4.682896 2.472177 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3055122 0.1508013 0.1467255 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5055621616 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000023 0.000128 -0.000009 Rot= 1.000000 -0.000001 0.000002 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109106020 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002271 -0.000001651 -0.000000983 2 6 -0.000000562 -0.000003761 -0.000000452 3 6 0.000003498 0.000002601 -0.000000715 4 6 -0.000001141 0.000000218 0.000006315 5 6 0.000006314 0.000002719 -0.000006692 6 6 -0.000002847 -0.000003852 0.000000837 7 1 0.000001894 -0.000001723 0.000000064 8 1 -0.000000740 -0.000000714 0.000001221 9 1 -0.000000208 -0.000000001 -0.000001357 10 6 0.001779362 -0.003819275 0.000568593 11 6 -0.001753557 0.007806442 -0.001083856 12 6 -0.001857484 -0.007802835 0.000914246 13 6 0.001826402 0.003814633 -0.000405528 14 6 -0.000002360 -0.000000235 -0.000002161 15 6 -0.000000959 0.000000953 0.000004122 16 6 -0.000000148 0.000002148 -0.000001956 17 6 -0.000000843 0.000001097 0.000000266 18 6 -0.000002102 0.000000765 0.000001146 19 6 -0.000001018 -0.000000392 -0.000000477 20 1 -0.000001416 -0.000000212 -0.000000180 21 1 -0.000002363 -0.000000507 0.000000384 22 1 -0.000002317 0.000001249 -0.000000127 23 1 -0.000000791 0.000001974 -0.000000480 24 1 0.000000158 0.000001671 -0.000000178 25 1 -0.000000014 0.000000308 0.000001949 26 1 0.000002802 -0.000001146 0.000004138 27 1 0.000002647 0.000003141 -0.000000042 28 1 0.000001210 -0.000000384 -0.000000429 29 1 0.000001834 -0.000001105 0.000000299 30 1 0.000002477 -0.000002128 0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.007806442 RMS 0.001360101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004396961 RMS 0.000516814 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.12D-08 DEPred=-6.78D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.59D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00169 0.00199 0.01359 0.01730 0.01814 Eigenvalues --- 0.01966 0.02024 0.02060 0.02086 0.02142 Eigenvalues --- 0.02150 0.02166 0.02177 0.02232 0.02335 Eigenvalues --- 0.02385 0.02488 0.02537 0.02575 0.02607 Eigenvalues --- 0.02657 0.02723 0.02771 0.02837 0.02897 Eigenvalues --- 0.03007 0.11400 0.11940 0.12173 0.12490 Eigenvalues --- 0.12999 0.13672 0.13799 0.14246 0.14638 Eigenvalues --- 0.15394 0.15494 0.15728 0.15810 0.15904 Eigenvalues --- 0.16014 0.17099 0.18966 0.20659 0.20865 Eigenvalues --- 0.21734 0.22082 0.22245 0.22446 0.23061 Eigenvalues --- 0.23733 0.24756 0.32859 0.33633 0.33775 Eigenvalues --- 0.34807 0.34874 0.35058 0.35094 0.35108 Eigenvalues --- 0.35149 0.35187 0.35201 0.35211 0.35233 Eigenvalues --- 0.35315 0.35336 0.35416 0.35574 0.36711 Eigenvalues --- 0.37860 0.41849 0.42012 0.42326 0.42790 Eigenvalues --- 0.44816 0.45640 0.46527 0.47814 0.48722 Eigenvalues --- 0.48953 0.58656 0.607441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.24211045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03253 -0.03253 Iteration 1 RMS(Cart)= 0.00038259 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 0.00000 0.00000 0.00000 0.00000 2.63339 R2 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65917 0.00000 0.00000 0.00000 0.00000 2.65916 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R6 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R7 2.77150 0.00000 0.00000 0.00000 0.00000 2.77150 R8 2.62942 0.00000 0.00000 0.00001 0.00001 2.62943 R9 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R10 2.64262 0.00000 0.00000 -0.00001 -0.00001 2.64261 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R13 2.55066 0.00000 0.00000 -0.00001 -0.00001 2.55065 R14 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R15 2.76105 0.00001 0.00000 0.00002 0.00002 2.76106 R16 2.06100 0.00000 0.00000 -0.00001 -0.00001 2.06099 R17 2.55073 0.00000 0.00000 -0.00001 -0.00001 2.55072 R18 2.06100 0.00000 0.00000 0.00000 -0.00001 2.06099 R19 2.77163 0.00000 0.00000 0.00000 0.00000 2.77163 R20 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R21 2.66207 0.00000 0.00000 0.00001 0.00001 2.66208 R22 2.65913 0.00000 0.00000 0.00000 0.00000 2.65913 R23 2.62934 0.00000 0.00000 -0.00001 -0.00001 2.62933 R24 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R25 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63347 0.00000 0.00000 0.00000 0.00000 2.63348 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A2 2.09014 0.00000 0.00000 -0.00001 -0.00001 2.09013 A3 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.11691 0.00000 0.00000 0.00001 0.00001 2.11692 A5 2.08946 0.00000 0.00000 0.00000 -0.00001 2.08946 A6 2.07680 0.00000 0.00000 0.00000 0.00000 2.07679 A7 2.05655 0.00000 0.00000 -0.00001 -0.00001 2.05654 A8 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A9 2.15225 0.00000 0.00000 0.00001 0.00001 2.15226 A10 2.11041 0.00000 0.00000 0.00000 0.00000 2.11040 A11 2.09033 0.00000 0.00000 0.00002 0.00002 2.09034 A12 2.08236 0.00000 0.00000 -0.00001 -0.00002 2.08235 A13 2.10214 0.00000 0.00000 0.00001 0.00001 2.10214 A14 2.08720 0.00000 0.00000 -0.00002 -0.00002 2.08718 A15 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A16 2.08449 0.00000 0.00000 -0.00001 -0.00001 2.08449 A17 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A18 2.09850 0.00000 0.00000 0.00000 0.00001 2.09850 A19 2.22146 0.00000 0.00000 0.00001 0.00001 2.22147 A20 2.01010 0.00000 0.00000 -0.00002 -0.00002 2.01008 A21 2.05151 0.00000 0.00000 0.00001 0.00001 2.05152 A22 2.17320 0.00007 0.00000 0.00003 0.00003 2.17323 A23 2.08319 0.00021 -0.00001 -0.00001 -0.00002 2.08317 A24 2.02093 -0.00007 0.00001 -0.00003 -0.00002 2.02092 A25 2.17368 0.00006 0.00000 0.00000 0.00000 2.17368 A26 2.02045 -0.00006 0.00001 0.00002 0.00003 2.02048 A27 2.08334 0.00021 -0.00001 -0.00003 -0.00004 2.08330 A28 2.22118 0.00000 0.00000 0.00001 0.00001 2.22120 A29 2.05176 0.00000 0.00000 0.00001 0.00001 2.05177 A30 2.01014 0.00000 0.00000 -0.00002 -0.00003 2.01011 A31 2.15164 0.00000 0.00000 0.00002 0.00003 2.15167 A32 2.07501 0.00000 0.00000 -0.00002 -0.00002 2.07499 A33 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 A34 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A35 2.09023 0.00000 0.00000 0.00000 0.00001 2.09024 A36 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A37 2.10201 0.00000 0.00000 0.00000 0.00000 2.10201 A38 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A39 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A40 2.08451 0.00000 0.00000 0.00000 0.00000 2.08451 A41 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A42 2.10009 0.00000 0.00000 0.00001 0.00001 2.10009 A43 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A44 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A45 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A46 2.11677 0.00000 0.00000 0.00000 0.00000 2.11677 A47 2.07687 0.00000 0.00000 -0.00001 -0.00001 2.07686 A48 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 D1 -0.00315 0.00000 0.00000 0.00001 0.00001 -0.00314 D2 -3.13922 0.00000 0.00000 0.00001 0.00001 -3.13921 D3 3.13919 0.00000 0.00000 0.00001 0.00001 3.13921 D4 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D5 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D6 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D7 3.13681 0.00000 0.00000 0.00000 0.00000 3.13682 D8 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D9 0.01141 0.00000 0.00000 -0.00002 -0.00002 0.01139 D10 -3.12975 0.00000 0.00000 -0.00002 -0.00002 -3.12977 D11 -3.13567 0.00000 0.00000 -0.00002 -0.00002 -3.13569 D12 0.00636 0.00000 0.00000 -0.00002 -0.00002 0.00633 D13 -0.01281 0.00000 0.00000 0.00002 0.00002 -0.01279 D14 3.11422 0.00000 0.00000 0.00003 0.00003 3.11424 D15 3.12833 0.00000 0.00000 0.00002 0.00002 3.12835 D16 -0.02783 0.00000 0.00000 0.00003 0.00003 -0.02780 D17 2.96460 0.00000 0.00000 0.00026 0.00026 2.96486 D18 -0.15986 0.00000 0.00000 0.00025 0.00025 -0.15961 D19 -0.17654 0.00000 -0.00001 0.00027 0.00026 -0.17628 D20 2.98219 0.00000 -0.00001 0.00025 0.00025 2.98244 D21 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D22 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D23 -3.12108 0.00000 0.00000 -0.00002 -0.00001 -3.12109 D24 0.01259 0.00000 0.00000 -0.00001 -0.00001 0.01258 D25 0.00260 0.00000 0.00000 -0.00001 -0.00001 0.00259 D26 3.13780 0.00000 0.00000 0.00000 -0.00001 3.13780 D27 -3.13104 0.00000 0.00000 -0.00001 -0.00001 -3.13105 D28 0.00416 0.00000 0.00000 -0.00001 -0.00001 0.00415 D29 -3.12698 -0.00111 -0.00001 0.00004 0.00003 -3.12694 D30 -0.10662 0.00111 0.00001 -0.00001 0.00000 -0.10662 D31 -0.00288 -0.00111 -0.00001 0.00005 0.00005 -0.00283 D32 3.01748 0.00111 0.00001 0.00001 0.00001 3.01749 D33 -0.87965 0.00440 0.00000 0.00000 0.00000 -0.87965 D34 2.37778 0.00223 -0.00001 0.00010 0.00009 2.37787 D35 2.37929 0.00223 -0.00001 0.00005 0.00003 2.37932 D36 -0.64647 0.00007 -0.00002 0.00015 0.00012 -0.64635 D37 -3.12949 -0.00111 0.00000 0.00007 0.00008 -3.12941 D38 -0.00411 -0.00111 0.00000 0.00012 0.00012 -0.00399 D39 -0.10761 0.00111 0.00002 -0.00002 -0.00001 -0.10762 D40 3.01777 0.00111 0.00001 0.00002 0.00003 3.01780 D41 -0.17522 0.00000 -0.00001 0.00036 0.00035 -0.17486 D42 2.96692 0.00000 -0.00001 0.00036 0.00035 2.96727 D43 2.98226 0.00000 0.00000 0.00032 0.00032 2.98257 D44 -0.15879 0.00000 0.00000 0.00031 0.00031 -0.15848 D45 3.12916 0.00000 0.00000 0.00002 0.00002 3.12918 D46 -0.02712 0.00000 0.00000 0.00004 0.00003 -0.02709 D47 -0.01297 0.00000 0.00000 0.00003 0.00002 -0.01294 D48 3.11393 0.00000 0.00000 0.00004 0.00004 3.11397 D49 -3.13069 0.00000 0.00000 -0.00001 -0.00001 -3.13070 D50 0.00571 0.00000 0.00000 0.00000 0.00000 0.00572 D51 0.01141 0.00000 0.00000 -0.00002 -0.00002 0.01140 D52 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D53 0.00627 0.00000 0.00000 -0.00002 -0.00002 0.00625 D54 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D55 -3.12069 0.00000 0.00000 -0.00003 -0.00003 -3.12072 D56 0.01279 0.00000 0.00000 -0.00001 0.00000 0.01279 D57 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D58 3.13748 0.00000 0.00000 0.00002 0.00002 3.13750 D59 -3.13105 0.00000 0.00000 -0.00002 -0.00002 -3.13108 D60 0.00403 0.00000 0.00000 -0.00001 -0.00001 0.00402 D61 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D62 3.13658 0.00000 0.00000 0.00001 0.00001 3.13659 D63 -3.13905 0.00000 0.00000 -0.00001 -0.00001 -3.13906 D64 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D65 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D66 -3.13947 0.00000 0.00000 -0.00001 -0.00001 -3.13948 D67 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D68 0.00316 0.00000 0.00000 -0.00002 -0.00002 0.00314 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.635798D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4666 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3497 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4611 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3498 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0906 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4667 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4087 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4072 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3914 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0862 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0803 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7564 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1632 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2903 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7173 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9917 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8317 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8536 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3147 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9173 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7669 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3105 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4436 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5876 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9673 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4327 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3312 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.235 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2802 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1701 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5428 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.5152 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3579 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 115.791 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.5425 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7635 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3666 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.2644 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.5572 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1725 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.28 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8895 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8305 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9278 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7615 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.3054 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4364 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5905 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9715 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4335 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2393 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3261 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0859 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1595 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7546 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2818 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9958 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7217 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1807 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8638 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8625 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1795 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2303 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8637 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7262 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0928 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.654 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3212 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6607 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3641 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7339 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4314 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.2401 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.5946 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 169.8589 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -9.1592 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -10.1148 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 170.8671 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3444 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8905 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8246 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7214 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1491 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7829 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.3952 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2386 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.1625 -DE/DX = -0.0011 ! ! D30 D(3,10,11,27) -6.1091 -DE/DX = 0.0011 ! ! D31 D(28,10,11,12) -0.1647 -DE/DX = -0.0011 ! ! D32 D(28,10,11,27) 172.8887 -DE/DX = 0.0011 ! ! D33 D(10,11,12,13) -50.4001 -DE/DX = 0.0044 ! ! D34 D(10,11,12,26) 136.2366 -DE/DX = 0.0022 ! ! D35 D(27,11,12,13) 136.3232 -DE/DX = 0.0022 ! ! D36 D(27,11,12,26) -37.0402 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -179.3065 -DE/DX = -0.0011 ! ! D38 D(11,12,13,25) -0.2353 -DE/DX = -0.0011 ! ! D39 D(26,12,13,14) -6.1657 -DE/DX = 0.0011 ! ! D40 D(26,12,13,25) 172.9054 -DE/DX = 0.0011 ! ! D41 D(12,13,14,15) -10.0391 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 169.9919 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 170.8708 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -9.0982 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.2878 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.5541 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7429 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4152 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.3754 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3274 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6539 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6433 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3593 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.8948 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8026 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7329 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1377 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7646 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.396 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2309 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2278 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7127 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8544 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.086 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1776 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8782 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8818 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01452946 RMS(Int)= 0.00369327 Iteration 2 RMS(Cart)= 0.00013802 RMS(Int)= 0.00369289 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369289 Iteration 1 RMS(Cart)= 0.00733322 RMS(Int)= 0.00187596 Iteration 2 RMS(Cart)= 0.00371390 RMS(Int)= 0.00209741 Iteration 3 RMS(Cart)= 0.00188436 RMS(Int)= 0.00234951 Iteration 4 RMS(Cart)= 0.00095696 RMS(Int)= 0.00250279 Iteration 5 RMS(Cart)= 0.00048621 RMS(Int)= 0.00258592 Iteration 6 RMS(Cart)= 0.00024709 RMS(Int)= 0.00262938 Iteration 7 RMS(Cart)= 0.00012558 RMS(Int)= 0.00265176 Iteration 8 RMS(Cart)= 0.00006383 RMS(Int)= 0.00266321 Iteration 9 RMS(Cart)= 0.00003245 RMS(Int)= 0.00266905 Iteration 10 RMS(Cart)= 0.00001649 RMS(Int)= 0.00267202 Iteration 11 RMS(Cart)= 0.00000838 RMS(Int)= 0.00267353 Iteration 12 RMS(Cart)= 0.00000426 RMS(Int)= 0.00267430 Iteration 13 RMS(Cart)= 0.00000217 RMS(Int)= 0.00267469 Iteration 14 RMS(Cart)= 0.00000110 RMS(Int)= 0.00267489 Iteration 15 RMS(Cart)= 0.00000056 RMS(Int)= 0.00267499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611101 0.667359 0.123909 2 6 0 2.445281 0.752493 1.504918 3 6 0 1.359046 0.132872 2.150178 4 6 0 0.448106 -0.590948 1.355982 5 6 0 0.611866 -0.675109 -0.023218 6 6 0 1.692963 -0.045557 -0.648128 7 1 0 1.819529 -0.116433 -1.725002 8 1 0 -0.103094 -1.240958 -0.615029 9 1 0 -0.387534 -1.103049 1.824500 10 6 0 1.228231 0.269438 3.604554 11 6 0 0.172142 -0.083983 4.367203 12 6 0 0.105999 0.078279 5.817765 13 6 0 1.087767 -0.275502 6.673886 14 6 0 1.085880 -0.135923 8.133912 15 6 0 0.106561 0.590153 8.839794 16 6 0 0.143953 0.678564 10.227865 17 6 0 1.163701 0.051290 10.950426 18 6 0 2.148279 -0.663802 10.267304 19 6 0 2.108885 -0.753330 8.877162 20 1 0 2.878254 -1.313898 8.350850 21 1 0 2.948937 -1.152044 10.816805 22 1 0 1.191937 0.125598 12.034114 23 1 0 -0.621897 1.246048 10.750383 24 1 0 -0.682720 1.100777 8.295621 25 1 0 1.984358 -0.730050 6.252861 26 1 0 -0.844428 0.441399 6.210590 27 1 0 -0.738986 -0.445263 3.888871 28 1 0 2.083086 0.722444 4.106298 29 1 0 3.163292 1.311615 2.100749 30 1 0 3.458184 1.157524 -0.348924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393531 0.000000 3 C 2.441124 1.407195 0.000000 4 C 2.789245 2.411581 1.408714 0.000000 5 C 2.412634 2.781124 2.436136 1.391436 0.000000 6 C 1.395446 2.416293 2.823802 2.421483 1.398434 7 H 2.158562 3.402790 3.910399 3.405647 2.160240 8 H 3.399199 3.868105 3.416377 2.147375 1.087012 9 H 3.875328 3.401472 2.164280 1.086301 2.143827 10 C 3.766372 2.474475 1.466619 2.530797 3.799053 11 C 4.951624 3.749604 2.524078 3.066043 4.451807 12 C 6.248404 4.952520 3.876119 4.524644 5.911055 13 C 6.790562 5.442228 4.550197 5.365517 6.725873 14 C 8.193395 6.825015 5.995994 6.823059 8.188662 15 C 9.068921 7.700414 6.821201 7.584134 8.967118 16 C 10.400811 9.021718 8.186773 8.967412 10.350656 17 C 10.940200 9.557811 8.802793 9.642504 11.011495 18 C 10.240832 8.881076 8.194224 9.072350 10.404591 19 C 8.882005 7.531976 6.826414 7.704070 9.025738 20 H 8.466363 7.164092 6.545950 7.440191 8.698826 21 H 10.851838 9.517992 8.904447 9.801844 11.099345 22 H 12.006687 10.622046 9.885351 10.727965 12.097805 23 H 11.122459 9.753451 8.895326 9.631938 11.012878 24 H 8.821224 7.484607 6.547680 7.231825 8.604232 25 H 6.317406 4.995333 4.238827 5.134086 6.424634 26 H 7.002815 5.749984 4.630057 5.128704 6.498288 27 H 5.161003 4.154204 2.785504 2.801061 4.145127 28 H 4.017618 2.626646 2.167541 3.458670 4.601146 29 H 2.151251 1.087738 2.155732 3.398038 3.868860 30 H 1.086914 2.150988 3.420790 3.876136 3.400904 6 7 8 9 10 6 C 0.000000 7 H 1.086600 0.000000 8 H 2.157753 2.488589 0.000000 9 H 3.400095 4.294590 2.459924 0.000000 10 C 4.289581 5.376123 4.675319 2.768214 0.000000 11 C 5.240985 6.311094 5.122205 2.795903 1.349765 12 C 6.658946 7.737405 6.570003 4.193480 2.488825 13 C 7.350580 8.432206 7.448391 5.135941 3.120495 14 C 8.803463 9.886193 8.898243 6.550952 4.549689 15 C 9.640616 10.726064 9.632788 7.233631 5.363650 16 C 11.009587 12.095892 11.014261 8.606577 6.723934 17 C 11.611027 12.693491 11.706170 9.328524 7.349394 18 C 10.942403 12.009292 11.127756 8.826337 6.790409 19 C 9.560601 10.625218 9.758705 7.489623 5.442610 20 H 9.164890 10.201844 9.448848 7.300895 5.268477 21 H 11.586479 12.635070 11.832567 9.591454 7.549702 22 H 12.693290 13.775549 12.788487 10.403871 8.430866 23 H 11.702687 12.784840 11.645898 9.232798 7.445778 24 H 9.324623 10.399795 9.231434 6.842470 5.133125 25 H 6.940972 8.003124 7.196277 5.037398 2.929886 26 H 7.329222 8.389366 7.068874 4.672457 3.334203 27 H 5.163188 6.178164 4.617641 2.194956 2.112245 28 H 4.831831 5.897223 5.561049 3.826617 1.089834 29 H 3.400017 4.298999 4.955841 4.302939 2.663085 30 H 2.157066 2.490331 4.301886 4.962208 4.625081 11 12 13 14 15 11 C 0.000000 12 C 1.461107 0.000000 13 C 2.489143 1.349805 0.000000 14 C 3.876302 2.524003 1.466685 0.000000 15 C 4.523586 3.065074 2.530471 1.408731 0.000000 16 C 5.910130 4.450929 3.798921 2.436238 1.391386 17 C 6.658852 5.240579 4.289680 2.823801 2.421298 18 C 6.249200 4.951766 3.766711 2.441046 2.789050 19 C 4.953658 3.750072 2.474960 1.407178 2.411564 20 H 4.970430 4.005006 2.663891 2.155757 3.398052 21 H 7.102726 5.881020 4.625588 3.420730 3.875941 22 H 7.737276 6.310666 5.376224 3.910399 3.405515 23 H 6.568445 5.120961 4.675029 3.416470 2.147370 24 H 4.191290 2.794164 2.767453 2.164145 1.086198 25 H 2.693925 2.090678 1.089839 2.167626 3.458508 26 H 2.169681 1.090632 2.112337 2.785419 2.799861 27 H 1.090632 2.169960 3.334989 4.631004 5.128223 28 H 2.090480 2.693129 2.929004 4.237085 5.131290 29 H 4.003934 4.968336 5.266908 6.542940 7.434974 30 H 5.880584 7.101406 7.549324 8.902772 9.797338 16 17 18 19 20 16 C 0.000000 17 C 1.398375 0.000000 18 C 2.412639 1.395495 0.000000 19 C 2.781308 2.416445 1.393578 0.000000 20 H 3.869043 3.400180 2.151344 1.087736 0.000000 21 H 3.400869 2.157066 1.086915 2.151017 2.472272 22 H 2.160227 1.086600 2.158556 3.402889 4.299099 23 H 1.087009 2.157736 3.399231 3.868286 4.956020 24 H 2.143646 3.399806 3.875026 3.401318 4.302817 25 H 4.601298 4.832296 4.018334 2.627357 2.354036 26 H 4.143868 5.162442 5.160881 4.154521 4.638980 27 H 6.498108 7.330234 7.004888 5.752245 5.809320 28 H 6.421506 6.938141 6.315371 4.993968 4.774432 29 H 8.692938 9.159889 8.463163 7.162091 6.785155 30 H 11.094233 11.582906 10.850685 9.518017 9.062577 21 22 23 24 25 21 H 0.000000 22 H 2.490232 0.000000 23 H 4.301873 2.488648 0.000000 24 H 4.961905 4.294374 2.459809 0.000000 25 H 4.683810 5.897707 5.561046 3.825977 0.000000 26 H 6.176236 6.177374 4.615918 2.192780 3.062043 27 H 7.880139 8.390431 7.067855 4.670423 3.617479 28 H 7.020991 8.000040 7.192702 5.034208 2.593688 29 H 9.060088 10.196304 9.441828 7.294703 4.774758 30 H 11.413455 12.630930 11.825798 9.585325 7.022725 26 27 28 29 30 26 H 0.000000 27 H 2.487502 0.000000 28 H 3.616265 3.061847 0.000000 29 H 5.806022 4.638079 2.352912 0.000000 30 H 7.877343 6.176089 4.682862 2.472166 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2905876 0.1514781 0.1469660 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8574953786 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001314 -0.002541 -0.000066 Rot= 1.000000 0.000134 0.000001 0.000012 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109605656 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019100 -0.000020555 0.000017519 2 6 0.000021200 0.000001033 -0.000042688 3 6 -0.000051056 0.000106040 0.000174818 4 6 -0.000009400 -0.000025254 -0.000032386 5 6 0.000006325 0.000002825 0.000014740 6 6 -0.000000819 0.000000819 -0.000001028 7 1 -0.000000703 0.000001142 0.000002561 8 1 0.000009703 0.000006189 0.000006421 9 1 0.000005515 0.000029827 -0.000023607 10 6 0.001519490 -0.003403409 0.000172433 11 6 -0.001336037 0.005285507 -0.000066338 12 6 -0.001322559 -0.005284673 -0.000066045 13 6 0.001524641 0.003404859 -0.000040541 14 6 -0.000044546 -0.000112764 -0.000170205 15 6 -0.000014044 0.000026396 0.000034815 16 6 -0.000003757 -0.000000659 -0.000017712 17 6 0.000002889 -0.000003569 -0.000005813 18 6 0.000014201 0.000020408 -0.000013018 19 6 0.000021504 -0.000005011 0.000045954 20 1 -0.000014680 0.000000629 0.000003905 21 1 -0.000015106 0.000005369 -0.000004214 22 1 -0.000002863 -0.000001250 -0.000001360 23 1 0.000007777 -0.000006744 -0.000003855 24 1 0.000013193 -0.000022675 0.000020379 25 1 -0.000105792 -0.000185351 0.000068879 26 1 -0.000077963 -0.000707084 0.000168327 27 1 -0.000056399 0.000711198 -0.000177505 28 1 -0.000083783 0.000183250 -0.000063517 29 1 -0.000016200 0.000003660 -0.000006840 30 1 -0.000009831 -0.000010153 0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285507 RMS 0.000991752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003425322 RMS 0.000412729 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00169 0.00199 0.01359 0.01730 0.01813 Eigenvalues --- 0.01966 0.02024 0.02060 0.02086 0.02141 Eigenvalues --- 0.02149 0.02165 0.02176 0.02232 0.02335 Eigenvalues --- 0.02384 0.02487 0.02537 0.02574 0.02607 Eigenvalues --- 0.02656 0.02721 0.02769 0.02834 0.02896 Eigenvalues --- 0.03007 0.11405 0.11940 0.12174 0.12496 Eigenvalues --- 0.12999 0.13672 0.13800 0.14250 0.14637 Eigenvalues --- 0.15395 0.15495 0.15730 0.15810 0.15904 Eigenvalues --- 0.16014 0.17101 0.18967 0.20660 0.20865 Eigenvalues --- 0.21733 0.22082 0.22245 0.22446 0.23061 Eigenvalues --- 0.23733 0.24756 0.32859 0.33638 0.33776 Eigenvalues --- 0.34807 0.34874 0.35058 0.35094 0.35108 Eigenvalues --- 0.35149 0.35187 0.35201 0.35211 0.35233 Eigenvalues --- 0.35315 0.35336 0.35416 0.35575 0.36713 Eigenvalues --- 0.37861 0.41850 0.42012 0.42326 0.42790 Eigenvalues --- 0.44816 0.45640 0.46527 0.47814 0.48722 Eigenvalues --- 0.48954 0.58656 0.607451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.71699627D-05 EMin= 1.68647251D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01262713 RMS(Int)= 0.00005376 Iteration 2 RMS(Cart)= 0.00015460 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001289 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 -0.00002 0.00000 -0.00012 -0.00012 2.63327 R2 2.63701 -0.00002 0.00000 -0.00002 -0.00002 2.63699 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65921 0.00002 0.00000 0.00026 0.00026 2.65948 R5 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05548 R6 2.66208 0.00002 0.00000 0.00024 0.00024 2.66232 R7 2.77151 -0.00013 0.00000 -0.00099 -0.00099 2.77052 R8 2.62943 -0.00002 0.00000 -0.00016 -0.00016 2.62927 R9 2.05281 -0.00003 0.00000 -0.00008 -0.00008 2.05273 R10 2.64266 -0.00002 0.00000 0.00005 0.00005 2.64271 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05338 0.00000 0.00000 -0.00002 -0.00002 2.05336 R13 2.55069 0.00015 0.00000 0.00112 0.00112 2.55180 R14 2.05949 -0.00002 0.00000 -0.00002 -0.00002 2.05947 R15 2.76109 -0.00030 0.00000 -0.00263 -0.00263 2.75847 R16 2.06100 -0.00011 0.00000 -0.00035 -0.00035 2.06064 R17 2.55076 0.00015 0.00000 0.00108 0.00108 2.55184 R18 2.06100 -0.00011 0.00000 -0.00037 -0.00037 2.06063 R19 2.77163 -0.00012 0.00000 -0.00098 -0.00098 2.77066 R20 2.05950 -0.00004 0.00000 -0.00006 -0.00006 2.05944 R21 2.66212 0.00002 0.00000 0.00020 0.00020 2.66232 R22 2.65918 0.00003 0.00000 0.00024 0.00024 2.65942 R23 2.62934 -0.00002 0.00000 -0.00010 -0.00010 2.62924 R24 2.05262 -0.00003 0.00000 -0.00010 -0.00010 2.05252 R25 2.64255 -0.00001 0.00000 0.00002 0.00002 2.64256 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63710 -0.00002 0.00000 -0.00003 -0.00003 2.63708 R28 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05337 R29 2.63348 -0.00002 0.00000 -0.00013 -0.00013 2.63335 R30 2.05397 -0.00001 0.00000 -0.00004 -0.00004 2.05393 R31 2.05552 -0.00001 0.00000 -0.00003 -0.00003 2.05549 A1 2.09578 0.00000 0.00000 0.00003 0.00003 2.09582 A2 2.09013 0.00000 0.00000 0.00004 0.00004 2.09017 A3 2.09727 0.00000 0.00000 -0.00007 -0.00007 2.09720 A4 2.11692 0.00002 0.00000 0.00013 0.00013 2.11705 A5 2.08944 -0.00001 0.00000 -0.00002 -0.00002 2.08942 A6 2.07681 -0.00001 0.00000 -0.00010 -0.00010 2.07671 A7 2.05656 -0.00003 0.00000 -0.00027 -0.00027 2.05629 A8 2.07438 -0.00001 0.00000 -0.00009 -0.00009 2.07429 A9 2.15224 0.00004 0.00000 0.00036 0.00036 2.15260 A10 2.11039 0.00001 0.00000 0.00010 0.00010 2.11049 A11 2.09036 0.00001 0.00000 0.00000 0.00000 2.09036 A12 2.08234 -0.00001 0.00000 -0.00009 -0.00009 2.08225 A13 2.10214 0.00001 0.00000 0.00007 0.00007 2.10221 A14 2.08717 -0.00001 0.00000 0.00003 0.00003 2.08720 A15 2.09385 -0.00001 0.00000 -0.00010 -0.00010 2.09375 A16 2.08451 -0.00001 0.00000 -0.00006 -0.00006 2.08444 A17 2.10017 0.00000 0.00000 0.00006 0.00006 2.10022 A18 2.09850 0.00000 0.00000 0.00001 0.00001 2.09850 A19 2.22146 0.00004 0.00000 0.00008 0.00008 2.22154 A20 2.01007 -0.00005 0.00000 -0.00041 -0.00041 2.00966 A21 2.05154 0.00001 0.00000 0.00029 0.00029 2.05183 A22 2.17400 0.00012 0.00000 0.00107 0.00101 2.17502 A23 2.08584 -0.00011 0.00000 -0.00302 -0.00308 2.08276 A24 2.02015 0.00009 0.00000 0.00039 0.00032 2.02048 A25 2.17444 0.00012 0.00000 0.00112 0.00105 2.17549 A26 2.01973 0.00008 0.00000 0.00011 0.00005 2.01978 A27 2.08593 -0.00011 0.00000 -0.00273 -0.00279 2.08315 A28 2.22119 0.00006 0.00000 0.00041 0.00041 2.22160 A29 2.05179 0.00001 0.00000 0.00014 0.00014 2.05193 A30 2.01011 -0.00007 0.00000 -0.00058 -0.00058 2.00952 A31 2.15166 0.00005 0.00000 0.00037 0.00037 2.15203 A32 2.07498 -0.00002 0.00000 -0.00010 -0.00010 2.07488 A33 2.05654 -0.00003 0.00000 -0.00026 -0.00026 2.05628 A34 2.11058 0.00001 0.00000 0.00007 0.00007 2.11065 A35 2.09026 0.00000 0.00000 0.00007 0.00007 2.09033 A36 2.08226 -0.00001 0.00000 -0.00014 -0.00014 2.08212 A37 2.10201 0.00001 0.00000 0.00008 0.00008 2.10209 A38 2.08724 0.00000 0.00000 -0.00004 -0.00004 2.08720 A39 2.09392 -0.00001 0.00000 -0.00005 -0.00005 2.09387 A40 2.08452 0.00000 0.00000 -0.00006 -0.00006 2.08446 A41 2.09856 0.00000 0.00000 0.00006 0.00006 2.09862 A42 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A43 2.09588 0.00000 0.00000 0.00002 0.00002 2.09590 A44 2.09720 0.00000 0.00000 -0.00002 -0.00002 2.09718 A45 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A46 2.11676 0.00001 0.00000 0.00015 0.00015 2.11692 A47 2.07688 -0.00001 0.00000 -0.00009 -0.00009 2.07679 A48 2.08953 0.00000 0.00000 -0.00006 -0.00006 2.08947 D1 -0.00314 0.00001 0.00000 0.00027 0.00027 -0.00287 D2 -3.13921 0.00001 0.00000 0.00020 0.00020 -3.13901 D3 3.13921 0.00000 0.00000 0.00010 0.00010 3.13931 D4 0.00314 0.00000 0.00000 0.00003 0.00003 0.00317 D5 -0.00402 0.00000 0.00000 -0.00003 -0.00003 -0.00405 D6 -3.13921 -0.00001 0.00000 -0.00014 -0.00014 -3.13935 D7 3.13682 0.00000 0.00000 0.00013 0.00013 3.13695 D8 0.00162 0.00000 0.00000 0.00002 0.00002 0.00165 D9 0.01139 -0.00001 0.00000 -0.00031 -0.00031 0.01108 D10 -3.12977 -0.00002 0.00000 -0.00049 -0.00049 -3.13026 D11 -3.13569 -0.00001 0.00000 -0.00024 -0.00024 -3.13593 D12 0.00634 -0.00002 0.00000 -0.00042 -0.00042 0.00591 D13 -0.01279 0.00000 0.00000 0.00012 0.00012 -0.01267 D14 3.11424 0.00001 0.00000 0.00045 0.00045 3.11469 D15 3.12835 0.00001 0.00000 0.00031 0.00031 3.12866 D16 -0.02780 0.00002 0.00000 0.00064 0.00064 -0.02717 D17 2.96486 -0.00004 0.00000 0.00277 0.00277 2.96763 D18 -0.15961 0.00009 0.00000 0.00501 0.00500 -0.15461 D19 -0.17628 -0.00005 0.00000 0.00258 0.00258 -0.17370 D20 2.98244 0.00008 0.00000 0.00481 0.00481 2.98725 D21 0.00601 0.00000 0.00000 0.00011 0.00011 0.00611 D22 3.13968 0.00000 0.00000 0.00009 0.00009 3.13977 D23 -3.12109 0.00000 0.00000 -0.00022 -0.00022 -3.12131 D24 0.01258 -0.00001 0.00000 -0.00024 -0.00024 0.01235 D25 0.00259 0.00000 0.00000 -0.00015 -0.00015 0.00244 D26 3.13780 0.00000 0.00000 -0.00004 -0.00004 3.13775 D27 -3.13105 0.00000 0.00000 -0.00013 -0.00013 -3.13118 D28 0.00416 0.00000 0.00000 -0.00002 -0.00002 0.00413 D29 3.14035 -0.00070 0.00000 0.00877 0.00876 -3.13407 D30 -0.09073 0.00074 0.00000 -0.01303 -0.01301 -0.10374 D31 -0.01872 -0.00083 0.00000 0.00648 0.00647 -0.01225 D32 3.03338 0.00061 0.00000 -0.01532 -0.01530 3.01808 D33 -0.81682 0.00343 0.00000 0.00000 0.00000 -0.81682 D34 2.40979 0.00204 0.00000 0.02083 0.02084 2.43063 D35 2.41124 0.00204 0.00000 0.02122 0.02123 2.43247 D36 -0.64534 0.00066 0.00000 0.04205 0.04207 -0.60327 D37 3.13788 -0.00070 0.00000 0.00874 0.00873 -3.13657 D38 -0.01988 -0.00083 0.00000 0.00644 0.00643 -0.01345 D39 -0.09173 0.00074 0.00000 -0.01269 -0.01268 -0.10441 D40 3.03369 0.00061 0.00000 -0.01499 -0.01498 3.01871 D41 -0.17486 -0.00005 0.00000 0.00560 0.00560 -0.16926 D42 2.96727 -0.00003 0.00000 0.00585 0.00585 2.97312 D43 2.98257 0.00008 0.00000 0.00785 0.00785 2.99042 D44 -0.15848 0.00009 0.00000 0.00810 0.00810 -0.15038 D45 3.12918 0.00001 0.00000 0.00016 0.00016 3.12934 D46 -0.02709 0.00002 0.00000 0.00055 0.00055 -0.02654 D47 -0.01294 0.00000 0.00000 -0.00009 -0.00009 -0.01304 D48 3.11397 0.00001 0.00000 0.00030 0.00030 3.11427 D49 -3.13070 -0.00002 0.00000 -0.00051 -0.00051 -3.13122 D50 0.00572 -0.00001 0.00000 -0.00021 -0.00021 0.00550 D51 0.01140 -0.00001 0.00000 -0.00027 -0.00027 0.01112 D52 -3.13537 0.00000 0.00000 0.00002 0.00002 -3.13534 D53 0.00625 0.00001 0.00000 0.00036 0.00036 0.00661 D54 3.13977 0.00000 0.00000 0.00031 0.00031 3.14007 D55 -3.12072 0.00000 0.00000 -0.00003 -0.00003 -3.12076 D56 0.01279 0.00000 0.00000 -0.00008 -0.00008 0.01270 D57 0.00240 0.00000 0.00000 -0.00025 -0.00025 0.00215 D58 3.13750 0.00000 0.00000 -0.00020 -0.00020 3.13730 D59 -3.13108 0.00000 0.00000 -0.00020 -0.00020 -3.13128 D60 0.00402 0.00000 0.00000 -0.00015 -0.00015 0.00387 D61 -0.00397 0.00000 0.00000 -0.00011 -0.00011 -0.00408 D62 3.13659 0.00000 0.00000 0.00007 0.00007 3.13665 D63 -3.13906 -0.00001 0.00000 -0.00017 -0.00017 -3.13923 D64 0.00150 0.00000 0.00000 0.00002 0.00002 0.00151 D65 -0.00310 0.00001 0.00000 0.00038 0.00038 -0.00272 D66 -3.13948 0.00000 0.00000 0.00008 0.00008 -3.13940 D67 3.13953 0.00000 0.00000 0.00020 0.00020 3.13973 D68 0.00314 0.00000 0.00000 -0.00010 -0.00010 0.00304 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.038774 0.001800 NO RMS Displacement 0.012566 0.001200 NO Predicted change in Energy=-2.881802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.613768 0.658086 0.120491 2 6 0 2.451969 0.741140 1.502037 3 6 0 1.361726 0.129565 2.148518 4 6 0 0.442319 -0.583766 1.354366 5 6 0 0.602002 -0.665612 -0.025365 6 6 0 1.687356 -0.044348 -0.651249 7 1 0 1.810660 -0.113481 -1.728605 8 1 0 -0.119513 -1.223206 -0.617017 9 1 0 -0.397003 -1.089281 1.823359 10 6 0 1.236211 0.263155 3.603110 11 6 0 0.179765 -0.085576 4.368466 12 6 0 0.113751 0.082287 5.816996 13 6 0 1.094574 -0.269162 6.676059 14 6 0 1.087762 -0.132826 8.135859 15 6 0 0.099800 0.582004 8.841390 16 6 0 0.133386 0.667691 10.229675 17 6 0 1.157953 0.049306 10.953099 18 6 0 2.151060 -0.654400 10.270530 19 6 0 2.115294 -0.741616 8.880215 20 1 0 2.891323 -1.293380 8.354412 21 1 0 2.955459 -1.135682 10.820669 22 1 0 1.183252 0.121646 12.036989 23 1 0 -0.639300 1.226178 10.751783 24 1 0 -0.693569 1.085738 8.296841 25 1 0 1.993632 -0.721032 6.257498 26 1 0 -0.842463 0.428815 6.210220 27 1 0 -0.737730 -0.427697 3.888648 28 1 0 2.094771 0.711408 4.102772 29 1 0 3.176370 1.292248 2.097558 30 1 0 3.464096 1.141795 -0.353121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393465 0.000000 3 C 2.441278 1.407335 0.000000 4 C 2.789235 2.411612 1.408839 0.000000 5 C 2.412603 2.781058 2.436238 1.391350 0.000000 6 C 1.395433 2.416249 2.823999 2.421482 1.398460 7 H 2.158577 3.402749 3.910588 3.405618 2.160261 8 H 3.399118 3.868018 3.416467 2.147298 1.086990 9 H 3.875279 3.401518 2.164357 1.086260 2.143662 10 C 3.765936 2.474075 1.466097 2.530690 3.798771 11 C 4.952039 3.750038 2.524180 3.066256 4.452020 12 C 6.247543 4.951790 3.875230 4.524008 5.910239 13 C 6.792879 5.443688 4.552909 5.370738 6.731188 14 C 8.197582 6.828797 5.999346 6.827048 8.193009 15 C 9.076337 7.708705 6.825811 7.584976 8.968172 16 C 10.409034 9.030664 8.191672 8.968428 10.351963 17 C 10.946936 9.564293 8.807305 9.646170 11.015756 18 C 10.244999 8.883949 8.197849 9.078699 10.411780 19 C 8.884841 7.533222 6.829536 7.711171 9.033559 20 H 8.466565 7.161519 6.548096 7.449954 8.709521 21 H 10.854869 9.519080 8.907696 9.809760 11.108384 22 H 12.014037 10.629141 9.890085 10.731497 12.101984 23 H 11.132365 9.764682 8.900721 9.631057 11.012113 24 H 8.830292 7.495500 6.552891 7.230176 8.602607 25 H 6.320553 4.996242 4.243411 5.144523 6.435377 26 H 7.005919 5.754809 4.630921 5.123994 6.493596 27 H 5.158533 4.151659 2.783219 2.799903 4.143789 28 H 4.016312 2.625319 2.166796 3.458585 4.600659 29 H 2.151157 1.087714 2.155774 3.398058 3.868771 30 H 1.086895 2.150938 3.420931 3.876107 3.400842 6 7 8 9 10 6 C 0.000000 7 H 1.086591 0.000000 8 H 2.157697 2.488511 0.000000 9 H 3.400017 4.294463 2.459750 0.000000 10 C 4.289249 5.375782 4.675119 2.768390 0.000000 11 C 5.241380 6.311487 5.122383 2.796007 1.350356 12 C 6.658112 7.736532 6.569266 4.193158 2.488759 13 C 7.354683 8.436551 7.454741 5.142576 3.121928 14 C 8.807985 9.890935 8.902768 6.554921 4.552433 15 C 9.644835 10.730123 9.631633 7.231373 5.369606 16 C 11.014369 12.100576 11.013182 8.604325 6.729876 17 C 11.616795 12.699533 11.709774 9.330939 7.353516 18 C 10.948627 12.016144 11.136325 8.833824 6.792153 19 C 9.566510 10.631765 9.768506 7.498781 5.443362 20 H 9.171235 10.209174 9.463435 7.315012 5.266599 21 H 11.593274 12.642775 11.844146 9.601705 7.550213 22 H 12.699333 13.781891 12.791783 10.405854 8.435232 23 H 11.707122 12.788944 11.641275 9.226961 7.453085 24 H 9.328140 10.402829 9.225921 6.835541 5.141186 25 H 6.948560 8.011269 7.209474 5.050973 2.930544 26 H 7.328276 8.387974 7.061374 4.663433 3.338466 27 H 5.161265 6.176290 4.616930 2.195269 2.110747 28 H 4.830928 5.896280 5.560773 3.827158 1.089825 29 H 3.399940 4.298926 4.955732 4.303006 2.662694 30 H 2.156993 2.490286 4.301759 4.962141 4.624635 11 12 13 14 15 11 C 0.000000 12 C 1.459718 0.000000 13 C 2.489089 1.350377 0.000000 14 C 3.875557 2.524301 1.466168 0.000000 15 C 4.523174 3.065432 2.530359 1.408839 0.000000 16 C 5.909597 4.451384 3.798653 2.436335 1.391332 17 C 6.658261 5.241279 4.289349 2.823994 2.421316 18 C 6.248514 4.952505 3.766271 2.441201 2.789051 19 C 4.953034 3.750774 2.474548 1.407307 2.411575 20 H 4.969820 4.005727 2.663494 2.155802 3.398060 21 H 7.101981 5.881794 4.625100 3.420850 3.875923 22 H 7.736678 6.311394 5.375888 3.910587 3.405533 23 H 6.567976 5.121299 4.674815 3.416533 2.147285 24 H 4.191279 2.794335 2.767696 2.164245 1.086147 25 H 2.694877 2.091248 1.089810 2.166755 3.458468 26 H 2.168319 1.090437 2.110993 2.783756 2.798996 27 H 1.090444 2.168786 3.339481 4.632297 5.123535 28 H 2.091178 2.694216 2.929798 4.241767 5.143069 29 H 4.004380 4.967682 5.266360 6.546312 7.446408 30 H 5.881042 7.100543 7.550815 8.906986 9.806676 16 17 18 19 20 16 C 0.000000 17 C 1.398385 0.000000 18 C 2.412593 1.395480 0.000000 19 C 2.781213 2.416383 1.393507 0.000000 20 H 3.868931 3.400081 2.151230 1.087719 0.000000 21 H 3.400812 2.157026 1.086895 2.150937 2.472126 22 H 2.160270 1.086596 2.158537 3.402815 4.298974 23 H 1.086991 2.157701 3.399160 3.868174 4.955891 24 H 2.143471 3.399711 3.874977 3.401361 4.302902 25 H 4.600789 4.831195 4.016672 2.625618 2.351697 26 H 4.143110 5.161452 5.159521 4.152964 4.637313 27 H 6.493639 7.329913 7.008918 5.757954 5.819149 28 H 6.433342 6.945717 6.317424 4.993562 4.767611 29 H 8.705237 9.167307 8.463934 7.160092 6.776057 30 H 11.104682 11.590619 10.854140 9.519506 9.059762 21 22 23 24 25 21 H 0.000000 22 H 2.490186 0.000000 23 H 4.301792 2.488662 0.000000 24 H 4.961836 4.294257 2.459555 0.000000 25 H 4.681835 5.896553 5.560806 3.826798 0.000000 26 H 6.174796 6.176496 4.615502 2.192647 3.060690 27 H 7.886305 8.389721 7.060285 4.660966 3.627373 28 H 7.020162 8.008152 7.207599 5.050265 2.589393 29 H 9.057390 10.204662 9.458293 7.310963 4.770458 30 H 11.414868 12.639533 11.839083 9.597456 7.023722 26 27 28 29 30 26 H 0.000000 27 H 2.476748 0.000000 28 H 3.626092 3.060469 0.000000 29 H 5.814682 4.635342 2.351194 0.000000 30 H 7.882401 6.173431 4.681374 2.472094 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2976297 0.1513946 0.1467681 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7903375343 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000888 -0.001369 0.000031 Rot= 1.000000 0.000067 0.000006 -0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109634155 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006262 0.000002518 -0.000004195 2 6 -0.000010689 -0.000012522 -0.000002052 3 6 0.000020194 0.000021093 -0.000006751 4 6 -0.000009384 -0.000000729 0.000028722 5 6 0.000030229 0.000013306 -0.000031474 6 6 -0.000021875 -0.000015712 0.000003054 7 1 0.000003600 -0.000001954 -0.000000299 8 1 -0.000006070 -0.000002018 0.000005418 9 1 -0.000000109 -0.000001452 -0.000006347 10 6 0.001424371 -0.003438168 0.000479828 11 6 -0.001413541 0.007008360 -0.000943488 12 6 -0.001547408 -0.006990214 0.000780460 13 6 0.001485300 0.003409975 -0.000345417 14 6 -0.000009503 0.000000565 -0.000013734 15 6 -0.000003883 -0.000002984 0.000021651 16 6 0.000003634 0.000007652 -0.000006533 17 6 -0.000000377 0.000001583 0.000004198 18 6 -0.000002493 0.000000812 0.000000895 19 6 0.000003755 -0.000003761 -0.000000275 20 1 -0.000002165 -0.000001400 -0.000003853 21 1 -0.000003941 -0.000001922 -0.000000487 22 1 -0.000007693 0.000001089 -0.000000778 23 1 -0.000002395 0.000001915 0.000000526 24 1 -0.000002055 -0.000000003 -0.000001128 25 1 0.000007128 0.000006808 0.000007651 26 1 0.000021733 0.000002543 0.000029178 27 1 0.000024753 -0.000000864 -0.000000447 28 1 0.000004904 -0.000004448 -0.000003971 29 1 0.000003803 0.000001660 0.000001632 30 1 0.000003914 -0.000001727 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008360 RMS 0.001210665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003869700 RMS 0.000454992 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-05 DEPred=-2.88D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 1.1345D+00 1.8903D-01 Trust test= 9.89D-01 RLast= 6.30D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00199 0.01375 0.01729 0.01814 Eigenvalues --- 0.01966 0.02024 0.02060 0.02086 0.02142 Eigenvalues --- 0.02150 0.02165 0.02177 0.02232 0.02336 Eigenvalues --- 0.02386 0.02487 0.02534 0.02574 0.02607 Eigenvalues --- 0.02658 0.02722 0.02770 0.02835 0.02897 Eigenvalues --- 0.03008 0.11393 0.11940 0.12173 0.12492 Eigenvalues --- 0.13002 0.13678 0.13800 0.14251 0.14639 Eigenvalues --- 0.15392 0.15493 0.15729 0.15809 0.15904 Eigenvalues --- 0.16014 0.17102 0.18970 0.20660 0.20864 Eigenvalues --- 0.21736 0.22083 0.22245 0.22446 0.23061 Eigenvalues --- 0.23733 0.24755 0.32859 0.33656 0.33798 Eigenvalues --- 0.34806 0.34875 0.35058 0.35093 0.35107 Eigenvalues --- 0.35149 0.35187 0.35201 0.35211 0.35233 Eigenvalues --- 0.35307 0.35332 0.35415 0.35579 0.36718 Eigenvalues --- 0.37862 0.41850 0.42013 0.42326 0.42790 Eigenvalues --- 0.44816 0.45640 0.46531 0.47814 0.48722 Eigenvalues --- 0.48953 0.58657 0.607591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.50210056D-08 EMin= 1.68573608D-03 Quartic linear search produced a step of -0.00647. Iteration 1 RMS(Cart)= 0.00071811 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 0.00000 0.00000 0.00000 0.00000 2.63327 R2 2.63699 0.00001 0.00000 0.00002 0.00002 2.63701 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65948 -0.00001 0.00000 -0.00002 -0.00002 2.65945 R5 2.05548 0.00000 0.00000 0.00001 0.00001 2.05549 R6 2.66232 0.00000 0.00000 0.00000 0.00000 2.66232 R7 2.77052 0.00000 0.00001 0.00003 0.00004 2.77056 R8 2.62927 0.00002 0.00000 0.00005 0.00005 2.62932 R9 2.05273 0.00000 0.00000 -0.00001 -0.00001 2.05273 R10 2.64271 -0.00002 0.00000 -0.00005 -0.00005 2.64266 R11 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.55180 -0.00003 -0.00001 -0.00006 -0.00007 2.55173 R14 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R15 2.75847 0.00006 0.00002 0.00013 0.00014 2.75861 R16 2.06064 -0.00002 0.00000 -0.00005 -0.00005 2.06059 R17 2.55184 -0.00003 -0.00001 -0.00004 -0.00005 2.55180 R18 2.06063 -0.00001 0.00000 -0.00003 -0.00003 2.06060 R19 2.77066 0.00000 0.00001 0.00001 0.00002 2.77068 R20 2.05944 0.00000 0.00000 0.00000 0.00000 2.05945 R21 2.66232 0.00001 0.00000 0.00002 0.00002 2.66234 R22 2.65942 0.00000 0.00000 0.00001 0.00001 2.65944 R23 2.62924 -0.00001 0.00000 -0.00001 -0.00001 2.62922 R24 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 R25 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00001 0.00000 0.00000 0.00000 2.63708 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63335 0.00001 0.00000 0.00001 0.00001 2.63336 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05549 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A2 2.09017 -0.00001 0.00000 -0.00005 -0.00005 2.09012 A3 2.09720 0.00001 0.00000 0.00004 0.00004 2.09724 A4 2.11705 0.00000 0.00000 0.00002 0.00002 2.11707 A5 2.08942 0.00000 0.00000 -0.00002 -0.00002 2.08940 A6 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A7 2.05629 0.00000 0.00000 -0.00002 -0.00002 2.05628 A8 2.07429 0.00002 0.00000 0.00005 0.00005 2.07434 A9 2.15260 -0.00001 0.00000 -0.00003 -0.00003 2.15257 A10 2.11049 0.00000 0.00000 -0.00001 -0.00001 2.11048 A11 2.09036 0.00001 0.00000 0.00006 0.00006 2.09042 A12 2.08225 -0.00001 0.00000 -0.00006 -0.00006 2.08220 A13 2.10221 0.00000 0.00000 0.00002 0.00002 2.10223 A14 2.08720 -0.00001 0.00000 -0.00008 -0.00008 2.08712 A15 2.09375 0.00001 0.00000 0.00006 0.00006 2.09381 A16 2.08444 0.00000 0.00000 -0.00002 -0.00002 2.08442 A17 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A18 2.09850 0.00000 0.00000 0.00003 0.00003 2.09853 A19 2.22154 -0.00001 0.00000 -0.00004 -0.00004 2.22150 A20 2.00966 0.00000 0.00000 -0.00005 -0.00005 2.00961 A21 2.05183 0.00001 0.00000 0.00009 0.00009 2.05192 A22 2.17502 0.00008 -0.00001 0.00016 0.00015 2.17517 A23 2.08276 0.00015 0.00002 -0.00015 -0.00013 2.08263 A24 2.02048 -0.00006 0.00000 0.00001 0.00001 2.02048 A25 2.17549 0.00005 -0.00001 0.00000 -0.00001 2.17549 A26 2.01978 -0.00002 0.00000 0.00025 0.00025 2.02003 A27 2.08315 0.00013 0.00002 -0.00026 -0.00024 2.08290 A28 2.22160 -0.00001 0.00000 -0.00001 -0.00002 2.22158 A29 2.05193 0.00001 0.00000 0.00011 0.00011 2.05204 A30 2.00952 -0.00001 0.00000 -0.00009 -0.00009 2.00943 A31 2.15203 0.00001 0.00000 0.00010 0.00010 2.15213 A32 2.07488 -0.00001 0.00000 -0.00007 -0.00007 2.07481 A33 2.05628 0.00000 0.00000 -0.00003 -0.00003 2.05625 A34 2.11065 0.00001 0.00000 0.00002 0.00002 2.11067 A35 2.09033 0.00000 0.00000 0.00001 0.00001 2.09034 A36 2.08212 0.00000 0.00000 -0.00003 -0.00003 2.08209 A37 2.10209 0.00000 0.00000 0.00001 0.00001 2.10209 A38 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 A39 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A40 2.08446 0.00000 0.00000 -0.00001 -0.00001 2.08445 A41 2.09862 0.00000 0.00000 -0.00003 -0.00003 2.09860 A42 2.10008 0.00001 0.00000 0.00004 0.00004 2.10012 A43 2.09590 0.00000 0.00000 0.00001 0.00001 2.09591 A44 2.09718 0.00000 0.00000 0.00001 0.00001 2.09719 A45 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09009 A46 2.11692 0.00000 0.00000 0.00001 0.00001 2.11692 A47 2.07679 0.00000 0.00000 -0.00003 -0.00003 2.07676 A48 2.08947 0.00000 0.00000 0.00002 0.00002 2.08949 D1 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00287 D2 -3.13901 0.00000 0.00000 0.00001 0.00001 -3.13900 D3 3.13931 0.00000 0.00000 0.00004 0.00003 3.13934 D4 0.00317 0.00000 0.00000 0.00004 0.00004 0.00321 D5 -0.00405 0.00000 0.00000 0.00002 0.00002 -0.00403 D6 -3.13935 0.00000 0.00000 0.00003 0.00003 -3.13932 D7 3.13695 0.00000 0.00000 -0.00001 -0.00001 3.13694 D8 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D9 0.01108 0.00000 0.00000 -0.00003 -0.00003 0.01105 D10 -3.13026 0.00000 0.00000 -0.00010 -0.00010 -3.13036 D11 -3.13593 0.00000 0.00000 -0.00003 -0.00003 -3.13596 D12 0.00591 0.00000 0.00000 -0.00010 -0.00010 0.00581 D13 -0.01267 0.00000 0.00000 0.00003 0.00003 -0.01264 D14 3.11469 0.00000 0.00000 0.00000 -0.00001 3.11468 D15 3.12866 0.00000 0.00000 0.00010 0.00010 3.12876 D16 -0.02717 0.00000 0.00000 0.00007 0.00006 -0.02710 D17 2.96763 0.00000 -0.00002 0.00005 0.00004 2.96766 D18 -0.15461 0.00000 -0.00003 0.00008 0.00004 -0.15456 D19 -0.17370 0.00000 -0.00002 -0.00002 -0.00004 -0.17374 D20 2.98725 0.00000 -0.00003 0.00000 -0.00003 2.98722 D21 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D22 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D23 -3.12131 0.00000 0.00000 0.00003 0.00003 -3.12128 D24 0.01235 0.00000 0.00000 0.00003 0.00003 0.01238 D25 0.00244 0.00000 0.00000 -0.00003 -0.00002 0.00242 D26 3.13775 0.00000 0.00000 -0.00004 -0.00003 3.13772 D27 -3.13118 0.00000 0.00000 -0.00002 -0.00002 -3.13120 D28 0.00413 0.00000 0.00000 -0.00003 -0.00003 0.00410 D29 -3.13407 -0.00098 -0.00006 0.00000 -0.00006 -3.13413 D30 -0.10374 0.00098 0.00008 0.00019 0.00028 -0.10347 D31 -0.01225 -0.00098 -0.00004 -0.00003 -0.00007 -0.01232 D32 3.01808 0.00098 0.00010 0.00017 0.00027 3.01835 D33 -0.81682 0.00387 0.00000 0.00000 0.00000 -0.81682 D34 2.43063 0.00197 -0.00013 0.00016 0.00002 2.43066 D35 2.43247 0.00196 -0.00014 -0.00018 -0.00032 2.43215 D36 -0.60327 0.00006 -0.00027 -0.00002 -0.00030 -0.60356 D37 -3.13657 -0.00097 -0.00006 0.00036 0.00031 -3.13627 D38 -0.01345 -0.00097 -0.00004 0.00043 0.00039 -0.01306 D39 -0.10441 0.00099 0.00008 0.00023 0.00031 -0.10410 D40 3.01871 0.00099 0.00010 0.00030 0.00040 3.01911 D41 -0.16926 0.00000 -0.00004 0.00079 0.00075 -0.16851 D42 2.97312 0.00000 -0.00004 0.00071 0.00068 2.97380 D43 2.99042 0.00000 -0.00005 0.00072 0.00067 2.99109 D44 -0.15038 0.00000 -0.00005 0.00064 0.00059 -0.14979 D45 3.12934 0.00000 0.00000 0.00007 0.00007 3.12941 D46 -0.02654 0.00000 0.00000 0.00010 0.00010 -0.02645 D47 -0.01304 0.00000 0.00000 0.00014 0.00014 -0.01289 D48 3.11427 0.00000 0.00000 0.00018 0.00017 3.11444 D49 -3.13122 0.00000 0.00000 0.00001 0.00001 -3.13121 D50 0.00550 0.00000 0.00000 0.00000 0.00000 0.00551 D51 0.01112 0.00000 0.00000 -0.00007 -0.00006 0.01106 D52 -3.13534 0.00000 0.00000 -0.00007 -0.00007 -3.13541 D53 0.00661 0.00000 0.00000 -0.00014 -0.00014 0.00647 D54 3.14007 0.00000 0.00000 0.00001 0.00000 3.14008 D55 -3.12076 0.00000 0.00000 -0.00017 -0.00017 -3.12093 D56 0.01270 0.00000 0.00000 -0.00003 -0.00003 0.01268 D57 0.00215 0.00000 0.00000 0.00004 0.00005 0.00220 D58 3.13730 0.00000 0.00000 0.00013 0.00013 3.13743 D59 -3.13128 0.00000 0.00000 -0.00010 -0.00010 -3.13137 D60 0.00387 0.00000 0.00000 -0.00001 -0.00001 0.00386 D61 -0.00408 0.00000 0.00000 0.00003 0.00003 -0.00405 D62 3.13665 0.00000 0.00000 0.00007 0.00007 3.13672 D63 -3.13923 0.00000 0.00000 -0.00005 -0.00005 -3.13928 D64 0.00151 0.00000 0.00000 -0.00001 -0.00001 0.00150 D65 -0.00272 0.00000 0.00000 -0.00002 -0.00003 -0.00274 D66 -3.13940 0.00000 0.00000 -0.00002 -0.00002 -3.13942 D67 3.13973 0.00000 0.00000 -0.00006 -0.00006 3.13967 D68 0.00304 0.00000 0.00000 -0.00005 -0.00005 0.00299 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-4.720538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.613888 0.657454 0.120112 2 6 0 2.452229 0.740844 1.501655 3 6 0 1.361877 0.129743 2.148374 4 6 0 0.442171 -0.583450 1.354446 5 6 0 0.601720 -0.665628 -0.025306 6 6 0 1.687196 -0.044865 -0.651416 7 1 0 1.810413 -0.114281 -1.728766 8 1 0 -0.120069 -1.223130 -0.616719 9 1 0 -0.397277 -1.088641 1.823555 10 6 0 1.236549 0.263546 3.602984 11 6 0 0.180078 -0.084780 4.368425 12 6 0 0.114032 0.083108 5.817028 13 6 0 1.094684 -0.268647 6.676121 14 6 0 1.087677 -0.132631 8.135960 15 6 0 0.099266 0.581394 8.841700 16 6 0 0.132833 0.666806 10.229995 17 6 0 1.157733 0.048808 10.953277 18 6 0 2.151224 -0.654187 10.270530 19 6 0 2.115532 -0.741049 8.880184 20 1 0 2.891866 -1.292242 8.354227 21 1 0 2.955853 -1.135221 10.820548 22 1 0 1.182915 0.120852 12.037189 23 1 0 -0.640215 1.224670 10.752239 24 1 0 -0.694481 1.084709 8.297312 25 1 0 1.993824 -0.720466 6.257673 26 1 0 -0.841987 0.429903 6.210450 27 1 0 -0.737380 -0.426900 3.888598 28 1 0 2.095320 0.711611 4.102457 29 1 0 3.176855 1.291871 2.096988 30 1 0 3.464353 1.140799 -0.353622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393467 0.000000 3 C 2.441282 1.407322 0.000000 4 C 2.789226 2.411589 1.408839 0.000000 5 C 2.412574 2.781036 2.436255 1.391375 0.000000 6 C 1.395445 2.416264 2.824030 2.421496 1.398435 7 H 2.158586 3.402761 3.910619 3.405642 2.160255 8 H 3.399123 3.868000 3.416455 2.147276 1.086994 9 H 3.875266 3.401517 2.164391 1.086257 2.143647 10 C 3.765982 2.474120 1.466118 2.530684 3.798797 11 C 4.952021 3.750026 2.524143 3.066176 4.451970 12 C 6.247720 4.951992 3.875347 4.524004 5.910271 13 C 6.793151 5.443996 4.553087 5.370764 6.731250 14 C 8.198011 6.829272 5.999602 6.827068 8.193077 15 C 9.077181 7.709612 6.826331 7.585079 8.968351 16 C 10.409873 9.031555 8.192166 8.968512 10.352122 17 C 10.947525 9.564925 8.807642 9.646209 11.015846 18 C 10.245265 8.884249 8.197991 9.078680 10.411788 19 C 8.884990 7.533396 6.829608 7.711142 9.033552 20 H 8.466360 7.161317 6.547941 7.449855 8.709420 21 H 10.854950 9.519192 8.907721 9.809696 11.108330 22 H 12.014672 10.629817 9.890438 10.731530 12.102070 23 H 11.133421 9.765787 8.901334 9.631167 11.012316 24 H 8.831447 7.496731 6.553626 7.230361 8.602894 25 H 6.320823 4.996526 4.243649 5.144710 6.435588 26 H 7.006217 5.755110 4.631153 5.124132 6.493776 27 H 5.158325 4.151473 2.783004 2.799603 4.143528 28 H 4.016331 2.625339 2.166783 3.458562 4.600658 29 H 2.151152 1.087720 2.155766 3.398043 3.868754 30 H 1.086893 2.150909 3.420909 3.876095 3.400829 6 7 8 9 10 6 C 0.000000 7 H 1.086592 0.000000 8 H 2.157711 2.488565 0.000000 9 H 3.399997 4.294445 2.459648 0.000000 10 C 4.289303 5.375837 4.675095 2.768423 0.000000 11 C 5.241356 6.311466 5.122264 2.795968 1.350320 12 C 6.658227 7.736644 6.569182 4.193119 2.488894 13 C 7.354859 8.436718 7.454675 5.142541 3.122103 14 C 8.808241 9.891183 8.902653 6.554807 4.552691 15 C 9.645361 10.730645 9.631516 7.231177 5.370157 16 C 11.014882 12.101088 11.013039 8.604117 6.730385 17 C 11.617143 12.699874 11.709629 9.330791 7.353852 18 C 10.948768 12.016270 11.136187 8.833742 6.792278 19 C 9.566585 10.631827 9.768392 7.498736 5.443406 20 H 9.171085 10.209010 9.463319 7.315025 5.266390 21 H 11.593288 12.642769 11.843989 9.601641 7.550217 22 H 12.699703 13.782254 12.791616 10.405680 8.435582 23 H 11.707772 12.789599 11.641112 9.226691 7.453715 24 H 9.328883 10.403571 9.225834 6.835298 5.141974 25 H 6.948811 8.011511 7.209611 5.051170 2.930720 26 H 7.328532 8.388237 7.061439 4.663538 3.338693 27 H 5.161032 6.176063 4.616594 2.194988 2.110613 28 H 4.830955 5.896306 5.560736 3.827184 1.089827 29 H 3.399952 4.298932 4.955718 4.303025 2.662754 30 H 2.157027 2.490333 4.301797 4.962125 4.624652 11 12 13 14 15 11 C 0.000000 12 C 1.459793 0.000000 13 C 2.489130 1.350353 0.000000 14 C 3.875609 2.524277 1.466179 0.000000 15 C 4.523329 3.065477 2.530447 1.408849 0.000000 16 C 5.909747 4.451442 3.798717 2.436352 1.391325 17 C 6.658373 5.241331 4.289384 2.824022 2.421313 18 C 6.248558 4.952519 3.766258 2.441217 2.789041 19 C 4.953043 3.750756 2.474508 1.407312 2.411569 20 H 4.969746 4.005662 2.663391 2.155791 3.398052 21 H 7.101988 5.881792 4.625059 3.420859 3.875912 22 H 7.736788 6.311445 5.375922 3.910615 3.405516 23 H 6.568152 5.121364 4.674892 3.416547 2.147277 24 H 4.191504 2.794406 2.767841 2.164264 1.086149 25 H 2.695000 2.091295 1.089812 2.166705 3.458523 26 H 2.168542 1.090423 2.110810 2.783458 2.798640 27 H 1.090417 2.168836 3.339429 4.632225 5.123461 28 H 2.091203 2.694489 2.930175 4.242316 5.144086 29 H 4.004406 4.967966 5.266793 6.546988 7.447649 30 H 5.881006 7.100723 7.551103 8.907481 9.807685 16 17 18 19 20 16 C 0.000000 17 C 1.398384 0.000000 18 C 2.412586 1.395482 0.000000 19 C 2.781213 2.416396 1.393514 0.000000 20 H 3.868933 3.400102 2.151251 1.087722 0.000000 21 H 3.400808 2.157030 1.086895 2.150934 2.472142 22 H 2.160251 1.086595 2.158562 3.402841 4.299018 23 H 1.086993 2.157703 3.399159 3.868176 4.955896 24 H 2.143445 3.399697 3.874970 3.401369 4.302908 25 H 4.600777 4.831100 4.016490 2.625414 2.351371 26 H 4.142842 5.161252 5.159343 4.152774 4.637157 27 H 6.493595 7.329900 7.008905 5.757927 5.819114 28 H 6.434290 6.946375 6.317726 4.993727 4.767333 29 H 8.706468 9.168201 8.464388 7.160372 6.775832 30 H 11.105703 11.591329 10.854441 9.519656 9.059474 21 22 23 24 25 21 H 0.000000 22 H 2.490230 0.000000 23 H 4.301797 2.488636 0.000000 24 H 4.961829 4.294219 2.459513 0.000000 25 H 4.681596 5.896455 5.560831 3.826978 0.000000 26 H 6.174642 6.176295 4.615216 2.192150 3.060621 27 H 7.886292 8.389701 7.060219 4.660853 3.627419 28 H 7.020260 8.008836 7.208744 5.051634 2.589615 29 H 9.057599 10.205620 9.459805 7.312604 4.770783 30 H 11.414942 12.640310 11.840383 9.598838 7.023958 26 27 28 29 30 26 H 0.000000 27 H 2.477105 0.000000 28 H 3.626400 3.060414 0.000000 29 H 5.815037 4.635221 2.351239 0.000000 30 H 7.882701 6.173222 4.681355 2.472037 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2978955 0.1513876 0.1467565 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7823108057 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000053 0.000115 -0.000023 Rot= 1.000000 0.000000 0.000003 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.109634205 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002651 -0.000000586 -0.000000776 2 6 -0.000001274 -0.000004412 -0.000000814 3 6 0.000003664 0.000003326 -0.000000057 4 6 -0.000000743 0.000000315 0.000005302 5 6 0.000007153 0.000002808 -0.000005837 6 6 -0.000002782 -0.000003636 0.000001126 7 1 0.000002279 -0.000001565 0.000000276 8 1 -0.000000826 0.000000220 0.000001163 9 1 0.000000533 0.000000146 -0.000001902 10 6 0.001455075 -0.003415794 0.000466555 11 6 -0.001431265 0.006997765 -0.000889769 12 6 -0.001530639 -0.006990587 0.000747023 13 6 0.001505944 0.003409795 -0.000329059 14 6 -0.000003979 -0.000001207 -0.000001862 15 6 0.000000989 0.000001218 0.000005663 16 6 -0.000001730 0.000000426 -0.000004079 17 6 -0.000000147 0.000000110 0.000000254 18 6 -0.000002361 -0.000000275 -0.000000159 19 6 -0.000002128 0.000000382 0.000001944 20 1 -0.000001730 -0.000000934 0.000000351 21 1 -0.000002734 -0.000000551 0.000000537 22 1 -0.000002605 0.000000683 -0.000000286 23 1 -0.000000475 0.000002181 -0.000000411 24 1 -0.000000366 0.000001593 -0.000000835 25 1 -0.000000202 0.000001213 0.000001650 26 1 0.000001001 0.000000000 -0.000001551 27 1 -0.000000241 0.000002289 0.000001612 28 1 0.000001504 -0.000001946 0.000000807 29 1 0.000002501 -0.000001052 0.000000402 30 1 0.000002934 -0.000001927 0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006997765 RMS 0.001209150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003867966 RMS 0.000454672 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-08 DEPred=-4.72D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.78D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00168 0.00198 0.01385 0.01729 0.01810 Eigenvalues --- 0.01966 0.02019 0.02061 0.02085 0.02141 Eigenvalues --- 0.02150 0.02164 0.02179 0.02234 0.02336 Eigenvalues --- 0.02378 0.02483 0.02530 0.02574 0.02607 Eigenvalues --- 0.02658 0.02715 0.02767 0.02793 0.02867 Eigenvalues --- 0.02902 0.11708 0.11938 0.12185 0.12505 Eigenvalues --- 0.13010 0.13568 0.13778 0.14084 0.14638 Eigenvalues --- 0.15370 0.15605 0.15795 0.15817 0.15904 Eigenvalues --- 0.16013 0.17222 0.18969 0.20669 0.20859 Eigenvalues --- 0.21813 0.22147 0.22269 0.22443 0.23053 Eigenvalues --- 0.23714 0.24594 0.32757 0.33115 0.33713 Eigenvalues --- 0.34827 0.34842 0.35061 0.35087 0.35120 Eigenvalues --- 0.35145 0.35187 0.35197 0.35210 0.35226 Eigenvalues --- 0.35261 0.35326 0.35420 0.35504 0.36656 Eigenvalues --- 0.37935 0.41835 0.41969 0.42324 0.42802 Eigenvalues --- 0.44749 0.45627 0.46553 0.47785 0.48717 Eigenvalues --- 0.48855 0.58700 0.604211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.61412919D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08480 -0.08480 Iteration 1 RMS(Cart)= 0.00028624 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 0.00000 0.00000 0.00000 0.00000 2.63327 R2 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.65945 0.00000 0.00000 0.00000 -0.00001 2.65945 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66232 0.00000 0.00000 0.00000 0.00000 2.66232 R7 2.77056 0.00000 0.00000 0.00000 0.00000 2.77056 R8 2.62932 0.00000 0.00000 0.00000 0.00001 2.62932 R9 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R10 2.64266 0.00000 0.00000 -0.00001 -0.00001 2.64265 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R13 2.55173 -0.00001 -0.00001 -0.00001 -0.00001 2.55172 R14 2.05947 0.00000 0.00000 0.00000 0.00000 2.05948 R15 2.75861 0.00001 0.00001 0.00001 0.00002 2.75863 R16 2.06059 0.00000 0.00000 0.00000 -0.00001 2.06058 R17 2.55180 0.00000 0.00000 0.00000 -0.00001 2.55179 R18 2.06060 0.00000 0.00000 0.00000 -0.00001 2.06059 R19 2.77068 0.00000 0.00000 0.00000 0.00000 2.77068 R20 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R21 2.66234 0.00000 0.00000 0.00000 0.00000 2.66234 R22 2.65944 0.00000 0.00000 0.00000 0.00000 2.65944 R23 2.62922 0.00000 0.00000 -0.00001 -0.00001 2.62921 R24 2.05252 0.00000 0.00000 0.00000 0.00000 2.05253 R25 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63336 0.00000 0.00000 0.00000 0.00000 2.63336 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A2 2.09012 0.00000 0.00000 -0.00001 -0.00002 2.09011 A3 2.09724 0.00000 0.00000 0.00001 0.00002 2.09726 A4 2.11707 0.00000 0.00000 0.00001 0.00001 2.11707 A5 2.08940 0.00000 0.00000 -0.00001 -0.00001 2.08939 A6 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A7 2.05628 0.00000 0.00000 -0.00001 -0.00001 2.05627 A8 2.07434 0.00000 0.00000 0.00000 0.00001 2.07435 A9 2.15257 0.00000 0.00000 0.00000 0.00000 2.15257 A10 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A11 2.09042 0.00000 0.00001 0.00001 0.00002 2.09044 A12 2.08220 0.00000 0.00000 -0.00001 -0.00002 2.08218 A13 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A14 2.08712 0.00000 -0.00001 -0.00002 -0.00002 2.08710 A15 2.09381 0.00000 0.00000 0.00001 0.00001 2.09382 A16 2.08442 0.00000 0.00000 0.00000 -0.00001 2.08441 A17 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A18 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A19 2.22150 0.00000 0.00000 0.00001 0.00001 2.22151 A20 2.00961 0.00000 0.00000 0.00000 -0.00001 2.00961 A21 2.05192 0.00000 0.00001 -0.00001 0.00000 2.05191 A22 2.17517 0.00005 0.00001 -0.00001 0.00000 2.17517 A23 2.08263 0.00018 -0.00001 0.00003 0.00002 2.08265 A24 2.02048 -0.00005 0.00000 -0.00003 -0.00003 2.02046 A25 2.17549 0.00005 0.00000 0.00002 0.00002 2.17550 A26 2.02003 -0.00005 0.00002 -0.00004 -0.00002 2.02001 A27 2.08290 0.00017 -0.00002 0.00001 -0.00001 2.08289 A28 2.22158 0.00000 0.00000 0.00002 0.00002 2.22160 A29 2.05204 0.00000 0.00001 0.00000 0.00001 2.05204 A30 2.00943 0.00000 -0.00001 -0.00002 -0.00002 2.00941 A31 2.15213 0.00000 0.00001 0.00002 0.00003 2.15216 A32 2.07481 0.00000 -0.00001 -0.00001 -0.00002 2.07479 A33 2.05625 0.00000 0.00000 -0.00001 -0.00001 2.05624 A34 2.11067 0.00000 0.00000 0.00000 0.00000 2.11068 A35 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A36 2.08209 0.00000 0.00000 0.00000 0.00000 2.08208 A37 2.10209 0.00000 0.00000 0.00000 0.00000 2.10210 A38 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A39 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A40 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A41 2.09860 0.00000 0.00000 0.00000 -0.00001 2.09859 A42 2.10012 0.00000 0.00000 0.00000 0.00001 2.10013 A43 2.09591 0.00000 0.00000 0.00000 0.00000 2.09591 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A46 2.11692 0.00000 0.00000 0.00001 0.00001 2.11693 A47 2.07676 0.00000 0.00000 0.00000 -0.00001 2.07675 A48 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 D1 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D2 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D3 3.13934 0.00000 0.00000 0.00001 0.00001 3.13936 D4 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D5 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00402 D6 -3.13932 0.00000 0.00000 0.00001 0.00001 -3.13931 D7 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D8 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D9 0.01105 0.00000 0.00000 -0.00001 -0.00001 0.01104 D10 -3.13036 0.00000 -0.00001 -0.00001 -0.00002 -3.13038 D11 -3.13596 0.00000 0.00000 -0.00001 -0.00001 -3.13597 D12 0.00581 0.00000 -0.00001 -0.00001 -0.00002 0.00579 D13 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01263 D14 3.11468 0.00000 0.00000 0.00001 0.00001 3.11469 D15 3.12876 0.00000 0.00001 0.00001 0.00002 3.12878 D16 -0.02710 0.00000 0.00001 0.00001 0.00002 -0.02708 D17 2.96766 0.00000 0.00000 0.00016 0.00017 2.96783 D18 -0.15456 0.00000 0.00000 0.00013 0.00013 -0.15443 D19 -0.17374 0.00000 0.00000 0.00016 0.00016 -0.17358 D20 2.98722 0.00000 0.00000 0.00012 0.00012 2.98734 D21 0.00611 0.00000 0.00000 0.00000 0.00000 0.00612 D22 3.13977 0.00000 0.00000 0.00001 0.00001 3.13978 D23 -3.12128 0.00000 0.00000 0.00000 0.00000 -3.12127 D24 0.01238 0.00000 0.00000 0.00001 0.00001 0.01239 D25 0.00242 0.00000 0.00000 -0.00001 -0.00001 0.00241 D26 3.13772 0.00000 0.00000 -0.00001 -0.00001 3.13771 D27 -3.13120 0.00000 0.00000 -0.00002 -0.00002 -3.13122 D28 0.00410 0.00000 0.00000 -0.00002 -0.00002 0.00408 D29 -3.13413 -0.00098 -0.00001 0.00005 0.00004 -3.13409 D30 -0.10347 0.00098 0.00002 -0.00002 0.00000 -0.10347 D31 -0.01232 -0.00098 -0.00001 0.00009 0.00008 -0.01224 D32 3.01835 0.00098 0.00002 0.00002 0.00004 3.01838 D33 -0.81682 0.00387 0.00000 0.00000 0.00000 -0.81681 D34 2.43066 0.00197 0.00000 0.00010 0.00010 2.43075 D35 2.43215 0.00196 -0.00003 0.00007 0.00004 2.43219 D36 -0.60356 0.00006 -0.00003 0.00016 0.00014 -0.60343 D37 -3.13627 -0.00097 0.00003 0.00010 0.00013 -3.13614 D38 -0.01306 -0.00097 0.00003 0.00011 0.00015 -0.01292 D39 -0.10410 0.00098 0.00003 0.00000 0.00003 -0.10407 D40 3.01911 0.00098 0.00003 0.00001 0.00005 3.01915 D41 -0.16851 0.00000 0.00006 0.00016 0.00023 -0.16828 D42 2.97380 0.00000 0.00006 0.00017 0.00023 2.97402 D43 2.99109 0.00000 0.00006 0.00015 0.00021 2.99130 D44 -0.14979 0.00000 0.00005 0.00016 0.00021 -0.14958 D45 3.12941 0.00000 0.00001 0.00000 0.00001 3.12941 D46 -0.02645 0.00000 0.00001 0.00002 0.00003 -0.02642 D47 -0.01289 0.00000 0.00001 -0.00001 0.00001 -0.01288 D48 3.11444 0.00000 0.00001 0.00001 0.00003 3.11447 D49 -3.13121 0.00000 0.00000 -0.00001 -0.00001 -3.13121 D50 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D51 0.01106 0.00000 -0.00001 0.00000 -0.00001 0.01105 D52 -3.13541 0.00000 -0.00001 0.00001 0.00000 -3.13541 D53 0.00647 0.00000 -0.00001 0.00001 0.00000 0.00647 D54 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D55 -3.12093 0.00000 -0.00001 -0.00001 -0.00002 -3.12095 D56 0.01268 0.00000 0.00000 -0.00002 -0.00002 0.01266 D57 0.00220 0.00000 0.00000 -0.00001 0.00000 0.00220 D58 3.13743 0.00000 0.00001 0.00000 0.00001 3.13744 D59 -3.13137 0.00000 -0.00001 0.00000 0.00000 -3.13138 D60 0.00386 0.00000 0.00000 0.00001 0.00001 0.00387 D61 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D62 3.13672 0.00000 0.00001 0.00000 0.00000 3.13673 D63 -3.13928 0.00000 0.00000 0.00000 -0.00001 -3.13928 D64 0.00150 0.00000 0.00000 -0.00001 -0.00001 0.00149 D65 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D66 -3.13942 0.00000 0.00000 0.00000 -0.00001 -3.13943 D67 3.13967 0.00000 -0.00001 0.00001 0.00000 3.13967 D68 0.00299 0.00000 0.00000 0.00000 0.00000 0.00298 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.387653D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4073 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4661 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3503 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4598 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0904 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3504 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0904 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4662 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4088 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4073 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0818 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7552 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.163 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2989 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7138 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.816 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8509 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3331 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9218 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7722 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.301 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4491 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5831 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9663 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4285 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3336 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2369 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2827 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1424 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.5661 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.6279 -DE/DX = 0.0001 ! ! A23 A(10,11,27) 119.3261 -DE/DX = 0.0002 ! ! A24 A(12,11,27) 115.7651 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 124.6462 -DE/DX = 0.0001 ! ! A26 A(11,12,26) 115.7393 -DE/DX = -0.0001 ! ! A27 A(13,12,26) 119.3415 -DE/DX = 0.0002 ! ! A28 A(12,13,14) 127.2873 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.573 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.1321 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3078 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8778 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.8144 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9326 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7677 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2947 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4411 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5874 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9699 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4304 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2407 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3279 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0867 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1599 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7534 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.2908 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9895 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.719 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1644 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8516 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8711 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1839 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2308 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8699 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7336 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0945 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6332 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.3563 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6774 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.3331 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7242 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4582 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.2648 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.5528 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.0346 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.8557 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.9543 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.1553 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3503 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8953 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8359 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7091 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1386 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7781 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4046 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2348 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.5726 -DE/DX = -0.001 ! ! D30 D(3,10,11,27) -5.9282 -DE/DX = 0.001 ! ! D31 D(28,10,11,12) -0.7058 -DE/DX = -0.001 ! ! D32 D(28,10,11,27) 172.9386 -DE/DX = 0.001 ! ! D33 D(10,11,12,13) -46.8001 -DE/DX = 0.0039 ! ! D34 D(10,11,12,26) 139.2664 -DE/DX = 0.002 ! ! D35 D(27,11,12,13) 139.3519 -DE/DX = 0.002 ! ! D36 D(27,11,12,26) -34.5816 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) -179.6948 -DE/DX = -0.001 ! ! D38 D(11,12,13,25) -0.7485 -DE/DX = -0.001 ! ! D39 D(26,12,13,14) -5.9643 -DE/DX = 0.001 ! ! D40 D(26,12,13,25) 172.982 -DE/DX = 0.001 ! ! D41 D(12,13,14,15) -9.6548 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.3859 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.3768 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.5824 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3017 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.5153 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7386 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4444 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4049 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3155 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6336 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.646 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.371 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9132 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8159 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7264 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.126 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7616 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4144 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2212 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.232 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7211 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8673 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0858 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1571 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8755 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8896 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01432440 RMS(Int)= 0.00369353 Iteration 2 RMS(Cart)= 0.00014144 RMS(Int)= 0.00369314 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369314 Iteration 1 RMS(Cart)= 0.00723079 RMS(Int)= 0.00187626 Iteration 2 RMS(Cart)= 0.00366261 RMS(Int)= 0.00209773 Iteration 3 RMS(Cart)= 0.00185851 RMS(Int)= 0.00234988 Iteration 4 RMS(Cart)= 0.00094389 RMS(Int)= 0.00250322 Iteration 5 RMS(Cart)= 0.00047959 RMS(Int)= 0.00258638 Iteration 6 RMS(Cart)= 0.00024373 RMS(Int)= 0.00262985 Iteration 7 RMS(Cart)= 0.00012388 RMS(Int)= 0.00265224 Iteration 8 RMS(Cart)= 0.00006297 RMS(Int)= 0.00266370 Iteration 9 RMS(Cart)= 0.00003201 RMS(Int)= 0.00266954 Iteration 10 RMS(Cart)= 0.00001627 RMS(Int)= 0.00267251 Iteration 11 RMS(Cart)= 0.00000827 RMS(Int)= 0.00267403 Iteration 12 RMS(Cart)= 0.00000420 RMS(Int)= 0.00267480 Iteration 13 RMS(Cart)= 0.00000214 RMS(Int)= 0.00267519 Iteration 14 RMS(Cart)= 0.00000109 RMS(Int)= 0.00267539 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.00267549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.635327 0.633010 0.137348 2 6 0 2.466149 0.714287 1.518119 3 6 0 1.358350 0.124501 2.154949 4 6 0 0.428691 -0.565209 1.351879 5 6 0 0.595772 -0.645232 -0.027113 6 6 0 1.698773 -0.045776 -0.643324 7 1 0 1.827760 -0.113489 -1.720107 8 1 0 -0.134012 -1.184431 -0.625675 9 1 0 -0.424763 -1.053868 1.813207 10 6 0 1.226115 0.255066 3.609243 11 6 0 0.157190 -0.073396 4.366151 12 6 0 0.091020 0.072024 5.817200 13 6 0 1.084931 -0.259981 6.668910 14 6 0 1.084787 -0.127314 8.129075 15 6 0 0.085587 0.563092 8.843120 16 6 0 0.126677 0.646211 10.231349 17 6 0 1.169929 0.049513 10.946279 18 6 0 2.174117 -0.629809 10.255226 19 6 0 2.130920 -0.714420 8.864953 20 1 0 2.915709 -1.247126 8.332500 21 1 0 2.992942 -1.094086 10.798691 22 1 0 1.200856 0.119743 12.030162 23 1 0 -0.654999 1.185669 10.760083 24 1 0 -0.722828 1.049858 8.305264 25 1 0 1.990959 -0.691042 6.243431 26 1 0 -0.865700 0.411502 6.215275 27 1 0 -0.760542 -0.408196 3.881706 28 1 0 2.091027 0.682349 4.116318 29 1 0 3.198584 1.246947 2.120602 30 1 0 3.499353 1.099602 -0.328621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393468 0.000000 3 C 2.441303 1.407344 0.000000 4 C 2.789275 2.411634 1.408860 0.000000 5 C 2.412620 2.781069 2.436270 1.391381 0.000000 6 C 1.395468 2.416277 2.824042 2.421519 1.398454 7 H 2.158603 3.402772 3.910632 3.405664 2.160272 8 H 3.399195 3.868051 3.416477 2.147276 1.087012 9 H 3.875333 3.401590 2.164447 1.086276 2.143654 10 C 3.766002 2.474140 1.466119 2.530697 3.798810 11 C 4.952065 3.750070 2.524156 3.066174 4.451979 12 C 6.248914 4.953367 3.875689 4.523182 5.909757 13 C 6.772183 5.421034 4.538549 5.366063 6.724910 14 C 8.176183 6.805968 5.985686 6.822947 8.187233 15 C 9.071743 7.703608 6.822311 7.583500 8.966681 16 C 10.401074 9.022092 8.186418 8.966812 10.350068 17 C 10.923408 9.540038 8.793669 9.642605 11.010344 18 C 10.206806 8.844712 8.176121 9.073052 10.402784 19 C 8.845399 7.491966 6.806233 7.704941 9.023874 20 H 8.412730 7.105282 6.516814 7.441729 8.696408 21 H 10.806248 9.469781 8.880942 9.802926 11.097114 22 H 11.990003 10.604598 9.876470 10.728053 12.096660 23 H 11.134369 9.766149 8.901011 9.630901 11.012731 24 H 8.841143 7.506499 6.558503 7.230767 8.604682 25 H 6.281128 4.952709 4.216751 5.136515 6.424046 26 H 7.017652 5.766816 4.638428 5.126600 6.497691 27 H 5.161032 4.154281 2.784809 2.799813 4.144230 28 H 4.016329 2.625334 2.166790 3.458595 4.600683 29 H 2.151156 1.087738 2.155812 3.398110 3.868805 30 H 1.086912 2.150913 3.420940 3.876163 3.400902 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 2.157764 2.488623 0.000000 9 H 3.400029 4.294471 2.459620 0.000000 10 C 4.289317 5.375852 4.675108 2.768475 0.000000 11 C 5.241381 6.311494 5.122258 2.795982 1.350333 12 C 6.658612 7.737033 6.568102 4.191137 2.489381 13 C 7.341079 8.423115 7.453281 5.146580 3.105924 14 C 8.794238 9.877176 8.902170 6.559531 4.538179 15 C 9.641872 10.727288 9.631207 7.231507 5.365552 16 C 11.009488 12.095790 11.013364 8.605781 6.724139 17 C 11.602054 12.684505 11.710381 9.336675 7.340130 18 C 10.924534 11.991462 11.136835 8.843172 6.771322 19 C 9.541550 10.606438 9.768462 7.508253 5.420430 20 H 9.137263 10.174658 9.463278 7.327843 5.236454 21 H 11.562592 12.611088 11.844921 9.613598 7.525294 22 H 12.684343 13.766529 12.792692 10.411828 8.422044 23 H 11.708732 12.790898 11.641491 9.225787 7.452458 24 H 9.334977 10.409945 9.224989 6.830909 5.146133 25 H 6.923087 7.986122 7.207187 5.059075 2.901560 26 H 7.336620 8.396466 7.062646 4.660465 3.345379 27 H 5.162894 6.177902 4.616446 2.192791 2.112099 28 H 4.830965 5.896315 5.560770 3.827267 1.089848 29 H 3.399978 4.298952 4.955788 4.303125 2.662803 30 H 2.157085 2.490391 4.301905 4.962211 4.624676 11 12 13 14 15 11 C 0.000000 12 C 1.459818 0.000000 13 C 2.489622 1.350369 0.000000 14 C 3.875945 2.524297 1.466180 0.000000 15 C 4.522554 3.065513 2.530480 1.408872 0.000000 16 C 5.909257 4.451480 3.798737 2.436364 1.391322 17 C 6.658742 5.241374 4.289394 2.824032 2.421331 18 C 6.249704 4.952569 3.766267 2.441241 2.789089 19 C 4.954366 3.750798 2.474513 1.407339 2.411618 20 H 4.971820 4.005715 2.663406 2.155837 3.398119 21 H 7.103582 5.881855 4.625077 3.420900 3.875979 22 H 7.737158 6.311490 5.375933 3.910625 3.405528 23 H 6.567136 5.121411 4.674929 3.416575 2.147282 24 H 4.189600 2.794454 2.767910 2.164312 1.086170 25 H 2.695993 2.091342 1.089832 2.166701 3.458566 26 H 2.168107 1.090423 2.112258 2.785203 2.798839 27 H 1.090417 2.168388 3.346079 4.639427 5.125911 28 H 2.091242 2.695464 2.901024 4.215482 5.136016 29 H 4.004482 4.970135 5.236934 6.516018 7.439803 30 H 5.881060 7.102378 7.526177 8.880770 9.801146 16 17 18 19 20 16 C 0.000000 17 C 1.398410 0.000000 18 C 2.412636 1.395502 0.000000 19 C 2.781249 2.416405 1.393515 0.000000 20 H 3.868986 3.400127 2.151259 1.087739 0.000000 21 H 3.400881 2.157076 1.086914 2.150947 2.472142 22 H 2.160268 1.086596 2.158579 3.402850 4.299041 23 H 1.087011 2.157750 3.399227 3.868229 4.955967 24 H 2.143453 3.399733 3.875039 3.401441 4.303002 25 H 4.600792 4.831076 4.016441 2.625360 2.351298 26 H 4.143519 5.163064 5.161979 4.155505 4.640338 27 H 6.497453 7.337875 7.020192 5.769495 5.833368 28 H 6.422894 6.920785 6.278125 4.949958 4.709475 29 H 8.693775 9.134652 8.410937 7.104446 6.699858 30 H 11.094750 11.560808 10.805782 9.470221 8.992374 21 22 23 24 25 21 H 0.000000 22 H 2.490276 0.000000 23 H 4.301889 2.488673 0.000000 24 H 4.961918 4.294245 2.459509 0.000000 25 H 4.681540 5.896431 5.560871 3.827079 0.000000 26 H 6.177672 6.178081 4.615086 2.189970 3.062172 27 H 7.899606 8.397805 7.061418 4.657812 3.637101 28 H 6.973040 7.983599 7.206497 5.059655 2.533934 29 H 8.990660 10.171573 9.460153 7.325733 4.712948 30 H 11.352788 12.608835 11.841681 9.611101 6.976641 26 27 28 29 30 26 H 0.000000 27 H 2.475582 0.000000 28 H 3.636098 3.061989 0.000000 29 H 5.829470 4.638499 2.351242 0.000000 30 H 7.896185 6.176327 4.681343 2.472016 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2842898 0.1520334 0.1469773 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1195068390 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001227 -0.002468 -0.000062 Rot= 1.000000 0.000130 0.000000 0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110064628 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017305 -0.000015693 0.000017212 2 6 0.000023773 0.000002246 -0.000041958 3 6 -0.000047173 0.000122300 0.000180108 4 6 -0.000007449 -0.000027911 -0.000032062 5 6 0.000007706 0.000001672 0.000017027 6 6 -0.000006441 -0.000007215 -0.000002870 7 1 0.000000183 0.000000978 0.000002868 8 1 0.000009641 0.000006783 0.000006854 9 1 0.000007530 0.000027621 -0.000026629 10 6 0.001197098 -0.002962852 0.000052116 11 6 -0.001039987 0.004434597 0.000035547 12 6 -0.001033025 -0.004431864 -0.000139008 13 6 0.001202720 0.002961485 0.000051188 14 6 -0.000045009 -0.000110633 -0.000178628 15 6 -0.000011630 0.000024094 0.000032512 16 6 -0.000003303 -0.000000964 -0.000019596 17 6 0.000006572 -0.000008670 -0.000002257 18 6 0.000011543 0.000020563 -0.000012496 19 6 0.000021621 -0.000002346 0.000048174 20 1 -0.000016122 -0.000003600 0.000005665 21 1 -0.000015224 0.000004894 -0.000004919 22 1 -0.000003024 -0.000001950 -0.000001686 23 1 0.000008193 -0.000005477 -0.000005031 24 1 0.000010421 -0.000023160 0.000023294 25 1 -0.000092858 -0.000179402 0.000083037 26 1 -0.000064135 -0.000688524 0.000144268 27 1 -0.000043754 0.000691480 -0.000150348 28 1 -0.000070868 0.000178539 -0.000080669 29 1 -0.000014243 0.000002053 -0.000007358 30 1 -0.000010061 -0.000009043 0.000005645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004434597 RMS 0.000837418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002870100 RMS 0.000349133 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00168 0.00198 0.01386 0.01729 0.01810 Eigenvalues --- 0.01966 0.02019 0.02061 0.02085 0.02140 Eigenvalues --- 0.02149 0.02163 0.02178 0.02234 0.02335 Eigenvalues --- 0.02378 0.02482 0.02530 0.02574 0.02607 Eigenvalues --- 0.02657 0.02714 0.02765 0.02793 0.02865 Eigenvalues --- 0.02902 0.11703 0.11938 0.12185 0.12511 Eigenvalues --- 0.13010 0.13570 0.13777 0.14085 0.14638 Eigenvalues --- 0.15370 0.15605 0.15795 0.15819 0.15904 Eigenvalues --- 0.16013 0.17222 0.18970 0.20670 0.20859 Eigenvalues --- 0.21813 0.22147 0.22269 0.22443 0.23053 Eigenvalues --- 0.23714 0.24594 0.32758 0.33119 0.33714 Eigenvalues --- 0.34827 0.34842 0.35061 0.35087 0.35120 Eigenvalues --- 0.35145 0.35187 0.35197 0.35210 0.35226 Eigenvalues --- 0.35260 0.35326 0.35420 0.35506 0.36657 Eigenvalues --- 0.37936 0.41835 0.41969 0.42324 0.42802 Eigenvalues --- 0.44749 0.45627 0.46553 0.47785 0.48717 Eigenvalues --- 0.48855 0.58700 0.604221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.37260368D-05 EMin= 1.67770417D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01203714 RMS(Int)= 0.00004682 Iteration 2 RMS(Cart)= 0.00014666 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001185 Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 -0.00002 0.00000 -0.00011 -0.00011 2.63316 R2 2.63705 -0.00001 0.00000 0.00002 0.00002 2.63707 R3 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05393 R4 2.65950 0.00002 0.00000 0.00025 0.00025 2.65975 R5 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05549 R6 2.66236 0.00003 0.00000 0.00023 0.00023 2.66259 R7 2.77056 -0.00013 0.00000 -0.00091 -0.00091 2.76965 R8 2.62933 -0.00002 0.00000 -0.00012 -0.00012 2.62921 R9 2.05276 -0.00003 0.00000 -0.00008 -0.00008 2.05268 R10 2.64270 -0.00002 0.00000 0.00000 0.00000 2.64269 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05336 0.00000 0.00000 -0.00002 -0.00002 2.05335 R13 2.55176 0.00016 0.00000 0.00100 0.00100 2.55276 R14 2.05951 -0.00002 0.00000 -0.00002 -0.00002 2.05949 R15 2.75866 -0.00022 0.00000 -0.00225 -0.00225 2.75640 R16 2.06059 -0.00011 0.00000 -0.00037 -0.00037 2.06022 R17 2.55183 0.00016 0.00000 0.00096 0.00096 2.55278 R18 2.06060 -0.00011 0.00000 -0.00036 -0.00036 2.06024 R19 2.77068 -0.00012 0.00000 -0.00091 -0.00091 2.76977 R20 2.05948 -0.00004 0.00000 -0.00005 -0.00005 2.05943 R21 2.66238 0.00002 0.00000 0.00021 0.00021 2.66259 R22 2.65949 0.00003 0.00000 0.00024 0.00024 2.65973 R23 2.62922 -0.00002 0.00000 -0.00008 -0.00008 2.62914 R24 2.05256 -0.00003 0.00000 -0.00009 -0.00009 2.05247 R25 2.64261 -0.00001 0.00000 0.00001 0.00001 2.64263 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63712 -0.00002 0.00000 -0.00002 -0.00002 2.63709 R28 2.05337 0.00000 0.00000 -0.00001 -0.00001 2.05336 R29 2.63336 -0.00003 0.00000 -0.00011 -0.00011 2.63326 R30 2.05397 -0.00001 0.00000 -0.00004 -0.00004 2.05393 R31 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.09581 0.00000 0.00000 0.00006 0.00006 2.09587 A2 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A3 2.09727 0.00000 0.00000 -0.00007 -0.00007 2.09720 A4 2.11707 0.00001 0.00000 0.00011 0.00011 2.11718 A5 2.08938 0.00000 0.00000 -0.00002 -0.00002 2.08936 A6 2.07673 -0.00001 0.00000 -0.00010 -0.00010 2.07663 A7 2.05629 -0.00003 0.00000 -0.00027 -0.00027 2.05601 A8 2.07434 0.00001 0.00000 0.00008 0.00008 2.07442 A9 2.15256 0.00003 0.00000 0.00019 0.00019 2.15275 A10 2.11047 0.00001 0.00000 0.00011 0.00011 2.11058 A11 2.09045 0.00001 0.00000 0.00002 0.00002 2.09048 A12 2.08217 -0.00002 0.00000 -0.00013 -0.00013 2.08204 A13 2.10223 0.00001 0.00000 0.00007 0.00007 2.10231 A14 2.08709 -0.00001 0.00000 -0.00002 -0.00002 2.08707 A15 2.09384 -0.00001 0.00000 -0.00006 -0.00006 2.09378 A16 2.08443 -0.00001 0.00000 -0.00008 -0.00008 2.08435 A17 2.10021 0.00000 0.00000 0.00005 0.00005 2.10025 A18 2.09853 0.00000 0.00000 0.00004 0.00004 2.09857 A19 2.22150 0.00002 0.00000 -0.00023 -0.00024 2.22127 A20 2.00960 -0.00006 0.00000 -0.00047 -0.00047 2.00913 A21 2.05193 0.00004 0.00000 0.00067 0.00067 2.05260 A22 2.17586 0.00022 0.00000 0.00207 0.00202 2.17788 A23 2.08506 -0.00017 0.00000 -0.00316 -0.00321 2.08185 A24 2.01977 0.00002 0.00000 -0.00021 -0.00027 2.01950 A25 2.17618 0.00021 0.00000 0.00167 0.00161 2.17780 A26 2.01934 0.00003 0.00000 -0.00004 -0.00010 2.01924 A27 2.08526 -0.00017 0.00000 -0.00293 -0.00298 2.08228 A28 2.22159 0.00006 0.00000 0.00021 0.00021 2.22180 A29 2.05206 0.00002 0.00000 0.00045 0.00045 2.05252 A30 2.00940 -0.00009 0.00000 -0.00070 -0.00070 2.00870 A31 2.15215 0.00006 0.00000 0.00043 0.00043 2.15257 A32 2.07478 -0.00002 0.00000 -0.00016 -0.00016 2.07462 A33 2.05626 -0.00003 0.00000 -0.00026 -0.00026 2.05599 A34 2.11067 0.00000 0.00000 0.00007 0.00007 2.11074 A35 2.09036 0.00001 0.00000 0.00011 0.00011 2.09047 A36 2.08207 -0.00001 0.00000 -0.00018 -0.00018 2.08189 A37 2.10209 0.00001 0.00000 0.00009 0.00009 2.10218 A38 2.08718 0.00000 0.00000 -0.00008 -0.00008 2.08711 A39 2.09388 -0.00001 0.00000 -0.00001 -0.00001 2.09387 A40 2.08447 0.00000 0.00000 -0.00008 -0.00008 2.08439 A41 2.09858 0.00000 0.00000 0.00006 0.00006 2.09865 A42 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A43 2.09590 0.00000 0.00000 0.00004 0.00004 2.09593 A44 2.09721 0.00000 0.00000 -0.00001 -0.00001 2.09720 A45 2.09008 0.00000 0.00000 -0.00003 -0.00003 2.09006 A46 2.11692 0.00002 0.00000 0.00014 0.00014 2.11707 A47 2.07677 -0.00001 0.00000 -0.00009 -0.00009 2.07668 A48 2.08948 -0.00001 0.00000 -0.00005 -0.00005 2.08943 D1 -0.00287 0.00001 0.00000 0.00013 0.00013 -0.00274 D2 -3.13900 0.00000 0.00000 0.00006 0.00006 -3.13894 D3 3.13936 0.00000 0.00000 0.00006 0.00006 3.13941 D4 0.00322 0.00000 0.00000 -0.00001 -0.00001 0.00321 D5 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D6 -3.13931 0.00000 0.00000 -0.00003 -0.00003 -3.13934 D7 3.13694 0.00000 0.00000 0.00008 0.00008 3.13702 D8 0.00165 0.00000 0.00000 0.00004 0.00004 0.00169 D9 0.01104 -0.00001 0.00000 -0.00013 -0.00013 0.01091 D10 -3.13038 -0.00002 0.00000 -0.00067 -0.00067 -3.13105 D11 -3.13597 0.00000 0.00000 -0.00006 -0.00006 -3.13604 D12 0.00579 -0.00002 0.00000 -0.00060 -0.00060 0.00519 D13 -0.01263 0.00000 0.00000 0.00001 0.00001 -0.01263 D14 3.11469 0.00001 0.00000 0.00012 0.00012 3.11480 D15 3.12878 0.00002 0.00000 0.00057 0.00057 3.12935 D16 -0.02708 0.00002 0.00000 0.00068 0.00068 -0.02641 D17 2.96783 -0.00004 0.00000 0.00051 0.00051 2.96834 D18 -0.15443 0.00008 0.00000 0.00286 0.00286 -0.15157 D19 -0.17358 -0.00005 0.00000 -0.00006 -0.00006 -0.17364 D20 2.98734 0.00007 0.00000 0.00229 0.00229 2.98964 D21 0.00612 0.00000 0.00000 0.00013 0.00013 0.00625 D22 3.13978 0.00000 0.00000 0.00001 0.00001 3.13979 D23 -3.12127 0.00000 0.00000 0.00002 0.00002 -3.12125 D24 0.01239 0.00000 0.00000 -0.00010 -0.00010 0.01229 D25 0.00241 0.00000 0.00000 -0.00013 -0.00013 0.00227 D26 3.13771 0.00000 0.00000 -0.00010 -0.00010 3.13761 D27 -3.13122 0.00000 0.00000 -0.00002 -0.00002 -3.13124 D28 0.00408 0.00000 0.00000 0.00002 0.00002 0.00410 D29 3.13319 -0.00057 0.00000 0.00818 0.00817 3.14136 D30 -0.08756 0.00060 0.00000 -0.01240 -0.01238 -0.09995 D31 -0.02814 -0.00070 0.00000 0.00577 0.00575 -0.02239 D32 3.03429 0.00048 0.00000 -0.01481 -0.01480 3.01949 D33 -0.75398 0.00287 0.00000 0.00000 0.00000 -0.75398 D34 2.46268 0.00176 0.00000 0.02043 0.02043 2.48312 D35 2.46411 0.00174 0.00000 0.02001 0.02002 2.48413 D36 -0.60241 0.00063 0.00000 0.04044 0.04045 -0.56195 D37 3.13114 -0.00055 0.00000 0.00930 0.00929 3.14043 D38 -0.02882 -0.00069 0.00000 0.00677 0.00676 -0.02206 D39 -0.08816 0.00061 0.00000 -0.01172 -0.01170 -0.09987 D40 3.03506 0.00048 0.00000 -0.01425 -0.01424 3.02082 D41 -0.16828 -0.00005 0.00000 0.00432 0.00432 -0.16396 D42 2.97402 -0.00004 0.00000 0.00430 0.00430 2.97833 D43 2.99130 0.00008 0.00000 0.00679 0.00679 2.99809 D44 -0.14958 0.00009 0.00000 0.00677 0.00677 -0.14281 D45 3.12941 0.00001 0.00000 0.00004 0.00004 3.12945 D46 -0.02642 0.00002 0.00000 0.00043 0.00043 -0.02600 D47 -0.01288 0.00000 0.00000 0.00006 0.00006 -0.01283 D48 3.11447 0.00001 0.00000 0.00044 0.00044 3.11491 D49 -3.13121 -0.00001 0.00000 -0.00024 -0.00024 -3.13146 D50 0.00551 -0.00001 0.00000 -0.00014 -0.00014 0.00537 D51 0.01105 -0.00001 0.00000 -0.00026 -0.00026 0.01079 D52 -3.13541 0.00000 0.00000 -0.00016 -0.00016 -3.13557 D53 0.00647 0.00000 0.00000 0.00013 0.00013 0.00660 D54 3.14008 0.00000 0.00000 0.00026 0.00026 3.14033 D55 -3.12095 0.00000 0.00000 -0.00025 -0.00025 -3.12120 D56 0.01266 0.00000 0.00000 -0.00013 -0.00013 0.01253 D57 0.00220 0.00000 0.00000 -0.00012 -0.00012 0.00208 D58 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13742 D59 -3.13138 0.00000 0.00000 -0.00025 -0.00025 -3.13162 D60 0.00387 0.00000 0.00000 -0.00014 -0.00014 0.00372 D61 -0.00405 0.00000 0.00000 -0.00008 -0.00008 -0.00413 D62 3.13673 0.00000 0.00000 0.00018 0.00018 3.13691 D63 -3.13928 -0.00001 0.00000 -0.00018 -0.00018 -3.13947 D64 0.00149 0.00000 0.00000 0.00008 0.00008 0.00156 D65 -0.00274 0.00001 0.00000 0.00027 0.00027 -0.00247 D66 -3.13943 0.00001 0.00000 0.00017 0.00017 -3.13926 D67 3.13967 0.00000 0.00000 0.00001 0.00001 3.13968 D68 0.00298 0.00000 0.00000 -0.00009 -0.00009 0.00289 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.036803 0.001800 NO RMS Displacement 0.011957 0.001200 NO Predicted change in Energy=-2.705447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.635338 0.625121 0.131080 2 6 0 2.471516 0.705295 1.512501 3 6 0 1.361850 0.122091 2.152426 4 6 0 0.424648 -0.559765 1.351208 5 6 0 0.586368 -0.638507 -0.028434 6 6 0 1.691396 -0.045787 -0.647518 7 1 0 1.816181 -0.112587 -1.724845 8 1 0 -0.149217 -1.171564 -0.625360 9 1 0 -0.430633 -1.043251 1.814498 10 6 0 1.236083 0.250432 3.607007 11 6 0 0.167307 -0.072698 4.367357 12 6 0 0.101128 0.077884 5.816679 13 6 0 1.093373 -0.252397 6.671797 14 6 0 1.087126 -0.123796 8.131831 15 6 0 0.079903 0.556115 8.844890 16 6 0 0.115999 0.635541 10.233432 17 6 0 1.162070 0.045752 10.949990 18 6 0 2.174092 -0.623057 10.260137 19 6 0 2.135844 -0.704224 8.869569 20 1 0 2.926703 -1.228887 8.338144 21 1 0 2.995072 -1.082018 10.804826 22 1 0 1.189035 0.113115 12.034155 23 1 0 -0.671985 1.166656 10.761215 24 1 0 -0.731161 1.037346 8.306140 25 1 0 2.002103 -0.680824 6.249501 26 1 0 -0.860856 0.401377 6.214861 27 1 0 -0.756370 -0.388721 3.882040 28 1 0 2.105110 0.673034 4.110932 29 1 0 3.209713 1.231860 2.113275 30 1 0 3.500941 1.086467 -0.337135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393409 0.000000 3 C 2.441444 1.407477 0.000000 4 C 2.789232 2.411651 1.408981 0.000000 5 C 2.412566 2.781019 2.436398 1.391318 0.000000 6 C 1.395478 2.416276 2.824265 2.421514 1.398452 7 H 2.158631 3.402764 3.910847 3.405647 2.160287 8 H 3.399121 3.867983 3.416572 2.147194 1.086994 9 H 3.875247 3.401630 2.164536 1.086233 2.143481 10 C 3.765684 2.473894 1.465638 2.530510 3.798523 11 C 4.952188 3.750314 2.524043 3.066042 4.451823 12 C 6.248817 4.953618 3.875322 4.522355 5.908809 13 C 6.777069 5.425384 4.542800 5.371251 6.730470 14 C 8.183510 6.813182 5.990760 6.826843 8.191801 15 C 9.081050 7.714013 6.827945 7.584148 8.967692 16 C 10.411757 9.033713 8.192584 8.967605 10.351345 17 C 10.934120 9.550699 8.800163 9.646090 11.014783 18 C 10.216089 8.852916 8.182295 9.079294 10.410370 19 C 8.853126 7.498392 6.811892 7.711992 9.032146 20 H 8.418915 7.108985 6.522041 7.451529 8.707775 21 H 10.815386 9.477125 8.887143 9.810745 11.106668 22 H 12.001547 10.616056 9.883244 10.731375 12.101000 23 H 11.145915 9.779222 8.907236 9.629713 11.011748 24 H 8.850697 7.518041 6.564037 7.228952 8.602877 25 H 6.288207 4.957907 4.223816 5.147455 6.435726 26 H 7.020385 5.771417 4.639159 5.121663 6.492653 27 H 5.157640 4.151004 2.781969 2.798066 4.142119 28 H 4.015303 2.624336 2.166037 3.458298 4.600116 29 H 2.151078 1.087720 2.155856 3.398125 3.868737 30 H 1.086893 2.150851 3.421059 3.876101 3.400819 6 7 8 9 10 6 C 0.000000 7 H 1.086585 0.000000 8 H 2.157712 2.488592 0.000000 9 H 3.399921 4.294329 2.459384 0.000000 10 C 4.289061 5.375588 4.674833 2.768510 0.000000 11 C 5.241425 6.311521 5.122003 2.795817 1.350862 12 C 6.658084 7.736425 6.566861 4.190127 2.490089 13 C 7.346611 8.428855 7.459048 5.151834 3.109041 14 C 8.800465 9.883607 8.905883 6.561835 4.542715 15 C 9.647020 10.732246 9.629278 7.228072 5.372672 16 C 11.015496 12.101682 11.011328 8.602069 6.731449 17 C 11.609942 12.692690 11.712816 9.337014 7.346207 18 C 10.933580 12.001186 11.144176 8.848162 6.775468 19 C 9.550184 10.615735 9.777198 7.515036 5.423605 20 H 9.147012 10.185437 9.476760 7.339218 5.237388 21 H 11.572792 12.622291 11.855114 9.620964 7.528483 22 H 12.692614 13.775135 12.794712 10.411623 8.428398 23 H 11.713872 12.795669 11.635921 9.218768 7.460756 24 H 9.338627 10.413067 9.218983 6.823534 5.154719 25 H 6.933158 7.996727 7.220299 5.071371 2.904616 26 H 7.335270 8.394618 7.054729 4.651369 3.349752 27 H 5.160044 6.175065 4.614991 2.192999 2.110457 28 H 4.830187 5.895504 5.560305 3.827432 1.089835 29 H 3.399948 4.298910 4.955702 4.303199 2.662640 30 H 2.157033 2.490358 4.301794 4.962106 4.624369 11 12 13 14 15 11 C 0.000000 12 C 1.458626 0.000000 13 C 2.490047 1.350874 0.000000 14 C 3.875557 2.524439 1.465700 0.000000 15 C 4.522316 3.065814 2.530443 1.408982 0.000000 16 C 5.908898 4.451844 3.798545 2.436475 1.391281 17 C 6.658426 5.241900 4.289120 2.824250 2.421364 18 C 6.249395 4.953061 3.765837 2.441402 2.789085 19 C 4.954178 3.751253 2.474085 1.407467 2.411629 20 H 4.971739 4.006159 2.662958 2.155884 3.398130 21 H 7.103238 5.882337 4.624571 3.421016 3.875956 22 H 7.736811 6.312035 5.375652 3.910837 3.405559 23 H 6.566722 5.121676 4.674778 3.416637 2.147185 24 H 4.189685 2.794761 2.768291 2.164440 1.086121 25 H 2.697918 2.092052 1.089805 2.165786 3.458455 26 H 2.166826 1.090233 2.110739 2.783023 2.797503 27 H 1.090221 2.166991 3.350056 4.639977 5.120736 28 H 2.092116 2.698096 2.904835 4.223607 5.150290 29 H 4.004871 4.970932 5.240423 6.524277 7.454326 30 H 5.881243 7.102492 7.530874 8.889016 9.812968 16 17 18 19 20 16 C 0.000000 17 C 1.398417 0.000000 18 C 2.412577 1.395489 0.000000 19 C 2.781162 2.416371 1.393459 0.000000 20 H 3.868884 3.400055 2.151164 1.087724 0.000000 21 H 3.400817 2.157042 1.086894 2.150865 2.471996 22 H 2.160310 1.086590 2.158571 3.402806 4.298948 23 H 1.086995 2.157735 3.399163 3.868129 4.955851 24 H 2.143264 3.399636 3.874988 3.401504 4.303116 25 H 4.600208 4.829924 4.014738 2.623584 2.348976 26 H 4.142221 5.161409 5.159906 4.153316 4.638070 27 H 6.492328 7.336559 7.023008 5.774070 5.841898 28 H 6.437622 6.932209 6.284690 4.954030 4.707615 29 H 8.709973 9.148072 8.419298 7.109791 6.699580 30 H 11.108468 11.573789 10.815968 9.478052 8.997282 21 22 23 24 25 21 H 0.000000 22 H 2.490253 0.000000 23 H 4.301830 2.488718 0.000000 24 H 4.961849 4.294118 2.459190 0.000000 25 H 4.679522 5.895222 5.560531 3.827872 0.000000 26 H 6.175469 6.176515 4.614181 2.189687 3.060865 27 H 7.904362 8.396036 7.053323 4.648329 3.646830 28 H 6.977138 7.995634 7.223724 5.077098 2.533184 29 H 8.996842 10.186196 9.479383 7.343017 4.714345 30 H 11.362285 12.623040 11.857197 9.623892 6.982378 26 27 28 29 30 26 H 0.000000 27 H 2.465202 0.000000 28 H 3.646542 3.060683 0.000000 29 H 5.838000 4.635151 2.350121 0.000000 30 H 7.900840 6.172707 4.680232 2.471935 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2931673 0.1518701 0.1467432 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0036188862 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.001056 -0.000772 0.000000 Rot= 1.000000 0.000054 0.000011 0.000034 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110091347 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003175 0.000002118 -0.000006353 2 6 -0.000005366 -0.000009927 0.000004272 3 6 0.000007514 0.000013727 -0.000007586 4 6 -0.000006351 0.000000276 0.000009958 5 6 0.000014392 0.000006114 -0.000011669 6 6 -0.000008668 -0.000006793 0.000006592 7 1 0.000003628 -0.000002066 0.000000177 8 1 -0.000003534 0.000001109 0.000003050 9 1 0.000006579 -0.000001566 -0.000005577 10 6 0.001125744 -0.002948307 0.000378580 11 6 -0.001137905 0.006051011 -0.000713719 12 6 -0.001217130 -0.006044489 0.000586454 13 6 0.001192993 0.002947332 -0.000246704 14 6 -0.000014113 -0.000011133 -0.000012804 15 6 0.000007513 0.000002126 0.000019451 16 6 -0.000004627 -0.000003083 -0.000016558 17 6 0.000004879 -0.000001748 0.000001356 18 6 -0.000001932 -0.000004436 -0.000007083 19 6 -0.000001532 0.000004068 0.000016337 20 1 -0.000002294 -0.000001654 -0.000000123 21 1 -0.000002214 0.000001754 -0.000000138 22 1 -0.000005337 0.000001935 -0.000000928 23 1 0.000001484 0.000002496 0.000001494 24 1 -0.000001087 0.000002748 -0.000002393 25 1 0.000004981 0.000010229 0.000003249 26 1 0.000014990 0.000007212 -0.000000093 27 1 0.000009564 -0.000006400 -0.000006297 28 1 0.000007837 -0.000011421 0.000002013 29 1 0.000003687 -0.000000122 -0.000001043 30 1 0.000003130 -0.000001109 0.000006081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051011 RMS 0.001038471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003289656 RMS 0.000386772 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-05 DEPred=-2.71D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 1.1345D+00 1.7954D-01 Trust test= 9.88D-01 RLast= 5.98D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00198 0.01397 0.01730 0.01810 Eigenvalues --- 0.01966 0.02019 0.02061 0.02085 0.02140 Eigenvalues --- 0.02150 0.02163 0.02178 0.02234 0.02336 Eigenvalues --- 0.02378 0.02483 0.02528 0.02574 0.02607 Eigenvalues --- 0.02659 0.02714 0.02766 0.02795 0.02870 Eigenvalues --- 0.02901 0.11715 0.11938 0.12187 0.12507 Eigenvalues --- 0.13010 0.13571 0.13781 0.14085 0.14644 Eigenvalues --- 0.15373 0.15604 0.15800 0.15849 0.15905 Eigenvalues --- 0.16015 0.17223 0.18970 0.20669 0.20857 Eigenvalues --- 0.21811 0.22146 0.22268 0.22443 0.23053 Eigenvalues --- 0.23714 0.24594 0.32759 0.33123 0.33714 Eigenvalues --- 0.34827 0.34842 0.35062 0.35086 0.35121 Eigenvalues --- 0.35145 0.35187 0.35195 0.35210 0.35225 Eigenvalues --- 0.35255 0.35326 0.35421 0.35505 0.36657 Eigenvalues --- 0.37936 0.41835 0.41969 0.42324 0.42802 Eigenvalues --- 0.44749 0.45627 0.46552 0.47785 0.48717 Eigenvalues --- 0.48855 0.58699 0.604291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76065087D-08 EMin= 1.67707277D-03 Quartic linear search produced a step of -0.00801. Iteration 1 RMS(Cart)= 0.00051615 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00000 0.00000 0.00000 0.00000 2.63316 R2 2.63707 0.00000 0.00000 0.00000 0.00000 2.63707 R3 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05392 R4 2.65975 -0.00001 0.00000 -0.00002 -0.00002 2.65973 R5 2.05549 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66259 0.00000 0.00000 0.00000 0.00000 2.66258 R7 2.76965 0.00000 0.00001 0.00000 0.00001 2.76966 R8 2.62921 0.00000 0.00000 0.00001 0.00001 2.62922 R9 2.05268 -0.00001 0.00000 -0.00002 -0.00002 2.05267 R10 2.64269 -0.00001 0.00000 -0.00002 -0.00002 2.64267 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.55276 -0.00002 -0.00001 -0.00002 -0.00003 2.55273 R14 2.05949 0.00000 0.00000 0.00001 0.00001 2.05950 R15 2.75640 0.00002 0.00002 0.00006 0.00008 2.75648 R16 2.06022 0.00000 0.00000 -0.00003 -0.00002 2.06020 R17 2.55278 0.00000 -0.00001 0.00001 0.00000 2.55278 R18 2.06024 -0.00001 0.00000 -0.00003 -0.00003 2.06021 R19 2.76977 0.00000 0.00001 -0.00002 -0.00001 2.76976 R20 2.05943 0.00000 0.00000 0.00000 0.00000 2.05944 R21 2.66259 0.00000 0.00000 0.00000 -0.00001 2.66258 R22 2.65973 0.00000 0.00000 0.00002 0.00002 2.65974 R23 2.62914 -0.00001 0.00000 -0.00003 -0.00003 2.62911 R24 2.05247 0.00000 0.00000 0.00001 0.00001 2.05248 R25 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63709 0.00000 0.00000 -0.00001 -0.00001 2.63708 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63326 -0.00001 0.00000 -0.00002 -0.00002 2.63324 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09587 0.00000 0.00000 -0.00001 -0.00001 2.09586 A2 2.09011 0.00000 0.00000 -0.00004 -0.00004 2.09007 A3 2.09720 0.00001 0.00000 0.00005 0.00005 2.09725 A4 2.11718 0.00000 0.00000 0.00002 0.00002 2.11720 A5 2.08936 0.00000 0.00000 -0.00003 -0.00003 2.08933 A6 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 A7 2.05601 0.00000 0.00000 -0.00001 -0.00001 2.05600 A8 2.07442 0.00000 0.00000 -0.00001 -0.00002 2.07440 A9 2.15275 0.00000 0.00000 0.00003 0.00003 2.15278 A10 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A11 2.09048 0.00000 0.00000 0.00005 0.00005 2.09053 A12 2.08204 0.00000 0.00000 -0.00004 -0.00004 2.08200 A13 2.10231 0.00000 0.00000 0.00001 0.00001 2.10232 A14 2.08707 -0.00001 0.00000 -0.00005 -0.00005 2.08702 A15 2.09378 0.00000 0.00000 0.00004 0.00004 2.09382 A16 2.08435 0.00000 0.00000 -0.00001 -0.00001 2.08434 A17 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A18 2.09857 0.00000 0.00000 0.00001 0.00001 2.09858 A19 2.22127 0.00001 0.00000 0.00011 0.00011 2.22138 A20 2.00913 -0.00001 0.00000 -0.00008 -0.00007 2.00905 A21 2.05260 0.00000 -0.00001 -0.00003 -0.00003 2.05257 A22 2.17788 0.00001 -0.00002 -0.00018 -0.00019 2.17769 A23 2.08185 0.00014 0.00003 0.00003 0.00005 2.08190 A24 2.01950 -0.00002 0.00000 0.00014 0.00014 2.01965 A25 2.17780 0.00004 -0.00001 0.00004 0.00003 2.17783 A26 2.01924 -0.00004 0.00000 0.00005 0.00005 2.01929 A27 2.08228 0.00012 0.00002 -0.00010 -0.00007 2.08221 A28 2.22180 0.00001 0.00000 0.00001 0.00001 2.22180 A29 2.05252 0.00000 0.00000 0.00004 0.00004 2.05256 A30 2.00870 -0.00001 0.00001 -0.00005 -0.00005 2.00866 A31 2.15257 0.00001 0.00000 0.00005 0.00004 2.15262 A32 2.07462 0.00000 0.00000 -0.00002 -0.00002 2.07460 A33 2.05599 -0.00001 0.00000 -0.00003 -0.00003 2.05597 A34 2.11074 0.00000 0.00000 0.00001 0.00001 2.11075 A35 2.09047 0.00000 0.00000 -0.00002 -0.00002 2.09045 A36 2.08189 0.00000 0.00000 0.00001 0.00001 2.08190 A37 2.10218 0.00000 0.00000 0.00001 0.00001 2.10219 A38 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 A39 2.09387 0.00000 0.00000 -0.00003 -0.00003 2.09384 A40 2.08439 0.00000 0.00000 -0.00001 -0.00001 2.08439 A41 2.09865 0.00000 0.00000 -0.00003 -0.00003 2.09862 A42 2.10013 0.00000 0.00000 0.00004 0.00004 2.10017 A43 2.09593 0.00000 0.00000 -0.00001 -0.00001 2.09592 A44 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 A45 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A46 2.11707 0.00001 0.00000 0.00003 0.00003 2.11709 A47 2.07668 0.00000 0.00000 -0.00002 -0.00002 2.07666 A48 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 D1 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D2 -3.13894 0.00000 0.00000 -0.00001 -0.00001 -3.13895 D3 3.13941 0.00000 0.00000 0.00003 0.00003 3.13945 D4 0.00321 0.00000 0.00000 0.00002 0.00003 0.00323 D5 -0.00401 0.00000 0.00000 0.00003 0.00003 -0.00398 D6 -3.13934 0.00000 0.00000 0.00003 0.00003 -3.13931 D7 3.13702 0.00000 0.00000 0.00000 0.00000 3.13702 D8 0.00169 0.00000 0.00000 0.00000 0.00000 0.00168 D9 0.01091 0.00000 0.00000 -0.00003 -0.00003 0.01088 D10 -3.13105 0.00000 0.00001 -0.00006 -0.00005 -3.13110 D11 -3.13604 0.00000 0.00000 -0.00002 -0.00002 -3.13605 D12 0.00519 0.00000 0.00000 -0.00005 -0.00004 0.00515 D13 -0.01263 0.00000 0.00000 0.00002 0.00002 -0.01261 D14 3.11480 0.00000 0.00000 -0.00001 -0.00001 3.11479 D15 3.12935 0.00000 0.00000 0.00005 0.00005 3.12939 D16 -0.02641 0.00000 -0.00001 0.00002 0.00002 -0.02639 D17 2.96834 0.00000 0.00000 0.00076 0.00075 2.96909 D18 -0.15157 0.00000 -0.00002 0.00061 0.00059 -0.15099 D19 -0.17364 0.00000 0.00000 0.00072 0.00072 -0.17291 D20 2.98964 0.00000 -0.00002 0.00058 0.00056 2.99019 D21 0.00625 0.00000 0.00000 0.00002 0.00002 0.00626 D22 3.13979 0.00000 0.00000 0.00004 0.00004 3.13983 D23 -3.12125 0.00000 0.00000 0.00004 0.00004 -3.12121 D24 0.01229 0.00000 0.00000 0.00007 0.00007 0.01236 D25 0.00227 0.00000 0.00000 -0.00004 -0.00004 0.00223 D26 3.13761 0.00000 0.00000 -0.00004 -0.00004 3.13757 D27 -3.13124 0.00000 0.00000 -0.00007 -0.00007 -3.13130 D28 0.00410 0.00000 0.00000 -0.00007 -0.00007 0.00403 D29 3.14136 -0.00082 -0.00007 0.00028 0.00022 3.14158 D30 -0.09995 0.00084 0.00010 0.00022 0.00032 -0.09963 D31 -0.02239 -0.00082 -0.00005 0.00044 0.00039 -0.02200 D32 3.01949 0.00084 0.00012 0.00037 0.00049 3.01998 D33 -0.75398 0.00329 0.00000 0.00000 0.00000 -0.75398 D34 2.48312 0.00167 -0.00016 0.00006 -0.00010 2.48301 D35 2.48413 0.00167 -0.00016 0.00007 -0.00009 2.48404 D36 -0.56195 0.00005 -0.00032 0.00013 -0.00020 -0.56215 D37 3.14043 -0.00082 -0.00007 0.00034 0.00027 3.14070 D38 -0.02206 -0.00082 -0.00005 0.00027 0.00022 -0.02185 D39 -0.09987 0.00084 0.00009 0.00029 0.00038 -0.09948 D40 3.02082 0.00084 0.00011 0.00022 0.00033 3.02115 D41 -0.16396 0.00000 -0.00003 -0.00048 -0.00052 -0.16448 D42 2.97833 0.00000 -0.00003 -0.00041 -0.00044 2.97788 D43 2.99809 0.00000 -0.00005 -0.00042 -0.00047 2.99762 D44 -0.14281 0.00000 -0.00005 -0.00034 -0.00040 -0.14320 D45 3.12945 0.00000 0.00000 0.00001 0.00000 3.12946 D46 -0.02600 0.00000 0.00000 -0.00002 -0.00002 -0.02602 D47 -0.01283 0.00000 0.00000 -0.00007 -0.00007 -0.01290 D48 3.11491 0.00000 0.00000 -0.00009 -0.00010 3.11481 D49 -3.13146 0.00000 0.00000 -0.00001 -0.00001 -3.13147 D50 0.00537 0.00000 0.00000 -0.00004 -0.00004 0.00533 D51 0.01079 0.00000 0.00000 0.00006 0.00006 0.01085 D52 -3.13557 0.00000 0.00000 0.00003 0.00003 -3.13554 D53 0.00660 0.00000 0.00000 0.00005 0.00004 0.00665 D54 3.14033 0.00000 0.00000 -0.00003 -0.00003 3.14030 D55 -3.12120 0.00000 0.00000 0.00007 0.00007 -3.12113 D56 0.01253 0.00000 0.00000 0.00000 0.00000 0.01253 D57 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00207 D58 3.13742 0.00000 0.00000 -0.00002 -0.00002 3.13740 D59 -3.13162 0.00000 0.00000 0.00006 0.00006 -3.13156 D60 0.00372 0.00000 0.00000 0.00005 0.00005 0.00377 D61 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D62 3.13691 0.00000 0.00000 -0.00006 -0.00006 3.13685 D63 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13945 D64 0.00156 0.00000 0.00000 -0.00004 -0.00004 0.00152 D65 -0.00247 0.00000 0.00000 -0.00002 -0.00003 -0.00250 D66 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D67 3.13968 0.00000 0.00000 0.00003 0.00003 3.13971 D68 0.00289 0.00000 0.00000 0.00006 0.00006 0.00295 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.179162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.635670 0.624840 0.131395 2 6 0 2.471591 0.704878 1.512794 3 6 0 1.361589 0.122013 2.152424 4 6 0 0.424277 -0.559350 1.350919 5 6 0 0.586247 -0.637948 -0.028708 6 6 0 1.691631 -0.045602 -0.647487 7 1 0 1.816624 -0.112321 -1.724796 8 1 0 -0.149479 -1.170599 -0.625825 9 1 0 -0.431284 -1.042598 1.813919 10 6 0 1.235645 0.250161 3.607011 11 6 0 0.166994 -0.073368 4.367341 12 6 0 0.100941 0.077449 5.816687 13 6 0 1.093420 -0.252236 6.671764 14 6 0 1.087163 -0.123654 8.131793 15 6 0 0.079909 0.556143 8.844912 16 6 0 0.116044 0.635533 10.233441 17 6 0 1.162215 0.045869 10.949959 18 6 0 2.174297 -0.622792 10.260060 19 6 0 2.135996 -0.703928 8.869503 20 1 0 2.926902 -1.228478 8.338033 21 1 0 2.995387 -1.081612 10.804697 22 1 0 1.189182 0.113248 12.034122 23 1 0 -0.671948 1.166582 10.761277 24 1 0 -0.731202 1.037338 8.306190 25 1 0 2.002393 -0.680157 6.249473 26 1 0 -0.861065 0.400688 6.214974 27 1 0 -0.756503 -0.389958 3.882080 28 1 0 2.104585 0.672867 4.111008 29 1 0 3.209884 1.231079 2.113772 30 1 0 3.501574 1.085912 -0.336531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393410 0.000000 3 C 2.441450 1.407467 0.000000 4 C 2.789230 2.411632 1.408978 0.000000 5 C 2.412551 2.780994 2.436398 1.391324 0.000000 6 C 1.395478 2.416271 2.824274 2.421518 1.398440 7 H 2.158630 3.402760 3.910857 3.405655 2.160283 8 H 3.399123 3.867959 3.416554 2.147170 1.086995 9 H 3.875235 3.401622 2.164555 1.086224 2.143452 10 C 3.765683 2.473879 1.465643 2.530530 3.798541 11 C 4.952282 3.750370 2.524101 3.066134 4.451940 12 C 6.248763 4.953498 3.875312 4.522516 5.908973 13 C 6.776742 5.424980 4.542732 5.371543 6.730701 14 C 8.183184 6.812801 5.990703 6.827116 8.192021 15 C 9.080860 7.713768 6.827926 7.584382 8.967908 16 C 10.411531 9.033444 8.192553 8.967829 10.351549 17 C 10.933783 9.550332 8.800123 9.646368 11.015012 18 C 10.215640 8.852443 8.182236 9.079614 10.410614 19 C 8.852674 7.497902 6.811831 7.712328 9.032400 20 H 8.418345 7.108380 6.521947 7.451888 8.708028 21 H 10.814840 9.476570 8.887060 9.811080 11.106910 22 H 12.001207 10.615693 9.883205 10.731649 12.101227 23 H 11.145772 9.779032 8.907231 9.629922 11.011956 24 H 8.850608 7.517888 6.564025 7.229131 8.603068 25 H 6.287682 4.957278 4.223733 5.147901 6.436056 26 H 7.020494 5.771449 4.639199 5.121798 6.492846 27 H 5.157935 4.151238 2.782110 2.798162 4.142311 28 H 4.015182 2.624202 2.165996 3.458307 4.600091 29 H 2.151062 1.087722 2.155856 3.398115 3.868715 30 H 1.086890 2.150826 3.421043 3.876097 3.400820 6 7 8 9 10 6 C 0.000000 7 H 1.086586 0.000000 8 H 2.157724 2.488624 0.000000 9 H 3.399895 4.294299 2.459298 0.000000 10 C 4.289074 5.375602 4.674830 2.768585 0.000000 11 C 5.241544 6.311650 5.122087 2.795945 1.350847 12 C 6.658151 7.736507 6.567062 4.190456 2.489990 13 C 7.346563 8.428809 7.459424 5.152481 3.108914 14 C 8.800411 9.883551 8.906248 6.562445 4.542624 15 C 9.647040 10.732276 9.629596 7.228566 5.372611 16 C 11.015490 12.101681 11.011643 8.602561 6.731388 17 C 11.609884 12.692623 11.713203 9.337625 7.346156 18 C 10.933466 12.001053 11.144618 8.848875 6.775409 19 C 9.550076 10.615609 9.777650 7.515777 5.423536 20 H 9.146839 10.185237 9.477248 7.340030 5.237298 21 H 11.572623 12.622091 11.855586 9.621730 7.528412 22 H 12.692552 13.775063 12.795098 10.412225 8.428351 23 H 11.713915 12.795726 11.636215 9.219199 7.460715 24 H 9.338694 10.413155 9.219234 6.823904 5.154650 25 H 6.933058 7.996619 7.220860 5.072306 2.904479 26 H 7.335448 8.394828 7.054915 4.651567 3.349675 27 H 5.160321 6.175364 4.615093 2.192943 2.110467 28 H 4.830114 5.895426 5.560285 3.827542 1.089839 29 H 3.399934 4.298895 4.955680 4.303211 2.662627 30 H 2.157060 2.490401 4.301827 4.962092 4.624331 11 12 13 14 15 11 C 0.000000 12 C 1.458668 0.000000 13 C 2.490106 1.350875 0.000000 14 C 3.875608 2.524439 1.465693 0.000000 15 C 4.522445 3.065899 2.530465 1.408979 0.000000 16 C 5.908999 4.451899 3.798544 2.436464 1.391266 17 C 6.658494 5.241925 4.289120 2.824257 2.421361 18 C 6.249421 4.953049 3.765829 2.441417 2.789084 19 C 4.954194 3.751224 2.474075 1.407475 2.411613 20 H 4.971697 4.006081 2.662923 2.155879 3.398112 21 H 7.103232 5.882302 4.624551 3.421026 3.875953 22 H 7.736874 6.312055 5.375651 3.910844 3.405540 23 H 6.566866 5.121772 4.674793 3.416631 2.147180 24 H 4.189863 2.794901 2.768319 2.164432 1.086127 25 H 2.698018 2.092077 1.089806 2.165749 3.458422 26 H 2.166883 1.090217 2.110682 2.782934 2.797530 27 H 1.090209 2.167115 3.350153 4.640052 5.120976 28 H 2.092088 2.697861 2.904435 4.223305 5.150027 29 H 4.004913 4.970711 5.239746 6.523636 7.453893 30 H 5.881306 7.102351 7.530342 8.888472 9.812611 16 17 18 19 20 16 C 0.000000 17 C 1.398419 0.000000 18 C 2.412570 1.395485 0.000000 19 C 2.781131 2.416349 1.393448 0.000000 20 H 3.868854 3.400035 2.151152 1.087725 0.000000 21 H 3.400814 2.157043 1.086892 2.150854 2.471981 22 H 2.160291 1.086589 2.158588 3.402799 4.298950 23 H 1.086994 2.157719 3.399145 3.868096 4.955820 24 H 2.143262 3.399640 3.874992 3.401493 4.303099 25 H 4.600147 4.829863 4.014679 2.623542 2.348927 26 H 4.142219 5.161361 5.159811 4.153201 4.637916 27 H 6.492516 7.336644 7.022993 5.774039 5.841756 28 H 6.437381 6.931986 6.284459 4.953769 4.707341 29 H 8.709509 9.147452 8.418508 7.108966 6.698577 30 H 11.108058 11.573208 10.815224 9.477309 8.996372 21 22 23 24 25 21 H 0.000000 22 H 2.490292 0.000000 23 H 4.301814 2.488664 0.000000 24 H 4.961849 4.294100 2.459201 0.000000 25 H 4.679451 5.895164 5.560479 3.827847 0.000000 26 H 6.175354 6.176457 4.614243 2.189834 3.060851 27 H 7.904283 8.396112 7.053604 4.648716 3.646954 28 H 6.976904 7.995428 7.223501 5.076817 2.532617 29 H 8.995928 10.185584 9.479036 7.342733 4.713267 30 H 11.361397 12.622451 11.856903 9.623688 6.981547 26 27 28 29 30 26 H 0.000000 27 H 2.465451 0.000000 28 H 3.646346 3.060692 0.000000 29 H 5.837982 4.635396 2.349945 0.000000 30 H 7.900909 6.173013 4.680041 2.471870 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2930523 0.1518738 0.1467422 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0045373938 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000090 -0.000030 0.000000 Rot= 1.000000 0.000002 -0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110091377 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002046 -0.000001060 0.000000283 2 6 0.000000531 -0.000001146 0.000000957 3 6 0.000001268 -0.000000726 -0.000000293 4 6 0.000001251 0.000000093 -0.000001001 5 6 0.000002375 -0.000000004 -0.000000406 6 6 0.000000278 -0.000000971 -0.000000449 7 1 0.000002091 -0.000000894 0.000000391 8 1 0.000000516 0.000000674 -0.000000231 9 1 -0.000000360 0.000000424 -0.000000099 10 6 0.001145131 -0.002949557 0.000362819 11 6 -0.001117135 0.006061637 -0.000687713 12 6 -0.001212958 -0.006052236 0.000580410 13 6 0.001190184 0.002942436 -0.000257054 14 6 -0.000000744 0.000000293 0.000000596 15 6 -0.000000619 0.000001489 0.000000795 16 6 -0.000001621 0.000000705 -0.000001715 17 6 -0.000001999 0.000000836 0.000001241 18 6 -0.000001021 -0.000001301 -0.000000864 19 6 -0.000002129 0.000000466 0.000000462 20 1 -0.000001644 -0.000001250 0.000000553 21 1 -0.000002163 -0.000000611 0.000000935 22 1 -0.000002234 0.000000199 0.000000042 23 1 -0.000000726 0.000001920 -0.000000005 24 1 -0.000000519 0.000000806 -0.000000498 25 1 -0.000001586 -0.000000442 0.000000728 26 1 -0.000001338 -0.000000645 -0.000001234 27 1 -0.000001132 0.000002505 0.000000021 28 1 0.000000000 -0.000000896 0.000000090 29 1 0.000001979 -0.000001108 0.000000256 30 1 0.000002280 -0.000001636 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061637 RMS 0.001039153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003286809 RMS 0.000386393 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.04D-08 DEPred=-3.18D-08 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.94D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00173 0.00198 0.01399 0.01731 0.01810 Eigenvalues --- 0.01966 0.02018 0.02057 0.02080 0.02141 Eigenvalues --- 0.02149 0.02163 0.02178 0.02233 0.02335 Eigenvalues --- 0.02377 0.02483 0.02527 0.02574 0.02608 Eigenvalues --- 0.02654 0.02707 0.02758 0.02791 0.02878 Eigenvalues --- 0.02905 0.11775 0.11942 0.12189 0.12506 Eigenvalues --- 0.13059 0.13588 0.13899 0.14079 0.14655 Eigenvalues --- 0.15385 0.15558 0.15803 0.15903 0.15982 Eigenvalues --- 0.16212 0.17247 0.18980 0.20669 0.20856 Eigenvalues --- 0.21831 0.22155 0.22282 0.22442 0.23051 Eigenvalues --- 0.23726 0.24587 0.32588 0.32952 0.33706 Eigenvalues --- 0.34828 0.34845 0.35061 0.35088 0.35116 Eigenvalues --- 0.35141 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35271 0.35325 0.35418 0.35490 0.36651 Eigenvalues --- 0.37931 0.41833 0.41944 0.42321 0.42800 Eigenvalues --- 0.44750 0.45624 0.46589 0.47761 0.48697 Eigenvalues --- 0.48827 0.58724 0.602351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.94114950D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93597 0.06403 Iteration 1 RMS(Cart)= 0.00018532 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00000 0.00000 0.00000 0.00000 2.63316 R2 2.63707 0.00000 0.00000 0.00000 0.00000 2.63707 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.65973 0.00000 0.00000 0.00000 0.00000 2.65973 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66258 0.00000 0.00000 0.00000 0.00000 2.66258 R7 2.76966 0.00000 0.00000 0.00000 0.00000 2.76967 R8 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.64267 0.00000 0.00000 0.00000 0.00000 2.64267 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R13 2.55273 -0.00001 0.00000 -0.00001 -0.00001 2.55272 R14 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R15 2.75648 0.00000 -0.00001 0.00001 0.00000 2.75649 R16 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R17 2.55278 -0.00001 0.00000 -0.00001 -0.00001 2.55277 R18 2.06021 0.00000 0.00000 0.00000 0.00000 2.06021 R19 2.76976 0.00000 0.00000 0.00001 0.00001 2.76976 R20 2.05944 0.00000 0.00000 0.00000 0.00000 2.05943 R21 2.66258 0.00000 0.00000 0.00000 0.00000 2.66258 R22 2.65974 0.00000 0.00000 0.00000 0.00000 2.65974 R23 2.62911 0.00000 0.00000 0.00000 0.00000 2.62911 R24 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R25 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63708 0.00000 0.00000 0.00000 0.00000 2.63709 R28 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R29 2.63324 0.00000 0.00000 0.00000 0.00000 2.63324 R30 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09586 0.00000 0.00000 0.00000 0.00000 2.09587 A2 2.09007 0.00000 0.00000 -0.00001 0.00000 2.09007 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A5 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A6 2.07664 0.00000 0.00000 0.00001 0.00000 2.07664 A7 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 A8 2.07440 0.00000 0.00000 0.00001 0.00001 2.07441 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A11 2.09053 0.00000 0.00000 0.00000 0.00000 2.09052 A12 2.08200 0.00000 0.00000 0.00000 0.00000 2.08200 A13 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A14 2.08702 0.00000 0.00000 -0.00001 0.00000 2.08702 A15 2.09382 0.00000 0.00000 0.00001 0.00000 2.09382 A16 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A17 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A18 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A19 2.22138 0.00000 -0.00001 -0.00002 -0.00002 2.22135 A20 2.00905 0.00000 0.00000 0.00001 0.00001 2.00907 A21 2.05257 0.00000 0.00000 0.00001 0.00001 2.05258 A22 2.17769 0.00004 0.00001 0.00001 0.00002 2.17771 A23 2.08190 0.00013 0.00000 0.00000 -0.00001 2.08190 A24 2.01965 -0.00004 -0.00001 -0.00001 -0.00002 2.01963 A25 2.17783 0.00004 0.00000 0.00002 0.00002 2.17784 A26 2.01929 -0.00004 0.00000 -0.00001 -0.00002 2.01927 A27 2.08221 0.00013 0.00000 -0.00001 0.00000 2.08220 A28 2.22180 0.00000 0.00000 -0.00001 -0.00001 2.22179 A29 2.05256 0.00000 0.00000 0.00001 0.00001 2.05256 A30 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A31 2.15262 0.00000 0.00000 0.00000 0.00000 2.15262 A32 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A33 2.05597 0.00000 0.00000 0.00000 0.00000 2.05596 A34 2.11075 0.00000 0.00000 0.00000 0.00000 2.11075 A35 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A36 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A37 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A38 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A39 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A40 2.08439 0.00000 0.00000 0.00000 0.00000 2.08438 A41 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A42 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A43 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A44 2.09721 0.00000 0.00000 0.00000 0.00000 2.09720 A45 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A46 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A47 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A48 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 D1 -0.00274 0.00000 0.00000 -0.00001 -0.00001 -0.00274 D2 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D3 3.13945 0.00000 0.00000 0.00000 -0.00001 3.13944 D4 0.00323 0.00000 0.00000 0.00001 0.00000 0.00324 D5 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00399 D6 -3.13931 0.00000 0.00000 0.00001 0.00001 -3.13931 D7 3.13702 0.00000 0.00000 0.00000 0.00000 3.13701 D8 0.00168 0.00000 0.00000 0.00001 0.00001 0.00169 D9 0.01088 0.00000 0.00000 0.00001 0.00002 0.01090 D10 -3.13110 0.00000 0.00000 0.00001 0.00001 -3.13109 D11 -3.13605 0.00000 0.00000 0.00001 0.00001 -3.13605 D12 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D13 -0.01261 0.00000 0.00000 -0.00001 -0.00001 -0.01262 D14 3.11479 0.00000 0.00000 -0.00003 -0.00003 3.11476 D15 3.12939 0.00000 0.00000 -0.00001 -0.00001 3.12938 D16 -0.02639 0.00000 0.00000 -0.00002 -0.00003 -0.02642 D17 2.96909 0.00000 -0.00005 -0.00019 -0.00024 2.96885 D18 -0.15099 0.00000 -0.00004 -0.00020 -0.00023 -0.15122 D19 -0.17291 0.00000 -0.00005 -0.00020 -0.00024 -0.17316 D20 2.99019 0.00000 -0.00004 -0.00020 -0.00024 2.98996 D21 0.00626 0.00000 0.00000 0.00001 0.00000 0.00627 D22 3.13983 0.00000 0.00000 0.00001 0.00000 3.13984 D23 -3.12121 0.00000 0.00000 0.00002 0.00002 -3.12119 D24 0.01236 0.00000 0.00000 0.00002 0.00002 0.01238 D25 0.00223 0.00000 0.00000 0.00000 0.00000 0.00224 D26 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D27 -3.13130 0.00000 0.00000 0.00000 0.00001 -3.13130 D28 0.00403 0.00000 0.00000 -0.00001 -0.00001 0.00403 D29 3.14158 -0.00083 -0.00001 0.00001 -0.00001 3.14157 D30 -0.09963 0.00083 -0.00002 -0.00002 -0.00004 -0.09967 D31 -0.02200 -0.00083 -0.00002 0.00001 -0.00001 -0.02201 D32 3.01998 0.00083 -0.00003 -0.00002 -0.00005 3.01993 D33 -0.75398 0.00329 0.00000 0.00000 0.00000 -0.75398 D34 2.48301 0.00167 0.00001 0.00005 0.00006 2.48307 D35 2.48404 0.00167 0.00001 0.00003 0.00004 2.48407 D36 -0.56215 0.00005 0.00001 0.00008 0.00010 -0.56206 D37 3.14070 -0.00083 -0.00002 0.00004 0.00002 3.14073 D38 -0.02185 -0.00083 -0.00001 0.00004 0.00002 -0.02182 D39 -0.09948 0.00083 -0.00002 -0.00001 -0.00004 -0.09952 D40 3.02115 0.00083 -0.00002 -0.00002 -0.00004 3.02112 D41 -0.16448 0.00000 0.00003 -0.00008 -0.00005 -0.16453 D42 2.97788 0.00000 0.00003 -0.00008 -0.00005 2.97783 D43 2.99762 0.00000 0.00003 -0.00008 -0.00005 2.99757 D44 -0.14320 0.00000 0.00003 -0.00008 -0.00005 -0.14325 D45 3.12946 0.00000 0.00000 0.00000 0.00000 3.12946 D46 -0.02602 0.00000 0.00000 0.00000 0.00000 -0.02602 D47 -0.01290 0.00000 0.00000 -0.00001 0.00000 -0.01290 D48 3.11481 0.00000 0.00001 0.00000 0.00000 3.11481 D49 -3.13147 0.00000 0.00000 0.00001 0.00001 -3.13146 D50 0.00533 0.00000 0.00000 -0.00001 0.00000 0.00533 D51 0.01085 0.00000 0.00000 0.00001 0.00001 0.01086 D52 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D53 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D54 3.14030 0.00000 0.00000 -0.00001 -0.00001 3.14030 D55 -3.12113 0.00000 0.00000 0.00000 -0.00001 -3.12113 D56 0.01253 0.00000 0.00000 -0.00002 -0.00002 0.01251 D57 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D58 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D59 -3.13156 0.00000 0.00000 0.00001 0.00001 -3.13155 D60 0.00377 0.00000 0.00000 0.00002 0.00001 0.00379 D61 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00412 D62 3.13685 0.00000 0.00000 -0.00001 0.00000 3.13684 D63 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D64 0.00152 0.00000 0.00000 -0.00001 -0.00001 0.00152 D65 -0.00250 0.00000 0.00000 -0.00001 0.00000 -0.00250 D66 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13925 D67 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D68 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-9.247089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.409 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4656 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3508 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4587 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0902 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3509 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0902 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4657 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.409 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4075 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3913 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0842 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7523 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1635 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3066 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.71 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9827 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8002 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8545 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3452 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9272 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7783 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2897 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4541 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5773 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.967 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4239 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3355 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2396 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2754 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.1103 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6035 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.7724 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.2843 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.7172 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.7804 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.6966 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.3016 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.2999 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.6028 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0875 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3359 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8659 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7981 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9368 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7742 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2842 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4468 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5832 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9684 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4265 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2419 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3306 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0873 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1611 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7516 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3005 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9839 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1568 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8486 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8771 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1853 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2282 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8695 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7379 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0965 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6234 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.399 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6826 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.295 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7224 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4645 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.3011 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.5121 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.1164 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.6508 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.9073 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.3255 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3587 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.8991 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8321 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7083 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1281 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7697 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4105 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2312 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.9993 -DE/DX = -0.0008 ! ! D30 D(3,10,11,27) -5.7083 -DE/DX = 0.0008 ! ! D31 D(28,10,11,12) -1.2603 -DE/DX = -0.0008 ! ! D32 D(28,10,11,27) 173.0321 -DE/DX = 0.0008 ! ! D33 D(10,11,12,13) -43.2001 -DE/DX = 0.0033 ! ! D34 D(10,11,12,26) 142.2662 -DE/DX = 0.0017 ! ! D35 D(27,11,12,13) 142.3249 -DE/DX = 0.0017 ! ! D36 D(27,11,12,26) -32.2089 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) 179.949 -DE/DX = -0.0008 ! ! D38 D(11,12,13,25) -1.2517 -DE/DX = -0.0008 ! ! D39 D(26,12,13,14) -5.6999 -DE/DX = 0.0008 ! ! D40 D(26,12,13,25) 173.0994 -DE/DX = 0.0008 ! ! D41 D(12,13,14,15) -9.4239 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.6202 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.7509 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.2049 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3048 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.4908 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7389 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4655 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4198 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.3053 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6219 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.653 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3809 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9262 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8274 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.718 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1185 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7598 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.425 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2162 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2364 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7281 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8773 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0872 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.143 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8661 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8923 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01411648 RMS(Int)= 0.00369376 Iteration 2 RMS(Cart)= 0.00014463 RMS(Int)= 0.00369338 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369338 Iteration 1 RMS(Cart)= 0.00712757 RMS(Int)= 0.00187656 Iteration 2 RMS(Cart)= 0.00361104 RMS(Int)= 0.00209803 Iteration 3 RMS(Cart)= 0.00183253 RMS(Int)= 0.00235024 Iteration 4 RMS(Cart)= 0.00093076 RMS(Int)= 0.00250362 Iteration 5 RMS(Cart)= 0.00047294 RMS(Int)= 0.00258681 Iteration 6 RMS(Cart)= 0.00024036 RMS(Int)= 0.00263029 Iteration 7 RMS(Cart)= 0.00012217 RMS(Int)= 0.00265269 Iteration 8 RMS(Cart)= 0.00006210 RMS(Int)= 0.00266415 Iteration 9 RMS(Cart)= 0.00003157 RMS(Int)= 0.00267000 Iteration 10 RMS(Cart)= 0.00001605 RMS(Int)= 0.00267297 Iteration 11 RMS(Cart)= 0.00000816 RMS(Int)= 0.00267449 Iteration 12 RMS(Cart)= 0.00000415 RMS(Int)= 0.00267526 Iteration 13 RMS(Cart)= 0.00000211 RMS(Int)= 0.00267565 Iteration 14 RMS(Cart)= 0.00000107 RMS(Int)= 0.00267585 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.00267595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655463 0.600498 0.147460 2 6 0 2.484657 0.678306 1.528172 3 6 0 1.358445 0.116806 2.158564 4 6 0 0.411629 -0.540912 1.348484 5 6 0 0.580349 -0.617244 -0.030464 6 6 0 1.702012 -0.046241 -0.639993 7 1 0 1.832165 -0.111161 -1.716802 8 1 0 -0.162991 -1.131466 -0.634300 9 1 0 -0.456958 -1.007583 1.804226 10 6 0 1.226328 0.241596 3.612899 11 6 0 0.146186 -0.061788 4.365278 12 6 0 0.079961 0.066201 5.816829 13 6 0 1.084682 -0.243577 6.665045 14 6 0 1.084583 -0.118431 8.125390 15 6 0 0.067091 0.537593 8.846242 16 6 0 0.110009 0.614640 10.234711 17 6 0 1.173218 0.046373 10.943446 18 6 0 2.195437 -0.598463 10.245809 19 6 0 2.150380 -0.677296 8.855321 20 1 0 2.949298 -1.183247 8.317801 21 1 0 3.029705 -1.040448 10.784347 22 1 0 1.205360 0.111892 12.027582 23 1 0 -0.686156 1.127166 10.768598 24 1 0 -0.757655 1.002150 8.313613 25 1 0 2.000216 -0.650534 6.236206 26 1 0 -0.882686 0.382007 6.219517 27 1 0 -0.777535 -0.370826 3.875586 28 1 0 2.101129 0.643200 4.124005 29 1 0 3.230402 1.186007 2.135857 30 1 0 3.533957 1.044779 -0.313231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393412 0.000000 3 C 2.441466 1.407491 0.000000 4 C 2.789277 2.411685 1.409000 0.000000 5 C 2.412603 2.781041 2.436412 1.391326 0.000000 6 C 1.395501 2.416287 2.824278 2.421534 1.398463 7 H 2.158645 3.402772 3.910862 3.405670 2.160301 8 H 3.399196 3.868023 3.416583 2.147178 1.087013 9 H 3.875303 3.401695 2.164601 1.086245 2.143468 10 C 3.765701 2.473902 1.465646 2.530539 3.798551 11 C 4.952281 3.750381 2.524095 3.066116 4.451918 12 C 6.249835 4.954777 3.875563 4.521581 5.908326 13 C 6.757124 5.403448 4.529149 5.367236 6.724865 14 C 8.162836 6.791044 5.977738 6.823328 8.186636 15 C 9.075926 7.708344 6.824199 7.582760 8.966213 16 C 10.403470 9.024790 8.187221 8.966120 10.349520 17 C 10.911343 9.527150 8.787117 9.643039 11.009930 18 C 10.179675 8.815383 8.161844 9.074562 10.402434 19 C 8.815595 7.458988 6.790016 7.706780 9.023623 20 H 8.367949 7.055518 6.492854 7.444712 8.696310 21 H 10.769221 9.430162 8.862081 9.805068 11.096782 22 H 11.978266 10.592216 9.870207 10.728434 12.096229 23 H 11.146855 9.779621 8.906958 9.629443 11.012117 24 H 8.859839 7.527261 6.568587 7.229197 8.604435 25 H 6.250380 4.915900 4.198552 5.140569 6.425595 26 H 7.031082 5.782344 4.645895 5.123865 6.496247 27 H 5.160221 4.153665 2.783588 2.798086 4.142680 28 H 4.015224 2.624247 2.166017 3.458330 4.600120 29 H 2.151069 1.087740 2.155906 3.398189 3.868778 30 H 1.086909 2.150837 3.421075 3.876163 3.400894 6 7 8 9 10 6 C 0.000000 7 H 1.086587 0.000000 8 H 2.157772 2.488671 0.000000 9 H 3.399932 4.294333 2.459303 0.000000 10 C 4.289081 5.375610 4.674848 2.768610 0.000000 11 C 5.241525 6.311629 5.122068 2.795944 1.350860 12 C 6.658397 7.736748 6.565858 4.188350 2.490427 13 C 7.333731 8.416152 7.458248 5.156348 3.093711 14 C 8.787399 9.870546 8.905888 6.566891 4.529049 15 C 9.643780 10.729131 9.629090 7.228567 5.368363 16 C 11.010470 12.096746 11.011758 8.603845 6.725602 17 C 11.595873 12.678363 11.713964 9.343106 7.333338 18 C 10.910963 11.978042 11.145539 8.857929 6.755765 19 C 9.526818 10.592051 9.778081 7.524975 5.401964 20 H 9.115404 10.153355 9.477824 7.352558 5.209118 21 H 11.544123 12.592712 11.856943 9.633300 7.505030 22 H 12.678294 13.760477 12.796155 10.417943 8.415709 23 H 11.714785 12.796898 11.636202 9.217899 7.459615 24 H 9.344311 10.419014 9.217976 6.819205 5.158618 25 H 6.909139 7.973048 7.219045 5.080122 2.876897 26 H 7.342816 8.402308 7.055733 4.648333 3.355907 27 H 5.161780 6.176793 4.614684 2.190608 2.111761 28 H 4.830146 5.895458 5.560319 3.827568 1.089859 29 H 3.399965 4.298918 4.955762 4.303307 2.662683 30 H 2.157110 2.490442 4.301925 4.962179 4.624365 11 12 13 14 15 11 C 0.000000 12 C 1.458686 0.000000 13 C 2.490532 1.350888 0.000000 14 C 3.875853 2.524442 1.465698 0.000000 15 C 4.521565 3.065896 2.530482 1.409001 0.000000 16 C 5.908393 4.451896 3.798558 2.436478 1.391268 17 C 6.658737 5.241928 4.289129 2.824262 2.421379 18 C 6.250447 4.953068 3.765846 2.441435 2.789134 19 C 4.955414 3.751248 2.474093 1.407499 2.411666 20 H 4.973686 4.006130 2.662964 2.155926 3.398184 21 H 7.104710 5.882338 4.624583 3.421062 3.876022 22 H 7.737113 6.312058 5.375661 3.910849 3.405555 23 H 6.565737 5.121777 4.674821 3.416661 2.147191 24 H 4.187868 2.794912 2.768360 2.164479 1.086146 25 H 2.698966 2.092120 1.089826 2.165764 3.458455 26 H 2.166502 1.090220 2.111963 2.784410 2.797493 27 H 1.090213 2.166729 3.356356 4.646721 5.123089 28 H 2.092134 2.698833 2.876877 4.198158 5.142760 29 H 4.004960 4.972806 5.211657 6.494659 7.446895 30 H 5.881320 7.103896 7.507006 8.863566 9.806750 16 17 18 19 20 16 C 0.000000 17 C 1.398444 0.000000 18 C 2.412624 1.395508 0.000000 19 C 2.781175 2.416363 1.393450 0.000000 20 H 3.868915 3.400064 2.151160 1.087742 0.000000 21 H 3.400888 2.157090 1.086912 2.150868 2.471984 22 H 2.160309 1.086590 2.158605 3.402811 4.298974 23 H 1.087012 2.157766 3.399218 3.868158 4.955899 24 H 2.143274 3.399677 3.875061 3.401567 4.303194 25 H 4.600174 4.829877 4.014691 2.623553 2.348953 26 H 4.142626 5.162838 5.162092 4.155608 4.640789 27 H 6.495949 7.343986 7.033500 5.784840 5.855134 28 H 6.426982 6.908110 6.247167 4.912381 4.652228 29 H 8.697974 9.116161 8.368202 7.056170 6.626373 30 H 11.098086 11.544811 10.769642 9.430915 8.933121 21 22 23 24 25 21 H 0.000000 22 H 2.490333 0.000000 23 H 4.301909 2.488705 0.000000 24 H 4.961938 4.294130 2.459206 0.000000 25 H 4.679473 5.895179 5.560521 3.827903 0.000000 26 H 6.178014 6.177906 4.613895 2.187566 3.062278 27 H 7.916719 8.403567 7.054498 4.645593 3.656045 28 H 6.932321 7.971902 7.221758 5.084713 2.478976 29 H 8.932735 10.153854 9.479826 7.355479 4.658229 30 H 11.303038 12.593185 11.858460 9.635465 6.936971 26 27 28 29 30 26 H 0.000000 27 H 2.464107 0.000000 28 H 3.655481 3.062135 0.000000 29 H 5.851512 4.638314 2.350028 0.000000 30 H 7.913456 6.175685 4.680099 2.471866 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2808208 0.1524817 0.1469434 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.3241827201 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001128 -0.002389 -0.000054 Rot= 1.000000 0.000125 0.000000 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110446406 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015685 -0.000013229 0.000016609 2 6 0.000028398 0.000003017 -0.000040227 3 6 -0.000043907 0.000137660 0.000179655 4 6 -0.000009326 -0.000029146 -0.000032602 5 6 0.000005597 0.000000580 0.000018255 6 6 -0.000009348 -0.000011600 -0.000002485 7 1 0.000000715 0.000000860 0.000002680 8 1 0.000009771 0.000007293 0.000006822 9 1 0.000011330 0.000024334 -0.000026954 10 6 0.000890484 -0.002463042 -0.000057512 11 6 -0.000753901 0.003452973 0.000126421 12 6 -0.000752292 -0.003451137 -0.000199504 13 6 0.000892588 0.002459561 0.000134716 14 6 -0.000041124 -0.000115184 -0.000184025 15 6 -0.000012597 0.000024292 0.000030975 16 6 -0.000001515 -0.000000469 -0.000020941 17 6 0.000006580 -0.000009286 0.000000658 18 6 0.000010968 0.000018656 -0.000012372 19 6 0.000022953 -0.000000712 0.000049589 20 1 -0.000017362 -0.000006108 0.000006808 21 1 -0.000014831 0.000004985 -0.000005155 22 1 -0.000003052 -0.000002119 -0.000001837 23 1 0.000009174 -0.000004868 -0.000005937 24 1 0.000008624 -0.000023018 0.000024477 25 1 -0.000079104 -0.000169546 0.000099650 26 1 -0.000052852 -0.000672067 0.000121317 27 1 -0.000034937 0.000673048 -0.000123402 28 1 -0.000062607 0.000171645 -0.000102973 29 1 -0.000013359 0.000000076 -0.000007113 30 1 -0.000010754 -0.000007446 0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452973 RMS 0.000665798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002270780 RMS 0.000282627 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00173 0.00198 0.01400 0.01731 0.01810 Eigenvalues --- 0.01966 0.02018 0.02057 0.02080 0.02140 Eigenvalues --- 0.02148 0.02163 0.02177 0.02233 0.02335 Eigenvalues --- 0.02377 0.02481 0.02527 0.02574 0.02607 Eigenvalues --- 0.02653 0.02705 0.02757 0.02791 0.02876 Eigenvalues --- 0.02905 0.11769 0.11942 0.12189 0.12511 Eigenvalues --- 0.13059 0.13590 0.13897 0.14079 0.14655 Eigenvalues --- 0.15385 0.15557 0.15803 0.15903 0.15982 Eigenvalues --- 0.16214 0.17248 0.18981 0.20670 0.20856 Eigenvalues --- 0.21831 0.22155 0.22282 0.22442 0.23051 Eigenvalues --- 0.23726 0.24587 0.32592 0.32954 0.33707 Eigenvalues --- 0.34828 0.34844 0.35061 0.35088 0.35116 Eigenvalues --- 0.35141 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35271 0.35325 0.35418 0.35492 0.36652 Eigenvalues --- 0.37932 0.41833 0.41944 0.42321 0.42800 Eigenvalues --- 0.44750 0.45624 0.46589 0.47761 0.48697 Eigenvalues --- 0.48827 0.58724 0.602351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.18824412D-05 EMin= 1.73061798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01266113 RMS(Int)= 0.00004550 Iteration 2 RMS(Cart)= 0.00014826 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001115 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 -0.00002 0.00000 -0.00011 -0.00011 2.63305 R2 2.63712 -0.00001 0.00000 0.00001 0.00001 2.63712 R3 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R4 2.65977 0.00003 0.00000 0.00025 0.00025 2.66002 R5 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 R6 2.66262 0.00003 0.00000 0.00022 0.00022 2.66284 R7 2.76967 -0.00013 0.00000 -0.00091 -0.00091 2.76876 R8 2.62923 -0.00003 0.00000 -0.00012 -0.00012 2.62910 R9 2.05270 -0.00003 0.00000 -0.00012 -0.00012 2.05259 R10 2.64271 -0.00002 0.00000 -0.00001 -0.00001 2.64270 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05335 0.00000 0.00000 -0.00001 -0.00001 2.05334 R13 2.55276 0.00017 0.00000 0.00099 0.00099 2.55374 R14 2.05953 -0.00004 0.00000 -0.00003 -0.00003 2.05951 R15 2.75652 -0.00013 0.00000 -0.00200 -0.00200 2.75452 R16 2.06020 -0.00011 0.00000 -0.00036 -0.00036 2.05985 R17 2.55281 0.00017 0.00000 0.00096 0.00096 2.55377 R18 2.06022 -0.00010 0.00000 -0.00035 -0.00035 2.05987 R19 2.76977 -0.00013 0.00000 -0.00091 -0.00091 2.76886 R20 2.05947 -0.00004 0.00000 -0.00004 -0.00004 2.05943 R21 2.66263 0.00002 0.00000 0.00019 0.00019 2.66281 R22 2.65979 0.00003 0.00000 0.00025 0.00025 2.66004 R23 2.62911 -0.00002 0.00000 -0.00009 -0.00009 2.62903 R24 2.05252 -0.00003 0.00000 -0.00008 -0.00008 2.05244 R25 2.64268 -0.00001 0.00000 0.00001 0.00001 2.64268 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R27 2.63713 -0.00002 0.00000 -0.00005 -0.00005 2.63708 R28 2.05336 0.00000 0.00000 -0.00001 -0.00001 2.05334 R29 2.63324 -0.00002 0.00000 -0.00012 -0.00012 2.63312 R30 2.05397 -0.00002 0.00000 -0.00004 -0.00004 2.05392 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.09586 0.00001 0.00000 0.00004 0.00004 2.09590 A2 2.09006 0.00000 0.00000 0.00001 0.00001 2.09007 A3 2.09727 -0.00001 0.00000 -0.00005 -0.00005 2.09722 A4 2.11719 0.00001 0.00000 0.00013 0.00013 2.11732 A5 2.08932 0.00000 0.00000 -0.00001 -0.00001 2.08931 A6 2.07666 -0.00001 0.00000 -0.00012 -0.00012 2.07654 A7 2.05602 -0.00003 0.00000 -0.00029 -0.00029 2.05573 A8 2.07440 0.00001 0.00000 0.00004 0.00004 2.07444 A9 2.15276 0.00002 0.00000 0.00025 0.00025 2.15301 A10 2.11057 0.00001 0.00000 0.00011 0.00011 2.11068 A11 2.09054 0.00001 0.00000 0.00009 0.00009 2.09063 A12 2.08199 -0.00002 0.00000 -0.00020 -0.00020 2.08180 A13 2.10231 0.00001 0.00000 0.00008 0.00008 2.10240 A14 2.08700 -0.00001 0.00000 -0.00004 -0.00004 2.08696 A15 2.09384 -0.00001 0.00000 -0.00004 -0.00004 2.09380 A16 2.08436 0.00000 0.00000 -0.00008 -0.00008 2.08427 A17 2.10024 0.00000 0.00000 0.00005 0.00005 2.10029 A18 2.09857 0.00000 0.00000 0.00004 0.00004 2.09861 A19 2.22134 0.00001 0.00000 -0.00009 -0.00009 2.22125 A20 2.00906 -0.00008 0.00000 -0.00073 -0.00073 2.00833 A21 2.05260 0.00007 0.00000 0.00078 0.00078 2.05338 A22 2.17832 0.00033 0.00000 0.00252 0.00247 2.18079 A23 2.08401 -0.00024 0.00000 -0.00295 -0.00300 2.08101 A24 2.01903 -0.00005 0.00000 -0.00065 -0.00070 2.01833 A25 2.17844 0.00031 0.00000 0.00235 0.00230 2.18074 A26 2.01868 -0.00003 0.00000 -0.00050 -0.00056 2.01813 A27 2.08429 -0.00023 0.00000 -0.00294 -0.00299 2.08129 A28 2.22178 0.00004 0.00000 0.00004 0.00004 2.22182 A29 2.05258 0.00005 0.00000 0.00070 0.00070 2.05328 A30 2.00865 -0.00010 0.00000 -0.00078 -0.00079 2.00786 A31 2.15261 0.00005 0.00000 0.00039 0.00039 2.15300 A32 2.07459 -0.00002 0.00000 -0.00013 -0.00013 2.07446 A33 2.05598 -0.00003 0.00000 -0.00026 -0.00026 2.05572 A34 2.11074 0.00000 0.00000 0.00007 0.00007 2.11080 A35 2.09047 0.00001 0.00000 0.00009 0.00009 2.09056 A36 2.08189 -0.00001 0.00000 -0.00015 -0.00015 2.08174 A37 2.10219 0.00001 0.00000 0.00010 0.00010 2.10228 A38 2.08711 -0.00001 0.00000 -0.00010 -0.00010 2.08701 A39 2.09386 -0.00001 0.00000 0.00001 0.00001 2.09387 A40 2.08440 0.00000 0.00000 -0.00008 -0.00008 2.08433 A41 2.09861 0.00000 0.00000 0.00007 0.00007 2.09867 A42 2.10016 0.00000 0.00000 0.00001 0.00001 2.10017 A43 2.09591 0.00000 0.00000 0.00003 0.00003 2.09594 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.09005 0.00000 0.00000 -0.00004 -0.00004 2.09002 A46 2.11709 0.00002 0.00000 0.00014 0.00014 2.11723 A47 2.07668 -0.00001 0.00000 -0.00008 -0.00008 2.07660 A48 2.08941 -0.00001 0.00000 -0.00006 -0.00006 2.08935 D1 -0.00274 0.00001 0.00000 0.00009 0.00009 -0.00265 D2 -3.13895 0.00000 0.00000 -0.00007 -0.00007 -3.13902 D3 3.13944 0.00000 0.00000 0.00008 0.00008 3.13952 D4 0.00324 0.00000 0.00000 -0.00008 -0.00008 0.00315 D5 -0.00399 0.00000 0.00000 0.00008 0.00008 -0.00391 D6 -3.13931 0.00000 0.00000 -0.00002 -0.00002 -3.13933 D7 3.13701 0.00000 0.00000 0.00009 0.00009 3.13710 D8 0.00169 0.00000 0.00000 -0.00001 -0.00001 0.00168 D9 0.01090 -0.00001 0.00000 -0.00015 -0.00015 0.01075 D10 -3.13109 -0.00002 0.00000 -0.00086 -0.00086 -3.13195 D11 -3.13605 0.00000 0.00000 0.00002 0.00002 -3.13603 D12 0.00515 -0.00002 0.00000 -0.00070 -0.00070 0.00445 D13 -0.01262 0.00000 0.00000 0.00003 0.00003 -0.01260 D14 3.11476 0.00001 0.00000 0.00012 0.00012 3.11488 D15 3.12938 0.00002 0.00000 0.00078 0.00078 3.13016 D16 -0.02642 0.00002 0.00000 0.00087 0.00087 -0.02555 D17 2.96885 -0.00004 0.00000 0.00245 0.00245 2.97130 D18 -0.15122 0.00008 0.00000 0.00457 0.00457 -0.14665 D19 -0.17316 -0.00005 0.00000 0.00169 0.00169 -0.17147 D20 2.98996 0.00006 0.00000 0.00381 0.00381 2.99377 D21 0.00627 0.00000 0.00000 0.00014 0.00014 0.00641 D22 3.13984 0.00000 0.00000 0.00002 0.00002 3.13986 D23 -3.12119 0.00000 0.00000 0.00005 0.00005 -3.12114 D24 0.01238 0.00000 0.00000 -0.00007 -0.00007 0.01231 D25 0.00224 0.00000 0.00000 -0.00020 -0.00020 0.00204 D26 3.13757 0.00000 0.00000 -0.00010 -0.00010 3.13747 D27 -3.13130 0.00000 0.00000 -0.00007 -0.00007 -3.13137 D28 0.00403 0.00000 0.00000 0.00003 0.00003 0.00405 D29 3.12566 -0.00042 0.00000 0.00852 0.00851 3.13417 D30 -0.08376 0.00046 0.00000 -0.01152 -0.01151 -0.09527 D31 -0.03793 -0.00054 0.00000 0.00633 0.00632 -0.03161 D32 3.03584 0.00033 0.00000 -0.01371 -0.01370 3.02215 D33 -0.69115 0.00227 0.00000 0.00000 0.00000 -0.69115 D34 2.51501 0.00145 0.00000 0.01994 0.01995 2.53495 D35 2.51600 0.00143 0.00000 0.01946 0.01946 2.53546 D36 -0.56103 0.00061 0.00000 0.03940 0.03941 -0.52162 D37 3.12481 -0.00039 0.00000 0.00983 0.00981 3.13462 D38 -0.03774 -0.00053 0.00000 0.00703 0.00702 -0.03072 D39 -0.08360 0.00047 0.00000 -0.01072 -0.01071 -0.09431 D40 3.03703 0.00033 0.00000 -0.01351 -0.01350 3.02354 D41 -0.16453 -0.00006 0.00000 0.00194 0.00194 -0.16258 D42 2.97783 -0.00005 0.00000 0.00193 0.00194 2.97977 D43 2.99757 0.00008 0.00000 0.00466 0.00466 3.00223 D44 -0.14325 0.00008 0.00000 0.00465 0.00465 -0.13860 D45 3.12946 0.00001 0.00000 -0.00008 -0.00008 3.12938 D46 -0.02602 0.00001 0.00000 0.00015 0.00015 -0.02587 D47 -0.01290 0.00000 0.00000 -0.00007 -0.00007 -0.01297 D48 3.11481 0.00001 0.00000 0.00016 0.00016 3.11497 D49 -3.13146 -0.00001 0.00000 -0.00009 -0.00009 -3.13155 D50 0.00533 -0.00001 0.00000 -0.00011 -0.00011 0.00522 D51 0.01086 -0.00001 0.00000 -0.00010 -0.00010 0.01076 D52 -3.13554 -0.00001 0.00000 -0.00012 -0.00012 -3.13566 D53 0.00665 0.00000 0.00000 0.00016 0.00016 0.00681 D54 3.14030 0.00000 0.00000 0.00022 0.00022 3.14052 D55 -3.12113 0.00000 0.00000 -0.00007 -0.00007 -3.12120 D56 0.01251 0.00000 0.00000 -0.00001 -0.00001 0.01251 D57 0.00207 0.00000 0.00000 -0.00008 -0.00008 0.00199 D58 3.13740 0.00000 0.00000 -0.00007 -0.00007 3.13734 D59 -3.13155 0.00000 0.00000 -0.00014 -0.00014 -3.13169 D60 0.00379 0.00000 0.00000 -0.00013 -0.00013 0.00366 D61 -0.00413 0.00000 0.00000 -0.00009 -0.00009 -0.00421 D62 3.13684 0.00000 0.00000 0.00014 0.00014 3.13698 D63 -3.13945 -0.00001 0.00000 -0.00010 -0.00010 -3.13956 D64 0.00152 0.00000 0.00000 0.00012 0.00012 0.00164 D65 -0.00250 0.00001 0.00000 0.00018 0.00018 -0.00232 D66 -3.13925 0.00001 0.00000 0.00020 0.00020 -3.13906 D67 3.13971 0.00000 0.00000 -0.00004 -0.00004 3.13967 D68 0.00296 0.00000 0.00000 -0.00003 -0.00003 0.00293 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.034746 0.001800 NO RMS Displacement 0.012577 0.001200 NO Predicted change in Energy=-2.609388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.654839 0.592463 0.140105 2 6 0 2.489712 0.669008 1.521518 3 6 0 1.361724 0.114603 2.155304 4 6 0 0.407097 -0.534572 1.347300 5 6 0 0.570138 -0.609475 -0.032342 6 6 0 1.693763 -0.045764 -0.645029 7 1 0 1.819448 -0.109664 -1.722423 8 1 0 -0.179224 -1.117019 -0.634348 9 1 0 -0.463280 -0.995673 1.805147 10 6 0 1.236604 0.236789 3.609993 11 6 0 0.157664 -0.062739 4.366568 12 6 0 0.091572 0.070570 5.816582 13 6 0 1.094840 -0.235590 6.668629 14 6 0 1.087693 -0.114585 8.128822 15 6 0 0.062191 0.531186 8.847772 16 6 0 0.099089 0.604373 10.236577 17 6 0 1.164057 0.042631 10.947876 18 6 0 2.194120 -0.591872 10.252355 19 6 0 2.155073 -0.667069 8.861546 20 1 0 2.960064 -1.165148 8.325774 21 1 0 3.029757 -1.028813 10.792835 22 1 0 1.191455 0.105196 12.032310 23 1 0 -0.703337 1.108779 10.768775 24 1 0 -0.764288 0.990638 8.313487 25 1 0 2.013993 -0.638328 6.243618 26 1 0 -0.876422 0.369304 6.218978 27 1 0 -0.771311 -0.354959 3.876911 28 1 0 2.115329 0.634639 4.117257 29 1 0 3.241455 1.170009 2.127338 30 1 0 3.534865 1.031080 -0.323035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393352 0.000000 3 C 2.441623 1.407624 0.000000 4 C 2.789241 2.411688 1.409116 0.000000 5 C 2.412544 2.780965 2.436533 1.391261 0.000000 6 C 1.395506 2.416271 2.824506 2.421532 1.398459 7 H 2.158673 3.402755 3.911083 3.405654 2.160315 8 H 3.399120 3.867928 3.416660 2.147079 1.086993 9 H 3.875203 3.401730 2.164708 1.086183 2.143238 10 C 3.765371 2.473625 1.465164 2.530387 3.798282 11 C 4.952591 3.750761 2.524064 3.066075 4.451906 12 C 6.250208 4.955480 3.875589 4.521088 5.907741 13 C 6.763201 5.408948 4.534751 5.373911 6.731874 14 C 8.171625 6.799716 5.984191 6.828516 8.192520 15 C 9.085650 7.719186 6.830187 7.583658 8.967472 16 C 10.414929 9.037229 8.193968 8.967235 10.351136 17 C 10.923948 9.539702 8.795088 9.647652 11.015587 18 C 10.191786 8.826364 8.170326 9.082771 10.412138 19 C 8.826082 7.468138 6.798095 7.716013 9.034190 20 H 8.377800 7.062808 6.501320 7.457504 8.710834 21 H 10.781918 9.440951 8.871115 9.815332 11.109007 22 H 11.991808 10.605663 9.878478 10.732844 12.101761 23 H 11.158519 9.792891 8.913178 9.627972 11.010825 24 H 8.868661 7.538090 6.573476 7.226767 8.601972 25 H 6.259265 4.922769 4.207930 5.154300 6.439971 26 H 7.033654 5.786778 4.646248 5.118364 6.490728 27 H 5.157502 4.150982 2.781053 2.796397 4.140836 28 H 4.013799 2.622823 2.165091 3.458001 4.599414 29 H 2.150993 1.087721 2.155935 3.398181 3.868684 30 H 1.086890 2.150772 3.421204 3.876108 3.400813 6 7 8 9 10 6 C 0.000000 7 H 1.086580 0.000000 8 H 2.157725 2.488646 0.000000 9 H 3.399783 4.294136 2.458973 0.000000 10 C 4.288828 5.375351 4.674590 2.768761 0.000000 11 C 5.241755 6.311857 5.121929 2.795857 1.351382 12 C 6.658301 7.736578 6.564922 4.187643 2.491538 13 C 7.340596 8.423222 7.465496 5.163229 3.098144 14 C 8.795028 9.878386 8.910842 6.570442 4.534915 15 C 9.649258 10.734415 9.627329 7.225371 5.375894 16 C 11.017033 12.103188 11.009889 8.600315 6.733549 17 C 11.605337 12.688152 11.717384 9.344292 7.340809 18 C 10.922526 11.990338 11.154767 8.864545 6.761988 19 C 9.538019 10.603950 9.788943 7.533693 5.407343 20 H 9.128628 10.167661 9.494274 7.366586 5.212901 21 H 11.557509 12.607195 11.869535 9.642663 7.510684 22 H 12.688185 13.770738 12.799093 10.418490 8.423466 23 H 11.719812 12.801526 11.630137 9.210482 7.468058 24 H 9.347254 10.421413 9.211312 6.811353 5.166693 25 H 6.921498 7.985934 7.235037 5.095548 2.882038 26 H 7.341167 8.400177 7.047220 4.638508 3.359946 27 H 5.159470 6.174523 4.613324 2.190343 2.110244 28 H 4.829083 5.894353 5.559769 3.827923 1.089844 29 H 3.399923 4.298875 4.955648 4.303376 2.662441 30 H 2.157066 2.490430 4.301825 4.962061 4.624025 11 12 13 14 15 11 C 0.000000 12 C 1.457629 0.000000 13 C 2.491519 1.351394 0.000000 14 C 3.875848 2.524479 1.465215 0.000000 15 C 4.521399 3.066128 2.530410 1.409100 0.000000 16 C 5.908086 4.452118 3.798330 2.436569 1.391222 17 C 6.658644 5.242249 4.288840 2.824466 2.421411 18 C 6.250570 4.953344 3.765427 2.441593 2.789127 19 C 4.955773 3.751527 2.473692 1.407630 2.411671 20 H 4.974341 4.006406 2.662567 2.155979 3.398190 21 H 7.104867 5.882574 4.624087 3.421168 3.875992 22 H 7.736959 6.312385 5.375364 3.911047 3.405582 23 H 6.565214 5.121911 4.674608 3.416688 2.147068 24 H 4.187812 2.795274 2.768673 2.164590 1.086105 25 H 2.701958 2.092988 1.089805 2.164794 3.458166 26 H 2.165045 1.090035 2.110441 2.781978 2.796026 27 H 1.090023 2.165171 3.360128 4.646765 5.117562 28 H 2.093071 2.702124 2.882394 4.208328 5.157892 29 H 4.005444 4.974038 5.216032 6.504359 7.461906 30 H 5.881692 7.104488 7.512759 8.873279 9.819015 16 17 18 19 20 16 C 0.000000 17 C 1.398448 0.000000 18 C 2.412552 1.395483 0.000000 19 C 2.781069 2.416311 1.393387 0.000000 20 H 3.868792 3.399968 2.151052 1.087724 0.000000 21 H 3.400814 2.157051 1.086889 2.150769 2.471808 22 H 2.160347 1.086583 2.158583 3.402748 4.298855 23 H 1.086990 2.157756 3.399142 3.868031 4.955754 24 H 2.143104 3.399593 3.875012 3.401621 4.303296 25 H 4.599444 4.828679 4.013050 2.621884 2.346905 26 H 4.141012 5.160692 5.159478 4.152975 4.638077 27 H 6.490244 7.341816 7.035353 5.788586 5.862759 28 H 6.442998 6.921903 6.256993 4.919787 4.654506 29 H 8.715169 9.131728 8.379560 7.064322 6.629687 30 H 11.112697 11.559896 10.782877 9.441613 8.941796 21 22 23 24 25 21 H 0.000000 22 H 2.490307 0.000000 23 H 4.301846 2.488762 0.000000 24 H 4.961867 4.294016 2.458884 0.000000 25 H 4.677567 5.893925 5.559974 3.828411 0.000000 26 H 6.175204 6.175816 4.612747 2.187601 3.061116 27 H 7.920367 8.400876 7.045916 4.636151 3.665995 28 H 6.940216 7.986358 7.239639 5.101693 2.480348 29 H 8.942621 10.170781 9.499451 7.372014 4.660527 30 H 11.316398 12.609654 11.874201 9.647480 6.944127 26 27 28 29 30 26 H 0.000000 27 H 2.453749 0.000000 28 H 3.665816 3.061006 0.000000 29 H 5.859996 4.635604 2.348310 0.000000 30 H 7.918038 6.172827 4.678508 2.471784 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2908236 0.1522667 0.1466704 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1677873677 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000881 -0.000597 0.000023 Rot= 1.000000 0.000050 0.000002 0.000048 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110472177 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002056 0.000000046 -0.000004592 2 6 -0.000005530 -0.000001678 0.000011713 3 6 0.000006572 0.000003820 -0.000013276 4 6 0.000000633 -0.000001071 -0.000003077 5 6 0.000011921 0.000000161 -0.000006721 6 6 -0.000011708 -0.000004670 -0.000000856 7 1 0.000003826 -0.000001528 0.000001274 8 1 -0.000003076 0.000002153 0.000000878 9 1 -0.000001645 -0.000003118 0.000000527 10 6 0.000818513 -0.002438837 0.000306018 11 6 -0.000812273 0.005035995 -0.000560830 12 6 -0.000889938 -0.005018413 0.000477787 13 6 0.000865789 0.002434662 -0.000223391 14 6 -0.000004326 -0.000006210 -0.000001121 15 6 0.000001414 0.000004583 0.000010540 16 6 -0.000003392 0.000000157 -0.000013060 17 6 -0.000003946 0.000004112 0.000010397 18 6 0.000005739 -0.000009648 -0.000010698 19 6 -0.000002113 0.000005829 0.000007114 20 1 -0.000002692 -0.000003599 -0.000000940 21 1 -0.000000376 0.000001637 0.000001856 22 1 -0.000006881 0.000000537 0.000000583 23 1 0.000001048 0.000004676 0.000005555 24 1 -0.000003304 -0.000001192 -0.000000052 25 1 0.000000533 0.000009985 0.000002615 26 1 0.000011600 0.000001231 0.000008463 27 1 0.000012001 -0.000006174 -0.000008195 28 1 0.000003056 -0.000014225 -0.000000127 29 1 0.000004546 0.000001092 -0.000002397 30 1 0.000001953 -0.000000311 0.000004011 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035995 RMS 0.000856229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002677726 RMS 0.000314922 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-05 DEPred=-2.61D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 1.1345D+00 1.7348D-01 Trust test= 9.88D-01 RLast= 5.78D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00198 0.01409 0.01731 0.01810 Eigenvalues --- 0.01966 0.02018 0.02056 0.02081 0.02141 Eigenvalues --- 0.02149 0.02163 0.02177 0.02233 0.02337 Eigenvalues --- 0.02377 0.02482 0.02525 0.02574 0.02607 Eigenvalues --- 0.02662 0.02705 0.02756 0.02792 0.02878 Eigenvalues --- 0.02904 0.11770 0.11942 0.12190 0.12508 Eigenvalues --- 0.13060 0.13593 0.13894 0.14078 0.14659 Eigenvalues --- 0.15385 0.15557 0.15804 0.15904 0.15983 Eigenvalues --- 0.16210 0.17248 0.18988 0.20670 0.20856 Eigenvalues --- 0.21831 0.22156 0.22282 0.22442 0.23051 Eigenvalues --- 0.23725 0.24587 0.32599 0.32961 0.33708 Eigenvalues --- 0.34828 0.34842 0.35061 0.35088 0.35116 Eigenvalues --- 0.35140 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35269 0.35325 0.35418 0.35492 0.36649 Eigenvalues --- 0.37931 0.41833 0.41945 0.42321 0.42801 Eigenvalues --- 0.44750 0.45624 0.46592 0.47761 0.48696 Eigenvalues --- 0.48827 0.58724 0.602931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.81136010D-08 EMin= 1.73460939D-03 Quartic linear search produced a step of -0.00822. Iteration 1 RMS(Cart)= 0.00190582 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00000 0.00000 0.00001 0.00001 2.63306 R2 2.63712 0.00001 0.00000 0.00002 0.00002 2.63714 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66002 -0.00001 0.00000 -0.00002 -0.00002 2.66001 R5 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R6 2.66284 0.00001 0.00000 0.00000 0.00000 2.66284 R7 2.76876 0.00001 0.00001 0.00005 0.00006 2.76882 R8 2.62910 0.00000 0.00000 0.00002 0.00002 2.62912 R9 2.05259 0.00000 0.00000 0.00001 0.00001 2.05260 R10 2.64270 -0.00001 0.00000 -0.00003 -0.00003 2.64267 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.55374 -0.00005 -0.00001 -0.00009 -0.00010 2.55364 R14 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R15 2.75452 0.00004 0.00002 0.00011 0.00012 2.75464 R16 2.05985 0.00000 0.00000 -0.00002 -0.00001 2.05983 R17 2.55377 -0.00005 -0.00001 -0.00008 -0.00009 2.55367 R18 2.05987 -0.00001 0.00000 -0.00003 -0.00002 2.05984 R19 2.76886 0.00001 0.00001 0.00005 0.00006 2.76891 R20 2.05943 0.00000 0.00000 -0.00001 -0.00001 2.05942 R21 2.66281 0.00001 0.00000 0.00000 0.00000 2.66281 R22 2.66004 0.00000 0.00000 0.00000 0.00000 2.66004 R23 2.62903 0.00000 0.00000 0.00000 0.00000 2.62903 R24 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 R25 2.64268 0.00000 0.00000 0.00000 0.00000 2.64268 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63708 0.00001 0.00000 0.00002 0.00002 2.63710 R28 2.05334 0.00000 0.00000 0.00000 0.00000 2.05335 R29 2.63312 0.00000 0.00000 0.00000 0.00000 2.63312 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09590 0.00000 0.00000 0.00002 0.00002 2.09592 A2 2.09007 -0.00001 0.00000 -0.00004 -0.00004 2.09003 A3 2.09722 0.00000 0.00000 0.00002 0.00002 2.09724 A4 2.11732 0.00000 0.00000 -0.00002 -0.00002 2.11730 A5 2.08931 0.00000 0.00000 -0.00003 -0.00003 2.08928 A6 2.07654 0.00001 0.00000 0.00005 0.00005 2.07659 A7 2.05573 0.00000 0.00000 0.00001 0.00001 2.05574 A8 2.07444 0.00000 0.00000 0.00008 0.00008 2.07451 A9 2.15301 0.00000 0.00000 -0.00008 -0.00009 2.15293 A10 2.11068 0.00000 0.00000 0.00001 0.00001 2.11069 A11 2.09063 0.00000 0.00000 -0.00002 -0.00002 2.09061 A12 2.08180 0.00000 0.00000 0.00001 0.00001 2.08180 A13 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10239 A14 2.08696 0.00000 0.00000 -0.00003 -0.00003 2.08694 A15 2.09380 0.00000 0.00000 0.00003 0.00003 2.09383 A16 2.08427 0.00000 0.00000 -0.00001 -0.00001 2.08427 A17 2.10029 0.00000 0.00000 -0.00001 -0.00002 2.10027 A18 2.09861 0.00000 0.00000 0.00002 0.00002 2.09863 A19 2.22125 -0.00001 0.00000 -0.00016 -0.00016 2.22109 A20 2.00833 0.00000 0.00001 0.00006 0.00006 2.00840 A21 2.05338 0.00000 -0.00001 0.00010 0.00009 2.05347 A22 2.18079 0.00003 -0.00002 0.00004 0.00002 2.18080 A23 2.08101 0.00008 0.00002 -0.00014 -0.00011 2.08090 A24 2.01833 -0.00002 0.00001 0.00010 0.00010 2.01844 A25 2.18074 0.00003 -0.00002 0.00007 0.00005 2.18079 A26 2.01813 -0.00002 0.00000 0.00007 0.00008 2.01821 A27 2.08129 0.00008 0.00002 -0.00015 -0.00013 2.08117 A28 2.22182 -0.00001 0.00000 -0.00011 -0.00011 2.22171 A29 2.05328 0.00001 -0.00001 0.00011 0.00010 2.05338 A30 2.00786 0.00000 0.00001 0.00000 0.00001 2.00788 A31 2.15300 0.00000 0.00000 0.00000 0.00000 2.15300 A32 2.07446 0.00000 0.00000 0.00001 0.00001 2.07447 A33 2.05572 0.00000 0.00000 -0.00001 -0.00001 2.05571 A34 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A35 2.09056 0.00000 0.00000 0.00000 0.00000 2.09057 A36 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A37 2.10228 0.00000 0.00000 0.00001 0.00001 2.10230 A38 2.08701 0.00000 0.00000 0.00003 0.00003 2.08704 A39 2.09387 -0.00001 0.00000 -0.00004 -0.00004 2.09382 A40 2.08433 0.00000 0.00000 -0.00001 -0.00001 2.08432 A41 2.09867 0.00000 0.00000 -0.00003 -0.00003 2.09865 A42 2.10017 0.00001 0.00000 0.00004 0.00004 2.10021 A43 2.09594 0.00000 0.00000 -0.00001 -0.00001 2.09593 A44 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A45 2.09002 0.00000 0.00000 0.00001 0.00001 2.09002 A46 2.11723 0.00000 0.00000 0.00002 0.00001 2.11724 A47 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 A48 2.08935 0.00000 0.00000 -0.00001 0.00000 2.08934 D1 -0.00265 0.00000 0.00000 -0.00007 -0.00007 -0.00272 D2 -3.13902 0.00000 0.00000 0.00001 0.00001 -3.13901 D3 3.13952 0.00000 0.00000 -0.00005 -0.00005 3.13947 D4 0.00315 0.00000 0.00000 0.00003 0.00003 0.00318 D5 -0.00391 0.00000 0.00000 -0.00001 -0.00002 -0.00392 D6 -3.13933 0.00000 0.00000 0.00008 0.00008 -3.13925 D7 3.13710 0.00000 0.00000 -0.00003 -0.00003 3.13707 D8 0.00168 0.00000 0.00000 0.00006 0.00006 0.00174 D9 0.01075 0.00000 0.00000 0.00013 0.00014 0.01089 D10 -3.13195 0.00000 0.00001 0.00011 0.00012 -3.13184 D11 -3.13603 0.00000 0.00000 0.00006 0.00006 -3.13597 D12 0.00445 0.00000 0.00001 0.00003 0.00004 0.00449 D13 -0.01260 0.00000 0.00000 -0.00012 -0.00012 -0.01272 D14 3.11488 0.00000 0.00000 -0.00027 -0.00028 3.11461 D15 3.13016 0.00000 -0.00001 -0.00010 -0.00010 3.13006 D16 -0.02555 0.00000 -0.00001 -0.00025 -0.00026 -0.02580 D17 2.97130 0.00000 -0.00002 -0.00201 -0.00203 2.96927 D18 -0.14665 -0.00001 -0.00004 -0.00199 -0.00203 -0.14868 D19 -0.17147 0.00000 -0.00001 -0.00204 -0.00205 -0.17352 D20 2.99377 -0.00001 -0.00003 -0.00202 -0.00205 2.99172 D21 0.00641 0.00000 0.00000 0.00005 0.00004 0.00646 D22 3.13986 0.00000 0.00000 0.00004 0.00004 3.13989 D23 -3.12114 0.00000 0.00000 0.00020 0.00020 -3.12094 D24 0.01231 0.00000 0.00000 0.00019 0.00019 0.01250 D25 0.00204 0.00000 0.00000 0.00003 0.00003 0.00207 D26 3.13747 0.00000 0.00000 -0.00007 -0.00007 3.13740 D27 -3.13137 0.00000 0.00000 0.00003 0.00003 -3.13134 D28 0.00405 0.00000 0.00000 -0.00006 -0.00006 0.00400 D29 3.13417 -0.00068 -0.00007 0.00007 0.00000 3.13416 D30 -0.09527 0.00068 0.00009 0.00007 0.00017 -0.09510 D31 -0.03161 -0.00067 -0.00005 0.00004 -0.00001 -0.03161 D32 3.02215 0.00069 0.00011 0.00005 0.00017 3.02231 D33 -0.69115 0.00268 0.00000 0.00000 0.00000 -0.69115 D34 2.53495 0.00136 -0.00016 0.00019 0.00003 2.53498 D35 2.53546 0.00136 -0.00016 0.00000 -0.00016 2.53530 D36 -0.52162 0.00004 -0.00032 0.00019 -0.00013 -0.52175 D37 3.13462 -0.00067 -0.00008 0.00024 0.00016 3.13479 D38 -0.03072 -0.00067 -0.00006 0.00019 0.00013 -0.03059 D39 -0.09431 0.00068 0.00009 0.00005 0.00014 -0.09417 D40 3.02354 0.00068 0.00011 0.00000 0.00011 3.02365 D41 -0.16258 0.00000 -0.00002 -0.00140 -0.00141 -0.16400 D42 2.97977 0.00000 -0.00002 -0.00134 -0.00136 2.97841 D43 3.00223 0.00000 -0.00004 -0.00134 -0.00138 3.00085 D44 -0.13860 0.00000 -0.00004 -0.00129 -0.00132 -0.13993 D45 3.12938 0.00000 0.00000 -0.00001 -0.00001 3.12937 D46 -0.02587 0.00000 0.00000 -0.00003 -0.00004 -0.02590 D47 -0.01297 0.00000 0.00000 -0.00007 -0.00007 -0.01303 D48 3.11497 0.00000 0.00000 -0.00009 -0.00009 3.11488 D49 -3.13155 0.00000 0.00000 0.00006 0.00006 -3.13150 D50 0.00522 0.00000 0.00000 -0.00006 -0.00006 0.00515 D51 0.01076 0.00000 0.00000 0.00011 0.00011 0.01087 D52 -3.13566 0.00000 0.00000 -0.00001 -0.00001 -3.13567 D53 0.00681 0.00000 0.00000 -0.00001 -0.00001 0.00680 D54 3.14052 0.00000 0.00000 -0.00010 -0.00010 3.14042 D55 -3.12120 0.00000 0.00000 0.00002 0.00002 -3.12118 D56 0.01251 0.00000 0.00000 -0.00007 -0.00007 0.01244 D57 0.00199 0.00000 0.00000 0.00004 0.00004 0.00203 D58 3.13734 0.00000 0.00000 0.00004 0.00004 3.13738 D59 -3.13169 0.00000 0.00000 0.00013 0.00013 -3.13156 D60 0.00366 0.00000 0.00000 0.00013 0.00013 0.00379 D61 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D62 3.13698 0.00000 0.00000 -0.00006 -0.00006 3.13692 D63 -3.13956 0.00000 0.00000 0.00000 0.00001 -3.13955 D64 0.00164 0.00000 0.00000 -0.00006 -0.00006 0.00158 D65 -0.00232 0.00000 0.00000 -0.00008 -0.00008 -0.00240 D66 -3.13906 0.00000 0.00000 0.00004 0.00004 -3.13902 D67 3.13967 0.00000 0.00000 -0.00002 -0.00002 3.13965 D68 0.00293 0.00000 0.00000 0.00010 0.00010 0.00304 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006475 0.001800 NO RMS Displacement 0.001906 0.001200 NO Predicted change in Energy=-4.452235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.653489 0.594285 0.139407 2 6 0 2.488858 0.670792 1.520887 3 6 0 1.362071 0.114622 2.155240 4 6 0 0.408250 -0.536410 1.347782 5 6 0 0.570807 -0.611287 -0.031931 6 6 0 1.693164 -0.045736 -0.645205 7 1 0 1.818537 -0.109654 -1.722633 8 1 0 -0.177950 -1.120261 -0.633485 9 1 0 -0.461025 -0.999099 1.806134 10 6 0 1.237201 0.236909 3.609975 11 6 0 0.158219 -0.062313 4.366516 12 6 0 0.092138 0.070990 5.816597 13 6 0 1.095232 -0.235442 6.668674 14 6 0 1.087809 -0.114558 8.128905 15 6 0 0.063096 0.532761 8.847586 16 6 0 0.099659 0.605751 10.236410 17 6 0 1.163495 0.042252 10.948012 18 6 0 2.192810 -0.593780 10.252755 19 6 0 2.154112 -0.668727 8.861925 20 1 0 2.958485 -1.168029 8.326362 21 1 0 3.027606 -1.032051 10.793461 22 1 0 1.190585 0.104658 12.032463 23 1 0 -0.702084 1.111447 10.768424 24 1 0 -0.762474 0.993595 8.313076 25 1 0 2.014383 -0.638324 6.243808 26 1 0 -0.875743 0.369955 6.219060 27 1 0 -0.770733 -0.354405 3.876757 28 1 0 2.116084 0.634513 4.117152 29 1 0 3.240026 1.173211 2.126251 30 1 0 3.532571 1.034334 -0.324166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393357 0.000000 3 C 2.441601 1.407614 0.000000 4 C 2.789217 2.411686 1.409115 0.000000 5 C 2.412535 2.780987 2.436547 1.391272 0.000000 6 C 1.395517 2.416298 2.824506 2.421521 1.398442 7 H 2.158673 3.402771 3.911082 3.405654 2.160310 8 H 3.399128 3.867952 3.416663 2.147075 1.086995 9 H 3.875183 3.401722 2.164701 1.086190 2.143259 10 C 3.765425 2.473699 1.465196 2.530355 3.798288 11 C 4.952367 3.750590 2.523947 3.065949 4.451734 12 C 6.250187 4.955518 3.875586 4.520970 5.907614 13 C 6.763722 5.409544 4.534847 5.373492 6.731596 14 C 8.172263 6.800413 5.984348 6.828133 8.192269 15 C 9.085499 7.719060 6.830056 7.583490 8.967298 16 C 10.414972 9.037303 8.193912 8.967021 10.350941 17 C 10.924777 9.540562 8.795311 9.647262 11.015332 18 C 10.193308 8.827927 8.170784 9.082207 10.411818 19 C 8.827620 7.469752 6.798572 7.715432 9.033871 20 H 8.380035 7.065146 6.502036 7.456756 8.710455 21 H 10.783960 9.443016 8.871738 9.814660 11.108646 22 H 11.992690 10.606567 9.878717 10.732448 12.101500 23 H 11.158105 9.792508 8.912986 9.627916 11.010709 24 H 8.867757 7.537187 6.573068 7.226814 8.601885 25 H 6.260311 4.923910 4.208186 5.153748 6.439685 26 H 7.033347 5.786525 4.646250 5.118543 6.490780 27 H 5.156849 4.150432 2.780730 2.796219 4.140478 28 H 4.014084 2.623140 2.165160 3.457913 4.599433 29 H 2.150983 1.087724 2.155960 3.398201 3.868709 30 H 1.086889 2.150748 3.421168 3.876083 3.400811 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 H 2.157733 2.488681 0.000000 9 H 3.399779 4.294149 2.458973 0.000000 10 C 4.288863 5.375385 4.674560 2.768669 0.000000 11 C 5.241535 6.311627 5.121745 2.795816 1.351329 12 C 6.658213 7.736477 6.564722 4.187469 2.491562 13 C 7.340732 8.423362 7.464946 5.162306 3.098211 14 C 8.795238 9.878603 8.910278 6.569531 4.535039 15 C 9.649086 10.734235 9.627112 7.225188 5.375743 16 C 11.016953 12.103101 11.009577 8.599969 6.733475 17 C 11.605644 12.688475 11.716739 9.343308 7.340988 18 C 10.923165 11.991012 11.153829 8.862987 6.762378 19 C 9.538664 10.604623 9.788013 7.532083 5.407761 20 H 9.129600 10.168674 9.493069 7.364439 5.213537 21 H 11.558401 12.608143 11.868381 9.640730 7.511210 22 H 12.688518 13.771090 12.798420 10.417481 8.423656 23 H 11.719523 12.801215 11.630080 9.210600 7.467866 24 H 9.346720 10.420856 9.211461 6.811901 5.166278 25 H 6.921911 7.986365 7.234345 5.094188 2.882208 26 H 7.340996 8.399979 7.047342 4.638989 3.359993 27 H 5.158896 6.173928 4.613047 2.190668 2.110124 28 H 4.829249 5.894523 5.559709 3.827660 1.089841 29 H 3.399938 4.298869 4.955675 4.303392 2.662594 30 H 2.157089 2.490448 4.301851 4.962039 4.624075 11 12 13 14 15 11 C 0.000000 12 C 1.457694 0.000000 13 C 2.491566 1.351346 0.000000 14 C 3.875879 2.524393 1.465245 0.000000 15 C 4.521410 3.066100 2.530434 1.409099 0.000000 16 C 5.908078 4.452053 3.798356 2.436568 1.391221 17 C 6.658648 5.242142 4.288881 2.824478 2.421418 18 C 6.250586 4.953205 3.765464 2.441601 2.789136 19 C 4.955807 3.751392 2.473724 1.407630 2.411665 20 H 4.974382 4.006249 2.662585 2.155973 3.398182 21 H 7.104885 5.882419 4.624124 3.421179 3.876001 22 H 7.736950 6.312267 5.375406 3.911059 3.405576 23 H 6.565231 5.121906 4.674655 3.416703 2.147090 24 H 4.187834 2.795348 2.768693 2.164594 1.086109 25 H 2.702102 2.093003 1.089799 2.164823 3.458123 26 H 2.165144 1.090022 2.110308 2.781690 2.795903 27 H 1.090016 2.165292 3.360176 4.646770 5.117761 28 H 2.093080 2.702227 2.882573 4.208637 5.157724 29 H 4.005352 4.974208 5.217092 6.505555 7.461863 30 H 5.881444 7.104476 7.513505 8.874189 9.818852 16 17 18 19 20 16 C 0.000000 17 C 1.398448 0.000000 18 C 2.412555 1.395495 0.000000 19 C 2.781058 2.416314 1.393385 0.000000 20 H 3.868781 3.399973 2.151049 1.087725 0.000000 21 H 3.400820 2.157063 1.086890 2.150774 2.471811 22 H 2.160329 1.086584 2.158618 3.402767 4.298883 23 H 1.086995 2.157733 3.399135 3.868024 4.955748 24 H 2.143107 3.399602 3.875024 3.401621 4.303293 25 H 4.599430 4.828739 4.013163 2.622019 2.347114 26 H 4.140786 5.160316 5.159021 4.152543 4.637609 27 H 6.490352 7.341745 7.035143 5.788387 5.862426 28 H 6.442990 6.922344 6.257813 4.920646 4.655776 29 H 8.715423 9.133155 8.382063 7.066912 6.633403 30 H 11.112800 11.561087 10.785034 9.443771 8.944920 21 22 23 24 25 21 H 0.000000 22 H 2.490357 0.000000 23 H 4.301836 2.488697 0.000000 24 H 4.961880 4.294006 2.458916 0.000000 25 H 4.677712 5.893996 5.559949 3.828310 0.000000 26 H 6.174698 6.175415 4.612665 2.187844 3.061056 27 H 7.920062 8.400777 7.046170 4.636605 3.666117 28 H 6.941284 7.986830 7.239403 5.101060 2.480549 29 H 8.945884 10.172269 9.499010 7.370826 4.662418 30 H 11.319301 12.610927 11.873659 9.646295 6.945571 26 27 28 29 30 26 H 0.000000 27 H 2.453998 0.000000 28 H 3.665929 3.060958 0.000000 29 H 5.859681 4.635091 2.348857 0.000000 30 H 7.917602 6.172096 4.678845 2.471722 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2912824 0.1522476 0.1466760 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1650156164 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000058 0.000098 -0.000012 Rot= 1.000000 -0.000004 0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110472215 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002042 -0.000001919 -0.000001055 2 6 -0.000000958 -0.000001655 0.000004256 3 6 0.000001491 -0.000002737 -0.000004884 4 6 -0.000000558 0.000001009 -0.000003562 5 6 0.000000595 -0.000001261 0.000002686 6 6 0.000002712 0.000002623 0.000000336 7 1 0.000001831 -0.000000100 -0.000000034 8 1 0.000000984 0.000000271 -0.000000820 9 1 0.000000636 0.000001190 0.000000739 10 6 0.000857353 -0.002437186 0.000267550 11 6 -0.000832532 0.005019381 -0.000502340 12 6 -0.000916992 -0.005011699 0.000423871 13 6 0.000894300 0.002430317 -0.000185714 14 6 0.000003316 -0.000002073 -0.000001446 15 6 -0.000004197 0.000001057 0.000002886 16 6 -0.000001221 0.000002097 -0.000002315 17 6 -0.000002760 0.000001660 0.000001072 18 6 0.000000432 -0.000002091 -0.000003433 19 6 -0.000001153 0.000001652 0.000002755 20 1 -0.000001031 -0.000000819 -0.000000655 21 1 -0.000001876 -0.000000124 0.000001229 22 1 -0.000002173 0.000000455 -0.000000125 23 1 -0.000000705 0.000000825 0.000000582 24 1 0.000001049 0.000000385 -0.000001480 25 1 -0.000000929 -0.000001260 -0.000000320 26 1 -0.000001724 0.000000038 0.000000530 27 1 -0.000000196 0.000001880 0.000000621 28 1 0.000000090 0.000000426 -0.000000914 29 1 0.000000657 -0.000000544 0.000000226 30 1 0.000001521 -0.000001796 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019381 RMS 0.000854821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002675402 RMS 0.000314545 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.72D-08 DEPred=-4.45D-08 R= 8.35D-01 Trust test= 8.35D-01 RLast= 4.99D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00197 0.00218 0.01407 0.01732 0.01806 Eigenvalues --- 0.01966 0.02020 0.02042 0.02080 0.02138 Eigenvalues --- 0.02151 0.02164 0.02179 0.02235 0.02322 Eigenvalues --- 0.02390 0.02483 0.02523 0.02575 0.02607 Eigenvalues --- 0.02647 0.02726 0.02766 0.02815 0.02850 Eigenvalues --- 0.02885 0.11778 0.11937 0.12189 0.12509 Eigenvalues --- 0.13060 0.13606 0.13895 0.14049 0.14583 Eigenvalues --- 0.15385 0.15592 0.15804 0.15903 0.15979 Eigenvalues --- 0.16210 0.17250 0.18969 0.20659 0.20858 Eigenvalues --- 0.21841 0.22152 0.22262 0.22462 0.23045 Eigenvalues --- 0.23772 0.24710 0.31891 0.32858 0.33643 Eigenvalues --- 0.34818 0.34842 0.35065 0.35088 0.35116 Eigenvalues --- 0.35137 0.35188 0.35200 0.35210 0.35227 Eigenvalues --- 0.35277 0.35325 0.35417 0.35441 0.36712 Eigenvalues --- 0.37854 0.41834 0.41913 0.42328 0.42769 Eigenvalues --- 0.44749 0.45600 0.46540 0.47770 0.48668 Eigenvalues --- 0.48799 0.58695 0.591531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.60749389D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84007 0.15993 Iteration 1 RMS(Cart)= 0.00054849 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00000 0.00000 0.00000 0.00000 2.63307 R2 2.63714 0.00000 0.00000 0.00000 -0.00001 2.63714 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66001 0.00000 0.00000 -0.00001 0.00000 2.66000 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66284 0.00000 0.00000 0.00000 0.00000 2.66284 R7 2.76882 0.00000 -0.00001 0.00002 0.00001 2.76883 R8 2.62912 0.00000 0.00000 0.00000 0.00000 2.62912 R9 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R10 2.64267 0.00000 0.00001 0.00000 0.00001 2.64268 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.55364 0.00000 0.00002 -0.00003 -0.00001 2.55363 R14 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R15 2.75464 0.00000 -0.00002 0.00003 0.00001 2.75466 R16 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R17 2.55367 0.00000 0.00001 -0.00002 -0.00001 2.55366 R18 2.05984 0.00000 0.00000 0.00000 0.00000 2.05985 R19 2.76891 0.00000 -0.00001 0.00001 0.00000 2.76891 R20 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R21 2.66281 0.00000 0.00000 0.00001 0.00001 2.66282 R22 2.66004 0.00000 0.00000 0.00000 0.00000 2.66003 R23 2.62903 0.00000 0.00000 -0.00001 -0.00001 2.62902 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64268 0.00000 0.00000 0.00000 0.00000 2.64268 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63710 0.00000 0.00000 0.00001 0.00001 2.63711 R28 2.05335 0.00000 0.00000 0.00000 0.00000 2.05334 R29 2.63312 0.00000 0.00000 0.00000 0.00000 2.63312 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09592 0.00000 0.00000 0.00000 -0.00001 2.09592 A2 2.09003 0.00000 0.00001 0.00000 0.00001 2.09003 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11730 0.00000 0.00000 0.00000 0.00001 2.11731 A5 2.08928 0.00000 0.00000 -0.00001 0.00000 2.08928 A6 2.07659 0.00000 -0.00001 0.00001 0.00000 2.07659 A7 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 A8 2.07451 -0.00001 -0.00001 -0.00003 -0.00004 2.07447 A9 2.15293 0.00001 0.00001 0.00003 0.00004 2.15297 A10 2.11069 0.00000 0.00000 0.00000 0.00000 2.11068 A11 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A12 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A13 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A14 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A15 2.09383 0.00000 -0.00001 0.00000 -0.00001 2.09382 A16 2.08427 0.00000 0.00000 0.00000 0.00000 2.08427 A17 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A18 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A19 2.22109 0.00001 0.00003 0.00003 0.00005 2.22114 A20 2.00840 0.00000 -0.00001 -0.00003 -0.00004 2.00836 A21 2.05347 0.00000 -0.00002 0.00000 -0.00001 2.05346 A22 2.18080 0.00003 0.00000 0.00000 0.00000 2.18080 A23 2.08090 0.00010 0.00002 0.00000 0.00002 2.08091 A24 2.01844 -0.00003 -0.00002 0.00000 -0.00002 2.01842 A25 2.18079 0.00003 -0.00001 0.00001 0.00000 2.18078 A26 2.01821 -0.00003 -0.00001 0.00001 0.00000 2.01820 A27 2.08117 0.00010 0.00002 -0.00001 0.00001 2.08117 A28 2.22171 0.00000 0.00002 -0.00002 0.00000 2.22171 A29 2.05338 0.00000 -0.00002 0.00002 0.00000 2.05338 A30 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A31 2.15300 0.00000 0.00000 -0.00001 -0.00001 2.15299 A32 2.07447 0.00000 0.00000 0.00001 0.00001 2.07448 A33 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 A34 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A35 2.09057 0.00000 0.00000 -0.00001 -0.00001 2.09056 A36 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A37 2.10230 0.00000 0.00000 0.00000 0.00000 2.10229 A38 2.08704 0.00000 0.00000 0.00001 0.00001 2.08705 A39 2.09382 0.00000 0.00001 -0.00001 -0.00001 2.09382 A40 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A41 2.09865 0.00000 0.00000 -0.00001 -0.00001 2.09864 A42 2.10021 0.00000 -0.00001 0.00001 0.00000 2.10021 A43 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A44 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A45 2.09002 0.00000 0.00000 0.00001 0.00001 2.09003 A46 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A47 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 A48 2.08934 0.00000 0.00000 0.00001 0.00001 2.08935 D1 -0.00272 0.00000 0.00001 0.00002 0.00003 -0.00269 D2 -3.13901 0.00000 0.00000 0.00003 0.00003 -3.13898 D3 3.13947 0.00000 0.00001 0.00001 0.00001 3.13949 D4 0.00318 0.00000 0.00000 0.00002 0.00001 0.00319 D5 -0.00392 0.00000 0.00000 -0.00002 -0.00001 -0.00394 D6 -3.13925 0.00000 -0.00001 -0.00001 -0.00002 -3.13927 D7 3.13707 0.00000 0.00001 0.00000 0.00000 3.13707 D8 0.00174 0.00000 -0.00001 0.00000 -0.00001 0.00174 D9 0.01089 0.00000 -0.00002 -0.00002 -0.00004 0.01085 D10 -3.13184 0.00000 -0.00002 0.00003 0.00001 -3.13182 D11 -3.13597 0.00000 -0.00001 -0.00003 -0.00004 -3.13601 D12 0.00449 0.00000 -0.00001 0.00002 0.00002 0.00451 D13 -0.01272 0.00000 0.00002 0.00002 0.00004 -0.01268 D14 3.11461 0.00000 0.00004 0.00004 0.00008 3.11469 D15 3.13006 0.00000 0.00002 -0.00004 -0.00002 3.13004 D16 -0.02580 0.00000 0.00004 -0.00002 0.00003 -0.02578 D17 2.96927 0.00000 0.00032 0.00021 0.00054 2.96980 D18 -0.14868 0.00000 0.00032 0.00020 0.00053 -0.14815 D19 -0.17352 0.00000 0.00033 0.00026 0.00059 -0.17293 D20 2.99172 0.00000 0.00033 0.00026 0.00058 2.99230 D21 0.00646 0.00000 -0.00001 -0.00002 -0.00002 0.00643 D22 3.13989 0.00000 -0.00001 0.00002 0.00001 3.13991 D23 -3.12094 0.00000 -0.00003 -0.00003 -0.00007 -3.12101 D24 0.01250 0.00000 -0.00003 0.00000 -0.00003 0.01247 D25 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D26 3.13740 0.00000 0.00001 0.00001 0.00002 3.13742 D27 -3.13134 0.00000 -0.00001 -0.00002 -0.00003 -3.13136 D28 0.00400 0.00000 0.00001 -0.00003 -0.00002 0.00398 D29 3.13416 -0.00067 0.00000 0.00010 0.00011 3.13427 D30 -0.09510 0.00068 -0.00003 0.00007 0.00005 -0.09505 D31 -0.03161 -0.00068 0.00000 0.00011 0.00011 -0.03150 D32 3.02231 0.00068 -0.00003 0.00008 0.00006 3.02237 D33 -0.69115 0.00268 0.00000 0.00000 0.00000 -0.69115 D34 2.53498 0.00136 0.00000 -0.00001 -0.00001 2.53497 D35 2.53530 0.00136 0.00003 0.00003 0.00006 2.53536 D36 -0.52175 0.00004 0.00002 0.00002 0.00004 -0.52171 D37 3.13479 -0.00068 -0.00003 -0.00006 -0.00008 3.13470 D38 -0.03059 -0.00068 -0.00002 0.00001 -0.00001 -0.03059 D39 -0.09417 0.00068 -0.00002 -0.00004 -0.00007 -0.09423 D40 3.02365 0.00068 -0.00002 0.00003 0.00001 3.02365 D41 -0.16400 0.00000 0.00023 0.00009 0.00031 -0.16368 D42 2.97841 0.00000 0.00022 0.00013 0.00034 2.97875 D43 3.00085 0.00000 0.00022 0.00002 0.00024 3.00109 D44 -0.13993 0.00000 0.00021 0.00006 0.00027 -0.13966 D45 3.12937 0.00000 0.00000 0.00005 0.00005 3.12942 D46 -0.02590 0.00000 0.00001 0.00004 0.00005 -0.02585 D47 -0.01303 0.00000 0.00001 0.00001 0.00002 -0.01301 D48 3.11488 0.00000 0.00001 0.00001 0.00002 3.11490 D49 -3.13150 0.00000 -0.00001 -0.00003 -0.00004 -3.13154 D50 0.00515 0.00000 0.00001 -0.00004 -0.00003 0.00512 D51 0.01087 0.00000 -0.00002 0.00000 -0.00001 0.01085 D52 -3.13567 0.00000 0.00000 -0.00001 -0.00001 -3.13567 D53 0.00680 0.00000 0.00000 -0.00002 -0.00002 0.00678 D54 3.14042 0.00000 0.00002 -0.00002 0.00000 3.14042 D55 -3.12118 0.00000 0.00000 -0.00001 -0.00001 -3.12120 D56 0.01244 0.00000 0.00001 -0.00001 0.00000 0.01244 D57 0.00203 0.00000 -0.00001 0.00001 0.00000 0.00203 D58 3.13738 0.00000 -0.00001 0.00002 0.00001 3.13739 D59 -3.13156 0.00000 -0.00002 0.00001 -0.00001 -3.13157 D60 0.00379 0.00000 -0.00002 0.00002 0.00000 0.00379 D61 -0.00421 0.00000 0.00000 0.00001 0.00001 -0.00420 D62 3.13692 0.00000 0.00001 -0.00001 0.00000 3.13692 D63 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13956 D64 0.00158 0.00000 0.00001 -0.00002 -0.00001 0.00157 D65 -0.00240 0.00000 0.00001 -0.00001 0.00000 -0.00240 D66 -3.13902 0.00000 -0.00001 0.00000 -0.00001 -3.13903 D67 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D68 0.00304 0.00000 -0.00002 0.00001 0.00000 0.00303 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-8.606357D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.653823 0.593878 0.139605 2 6 0 2.489088 0.670239 1.521081 3 6 0 1.361978 0.114505 2.155237 4 6 0 0.407901 -0.535904 1.347576 5 6 0 0.570559 -0.610631 -0.032131 6 6 0 1.693256 -0.045529 -0.645205 7 1 0 1.818695 -0.109316 -1.722633 8 1 0 -0.178403 -1.119109 -0.633850 9 1 0 -0.461678 -0.998188 1.805759 10 6 0 1.237071 0.236664 3.609983 11 6 0 0.158133 -0.062664 4.366533 12 6 0 0.092049 0.070662 5.816619 13 6 0 1.095186 -0.235637 6.668688 14 6 0 1.087801 -0.114638 8.128910 15 6 0 0.062878 0.532359 8.847590 16 6 0 0.099510 0.605534 10.236400 17 6 0 1.163616 0.042532 10.947992 18 6 0 2.193129 -0.593190 10.252738 19 6 0 2.154367 -0.668313 8.861920 20 1 0 2.958895 -1.167362 8.326353 21 1 0 3.028129 -1.031072 10.793445 22 1 0 1.190750 0.105071 12.032435 23 1 0 -0.702392 1.110973 10.768418 24 1 0 -0.762910 0.992795 8.313079 25 1 0 2.014374 -0.638428 6.243819 26 1 0 -0.875860 0.369540 6.219080 27 1 0 -0.770812 -0.354819 3.876798 28 1 0 2.115943 0.634274 4.117174 29 1 0 3.240436 1.172202 2.126600 30 1 0 3.533165 1.033572 -0.323813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393358 0.000000 3 C 2.441605 1.407612 0.000000 4 C 2.789223 2.411685 1.409117 0.000000 5 C 2.412535 2.780980 2.436543 1.391270 0.000000 6 C 1.395513 2.416293 2.824506 2.421524 1.398445 7 H 2.158669 3.402767 3.911082 3.405657 2.160314 8 H 3.399126 3.867946 3.416662 2.147074 1.086995 9 H 3.875190 3.401722 2.164704 1.086190 2.143258 10 C 3.765411 2.473671 1.465200 2.530390 3.798308 11 C 4.952418 3.750613 2.523978 3.066014 4.451809 12 C 6.250195 4.955495 3.875611 4.521066 5.907707 13 C 6.763606 5.409383 4.534867 5.373709 6.731777 14 C 8.172112 6.800223 5.984350 6.828340 8.192444 15 C 9.085472 7.719018 6.830070 7.583564 8.967364 16 C 10.414889 9.037203 8.193908 8.967117 10.351022 17 C 10.924557 9.540311 8.795287 9.647471 11.015509 18 C 10.192980 8.827552 8.170751 9.082524 10.412088 19 C 8.827308 7.469382 6.798550 7.715766 9.034153 20 H 8.379611 7.064646 6.502000 7.457188 8.710818 21 H 10.783547 9.442550 8.871699 9.815052 11.108984 22 H 11.992453 10.606303 9.878687 10.732657 12.101678 23 H 11.158102 9.792498 8.912994 9.627940 11.010730 24 H 8.867857 7.537292 6.573094 7.226753 8.601840 25 H 6.260105 4.923638 4.208210 5.154073 6.439948 26 H 7.033421 5.786578 4.646265 5.118537 6.490801 27 H 5.157011 4.150553 2.780797 2.796269 4.140585 28 H 4.013976 2.623019 2.165137 3.457947 4.599427 29 H 2.150982 1.087724 2.155957 3.398199 3.868702 30 H 1.086889 2.150754 3.421173 3.876089 3.400811 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 H 2.157733 2.488680 0.000000 9 H 3.399784 4.294153 2.458975 0.000000 10 C 4.288866 5.375387 4.674591 2.768724 0.000000 11 C 5.241605 6.311703 5.121831 2.795878 1.351323 12 C 6.658268 7.736538 6.564849 4.187607 2.491560 13 C 7.340767 8.423401 7.465226 5.162691 3.098205 14 C 8.795252 9.878620 8.910566 6.569915 4.535018 15 C 9.649107 10.734257 9.627215 7.225311 5.375750 16 C 11.016952 12.103102 11.009721 8.600149 6.733462 17 C 11.605624 12.688457 11.717060 9.343720 7.340944 18 C 10.923140 11.990991 11.154306 8.863604 6.762314 19 C 9.538654 10.604618 9.788497 7.532723 5.407703 20 H 9.129579 10.168660 9.493693 7.365262 5.213455 21 H 11.558370 12.608116 11.868979 9.641490 7.511136 22 H 12.688489 13.771063 12.798748 10.417898 8.423607 23 H 11.719532 12.801224 11.630113 9.210632 7.467872 24 H 9.346750 10.420886 9.211369 6.811752 5.166311 25 H 6.921944 7.986402 7.234753 5.094766 2.882200 26 H 7.341052 8.400044 7.047351 4.638925 3.359988 27 H 5.159051 6.174095 4.613137 2.190591 2.110127 28 H 4.829187 5.894458 5.559730 3.827754 1.089840 29 H 3.399932 4.298864 4.955668 4.303392 2.662542 30 H 2.157085 2.490441 4.301847 4.962046 4.624053 11 12 13 14 15 11 C 0.000000 12 C 1.457701 0.000000 13 C 2.491567 1.351341 0.000000 14 C 3.875883 2.524390 1.465246 0.000000 15 C 4.521394 3.066073 2.530434 1.409104 0.000000 16 C 5.908067 4.452034 3.798356 2.436572 1.391218 17 C 6.658654 5.242141 4.288882 2.824478 2.421413 18 C 6.250606 4.953220 3.765467 2.441599 2.789134 19 C 4.955831 3.751412 2.473730 1.407629 2.411668 20 H 4.974415 4.006280 2.662589 2.155969 3.398184 21 H 7.104920 5.882447 4.624134 3.421180 3.876000 22 H 7.736956 6.312266 5.375407 3.911059 3.405570 23 H 6.565215 5.121884 4.674658 3.416712 2.147093 24 H 4.187785 2.795281 2.768680 2.164592 1.086108 25 H 2.702100 2.092998 1.089799 2.164823 3.458136 26 H 2.165149 1.090023 2.110309 2.781698 2.795855 27 H 1.090015 2.165287 3.360178 4.646782 5.117705 28 H 2.093065 2.702206 2.882519 4.208559 5.157742 29 H 4.005345 4.974130 5.216769 6.505192 7.461769 30 H 5.881490 7.104462 7.513302 8.873935 9.818796 16 17 18 19 20 16 C 0.000000 17 C 1.398448 0.000000 18 C 2.412560 1.395499 0.000000 19 C 2.781064 2.416316 1.393385 0.000000 20 H 3.868788 3.399980 2.151053 1.087726 0.000000 21 H 3.400821 2.157062 1.086890 2.150778 2.471823 22 H 2.160326 1.086583 2.158623 3.402770 4.298891 23 H 1.086995 2.157731 3.399138 3.868031 4.955756 24 H 2.143105 3.399599 3.875021 3.401618 4.303288 25 H 4.599440 4.828741 4.013157 2.622011 2.347092 26 H 4.140761 5.160331 5.159064 4.152591 4.637673 27 H 6.490321 7.341777 7.035224 5.788470 5.862549 28 H 6.442961 6.922223 6.257617 4.920450 4.655497 29 H 8.715239 9.132705 8.381384 7.066228 6.632479 30 H 11.112664 11.560732 10.784502 9.443262 8.944231 21 22 23 24 25 21 H 0.000000 22 H 2.490357 0.000000 23 H 4.301833 2.488688 0.000000 24 H 4.961877 4.294001 2.458925 0.000000 25 H 4.677709 5.893999 5.559965 3.828320 0.000000 26 H 6.174760 6.175429 4.612623 2.187702 3.061056 27 H 7.920181 8.400812 7.046109 4.636455 3.666127 28 H 6.941042 7.986701 7.239427 5.101172 2.480465 29 H 8.945038 10.171802 9.498982 7.370990 4.661878 30 H 11.318624 12.610547 11.873648 9.646441 6.945222 26 27 28 29 30 26 H 0.000000 27 H 2.453979 0.000000 28 H 3.665921 3.060953 0.000000 29 H 5.859740 4.635202 2.348667 0.000000 30 H 7.917694 6.172275 4.678710 2.471726 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2912175 0.1522511 0.1466730 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1645401384 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000028 -0.000074 0.000005 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110472223 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001251 -0.000000979 -0.000000039 2 6 0.000000832 -0.000000585 0.000001090 3 6 0.000000452 0.000000028 -0.000000649 4 6 0.000000913 0.000000065 -0.000000382 5 6 0.000000477 -0.000000281 0.000000734 6 6 0.000001660 -0.000000337 0.000000120 7 1 0.000001506 -0.000000489 0.000000109 8 1 0.000000984 0.000000281 -0.000000301 9 1 0.000000460 0.000000650 -0.000000254 10 6 0.000862506 -0.002436815 0.000262607 11 6 -0.000841400 0.005021578 -0.000497345 12 6 -0.000917938 -0.005015036 0.000416905 13 6 0.000897485 0.002431236 -0.000181479 14 6 -0.000000036 -0.000000066 -0.000000145 15 6 -0.000000840 0.000000655 -0.000000419 16 6 -0.000000980 0.000000832 -0.000000599 17 6 -0.000000938 -0.000000017 -0.000000052 18 6 -0.000001440 -0.000000219 -0.000000050 19 6 -0.000001636 0.000000094 0.000000763 20 1 -0.000001163 -0.000000677 0.000000387 21 1 -0.000001842 -0.000000363 0.000000493 22 1 -0.000001435 0.000000379 -0.000000062 23 1 -0.000000705 0.000000833 -0.000000420 24 1 -0.000000198 0.000000916 -0.000000517 25 1 -0.000000339 -0.000000567 -0.000000068 26 1 -0.000000637 0.000000836 -0.000000788 27 1 -0.000000411 0.000000800 -0.000000350 28 1 0.000000650 -0.000000360 0.000000044 29 1 0.000001141 -0.000001089 0.000000337 30 1 0.000001622 -0.000001303 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021578 RMS 0.000855303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002675780 RMS 0.000314587 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.45D-09 DEPred=-8.61D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.30D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00197 0.00229 0.01407 0.01732 0.01808 Eigenvalues --- 0.01966 0.02018 0.02047 0.02081 0.02139 Eigenvalues --- 0.02151 0.02164 0.02181 0.02236 0.02329 Eigenvalues --- 0.02392 0.02486 0.02519 0.02571 0.02606 Eigenvalues --- 0.02659 0.02724 0.02766 0.02812 0.02834 Eigenvalues --- 0.02880 0.11770 0.11934 0.12191 0.12502 Eigenvalues --- 0.13060 0.13588 0.13896 0.14046 0.14516 Eigenvalues --- 0.15375 0.15557 0.15804 0.15902 0.15979 Eigenvalues --- 0.16207 0.17248 0.18984 0.20649 0.20860 Eigenvalues --- 0.21843 0.22149 0.22269 0.22479 0.23040 Eigenvalues --- 0.23800 0.24738 0.32487 0.32938 0.33628 Eigenvalues --- 0.34821 0.34846 0.35057 0.35087 0.35116 Eigenvalues --- 0.35142 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35263 0.35325 0.35418 0.35465 0.36644 Eigenvalues --- 0.37845 0.41833 0.41971 0.42331 0.42826 Eigenvalues --- 0.44754 0.45603 0.46591 0.47779 0.48626 Eigenvalues --- 0.48784 0.58652 0.594451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.59990745D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91671 0.06865 0.01464 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R2 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66000 0.00000 0.00000 0.00000 0.00000 2.66000 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66284 0.00000 0.00000 0.00000 0.00000 2.66284 R7 2.76883 0.00000 0.00000 0.00000 0.00000 2.76883 R8 2.62912 0.00000 0.00000 0.00000 0.00000 2.62912 R9 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 R10 2.64268 0.00000 0.00000 0.00000 0.00000 2.64268 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.55363 0.00000 0.00000 0.00000 0.00000 2.55363 R14 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R15 2.75466 0.00000 0.00000 0.00000 -0.00001 2.75465 R16 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R17 2.55366 0.00000 0.00000 0.00000 0.00000 2.55367 R18 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R19 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R20 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R21 2.66282 0.00000 0.00000 0.00000 0.00000 2.66282 R22 2.66003 0.00000 0.00000 0.00000 0.00000 2.66003 R23 2.62902 0.00000 0.00000 0.00000 0.00000 2.62902 R24 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R25 2.64268 0.00000 0.00000 0.00000 0.00000 2.64268 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R28 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R29 2.63312 0.00000 0.00000 0.00000 0.00000 2.63311 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A2 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A3 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A4 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A5 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A7 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 A8 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A9 2.15297 0.00000 0.00000 0.00000 0.00000 2.15297 A10 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A11 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A12 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A13 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A14 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A15 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A16 2.08427 0.00000 0.00000 0.00000 0.00000 2.08427 A17 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A18 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A19 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A20 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A21 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A22 2.18080 0.00003 0.00000 0.00000 0.00000 2.18080 A23 2.08091 0.00010 0.00000 0.00000 0.00000 2.08091 A24 2.01842 -0.00003 0.00000 0.00000 0.00000 2.01842 A25 2.18078 0.00003 0.00000 0.00000 -0.00001 2.18078 A26 2.01820 -0.00003 0.00000 0.00000 0.00000 2.01820 A27 2.08117 0.00010 0.00000 0.00000 0.00001 2.08118 A28 2.22171 0.00000 0.00000 0.00000 0.00000 2.22171 A29 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A30 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A31 2.15299 0.00000 0.00000 0.00000 0.00000 2.15299 A32 2.07448 0.00000 0.00000 0.00000 0.00000 2.07448 A33 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 A34 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A35 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A36 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A37 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A38 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A39 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A40 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A41 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A42 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A43 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A44 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A45 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A46 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A47 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A48 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 D1 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D2 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13899 D3 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D4 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D5 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D6 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D7 3.13707 0.00000 0.00000 0.00000 0.00000 3.13707 D8 0.00174 0.00000 0.00000 0.00000 0.00000 0.00173 D9 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D10 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D11 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13600 D12 0.00451 0.00000 0.00000 0.00000 0.00000 0.00451 D13 -0.01268 0.00000 0.00000 0.00000 0.00000 -0.01269 D14 3.11469 0.00000 0.00000 0.00000 0.00000 3.11468 D15 3.13004 0.00000 0.00000 0.00000 0.00000 3.13004 D16 -0.02578 0.00000 0.00000 0.00000 0.00000 -0.02578 D17 2.96980 0.00000 -0.00001 -0.00003 -0.00004 2.96976 D18 -0.14815 0.00000 -0.00001 -0.00002 -0.00003 -0.14818 D19 -0.17293 0.00000 -0.00002 -0.00003 -0.00005 -0.17297 D20 2.99230 0.00000 -0.00002 -0.00002 -0.00004 2.99227 D21 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D22 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D23 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D24 0.01247 0.00000 0.00000 0.00000 0.00000 0.01247 D25 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D26 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D27 -3.13136 0.00000 0.00000 0.00000 0.00000 -3.13136 D28 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D29 3.13427 -0.00068 -0.00001 0.00001 0.00000 3.13427 D30 -0.09505 0.00068 -0.00001 0.00000 0.00000 -0.09505 D31 -0.03150 -0.00068 -0.00001 0.00001 0.00000 -0.03150 D32 3.02237 0.00068 -0.00001 0.00000 -0.00001 3.02236 D33 -0.69115 0.00268 0.00000 0.00000 0.00000 -0.69115 D34 2.53497 0.00136 0.00000 0.00001 0.00001 2.53497 D35 2.53536 0.00136 0.00000 0.00001 0.00001 2.53537 D36 -0.52171 0.00004 0.00000 0.00002 0.00001 -0.52169 D37 3.13470 -0.00068 0.00000 0.00000 0.00000 3.13471 D38 -0.03059 -0.00068 0.00000 0.00000 0.00000 -0.03060 D39 -0.09423 0.00068 0.00000 0.00000 0.00000 -0.09423 D40 3.02365 0.00068 0.00000 -0.00001 -0.00001 3.02365 D41 -0.16368 0.00000 -0.00001 -0.00001 -0.00002 -0.16370 D42 2.97875 0.00000 -0.00001 -0.00001 -0.00002 2.97874 D43 3.00109 0.00000 0.00000 -0.00001 -0.00001 3.00108 D44 -0.13966 0.00000 0.00000 -0.00001 -0.00001 -0.13967 D45 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D46 -0.02585 0.00000 0.00000 0.00000 0.00000 -0.02586 D47 -0.01301 0.00000 0.00000 0.00000 0.00000 -0.01301 D48 3.11490 0.00000 0.00000 0.00000 0.00000 3.11490 D49 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D50 0.00512 0.00000 0.00000 0.00000 0.00000 0.00512 D51 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D52 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D53 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D54 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D55 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12119 D56 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D57 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D58 3.13739 0.00000 0.00000 0.00000 0.00000 3.13739 D59 -3.13157 0.00000 0.00000 0.00000 0.00000 -3.13157 D60 0.00379 0.00000 0.00000 0.00000 0.00000 0.00378 D61 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D62 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D63 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D64 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D65 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D66 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D67 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D68 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.967343D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4076 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4652 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3513 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4577 -DE/DX = 0.0 ! ! R16 R(11,27) 1.09 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3513 -DE/DX = 0.0 ! ! R18 R(12,26) 1.09 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4652 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4091 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4076 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3984 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0871 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.75 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3127 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7067 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9799 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7852 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8586 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3562 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9331 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7832 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2787 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4582 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5729 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9673 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4198 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3366 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2426 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2621 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.0704 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.6545 -DE/DX = 0.0 ! ! A22 A(10,11,12) 124.9506 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.2275 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.647 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.9498 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.6344 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.2425 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.2947 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.65 -DE/DX = 0.0 ! ! A30 A(14,13,25) 115.0428 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3574 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.859 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7836 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9401 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7801 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2752 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4525 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5791 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9669 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4226 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2432 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3332 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0882 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1619 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.75 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.309 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9794 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.711 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.154 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8505 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8793 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1828 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2256 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8671 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.741 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0995 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6215 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4402 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6799 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2584 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7268 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4584 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.3379 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.4769 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.1573 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.4882 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.9081 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.4464 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3686 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9035 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8207 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7142 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1192 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7611 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4138 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.228 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.5803 -DE/DX = -0.0007 ! ! D30 D(3,10,11,27) -5.446 -DE/DX = 0.0007 ! ! D31 D(28,10,11,12) -1.8048 -DE/DX = -0.0007 ! ! D32 D(28,10,11,27) 173.1689 -DE/DX = 0.0007 ! ! D33 D(10,11,12,13) -39.6 -DE/DX = 0.0027 ! ! D34 D(10,11,12,26) 145.243 -DE/DX = 0.0014 ! ! D35 D(27,11,12,13) 145.2654 -DE/DX = 0.0014 ! ! D36 D(27,11,12,26) -29.8916 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.6053 -DE/DX = -0.0007 ! ! D38 D(11,12,13,25) -1.7529 -DE/DX = -0.0007 ! ! D39 D(26,12,13,14) -5.3991 -DE/DX = 0.0007 ! ! D40 D(26,12,13,25) 173.2427 -DE/DX = 0.0007 ! ! D41 D(12,13,14,15) -9.3784 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.6701 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 171.9496 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -8.0019 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3026 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.4813 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7454 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4707 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4239 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2935 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6218 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6608 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3887 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9327 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8313 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7127 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1164 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7593 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4259 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.217 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2407 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7324 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8833 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0899 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1376 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8529 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8891 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01390886 RMS(Int)= 0.00369392 Iteration 2 RMS(Cart)= 0.00014740 RMS(Int)= 0.00369354 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369354 Iteration 1 RMS(Cart)= 0.00702528 RMS(Int)= 0.00187682 Iteration 2 RMS(Cart)= 0.00356005 RMS(Int)= 0.00209830 Iteration 3 RMS(Cart)= 0.00180689 RMS(Int)= 0.00235056 Iteration 4 RMS(Cart)= 0.00091779 RMS(Int)= 0.00250397 Iteration 5 RMS(Cart)= 0.00046636 RMS(Int)= 0.00258718 Iteration 6 RMS(Cart)= 0.00023702 RMS(Int)= 0.00263068 Iteration 7 RMS(Cart)= 0.00012047 RMS(Int)= 0.00265309 Iteration 8 RMS(Cart)= 0.00006124 RMS(Int)= 0.00266455 Iteration 9 RMS(Cart)= 0.00003113 RMS(Int)= 0.00267040 Iteration 10 RMS(Cart)= 0.00001582 RMS(Int)= 0.00267337 Iteration 11 RMS(Cart)= 0.00000804 RMS(Int)= 0.00267489 Iteration 12 RMS(Cart)= 0.00000409 RMS(Int)= 0.00267566 Iteration 13 RMS(Cart)= 0.00000208 RMS(Int)= 0.00267605 Iteration 14 RMS(Cart)= 0.00000106 RMS(Int)= 0.00267625 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.00267635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672412 0.569153 0.154594 2 6 0 2.501586 0.643179 1.535459 3 6 0 1.359111 0.109328 2.160912 4 6 0 0.395705 -0.516785 1.345130 5 6 0 0.564479 -0.589142 -0.033969 6 6 0 1.702624 -0.045917 -0.638326 7 1 0 1.832722 -0.107815 -1.715313 8 1 0 -0.191943 -1.078686 -0.642056 9 1 0 -0.486277 -0.962050 1.796457 10 6 0 1.228682 0.227964 3.615466 11 6 0 0.139219 -0.051067 4.364692 12 6 0 0.072955 0.059211 5.816716 13 6 0 1.087361 -0.226891 6.662471 14 6 0 1.085481 -0.109447 8.123000 15 6 0 0.050586 0.513195 8.848911 16 6 0 0.093362 0.583958 10.237671 17 6 0 1.173576 0.042856 10.941994 18 6 0 2.212942 -0.568466 10.239511 19 6 0 2.168068 -0.641218 8.848750 20 1 0 2.980388 -1.121219 8.307527 21 1 0 3.060396 -0.989122 10.774524 22 1 0 1.205389 0.103479 12.026419 23 1 0 -0.716494 1.070409 10.775346 24 1 0 -0.788119 0.956590 8.320096 25 1 0 2.012819 -0.608376 6.231538 26 1 0 -0.895534 0.350507 6.223328 27 1 0 -0.789870 -0.335617 3.870762 28 1 0 2.113124 0.604214 4.129270 29 1 0 3.260233 1.126138 2.147330 30 1 0 3.563695 0.991639 -0.302011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.441620 1.407635 0.000000 4 C 2.789271 2.411738 1.409138 0.000000 5 C 2.412588 2.781026 2.436556 1.391270 0.000000 6 C 1.395536 2.416307 2.824507 2.421540 1.398470 7 H 2.158684 3.402777 3.911084 3.405670 2.160332 8 H 3.399198 3.868009 3.416691 2.147084 1.087013 9 H 3.875256 3.401795 2.164749 1.086209 2.143270 10 C 3.765422 2.473685 1.465201 2.530401 3.798316 11 C 4.952440 3.750641 2.523987 3.066012 4.451807 12 C 6.251147 4.956654 3.875772 4.520069 5.906985 13 C 6.745260 5.389183 4.522269 5.369966 6.726584 14 C 8.153180 6.779933 5.972372 6.825046 8.187655 15 C 9.081203 7.714329 6.826762 7.581999 8.965757 16 C 10.407697 9.029481 8.189104 8.965508 10.349140 17 C 10.903738 9.518765 8.783294 9.644589 11.011003 18 C 10.159274 8.792719 8.151821 9.078273 10.404914 19 C 8.792480 7.432706 6.778267 7.711100 9.026455 20 H 8.332018 7.014503 6.474848 7.451235 8.700591 21 H 10.740655 9.398776 8.848462 9.810054 11.100140 22 H 11.971184 10.584500 9.866707 10.729877 12.097250 23 H 11.159585 9.793573 8.912929 9.627313 11.010736 24 H 8.876982 7.546634 6.577538 7.226509 8.602861 25 H 6.225021 4.884510 4.184785 5.147857 6.430757 26 H 7.043264 5.796740 4.652399 5.120186 6.493715 27 H 5.159061 4.152754 2.782029 2.795931 4.140708 28 H 4.013985 2.623027 2.165151 3.457977 4.599452 29 H 2.150992 1.087741 2.156004 3.398271 3.868765 30 H 1.086908 2.150767 3.421206 3.876155 3.400884 6 7 8 9 10 6 C 0.000000 7 H 1.086580 0.000000 8 H 2.157779 2.488722 0.000000 9 H 3.399818 4.294183 2.458980 0.000000 10 C 4.288868 5.375390 4.674613 2.768756 0.000000 11 C 5.241608 6.311706 5.121835 2.795883 1.351342 12 C 6.658412 7.736675 6.563590 4.185474 2.491923 13 C 7.328911 8.411718 7.464468 5.166709 3.084007 14 C 8.783265 9.866650 8.910525 6.574383 4.522412 15 C 9.646218 10.731472 9.626597 7.225073 5.371984 16 C 11.012438 12.098667 11.009734 8.601175 6.728245 17 C 11.592739 12.675354 11.718051 9.349107 7.329073 18 C 10.902331 11.969736 11.155819 8.872759 6.743962 19 C 9.517123 10.582835 9.789608 7.542103 5.387502 20 H 9.100399 10.139105 9.495290 7.378153 5.186926 21 H 11.531970 12.580935 11.871143 9.653254 7.489231 22 H 12.675384 13.757667 12.800013 10.423494 8.411906 23 H 11.720505 12.802472 11.629740 9.208927 7.467081 24 H 9.352121 10.426467 9.209666 6.806626 5.170292 25 H 6.899827 7.964637 7.233841 5.102990 2.856250 26 H 7.347780 8.406870 7.047775 4.635459 3.365747 27 H 5.160265 6.175283 4.612505 2.187997 2.111244 28 H 4.829198 5.894468 5.559769 3.827804 1.089861 29 H 3.399962 4.298889 4.955749 4.303485 2.662582 30 H 2.157131 2.490480 4.301940 4.962131 4.624080 11 12 13 14 15 11 C 0.000000 12 C 1.457713 0.000000 13 C 2.491922 1.351360 0.000000 14 C 3.876043 2.524402 1.465245 0.000000 15 C 4.520451 3.066074 2.530445 1.409126 0.000000 16 C 5.907389 4.452035 3.798364 2.436584 1.391219 17 C 6.658801 5.242148 4.288883 2.824479 2.421430 18 C 6.251522 4.953245 3.765478 2.441614 2.789182 19 C 4.956943 3.751443 2.473744 1.407653 2.411721 20 H 4.976286 4.006336 2.662628 2.156016 3.398256 21 H 7.106277 5.882488 4.624159 3.421212 3.876067 22 H 7.737098 6.312273 5.375409 3.911061 3.405583 23 H 6.564027 5.121891 4.674680 3.416741 2.147103 24 H 4.185756 2.795291 2.768713 2.164638 1.086126 25 H 2.702978 2.093042 1.089820 2.164836 3.458168 26 H 2.164833 1.090027 2.111423 2.782937 2.795586 27 H 1.090018 2.164969 3.365925 4.652915 5.119454 28 H 2.093112 2.703108 2.856577 4.185122 5.151443 29 H 4.005401 4.976090 5.190237 6.478028 7.455784 30 H 5.881529 7.105878 7.491399 8.850692 9.813777 16 17 18 19 20 16 C 0.000000 17 C 1.398472 0.000000 18 C 2.412613 1.395521 0.000000 19 C 2.781108 2.416329 1.393385 0.000000 20 H 3.868851 3.400009 2.151063 1.087744 0.000000 21 H 3.400894 2.157108 1.086908 2.150789 2.471826 22 H 2.160344 1.086584 2.158637 3.402780 4.298915 23 H 1.087013 2.157778 3.399210 3.868093 4.955836 24 H 2.143118 3.399633 3.875088 3.401691 4.303382 25 H 4.599465 4.828750 4.013164 2.622018 2.347111 26 H 4.140938 5.161558 5.161091 4.154758 4.640328 27 H 6.493323 7.348515 7.045002 5.798547 5.875108 28 H 6.433694 6.900079 6.222555 4.881354 4.602945 29 H 8.704978 9.103502 8.333780 7.016081 6.563304 30 H 11.103797 11.534319 10.741608 9.399491 8.884175 21 22 23 24 25 21 H 0.000000 22 H 2.490396 0.000000 23 H 4.301926 2.488729 0.000000 24 H 4.961963 4.294031 2.458930 0.000000 25 H 4.677725 5.894008 5.560006 3.828374 0.000000 26 H 6.177166 6.176632 4.612070 2.185249 3.062360 27 H 7.931806 8.407652 7.046671 4.633182 3.674605 28 H 6.898946 7.964904 7.238399 5.109248 2.428985 29 H 8.884973 10.142220 9.500533 7.383830 4.609266 30 H 11.263497 12.583348 11.875777 9.658170 6.903081 26 27 28 29 30 26 H 0.000000 27 H 2.452854 0.000000 28 H 3.674435 3.062267 0.000000 29 H 5.872458 4.637918 2.348691 0.000000 30 H 7.929428 6.174721 4.678729 2.471731 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2802595 0.1528216 0.1468503 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.4644529486 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.001051 -0.002316 -0.000047 Rot= 1.000000 0.000121 0.000000 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110748623 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013439 -0.000013610 0.000016250 2 6 0.000033741 0.000002946 -0.000039481 3 6 -0.000042192 0.000149244 0.000177201 4 6 -0.000011945 -0.000028078 -0.000032777 5 6 0.000001639 -0.000000106 0.000018049 6 6 -0.000008918 -0.000011795 -0.000001400 7 1 0.000000771 0.000000645 0.000002312 8 1 0.000010012 0.000007608 0.000006742 9 1 0.000014835 0.000020701 -0.000025489 10 6 0.000612822 -0.001922811 -0.000151400 11 6 -0.000493108 0.002379611 0.000198070 12 6 -0.000487668 -0.002381621 -0.000242052 13 6 0.000604601 0.001919748 0.000204126 14 6 -0.000034501 -0.000124227 -0.000184520 15 6 -0.000015497 0.000025607 0.000029606 16 6 0.000000630 0.000000276 -0.000021105 17 6 0.000005099 -0.000007762 0.000002425 18 6 0.000011524 0.000016765 -0.000011791 19 6 0.000024236 -0.000000101 0.000049204 20 1 -0.000017896 -0.000006541 0.000007487 21 1 -0.000014008 0.000005002 -0.000004940 22 1 -0.000002594 -0.000002017 -0.000001727 23 1 0.000010344 -0.000004763 -0.000006607 24 1 0.000007348 -0.000021919 0.000023865 25 1 -0.000067425 -0.000157304 0.000119775 26 1 -0.000043812 -0.000657677 0.000098331 27 1 -0.000030626 0.000656550 -0.000097655 28 1 -0.000056120 0.000162864 -0.000128927 29 1 -0.000013248 -0.000001618 -0.000006580 30 1 -0.000011483 -0.000005619 0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381621 RMS 0.000485331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001651740 RMS 0.000218384 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.00229 0.01408 0.01732 0.01808 Eigenvalues --- 0.01966 0.02018 0.02047 0.02081 0.02138 Eigenvalues --- 0.02150 0.02164 0.02180 0.02236 0.02329 Eigenvalues --- 0.02391 0.02485 0.02519 0.02571 0.02606 Eigenvalues --- 0.02658 0.02723 0.02764 0.02812 0.02833 Eigenvalues --- 0.02879 0.11761 0.11934 0.12191 0.12507 Eigenvalues --- 0.13059 0.13589 0.13893 0.14045 0.14516 Eigenvalues --- 0.15375 0.15555 0.15804 0.15903 0.15979 Eigenvalues --- 0.16209 0.17249 0.18985 0.20650 0.20860 Eigenvalues --- 0.21842 0.22149 0.22269 0.22478 0.23039 Eigenvalues --- 0.23799 0.24738 0.32490 0.32939 0.33628 Eigenvalues --- 0.34821 0.34845 0.35057 0.35087 0.35116 Eigenvalues --- 0.35142 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35263 0.35325 0.35418 0.35466 0.36645 Eigenvalues --- 0.37845 0.41833 0.41971 0.42331 0.42826 Eigenvalues --- 0.44754 0.45603 0.46591 0.47779 0.48626 Eigenvalues --- 0.48784 0.58652 0.594451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.17891792D-05 EMin= 1.97106848D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01321453 RMS(Int)= 0.00004371 Iteration 2 RMS(Cart)= 0.00015811 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001077 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00002 0.00000 -0.00010 -0.00010 2.63297 R2 2.63718 -0.00001 0.00000 0.00001 0.00001 2.63719 R3 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R4 2.66004 0.00003 0.00000 0.00023 0.00023 2.66027 R5 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66289 0.00003 0.00000 0.00021 0.00021 2.66310 R7 2.76883 -0.00013 0.00000 -0.00081 -0.00081 2.76802 R8 2.62912 -0.00003 0.00000 -0.00012 -0.00012 2.62900 R9 2.05264 -0.00003 0.00000 -0.00011 -0.00011 2.05253 R10 2.64272 -0.00002 0.00000 -0.00002 -0.00002 2.64271 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05333 R13 2.55367 0.00018 0.00000 0.00081 0.00081 2.55447 R14 2.05954 -0.00005 0.00000 -0.00007 -0.00007 2.05947 R15 2.75468 -0.00004 0.00000 -0.00164 -0.00164 2.75303 R16 2.05984 -0.00010 0.00000 -0.00032 -0.00032 2.05951 R17 2.55370 0.00017 0.00000 0.00078 0.00078 2.55448 R18 2.05985 -0.00010 0.00000 -0.00033 -0.00033 2.05953 R19 2.76891 -0.00013 0.00000 -0.00080 -0.00080 2.76811 R20 2.05946 -0.00005 0.00000 -0.00006 -0.00006 2.05940 R21 2.66286 0.00002 0.00000 0.00019 0.00019 2.66306 R22 2.66008 0.00003 0.00000 0.00022 0.00022 2.66030 R23 2.62902 -0.00002 0.00000 -0.00009 -0.00009 2.62893 R24 2.05248 -0.00003 0.00000 -0.00007 -0.00007 2.05241 R25 2.64273 -0.00001 0.00000 0.00001 0.00001 2.64274 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63715 -0.00002 0.00000 -0.00002 -0.00002 2.63713 R28 2.05335 0.00000 0.00000 -0.00001 -0.00001 2.05333 R29 2.63312 -0.00002 0.00000 -0.00012 -0.00012 2.63299 R30 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09591 0.00001 0.00000 0.00005 0.00005 2.09596 A2 2.09003 0.00000 0.00000 -0.00001 -0.00001 2.09001 A3 2.09725 -0.00001 0.00000 -0.00004 -0.00004 2.09721 A4 2.11730 0.00001 0.00000 0.00012 0.00012 2.11742 A5 2.08927 0.00000 0.00000 -0.00004 -0.00004 2.08923 A6 2.07661 -0.00001 0.00000 -0.00008 -0.00008 2.07653 A7 2.05576 -0.00003 0.00000 -0.00028 -0.00028 2.05548 A8 2.07446 0.00001 0.00000 0.00001 0.00001 2.07448 A9 2.15296 0.00002 0.00000 0.00027 0.00027 2.15323 A10 2.11067 0.00001 0.00000 0.00012 0.00012 2.11079 A11 2.09063 0.00001 0.00000 0.00007 0.00007 2.09070 A12 2.08180 -0.00002 0.00000 -0.00019 -0.00019 2.08161 A13 2.10238 0.00001 0.00000 0.00008 0.00008 2.10246 A14 2.08693 0.00000 0.00000 -0.00005 -0.00005 2.08688 A15 2.09384 -0.00001 0.00000 -0.00003 -0.00003 2.09381 A16 2.08429 0.00000 0.00000 -0.00009 -0.00009 2.08420 A17 2.10026 0.00000 0.00000 0.00003 0.00003 2.10029 A18 2.09862 0.00000 0.00000 0.00006 0.00006 2.09868 A19 2.22113 0.00000 0.00000 -0.00021 -0.00021 2.22092 A20 2.00835 -0.00010 0.00000 -0.00091 -0.00091 2.00745 A21 2.05348 0.00010 0.00000 0.00107 0.00107 2.05455 A22 2.18132 0.00044 0.00000 0.00330 0.00324 2.18456 A23 2.08271 -0.00029 0.00000 -0.00293 -0.00298 2.07973 A24 2.01792 -0.00012 0.00000 -0.00123 -0.00129 2.01663 A25 2.18129 0.00042 0.00000 0.00320 0.00315 2.18444 A26 2.01770 -0.00010 0.00000 -0.00105 -0.00110 2.01660 A27 2.08297 -0.00029 0.00000 -0.00304 -0.00310 2.07988 A28 2.22170 0.00002 0.00000 -0.00032 -0.00032 2.22139 A29 2.05339 0.00009 0.00000 0.00108 0.00108 2.05448 A30 2.00787 -0.00010 0.00000 -0.00082 -0.00082 2.00705 A31 2.15298 0.00004 0.00000 0.00028 0.00028 2.15326 A32 2.07447 -0.00001 0.00000 -0.00004 -0.00004 2.07444 A33 2.05573 -0.00003 0.00000 -0.00024 -0.00024 2.05549 A34 2.11079 0.00000 0.00000 0.00005 0.00005 2.11084 A35 2.09057 0.00001 0.00000 0.00006 0.00006 2.09063 A36 2.08174 -0.00001 0.00000 -0.00011 -0.00011 2.08163 A37 2.10228 0.00002 0.00000 0.00010 0.00010 2.10239 A38 2.08704 -0.00001 0.00000 -0.00007 -0.00007 2.08697 A39 2.09383 -0.00001 0.00000 -0.00004 -0.00004 2.09380 A40 2.08434 0.00000 0.00000 -0.00008 -0.00008 2.08426 A41 2.09863 0.00000 0.00000 0.00005 0.00005 2.09868 A42 2.10020 0.00000 0.00000 0.00003 0.00003 2.10023 A43 2.09592 0.00000 0.00000 0.00003 0.00003 2.09595 A44 2.09724 0.00000 0.00000 -0.00002 -0.00002 2.09722 A45 2.09002 0.00000 0.00000 -0.00001 -0.00001 2.09002 A46 2.11723 0.00002 0.00000 0.00014 0.00014 2.11737 A47 2.07660 -0.00001 0.00000 -0.00008 -0.00008 2.07652 A48 2.08934 -0.00001 0.00000 -0.00006 -0.00006 2.08928 D1 -0.00269 0.00001 0.00000 0.00003 0.00003 -0.00266 D2 -3.13899 0.00000 0.00000 -0.00008 -0.00008 -3.13907 D3 3.13949 0.00000 0.00000 0.00002 0.00002 3.13950 D4 0.00319 0.00000 0.00000 -0.00010 -0.00010 0.00309 D5 -0.00394 0.00000 0.00000 0.00003 0.00003 -0.00391 D6 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D7 3.13707 0.00000 0.00000 0.00005 0.00005 3.13712 D8 0.00173 0.00000 0.00000 0.00003 0.00003 0.00176 D9 0.01085 -0.00001 0.00000 0.00000 0.00000 0.01085 D10 -3.13182 -0.00002 0.00000 -0.00071 -0.00071 -3.13253 D11 -3.13600 0.00000 0.00000 0.00012 0.00012 -3.13588 D12 0.00451 -0.00002 0.00000 -0.00059 -0.00059 0.00392 D13 -0.01269 0.00000 0.00000 -0.00010 -0.00010 -0.01279 D14 3.11468 0.00000 0.00000 -0.00011 -0.00011 3.11457 D15 3.13004 0.00002 0.00000 0.00064 0.00064 3.13068 D16 -0.02578 0.00002 0.00000 0.00064 0.00064 -0.02514 D17 2.96976 -0.00003 0.00000 0.00167 0.00167 2.97143 D18 -0.14818 0.00008 0.00000 0.00378 0.00378 -0.14440 D19 -0.17297 -0.00005 0.00000 0.00091 0.00091 -0.17206 D20 2.99227 0.00006 0.00000 0.00303 0.00303 2.99529 D21 0.00643 0.00000 0.00000 0.00018 0.00018 0.00661 D22 3.13991 0.00000 0.00000 0.00011 0.00011 3.14002 D23 -3.12101 0.00000 0.00000 0.00018 0.00018 -3.12083 D24 0.01247 0.00000 0.00000 0.00011 0.00011 0.01258 D25 0.00208 0.00000 0.00000 -0.00014 -0.00014 0.00195 D26 3.13742 0.00000 0.00000 -0.00011 -0.00011 3.13731 D27 -3.13136 0.00000 0.00000 -0.00007 -0.00007 -3.13143 D28 0.00398 0.00000 0.00000 -0.00005 -0.00005 0.00393 D29 3.11834 -0.00026 0.00000 0.00912 0.00911 3.12746 D30 -0.07913 0.00031 0.00000 -0.01064 -0.01063 -0.08976 D31 -0.04743 -0.00038 0.00000 0.00694 0.00693 -0.04050 D32 3.03828 0.00018 0.00000 -0.01282 -0.01282 3.02547 D33 -0.62832 0.00165 0.00000 0.00000 0.00000 -0.62832 D34 2.56691 0.00113 0.00000 0.01973 0.01974 2.58664 D35 2.56730 0.00111 0.00000 0.01916 0.01916 2.58646 D36 -0.52066 0.00059 0.00000 0.03889 0.03890 -0.48176 D37 3.11878 -0.00023 0.00000 0.01017 0.01016 3.12894 D38 -0.04653 -0.00037 0.00000 0.00734 0.00733 -0.03920 D39 -0.07830 0.00032 0.00000 -0.01017 -0.01016 -0.08847 D40 3.03957 0.00018 0.00000 -0.01301 -0.01300 3.02657 D41 -0.16370 -0.00006 0.00000 -0.00127 -0.00127 -0.16497 D42 2.97874 -0.00005 0.00000 -0.00115 -0.00115 2.97759 D43 3.00108 0.00007 0.00000 0.00148 0.00148 3.00256 D44 -0.13967 0.00008 0.00000 0.00160 0.00160 -0.13807 D45 3.12942 0.00001 0.00000 -0.00008 -0.00008 3.12934 D46 -0.02586 0.00001 0.00000 0.00000 0.00000 -0.02586 D47 -0.01301 0.00000 0.00000 -0.00019 -0.00019 -0.01320 D48 3.11490 0.00001 0.00000 -0.00012 -0.00012 3.11478 D49 -3.13154 -0.00001 0.00000 0.00001 0.00001 -3.13152 D50 0.00512 -0.00001 0.00000 -0.00021 -0.00021 0.00491 D51 0.01085 -0.00001 0.00000 0.00013 0.00013 0.01098 D52 -3.13567 -0.00001 0.00000 -0.00009 -0.00009 -3.13577 D53 0.00678 0.00000 0.00000 0.00013 0.00013 0.00692 D54 3.14042 0.00000 0.00000 0.00006 0.00006 3.14048 D55 -3.12119 0.00000 0.00000 0.00006 0.00006 -3.12114 D56 0.01244 0.00000 0.00000 -0.00001 -0.00001 0.01243 D57 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D58 3.13739 0.00000 0.00000 -0.00003 -0.00003 3.13736 D59 -3.13157 0.00000 0.00000 0.00008 0.00008 -3.13150 D60 0.00378 0.00000 0.00000 0.00004 0.00004 0.00383 D61 -0.00420 0.00000 0.00000 -0.00007 -0.00007 -0.00427 D62 3.13692 0.00000 0.00000 0.00004 0.00004 3.13697 D63 -3.13955 0.00000 0.00000 -0.00004 -0.00004 -3.13959 D64 0.00157 0.00000 0.00000 0.00008 0.00008 0.00164 D65 -0.00240 0.00001 0.00000 0.00000 0.00000 -0.00240 D66 -3.13902 0.00001 0.00000 0.00023 0.00023 -3.13880 D67 3.13966 0.00000 0.00000 -0.00011 -0.00011 3.13955 D68 0.00303 0.00000 0.00000 0.00011 0.00011 0.00315 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.033152 0.001800 NO RMS Displacement 0.013108 0.001200 NO Predicted change in Energy=-2.601985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.669409 0.563157 0.144911 2 6 0 2.505646 0.635270 1.526682 3 6 0 1.362940 0.106981 2.156692 4 6 0 0.391934 -0.511591 1.343979 5 6 0 0.553660 -0.581887 -0.036006 6 6 0 1.692167 -0.044326 -0.644707 7 1 0 1.816761 -0.104711 -1.722423 8 1 0 -0.208638 -1.065482 -0.641476 9 1 0 -0.490533 -0.952636 1.798351 10 6 0 1.240791 0.222544 3.611781 11 6 0 0.153514 -0.053411 4.366073 12 6 0 0.087416 0.062266 5.816811 13 6 0 1.099970 -0.218984 6.667061 14 6 0 1.089555 -0.105607 8.127450 15 6 0 0.047174 0.508789 8.849866 16 6 0 0.082311 0.575753 10.238980 17 6 0 1.162072 0.039204 10.947476 18 6 0 2.208780 -0.563740 10.248683 19 6 0 2.171593 -0.632804 8.857572 20 1 0 2.989562 -1.106483 8.319327 21 1 0 3.055936 -0.980819 10.786916 22 1 0 1.187846 0.096904 12.032213 23 1 0 -0.733255 1.055772 10.773759 24 1 0 -0.791452 0.948693 8.318093 25 1 0 2.029818 -0.595151 6.241013 26 1 0 -0.886437 0.335720 6.222540 27 1 0 -0.780501 -0.322264 3.873020 28 1 0 2.129438 0.595367 4.120730 29 1 0 3.270173 1.112254 2.135887 30 1 0 3.561028 0.981223 -0.315051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393309 0.000000 3 C 2.441766 1.407757 0.000000 4 C 2.789219 2.411732 1.409250 0.000000 5 C 2.412520 2.780956 2.436677 1.391206 0.000000 6 C 1.395542 2.416305 2.824734 2.421532 1.398460 7 H 2.158702 3.402767 3.911304 3.405658 2.160353 8 H 3.399122 3.867921 3.416763 2.146978 1.086995 9 H 3.875143 3.401814 2.164847 1.086150 2.143048 10 C 3.765123 2.473426 1.464773 2.530304 3.798105 11 C 4.952584 3.750859 2.523846 3.065913 4.451707 12 C 6.252041 4.957960 3.876265 4.519764 5.906587 13 C 6.753763 5.397145 4.529772 5.377930 6.735076 14 C 8.164809 6.791491 5.980793 6.831323 8.194879 15 C 9.091496 7.725872 6.833101 7.582768 8.966873 16 C 10.420338 9.043242 8.196532 8.966561 10.350730 17 C 10.919798 9.534770 8.793340 9.650058 11.017839 18 C 10.176850 8.809032 8.163677 9.088311 10.417032 19 C 8.808439 7.447251 6.789918 7.722431 9.039691 20 H 8.349328 7.029076 6.488179 7.467064 8.718968 21 H 10.760368 9.416289 8.861733 9.822736 11.115582 22 H 11.988343 10.601538 9.877079 10.735087 12.103919 23 H 11.171087 9.806922 8.918973 9.625145 11.008591 24 H 8.884092 7.555948 6.581242 7.222956 8.599009 25 H 6.238045 4.895433 4.197546 5.164357 6.448269 26 H 7.045093 5.800606 4.652219 5.113954 6.487316 27 H 5.156031 4.149812 2.779276 2.794011 4.138583 28 H 4.012448 2.621490 2.164136 3.457546 4.598636 29 H 2.150908 1.087725 2.156048 3.398272 3.868679 30 H 1.086889 2.150697 3.421316 3.876085 3.400800 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 2.157738 2.488728 0.000000 9 H 3.399668 4.294000 2.458649 0.000000 10 C 4.288665 5.375181 4.674404 2.768946 0.000000 11 C 5.241703 6.311799 5.121620 2.795818 1.351769 12 C 6.658664 7.736832 6.562693 4.184743 2.493616 13 C 7.337790 8.420825 7.472866 5.174194 3.090229 14 C 8.793045 9.876682 8.916319 6.578118 4.530103 15 C 9.651884 10.736904 9.624414 7.221410 5.379981 16 C 11.019563 12.105639 11.007390 8.596996 6.736958 17 C 11.604598 12.687619 11.721902 9.349938 7.338408 18 C 10.917995 11.986316 11.166522 8.879507 6.753052 19 C 9.532547 10.599107 9.802276 7.551278 5.395956 20 H 9.119503 10.159516 9.514524 7.393096 5.194758 21 H 11.550710 12.601059 11.885822 9.662947 7.498360 22 H 12.687734 13.770483 12.803270 10.423552 8.421536 23 H 11.724942 12.806399 11.622501 9.200574 7.475631 24 H 9.353408 10.427099 9.201655 6.797988 5.177516 25 H 6.915964 7.981368 7.252624 5.120274 2.864271 26 H 7.345251 8.403791 7.038288 4.624938 3.369566 27 H 5.157635 6.172689 4.610865 2.187625 2.109665 28 H 4.828023 5.893243 5.559103 3.828056 1.089825 29 H 3.399924 4.298833 4.955644 4.303558 2.662374 30 H 2.157096 2.490465 4.301853 4.961998 4.623754 11 12 13 14 15 11 C 0.000000 12 C 1.456843 0.000000 13 C 2.493539 1.351773 0.000000 14 C 3.876449 2.524187 1.464821 0.000000 15 C 4.520152 3.066011 2.530350 1.409229 0.000000 16 C 5.906941 4.451884 3.798137 2.436667 1.391171 17 C 6.658876 5.242055 4.288644 2.824672 2.421461 18 C 6.252172 4.953136 3.765147 2.441757 2.789185 19 C 4.958013 3.751418 2.473451 1.407771 2.411732 20 H 4.977986 4.006371 2.662367 2.156060 3.398268 21 H 7.107135 5.882353 4.623787 3.421316 3.876048 22 H 7.737063 6.312161 5.375162 3.911246 3.405601 23 H 6.563161 5.121708 4.674472 3.416780 2.147003 24 H 4.185168 2.795456 2.768908 2.164736 1.086089 25 H 2.707286 2.094055 1.089787 2.163884 3.457698 26 H 2.163190 1.089855 2.109765 2.779928 2.793640 27 H 1.089848 2.163207 3.369496 4.652336 5.113188 28 H 2.094130 2.707534 2.864747 4.198396 5.167983 29 H 4.005754 4.978114 5.197453 6.491311 7.471908 30 H 5.881712 7.107052 7.499813 8.863702 9.826804 16 17 18 19 20 16 C 0.000000 17 C 1.398476 0.000000 18 C 2.412553 1.395512 0.000000 19 C 2.781007 2.416284 1.393321 0.000000 20 H 3.868732 3.399924 2.150954 1.087728 0.000000 21 H 3.400823 2.157070 1.086887 2.150709 2.471678 22 H 2.160368 1.086577 2.158643 3.402731 4.298818 23 H 1.086993 2.157742 3.399132 3.867972 4.955698 24 H 2.142977 3.399570 3.875051 3.401735 4.303465 25 H 4.598645 4.827648 4.011787 2.620668 2.345626 26 H 4.138584 5.158423 5.157443 4.151262 4.636791 27 H 6.486626 7.345214 7.045792 5.801469 5.882008 28 H 6.451673 6.917338 6.237117 4.893654 4.611326 29 H 8.724128 9.123575 8.351824 7.030872 6.575445 30 H 11.119957 11.553653 10.761411 9.416614 8.901550 21 22 23 24 25 21 H 0.000000 22 H 2.490384 0.000000 23 H 4.301842 2.488728 0.000000 24 H 4.961904 4.293932 2.458688 0.000000 25 H 4.676205 5.892865 5.559308 3.828482 0.000000 26 H 6.173257 6.173491 4.610372 2.185429 3.061275 27 H 7.934349 8.403721 7.037145 4.623215 3.685071 28 H 6.912366 7.982896 7.257394 5.125845 2.433692 29 H 8.903211 10.163872 9.520686 7.398866 4.615817 30 H 11.285318 12.604323 11.891515 9.668315 6.914588 26 27 28 29 30 26 H 0.000000 27 H 2.442214 0.000000 28 H 3.685176 3.061234 0.000000 29 H 5.880574 4.635023 2.346924 0.000000 30 H 7.933267 6.171540 4.677017 2.471611 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2923951 0.1525206 0.1465319 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2548433985 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000865 -0.000483 0.000041 Rot= 1.000000 0.000043 -0.000003 0.000045 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110774341 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000252 -0.000001486 -0.000001716 2 6 0.000003070 0.000000838 0.000002441 3 6 0.000002831 0.000002422 -0.000006950 4 6 -0.000001841 0.000000308 0.000004494 5 6 0.000001715 0.000000709 -0.000006876 6 6 -0.000001224 -0.000001358 0.000002266 7 1 0.000001045 -0.000000844 -0.000000117 8 1 0.000000348 -0.000000211 0.000000268 9 1 0.000000432 -0.000000725 -0.000000106 10 6 0.000595365 -0.001892564 0.000195551 11 6 -0.000608366 0.003913374 -0.000362600 12 6 -0.000651231 -0.003906358 0.000299181 13 6 0.000624707 0.001890547 -0.000131735 14 6 -0.000004403 -0.000003630 0.000000355 15 6 -0.000000259 -0.000001807 -0.000000854 16 6 0.000001437 0.000001953 0.000001840 17 6 -0.000002801 0.000001333 0.000000576 18 6 0.000000186 -0.000000165 0.000001999 19 6 0.000004520 -0.000001240 -0.000001231 20 1 -0.000001879 0.000000354 -0.000000470 21 1 -0.000000152 -0.000000650 -0.000000787 22 1 -0.000003009 0.000001237 0.000000781 23 1 -0.000000889 0.000000816 0.000000731 24 1 -0.000002614 0.000002269 -0.000000844 25 1 0.000004976 0.000008137 -0.000003232 26 1 0.000014030 0.000003428 0.000010113 27 1 0.000015124 -0.000004943 -0.000009460 28 1 0.000007327 -0.000011039 0.000005277 29 1 0.000000822 -0.000000464 -0.000000027 30 1 0.000000983 -0.000000242 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913374 RMS 0.000662880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002060430 RMS 0.000242329 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-05 DEPred=-2.60D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 1.1345D+00 1.6961D-01 Trust test= 9.88D-01 RLast= 5.65D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00229 0.01409 0.01732 0.01808 Eigenvalues --- 0.01966 0.02018 0.02047 0.02081 0.02138 Eigenvalues --- 0.02151 0.02164 0.02181 0.02236 0.02332 Eigenvalues --- 0.02392 0.02486 0.02517 0.02571 0.02606 Eigenvalues --- 0.02665 0.02723 0.02763 0.02812 0.02834 Eigenvalues --- 0.02880 0.11762 0.11934 0.12191 0.12504 Eigenvalues --- 0.13060 0.13588 0.13909 0.14047 0.14524 Eigenvalues --- 0.15381 0.15556 0.15805 0.15904 0.15982 Eigenvalues --- 0.16293 0.17252 0.18990 0.20650 0.20860 Eigenvalues --- 0.21843 0.22149 0.22269 0.22478 0.23039 Eigenvalues --- 0.23800 0.24738 0.32488 0.32939 0.33628 Eigenvalues --- 0.34822 0.34847 0.35057 0.35087 0.35116 Eigenvalues --- 0.35141 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35260 0.35325 0.35417 0.35466 0.36644 Eigenvalues --- 0.37845 0.41833 0.41972 0.42331 0.42827 Eigenvalues --- 0.44754 0.45603 0.46591 0.47779 0.48626 Eigenvalues --- 0.48784 0.58653 0.594571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.57787492D-08 EMin= 1.97139587D-03 Quartic linear search produced a step of -0.00753. Iteration 1 RMS(Cart)= 0.00050614 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00000 0.00000 0.00001 0.00001 2.63298 R2 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66310 0.00000 0.00000 0.00000 0.00000 2.66310 R7 2.76802 0.00001 0.00001 0.00002 0.00003 2.76805 R8 2.62900 0.00000 0.00000 0.00001 0.00001 2.62901 R9 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R10 2.64271 0.00000 0.00000 -0.00001 -0.00001 2.64270 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.55447 -0.00001 -0.00001 -0.00001 -0.00002 2.55446 R14 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 R15 2.75303 0.00002 0.00001 0.00006 0.00007 2.75311 R16 2.05951 -0.00001 0.00000 -0.00003 -0.00003 2.05948 R17 2.55448 -0.00001 -0.00001 0.00000 -0.00001 2.55447 R18 2.05953 -0.00001 0.00000 -0.00003 -0.00003 2.05950 R19 2.76811 0.00000 0.00001 0.00000 0.00001 2.76812 R20 2.05940 0.00000 0.00000 0.00001 0.00001 2.05941 R21 2.66306 0.00000 0.00000 0.00001 0.00001 2.66306 R22 2.66030 0.00000 0.00000 0.00001 0.00001 2.66031 R23 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R24 2.05241 0.00000 0.00000 0.00001 0.00001 2.05242 R25 2.64274 0.00000 0.00000 0.00000 0.00000 2.64274 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63713 0.00000 0.00000 0.00001 0.00001 2.63714 R28 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R29 2.63299 0.00000 0.00000 0.00000 0.00000 2.63300 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09596 0.00000 0.00000 0.00001 0.00001 2.09596 A2 2.09001 0.00000 0.00000 -0.00001 -0.00001 2.09000 A3 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A4 2.11742 0.00000 0.00000 -0.00001 -0.00001 2.11741 A5 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A6 2.07653 0.00000 0.00000 0.00001 0.00001 2.07654 A7 2.05548 0.00000 0.00000 0.00001 0.00001 2.05549 A8 2.07448 0.00000 0.00000 0.00001 0.00001 2.07448 A9 2.15323 0.00000 0.00000 -0.00001 -0.00002 2.15321 A10 2.11079 0.00000 0.00000 0.00000 0.00000 2.11079 A11 2.09070 0.00000 0.00000 0.00001 0.00000 2.09071 A12 2.08161 0.00000 0.00000 -0.00001 0.00000 2.08161 A13 2.10246 0.00000 0.00000 -0.00001 -0.00001 2.10246 A14 2.08688 0.00000 0.00000 -0.00001 -0.00001 2.08687 A15 2.09381 0.00000 0.00000 0.00001 0.00001 2.09382 A16 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A17 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10029 A18 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A19 2.22092 0.00000 0.00000 0.00000 0.00000 2.22092 A20 2.00745 0.00000 0.00001 -0.00001 0.00000 2.00745 A21 2.05455 0.00000 -0.00001 0.00001 0.00000 2.05455 A22 2.18456 -0.00001 -0.00002 -0.00015 -0.00018 2.18439 A23 2.07973 0.00006 0.00002 -0.00004 -0.00002 2.07971 A24 2.01663 0.00001 0.00001 0.00019 0.00020 2.01683 A25 2.18444 0.00000 -0.00002 -0.00011 -0.00014 2.18430 A26 2.01660 0.00001 0.00001 0.00017 0.00017 2.01677 A27 2.07988 0.00006 0.00002 -0.00006 -0.00004 2.07984 A28 2.22139 0.00000 0.00000 0.00003 0.00003 2.22142 A29 2.05448 0.00000 -0.00001 0.00000 -0.00001 2.05447 A30 2.00705 0.00000 0.00001 -0.00002 -0.00002 2.00703 A31 2.15326 0.00000 0.00000 0.00004 0.00003 2.15330 A32 2.07444 0.00000 0.00000 -0.00002 -0.00002 2.07441 A33 2.05549 0.00000 0.00000 -0.00001 -0.00001 2.05548 A34 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A35 2.09063 0.00000 0.00000 0.00002 0.00002 2.09065 A36 2.08163 0.00000 0.00000 -0.00002 -0.00002 2.08161 A37 2.10239 0.00000 0.00000 0.00001 0.00001 2.10239 A38 2.08697 0.00000 0.00000 0.00001 0.00001 2.08698 A39 2.09380 0.00000 0.00000 -0.00002 -0.00002 2.09378 A40 2.08426 0.00000 0.00000 0.00000 0.00000 2.08425 A41 2.09868 0.00000 0.00000 -0.00002 -0.00002 2.09865 A42 2.10023 0.00000 0.00000 0.00003 0.00003 2.10026 A43 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A44 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A45 2.09002 0.00000 0.00000 -0.00001 -0.00001 2.09001 A46 2.11737 0.00000 0.00000 0.00001 0.00001 2.11738 A47 2.07652 0.00000 0.00000 -0.00002 -0.00002 2.07650 A48 2.08928 0.00000 0.00000 0.00001 0.00001 2.08929 D1 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D2 -3.13907 0.00000 0.00000 0.00001 0.00001 -3.13906 D3 3.13950 0.00000 0.00000 -0.00001 -0.00001 3.13950 D4 0.00309 0.00000 0.00000 0.00001 0.00001 0.00310 D5 -0.00391 0.00000 0.00000 0.00001 0.00001 -0.00390 D6 -3.13926 0.00000 0.00000 0.00001 0.00001 -3.13925 D7 3.13712 0.00000 0.00000 0.00001 0.00001 3.13713 D8 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D9 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D10 -3.13253 0.00000 0.00001 0.00004 0.00004 -3.13249 D11 -3.13588 0.00000 0.00000 -0.00002 -0.00002 -3.13591 D12 0.00392 0.00000 0.00000 0.00002 0.00003 0.00394 D13 -0.01279 0.00000 0.00000 0.00001 0.00001 -0.01278 D14 3.11457 0.00000 0.00000 -0.00001 -0.00001 3.11457 D15 3.13068 0.00000 0.00000 -0.00004 -0.00004 3.13064 D16 -0.02514 0.00000 0.00000 -0.00005 -0.00006 -0.02520 D17 2.97143 0.00000 -0.00001 -0.00007 -0.00008 2.97135 D18 -0.14440 0.00000 -0.00003 -0.00017 -0.00020 -0.14460 D19 -0.17206 0.00000 -0.00001 -0.00002 -0.00003 -0.17209 D20 2.99529 0.00000 -0.00002 -0.00013 -0.00015 2.99514 D21 0.00661 0.00000 0.00000 0.00000 -0.00001 0.00660 D22 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D23 -3.12083 0.00000 0.00000 0.00001 0.00001 -3.12082 D24 0.01258 0.00000 0.00000 0.00002 0.00002 0.01259 D25 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D26 3.13731 0.00000 0.00000 -0.00001 -0.00001 3.13731 D27 -3.13143 0.00000 0.00000 -0.00001 -0.00001 -3.13144 D28 0.00393 0.00000 0.00000 -0.00001 -0.00001 0.00392 D29 3.12746 -0.00052 -0.00007 0.00023 0.00016 3.12762 D30 -0.08976 0.00053 0.00008 0.00012 0.00020 -0.08955 D31 -0.04050 -0.00051 -0.00005 0.00034 0.00028 -0.04022 D32 3.02547 0.00053 0.00010 0.00023 0.00033 3.02580 D33 -0.62832 0.00206 0.00000 0.00000 0.00000 -0.62832 D34 2.58664 0.00105 -0.00015 0.00011 -0.00004 2.58661 D35 2.58646 0.00105 -0.00014 0.00011 -0.00004 2.58642 D36 -0.48176 0.00003 -0.00029 0.00022 -0.00007 -0.48183 D37 3.12894 -0.00052 -0.00008 0.00016 0.00009 3.12903 D38 -0.03920 -0.00051 -0.00006 0.00032 0.00026 -0.03894 D39 -0.08847 0.00053 0.00008 0.00006 0.00014 -0.08833 D40 3.02657 0.00053 0.00010 0.00021 0.00031 3.02688 D41 -0.16497 0.00000 0.00001 0.00057 0.00058 -0.16440 D42 2.97759 0.00000 0.00001 0.00059 0.00060 2.97819 D43 3.00256 0.00000 -0.00001 0.00042 0.00040 3.00296 D44 -0.13807 0.00000 -0.00001 0.00044 0.00043 -0.13764 D45 3.12934 0.00000 0.00000 0.00007 0.00007 3.12941 D46 -0.02586 0.00000 0.00000 0.00008 0.00008 -0.02578 D47 -0.01320 0.00000 0.00000 0.00005 0.00005 -0.01316 D48 3.11478 0.00000 0.00000 0.00006 0.00006 3.11484 D49 -3.13152 0.00000 0.00000 -0.00005 -0.00005 -3.13157 D50 0.00491 0.00000 0.00000 -0.00005 -0.00004 0.00487 D51 0.01098 0.00000 0.00000 -0.00003 -0.00003 0.01095 D52 -3.13577 0.00000 0.00000 -0.00002 -0.00002 -3.13579 D53 0.00692 0.00000 0.00000 -0.00004 -0.00004 0.00688 D54 3.14048 0.00000 0.00000 0.00000 -0.00001 3.14048 D55 -3.12114 0.00000 0.00000 -0.00005 -0.00005 -3.12118 D56 0.01243 0.00000 0.00000 -0.00001 -0.00001 0.01241 D57 0.00203 0.00000 0.00000 0.00001 0.00001 0.00204 D58 3.13736 0.00000 0.00000 0.00004 0.00004 3.13740 D59 -3.13150 0.00000 0.00000 -0.00002 -0.00003 -3.13152 D60 0.00383 0.00000 0.00000 0.00000 0.00000 0.00383 D61 -0.00427 0.00000 0.00000 0.00001 0.00001 -0.00426 D62 3.13697 0.00000 0.00000 0.00001 0.00001 3.13697 D63 -3.13959 0.00000 0.00000 -0.00002 -0.00002 -3.13961 D64 0.00164 0.00000 0.00000 -0.00002 -0.00002 0.00162 D65 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D66 -3.13880 0.00000 0.00000 -0.00001 -0.00001 -3.13881 D67 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D68 0.00315 0.00000 0.00000 0.00000 0.00000 0.00314 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.222163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4648 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3518 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4568 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0898 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3518 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0899 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4648 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4092 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4078 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3912 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0896 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7488 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3192 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7039 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9763 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7702 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8587 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.371 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9392 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7883 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4623 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5693 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9667 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4156 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3379 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2456 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2492 -DE/DX = 0.0 ! ! A20 A(3,10,28) 115.0182 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7171 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.1661 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.1596 -DE/DX = 0.0001 ! ! A24 A(12,11,27) 115.5446 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.159 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.5426 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.1681 -DE/DX = 0.0001 ! ! A28 A(12,13,14) 127.2761 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7128 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.9955 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3728 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8565 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7707 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9425 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7844 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2686 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4578 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5748 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9658 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4192 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2453 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3345 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0891 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1618 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7491 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3165 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9759 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1521 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8554 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8803 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.177 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2239 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8666 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7435 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.1008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6217 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.481 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6729 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2244 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7329 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4519 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.3748 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.4404 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.2506 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.2735 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.8583 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.6177 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3786 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9097 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8104 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7207 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1116 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7547 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4176 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2254 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.1902 -DE/DX = -0.0005 ! ! D30 D(3,10,11,27) -5.1426 -DE/DX = 0.0005 ! ! D31 D(28,10,11,12) -2.3207 -DE/DX = -0.0005 ! ! D32 D(28,10,11,27) 173.3466 -DE/DX = 0.0005 ! ! D33 D(10,11,12,13) -36.0001 -DE/DX = 0.0021 ! ! D34 D(10,11,12,26) 148.2038 -DE/DX = 0.001 ! ! D35 D(27,11,12,13) 148.1933 -DE/DX = 0.001 ! ! D36 D(27,11,12,26) -27.6029 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.2752 -DE/DX = -0.0005 ! ! D38 D(11,12,13,25) -2.246 -DE/DX = -0.0005 ! ! D39 D(26,12,13,14) -5.0689 -DE/DX = 0.0005 ! ! D40 D(26,12,13,25) 173.4099 -DE/DX = 0.0005 ! ! D41 D(12,13,14,15) -9.4521 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.6031 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.0338 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.911 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.2981 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.4816 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7565 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4637 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4229 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2816 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6292 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6663 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3963 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9363 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8279 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7121 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1166 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7576 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4216 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2194 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2448 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.735 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8855 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0942 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1375 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8399 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8827 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370611 RMS(Int)= 0.00369422 Iteration 2 RMS(Cart)= 0.00014977 RMS(Int)= 0.00369385 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369385 Iteration 1 RMS(Cart)= 0.00692588 RMS(Int)= 0.00187708 Iteration 2 RMS(Cart)= 0.00351062 RMS(Int)= 0.00209858 Iteration 3 RMS(Cart)= 0.00178204 RMS(Int)= 0.00235088 Iteration 4 RMS(Cart)= 0.00090523 RMS(Int)= 0.00250433 Iteration 5 RMS(Cart)= 0.00045999 RMS(Int)= 0.00258756 Iteration 6 RMS(Cart)= 0.00023378 RMS(Int)= 0.00263107 Iteration 7 RMS(Cart)= 0.00011883 RMS(Int)= 0.00265348 Iteration 8 RMS(Cart)= 0.00006040 RMS(Int)= 0.00266495 Iteration 9 RMS(Cart)= 0.00003070 RMS(Int)= 0.00267079 Iteration 10 RMS(Cart)= 0.00001561 RMS(Int)= 0.00267377 Iteration 11 RMS(Cart)= 0.00000793 RMS(Int)= 0.00267528 Iteration 12 RMS(Cart)= 0.00000403 RMS(Int)= 0.00267605 Iteration 13 RMS(Cart)= 0.00000205 RMS(Int)= 0.00267645 Iteration 14 RMS(Cart)= 0.00000104 RMS(Int)= 0.00267664 Iteration 15 RMS(Cart)= 0.00000053 RMS(Int)= 0.00267675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686999 0.537883 0.158971 2 6 0 2.517698 0.607464 1.540208 3 6 0 1.360362 0.101680 2.161973 4 6 0 0.380178 -0.491746 1.341523 5 6 0 0.547481 -0.559476 -0.037933 6 6 0 1.700712 -0.044430 -0.638370 7 1 0 1.829549 -0.102773 -1.715701 8 1 0 -0.222148 -1.023475 -0.649466 9 1 0 -0.514146 -0.915266 1.789383 10 6 0 1.233192 0.213501 3.616940 11 6 0 0.136154 -0.041694 4.364392 12 6 0 0.069904 0.050928 5.816832 13 6 0 1.092703 -0.210124 6.661260 14 6 0 1.087301 -0.100454 8.121964 15 6 0 0.035152 0.488700 8.851265 16 6 0 0.076042 0.553214 10.240339 17 6 0 1.171269 0.039371 10.941938 18 6 0 2.227598 -0.538326 10.236272 19 6 0 2.184706 -0.604959 8.845203 20 1 0 3.010284 -1.058913 8.301571 21 1 0 3.086714 -0.937560 10.769091 22 1 0 1.201370 0.095103 12.026669 23 1 0 -0.747302 1.013556 10.780511 24 1 0 -0.815945 0.910889 8.324930 25 1 0 2.028437 -0.564715 6.229572 26 1 0 -0.904303 0.316996 6.226565 27 1 0 -0.797903 -0.302684 3.867240 28 1 0 2.127242 0.564248 4.132136 29 1 0 3.289382 1.064806 2.155453 30 1 0 3.589997 0.938254 -0.294532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393313 0.000000 3 C 2.441774 1.407777 0.000000 4 C 2.789263 2.411790 1.409274 0.000000 5 C 2.412573 2.781014 2.436697 1.391214 0.000000 6 C 1.395565 2.416327 2.824732 2.421545 1.398478 7 H 2.158716 3.402783 3.911304 3.405671 2.160366 8 H 3.399198 3.867996 3.416797 2.146991 1.087013 9 H 3.875205 3.401893 2.164898 1.086169 2.143063 10 C 3.765147 2.473455 1.464788 2.530322 3.798130 11 C 4.952604 3.750890 2.523864 3.065914 4.451713 12 C 6.252816 4.958926 3.876319 4.518756 5.905840 13 C 6.736547 5.378126 4.518014 5.374626 6.730416 14 C 8.147133 6.772496 5.969666 6.828435 8.190606 15 C 9.087942 7.721962 6.830270 7.581329 8.965434 16 C 10.413996 9.036421 8.192274 8.965119 10.349068 17 C 10.900383 9.514627 8.782222 9.647584 11.013868 18 C 10.145012 8.776020 8.145920 9.084695 10.410693 19 C 8.775479 7.412409 6.770853 7.718443 9.032867 20 H 8.303988 6.981081 6.462498 7.461997 8.709889 21 H 10.719671 9.374602 8.839841 9.818509 11.107763 22 H 11.968517 10.581167 9.865979 10.732711 12.100027 23 H 11.173084 9.808585 8.919247 9.624534 11.008616 24 H 8.893404 7.565560 6.585831 7.222608 8.599906 25 H 6.204968 4.858345 4.175616 5.158983 6.440100 26 H 7.054214 5.810026 4.657894 5.115427 6.489978 27 H 5.157748 4.151706 2.780208 2.793362 4.138403 28 H 4.012489 2.621529 2.164167 3.457583 4.598683 29 H 2.150919 1.087743 2.156102 3.398353 3.868754 30 H 1.086907 2.150702 3.421337 3.876146 3.400874 6 7 8 9 10 6 C 0.000000 7 H 1.086575 0.000000 8 H 2.157787 2.488777 0.000000 9 H 3.399697 4.294027 2.458649 0.000000 10 C 4.288679 5.375196 4.674435 2.768984 0.000000 11 C 5.241706 6.311802 5.121625 2.795834 1.351777 12 C 6.658699 7.736862 6.561452 4.182702 2.493832 13 C 7.326782 8.409991 7.472422 5.178260 3.076862 14 C 8.781963 9.865627 8.916536 6.582563 4.518307 15 C 9.649430 10.734546 9.623761 7.221013 5.376727 16 C 11.015582 12.101735 11.007394 8.597872 6.732296 17 C 11.592708 12.675542 11.723136 9.355278 7.327329 18 C 10.898596 11.966529 11.168524 8.888711 6.735699 19 C 9.512445 10.578801 9.803920 7.560734 5.376801 20 H 9.092123 10.131835 9.516877 7.406135 5.169416 21 H 11.526007 12.575665 11.888624 9.674805 7.477549 22 H 12.675647 13.758143 12.804766 10.429088 8.410623 23 H 11.726166 12.807875 11.621947 9.198647 7.475239 24 H 9.358790 10.432661 9.199682 6.792591 5.181745 25 H 6.895414 7.961176 7.252363 5.128635 2.839697 26 H 7.351467 8.410098 7.038608 4.621610 3.374869 27 H 5.158518 6.173549 4.609954 2.184781 2.110556 28 H 4.828059 5.893280 5.559157 3.828105 1.089852 29 H 3.399959 4.298859 4.955737 4.303664 2.662439 30 H 2.157148 2.490509 4.301954 4.962079 4.623787 11 12 13 14 15 11 C 0.000000 12 C 1.456898 0.000000 13 C 2.493784 1.351786 0.000000 14 C 3.876530 2.524212 1.464825 0.000000 15 C 4.519243 3.066046 2.530393 1.409255 0.000000 16 C 5.906292 4.451936 3.798169 2.436686 1.391172 17 C 6.658990 5.242123 4.288662 2.824686 2.421481 18 C 6.252980 4.953212 3.765158 2.441783 2.789237 19 C 4.958982 3.751481 2.473454 1.407799 2.411785 20 H 4.979633 4.006433 2.662364 2.156100 3.398335 21 H 7.108344 5.882441 4.623799 3.421356 3.876119 22 H 7.737176 6.312229 5.375182 3.911262 3.405609 23 H 6.562060 5.121776 4.674531 3.416820 2.147021 24 H 4.183273 2.795499 2.769008 2.164800 1.086112 25 H 2.707986 2.094093 1.089811 2.163891 3.457766 26 H 2.163076 1.089841 2.110651 2.780880 2.793047 27 H 1.089834 2.163109 3.374834 4.658065 5.114760 28 H 2.094169 2.708198 2.840139 4.176366 5.162628 29 H 4.005821 4.979828 5.172345 6.465775 7.466982 30 H 5.881743 7.108247 7.479191 8.841935 9.822659 16 17 18 19 20 16 C 0.000000 17 C 1.398499 0.000000 18 C 2.412607 1.395539 0.000000 19 C 2.781049 2.416301 1.393324 0.000000 20 H 3.868792 3.399962 2.150971 1.087745 0.000000 21 H 3.400901 2.157127 1.086905 2.150717 2.471684 22 H 2.160371 1.086579 2.158680 3.402758 4.298869 23 H 1.087013 2.157780 3.399201 3.868033 4.955777 24 H 2.142980 3.399603 3.875127 3.401821 4.303568 25 H 4.598680 4.827634 4.011733 2.620604 2.345514 26 H 4.138509 5.159440 5.159277 4.153221 4.639264 27 H 6.489432 7.351598 7.055051 5.810976 5.893849 28 H 6.443421 6.896577 6.203726 4.856269 4.560549 29 H 8.715082 9.096167 8.306447 6.982921 6.508675 30 H 11.112139 11.528942 10.720739 9.375026 8.844079 21 22 23 24 25 21 H 0.000000 22 H 2.490465 0.000000 23 H 4.301937 2.488732 0.000000 24 H 4.961999 4.293942 2.458685 0.000000 25 H 4.676130 5.892854 5.559381 3.828635 0.000000 26 H 6.175489 6.174488 4.609585 2.182579 3.062416 27 H 7.945367 8.410208 7.037639 4.619965 3.692895 28 H 6.872058 7.962473 7.257118 5.134397 2.384021 29 H 8.845638 10.136125 9.523081 7.412142 4.565498 30 H 11.232797 12.578889 11.894302 9.680300 6.874687 26 27 28 29 30 26 H 0.000000 27 H 2.441667 0.000000 28 H 3.692970 3.062388 0.000000 29 H 5.892382 4.637472 2.346999 0.000000 30 H 7.944143 6.173649 4.677064 2.471601 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2824983 0.1530585 0.1466880 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.5367112209 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000970 -0.002302 -0.000049 Rot= 1.000000 0.000118 0.000001 -0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110972132 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010013 -0.000016616 0.000016349 2 6 0.000038968 0.000002052 -0.000040451 3 6 -0.000043308 0.000156149 0.000173236 4 6 -0.000013053 -0.000024690 -0.000032742 5 6 -0.000004061 -0.000000916 0.000018222 6 6 -0.000004004 -0.000007161 -0.000000126 7 1 0.000000311 0.000000650 0.000001836 8 1 0.000010886 0.000007460 0.000006473 9 1 0.000017582 0.000017785 -0.000022672 10 6 0.000370359 -0.001365716 -0.000225886 11 6 -0.000263358 0.001259021 0.000245219 12 6 -0.000251676 -0.001266451 -0.000262211 13 6 0.000348919 0.001363651 0.000255170 14 6 -0.000025830 -0.000135217 -0.000178385 15 6 -0.000019808 0.000026727 0.000026282 16 6 0.000003650 0.000001257 -0.000018360 17 6 0.000003153 -0.000006168 0.000001891 18 6 0.000011425 0.000016712 -0.000009468 19 6 0.000024809 -0.000000466 0.000046050 20 1 -0.000017614 -0.000005434 0.000008137 21 1 -0.000012855 0.000004497 -0.000004666 22 1 -0.000001147 -0.000001840 -0.000001547 23 1 0.000011115 -0.000005020 -0.000007770 24 1 0.000006424 -0.000020496 0.000021934 25 1 -0.000057598 -0.000141683 0.000141780 26 1 -0.000037447 -0.000645449 0.000076135 27 1 -0.000030107 0.000643352 -0.000074005 28 1 -0.000049546 0.000150889 -0.000156035 29 1 -0.000014176 -0.000002854 -0.000005601 30 1 -0.000012027 -0.000004023 0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365716 RMS 0.000309294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001039760 RMS 0.000164462 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.00229 0.01410 0.01731 0.01808 Eigenvalues --- 0.01966 0.02018 0.02047 0.02081 0.02137 Eigenvalues --- 0.02150 0.02163 0.02180 0.02236 0.02332 Eigenvalues --- 0.02391 0.02485 0.02517 0.02571 0.02606 Eigenvalues --- 0.02664 0.02723 0.02762 0.02812 0.02833 Eigenvalues --- 0.02879 0.11751 0.11934 0.12190 0.12508 Eigenvalues --- 0.13059 0.13589 0.13906 0.14046 0.14524 Eigenvalues --- 0.15381 0.15554 0.15805 0.15904 0.15982 Eigenvalues --- 0.16295 0.17253 0.18991 0.20651 0.20860 Eigenvalues --- 0.21842 0.22149 0.22269 0.22478 0.23039 Eigenvalues --- 0.23800 0.24738 0.32491 0.32940 0.33628 Eigenvalues --- 0.34822 0.34847 0.35057 0.35087 0.35116 Eigenvalues --- 0.35141 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35260 0.35325 0.35418 0.35466 0.36645 Eigenvalues --- 0.37845 0.41833 0.41972 0.42331 0.42827 Eigenvalues --- 0.44754 0.45603 0.46591 0.47779 0.48627 Eigenvalues --- 0.48784 0.58652 0.594571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.33918536D-05 EMin= 1.97145517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01495081 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00017237 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001067 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00002 0.00000 -0.00010 -0.00010 2.63288 R2 2.63724 -0.00001 0.00000 0.00000 0.00000 2.63723 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66031 0.00003 0.00000 0.00024 0.00024 2.66055 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R6 2.66314 0.00002 0.00000 0.00021 0.00021 2.66335 R7 2.76805 -0.00013 0.00000 -0.00076 -0.00076 2.76729 R8 2.62901 -0.00003 0.00000 -0.00012 -0.00012 2.62890 R9 2.05256 -0.00003 0.00000 -0.00011 -0.00011 2.05245 R10 2.64274 -0.00002 0.00000 -0.00001 -0.00001 2.64273 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R13 2.55449 0.00019 0.00000 0.00072 0.00072 2.55521 R14 2.05952 -0.00007 0.00000 -0.00009 -0.00009 2.05943 R15 2.75314 0.00004 0.00000 -0.00134 -0.00134 2.75179 R16 2.05949 -0.00009 0.00000 -0.00031 -0.00031 2.05918 R17 2.55450 0.00017 0.00000 0.00069 0.00069 2.55520 R18 2.05950 -0.00010 0.00000 -0.00031 -0.00031 2.05919 R19 2.76812 -0.00013 0.00000 -0.00073 -0.00073 2.76738 R20 2.05944 -0.00006 0.00000 -0.00008 -0.00008 2.05937 R21 2.66311 0.00002 0.00000 0.00020 0.00020 2.66331 R22 2.66035 0.00003 0.00000 0.00022 0.00022 2.66057 R23 2.62893 -0.00002 0.00000 -0.00009 -0.00009 2.62884 R24 2.05246 -0.00002 0.00000 -0.00006 -0.00006 2.05240 R25 2.64278 -0.00001 0.00000 0.00000 0.00000 2.64278 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63719 -0.00002 0.00000 -0.00001 -0.00001 2.63717 R28 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05332 R29 2.63300 -0.00002 0.00000 -0.00011 -0.00011 2.63289 R30 2.05395 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R31 2.05554 -0.00001 0.00000 -0.00004 -0.00004 2.05550 A1 2.09596 0.00001 0.00000 0.00005 0.00005 2.09601 A2 2.08999 0.00000 0.00000 -0.00002 -0.00002 2.08997 A3 2.09724 -0.00001 0.00000 -0.00004 -0.00004 2.09720 A4 2.11740 0.00001 0.00000 0.00013 0.00013 2.11753 A5 2.08922 0.00000 0.00000 -0.00004 -0.00004 2.08918 A6 2.07656 -0.00001 0.00000 -0.00009 -0.00009 2.07647 A7 2.05551 -0.00003 0.00000 -0.00029 -0.00029 2.05521 A8 2.07447 0.00001 0.00000 -0.00008 -0.00008 2.07440 A9 2.15321 0.00002 0.00000 0.00037 0.00037 2.15357 A10 2.11078 0.00001 0.00000 0.00011 0.00011 2.11089 A11 2.09072 0.00001 0.00000 0.00010 0.00010 2.09082 A12 2.08160 -0.00002 0.00000 -0.00021 -0.00021 2.08139 A13 2.10245 0.00001 0.00000 0.00009 0.00009 2.10254 A14 2.08686 0.00000 0.00000 -0.00006 -0.00006 2.08681 A15 2.09384 -0.00001 0.00000 -0.00003 -0.00003 2.09381 A16 2.08422 0.00000 0.00000 -0.00009 -0.00009 2.08412 A17 2.10028 0.00000 0.00000 0.00004 0.00004 2.10031 A18 2.09867 0.00000 0.00000 0.00006 0.00006 2.09873 A19 2.22091 -0.00001 0.00000 -0.00017 -0.00017 2.22074 A20 2.00744 -0.00012 0.00000 -0.00115 -0.00115 2.00629 A21 2.05457 0.00013 0.00000 0.00127 0.00127 2.05584 A22 2.18481 0.00054 0.00000 0.00387 0.00382 2.18863 A23 2.08120 -0.00034 0.00000 -0.00287 -0.00292 2.07827 A24 2.01643 -0.00019 0.00000 -0.00168 -0.00174 2.01469 A25 2.18472 0.00053 0.00000 0.00391 0.00386 2.18858 A26 2.01637 -0.00018 0.00000 -0.00151 -0.00156 2.01481 A27 2.08133 -0.00034 0.00000 -0.00310 -0.00316 2.07817 A28 2.22140 -0.00001 0.00000 -0.00049 -0.00049 2.22092 A29 2.05449 0.00012 0.00000 0.00137 0.00137 2.05586 A30 2.00703 -0.00012 0.00000 -0.00094 -0.00094 2.00609 A31 2.15329 0.00003 0.00000 0.00026 0.00026 2.15355 A32 2.07440 0.00000 0.00000 -0.00003 -0.00003 2.07438 A33 2.05550 -0.00003 0.00000 -0.00023 -0.00023 2.05526 A34 2.11084 0.00000 0.00000 0.00004 0.00004 2.11088 A35 2.09067 0.00001 0.00000 0.00006 0.00006 2.09073 A36 2.08160 -0.00001 0.00000 -0.00011 -0.00011 2.08150 A37 2.10238 0.00002 0.00000 0.00011 0.00011 2.10249 A38 2.08697 -0.00001 0.00000 -0.00007 -0.00007 2.08690 A39 2.09380 -0.00001 0.00000 -0.00004 -0.00004 2.09376 A40 2.08427 0.00000 0.00000 -0.00008 -0.00008 2.08419 A41 2.09865 0.00000 0.00000 0.00004 0.00004 2.09869 A42 2.10025 0.00000 0.00000 0.00004 0.00004 2.10029 A43 2.09594 0.00000 0.00000 0.00003 0.00003 2.09596 A44 2.09725 0.00000 0.00000 -0.00002 -0.00002 2.09723 A45 2.09000 0.00000 0.00000 -0.00001 -0.00001 2.08999 A46 2.11737 0.00002 0.00000 0.00013 0.00013 2.11751 A47 2.07652 -0.00001 0.00000 -0.00008 -0.00008 2.07645 A48 2.08928 -0.00001 0.00000 -0.00006 -0.00006 2.08922 D1 -0.00266 0.00001 0.00000 0.00004 0.00004 -0.00262 D2 -3.13906 0.00000 0.00000 -0.00008 -0.00008 -3.13913 D3 3.13950 0.00000 0.00000 0.00000 0.00000 3.13949 D4 0.00310 0.00000 0.00000 -0.00012 -0.00012 0.00298 D5 -0.00390 0.00000 0.00000 0.00002 0.00002 -0.00388 D6 -3.13925 0.00000 0.00000 -0.00002 -0.00002 -3.13928 D7 3.13713 0.00000 0.00000 0.00007 0.00007 3.13719 D8 0.00177 0.00000 0.00000 0.00002 0.00002 0.00180 D9 0.01085 0.00000 0.00000 0.00000 0.00000 0.01084 D10 -3.13249 -0.00002 0.00000 -0.00060 -0.00060 -3.13309 D11 -3.13591 0.00000 0.00000 0.00011 0.00011 -3.13579 D12 0.00394 -0.00001 0.00000 -0.00048 -0.00048 0.00346 D13 -0.01278 0.00000 0.00000 -0.00010 -0.00010 -0.01288 D14 3.11457 0.00000 0.00000 -0.00005 -0.00005 3.11452 D15 3.13064 0.00002 0.00000 0.00053 0.00053 3.13116 D16 -0.02520 0.00002 0.00000 0.00058 0.00058 -0.02462 D17 2.97135 -0.00003 0.00000 0.00297 0.00297 2.97432 D18 -0.14460 0.00009 0.00000 0.00486 0.00486 -0.13974 D19 -0.17209 -0.00005 0.00000 0.00233 0.00233 -0.16975 D20 2.99514 0.00007 0.00000 0.00423 0.00423 2.99937 D21 0.00660 0.00000 0.00000 0.00017 0.00017 0.00677 D22 3.14002 0.00000 0.00000 0.00015 0.00015 3.14017 D23 -3.12082 0.00000 0.00000 0.00011 0.00011 -3.12071 D24 0.01259 0.00000 0.00000 0.00010 0.00010 0.01269 D25 0.00195 0.00000 0.00000 -0.00012 -0.00012 0.00182 D26 3.13731 0.00000 0.00000 -0.00008 -0.00008 3.13722 D27 -3.13144 0.00000 0.00000 -0.00011 -0.00011 -3.13155 D28 0.00392 0.00000 0.00000 -0.00007 -0.00007 0.00385 D29 3.11168 -0.00009 0.00000 0.01004 0.01003 3.12171 D30 -0.07361 0.00016 0.00000 -0.00979 -0.00978 -0.08339 D31 -0.05616 -0.00021 0.00000 0.00807 0.00806 -0.04810 D32 3.04174 0.00004 0.00000 -0.01176 -0.01176 3.02998 D33 -0.56549 0.00104 0.00000 0.00000 0.00000 -0.56549 D34 2.61854 0.00081 0.00000 0.01964 0.01964 2.63818 D35 2.61836 0.00080 0.00000 0.01921 0.01921 2.63757 D36 -0.48080 0.00058 0.00000 0.03885 0.03885 -0.44194 D37 3.11309 -0.00007 0.00000 0.01060 0.01059 3.12368 D38 -0.05488 -0.00020 0.00000 0.00807 0.00806 -0.04682 D39 -0.07239 0.00017 0.00000 -0.00967 -0.00966 -0.08206 D40 3.04282 0.00004 0.00000 -0.01220 -0.01219 3.03063 D41 -0.16439 -0.00006 0.00000 -0.00165 -0.00165 -0.16604 D42 2.97819 -0.00005 0.00000 -0.00143 -0.00143 2.97676 D43 3.00296 0.00007 0.00000 0.00079 0.00079 3.00375 D44 -0.13764 0.00007 0.00000 0.00101 0.00101 -0.13663 D45 3.12941 0.00001 0.00000 0.00003 0.00003 3.12944 D46 -0.02578 0.00001 0.00000 0.00004 0.00004 -0.02574 D47 -0.01316 0.00000 0.00000 -0.00019 -0.00019 -0.01334 D48 3.11484 0.00001 0.00000 -0.00017 -0.00017 3.11466 D49 -3.13157 -0.00001 0.00000 -0.00004 -0.00004 -3.13161 D50 0.00487 -0.00001 0.00000 -0.00026 -0.00026 0.00462 D51 0.01095 0.00000 0.00000 0.00017 0.00017 0.01112 D52 -3.13579 -0.00001 0.00000 -0.00005 -0.00005 -3.13584 D53 0.00688 0.00000 0.00000 0.00009 0.00009 0.00697 D54 3.14048 0.00000 0.00000 0.00002 0.00002 3.14049 D55 -3.12118 0.00000 0.00000 0.00007 0.00007 -3.12111 D56 0.01241 0.00000 0.00000 0.00000 0.00000 0.01242 D57 0.00204 0.00000 0.00000 0.00003 0.00003 0.00208 D58 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D59 -3.13152 0.00000 0.00000 0.00010 0.00010 -3.13142 D60 0.00383 0.00000 0.00000 0.00007 0.00007 0.00390 D61 -0.00426 0.00000 0.00000 -0.00005 -0.00005 -0.00431 D62 3.13697 0.00000 0.00000 0.00003 0.00003 3.13700 D63 -3.13961 0.00000 0.00000 -0.00001 -0.00001 -3.13962 D64 0.00162 0.00000 0.00000 0.00007 0.00007 0.00169 D65 -0.00240 0.00001 0.00000 -0.00005 -0.00005 -0.00245 D66 -3.13881 0.00001 0.00000 0.00017 0.00017 -3.13864 D67 3.13955 0.00000 0.00000 -0.00014 -0.00014 3.13941 D68 0.00314 0.00000 0.00000 0.00009 0.00009 0.00323 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.037171 0.001800 NO RMS Displacement 0.014840 0.001200 NO Predicted change in Energy=-2.680480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.683535 0.531158 0.147946 2 6 0 2.522084 0.598096 1.530202 3 6 0 1.364438 0.098875 2.156961 4 6 0 0.375729 -0.485238 1.339877 5 6 0 0.535203 -0.550178 -0.040578 6 6 0 1.688896 -0.041806 -0.645784 7 1 0 1.811591 -0.098041 -1.723937 8 1 0 -0.241027 -1.006822 -0.649263 9 1 0 -0.519237 -0.903689 1.791061 10 6 0 1.246450 0.206967 3.612580 11 6 0 0.152309 -0.045617 4.365828 12 6 0 0.086305 0.052844 5.817183 13 6 0 1.106858 -0.202262 6.666718 14 6 0 1.091893 -0.096572 8.127259 15 6 0 0.031579 0.483659 8.852078 16 6 0 0.063916 0.544613 10.241491 17 6 0 1.158374 0.036200 10.948232 18 6 0 2.222684 -0.532453 10.247239 19 6 0 2.188430 -0.595587 8.855826 20 1 0 3.020178 -1.042647 8.315937 21 1 0 3.081273 -0.927414 10.784036 22 1 0 1.181700 0.089176 12.033261 23 1 0 -0.765624 0.998022 10.777994 24 1 0 -0.819227 0.901688 8.322024 25 1 0 2.047623 -0.550321 6.240791 26 1 0 -0.893154 0.300518 6.225481 27 1 0 -0.786477 -0.291609 3.870294 28 1 0 2.145088 0.554024 4.122162 29 1 0 3.300343 1.048093 2.142544 30 1 0 3.586945 0.926326 -0.309242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.441931 1.407903 0.000000 4 C 2.789216 2.411778 1.409383 0.000000 5 C 2.412500 2.780931 2.436818 1.391153 0.000000 6 C 1.395564 2.416317 2.824968 2.421547 1.398472 7 H 2.158731 3.402767 3.911532 3.405668 2.160391 8 H 3.399116 3.867895 3.416867 2.146885 1.086993 9 H 3.875095 3.401917 2.165006 1.086110 2.142830 10 C 3.764837 2.473160 1.464387 2.530312 3.797987 11 C 4.952808 3.751130 2.523734 3.065871 4.451698 12 C 6.254169 4.960698 3.877237 4.518802 5.905803 13 C 6.746718 5.387692 4.527133 5.384223 6.740597 14 C 8.160686 6.785954 5.979711 6.836118 8.199343 15 C 9.099288 7.734700 6.837337 7.582241 8.966705 16 C 10.427954 9.051630 8.200589 8.966412 10.350924 17 C 10.918666 9.532823 8.793909 9.654269 11.022075 18 C 10.165598 8.795142 8.160133 9.096954 10.425311 19 C 8.794422 7.429736 6.784986 7.732241 9.048825 20 H 8.325039 6.999024 6.479007 7.481258 8.732066 21 H 10.742999 9.395388 8.855914 9.834003 11.126412 22 H 11.987976 10.600466 9.877995 10.739088 12.108028 23 H 11.185374 9.822964 8.925685 9.621892 11.005934 24 H 8.900684 7.575313 6.589454 7.218162 8.595086 25 H 6.220671 4.871717 4.191165 5.178651 6.460884 26 H 7.055660 5.813609 4.657278 5.108484 6.482853 27 H 5.154979 4.148998 2.777486 2.791277 4.136257 28 H 4.010591 2.619604 2.163005 3.457138 4.597760 29 H 2.150836 1.087726 2.156143 3.398345 3.868655 30 H 1.086889 2.150632 3.421457 3.876082 3.400790 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 2.157747 2.488784 0.000000 9 H 3.399546 4.293837 2.458296 0.000000 10 C 4.288508 5.375018 4.674310 2.769321 0.000000 11 C 5.241886 6.311989 5.121501 2.795834 1.352157 12 C 6.659369 7.737432 6.560866 4.182259 2.495990 13 C 7.337383 8.420842 7.482492 5.187312 3.084593 14 C 8.793503 9.877450 8.923709 6.587456 4.527511 15 C 9.655682 10.740526 9.621400 7.217070 5.385612 16 C 11.023484 12.109452 11.004929 8.593451 6.742021 17 C 11.606409 12.689703 11.728091 9.356898 7.338168 18 C 10.917125 11.986107 11.181622 8.897353 6.746739 19 C 9.530834 10.598157 9.819272 7.572139 5.387305 20 H 9.115176 10.156378 9.539998 7.424337 5.179692 21 H 11.548324 12.599576 11.906482 9.686992 7.488870 22 H 12.689861 13.772883 12.809051 10.429843 8.421754 23 H 11.730670 12.811778 11.613648 9.189242 7.484476 24 H 9.359617 10.432736 9.190251 6.782540 5.189270 25 H 6.914636 7.981050 7.274556 5.149149 2.850063 26 H 7.348364 8.406410 7.028265 4.610207 3.378448 27 H 5.156049 6.171130 4.608194 2.183866 2.108978 28 H 4.826637 5.891797 5.558443 3.828523 1.089804 29 H 3.399914 4.298800 4.955620 4.303741 2.662137 30 H 2.157111 2.490496 4.301865 4.961951 4.623427 11 12 13 14 15 11 C 0.000000 12 C 1.456187 0.000000 13 C 2.495955 1.352152 0.000000 14 C 3.877341 2.523883 1.464437 0.000000 15 C 4.518976 3.065809 2.530319 1.409361 0.000000 16 C 5.905895 4.451611 3.797967 2.436766 1.391125 17 C 6.659346 5.241877 4.288459 2.824878 2.421517 18 C 6.254155 4.952988 3.764868 2.441925 2.789247 19 C 4.960679 3.751366 2.473196 1.407913 2.411803 20 H 4.982178 4.006430 2.662135 2.156140 3.398350 21 H 7.109837 5.882207 4.623469 3.421461 3.876109 22 H 7.737399 6.311960 5.374972 3.911447 3.405630 23 H 6.561071 5.121406 4.674341 3.416856 2.146917 24 H 4.182433 2.795488 2.769214 2.164910 1.086083 25 H 2.713379 2.095237 1.089770 2.162884 3.457220 26 H 2.161275 1.089675 2.108916 2.777563 2.790643 27 H 1.089672 2.161197 3.378266 4.657044 5.107683 28 H 2.095260 2.713460 2.850378 4.192052 5.181118 29 H 4.006160 4.982322 5.181015 6.481074 7.484735 30 H 5.881979 7.109889 7.489229 8.856983 9.836990 16 17 18 19 20 16 C 0.000000 17 C 1.398501 0.000000 18 C 2.412547 1.395533 0.000000 19 C 2.780950 2.416264 1.393266 0.000000 20 H 3.868673 3.399882 2.150866 1.087726 0.000000 21 H 3.400832 2.157093 1.086885 2.150644 2.471542 22 H 2.160394 1.086572 2.158691 3.402719 4.298782 23 H 1.086993 2.157742 3.399123 3.867914 4.955638 24 H 2.142848 3.399551 3.875105 3.401878 4.303661 25 H 4.597779 4.826465 4.010311 2.619214 2.344030 26 H 4.135686 5.155871 5.155272 4.149444 4.635544 27 H 6.481865 7.347592 7.055387 5.813605 5.900714 28 H 6.463556 6.916428 6.221176 4.871454 4.571968 29 H 8.736183 9.118777 8.327398 7.000442 6.523838 30 H 11.129932 11.550801 10.743767 9.395240 8.865201 21 22 23 24 25 21 H 0.000000 22 H 2.490462 0.000000 23 H 4.301855 2.488727 0.000000 24 H 4.961957 4.293852 2.458444 0.000000 25 H 4.674580 5.891646 5.558592 3.828667 0.000000 26 H 6.171249 6.170899 4.607402 2.182284 3.061427 27 H 7.947550 8.405519 7.027083 4.609004 3.703824 28 H 6.888517 7.983088 7.278014 5.152366 2.391165 29 H 8.867130 10.160436 9.544925 7.428207 4.573824 30 H 11.258457 12.602516 11.911205 9.690908 6.888609 26 27 28 29 30 26 H 0.000000 27 H 2.430822 0.000000 28 H 3.703935 3.061472 0.000000 29 H 5.900396 4.634871 2.344697 0.000000 30 H 7.947674 6.170795 4.674922 2.471482 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2960218 0.1527030 0.1463188 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2797559479 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000821 -0.000610 0.000056 Rot= 1.000000 0.000044 -0.000007 0.000034 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110998655 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001879 -0.000003477 -0.000002851 2 6 0.000001471 0.000001571 0.000004897 3 6 -0.000000490 0.000001984 -0.000013457 4 6 0.000000749 0.000000845 0.000003509 5 6 -0.000001580 -0.000001179 -0.000002531 6 6 0.000002091 0.000002120 0.000002302 7 1 -0.000000006 -0.000000076 -0.000000422 8 1 0.000001154 -0.000000709 -0.000000122 9 1 -0.000000026 -0.000000185 0.000001878 10 6 0.000380674 -0.001352262 0.000133552 11 6 -0.000393032 0.002807110 -0.000230166 12 6 -0.000416623 -0.002804848 0.000192176 13 6 0.000394424 0.001353985 -0.000092468 14 6 0.000000904 -0.000004997 0.000007899 15 6 -0.000001885 -0.000001210 -0.000004127 16 6 0.000002672 0.000002798 0.000003307 17 6 -0.000002140 0.000000304 -0.000001014 18 6 -0.000000558 0.000000743 0.000002479 19 6 0.000001811 0.000000244 -0.000002548 20 1 -0.000000880 0.000000308 -0.000000493 21 1 0.000000305 -0.000000318 -0.000001115 22 1 -0.000001229 0.000001276 0.000000369 23 1 -0.000000576 0.000000013 0.000000376 24 1 -0.000002877 0.000001157 -0.000001362 25 1 0.000006574 0.000011849 -0.000007501 26 1 0.000010271 0.000004120 0.000007664 27 1 0.000011443 -0.000005324 -0.000008051 28 1 0.000009165 -0.000014845 0.000007962 29 1 -0.000000345 -0.000000866 0.000000066 30 1 0.000000417 -0.000000133 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807110 RMS 0.000473230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001462607 RMS 0.000172126 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-05 DEPred=-2.68D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 1.1345D+00 1.7000D-01 Trust test= 9.89D-01 RLast= 5.67D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00229 0.01400 0.01731 0.01808 Eigenvalues --- 0.01966 0.02018 0.02047 0.02081 0.02138 Eigenvalues --- 0.02150 0.02164 0.02181 0.02236 0.02336 Eigenvalues --- 0.02392 0.02486 0.02513 0.02571 0.02605 Eigenvalues --- 0.02671 0.02723 0.02761 0.02812 0.02834 Eigenvalues --- 0.02881 0.11757 0.11935 0.12190 0.12506 Eigenvalues --- 0.13063 0.13589 0.13932 0.14050 0.14534 Eigenvalues --- 0.15392 0.15556 0.15805 0.15905 0.15984 Eigenvalues --- 0.16442 0.17255 0.18998 0.20650 0.20861 Eigenvalues --- 0.21842 0.22149 0.22269 0.22478 0.23039 Eigenvalues --- 0.23801 0.24738 0.32488 0.32939 0.33628 Eigenvalues --- 0.34822 0.34850 0.35057 0.35087 0.35117 Eigenvalues --- 0.35141 0.35187 0.35200 0.35210 0.35227 Eigenvalues --- 0.35261 0.35325 0.35417 0.35467 0.36648 Eigenvalues --- 0.37845 0.41833 0.41972 0.42331 0.42827 Eigenvalues --- 0.44754 0.45603 0.46592 0.47779 0.48627 Eigenvalues --- 0.48784 0.58655 0.594841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.17674717D-08 EMin= 1.97227916D-03 Quartic linear search produced a step of -0.00627. Iteration 1 RMS(Cart)= 0.00077499 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R2 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66055 0.00000 0.00000 -0.00001 -0.00001 2.66054 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66335 0.00000 0.00000 0.00000 -0.00001 2.66334 R7 2.76729 0.00001 0.00000 0.00003 0.00003 2.76732 R8 2.62890 0.00000 0.00000 0.00000 0.00001 2.62890 R9 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R10 2.64273 0.00000 0.00000 0.00000 0.00000 2.64273 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.55521 -0.00002 0.00000 -0.00001 -0.00002 2.55519 R14 2.05943 0.00001 0.00000 0.00001 0.00001 2.05945 R15 2.75179 0.00001 0.00001 0.00005 0.00006 2.75185 R16 2.05918 0.00000 0.00000 -0.00003 -0.00003 2.05915 R17 2.55520 -0.00002 0.00000 -0.00001 -0.00001 2.55518 R18 2.05919 -0.00001 0.00000 -0.00003 -0.00003 2.05916 R19 2.76738 0.00000 0.00000 0.00000 0.00000 2.76739 R20 2.05937 0.00000 0.00000 0.00001 0.00001 2.05938 R21 2.66331 0.00000 0.00000 0.00001 0.00001 2.66331 R22 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R23 2.62884 0.00000 0.00000 0.00000 0.00000 2.62884 R24 2.05240 0.00000 0.00000 0.00001 0.00001 2.05241 R25 2.64278 0.00000 0.00000 0.00000 0.00000 2.64279 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63717 0.00000 0.00000 0.00000 0.00000 2.63718 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63289 0.00000 0.00000 0.00000 0.00000 2.63289 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A2 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11753 0.00000 0.00000 -0.00001 -0.00002 2.11752 A5 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A6 2.07647 0.00000 0.00000 0.00001 0.00001 2.07648 A7 2.05521 0.00000 0.00000 0.00002 0.00002 2.05523 A8 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A9 2.15357 0.00000 0.00000 -0.00002 -0.00002 2.15355 A10 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A11 2.09082 0.00000 0.00000 -0.00001 -0.00001 2.09081 A12 2.08139 0.00000 0.00000 0.00001 0.00001 2.08140 A13 2.10254 0.00000 0.00000 -0.00001 -0.00001 2.10253 A14 2.08681 0.00000 0.00000 0.00001 0.00001 2.08681 A15 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A16 2.08412 0.00000 0.00000 0.00001 0.00001 2.08413 A17 2.10031 0.00000 0.00000 0.00000 -0.00001 2.10031 A18 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A19 2.22074 0.00000 0.00000 0.00000 0.00000 2.22074 A20 2.00629 0.00000 0.00001 0.00001 0.00001 2.00631 A21 2.05584 0.00000 -0.00001 0.00000 -0.00001 2.05583 A22 2.18863 -0.00003 -0.00002 -0.00019 -0.00021 2.18842 A23 2.07827 0.00005 0.00002 0.00000 0.00002 2.07829 A24 2.01469 0.00002 0.00001 0.00018 0.00019 2.01488 A25 2.18858 -0.00003 -0.00002 -0.00018 -0.00021 2.18837 A26 2.01481 0.00002 0.00001 0.00016 0.00017 2.01498 A27 2.07817 0.00005 0.00002 0.00001 0.00003 2.07821 A28 2.22092 0.00000 0.00000 0.00005 0.00005 2.22097 A29 2.05586 -0.00001 -0.00001 -0.00003 -0.00004 2.05582 A30 2.00609 0.00000 0.00001 -0.00001 0.00000 2.00608 A31 2.15355 0.00000 0.00000 0.00002 0.00002 2.15356 A32 2.07438 0.00000 0.00000 -0.00002 -0.00002 2.07436 A33 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 A34 2.11088 0.00000 0.00000 0.00000 0.00000 2.11087 A35 2.09073 0.00000 0.00000 0.00002 0.00002 2.09075 A36 2.08150 0.00000 0.00000 -0.00001 -0.00001 2.08148 A37 2.10249 0.00000 0.00000 0.00001 0.00001 2.10250 A38 2.08690 0.00000 0.00000 0.00001 0.00001 2.08691 A39 2.09376 0.00000 0.00000 -0.00002 -0.00002 2.09374 A40 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A41 2.09869 0.00000 0.00000 -0.00002 -0.00002 2.09867 A42 2.10029 0.00000 0.00000 0.00002 0.00002 2.10031 A43 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A45 2.08999 0.00000 0.00000 -0.00001 -0.00001 2.08999 A46 2.11751 0.00000 0.00000 0.00001 0.00001 2.11751 A47 2.07645 0.00000 0.00000 -0.00002 -0.00001 2.07643 A48 2.08922 0.00000 0.00000 0.00001 0.00001 2.08923 D1 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D2 -3.13913 0.00000 0.00000 0.00002 0.00002 -3.13911 D3 3.13949 0.00000 0.00000 -0.00002 -0.00002 3.13948 D4 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D5 -0.00388 0.00000 0.00000 -0.00002 -0.00002 -0.00390 D6 -3.13928 0.00000 0.00000 -0.00002 -0.00002 -3.13929 D7 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D8 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D9 0.01084 0.00000 0.00000 0.00001 0.00001 0.01085 D10 -3.13309 0.00000 0.00000 0.00008 0.00008 -3.13301 D11 -3.13579 0.00000 0.00000 -0.00001 -0.00001 -3.13580 D12 0.00346 0.00000 0.00000 0.00006 0.00007 0.00353 D13 -0.01288 0.00000 0.00000 0.00000 0.00000 -0.01288 D14 3.11452 0.00000 0.00000 0.00001 0.00001 3.11453 D15 3.13116 0.00000 0.00000 -0.00008 -0.00008 3.13109 D16 -0.02462 0.00000 0.00000 -0.00007 -0.00007 -0.02469 D17 2.97432 0.00000 -0.00002 -0.00004 -0.00005 2.97427 D18 -0.13974 0.00000 -0.00003 -0.00018 -0.00021 -0.13995 D19 -0.16975 0.00000 -0.00001 0.00004 0.00003 -0.16972 D20 2.99937 0.00000 -0.00003 -0.00010 -0.00012 2.99925 D21 0.00677 0.00000 0.00000 -0.00002 -0.00002 0.00675 D22 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D23 -3.12071 0.00000 0.00000 -0.00003 -0.00003 -3.12074 D24 0.01269 0.00000 0.00000 -0.00001 -0.00001 0.01269 D25 0.00182 0.00000 0.00000 0.00003 0.00003 0.00185 D26 3.13722 0.00000 0.00000 0.00002 0.00002 3.13725 D27 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D28 0.00385 0.00000 0.00000 0.00000 0.00000 0.00386 D29 3.12171 -0.00036 -0.00006 0.00039 0.00033 3.12204 D30 -0.08339 0.00038 0.00006 0.00014 0.00021 -0.08319 D31 -0.04810 -0.00036 -0.00005 0.00054 0.00049 -0.04761 D32 3.02998 0.00038 0.00007 0.00029 0.00036 3.03034 D33 -0.56549 0.00146 0.00000 0.00000 0.00000 -0.56549 D34 2.63818 0.00074 -0.00012 0.00016 0.00004 2.63822 D35 2.63757 0.00075 -0.00012 0.00025 0.00013 2.63769 D36 -0.44194 0.00003 -0.00024 0.00040 0.00016 -0.44178 D37 3.12368 -0.00037 -0.00007 0.00020 0.00013 3.12381 D38 -0.04682 -0.00036 -0.00005 0.00046 0.00041 -0.04641 D39 -0.08206 0.00038 0.00006 0.00004 0.00010 -0.08196 D40 3.03063 0.00038 0.00008 0.00030 0.00037 3.03100 D41 -0.16604 0.00000 0.00001 0.00086 0.00087 -0.16517 D42 2.97676 0.00000 0.00001 0.00087 0.00088 2.97764 D43 3.00375 0.00000 0.00000 0.00061 0.00060 3.00435 D44 -0.13663 0.00000 -0.00001 0.00062 0.00061 -0.13602 D45 3.12944 0.00000 0.00000 0.00010 0.00010 3.12954 D46 -0.02574 0.00000 0.00000 0.00013 0.00013 -0.02560 D47 -0.01334 0.00000 0.00000 0.00009 0.00009 -0.01326 D48 3.11466 0.00000 0.00000 0.00012 0.00012 3.11478 D49 -3.13161 0.00000 0.00000 -0.00007 -0.00007 -3.13168 D50 0.00462 0.00000 0.00000 -0.00006 -0.00006 0.00456 D51 0.01112 0.00000 0.00000 -0.00006 -0.00006 0.01106 D52 -3.13584 0.00000 0.00000 -0.00004 -0.00004 -3.13588 D53 0.00697 0.00000 0.00000 -0.00006 -0.00006 0.00691 D54 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D55 -3.12111 0.00000 0.00000 -0.00009 -0.00009 -3.12120 D56 0.01242 0.00000 0.00000 -0.00003 -0.00003 0.01238 D57 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D58 3.13740 0.00000 0.00000 0.00004 0.00004 3.13743 D59 -3.13142 0.00000 0.00000 -0.00005 -0.00005 -3.13147 D60 0.00390 0.00000 0.00000 -0.00002 -0.00002 0.00388 D61 -0.00431 0.00000 0.00000 0.00002 0.00002 -0.00429 D62 3.13700 0.00000 0.00000 0.00002 0.00002 3.13702 D63 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D64 0.00169 0.00000 0.00000 -0.00002 -0.00002 0.00168 D65 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D66 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D67 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D68 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-3.534957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.683996 0.530665 0.148417 2 6 0 2.522386 0.597389 1.530669 3 6 0 1.364412 0.098585 2.157142 4 6 0 0.375541 -0.484892 1.339803 5 6 0 0.535183 -0.549625 -0.040645 6 6 0 1.689197 -0.041654 -0.645573 7 1 0 1.812015 -0.097703 -1.723723 8 1 0 -0.241174 -1.005773 -0.649540 9 1 0 -0.519689 -0.903000 1.790786 10 6 0 1.246204 0.206512 3.612772 11 6 0 0.151802 -0.045648 4.365770 12 6 0 0.085755 0.053083 5.817135 13 6 0 1.106343 -0.202268 6.666542 14 6 0 1.091655 -0.096577 8.127089 15 6 0 0.031165 0.483009 8.852176 16 6 0 0.063871 0.544083 10.241574 17 6 0 1.158836 0.036379 10.948040 18 6 0 2.223290 -0.531684 10.246783 19 6 0 2.188684 -0.594911 8.855382 20 1 0 3.020544 -1.041497 8.315274 21 1 0 3.082266 -0.926108 10.783354 22 1 0 1.182405 0.089429 12.033061 23 1 0 -0.765804 0.996983 10.778301 24 1 0 -0.820095 0.900416 8.322352 25 1 0 2.047037 -0.550319 6.240438 26 1 0 -0.893568 0.301100 6.225513 27 1 0 -0.786959 -0.291291 3.870046 28 1 0 2.144962 0.552908 4.122607 29 1 0 3.300764 1.046899 2.143215 30 1 0 3.587653 0.925512 -0.308561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.441920 1.407898 0.000000 4 C 2.789215 2.411784 1.409380 0.000000 5 C 2.412503 2.780943 2.436814 1.391155 0.000000 6 C 1.395562 2.416322 2.824954 2.421543 1.398471 7 H 2.158727 3.402770 3.911520 3.405666 2.160390 8 H 3.399117 3.867906 3.416866 2.146891 1.086993 9 H 3.875096 3.401918 2.165000 1.086111 2.142841 10 C 3.764848 2.473171 1.464404 2.530311 3.797992 11 C 4.952798 3.751128 2.523740 3.065855 4.451681 12 C 6.254063 4.960567 3.877187 4.518837 5.905830 13 C 6.746269 5.387190 4.526787 5.384059 6.740419 14 C 8.160159 6.785376 5.979361 6.835997 8.199195 15 C 9.099187 7.734579 6.837310 7.582293 8.966751 16 C 10.427706 9.051353 8.200482 8.966462 10.350959 17 C 10.917981 9.532097 8.793522 9.654195 11.021958 18 C 10.164539 8.794027 8.159486 9.096739 10.425028 19 C 8.793379 7.428617 6.784304 7.731980 9.048504 20 H 8.323613 6.997498 6.478052 7.480845 8.731572 21 H 10.741634 9.393971 8.855087 9.833702 11.126021 22 H 11.987253 10.599708 9.877601 10.739024 12.107918 23 H 11.185393 9.822961 8.925768 9.622051 11.006097 24 H 8.901044 7.575681 6.589751 7.218352 8.595296 25 H 6.219884 4.870842 4.190508 5.178262 6.460472 26 H 7.055690 5.813612 4.657373 5.108677 6.483039 27 H 5.154965 4.148999 2.777488 2.791239 4.136218 28 H 4.010641 2.619650 2.163035 3.457148 4.597786 29 H 2.150842 1.087725 2.156144 3.398350 3.868666 30 H 1.086889 2.150634 3.421447 3.876081 3.400791 6 7 8 9 10 6 C 0.000000 7 H 1.086569 0.000000 8 H 2.157747 2.488784 0.000000 9 H 3.399550 4.293846 2.458317 0.000000 10 C 4.288511 5.375022 4.674315 2.769301 0.000000 11 C 5.241866 6.311968 5.121484 2.795799 1.352149 12 C 6.659324 7.737392 6.560940 4.182361 2.495876 13 C 7.337067 8.420538 7.482411 5.187293 3.084182 14 C 8.793161 9.877116 8.923693 6.587525 4.527120 15 C 9.655650 10.740497 9.621499 7.217180 5.385548 16 C 11.023372 12.109344 11.005065 8.593626 6.741875 17 C 11.606001 12.689294 11.728170 9.357093 7.337762 18 C 10.916447 11.985429 11.181601 8.897511 6.746091 19 C 9.530149 10.597479 9.819194 7.572234 5.386605 20 H 9.114218 10.155430 9.539810 7.424378 5.178740 21 H 11.547437 12.598681 11.906413 9.687152 7.488071 22 H 12.689436 13.772455 12.809154 10.430065 8.421345 23 H 11.730759 12.811873 11.613863 9.189448 7.484506 24 H 9.359900 10.433018 9.190405 6.782618 5.189532 25 H 6.914039 7.980473 7.274279 5.148968 2.849343 26 H 7.348468 8.406519 7.028505 4.610471 3.378459 27 H 5.156015 6.171093 4.608148 2.183792 2.108968 28 H 4.826672 5.891835 5.558463 3.828502 1.089812 29 H 3.399917 4.298802 4.955630 4.303740 2.662155 30 H 2.157109 2.490490 4.301865 4.961952 4.623440 11 12 13 14 15 11 C 0.000000 12 C 1.456218 0.000000 13 C 2.495843 1.352145 0.000000 14 C 3.877298 2.523910 1.464439 0.000000 15 C 4.519056 3.065826 2.530337 1.409365 0.000000 16 C 5.905979 4.451653 3.797978 2.436766 1.391124 17 C 6.659364 5.241944 4.288465 2.824882 2.421522 18 C 6.254088 4.953059 3.764865 2.441929 2.789255 19 C 4.960565 3.751420 2.473187 1.407913 2.411806 20 H 4.981966 4.006469 2.662103 2.156131 3.398348 21 H 7.109727 5.882281 4.623457 3.421461 3.876116 22 H 7.737425 6.312029 5.374979 3.911451 3.405627 23 H 6.561223 5.121452 4.674366 3.416863 2.146925 24 H 4.182602 2.795469 2.769256 2.164928 1.086087 25 H 2.713115 2.095211 1.089776 2.162889 3.457265 26 H 2.161406 1.089660 2.108916 2.777634 2.790624 27 H 1.089657 2.161336 3.378299 4.657200 5.107884 28 H 2.095254 2.713224 2.849672 4.191320 5.180912 29 H 4.006167 4.982132 5.180386 6.480312 7.484544 30 H 5.881972 7.109752 7.488715 8.856346 9.836844 16 17 18 19 20 16 C 0.000000 17 C 1.398502 0.000000 18 C 2.412549 1.395535 0.000000 19 C 2.780946 2.416264 1.393267 0.000000 20 H 3.868670 3.399887 2.150872 1.087726 0.000000 21 H 3.400838 2.157101 1.086885 2.150641 2.471547 22 H 2.160384 1.086573 2.158706 3.402728 4.298801 23 H 1.086994 2.157732 3.399120 3.867912 4.955637 24 H 2.142844 3.399554 3.875118 3.401893 4.303671 25 H 4.597799 4.826452 4.010264 2.619158 2.343911 26 H 4.135756 5.156036 5.155478 4.149618 4.635725 27 H 6.482138 7.347890 7.055647 5.813795 5.900842 28 H 6.463186 6.915619 6.219969 4.870171 4.570256 29 H 8.735772 9.117782 8.325905 6.998961 6.521828 30 H 11.129594 11.549925 10.742448 9.393969 8.863480 21 22 23 24 25 21 H 0.000000 22 H 2.490492 0.000000 23 H 4.301854 2.488693 0.000000 24 H 4.961970 4.293841 2.458447 0.000000 25 H 4.674506 5.891634 5.558635 3.828766 0.000000 26 H 6.171484 6.171069 4.607436 2.182043 3.061421 27 H 7.947812 8.405840 7.027381 4.609152 3.703699 28 H 6.887060 7.982269 7.277914 5.152687 2.389960 29 H 8.865242 10.159392 9.544851 7.428638 4.572764 30 H 11.256753 12.601583 11.911180 9.691312 6.887739 26 27 28 29 30 26 H 0.000000 27 H 2.431155 0.000000 28 H 3.703821 3.061473 0.000000 29 H 5.900322 4.634887 2.344759 0.000000 30 H 7.947663 6.170785 4.674980 2.471486 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2956773 0.1527194 0.1463255 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2893156490 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000005 -0.000142 -0.000004 Rot= 1.000000 0.000004 0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.110998688 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000770 -0.000001219 0.000001417 2 6 0.000001874 -0.000000344 -0.000001673 3 6 -0.000002202 0.000000330 0.000000965 4 6 0.000001752 0.000000026 -0.000000489 5 6 -0.000002643 -0.000000059 0.000001207 6 6 0.000002844 0.000000146 -0.000000361 7 1 -0.000000112 -0.000000343 0.000000067 8 1 0.000000824 -0.000000839 -0.000000172 9 1 0.000000303 -0.000000289 -0.000000041 10 6 0.000387650 -0.001366086 0.000111462 11 6 -0.000379920 0.002836487 -0.000211585 12 6 -0.000404686 -0.002837921 0.000177819 13 6 0.000397897 0.001365102 -0.000078376 14 6 0.000000617 0.000000759 0.000004985 15 6 -0.000000538 0.000001211 -0.000003875 16 6 0.000000830 -0.000000013 0.000002884 17 6 -0.000000026 -0.000000666 -0.000002057 18 6 -0.000002590 0.000002143 0.000003782 19 6 -0.000000741 -0.000000823 -0.000003091 20 1 -0.000000168 0.000000449 0.000000878 21 1 0.000000052 -0.000000302 -0.000000256 22 1 0.000001016 0.000000593 -0.000000150 23 1 -0.000000804 0.000000333 -0.000001579 24 1 -0.000000054 0.000000377 0.000000704 25 1 -0.000000364 0.000001600 0.000001169 26 1 0.000000012 0.000001631 -0.000000607 27 1 -0.000000032 -0.000000481 -0.000001422 28 1 -0.000000266 -0.000000532 -0.000001633 29 1 -0.000000170 -0.000000916 0.000000585 30 1 0.000000416 -0.000000355 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837921 RMS 0.000477737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001460716 RMS 0.000171766 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.32D-08 DEPred=-3.53D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.87D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00205 0.00228 0.01411 0.01732 0.01801 Eigenvalues --- 0.01961 0.02018 0.02050 0.02082 0.02139 Eigenvalues --- 0.02150 0.02163 0.02180 0.02237 0.02324 Eigenvalues --- 0.02385 0.02475 0.02510 0.02571 0.02595 Eigenvalues --- 0.02648 0.02692 0.02726 0.02770 0.02821 Eigenvalues --- 0.02877 0.11705 0.11943 0.12186 0.12507 Eigenvalues --- 0.13104 0.13553 0.14023 0.14175 0.14679 Eigenvalues --- 0.15441 0.15560 0.15807 0.15908 0.15989 Eigenvalues --- 0.17169 0.17800 0.19035 0.20654 0.20842 Eigenvalues --- 0.21849 0.22148 0.22269 0.22475 0.23039 Eigenvalues --- 0.23806 0.24740 0.32440 0.32929 0.33626 Eigenvalues --- 0.34824 0.34901 0.35063 0.35087 0.35118 Eigenvalues --- 0.35145 0.35187 0.35201 0.35210 0.35226 Eigenvalues --- 0.35263 0.35325 0.35420 0.35529 0.36694 Eigenvalues --- 0.37846 0.41833 0.41973 0.42331 0.42832 Eigenvalues --- 0.44750 0.45609 0.46604 0.47775 0.48614 Eigenvalues --- 0.48791 0.58602 0.591751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.37621104D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93930 0.06070 Iteration 1 RMS(Cart)= 0.00013146 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63289 R2 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66054 0.00000 0.00000 0.00000 0.00000 2.66054 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66334 0.00000 0.00000 0.00000 0.00000 2.66334 R7 2.76732 0.00000 0.00000 0.00000 0.00000 2.76732 R8 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R9 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R10 2.64273 0.00000 0.00000 0.00000 0.00000 2.64273 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R14 2.05945 0.00000 0.00000 0.00000 0.00000 2.05944 R15 2.75185 0.00000 0.00000 0.00001 0.00001 2.75186 R16 2.05915 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.55518 0.00000 0.00000 -0.00001 -0.00001 2.55517 R18 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R19 2.76739 0.00000 0.00000 0.00001 0.00001 2.76740 R20 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R21 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R22 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R23 2.62884 0.00000 0.00000 0.00000 0.00000 2.62885 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64279 0.00000 0.00000 0.00000 0.00000 2.64278 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63718 0.00000 0.00000 0.00000 -0.00001 2.63717 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63289 0.00000 0.00000 0.00000 0.00000 2.63290 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A2 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09720 A4 2.11752 0.00000 0.00000 0.00000 0.00000 2.11752 A5 2.08918 0.00000 0.00000 0.00000 0.00000 2.08919 A6 2.07648 0.00000 0.00000 -0.00001 -0.00001 2.07647 A7 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 A8 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A9 2.15355 0.00000 0.00000 0.00001 0.00001 2.15356 A10 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A11 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A12 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 A13 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A14 2.08681 0.00000 0.00000 0.00000 0.00000 2.08682 A15 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A16 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A17 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A18 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A19 2.22074 0.00000 0.00000 0.00000 0.00000 2.22074 A20 2.00631 0.00000 0.00000 -0.00001 -0.00001 2.00629 A21 2.05583 0.00000 0.00000 0.00001 0.00001 2.05584 A22 2.18842 0.00002 0.00001 0.00002 0.00003 2.18845 A23 2.07829 0.00003 0.00000 -0.00002 -0.00002 2.07827 A24 2.01488 -0.00001 -0.00001 0.00000 -0.00001 2.01487 A25 2.18837 0.00002 0.00001 0.00002 0.00004 2.18841 A26 2.01498 -0.00002 -0.00001 -0.00001 -0.00002 2.01496 A27 2.07821 0.00004 0.00000 -0.00001 -0.00002 2.07819 A28 2.22097 0.00000 0.00000 -0.00001 -0.00001 2.22096 A29 2.05582 0.00000 0.00000 0.00001 0.00001 2.05583 A30 2.00608 0.00000 0.00000 0.00000 0.00000 2.00608 A31 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15356 A32 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A33 2.05526 0.00000 0.00000 0.00001 0.00001 2.05527 A34 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A35 2.09075 0.00000 0.00000 0.00001 0.00000 2.09075 A36 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A37 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A38 2.08691 0.00000 0.00000 -0.00001 -0.00001 2.08690 A39 2.09374 0.00000 0.00000 0.00001 0.00001 2.09375 A40 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A41 2.09867 0.00000 0.00000 0.00001 0.00001 2.09868 A42 2.10031 0.00000 0.00000 -0.00001 -0.00001 2.10030 A43 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A45 2.08999 0.00000 0.00000 0.00000 0.00000 2.08998 A46 2.11751 0.00000 0.00000 0.00000 0.00000 2.11751 A47 2.07643 0.00000 0.00000 0.00001 0.00001 2.07644 A48 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 D1 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D2 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13912 D3 3.13948 0.00000 0.00000 -0.00001 -0.00001 3.13947 D4 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D5 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D6 -3.13929 0.00000 0.00000 -0.00001 -0.00001 -3.13930 D7 3.13719 0.00000 0.00000 0.00000 0.00000 3.13720 D8 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D9 0.01085 0.00000 0.00000 0.00001 0.00001 0.01086 D10 -3.13301 0.00000 -0.00001 0.00001 0.00000 -3.13300 D11 -3.13580 0.00000 0.00000 0.00001 0.00001 -3.13579 D12 0.00353 0.00000 0.00000 0.00001 0.00000 0.00353 D13 -0.01288 0.00000 0.00000 -0.00001 -0.00001 -0.01289 D14 3.11453 0.00000 0.00000 0.00000 0.00000 3.11453 D15 3.13109 0.00000 0.00000 -0.00001 0.00000 3.13108 D16 -0.02469 0.00000 0.00000 0.00000 0.00001 -0.02468 D17 2.97427 0.00000 0.00000 0.00015 0.00015 2.97441 D18 -0.13995 0.00000 0.00001 0.00012 0.00013 -0.13981 D19 -0.16972 0.00000 0.00000 0.00015 0.00014 -0.16958 D20 2.99925 0.00000 0.00001 0.00012 0.00013 2.99938 D21 0.00675 0.00000 0.00000 0.00000 0.00001 0.00676 D22 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D23 -3.12074 0.00000 0.00000 -0.00001 0.00000 -3.12074 D24 0.01269 0.00000 0.00000 -0.00002 -0.00002 0.01267 D25 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D26 3.13725 0.00000 0.00000 0.00001 0.00001 3.13725 D27 -3.13154 0.00000 0.00000 0.00001 0.00001 -3.13153 D28 0.00386 0.00000 0.00000 0.00002 0.00002 0.00387 D29 3.12204 -0.00037 -0.00002 0.00005 0.00003 3.12207 D30 -0.08319 0.00037 -0.00001 0.00004 0.00003 -0.08316 D31 -0.04761 -0.00037 -0.00003 0.00008 0.00005 -0.04757 D32 3.03034 0.00037 -0.00002 0.00006 0.00004 3.03038 D33 -0.56549 0.00146 0.00000 0.00000 0.00000 -0.56549 D34 2.63822 0.00074 0.00000 -0.00002 -0.00003 2.63819 D35 2.63769 0.00074 -0.00001 0.00001 0.00000 2.63770 D36 -0.44178 0.00002 -0.00001 -0.00001 -0.00002 -0.44181 D37 3.12381 -0.00037 -0.00001 0.00000 0.00000 3.12381 D38 -0.04641 -0.00037 -0.00002 0.00003 0.00000 -0.04641 D39 -0.08196 0.00037 -0.00001 0.00003 0.00003 -0.08193 D40 3.03100 0.00037 -0.00002 0.00005 0.00003 3.03103 D41 -0.16517 0.00000 -0.00005 -0.00012 -0.00017 -0.16535 D42 2.97764 0.00000 -0.00005 -0.00013 -0.00018 2.97746 D43 3.00435 0.00000 -0.00004 -0.00014 -0.00018 3.00417 D44 -0.13602 0.00000 -0.00004 -0.00015 -0.00019 -0.13621 D45 3.12954 0.00000 -0.00001 -0.00001 -0.00001 3.12953 D46 -0.02560 0.00000 -0.00001 -0.00001 -0.00002 -0.02562 D47 -0.01326 0.00000 -0.00001 0.00000 -0.00001 -0.01326 D48 3.11478 0.00000 -0.00001 -0.00001 -0.00001 3.11477 D49 -3.13168 0.00000 0.00000 0.00001 0.00001 -3.13167 D50 0.00456 0.00000 0.00000 0.00001 0.00001 0.00457 D51 0.01106 0.00000 0.00000 0.00000 0.00001 0.01107 D52 -3.13588 0.00000 0.00000 0.00001 0.00001 -3.13588 D53 0.00691 0.00000 0.00000 0.00000 0.00001 0.00691 D54 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D55 -3.12120 0.00000 0.00001 0.00001 0.00001 -3.12119 D56 0.01238 0.00000 0.00000 0.00001 0.00001 0.01239 D57 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D58 3.13743 0.00000 0.00000 -0.00001 -0.00002 3.13742 D59 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D60 0.00388 0.00000 0.00000 -0.00001 -0.00001 0.00387 D61 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D62 3.13702 0.00000 0.00000 0.00000 0.00000 3.13702 D63 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D64 0.00168 0.00000 0.00000 0.00002 0.00002 0.00169 D65 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D66 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D67 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D68 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.508658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4094 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4644 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3521 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4562 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3521 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4644 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4094 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4079 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0925 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7465 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.161 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3248 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7012 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9733 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.756 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8543 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3895 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9448 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7948 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2555 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4661 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5656 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9667 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4119 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3388 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2484 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2391 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.9528 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.7905 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.3872 -DE/DX = 0.0 ! ! A23 A(10,11,27) 119.0772 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.444 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.3846 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.4498 -DE/DX = 0.0 ! ! A27 A(13,12,26) 119.0725 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2521 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.7896 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.9401 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.3901 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8521 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7578 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9442 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7911 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2602 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4644 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5714 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9627 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4154 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2449 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3387 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0896 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1629 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7475 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3245 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9708 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1499 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8579 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8787 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1707 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2234 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8681 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7479 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.1032 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6216 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.508 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6683 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.2021 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.738 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4494 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.398 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.4146 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.4128 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -8.0183 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.7245 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 171.8443 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3867 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9187 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.805 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7269 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.106 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.751 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4241 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.221 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.8799 -DE/DX = -0.0004 ! ! D30 D(3,10,11,27) -4.7663 -DE/DX = 0.0004 ! ! D31 D(28,10,11,12) -2.728 -DE/DX = -0.0004 ! ! D32 D(28,10,11,27) 173.6258 -DE/DX = 0.0004 ! ! D33 D(10,11,12,13) -32.4001 -DE/DX = 0.0015 ! ! D34 D(10,11,12,26) 151.1589 -DE/DX = 0.0007 ! ! D35 D(27,11,12,13) 151.1287 -DE/DX = 0.0007 ! ! D36 D(27,11,12,26) -25.3124 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.9812 -DE/DX = -0.0004 ! ! D38 D(11,12,13,25) -2.6594 -DE/DX = -0.0004 ! ! D39 D(26,12,13,14) -4.6958 -DE/DX = 0.0004 ! ! D40 D(26,12,13,25) 173.6637 -DE/DX = 0.0004 ! ! D41 D(12,13,14,15) -9.4638 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.606 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.1368 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.7934 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3096 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.467 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7595 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4639 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4319 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2613 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6339 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6729 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3956 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9369 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8318 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7095 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1193 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7617 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4202 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2222 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2457 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7381 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8878 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.096 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1404 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8314 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8757 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01351031 RMS(Int)= 0.00369440 Iteration 2 RMS(Cart)= 0.00015176 RMS(Int)= 0.00369403 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369403 Iteration 1 RMS(Cart)= 0.00683039 RMS(Int)= 0.00187727 Iteration 2 RMS(Cart)= 0.00346325 RMS(Int)= 0.00209876 Iteration 3 RMS(Cart)= 0.00175825 RMS(Int)= 0.00235110 Iteration 4 RMS(Cart)= 0.00089320 RMS(Int)= 0.00250458 Iteration 5 RMS(Cart)= 0.00045389 RMS(Int)= 0.00258782 Iteration 6 RMS(Cart)= 0.00023069 RMS(Int)= 0.00263134 Iteration 7 RMS(Cart)= 0.00011725 RMS(Int)= 0.00265375 Iteration 8 RMS(Cart)= 0.00005960 RMS(Int)= 0.00266522 Iteration 9 RMS(Cart)= 0.00003029 RMS(Int)= 0.00267106 Iteration 10 RMS(Cart)= 0.00001540 RMS(Int)= 0.00267404 Iteration 11 RMS(Cart)= 0.00000783 RMS(Int)= 0.00267556 Iteration 12 RMS(Cart)= 0.00000398 RMS(Int)= 0.00267633 Iteration 13 RMS(Cart)= 0.00000202 RMS(Int)= 0.00267672 Iteration 14 RMS(Cart)= 0.00000103 RMS(Int)= 0.00267692 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.00267702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699856 0.505528 0.160729 2 6 0 2.533578 0.569677 1.542550 3 6 0 1.362200 0.093499 2.161717 4 6 0 0.364478 -0.464674 1.337454 5 6 0 0.528819 -0.526795 -0.042562 6 6 0 1.696342 -0.041455 -0.640161 7 1 0 1.822708 -0.095417 -1.718007 8 1 0 -0.254589 -0.963225 -0.656885 9 1 0 -0.541676 -0.865137 1.782638 10 6 0 1.239895 0.197578 3.617290 11 6 0 0.136938 -0.034108 4.364381 12 6 0 0.070779 0.041275 5.817160 13 6 0 1.100530 -0.193352 6.661485 14 6 0 1.089910 -0.091464 8.122343 15 6 0 0.020064 0.462900 8.853425 16 6 0 0.057487 0.521381 10.242818 17 6 0 1.166473 0.036251 10.943295 18 6 0 2.240132 -0.506554 10.236051 19 6 0 2.200848 -0.567230 8.844659 20 1 0 3.039999 -0.994096 8.299868 21 1 0 3.109946 -0.883230 10.767932 22 1 0 1.193622 0.087242 12.028332 23 1 0 -0.779633 0.954620 10.784230 24 1 0 -0.842506 0.862717 8.328312 25 1 0 2.046865 -0.519411 6.230450 26 1 0 -0.909012 0.281417 6.229118 27 1 0 -0.801877 -0.272086 3.865028 28 1 0 2.143701 0.522167 4.132566 29 1 0 3.318851 0.999399 2.160507 30 1 0 3.613950 0.882583 -0.290524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.441935 1.407921 0.000000 4 C 2.789259 2.411834 1.409402 0.000000 5 C 2.412555 2.780988 2.436829 1.391155 0.000000 6 C 1.395584 2.416335 2.824957 2.421557 1.398496 7 H 2.158743 3.402781 3.911523 3.405676 2.160405 8 H 3.399188 3.867970 3.416898 2.146902 1.087011 9 H 3.875157 3.401989 2.165047 1.086128 2.142847 10 C 3.764855 2.473180 1.464405 2.530333 3.798008 11 C 4.952822 3.751156 2.523743 3.065852 4.451681 12 C 6.254821 4.961540 3.877210 4.517743 5.904985 13 C 6.730981 5.370226 4.516488 5.381514 6.736638 14 C 8.144668 6.768675 5.969708 6.833758 8.195732 15 C 9.096486 7.731626 6.834964 7.580820 8.965317 16 C 10.422614 9.045884 8.196924 8.965046 10.349390 17 C 10.901157 9.514595 8.783946 9.652269 11.018743 18 C 10.136458 8.764778 8.144059 9.094221 10.420120 19 C 8.764157 7.397571 6.767688 7.729223 9.043230 20 H 8.283124 6.954365 6.455600 7.477560 8.724709 21 H 10.705586 9.356858 8.836037 9.830905 11.120074 22 H 11.970117 10.582053 9.868057 10.737176 12.104772 23 H 11.187819 9.825182 8.926181 9.621069 11.005729 24 H 8.909844 7.584879 6.593885 7.217401 8.595512 25 H 6.190187 4.837293 4.171213 5.174440 6.454085 26 H 7.063957 5.822236 4.662345 5.109481 6.484947 27 H 5.156418 4.150630 2.778156 2.790359 4.135806 28 H 4.010620 2.619626 2.163041 3.457186 4.597811 29 H 2.150854 1.087743 2.156187 3.398418 3.868729 30 H 1.086908 2.150645 3.421479 3.876143 3.400863 6 7 8 9 10 6 C 0.000000 7 H 1.086569 0.000000 8 H 2.157794 2.488822 0.000000 9 H 3.399578 4.293867 2.458316 0.000000 10 C 4.288515 5.375026 4.674347 2.769351 0.000000 11 C 5.241873 6.311975 5.121491 2.795805 1.352161 12 C 6.659301 7.737356 6.559584 4.180197 2.496135 13 C 7.327489 8.411124 7.482486 5.191463 3.072356 14 C 8.783606 9.867598 8.924265 6.591851 4.516807 15 C 9.653623 10.738548 9.620565 7.216319 5.382889 16 C 11.020066 12.106105 11.004771 8.593956 6.737994 17 C 11.595829 12.678981 11.729559 9.362046 7.328149 18 C 10.899725 11.968408 11.184286 8.906584 6.730845 19 C 9.512768 10.579957 9.821676 7.581710 5.369706 20 H 9.090492 10.131497 9.543516 7.437696 5.156258 21 H 11.526119 12.576816 11.910203 9.698978 7.469733 22 H 12.679116 13.761938 12.810759 10.435158 8.411893 23 H 11.731979 12.813301 11.612620 9.186773 7.484427 24 H 9.364656 10.437908 9.187682 6.776565 5.193509 25 H 6.896130 7.962913 7.275236 5.157820 2.827345 26 H 7.353849 8.411961 7.028118 4.606593 3.383264 27 H 5.156648 6.171704 4.607049 2.180771 2.109690 28 H 4.826667 5.891829 5.558510 3.828580 1.089831 29 H 3.399949 4.298830 4.955711 4.303830 2.662178 30 H 2.157153 2.490530 4.301956 4.962031 4.623460 11 12 13 14 15 11 C 0.000000 12 C 1.456237 0.000000 13 C 2.496108 1.352155 0.000000 14 C 3.877335 2.523909 1.464446 0.000000 15 C 4.517985 3.065819 2.530351 1.409386 0.000000 16 C 5.905159 4.451644 3.797990 2.436779 1.391127 17 C 6.659355 5.241931 4.288469 2.824879 2.421537 18 C 6.254849 4.953061 3.764879 2.441940 2.789301 19 C 4.961535 3.751429 2.473202 1.407933 2.411859 20 H 4.983713 4.006507 2.662147 2.156179 3.398422 21 H 7.110924 5.882294 4.623482 3.421487 3.876180 22 H 7.737406 6.312016 5.374983 3.911450 3.405641 23 H 6.559889 5.121444 4.674386 3.416888 2.146931 24 H 4.180473 2.795486 2.769294 2.164975 1.086105 25 H 2.713955 2.095255 1.089795 2.162905 3.457289 26 H 2.161205 1.089664 2.109646 2.778314 2.789822 27 H 1.089661 2.161144 3.383124 4.662212 5.108806 28 H 2.095299 2.714059 2.827650 4.171971 5.176857 29 H 4.006217 4.983883 5.157752 6.457682 7.480974 30 H 5.882013 7.110954 7.470298 8.837188 9.833817 16 17 18 19 20 16 C 0.000000 17 C 1.398524 0.000000 18 C 2.412599 1.395556 0.000000 19 C 2.780993 2.416278 1.393269 0.000000 20 H 3.868734 3.399915 2.150881 1.087743 0.000000 21 H 3.400909 2.157148 1.086903 2.150650 2.471542 22 H 2.160403 1.086573 2.158714 3.402736 4.298819 23 H 1.087011 2.157784 3.399193 3.867976 4.955718 24 H 2.142855 3.399585 3.875181 3.401965 4.303767 25 H 4.597822 4.826464 4.010281 2.619176 2.343956 26 H 4.135395 5.156667 5.156891 4.151203 4.637847 27 H 6.484158 7.353322 7.063904 5.822387 5.911778 28 H 6.456584 6.897617 6.190323 4.836721 4.524247 29 H 8.728617 9.093831 8.285285 6.955727 6.460923 30 H 11.123408 11.528448 10.706347 9.356836 8.811707 21 22 23 24 25 21 H 0.000000 22 H 2.490526 0.000000 23 H 4.301951 2.488749 0.000000 24 H 4.962051 4.293870 2.458441 0.000000 25 H 4.674531 5.891645 5.558666 3.828807 0.000000 26 H 6.173269 6.171682 4.606408 2.179209 3.062439 27 H 7.957760 8.411342 7.027138 4.605468 3.711028 28 H 6.851047 7.964605 7.278567 5.161172 2.344223 29 H 8.813382 10.135216 9.548203 7.441599 4.526497 30 H 11.209887 12.579538 11.914653 9.702821 6.851602 26 27 28 29 30 26 H 0.000000 27 H 2.430383 0.000000 28 H 3.711138 3.062490 0.000000 29 H 5.911338 4.637076 2.344727 0.000000 30 H 7.957658 6.172633 4.674961 2.471494 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2874766 0.1531961 0.1464481 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.5380863988 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000870 -0.002108 -0.000035 Rot= 1.000000 0.000109 -0.000001 0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111121521 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007467 -0.000019535 0.000013377 2 6 0.000039123 0.000000421 -0.000038268 3 6 -0.000041189 0.000158282 0.000163958 4 6 -0.000014489 -0.000020195 -0.000031632 5 6 -0.000005782 -0.000002473 0.000017346 6 6 -0.000000105 -0.000000131 0.000001569 7 1 0.000000135 0.000000766 0.000001322 8 1 0.000011215 0.000007146 0.000006409 9 1 0.000018261 0.000016216 -0.000019145 10 6 0.000173082 -0.000818889 -0.000275020 11 6 -0.000077969 0.000146033 0.000262316 12 6 -0.000063914 -0.000152818 -0.000259731 13 6 0.000142074 0.000817997 0.000289403 14 6 -0.000016922 -0.000148667 -0.000173660 15 6 -0.000023371 0.000025265 0.000028342 16 6 0.000005448 0.000003148 -0.000019099 17 6 0.000000996 -0.000003619 0.000003426 18 6 0.000013816 0.000015306 -0.000011403 19 6 0.000023803 0.000001297 0.000045239 20 1 -0.000016248 -0.000004265 0.000007145 21 1 -0.000012064 0.000004428 -0.000003663 22 1 -0.000001209 -0.000001551 -0.000000997 23 1 0.000011855 -0.000005028 -0.000006665 24 1 0.000005465 -0.000019090 0.000018367 25 1 -0.000047578 -0.000123583 0.000160002 26 1 -0.000032542 -0.000636659 0.000054099 27 1 -0.000031356 0.000632191 -0.000051039 28 1 -0.000041198 0.000133225 -0.000177381 29 1 -0.000014563 -0.000001911 -0.000005408 30 1 -0.000012242 -0.000003306 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818889 RMS 0.000175352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000620155 RMS 0.000131564 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.00228 0.01412 0.01732 0.01801 Eigenvalues --- 0.01961 0.02018 0.02050 0.02082 0.02138 Eigenvalues --- 0.02150 0.02163 0.02180 0.02237 0.02324 Eigenvalues --- 0.02384 0.02474 0.02509 0.02571 0.02596 Eigenvalues --- 0.02648 0.02692 0.02725 0.02768 0.02820 Eigenvalues --- 0.02876 0.11693 0.11942 0.12186 0.12510 Eigenvalues --- 0.13104 0.13554 0.14022 0.14172 0.14678 Eigenvalues --- 0.15441 0.15557 0.15807 0.15908 0.15989 Eigenvalues --- 0.17170 0.17800 0.19035 0.20655 0.20843 Eigenvalues --- 0.21849 0.22148 0.22269 0.22475 0.23039 Eigenvalues --- 0.23806 0.24740 0.32443 0.32930 0.33626 Eigenvalues --- 0.34824 0.34901 0.35063 0.35087 0.35117 Eigenvalues --- 0.35145 0.35187 0.35201 0.35210 0.35226 Eigenvalues --- 0.35262 0.35325 0.35420 0.35530 0.36695 Eigenvalues --- 0.37846 0.41833 0.41973 0.42331 0.42832 Eigenvalues --- 0.44750 0.45609 0.46604 0.47775 0.48615 Eigenvalues --- 0.48791 0.58602 0.591761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.61606505D-05 EMin= 2.04615436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01673509 RMS(Int)= 0.00005770 Iteration 2 RMS(Cart)= 0.00019015 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001104 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00002 0.00000 -0.00008 -0.00008 2.63281 R2 2.63727 -0.00001 0.00000 -0.00002 -0.00002 2.63725 R3 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05392 R4 2.66059 0.00003 0.00000 0.00022 0.00022 2.66081 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66338 0.00002 0.00000 0.00020 0.00020 2.66358 R7 2.76733 -0.00012 0.00000 -0.00070 -0.00070 2.76663 R8 2.62890 -0.00002 0.00000 -0.00011 -0.00011 2.62880 R9 2.05249 -0.00003 0.00000 -0.00011 -0.00011 2.05238 R10 2.64277 -0.00001 0.00000 -0.00001 -0.00001 2.64276 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 R13 2.55521 0.00019 0.00000 0.00067 0.00067 2.55589 R14 2.05948 -0.00008 0.00000 -0.00009 -0.00009 2.05939 R15 2.75189 0.00012 0.00000 -0.00109 -0.00109 2.75079 R16 2.05916 -0.00009 0.00000 -0.00030 -0.00030 2.05886 R17 2.55520 0.00018 0.00000 0.00066 0.00066 2.55587 R18 2.05917 -0.00009 0.00000 -0.00031 -0.00031 2.05885 R19 2.76740 -0.00012 0.00000 -0.00072 -0.00072 2.76668 R20 2.05941 -0.00007 0.00000 -0.00008 -0.00008 2.05934 R21 2.66335 0.00003 0.00000 0.00023 0.00023 2.66358 R22 2.66061 0.00003 0.00000 0.00022 0.00022 2.66083 R23 2.62885 -0.00002 0.00000 -0.00011 -0.00011 2.62874 R24 2.05244 -0.00002 0.00000 -0.00004 -0.00004 2.05240 R25 2.64283 -0.00001 0.00000 0.00001 0.00001 2.64284 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63722 -0.00001 0.00000 0.00001 0.00001 2.63723 R28 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R29 2.63290 -0.00002 0.00000 -0.00011 -0.00011 2.63278 R30 2.05395 -0.00001 0.00000 -0.00004 -0.00004 2.05391 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09600 0.00000 0.00000 0.00004 0.00004 2.09604 A2 2.08996 0.00000 0.00000 -0.00002 -0.00002 2.08994 A3 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A4 2.11751 0.00001 0.00000 0.00014 0.00014 2.11765 A5 2.08918 0.00000 0.00000 -0.00006 -0.00006 2.08912 A6 2.07649 -0.00001 0.00000 -0.00008 -0.00008 2.07641 A7 2.05525 -0.00003 0.00000 -0.00028 -0.00028 2.05497 A8 2.07438 0.00000 0.00000 -0.00015 -0.00015 2.07423 A9 2.15355 0.00003 0.00000 0.00043 0.00043 2.15399 A10 2.11088 0.00001 0.00000 0.00009 0.00009 2.11097 A11 2.09083 0.00000 0.00000 0.00010 0.00010 2.09093 A12 2.08139 -0.00001 0.00000 -0.00019 -0.00019 2.08119 A13 2.10252 0.00001 0.00000 0.00010 0.00010 2.10262 A14 2.08681 0.00000 0.00000 -0.00007 -0.00007 2.08674 A15 2.09383 -0.00001 0.00000 -0.00003 -0.00003 2.09380 A16 2.08415 0.00000 0.00000 -0.00009 -0.00009 2.08406 A17 2.10030 0.00000 0.00000 0.00003 0.00003 2.10033 A18 2.09872 0.00000 0.00000 0.00007 0.00007 2.09878 A19 2.22073 -0.00001 0.00000 -0.00011 -0.00011 2.22062 A20 2.00629 -0.00014 0.00000 -0.00133 -0.00133 2.00496 A21 2.05586 0.00015 0.00000 0.00140 0.00140 2.05726 A22 2.18878 0.00062 0.00000 0.00420 0.00414 2.19292 A23 2.07945 -0.00037 0.00000 -0.00268 -0.00274 2.07671 A24 2.01456 -0.00025 0.00000 -0.00202 -0.00207 2.01249 A25 2.18875 0.00061 0.00000 0.00428 0.00422 2.19297 A26 2.01465 -0.00024 0.00000 -0.00183 -0.00188 2.01277 A27 2.07938 -0.00038 0.00000 -0.00298 -0.00303 2.07635 A28 2.22094 -0.00003 0.00000 -0.00048 -0.00048 2.22046 A29 2.05585 0.00015 0.00000 0.00151 0.00151 2.05736 A30 2.00608 -0.00013 0.00000 -0.00107 -0.00107 2.00500 A31 2.15355 0.00002 0.00000 0.00030 0.00030 2.15385 A32 2.07435 0.00001 0.00000 -0.00005 -0.00005 2.07430 A33 2.05528 -0.00003 0.00000 -0.00025 -0.00025 2.05503 A34 2.11086 0.00000 0.00000 0.00005 0.00005 2.11091 A35 2.09077 0.00001 0.00000 0.00006 0.00006 2.09083 A36 2.08147 -0.00001 0.00000 -0.00011 -0.00011 2.08136 A37 2.10249 0.00002 0.00000 0.00012 0.00012 2.10261 A38 2.08690 -0.00001 0.00000 -0.00002 -0.00002 2.08687 A39 2.09377 -0.00001 0.00000 -0.00009 -0.00009 2.09368 A40 2.08421 0.00000 0.00000 -0.00009 -0.00009 2.08412 A41 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A42 2.10029 0.00000 0.00000 0.00009 0.00009 2.10038 A43 2.09595 0.00000 0.00000 0.00002 0.00002 2.09597 A44 2.09726 0.00000 0.00000 -0.00004 -0.00004 2.09722 A45 2.08997 0.00000 0.00000 0.00002 0.00002 2.08999 A46 2.11750 0.00001 0.00000 0.00016 0.00016 2.11765 A47 2.07646 -0.00001 0.00000 -0.00011 -0.00011 2.07635 A48 2.08922 -0.00001 0.00000 -0.00005 -0.00005 2.08917 D1 -0.00262 0.00001 0.00000 0.00007 0.00007 -0.00254 D2 -3.13912 0.00000 0.00000 -0.00001 -0.00001 -3.13912 D3 3.13947 0.00000 0.00000 0.00001 0.00001 3.13948 D4 0.00297 0.00000 0.00000 -0.00007 -0.00007 0.00290 D5 -0.00390 0.00000 0.00000 -0.00001 -0.00001 -0.00391 D6 -3.13930 0.00000 0.00000 -0.00004 -0.00004 -3.13934 D7 3.13720 0.00000 0.00000 0.00005 0.00005 3.13725 D8 0.00180 0.00000 0.00000 0.00002 0.00002 0.00182 D9 0.01086 0.00000 0.00000 -0.00006 -0.00006 0.01079 D10 -3.13300 -0.00002 0.00000 -0.00040 -0.00040 -3.13340 D11 -3.13579 0.00000 0.00000 0.00002 0.00002 -3.13577 D12 0.00353 -0.00001 0.00000 -0.00032 -0.00032 0.00321 D13 -0.01289 0.00000 0.00000 -0.00002 -0.00002 -0.01291 D14 3.11453 0.00000 0.00000 0.00010 0.00010 3.11464 D15 3.13108 0.00001 0.00000 0.00034 0.00034 3.13142 D16 -0.02468 0.00002 0.00000 0.00046 0.00046 -0.02422 D17 2.97441 -0.00003 0.00000 0.00367 0.00367 2.97808 D18 -0.13981 0.00009 0.00000 0.00529 0.00528 -0.13453 D19 -0.16958 -0.00005 0.00000 0.00331 0.00331 -0.16627 D20 2.99938 0.00007 0.00000 0.00493 0.00492 3.00430 D21 0.00676 0.00000 0.00000 0.00008 0.00008 0.00684 D22 3.14017 0.00000 0.00000 0.00021 0.00021 3.14038 D23 -3.12074 0.00000 0.00000 -0.00004 -0.00004 -3.12078 D24 0.01267 0.00000 0.00000 0.00009 0.00009 0.01276 D25 0.00185 0.00000 0.00000 -0.00007 -0.00007 0.00178 D26 3.13725 0.00000 0.00000 -0.00004 -0.00004 3.13722 D27 -3.13153 0.00000 0.00000 -0.00020 -0.00020 -3.13173 D28 0.00387 0.00000 0.00000 -0.00017 -0.00017 0.00370 D29 3.10613 0.00008 0.00000 0.01121 0.01120 3.11733 D30 -0.06721 0.00003 0.00000 -0.00909 -0.00909 -0.07630 D31 -0.06352 -0.00004 0.00000 0.00951 0.00951 -0.05401 D32 3.04633 -0.00009 0.00000 -0.01079 -0.01079 3.03555 D33 -0.50266 0.00046 0.00000 0.00000 0.00000 -0.50266 D34 2.67013 0.00052 0.00000 0.01995 0.01995 2.69008 D35 2.66964 0.00052 0.00000 0.01965 0.01965 2.68929 D36 -0.44077 0.00057 0.00000 0.03960 0.03960 -0.40116 D37 3.10786 0.00008 0.00000 0.01121 0.01121 3.11907 D38 -0.06236 -0.00004 0.00000 0.00929 0.00928 -0.05308 D39 -0.06598 0.00003 0.00000 -0.00939 -0.00938 -0.07537 D40 3.04698 -0.00009 0.00000 -0.01131 -0.01131 3.03567 D41 -0.16535 -0.00006 0.00000 0.00041 0.00041 -0.16494 D42 2.97746 -0.00005 0.00000 0.00074 0.00074 2.97819 D43 3.00417 0.00006 0.00000 0.00225 0.00225 3.00642 D44 -0.13621 0.00007 0.00000 0.00258 0.00258 -0.13363 D45 3.12953 0.00001 0.00000 0.00031 0.00031 3.12984 D46 -0.02562 0.00002 0.00000 0.00037 0.00037 -0.02525 D47 -0.01326 0.00000 0.00000 -0.00001 -0.00001 -0.01328 D48 3.11477 0.00001 0.00000 0.00005 0.00005 3.11482 D49 -3.13167 -0.00001 0.00000 -0.00024 -0.00024 -3.13191 D50 0.00457 -0.00001 0.00000 -0.00040 -0.00040 0.00418 D51 0.01107 0.00000 0.00000 0.00007 0.00007 0.01114 D52 -3.13588 0.00000 0.00000 -0.00009 -0.00009 -3.13596 D53 0.00691 0.00000 0.00000 -0.00004 -0.00004 0.00687 D54 3.14049 0.00000 0.00000 -0.00002 -0.00002 3.14048 D55 -3.12119 0.00000 0.00000 -0.00010 -0.00010 -3.12129 D56 0.01239 0.00000 0.00000 -0.00008 -0.00008 0.01231 D57 0.00208 0.00000 0.00000 0.00004 0.00004 0.00212 D58 3.13742 0.00000 0.00000 0.00012 0.00012 3.13753 D59 -3.13147 0.00000 0.00000 0.00002 0.00002 -3.13145 D60 0.00387 0.00000 0.00000 0.00009 0.00009 0.00396 D61 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D62 3.13702 0.00000 0.00000 0.00004 0.00004 3.13707 D63 -3.13962 0.00000 0.00000 -0.00006 -0.00006 -3.13968 D64 0.00169 0.00000 0.00000 -0.00003 -0.00003 0.00166 D65 -0.00245 0.00000 0.00000 -0.00007 -0.00007 -0.00252 D66 -3.13865 0.00000 0.00000 0.00009 0.00009 -3.13856 D67 3.13942 0.00000 0.00000 -0.00010 -0.00010 3.13932 D68 0.00322 0.00000 0.00000 0.00006 0.00006 0.00328 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.040375 0.001800 NO RMS Displacement 0.016628 0.001200 NO Predicted change in Energy=-2.818892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.696736 0.496915 0.149104 2 6 0 2.538725 0.557655 1.532005 3 6 0 1.366530 0.089853 2.156260 4 6 0 0.359259 -0.456329 1.335406 5 6 0 0.515382 -0.514918 -0.045662 6 6 0 1.683900 -0.038077 -0.648126 7 1 0 1.803785 -0.089310 -1.726840 8 1 0 -0.275435 -0.941862 -0.657118 9 1 0 -0.548069 -0.850153 1.783968 10 6 0 1.253880 0.189551 3.612548 11 6 0 0.153943 -0.038679 4.365776 12 6 0 0.088033 0.043351 5.817625 13 6 0 1.115018 -0.185381 6.667481 14 6 0 1.094438 -0.087575 8.128130 15 6 0 0.015473 0.455615 8.854414 16 6 0 0.044223 0.510831 10.244087 17 6 0 1.153168 0.033546 10.950011 18 6 0 2.235674 -0.498088 10.247772 19 6 0 2.205184 -0.555477 8.856081 20 1 0 3.051207 -0.973710 8.315269 21 1 0 3.105514 -0.868607 10.783874 22 1 0 1.173339 0.081925 12.035314 23 1 0 -0.799794 0.935392 10.781616 24 1 0 -0.847507 0.849244 8.325356 25 1 0 2.066545 -0.504354 6.242724 26 1 0 -0.896667 0.265363 6.227602 27 1 0 -0.789644 -0.261000 3.868553 28 1 0 2.162851 0.508930 4.121856 29 1 0 3.331318 0.978034 2.147009 30 1 0 3.611671 0.867316 -0.305894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393224 0.000000 3 C 2.442095 1.408039 0.000000 4 C 2.789227 2.411822 1.409507 0.000000 5 C 2.412477 2.780893 2.436937 1.391099 0.000000 6 C 1.395575 2.416318 2.825186 2.421572 1.398491 7 H 2.158747 3.402760 3.911747 3.405688 2.160436 8 H 3.399099 3.867855 3.416955 2.146795 1.086991 9 H 3.875066 3.402015 2.165156 1.086071 2.142629 10 C 3.764539 2.472849 1.464037 2.530392 3.797915 11 C 4.953078 3.751407 2.523657 3.065897 4.451767 12 C 6.256451 4.963560 3.878441 4.518133 5.905288 13 C 6.742151 5.380721 4.526602 5.392181 6.747922 14 C 8.159279 6.783151 5.980697 6.842336 8.205413 15 C 9.108968 7.745636 6.842835 7.581907 8.966783 16 C 10.437658 9.062290 8.206014 8.966563 10.351478 17 C 10.920481 9.533797 8.796519 9.659756 11.027801 18 C 10.158037 8.784704 8.159268 9.107851 10.436210 19 C 8.784111 7.415686 6.782874 7.744535 9.060800 20 H 8.305097 6.972832 6.473229 7.498850 8.749061 21 H 10.729869 9.378302 8.853159 9.848119 11.140590 22 H 11.990619 10.602363 9.880946 10.744323 12.113592 23 H 11.201263 9.840919 8.933345 9.618273 11.002865 24 H 8.918346 7.596131 6.598210 7.212503 8.590247 25 H 6.207406 4.851977 4.188351 5.196047 6.476883 26 H 7.065005 5.825459 4.661404 5.102134 6.477388 27 H 5.153987 4.148216 2.775631 2.788362 4.133842 28 H 4.008483 2.617438 2.161786 3.456729 4.596806 29 H 2.150766 1.087728 2.156234 3.398416 3.868618 30 H 1.086888 2.150576 3.421595 3.876092 3.400779 6 7 8 9 10 6 C 0.000000 7 H 1.086564 0.000000 8 H 2.157754 2.488836 0.000000 9 H 3.399447 4.293702 2.457975 0.000000 10 C 4.288365 5.374870 4.674286 2.769785 0.000000 11 C 5.242135 6.312251 5.121481 2.795897 1.352517 12 C 6.660282 7.738240 6.559348 4.180115 2.498587 13 C 7.339172 8.423079 7.493689 5.201584 3.080986 14 C 8.796169 9.880466 8.932353 6.597555 4.526886 15 C 9.660520 10.745136 9.618046 7.212060 5.392736 16 C 11.028606 12.114427 11.002216 8.589336 6.748615 17 C 11.610495 12.694130 11.735321 9.364372 7.339812 18 C 10.919555 11.989369 11.199073 8.916790 6.742623 19 C 9.532544 10.600785 9.838888 7.594867 5.380955 20 H 9.115228 10.157863 9.569289 7.458414 5.167121 21 H 11.549952 12.602372 11.930318 9.713255 7.481722 22 H 12.694279 13.777651 12.815807 10.436575 8.423839 23 H 11.736924 12.817571 11.603606 9.176557 7.494624 24 H 9.365828 10.438241 9.177154 6.765158 5.202075 25 H 6.917199 7.984689 7.299596 5.180375 2.838970 26 H 7.350309 8.407817 7.017313 4.594755 3.386607 27 H 5.154465 6.169585 4.605397 2.179668 2.108205 28 H 4.825074 5.890167 5.557754 3.829088 1.089782 29 H 3.399889 4.298754 4.955582 4.303918 2.661814 30 H 2.157118 2.490517 4.301869 4.961922 4.623065 11 12 13 14 15 11 C 0.000000 12 C 1.455657 0.000000 13 C 2.498607 1.352506 0.000000 14 C 3.878431 2.523574 1.464064 0.000000 15 C 4.517895 3.065504 2.530326 1.409507 0.000000 16 C 5.904959 4.451295 3.797818 2.436866 1.391067 17 C 6.660016 5.241755 4.288291 2.825090 2.421574 18 C 6.256400 4.952951 3.764590 2.442094 2.789317 19 C 4.963618 3.751418 2.472933 1.408049 2.411876 20 H 4.986674 4.006624 2.661859 2.156200 3.398431 21 H 7.112843 5.882218 4.623155 3.421610 3.876176 22 H 7.737928 6.311817 5.374801 3.911655 3.405646 23 H 6.559073 5.121053 4.674264 3.416953 2.146847 24 H 4.179663 2.795248 2.769567 2.165105 1.086085 25 H 2.719896 2.096473 1.089755 2.161817 3.456785 26 H 2.159310 1.089498 2.107971 2.775080 2.787173 27 H 1.089502 2.159127 3.386364 4.660884 5.101035 28 H 2.096445 2.719791 2.839054 4.188980 5.197228 29 H 4.006537 4.986577 5.167222 6.474022 7.500469 30 H 5.882279 7.112835 7.481270 8.853306 9.849537 16 17 18 19 20 16 C 0.000000 17 C 1.398530 0.000000 18 C 2.412548 1.395561 0.000000 19 C 2.780886 2.416242 1.393208 0.000000 20 H 3.868611 3.399850 2.150786 1.087728 0.000000 21 H 3.400841 2.157113 1.086882 2.150589 2.471438 22 H 2.160406 1.086568 2.158767 3.402721 4.298778 23 H 1.086993 2.157717 3.399106 3.867851 4.955577 24 H 2.142717 3.399541 3.875177 3.402034 4.303863 25 H 4.596879 4.825158 4.008623 2.617531 2.342071 26 H 4.132515 5.153320 5.153270 4.147789 4.634583 27 H 6.475994 7.349035 7.064220 5.825045 5.918900 28 H 6.478449 6.918753 6.208562 4.852591 4.535649 29 H 8.751340 9.117524 8.306729 6.973628 6.475739 30 H 11.142525 11.551398 10.730217 9.377864 8.833343 21 22 23 24 25 21 H 0.000000 22 H 2.490565 0.000000 23 H 4.301843 2.488658 0.000000 24 H 4.962026 4.293762 2.458234 0.000000 25 H 4.672706 5.890301 5.557905 3.829006 0.000000 26 H 6.169519 6.168314 4.604060 2.178051 3.061588 27 H 7.960095 8.406360 7.015832 4.593373 3.722060 28 H 6.867948 7.986506 7.301475 5.181455 2.352466 29 H 8.834960 10.160633 9.572061 7.459969 4.535637 30 H 11.236217 12.604274 11.933086 9.715095 6.866825 26 27 28 29 30 26 H 0.000000 27 H 2.419426 0.000000 28 H 3.722115 3.061729 0.000000 29 H 5.919036 4.634787 2.342092 0.000000 30 H 7.960780 6.170144 4.672525 2.471353 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3015524 0.1528183 0.1460435 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2511428249 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000839 -0.000954 0.000052 Rot= 1.000000 0.000053 -0.000006 0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111149491 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004737 -0.000006232 0.000001385 2 6 0.000005572 -0.000000259 -0.000001612 3 6 -0.000010649 0.000004451 -0.000013124 4 6 0.000006068 0.000001465 0.000003153 5 6 -0.000010146 0.000000859 0.000000699 6 6 0.000009718 0.000004973 0.000001424 7 1 -0.000002400 0.000000606 -0.000000343 8 1 0.000002642 -0.000003219 -0.000000704 9 1 -0.000000242 -0.000000422 0.000003489 10 6 0.000193369 -0.000841689 0.000091525 11 6 -0.000203497 0.001766755 -0.000143716 12 6 -0.000207415 -0.001778525 0.000132537 13 6 0.000193282 0.000844893 -0.000079269 14 6 0.000003157 -0.000002966 0.000028020 15 6 -0.000002710 0.000003743 -0.000015249 16 6 0.000005628 0.000000908 0.000012217 17 6 0.000001000 -0.000004018 -0.000007211 18 6 -0.000008586 0.000007118 0.000014186 19 6 -0.000002640 -0.000003931 -0.000013480 20 1 0.000000829 0.000001673 0.000002365 21 1 0.000002473 -0.000001939 -0.000001935 22 1 0.000004698 0.000001511 -0.000000615 23 1 -0.000002087 -0.000000816 -0.000004668 24 1 -0.000003131 0.000000229 0.000000749 25 1 0.000005105 0.000022806 -0.000004639 26 1 0.000010014 0.000012086 0.000004609 27 1 0.000009692 -0.000009557 -0.000013482 28 1 0.000006949 -0.000019596 0.000004082 29 1 -0.000002285 -0.000001987 0.000001760 30 1 0.000000329 0.000001081 -0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778525 RMS 0.000296708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000911103 RMS 0.000107403 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-05 DEPred=-2.82D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.1345D+00 1.7381D-01 Trust test= 9.92D-01 RLast= 5.79D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00228 0.01407 0.01732 0.01802 Eigenvalues --- 0.01961 0.02018 0.02050 0.02082 0.02138 Eigenvalues --- 0.02150 0.02163 0.02181 0.02237 0.02330 Eigenvalues --- 0.02386 0.02473 0.02504 0.02571 0.02596 Eigenvalues --- 0.02665 0.02679 0.02725 0.02771 0.02821 Eigenvalues --- 0.02877 0.11696 0.11943 0.12186 0.12508 Eigenvalues --- 0.13104 0.13554 0.14026 0.14174 0.14678 Eigenvalues --- 0.15441 0.15559 0.15807 0.15907 0.15990 Eigenvalues --- 0.17181 0.17900 0.19060 0.20655 0.20844 Eigenvalues --- 0.21848 0.22147 0.22269 0.22471 0.23039 Eigenvalues --- 0.23805 0.24739 0.32431 0.32929 0.33625 Eigenvalues --- 0.34824 0.34901 0.35063 0.35087 0.35118 Eigenvalues --- 0.35145 0.35187 0.35201 0.35210 0.35227 Eigenvalues --- 0.35264 0.35325 0.35421 0.35529 0.36693 Eigenvalues --- 0.37847 0.41833 0.41973 0.42331 0.42832 Eigenvalues --- 0.44750 0.45609 0.46604 0.47775 0.48615 Eigenvalues --- 0.48791 0.58613 0.592301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.65745448D-08 EMin= 2.04592140D-03 Quartic linear search produced a step of -0.00303. Iteration 1 RMS(Cart)= 0.00094234 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 2.63725 0.00000 0.00000 -0.00001 -0.00001 2.63724 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66081 0.00000 0.00000 0.00000 0.00000 2.66081 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66358 -0.00001 0.00000 -0.00001 -0.00001 2.66357 R7 2.76663 0.00001 0.00000 0.00004 0.00004 2.76667 R8 2.62880 0.00000 0.00000 0.00000 0.00000 2.62879 R9 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R10 2.64276 0.00001 0.00000 0.00001 0.00001 2.64278 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.55589 -0.00004 0.00000 -0.00007 -0.00007 2.55582 R14 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R15 2.75079 0.00002 0.00000 0.00009 0.00010 2.75089 R16 2.05886 0.00000 0.00000 -0.00002 -0.00001 2.05885 R17 2.55587 -0.00004 0.00000 -0.00008 -0.00008 2.55578 R18 2.05885 0.00000 0.00000 -0.00002 -0.00002 2.05883 R19 2.76668 0.00001 0.00000 0.00006 0.00006 2.76674 R20 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R21 2.66358 0.00000 0.00000 0.00000 -0.00001 2.66358 R22 2.66083 -0.00001 0.00000 -0.00002 -0.00002 2.66081 R23 2.62874 0.00001 0.00000 0.00002 0.00002 2.62875 R24 2.05240 0.00000 0.00000 0.00001 0.00001 2.05241 R25 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63723 -0.00001 0.00000 -0.00002 -0.00002 2.63721 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63278 0.00001 0.00000 0.00001 0.00001 2.63279 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08994 0.00000 0.00000 0.00001 0.00001 2.08995 A3 2.09720 0.00000 0.00000 -0.00001 -0.00001 2.09720 A4 2.11765 0.00000 0.00000 0.00000 0.00000 2.11764 A5 2.08912 0.00000 0.00000 0.00002 0.00002 2.08914 A6 2.07641 0.00000 0.00000 -0.00002 -0.00002 2.07640 A7 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A8 2.07423 0.00000 0.00000 -0.00003 -0.00003 2.07420 A9 2.15399 -0.00001 0.00000 0.00003 0.00003 2.15401 A10 2.11097 0.00000 0.00000 0.00000 0.00000 2.11098 A11 2.09093 0.00000 0.00000 0.00000 0.00000 2.09094 A12 2.08119 0.00000 0.00000 -0.00001 0.00000 2.08119 A13 2.10262 0.00000 0.00000 -0.00001 -0.00001 2.10261 A14 2.08674 0.00000 0.00000 0.00002 0.00002 2.08676 A15 2.09380 0.00000 0.00000 -0.00001 -0.00001 2.09379 A16 2.08406 0.00000 0.00000 0.00000 0.00000 2.08406 A17 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A18 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A19 2.22062 -0.00001 0.00000 -0.00001 -0.00001 2.22061 A20 2.00496 0.00001 0.00000 -0.00003 -0.00003 2.00494 A21 2.05726 0.00001 0.00000 0.00005 0.00004 2.05730 A22 2.19292 -0.00002 -0.00001 -0.00007 -0.00008 2.19284 A23 2.07671 0.00001 0.00001 -0.00007 -0.00006 2.07665 A24 2.01249 0.00002 0.00001 0.00012 0.00013 2.01261 A25 2.19297 -0.00001 -0.00001 -0.00001 -0.00003 2.19294 A26 2.01277 0.00001 0.00001 0.00006 0.00007 2.01284 A27 2.07635 0.00002 0.00001 -0.00005 -0.00004 2.07631 A28 2.22046 0.00000 0.00000 -0.00003 -0.00003 2.22043 A29 2.05736 0.00000 0.00000 0.00004 0.00003 2.05739 A30 2.00500 0.00000 0.00000 0.00000 0.00001 2.00501 A31 2.15385 0.00000 0.00000 -0.00002 -0.00002 2.15383 A32 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A33 2.05503 0.00001 0.00000 0.00002 0.00002 2.05505 A34 2.11091 -0.00001 0.00000 -0.00002 -0.00002 2.11089 A35 2.09083 0.00000 0.00000 0.00003 0.00003 2.09086 A36 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A37 2.10261 0.00000 0.00000 0.00001 0.00001 2.10262 A38 2.08687 -0.00001 0.00000 -0.00003 -0.00003 2.08684 A39 2.09368 0.00000 0.00000 0.00003 0.00003 2.09370 A40 2.08412 0.00000 0.00000 0.00000 0.00000 2.08413 A41 2.09867 0.00000 0.00000 0.00002 0.00002 2.09869 A42 2.10038 0.00000 0.00000 -0.00002 -0.00002 2.10035 A43 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A44 2.09722 0.00000 0.00000 0.00002 0.00002 2.09724 A45 2.08999 0.00000 0.00000 -0.00002 -0.00002 2.08997 A46 2.11765 0.00000 0.00000 -0.00001 -0.00001 2.11764 A47 2.07635 0.00000 0.00000 0.00002 0.00002 2.07637 A48 2.08917 0.00000 0.00000 -0.00001 -0.00001 2.08916 D1 -0.00254 0.00000 0.00000 0.00001 0.00001 -0.00253 D2 -3.13912 0.00000 0.00000 0.00002 0.00002 -3.13910 D3 3.13948 0.00000 0.00000 -0.00005 -0.00005 3.13944 D4 0.00290 0.00000 0.00000 -0.00003 -0.00003 0.00287 D5 -0.00391 0.00000 0.00000 -0.00004 -0.00004 -0.00395 D6 -3.13934 0.00000 0.00000 -0.00007 -0.00007 -3.13941 D7 3.13725 0.00000 0.00000 0.00002 0.00002 3.13727 D8 0.00182 0.00000 0.00000 -0.00001 -0.00001 0.00181 D9 0.01079 0.00000 0.00000 0.00002 0.00002 0.01082 D10 -3.13340 0.00000 0.00000 0.00010 0.00010 -3.13330 D11 -3.13577 0.00000 0.00000 0.00001 0.00001 -3.13576 D12 0.00321 0.00000 0.00000 0.00009 0.00009 0.00330 D13 -0.01291 0.00000 0.00000 -0.00003 -0.00003 -0.01293 D14 3.11464 0.00000 0.00000 0.00007 0.00007 3.11470 D15 3.13142 0.00000 0.00000 -0.00011 -0.00011 3.13131 D16 -0.02422 0.00000 0.00000 -0.00001 -0.00001 -0.02424 D17 2.97808 0.00000 -0.00001 0.00099 0.00097 2.97906 D18 -0.13453 0.00000 -0.00002 0.00072 0.00071 -0.13382 D19 -0.16627 0.00000 -0.00001 0.00107 0.00106 -0.16521 D20 3.00430 0.00000 -0.00001 0.00080 0.00079 3.00509 D21 0.00684 0.00000 0.00000 0.00000 0.00000 0.00683 D22 3.14038 0.00000 0.00000 -0.00002 -0.00002 3.14037 D23 -3.12078 0.00000 0.00000 -0.00010 -0.00010 -3.12088 D24 0.01276 0.00000 0.00000 -0.00011 -0.00011 0.01265 D25 0.00178 0.00000 0.00000 0.00004 0.00004 0.00182 D26 3.13722 0.00000 0.00000 0.00007 0.00007 3.13728 D27 -3.13173 0.00000 0.00000 0.00005 0.00005 -3.13168 D28 0.00370 0.00000 0.00000 0.00008 0.00008 0.00378 D29 3.11733 -0.00022 -0.00003 0.00064 0.00060 3.11793 D30 -0.07630 0.00024 0.00003 0.00037 0.00040 -0.07590 D31 -0.05401 -0.00021 -0.00003 0.00091 0.00088 -0.05313 D32 3.03555 0.00025 0.00003 0.00064 0.00068 3.03622 D33 -0.50266 0.00091 0.00000 0.00000 0.00000 -0.50266 D34 2.69008 0.00046 -0.00006 -0.00002 -0.00008 2.69000 D35 2.68929 0.00047 -0.00006 0.00026 0.00020 2.68949 D36 -0.40116 0.00002 -0.00012 0.00024 0.00012 -0.40105 D37 3.11907 -0.00023 -0.00003 0.00020 0.00017 3.11924 D38 -0.05308 -0.00022 -0.00003 0.00055 0.00052 -0.05256 D39 -0.07537 0.00024 0.00003 0.00023 0.00026 -0.07511 D40 3.03567 0.00025 0.00003 0.00057 0.00061 3.03628 D41 -0.16494 0.00000 0.00000 -0.00013 -0.00014 -0.16507 D42 2.97819 0.00000 0.00000 -0.00015 -0.00015 2.97804 D43 3.00642 -0.00001 -0.00001 -0.00047 -0.00047 3.00595 D44 -0.13363 -0.00001 -0.00001 -0.00048 -0.00049 -0.13412 D45 3.12984 0.00000 0.00000 0.00002 0.00002 3.12986 D46 -0.02525 0.00000 0.00000 0.00004 0.00004 -0.02521 D47 -0.01328 0.00000 0.00000 0.00004 0.00004 -0.01324 D48 3.11482 0.00000 0.00000 0.00006 0.00006 3.11487 D49 -3.13191 0.00000 0.00000 -0.00002 -0.00002 -3.13193 D50 0.00418 0.00000 0.00000 0.00001 0.00002 0.00419 D51 0.01114 0.00000 0.00000 -0.00003 -0.00003 0.01110 D52 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D53 0.00687 0.00000 0.00000 -0.00002 -0.00002 0.00686 D54 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D55 -3.12129 0.00000 0.00000 -0.00004 -0.00004 -3.12133 D56 0.01231 0.00000 0.00000 -0.00002 -0.00002 0.01229 D57 0.00212 0.00000 0.00000 -0.00001 -0.00001 0.00212 D58 3.13753 0.00000 0.00000 -0.00004 -0.00004 3.13749 D59 -3.13145 0.00000 0.00000 -0.00003 -0.00003 -3.13148 D60 0.00396 0.00000 0.00000 -0.00007 -0.00007 0.00389 D61 -0.00428 0.00000 0.00000 0.00001 0.00001 -0.00427 D62 3.13707 0.00000 0.00000 0.00002 0.00002 3.13709 D63 -3.13968 0.00000 0.00000 0.00005 0.00005 -3.13963 D64 0.00166 0.00000 0.00000 0.00006 0.00006 0.00172 D65 -0.00252 0.00000 0.00000 0.00001 0.00001 -0.00251 D66 -3.13856 0.00000 0.00000 -0.00002 -0.00003 -3.13859 D67 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D68 0.00328 0.00000 0.00000 -0.00003 -0.00003 0.00324 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004177 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-5.020570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697050 0.496350 0.149293 2 6 0 2.539070 0.556617 1.532220 3 6 0 1.366476 0.089519 2.156251 4 6 0 0.358778 -0.455488 1.335152 5 6 0 0.514863 -0.513602 -0.045939 6 6 0 1.683780 -0.037436 -0.648181 7 1 0 1.803599 -0.088245 -1.726922 8 1 0 -0.276278 -0.939651 -0.657598 9 1 0 -0.548912 -0.848695 1.783525 10 6 0 1.253874 0.188812 3.612592 11 6 0 0.154036 -0.039811 4.365778 12 6 0 0.088100 0.042538 5.817658 13 6 0 1.115199 -0.185464 6.667501 14 6 0 1.094528 -0.087505 8.128170 15 6 0 0.015266 0.455249 8.854335 16 6 0 0.043964 0.510655 10.244011 17 6 0 1.153120 0.033991 10.950023 18 6 0 2.235887 -0.497221 10.247889 19 6 0 2.205464 -0.554805 8.856197 20 1 0 3.051713 -0.972691 8.315475 21 1 0 3.105894 -0.867279 10.784046 22 1 0 1.173278 0.082550 12.035317 23 1 0 -0.800288 0.934870 10.781441 24 1 0 -0.847911 0.848367 8.325213 25 1 0 2.067026 -0.503577 6.242775 26 1 0 -0.896654 0.264222 6.227657 27 1 0 -0.789411 -0.262534 3.868487 28 1 0 2.162902 0.507965 4.121942 29 1 0 3.331985 0.976073 2.147434 30 1 0 3.612280 0.866225 -0.305543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.442092 1.408038 0.000000 4 C 2.789224 2.411817 1.409500 0.000000 5 C 2.412479 2.780893 2.436932 1.391097 0.000000 6 C 1.395567 2.416313 2.825179 2.421571 1.398498 7 H 2.158747 3.402760 3.911740 3.405683 2.160434 8 H 3.399095 3.867855 3.416954 2.146803 1.086991 9 H 3.875064 3.402012 2.165151 1.086071 2.142625 10 C 3.764542 2.472844 1.464059 2.530425 3.797943 11 C 4.953093 3.751421 2.523638 3.065844 4.451732 12 C 6.256431 4.963518 3.878448 4.518203 5.905353 13 C 6.741970 5.380447 4.526604 5.392498 6.748211 14 C 8.159132 6.782931 5.980729 6.842648 8.205707 15 C 9.108865 7.745530 6.842797 7.581923 8.966780 16 C 10.437548 9.062172 8.205990 8.966622 10.351518 17 C 10.920314 9.533572 8.796535 9.660036 11.028073 18 C 10.157830 8.784383 8.159336 9.108357 10.436719 19 C 8.783892 7.415335 6.782945 7.745078 9.061339 20 H 8.304842 6.972384 6.473358 7.499620 8.749835 21 H 10.729613 9.377902 8.853241 9.848746 11.141234 22 H 11.990441 10.602131 9.880958 10.744600 12.113862 23 H 11.201172 9.840858 8.933275 9.618155 11.002720 24 H 8.918314 7.596151 6.598141 7.212287 8.590011 25 H 6.207036 4.851408 4.188342 5.196651 6.477440 26 H 7.065062 5.825532 4.661398 5.102029 6.477298 27 H 5.153999 4.148244 2.775526 2.788073 4.133629 28 H 4.008415 2.617351 2.161790 3.456776 4.596832 29 H 2.150778 1.087725 2.156219 3.398401 3.868616 30 H 1.086890 2.150584 3.421598 3.876091 3.400781 6 7 8 9 10 6 C 0.000000 7 H 1.086564 0.000000 8 H 2.157755 2.488822 0.000000 9 H 3.399448 4.293697 2.457984 0.000000 10 C 4.288379 5.374884 4.674325 2.769827 0.000000 11 C 5.242128 6.312242 5.121444 2.795793 1.352479 12 C 6.660305 7.738265 6.559452 4.180228 2.498548 13 C 7.339237 8.423164 7.494137 5.202150 3.080874 14 C 8.796253 9.880568 8.932804 6.598092 4.526829 15 C 9.660460 10.745070 9.618088 7.212137 5.392681 16 C 11.028565 12.114382 11.002319 8.589479 6.748569 17 C 11.610557 12.694211 11.735758 9.364866 7.339755 18 C 10.919733 11.989589 11.199838 8.917629 6.742563 19 C 9.532735 10.601019 9.839688 7.595765 5.380881 20 H 9.115540 10.158237 9.570405 7.459641 5.167051 21 H 11.550188 12.602666 11.931284 9.714284 7.481647 22 H 12.694335 13.777725 12.816248 10.437068 8.423781 23 H 11.736790 12.817416 11.603449 9.176425 7.494570 24 H 9.365677 10.438064 9.176855 6.764843 5.202049 25 H 6.917328 7.984858 7.300437 5.181423 2.838746 26 H 7.350291 8.407790 7.017187 4.594542 3.386594 27 H 5.154379 6.169496 4.605131 2.179103 2.108129 28 H 4.825048 5.890142 5.557805 3.829184 1.089783 29 H 3.399889 4.298764 4.955579 4.303901 2.661769 30 H 2.157109 2.490513 4.301862 4.961922 4.623067 11 12 13 14 15 11 C 0.000000 12 C 1.455708 0.000000 13 C 2.498596 1.352461 0.000000 14 C 3.878453 2.523544 1.464096 0.000000 15 C 4.517908 3.065459 2.530338 1.409504 0.000000 16 C 5.904977 4.451256 3.797835 2.436855 1.391076 17 C 6.660022 5.241708 4.288308 2.825075 2.421585 18 C 6.256402 4.952906 3.764613 2.442085 2.789328 19 C 4.963612 3.751369 2.472949 1.408038 2.411882 20 H 4.986673 4.006592 2.661885 2.156203 3.398440 21 H 7.112828 5.882163 4.623167 3.421595 3.876189 22 H 7.737937 6.311774 5.374817 3.911639 3.405663 23 H 6.559076 5.120999 4.674264 3.416932 2.146835 24 H 4.179699 2.795229 2.769588 2.165122 1.086089 25 H 2.719876 2.096452 1.089753 2.161847 3.456778 26 H 2.159393 1.089487 2.107898 2.774971 2.787029 27 H 1.089494 2.159251 3.386438 4.660983 5.101118 28 H 2.096439 2.719721 2.838732 4.188779 5.197179 29 H 4.006548 4.986464 5.166655 6.473532 7.500294 30 H 5.882312 7.112799 7.480964 8.853033 9.849405 16 17 18 19 20 16 C 0.000000 17 C 1.398531 0.000000 18 C 2.412542 1.395551 0.000000 19 C 2.780883 2.416239 1.393215 0.000000 20 H 3.868607 3.399839 2.150783 1.087726 0.000000 21 H 3.400846 2.157118 1.086884 2.150584 2.471414 22 H 2.160417 1.086568 2.158743 3.402710 4.298753 23 H 1.086992 2.157732 3.399106 3.867847 4.955572 24 H 2.142727 3.399553 3.875191 3.402049 4.303884 25 H 4.596884 4.825183 4.008678 2.617588 2.342171 26 H 4.132383 5.153185 5.153143 4.147670 4.634495 27 H 6.476083 7.349116 7.064297 5.825114 5.918975 28 H 6.478398 6.918598 6.208298 4.852264 4.535201 29 H 8.751129 9.117047 8.305986 6.972815 6.474640 30 H 11.142370 11.551097 10.729790 9.377417 8.832769 21 22 23 24 25 21 H 0.000000 22 H 2.490554 0.000000 23 H 4.301860 2.488698 0.000000 24 H 4.962043 4.293781 2.458212 0.000000 25 H 4.672758 5.890321 5.557887 3.828989 0.000000 26 H 6.169389 6.168188 4.603912 2.177922 3.061558 27 H 7.960155 8.406447 7.015899 4.593466 3.722173 28 H 6.867616 7.986354 7.301484 5.181540 2.351668 29 H 8.834032 10.160150 9.572014 7.460080 4.534457 30 H 11.235677 12.603956 11.933009 9.715121 6.866195 26 27 28 29 30 26 H 0.000000 27 H 2.419640 0.000000 28 H 3.722140 3.061709 0.000000 29 H 5.919150 4.634876 2.341914 0.000000 30 H 7.960879 6.170211 4.672437 2.471382 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3016940 0.1528211 0.1460385 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2524574263 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000049 -0.000139 0.000012 Rot= 1.000000 0.000004 -0.000002 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111149541 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001485 -0.000000897 0.000000878 2 6 0.000000641 0.000001155 -0.000001412 3 6 -0.000000353 -0.000001126 0.000000346 4 6 0.000001455 -0.000000003 -0.000000451 5 6 -0.000003124 -0.000000919 0.000001606 6 6 0.000003187 0.000000396 -0.000000272 7 1 -0.000000784 -0.000000125 -0.000000034 8 1 0.000000612 -0.000000927 -0.000000010 9 1 -0.000000579 -0.000000419 0.000000168 10 6 0.000219804 -0.000861223 0.000058674 11 6 -0.000216929 0.001795235 -0.000111974 12 6 -0.000224240 -0.001794706 0.000093282 13 6 0.000221150 0.000862286 -0.000041424 14 6 0.000001694 -0.000000783 0.000005436 15 6 0.000000066 -0.000000593 -0.000003759 16 6 0.000001641 0.000000538 0.000003585 17 6 -0.000001381 0.000000376 -0.000002202 18 6 -0.000001896 0.000001840 0.000004131 19 6 0.000000570 0.000000575 -0.000004705 20 1 0.000000085 0.000000725 0.000000256 21 1 0.000000566 -0.000000183 -0.000000678 22 1 0.000001206 0.000000782 0.000000223 23 1 -0.000000935 0.000000054 -0.000001142 24 1 0.000000132 0.000000473 0.000001256 25 1 0.000000553 -0.000000090 -0.000000208 26 1 -0.000001124 -0.000000488 -0.000002274 27 1 -0.000000791 -0.000000414 0.000000904 28 1 0.000000342 -0.000000597 -0.000000248 29 1 -0.000000123 -0.000000542 0.000000554 30 1 0.000000040 -0.000000399 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795235 RMS 0.000300928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000911153 RMS 0.000107150 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-08 DEPred=-5.02D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.53D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00209 0.00226 0.01402 0.01731 0.01794 Eigenvalues --- 0.01955 0.02018 0.02047 0.02081 0.02139 Eigenvalues --- 0.02150 0.02163 0.02180 0.02237 0.02320 Eigenvalues --- 0.02395 0.02475 0.02500 0.02571 0.02601 Eigenvalues --- 0.02637 0.02682 0.02724 0.02771 0.02820 Eigenvalues --- 0.02877 0.11786 0.11944 0.12190 0.12509 Eigenvalues --- 0.13113 0.13554 0.13992 0.14192 0.14682 Eigenvalues --- 0.15441 0.15558 0.15803 0.15905 0.15984 Eigenvalues --- 0.17120 0.17834 0.19148 0.20663 0.20832 Eigenvalues --- 0.21843 0.22145 0.22269 0.22427 0.23038 Eigenvalues --- 0.23813 0.24735 0.32456 0.32959 0.33619 Eigenvalues --- 0.34826 0.34901 0.35064 0.35086 0.35118 Eigenvalues --- 0.35145 0.35187 0.35202 0.35210 0.35224 Eigenvalues --- 0.35261 0.35325 0.35420 0.35529 0.36699 Eigenvalues --- 0.37836 0.41833 0.41974 0.42332 0.42811 Eigenvalues --- 0.44737 0.45605 0.46600 0.47767 0.48583 Eigenvalues --- 0.48795 0.58607 0.591951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.35724433D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01007 -0.01007 Iteration 1 RMS(Cart)= 0.00016535 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66081 0.00000 0.00000 0.00000 0.00000 2.66081 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66357 0.00000 0.00000 0.00000 0.00000 2.66357 R7 2.76667 0.00000 0.00000 0.00000 0.00000 2.76667 R8 2.62879 0.00000 0.00000 0.00000 0.00000 2.62879 R9 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R10 2.64278 0.00000 0.00000 0.00001 0.00001 2.64278 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.55582 0.00000 0.00000 0.00000 0.00000 2.55582 R14 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R15 2.75089 0.00000 0.00000 0.00000 0.00000 2.75089 R16 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R17 2.55578 0.00000 0.00000 0.00000 0.00000 2.55578 R18 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R19 2.76674 0.00000 0.00000 0.00000 0.00001 2.76674 R20 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R21 2.66358 0.00000 0.00000 0.00000 0.00000 2.66358 R22 2.66081 0.00000 0.00000 0.00000 0.00000 2.66080 R23 2.62875 0.00000 0.00000 0.00000 0.00000 2.62876 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63721 0.00000 0.00000 0.00000 0.00000 2.63721 R28 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R29 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 A1 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A2 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09719 A4 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A5 2.08914 0.00000 0.00000 0.00001 0.00001 2.08914 A6 2.07640 0.00000 0.00000 0.00000 0.00000 2.07639 A7 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A8 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 A9 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A10 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A11 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A12 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A13 2.10261 0.00000 0.00000 0.00000 0.00000 2.10261 A14 2.08676 0.00000 0.00000 0.00001 0.00001 2.08676 A15 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A16 2.08406 0.00000 0.00000 0.00000 0.00000 2.08406 A17 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A18 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A19 2.22061 0.00000 0.00000 0.00000 0.00000 2.22061 A20 2.00494 0.00000 0.00000 0.00000 0.00000 2.00493 A21 2.05730 0.00000 0.00000 0.00000 0.00000 2.05731 A22 2.19284 0.00001 0.00000 0.00001 0.00001 2.19285 A23 2.07665 0.00002 0.00000 0.00001 0.00001 2.07666 A24 2.01261 -0.00001 0.00000 -0.00001 -0.00001 2.01260 A25 2.19294 0.00000 0.00000 -0.00001 -0.00001 2.19294 A26 2.01284 -0.00001 0.00000 -0.00002 -0.00002 2.01282 A27 2.07631 0.00002 0.00000 0.00003 0.00003 2.07634 A28 2.22043 0.00000 0.00000 0.00003 0.00003 2.22046 A29 2.05739 0.00000 0.00000 -0.00001 -0.00001 2.05738 A30 2.00501 0.00000 0.00000 -0.00001 -0.00001 2.00500 A31 2.15383 0.00000 0.00000 0.00001 0.00001 2.15384 A32 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 A33 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 A34 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A35 2.09086 0.00000 0.00000 0.00001 0.00001 2.09087 A36 2.08136 0.00000 0.00000 -0.00001 -0.00001 2.08135 A37 2.10262 0.00000 0.00000 0.00000 0.00000 2.10261 A38 2.08684 0.00000 0.00000 -0.00001 -0.00001 2.08683 A39 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A40 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A41 2.09869 0.00000 0.00000 0.00001 0.00001 2.09869 A42 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10035 A43 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A44 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A45 2.08997 0.00000 0.00000 -0.00001 -0.00001 2.08996 A46 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A47 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A48 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 D1 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D2 -3.13910 0.00000 0.00000 -0.00001 -0.00001 -3.13911 D3 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D4 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D5 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D6 -3.13941 0.00000 0.00000 -0.00001 -0.00001 -3.13942 D7 3.13727 0.00000 0.00000 -0.00001 0.00000 3.13726 D8 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00179 D9 0.01082 0.00000 0.00000 0.00000 0.00000 0.01082 D10 -3.13330 0.00000 0.00000 0.00001 0.00001 -3.13329 D11 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D12 0.00330 0.00000 0.00000 0.00002 0.00002 0.00332 D13 -0.01293 0.00000 0.00000 0.00000 0.00000 -0.01293 D14 3.11470 0.00000 0.00000 0.00000 0.00000 3.11471 D15 3.13131 0.00000 0.00000 -0.00001 -0.00001 3.13130 D16 -0.02424 0.00000 0.00000 -0.00001 -0.00001 -0.02424 D17 2.97906 0.00000 0.00001 -0.00001 0.00000 2.97906 D18 -0.13382 0.00000 0.00001 -0.00002 -0.00001 -0.13383 D19 -0.16521 0.00000 0.00001 0.00000 0.00001 -0.16520 D20 3.00509 0.00000 0.00001 -0.00001 0.00000 3.00509 D21 0.00683 0.00000 0.00000 0.00000 0.00000 0.00684 D22 3.14037 0.00000 0.00000 -0.00001 -0.00001 3.14036 D23 -3.12088 0.00000 0.00000 0.00000 -0.00001 -3.12088 D24 0.01265 0.00000 0.00000 -0.00001 -0.00001 0.01264 D25 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D26 3.13728 0.00000 0.00000 0.00001 0.00001 3.13729 D27 -3.13168 0.00000 0.00000 0.00001 0.00001 -3.13167 D28 0.00378 0.00000 0.00000 0.00002 0.00002 0.00380 D29 3.11793 -0.00023 0.00001 0.00001 0.00002 3.11795 D30 -0.07590 0.00023 0.00000 0.00000 0.00001 -0.07590 D31 -0.05313 -0.00023 0.00001 0.00002 0.00003 -0.05310 D32 3.03622 0.00023 0.00001 0.00001 0.00002 3.03624 D33 -0.50266 0.00091 0.00000 0.00000 0.00000 -0.50266 D34 2.69000 0.00046 0.00000 0.00001 0.00001 2.69001 D35 2.68949 0.00046 0.00000 0.00001 0.00001 2.68950 D36 -0.40105 0.00002 0.00000 0.00003 0.00003 -0.40102 D37 3.11924 -0.00023 0.00000 0.00000 0.00001 3.11924 D38 -0.05256 -0.00023 0.00001 0.00004 0.00004 -0.05252 D39 -0.07511 0.00023 0.00000 -0.00001 -0.00001 -0.07512 D40 3.03628 0.00023 0.00001 0.00002 0.00003 3.03630 D41 -0.16507 0.00000 0.00000 0.00025 0.00025 -0.16483 D42 2.97804 0.00000 0.00000 0.00026 0.00026 2.97830 D43 3.00595 0.00000 0.00000 0.00022 0.00021 3.00616 D44 -0.13412 0.00000 0.00000 0.00023 0.00022 -0.13390 D45 3.12986 0.00000 0.00000 0.00002 0.00002 3.12988 D46 -0.02521 0.00000 0.00000 0.00003 0.00003 -0.02518 D47 -0.01324 0.00000 0.00000 0.00002 0.00002 -0.01323 D48 3.11487 0.00000 0.00000 0.00002 0.00002 3.11490 D49 -3.13193 0.00000 0.00000 -0.00002 -0.00002 -3.13195 D50 0.00419 0.00000 0.00000 -0.00001 -0.00001 0.00418 D51 0.01110 0.00000 0.00000 -0.00001 -0.00001 0.01109 D52 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D53 0.00686 0.00000 0.00000 -0.00001 -0.00001 0.00685 D54 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D55 -3.12133 0.00000 0.00000 -0.00001 -0.00001 -3.12135 D56 0.01229 0.00000 0.00000 0.00000 0.00000 0.01230 D57 0.00212 0.00000 0.00000 0.00000 0.00000 0.00211 D58 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D59 -3.13148 0.00000 0.00000 -0.00002 -0.00002 -3.13150 D60 0.00389 0.00000 0.00000 -0.00002 -0.00002 0.00387 D61 -0.00427 0.00000 0.00000 0.00001 0.00001 -0.00426 D62 3.13709 0.00000 0.00000 0.00001 0.00001 3.13710 D63 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D64 0.00172 0.00000 0.00000 0.00001 0.00002 0.00174 D65 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D66 -3.13859 0.00000 0.00000 -0.00001 -0.00001 -3.13860 D67 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D68 0.00324 0.00000 0.00000 -0.00001 -0.00001 0.00323 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.746948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.408 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4641 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3525 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4557 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0895 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3525 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0895 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4641 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0898 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4095 -DE/DX = 0.0 ! ! R22 R(14,19) 1.408 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0944 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7452 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1604 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.332 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6987 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7412 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8427 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4159 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9501 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8018 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2433 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4706 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5624 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9654 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4078 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3406 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2507 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2315 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.8744 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.8748 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.6407 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.9836 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.3143 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.6463 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.327 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.9639 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2213 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.8798 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8786 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4055 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8485 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7459 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9449 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7974 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2532 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.471 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5671 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9603 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4117 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.246 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3414 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0902 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1632 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7466 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3321 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9671 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.7 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1451 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8572 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8764 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2263 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8749 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7521 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.1035 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6197 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5251 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6661 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1891 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7409 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4594 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.411 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3887 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 170.6874 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -7.6674 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.4661 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.1791 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3916 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9298 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8131 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7251 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1041 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.753 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4322 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2167 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.6443 -DE/DX = -0.0002 ! ! D30 D(3,10,11,27) -4.3488 -DE/DX = 0.0002 ! ! D31 D(28,10,11,12) -3.0443 -DE/DX = -0.0002 ! ! D32 D(28,10,11,27) 173.9627 -DE/DX = 0.0002 ! ! D33 D(10,11,12,13) -28.8 -DE/DX = 0.0009 ! ! D34 D(10,11,12,26) 154.1255 -DE/DX = 0.0005 ! ! D35 D(27,11,12,13) 154.0962 -DE/DX = 0.0005 ! ! D36 D(27,11,12,26) -22.9783 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.7191 -DE/DX = -0.0002 ! ! D38 D(11,12,13,25) -3.0116 -DE/DX = -0.0002 ! ! D39 D(26,12,13,14) -4.3034 -DE/DX = 0.0002 ! ! D40 D(26,12,13,25) 173.9659 -DE/DX = 0.0002 ! ! D41 D(12,13,14,15) -9.4581 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.6294 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.2282 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.6843 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3279 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.4443 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7586 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4692 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4463 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2402 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6362 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6773 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3928 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9363 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8392 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.7043 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1212 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7648 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4205 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2231 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2446 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7418 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8878 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0986 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1437 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8279 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8698 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01332576 RMS(Int)= 0.00369457 Iteration 2 RMS(Cart)= 0.00015342 RMS(Int)= 0.00369421 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369421 Iteration 1 RMS(Cart)= 0.00674102 RMS(Int)= 0.00187748 Iteration 2 RMS(Cart)= 0.00341905 RMS(Int)= 0.00209898 Iteration 3 RMS(Cart)= 0.00173610 RMS(Int)= 0.00235135 Iteration 4 RMS(Cart)= 0.00088202 RMS(Int)= 0.00250486 Iteration 5 RMS(Cart)= 0.00044822 RMS(Int)= 0.00258811 Iteration 6 RMS(Cart)= 0.00022781 RMS(Int)= 0.00263164 Iteration 7 RMS(Cart)= 0.00011579 RMS(Int)= 0.00265405 Iteration 8 RMS(Cart)= 0.00005885 RMS(Int)= 0.00266552 Iteration 9 RMS(Cart)= 0.00002992 RMS(Int)= 0.00267137 Iteration 10 RMS(Cart)= 0.00001521 RMS(Int)= 0.00267435 Iteration 11 RMS(Cart)= 0.00000773 RMS(Int)= 0.00267586 Iteration 12 RMS(Cart)= 0.00000393 RMS(Int)= 0.00267663 Iteration 13 RMS(Cart)= 0.00000200 RMS(Int)= 0.00267702 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.00267722 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.00267732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711611 0.470905 0.160289 2 6 0 2.549585 0.528528 1.542861 3 6 0 1.364598 0.084461 2.160311 4 6 0 0.348411 -0.434742 1.332937 5 6 0 0.508581 -0.490177 -0.047795 6 6 0 1.690006 -0.037058 -0.643431 7 1 0 1.812893 -0.085717 -1.721927 8 1 0 -0.289307 -0.896119 -0.664376 9 1 0 -0.569429 -0.809957 1.776077 10 6 0 1.248499 0.179795 3.616643 11 6 0 0.140961 -0.028011 4.364588 12 6 0 0.074943 0.030941 5.817619 13 6 0 1.110092 -0.176448 6.662988 14 6 0 1.092929 -0.082470 8.123967 15 6 0 0.004678 0.434407 8.855619 16 6 0 0.037559 0.487131 10.245308 17 6 0 1.159813 0.033575 10.945865 18 6 0 2.251399 -0.471755 10.238259 19 6 0 2.216835 -0.526686 8.846553 20 1 0 3.070073 -0.924355 8.301548 21 1 0 3.131524 -0.823657 10.770143 22 1 0 1.183132 0.079991 12.031191 23 1 0 -0.813846 0.891169 10.787021 24 1 0 -0.869116 0.809478 8.330805 25 1 0 2.067067 -0.472499 6.233848 26 1 0 -0.910167 0.244878 6.230871 27 1 0 -0.802559 -0.242800 3.863949 28 1 0 2.162314 0.476728 4.130885 29 1 0 3.349095 0.927808 2.162977 30 1 0 3.636503 0.822657 -0.289392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393226 0.000000 3 C 2.442103 1.408059 0.000000 4 C 2.789267 2.411871 1.409523 0.000000 5 C 2.412533 2.780942 2.436946 1.391096 0.000000 6 C 1.395589 2.416327 2.825177 2.421583 1.398522 7 H 2.158764 3.402772 3.911739 3.405690 2.160448 8 H 3.399167 3.867922 3.416986 2.146815 1.087008 9 H 3.875126 3.402084 2.165197 1.086089 2.142633 10 C 3.764548 2.472854 1.464059 2.530439 3.797952 11 C 4.953108 3.751445 2.523643 3.065839 4.451726 12 C 6.257073 4.964373 3.878399 4.517081 5.904464 13 C 6.728225 5.365149 4.517405 5.390390 6.744986 14 C 8.145337 6.768021 5.972174 6.840795 8.202766 15 C 9.107006 7.743502 6.840979 7.580521 8.965464 16 C 10.433524 9.057845 8.203070 8.965313 10.350119 17 C 10.905410 9.518031 8.788087 9.658471 11.025378 18 C 10.132417 8.757821 8.145492 9.106453 10.432673 19 C 8.757349 7.387023 6.767987 7.742989 9.056980 20 H 8.267729 6.932649 6.452996 7.497246 8.744214 21 H 10.696785 9.343970 8.836057 9.846716 11.136373 22 H 11.975281 10.586474 9.872549 10.743106 12.111235 23 H 11.204146 9.843712 8.934010 9.617098 11.002280 24 H 8.927125 7.605434 6.602282 7.211145 8.589999 25 H 6.180094 4.820812 4.171015 5.193662 6.472111 26 H 7.072505 5.833333 4.665807 5.102515 6.478796 27 H 5.155177 4.149609 2.775978 2.787040 4.133040 28 H 4.008415 2.617351 2.161801 3.456809 4.596858 29 H 2.150792 1.087744 2.156263 3.398472 3.868684 30 H 1.086908 2.150594 3.421627 3.876152 3.400853 6 7 8 9 10 6 C 0.000000 7 H 1.086565 0.000000 8 H 2.157801 2.488857 0.000000 9 H 3.399477 4.293718 2.457988 0.000000 10 C 4.288378 5.374883 4.674351 2.769865 0.000000 11 C 5.242125 6.312238 5.121447 2.795797 1.352496 12 C 6.660197 7.738142 6.558078 4.178084 2.498738 13 C 7.330722 8.414806 7.494431 5.206152 3.070225 14 C 8.787823 9.872182 8.933508 6.602149 4.517627 15 C 9.658911 10.743586 9.617017 7.210960 5.390620 16 C 11.025879 12.111758 11.001883 8.589455 6.745371 17 C 11.601632 12.685176 11.737205 9.369462 7.331217 18 C 10.904830 11.974447 11.202800 8.926364 6.728754 19 C 9.517199 10.585386 9.842510 7.604942 5.365515 20 H 9.094204 10.136759 9.574656 7.472672 5.146418 21 H 11.531105 12.583130 11.935474 9.725762 7.464935 22 H 12.685293 13.768526 12.817889 10.441783 8.415394 23 H 11.738233 12.819042 11.601898 9.173368 7.494908 24 H 9.370307 10.442795 9.173796 6.758464 5.206162 25 H 6.901358 7.969226 7.301879 5.190058 2.818741 26 H 7.355027 8.412571 7.016536 4.590639 3.390909 27 H 5.154773 6.169868 4.603909 2.176057 2.108693 28 H 4.825054 5.890148 5.557849 3.829242 1.089804 29 H 3.399922 4.298794 4.955664 4.303992 2.661799 30 H 2.157152 2.490553 4.301952 4.962001 4.623088 11 12 13 14 15 11 C 0.000000 12 C 1.455725 0.000000 13 C 2.498777 1.352476 0.000000 14 C 3.878419 2.523568 1.464099 0.000000 15 C 4.516831 3.065479 2.530358 1.409527 0.000000 16 C 5.904146 4.451285 3.797852 2.436871 1.391078 17 C 6.659959 5.241741 4.288312 2.825075 2.421597 18 C 6.257066 4.952951 3.764619 2.442095 2.789369 19 C 4.964468 3.751412 2.472955 1.408057 2.411933 20 H 4.988265 4.006657 2.661912 2.156249 3.398511 21 H 7.113905 5.882220 4.623180 3.421619 3.876247 22 H 7.737867 6.311811 5.374821 3.911641 3.405675 23 H 6.557759 5.121025 4.674291 3.416961 2.146842 24 H 4.177622 2.795259 2.769644 2.165173 1.086105 25 H 2.720585 2.096487 1.089775 2.161855 3.456821 26 H 2.159248 1.089490 2.108480 2.775493 2.786066 27 H 1.089497 2.159114 3.390760 4.665440 5.101667 28 H 2.096484 2.720462 2.818750 4.171449 5.194256 29 H 4.006595 4.988071 5.146126 6.453243 7.498001 30 H 5.882345 7.113868 7.464352 8.835928 9.847442 16 17 18 19 20 16 C 0.000000 17 C 1.398551 0.000000 18 C 2.412591 1.395572 0.000000 19 C 2.780932 2.416257 1.393219 0.000000 20 H 3.868674 3.399873 2.150797 1.087744 0.000000 21 H 3.400916 2.157167 1.086902 2.150591 2.471411 22 H 2.160434 1.086569 2.158754 3.402722 4.298778 23 H 1.087010 2.157783 3.399180 3.867914 4.955656 24 H 2.142730 3.399576 3.875249 3.402121 4.303981 25 H 4.596913 4.825176 4.008652 2.617556 2.342132 26 H 4.131898 5.153701 5.154437 4.149126 4.636499 27 H 6.477681 7.353966 7.071840 5.832982 5.929088 28 H 6.473087 6.902560 6.181228 4.821549 4.492382 29 H 8.745544 9.095698 8.268851 6.933091 6.417976 30 H 11.137544 11.532026 10.696984 9.343537 8.785052 21 22 23 24 25 21 H 0.000000 22 H 2.490593 0.000000 23 H 4.301959 2.488752 0.000000 24 H 4.962118 4.293801 2.458196 0.000000 25 H 4.672724 5.890312 5.557935 3.829082 0.000000 26 H 6.171063 6.168695 4.602768 2.174898 3.062444 27 H 7.969311 8.411362 7.015336 4.589610 3.728798 28 H 6.834479 7.970636 7.302974 5.190339 2.309233 29 H 8.786254 10.138631 9.576302 7.473246 4.491820 30 H 11.192795 12.584409 11.937220 9.726694 6.833243 26 27 28 29 30 26 H 0.000000 27 H 2.419035 0.000000 28 H 3.728785 3.062588 0.000000 29 H 5.929205 4.636794 2.341919 0.000000 30 H 7.969936 6.171767 4.672446 2.471391 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2946528 0.1532521 0.1461371 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.4756836998 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000757 -0.002007 -0.000034 Rot= 1.000000 0.000104 0.000001 0.000003 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111204373 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005038 -0.000021758 0.000010363 2 6 0.000036481 -0.000002506 -0.000037363 3 6 -0.000039349 0.000159259 0.000152533 4 6 -0.000013636 -0.000015506 -0.000028312 5 6 -0.000005283 -0.000003633 0.000016578 6 6 0.000003443 0.000007342 0.000003326 7 1 -0.000000182 0.000001084 0.000000889 8 1 0.000011635 0.000005828 0.000006174 9 1 0.000017364 0.000016678 -0.000016086 10 6 0.000020270 -0.000310168 -0.000300409 11 6 0.000065290 -0.000904526 0.000251816 12 6 0.000075480 0.000899192 -0.000235732 13 6 -0.000015580 0.000309008 0.000303258 14 6 -0.000010145 -0.000160752 -0.000164100 15 6 -0.000024382 0.000022703 0.000028107 16 6 0.000008305 0.000004648 -0.000017964 17 6 0.000000180 -0.000002578 0.000003322 18 6 0.000013766 0.000015631 -0.000011626 19 6 0.000020355 0.000002376 0.000043056 20 1 -0.000014043 -0.000002971 0.000006442 21 1 -0.000011316 0.000004108 -0.000002983 22 1 -0.000000653 -0.000001397 -0.000000748 23 1 0.000011800 -0.000004821 -0.000006015 24 1 0.000004323 -0.000018382 0.000015399 25 1 -0.000037279 -0.000100682 0.000173476 26 1 -0.000029092 -0.000629931 0.000033662 27 1 -0.000033275 0.000624341 -0.000031106 28 1 -0.000032271 0.000110448 -0.000191436 29 1 -0.000015037 0.000000047 -0.000005163 30 1 -0.000012210 -0.000003082 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904526 RMS 0.000186435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679396 RMS 0.000127905 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00209 0.00226 0.01404 0.01731 0.01794 Eigenvalues --- 0.01955 0.02018 0.02047 0.02081 0.02138 Eigenvalues --- 0.02150 0.02162 0.02180 0.02237 0.02320 Eigenvalues --- 0.02394 0.02474 0.02500 0.02571 0.02601 Eigenvalues --- 0.02636 0.02682 0.02724 0.02769 0.02820 Eigenvalues --- 0.02877 0.11775 0.11944 0.12189 0.12512 Eigenvalues --- 0.13113 0.13554 0.13991 0.14189 0.14682 Eigenvalues --- 0.15441 0.15554 0.15803 0.15905 0.15983 Eigenvalues --- 0.17121 0.17834 0.19149 0.20664 0.20832 Eigenvalues --- 0.21843 0.22145 0.22269 0.22427 0.23038 Eigenvalues --- 0.23812 0.24735 0.32459 0.32960 0.33619 Eigenvalues --- 0.34826 0.34901 0.35063 0.35086 0.35118 Eigenvalues --- 0.35145 0.35187 0.35202 0.35210 0.35224 Eigenvalues --- 0.35261 0.35325 0.35420 0.35530 0.36699 Eigenvalues --- 0.37836 0.41833 0.41974 0.42332 0.42811 Eigenvalues --- 0.44737 0.45605 0.46600 0.47767 0.48583 Eigenvalues --- 0.48795 0.58607 0.591951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.02167124D-05 EMin= 2.09115121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01954981 RMS(Int)= 0.00007672 Iteration 2 RMS(Cart)= 0.00022506 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001160 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 -0.00002 0.00000 -0.00008 -0.00008 2.63274 R2 2.63728 -0.00002 0.00000 -0.00006 -0.00006 2.63723 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R4 2.66085 0.00003 0.00000 0.00022 0.00022 2.66106 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66361 0.00001 0.00000 0.00017 0.00017 2.66378 R7 2.76667 -0.00011 0.00000 -0.00061 -0.00061 2.76606 R8 2.62879 -0.00002 0.00000 -0.00011 -0.00011 2.62868 R9 2.05241 -0.00003 0.00000 -0.00011 -0.00011 2.05231 R10 2.64282 -0.00001 0.00000 0.00002 0.00002 2.64285 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 R13 2.55585 0.00019 0.00000 0.00053 0.00053 2.55638 R14 2.05943 -0.00009 0.00000 -0.00011 -0.00011 2.05932 R15 2.75092 0.00018 0.00000 -0.00078 -0.00078 2.75014 R16 2.05885 -0.00008 0.00000 -0.00029 -0.00029 2.05856 R17 2.55581 0.00018 0.00000 0.00050 0.00050 2.55631 R18 2.05884 -0.00008 0.00000 -0.00031 -0.00031 2.05853 R19 2.76675 -0.00012 0.00000 -0.00061 -0.00061 2.76614 R20 2.05938 -0.00007 0.00000 -0.00009 -0.00009 2.05929 R21 2.66362 0.00003 0.00000 0.00023 0.00023 2.66385 R22 2.66084 0.00003 0.00000 0.00018 0.00018 2.66102 R23 2.62876 -0.00002 0.00000 -0.00010 -0.00010 2.62866 R24 2.05244 -0.00002 0.00000 -0.00002 -0.00002 2.05242 R25 2.64288 -0.00001 0.00000 0.00001 0.00001 2.64289 R26 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63725 -0.00001 0.00000 -0.00002 -0.00002 2.63723 R28 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 R29 2.63280 -0.00002 0.00000 -0.00009 -0.00009 2.63271 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R31 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 A1 2.09603 0.00000 0.00000 0.00003 0.00003 2.09607 A2 2.08994 0.00000 0.00000 -0.00001 -0.00001 2.08993 A3 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A4 2.11763 0.00001 0.00000 0.00015 0.00015 2.11778 A5 2.08913 0.00000 0.00000 -0.00004 -0.00004 2.08909 A6 2.07641 -0.00001 0.00000 -0.00011 -0.00011 2.07630 A7 2.05499 -0.00002 0.00000 -0.00028 -0.00028 2.05471 A8 2.07419 -0.00001 0.00000 -0.00028 -0.00028 2.07391 A9 2.15401 0.00003 0.00000 0.00056 0.00056 2.15457 A10 2.11097 0.00000 0.00000 0.00009 0.00009 2.11106 A11 2.09095 0.00000 0.00000 0.00012 0.00012 2.09108 A12 2.08118 -0.00001 0.00000 -0.00021 -0.00021 2.08097 A13 2.10260 0.00001 0.00000 0.00010 0.00010 2.10270 A14 2.08675 0.00000 0.00000 -0.00005 -0.00005 2.08671 A15 2.09381 -0.00001 0.00000 -0.00005 -0.00005 2.09375 A16 2.08408 0.00000 0.00000 -0.00010 -0.00010 2.08398 A17 2.10033 0.00000 0.00000 0.00005 0.00005 2.10038 A18 2.09876 0.00000 0.00000 0.00005 0.00005 2.09880 A19 2.22059 -0.00001 0.00000 -0.00008 -0.00008 2.22051 A20 2.00493 -0.00016 0.00000 -0.00154 -0.00154 2.00338 A21 2.05733 0.00017 0.00000 0.00160 0.00160 2.05893 A22 2.19309 0.00068 0.00000 0.00460 0.00455 2.19764 A23 2.07755 -0.00039 0.00000 -0.00263 -0.00269 2.07486 A24 2.01238 -0.00030 0.00000 -0.00231 -0.00237 2.01001 A25 2.19318 0.00068 0.00000 0.00478 0.00472 2.19790 A26 2.01259 -0.00029 0.00000 -0.00220 -0.00226 2.01033 A27 2.07724 -0.00040 0.00000 -0.00292 -0.00297 2.07426 A28 2.22044 -0.00004 0.00000 -0.00051 -0.00051 2.21994 A29 2.05740 0.00017 0.00000 0.00171 0.00171 2.05911 A30 2.00499 -0.00014 0.00000 -0.00122 -0.00122 2.00377 A31 2.15383 0.00002 0.00000 0.00033 0.00033 2.15416 A32 2.07428 0.00001 0.00000 -0.00010 -0.00010 2.07418 A33 2.05508 -0.00003 0.00000 -0.00023 -0.00023 2.05484 A34 2.11088 0.00000 0.00000 0.00002 0.00002 2.11090 A35 2.09089 0.00001 0.00000 0.00012 0.00012 2.09100 A36 2.08134 -0.00001 0.00000 -0.00014 -0.00014 2.08121 A37 2.10260 0.00002 0.00000 0.00013 0.00013 2.10274 A38 2.08682 -0.00001 0.00000 -0.00007 -0.00007 2.08675 A39 2.09373 -0.00001 0.00000 -0.00006 -0.00006 2.09367 A40 2.08415 0.00000 0.00000 -0.00009 -0.00009 2.08405 A41 2.09868 0.00000 0.00000 0.00003 0.00003 2.09872 A42 2.10034 0.00000 0.00000 0.00006 0.00006 2.10040 A43 2.09596 0.00000 0.00000 0.00002 0.00002 2.09598 A44 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09725 A45 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A46 2.11763 0.00001 0.00000 0.00015 0.00015 2.11778 A47 2.07639 -0.00001 0.00000 -0.00008 -0.00008 2.07631 A48 2.08915 -0.00001 0.00000 -0.00007 -0.00007 2.08908 D1 -0.00253 0.00001 0.00000 0.00011 0.00011 -0.00242 D2 -3.13911 0.00000 0.00000 0.00006 0.00006 -3.13904 D3 3.13944 0.00000 0.00000 -0.00003 -0.00003 3.13941 D4 0.00286 0.00000 0.00000 -0.00007 -0.00007 0.00279 D5 -0.00395 0.00000 0.00000 -0.00008 -0.00008 -0.00403 D6 -3.13942 0.00000 0.00000 -0.00016 -0.00016 -3.13959 D7 3.13726 0.00000 0.00000 0.00006 0.00006 3.13732 D8 0.00179 0.00000 0.00000 -0.00003 -0.00003 0.00177 D9 0.01082 0.00000 0.00000 -0.00008 -0.00008 0.01073 D10 -3.13329 -0.00001 0.00000 -0.00012 -0.00012 -3.13341 D11 -3.13575 0.00000 0.00000 -0.00004 -0.00004 -3.13579 D12 0.00332 -0.00001 0.00000 -0.00008 -0.00008 0.00325 D13 -0.01293 0.00000 0.00000 0.00003 0.00003 -0.01291 D14 3.11471 0.00000 0.00000 0.00038 0.00038 3.11508 D15 3.13130 0.00001 0.00000 0.00007 0.00007 3.13137 D16 -0.02424 0.00001 0.00000 0.00042 0.00042 -0.02383 D17 2.97906 -0.00003 0.00000 0.00590 0.00590 2.98495 D18 -0.13383 0.00008 0.00000 0.00689 0.00689 -0.12694 D19 -0.16520 -0.00004 0.00000 0.00586 0.00586 -0.15935 D20 3.00509 0.00007 0.00000 0.00685 0.00685 3.01194 D21 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D22 3.14036 0.00000 0.00000 0.00020 0.00020 3.14056 D23 -3.12088 0.00000 0.00000 -0.00035 -0.00035 -3.12123 D24 0.01264 0.00000 0.00000 -0.00015 -0.00015 0.01249 D25 0.00182 0.00000 0.00000 0.00002 0.00002 0.00184 D26 3.13729 0.00000 0.00000 0.00011 0.00011 3.13740 D27 -3.13167 0.00000 0.00000 -0.00018 -0.00018 -3.13185 D28 0.00380 0.00000 0.00000 -0.00009 -0.00009 0.00371 D29 3.10200 0.00023 0.00000 0.01305 0.01305 3.11505 D30 -0.05994 -0.00009 0.00000 -0.00807 -0.00807 -0.06801 D31 -0.06906 0.00012 0.00000 0.01199 0.01198 -0.05707 D32 3.05219 -0.00021 0.00000 -0.00914 -0.00913 3.04306 D33 -0.43982 -0.00005 0.00000 0.00000 0.00000 -0.43982 D34 2.72194 0.00026 0.00000 0.02022 0.02023 2.74217 D35 2.72144 0.00027 0.00000 0.02044 0.02044 2.74188 D36 -0.39997 0.00058 0.00000 0.04066 0.04066 -0.35931 D37 3.10329 0.00023 0.00000 0.01206 0.01206 3.11535 D38 -0.06848 0.00011 0.00000 0.01113 0.01113 -0.05735 D39 -0.05916 -0.00009 0.00000 -0.00883 -0.00883 -0.06799 D40 3.05226 -0.00021 0.00000 -0.00976 -0.00976 3.04250 D41 -0.16483 -0.00005 0.00000 0.00197 0.00197 -0.16286 D42 2.97830 -0.00004 0.00000 0.00235 0.00235 2.98065 D43 3.00616 0.00006 0.00000 0.00283 0.00283 3.00900 D44 -0.13390 0.00007 0.00000 0.00321 0.00321 -0.13068 D45 3.12988 0.00001 0.00000 0.00054 0.00054 3.13043 D46 -0.02518 0.00002 0.00000 0.00069 0.00069 -0.02449 D47 -0.01323 0.00000 0.00000 0.00017 0.00017 -0.01306 D48 3.11490 0.00001 0.00000 0.00032 0.00032 3.11521 D49 -3.13195 -0.00002 0.00000 -0.00043 -0.00043 -3.13238 D50 0.00418 -0.00001 0.00000 -0.00044 -0.00044 0.00375 D51 0.01109 0.00000 0.00000 -0.00007 -0.00007 0.01102 D52 -3.13596 0.00000 0.00000 -0.00008 -0.00008 -3.13604 D53 0.00685 0.00000 0.00000 -0.00014 -0.00014 0.00671 D54 3.14049 0.00000 0.00000 -0.00002 -0.00002 3.14047 D55 -3.12135 0.00000 0.00000 -0.00029 -0.00029 -3.12164 D56 0.01230 0.00000 0.00000 -0.00017 -0.00017 0.01213 D57 0.00211 0.00000 0.00000 0.00001 0.00001 0.00213 D58 3.13748 0.00000 0.00000 0.00009 0.00009 3.13757 D59 -3.13150 0.00000 0.00000 -0.00010 -0.00010 -3.13160 D60 0.00387 0.00000 0.00000 -0.00003 -0.00003 0.00384 D61 -0.00426 0.00000 0.00000 0.00008 0.00008 -0.00418 D62 3.13710 0.00000 0.00000 0.00009 0.00009 3.13719 D63 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D64 0.00174 0.00000 0.00000 0.00002 0.00002 0.00176 D65 -0.00251 0.00000 0.00000 -0.00005 -0.00005 -0.00256 D66 -3.13860 0.00000 0.00000 -0.00004 -0.00004 -3.13864 D67 3.13932 0.00000 0.00000 -0.00007 -0.00007 3.13925 D68 0.00323 0.00000 0.00000 -0.00006 -0.00006 0.00317 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.054612 0.001800 NO RMS Displacement 0.019447 0.001200 NO Predicted change in Energy=-3.022637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708919 0.459569 0.147958 2 6 0 2.555700 0.512526 1.531678 3 6 0 1.369118 0.079685 2.154278 4 6 0 0.341973 -0.423333 1.330292 5 6 0 0.493394 -0.474008 -0.051549 6 6 0 1.676627 -0.032212 -0.652111 7 1 0 1.792527 -0.077056 -1.731541 8 1 0 -0.312978 -0.867220 -0.665301 9 1 0 -0.577862 -0.789410 1.776790 10 6 0 1.263366 0.169535 3.611423 11 6 0 0.159305 -0.034703 4.365969 12 6 0 0.093509 0.032052 5.818257 13 6 0 1.125428 -0.168337 6.669667 14 6 0 1.097622 -0.078405 8.130415 15 6 0 -0.000930 0.424474 8.856638 16 6 0 0.022875 0.474340 10.246565 17 6 0 1.145754 0.031763 10.953131 18 6 0 2.247247 -0.459693 10.251152 19 6 0 2.221916 -0.511711 8.859183 20 1 0 3.082931 -0.898530 8.318652 21 1 0 3.127913 -0.803039 10.787676 22 1 0 1.161794 0.075888 12.038680 23 1 0 -0.836351 0.867492 10.783883 24 1 0 -0.875809 0.790759 8.327469 25 1 0 2.088162 -0.455438 6.247503 26 1 0 -0.896345 0.227420 6.228925 27 1 0 -0.788870 -0.233802 3.867977 28 1 0 2.182899 0.459696 4.119179 29 1 0 3.363569 0.899256 2.148878 30 1 0 3.635274 0.802438 -0.305517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393185 0.000000 3 C 2.442273 1.408175 0.000000 4 C 2.789241 2.411840 1.409612 0.000000 5 C 2.412451 2.780820 2.437035 1.391036 0.000000 6 C 1.395560 2.416288 2.825403 2.421611 1.398534 7 H 2.158763 3.402740 3.911960 3.405706 2.160483 8 H 3.399062 3.867781 3.417031 2.146716 1.086988 9 H 3.875045 3.402106 2.165307 1.086034 2.142403 10 C 3.764217 2.472469 1.463738 2.530616 3.797943 11 C 4.953428 3.751715 2.523551 3.065899 4.451861 12 C 6.259028 4.966688 3.879973 4.517847 5.905136 13 C 6.740505 5.376633 4.528757 5.402569 6.757785 14 C 8.161208 6.783694 5.984389 6.850668 8.213777 15 C 9.120616 7.758811 6.849639 7.581705 8.967019 16 C 10.449733 9.075567 8.212992 8.967027 10.352387 17 C 10.926037 9.538493 8.801819 9.667069 11.035596 18 C 10.155429 8.778928 8.162195 9.122124 10.450927 19 C 8.778725 7.406268 6.784746 7.760554 9.076914 20 H 8.291235 6.952127 6.472525 7.521692 8.771898 21 H 10.722562 9.366516 8.854836 9.866496 11.159648 22 H 11.997086 10.608049 9.886577 10.751321 12.121171 23 H 11.218656 9.860796 8.941746 9.613795 10.998838 24 H 8.936686 7.618099 6.607088 7.205380 8.583839 25 H 6.198954 4.836791 4.190212 5.218158 6.497822 26 H 7.073188 5.836268 4.664430 5.094460 6.470529 27 H 5.153041 4.147462 2.773437 2.784703 4.130930 28 H 4.005908 2.614753 2.160436 3.456391 4.595781 29 H 2.150715 1.087727 2.156284 3.398436 3.868545 30 H 1.086891 2.150539 3.421758 3.876109 3.400768 6 7 8 9 10 6 C 0.000000 7 H 1.086560 0.000000 8 H 2.157762 2.488850 0.000000 9 H 3.399357 4.293550 2.457647 0.000000 10 C 4.288264 5.374763 4.674408 2.770483 0.000000 11 C 5.242461 6.312593 5.121505 2.795862 1.352776 12 C 6.661536 7.739381 6.558235 4.178396 2.501516 13 C 7.343759 8.428146 7.507277 5.217967 3.079942 14 C 8.801713 9.886408 8.942966 6.609185 4.528822 15 C 9.666389 10.750701 9.614217 7.206290 5.401456 16 C 11.035064 12.120674 10.999155 8.584581 6.756984 17 C 11.617555 12.701617 11.744107 9.372856 7.343943 18 C 10.926551 11.997422 11.220062 8.938947 6.741658 19 C 9.538972 10.608334 9.862448 7.620772 5.377909 20 H 9.121557 10.165941 9.604405 7.497285 5.158448 21 H 11.557211 12.611150 11.958868 9.743152 7.478037 22 H 12.701690 13.785507 12.824022 10.444211 8.428389 23 H 11.743360 12.823377 11.591676 9.161870 7.506007 24 H 9.371503 10.443026 9.161636 6.745154 5.215657 25 H 6.924822 7.993480 7.329522 5.215985 2.831925 26 H 7.350936 8.407839 7.004921 4.577869 3.393969 27 H 5.152719 6.167883 4.601989 2.174002 2.107173 28 H 4.823225 5.888244 5.557100 3.829994 1.089748 29 H 3.399846 4.298723 4.955506 4.304059 2.661274 30 H 2.157097 2.490537 4.301848 4.961905 4.622655 11 12 13 14 15 11 C 0.000000 12 C 1.455309 0.000000 13 C 2.501655 1.352743 0.000000 14 C 3.879871 2.523196 1.463777 0.000000 15 C 4.516927 3.065074 2.530405 1.409647 0.000000 16 C 5.904164 4.450901 3.797743 2.436945 1.391025 17 C 6.660947 5.241580 4.288184 2.825276 2.421650 18 C 6.259034 4.952874 3.764359 2.442242 2.789394 19 C 4.966979 3.751404 2.472685 1.408153 2.411948 20 H 4.991743 4.006820 2.661607 2.156268 3.398525 21 H 7.116270 5.882186 4.622855 3.421726 3.876255 22 H 7.738715 6.311642 5.374688 3.911836 3.405706 23 H 6.557050 5.120551 4.674216 3.416997 2.146734 24 H 4.176880 2.794881 2.770040 2.165342 1.086093 25 H 2.727211 2.097747 1.089728 2.160713 3.456319 26 H 2.157247 1.089325 2.106762 2.772201 2.783069 27 H 1.089346 2.157050 3.393861 4.663838 5.093223 28 H 2.097681 2.726773 2.831547 4.190154 5.216691 29 H 4.006879 4.990959 5.156216 6.470635 7.519263 30 H 5.882682 7.116053 7.476292 8.853277 9.864580 16 17 18 19 20 16 C 0.000000 17 C 1.398559 0.000000 18 C 2.412523 1.395561 0.000000 19 C 2.780810 2.416218 1.393171 0.000000 20 H 3.868535 3.399791 2.150699 1.087727 0.000000 21 H 3.400847 2.157133 1.086884 2.150532 2.471279 22 H 2.160458 1.086563 2.158775 3.402694 4.298705 23 H 1.086991 2.157737 3.399088 3.867773 4.955499 24 H 2.142588 3.399544 3.875263 3.402212 4.304114 25 H 4.595911 4.823737 4.006811 2.615708 2.339991 26 H 4.128845 5.150396 5.150981 4.145856 4.633505 27 H 6.468909 7.349334 7.072055 5.835599 5.936432 28 H 6.496982 6.925438 6.200848 4.838677 4.504488 29 H 8.770024 9.120642 8.290945 6.951431 6.432488 30 H 11.158115 11.556333 10.722074 9.365699 8.807649 21 22 23 24 25 21 H 0.000000 22 H 2.490612 0.000000 23 H 4.301869 2.488722 0.000000 24 H 4.962117 4.293711 2.457929 0.000000 25 H 4.670661 5.888820 5.557128 3.829411 0.000000 26 H 6.167553 6.165399 4.600101 2.172937 3.061687 27 H 7.971666 8.406033 7.003204 4.576500 3.740132 28 H 6.852474 7.994276 7.328059 5.212964 2.318665 29 H 8.808074 10.165329 9.602273 7.493936 4.501175 30 H 11.220245 12.610519 11.957193 9.740557 6.849663 26 27 28 29 30 26 H 0.000000 27 H 2.407978 0.000000 28 H 3.739883 3.061936 0.000000 29 H 5.936752 4.634854 2.338650 0.000000 30 H 7.972777 6.169676 4.669562 2.471286 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3096302 0.1528457 0.1456874 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1548262451 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000810 -0.001411 0.000068 Rot= 1.000000 0.000065 -0.000008 -0.000015 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111234452 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001205 -0.000001093 -0.000002045 2 6 -0.000004372 0.000000076 0.000001819 3 6 0.000001123 -0.000000070 -0.000014292 4 6 -0.000000346 0.000000451 0.000004822 5 6 0.000002833 -0.000001375 -0.000002587 6 6 -0.000001099 0.000001931 0.000001964 7 1 -0.000001190 0.000000045 -0.000000323 8 1 -0.000000097 -0.000001461 -0.000000090 9 1 -0.000003766 0.000001603 0.000003332 10 6 0.000088548 -0.000396230 0.000046548 11 6 -0.000094916 0.000826547 -0.000063845 12 6 -0.000096347 -0.000826089 0.000054910 13 6 0.000090936 0.000398394 -0.000037853 14 6 -0.000000633 -0.000005442 0.000009435 15 6 0.000001776 -0.000000701 -0.000001507 16 6 0.000001595 0.000002200 0.000001849 17 6 -0.000001429 0.000001167 0.000000387 18 6 -0.000000201 0.000000184 0.000000843 19 6 -0.000001617 0.000000608 -0.000002989 20 1 0.000001584 0.000000660 -0.000000471 21 1 0.000001105 0.000000351 -0.000000425 22 1 0.000000201 0.000000613 0.000000143 23 1 -0.000000601 -0.000000005 0.000000565 24 1 -0.000001251 -0.000000515 -0.000000375 25 1 0.000005358 0.000012553 -0.000008986 26 1 0.000002647 0.000001123 0.000000146 27 1 0.000003952 -0.000003139 -0.000002953 28 1 0.000005154 -0.000013264 0.000011732 29 1 -0.000000056 0.000000964 -0.000000213 30 1 -0.000000094 -0.000000088 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826547 RMS 0.000138546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430310 RMS 0.000051124 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-05 DEPred=-3.02D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 1.1345D+00 1.8152D-01 Trust test= 9.95D-01 RLast= 6.05D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00226 0.01386 0.01731 0.01794 Eigenvalues --- 0.01954 0.02018 0.02047 0.02081 0.02138 Eigenvalues --- 0.02150 0.02162 0.02180 0.02237 0.02323 Eigenvalues --- 0.02395 0.02473 0.02496 0.02571 0.02601 Eigenvalues --- 0.02642 0.02679 0.02724 0.02770 0.02820 Eigenvalues --- 0.02878 0.11788 0.11944 0.12190 0.12510 Eigenvalues --- 0.13113 0.13554 0.13994 0.14197 0.14684 Eigenvalues --- 0.15443 0.15557 0.15803 0.15905 0.15984 Eigenvalues --- 0.17151 0.18011 0.19191 0.20664 0.20833 Eigenvalues --- 0.21845 0.22145 0.22269 0.22430 0.23038 Eigenvalues --- 0.23813 0.24734 0.32459 0.32960 0.33620 Eigenvalues --- 0.34826 0.34905 0.35066 0.35086 0.35118 Eigenvalues --- 0.35146 0.35187 0.35203 0.35210 0.35224 Eigenvalues --- 0.35266 0.35325 0.35420 0.35534 0.36713 Eigenvalues --- 0.37839 0.41833 0.41975 0.42331 0.42811 Eigenvalues --- 0.44737 0.45605 0.46601 0.47767 0.48583 Eigenvalues --- 0.48795 0.58611 0.592231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.59147788D-08 EMin= 2.09096098D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00101634 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00000 0.00000 0.00000 0.00000 2.63274 R2 2.63723 0.00000 0.00000 -0.00001 -0.00001 2.63722 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66106 0.00000 0.00000 -0.00001 -0.00001 2.66105 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66378 0.00000 0.00000 0.00000 0.00000 2.66378 R7 2.76606 0.00001 0.00000 0.00003 0.00003 2.76609 R8 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R9 2.05231 0.00000 0.00000 0.00001 0.00001 2.05231 R10 2.64285 0.00000 0.00000 0.00001 0.00001 2.64285 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55638 -0.00002 0.00000 -0.00002 -0.00002 2.55636 R14 2.05932 0.00001 0.00000 0.00001 0.00001 2.05934 R15 2.75014 0.00000 0.00000 0.00004 0.00004 2.75018 R16 2.05856 0.00000 0.00000 -0.00002 -0.00002 2.05855 R17 2.55631 -0.00001 0.00000 -0.00002 -0.00002 2.55630 R18 2.05853 0.00000 0.00000 -0.00002 -0.00002 2.05851 R19 2.76614 0.00001 0.00000 0.00002 0.00002 2.76616 R20 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R21 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 R22 2.66102 0.00000 0.00000 -0.00001 -0.00001 2.66102 R23 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R24 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R25 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R28 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63271 0.00000 0.00000 0.00001 0.00001 2.63272 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09607 0.00000 0.00000 -0.00001 -0.00001 2.09606 A2 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A3 2.09719 0.00000 0.00000 0.00001 0.00001 2.09719 A4 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 A7 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 A8 2.07391 0.00000 0.00000 0.00000 0.00000 2.07390 A9 2.15457 -0.00001 0.00000 -0.00001 -0.00001 2.15456 A10 2.11106 0.00000 0.00000 -0.00001 -0.00001 2.11105 A11 2.09108 0.00000 0.00000 0.00001 0.00001 2.09108 A12 2.08097 0.00000 0.00000 0.00001 0.00000 2.08097 A13 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A14 2.08671 0.00000 0.00000 0.00001 0.00001 2.08671 A15 2.09375 0.00000 0.00000 -0.00001 -0.00001 2.09375 A16 2.08398 0.00000 0.00000 0.00001 0.00001 2.08399 A17 2.10038 0.00000 0.00000 0.00001 0.00001 2.10039 A18 2.09880 0.00000 0.00000 -0.00001 -0.00001 2.09879 A19 2.22051 -0.00001 0.00000 0.00001 0.00001 2.22052 A20 2.00338 0.00001 0.00000 0.00003 0.00003 2.00342 A21 2.05893 -0.00001 0.00000 -0.00003 -0.00003 2.05889 A22 2.19764 -0.00004 0.00000 -0.00018 -0.00018 2.19746 A23 2.07486 0.00002 0.00000 0.00007 0.00007 2.07493 A24 2.01001 0.00002 0.00000 0.00010 0.00010 2.01011 A25 2.19790 -0.00004 0.00000 -0.00019 -0.00019 2.19771 A26 2.01033 0.00002 0.00000 0.00008 0.00008 2.01042 A27 2.07426 0.00003 0.00000 0.00010 0.00010 2.07437 A28 2.21994 0.00000 0.00000 0.00005 0.00005 2.21998 A29 2.05911 -0.00001 0.00000 -0.00005 -0.00005 2.05906 A30 2.00377 0.00001 0.00000 0.00001 0.00001 2.00378 A31 2.15416 0.00000 0.00000 0.00001 0.00001 2.15417 A32 2.07418 0.00000 0.00000 -0.00001 -0.00001 2.07417 A33 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.09100 0.00000 0.00000 0.00001 0.00001 2.09102 A36 2.08121 0.00000 0.00000 -0.00001 -0.00001 2.08119 A37 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A38 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A39 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A40 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A41 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A42 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A43 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A44 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A45 2.08995 0.00000 0.00000 -0.00001 -0.00001 2.08994 A46 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A47 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 D1 -0.00242 0.00000 0.00000 0.00002 0.00002 -0.00240 D2 -3.13904 0.00000 0.00000 0.00001 0.00001 -3.13904 D3 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D4 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00278 D5 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D6 -3.13959 0.00000 0.00000 -0.00004 -0.00004 -3.13962 D7 3.13732 0.00000 0.00000 0.00001 0.00001 3.13734 D8 0.00177 0.00000 0.00000 -0.00002 -0.00002 0.00175 D9 0.01073 0.00000 0.00000 -0.00006 -0.00006 0.01067 D10 -3.13341 0.00000 0.00000 0.00003 0.00003 -3.13338 D11 -3.13579 0.00000 0.00000 -0.00005 -0.00005 -3.13584 D12 0.00325 0.00000 0.00000 0.00004 0.00004 0.00329 D13 -0.01291 0.00000 0.00000 0.00008 0.00008 -0.01283 D14 3.11508 0.00000 0.00000 0.00017 0.00017 3.11525 D15 3.13137 0.00000 0.00000 -0.00002 -0.00002 3.13135 D16 -0.02383 0.00000 0.00000 0.00007 0.00007 -0.02376 D17 2.98495 0.00000 0.00000 0.00064 0.00064 2.98559 D18 -0.12694 0.00000 0.00000 0.00042 0.00042 -0.12652 D19 -0.15935 0.00000 0.00000 0.00073 0.00074 -0.15861 D20 3.01194 0.00000 0.00000 0.00051 0.00052 3.01246 D21 0.00684 0.00000 0.00000 -0.00006 -0.00006 0.00678 D22 3.14056 0.00000 0.00000 -0.00002 -0.00002 3.14054 D23 -3.12123 0.00000 0.00000 -0.00015 -0.00015 -3.12138 D24 0.01249 0.00000 0.00000 -0.00010 -0.00010 0.01239 D25 0.00184 0.00000 0.00000 0.00002 0.00002 0.00186 D26 3.13740 0.00000 0.00000 0.00005 0.00005 3.13746 D27 -3.13185 0.00000 0.00000 -0.00002 -0.00002 -3.13187 D28 0.00371 0.00000 0.00000 0.00001 0.00001 0.00372 D29 3.11505 -0.00010 0.00001 0.00037 0.00038 3.11543 D30 -0.06801 0.00012 0.00000 0.00015 0.00014 -0.06786 D31 -0.05707 -0.00009 0.00001 0.00060 0.00061 -0.05647 D32 3.04306 0.00012 0.00000 0.00038 0.00037 3.04343 D33 -0.43982 0.00043 0.00000 0.00000 0.00000 -0.43982 D34 2.74217 0.00022 0.00001 0.00019 0.00020 2.74237 D35 2.74188 0.00022 0.00001 0.00022 0.00023 2.74211 D36 -0.35931 0.00001 0.00002 0.00040 0.00043 -0.35888 D37 3.11535 -0.00010 0.00001 0.00024 0.00025 3.11559 D38 -0.05735 -0.00010 0.00001 0.00051 0.00051 -0.05684 D39 -0.06799 0.00011 0.00000 0.00005 0.00004 -0.06795 D40 3.04250 0.00012 -0.00001 0.00031 0.00031 3.04281 D41 -0.16286 0.00000 0.00000 0.00062 0.00062 -0.16224 D42 2.98065 0.00000 0.00000 0.00063 0.00063 2.98128 D43 3.00900 0.00000 0.00000 0.00036 0.00037 3.00936 D44 -0.13068 0.00000 0.00000 0.00037 0.00037 -0.13031 D45 3.13043 0.00000 0.00000 0.00008 0.00008 3.13051 D46 -0.02449 0.00000 0.00000 0.00012 0.00012 -0.02437 D47 -0.01306 0.00000 0.00000 0.00007 0.00007 -0.01299 D48 3.11521 0.00000 0.00000 0.00011 0.00011 3.11532 D49 -3.13238 0.00000 0.00000 -0.00005 -0.00005 -3.13243 D50 0.00375 0.00000 0.00000 -0.00002 -0.00002 0.00372 D51 0.01102 0.00000 0.00000 -0.00005 -0.00005 0.01097 D52 -3.13604 0.00000 0.00000 -0.00002 -0.00002 -3.13606 D53 0.00671 0.00000 0.00000 -0.00005 -0.00005 0.00666 D54 3.14047 0.00000 0.00000 0.00001 0.00001 3.14048 D55 -3.12164 0.00000 0.00000 -0.00009 -0.00009 -3.12172 D56 0.01213 0.00000 0.00000 -0.00003 -0.00003 0.01209 D57 0.00213 0.00000 0.00000 0.00000 0.00000 0.00212 D58 3.13757 0.00000 0.00000 0.00001 0.00001 3.13758 D59 -3.13160 0.00000 0.00000 -0.00006 -0.00006 -3.13166 D60 0.00384 0.00000 0.00000 -0.00004 -0.00004 0.00380 D61 -0.00418 0.00000 0.00000 0.00003 0.00003 -0.00416 D62 3.13719 0.00000 0.00000 0.00002 0.00002 3.13721 D63 -3.13962 0.00000 0.00000 0.00001 0.00001 -3.13961 D64 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D65 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D66 -3.13864 0.00000 0.00000 -0.00003 -0.00003 -3.13867 D67 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D68 0.00317 0.00000 0.00000 -0.00002 -0.00002 0.00314 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003541 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-3.358759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709510 0.458673 0.148444 2 6 0 2.556071 0.511457 1.532150 3 6 0 1.369023 0.079452 2.154426 4 6 0 0.341588 -0.422484 1.330144 5 6 0 0.493238 -0.473005 -0.051678 6 6 0 1.676956 -0.032067 -0.651920 7 1 0 1.793000 -0.076747 -1.731342 8 1 0 -0.313352 -0.865386 -0.665675 9 1 0 -0.578695 -0.787761 1.776384 10 6 0 1.263056 0.169113 3.611581 11 6 0 0.158857 -0.035047 4.365928 12 6 0 0.093008 0.032010 5.818222 13 6 0 1.125056 -0.168205 6.669502 14 6 0 1.097473 -0.078324 8.130267 15 6 0 -0.001331 0.423655 8.856733 16 6 0 0.022760 0.473595 10.246654 17 6 0 1.146156 0.031942 10.952975 18 6 0 2.247871 -0.458668 10.250753 19 6 0 2.222267 -0.510734 8.858787 20 1 0 3.083477 -0.896863 8.318069 21 1 0 3.128937 -0.801310 10.787074 22 1 0 1.162411 0.076110 12.038519 23 1 0 -0.836677 0.866039 10.784157 24 1 0 -0.876667 0.789151 8.327771 25 1 0 2.087842 -0.454871 6.247149 26 1 0 -0.896860 0.227231 6.228903 27 1 0 -0.789276 -0.234056 3.867842 28 1 0 2.182603 0.458839 4.119572 29 1 0 3.364143 0.897382 2.149589 30 1 0 3.636234 0.800877 -0.304781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393187 0.000000 3 C 2.442269 1.408169 0.000000 4 C 2.789248 2.411843 1.409611 0.000000 5 C 2.412454 2.780819 2.437027 1.391036 0.000000 6 C 1.395557 2.416283 2.825392 2.421613 1.398537 7 H 2.158764 3.402740 3.911949 3.405705 2.160480 8 H 3.399062 3.867780 3.417027 2.146719 1.086988 9 H 3.875058 3.402113 2.165312 1.086038 2.142410 10 C 3.764225 2.472473 1.463752 2.530622 3.797947 11 C 4.953459 3.751747 2.523559 3.065858 4.451838 12 C 6.258954 4.966585 3.879931 4.517876 5.905163 13 C 6.740005 5.376071 4.528440 5.402521 6.757689 14 C 8.160669 6.783104 5.984088 6.850656 8.213714 15 C 9.120536 7.758707 6.849618 7.581760 8.967072 16 C 10.449530 9.075334 8.212912 8.967093 10.352441 17 C 10.925386 9.537806 8.801499 9.667094 11.035563 18 C 10.154372 8.777823 8.161646 9.122089 10.450791 19 C 8.777654 7.405127 6.784158 7.760490 9.076747 20 H 8.289758 6.950555 6.471710 7.521575 8.771639 21 H 10.721190 9.365103 8.854131 9.866425 11.159445 22 H 11.996405 10.607337 9.886252 10.751355 12.121145 23 H 11.218724 9.860837 8.941816 9.613894 10.998955 24 H 8.937072 7.618482 6.607343 7.205483 8.583987 25 H 6.198002 4.835726 4.189580 5.217987 6.497562 26 H 7.073291 5.836352 4.664486 5.094480 6.470580 27 H 5.153183 4.147601 2.773506 2.784649 4.130929 28 H 4.005931 2.614766 2.160473 3.456440 4.595825 29 H 2.150719 1.087727 2.156279 3.398437 3.868544 30 H 1.086892 2.150542 3.421754 3.876117 3.400773 6 7 8 9 10 6 C 0.000000 7 H 1.086560 0.000000 8 H 2.157762 2.488838 0.000000 9 H 3.399367 4.293555 2.457658 0.000000 10 C 4.288267 5.374766 4.674417 2.770488 0.000000 11 C 5.242465 6.312595 5.121472 2.795765 1.352766 12 C 6.661512 7.739362 6.558306 4.178477 2.501415 13 C 7.343457 8.427852 7.507324 5.218163 3.079563 14 C 8.801407 9.886106 8.943070 6.609438 4.528484 15 C 9.666376 10.750691 9.614325 7.206402 5.401397 16 C 11.034989 12.120603 10.999308 8.584768 6.756866 17 C 11.617204 12.701264 11.744292 9.373198 7.343605 18 C 10.925943 11.996807 11.220236 8.939392 6.741111 19 C 9.538345 10.607706 9.862582 7.621192 5.377308 20 H 9.120684 10.165066 9.604535 7.497803 5.157641 21 H 11.556408 12.610330 11.959052 9.743678 7.477361 22 H 12.701327 13.785139 12.824228 10.444575 8.428052 23 H 11.743458 12.823484 11.591823 9.161964 7.506026 24 H 9.371779 10.443306 9.161708 6.745081 5.215870 25 H 6.924214 7.992885 7.329488 5.216222 2.831226 26 H 7.351020 8.407928 7.004963 4.577813 3.393964 27 H 5.152800 6.167962 4.601941 2.173737 2.107198 28 H 4.823257 5.888279 5.557154 3.830053 1.089753 29 H 3.399843 4.298726 4.955506 4.304063 2.661271 30 H 2.157098 2.490544 4.301849 4.961919 4.622661 11 12 13 14 15 11 C 0.000000 12 C 1.455332 0.000000 13 C 2.501545 1.352733 0.000000 14 C 3.879835 2.523227 1.463787 0.000000 15 C 4.517012 3.065099 2.530420 1.409647 0.000000 16 C 5.904251 4.450948 3.797760 2.436948 1.391027 17 C 6.660963 5.241641 4.288198 2.825280 2.421651 18 C 6.258962 4.952932 3.764365 2.442241 2.789391 19 C 4.966862 3.751446 2.472684 1.408149 2.411945 20 H 4.991547 4.006862 2.661602 2.156268 3.398525 21 H 7.116154 5.882242 4.622851 3.421721 3.876252 22 H 7.738742 6.311708 5.374702 3.911840 3.405708 23 H 6.557187 5.120588 4.674231 3.416999 2.146734 24 H 4.177057 2.794882 2.770068 2.165351 1.086094 25 H 2.726945 2.097712 1.089733 2.160730 3.456354 26 H 2.157314 1.089315 2.106808 2.772347 2.783171 27 H 1.089335 2.157128 3.393863 4.663941 5.093376 28 H 2.097656 2.726537 2.830854 4.189478 5.216464 29 H 4.006924 4.990798 5.155444 6.469799 7.519083 30 H 5.882724 7.115952 7.475678 8.852589 9.864457 16 17 18 19 20 16 C 0.000000 17 C 1.398558 0.000000 18 C 2.412520 1.395561 0.000000 19 C 2.780811 2.416224 1.393176 0.000000 20 H 3.868538 3.399797 2.150703 1.087729 0.000000 21 H 3.400848 2.157139 1.086885 2.150529 2.471271 22 H 2.160458 1.086564 2.158776 3.402701 4.298711 23 H 1.086992 2.157740 3.399089 3.867776 4.955504 24 H 2.142582 3.399540 3.875262 3.402216 4.304123 25 H 4.595939 4.823749 4.006804 2.615692 2.339948 26 H 4.129009 5.150622 5.151220 4.146062 4.633711 27 H 6.469113 7.349542 7.072219 5.835707 5.936502 28 H 6.496635 6.924728 6.199795 4.837541 4.502985 29 H 8.769658 9.119652 8.289378 6.949820 6.430259 30 H 11.157826 11.555467 10.720695 9.364326 8.805759 21 22 23 24 25 21 H 0.000000 22 H 2.490623 0.000000 23 H 4.301877 2.488727 0.000000 24 H 4.962116 4.293707 2.457915 0.000000 25 H 4.670633 5.888831 5.557163 3.829477 0.000000 26 H 6.167808 6.165636 4.600221 2.172880 3.061706 27 H 7.971822 8.406262 7.003418 4.576632 3.740009 28 H 6.851212 7.993559 7.327929 5.213173 2.317419 29 H 8.806078 10.164302 9.602272 7.494405 4.499725 30 H 11.218449 12.609605 11.957245 9.741014 6.848518 26 27 28 29 30 26 H 0.000000 27 H 2.408105 0.000000 28 H 3.739787 3.061950 0.000000 29 H 5.936838 4.635023 2.338630 0.000000 30 H 7.972894 6.169847 4.669575 2.471291 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3093324 0.1528616 0.1456914 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1633347132 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000017 -0.000114 0.000001 Rot= 1.000000 0.000004 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111234485 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000626 0.000000190 -0.000000482 2 6 -0.000001403 -0.000001150 -0.000000057 3 6 -0.000000225 -0.000000066 0.000000042 4 6 -0.000000851 -0.000000598 0.000001246 5 6 0.000002041 0.000000150 -0.000001188 6 6 -0.000001851 -0.000000294 0.000000056 7 1 -0.000000171 -0.000000653 0.000000017 8 1 -0.000000590 -0.000000433 0.000000270 9 1 0.000000055 -0.000000184 0.000000380 10 6 0.000090698 -0.000413085 0.000023348 11 6 -0.000090383 0.000864885 -0.000046375 12 6 -0.000090349 -0.000865681 0.000037599 13 6 0.000091719 0.000413493 -0.000015389 14 6 -0.000000239 -0.000000476 -0.000001208 15 6 0.000000524 0.000000306 0.000001708 16 6 -0.000000944 0.000000196 -0.000001561 17 6 0.000000916 0.000000552 0.000000943 18 6 0.000001170 0.000000066 -0.000001872 19 6 -0.000000618 0.000000328 0.000001602 20 1 0.000000575 0.000000450 0.000000077 21 1 0.000000251 0.000000890 0.000000341 22 1 0.000000156 0.000000182 -0.000000113 23 1 0.000000586 0.000000268 0.000000310 24 1 -0.000000013 -0.000000080 -0.000000440 25 1 -0.000000487 0.000001138 0.000001087 26 1 0.000000315 0.000000901 0.000000870 27 1 -0.000000182 -0.000001369 -0.000000635 28 1 -0.000000755 -0.000000528 -0.000000401 29 1 -0.000000141 0.000000585 -0.000000407 30 1 -0.000000431 0.000000019 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865681 RMS 0.000144392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431625 RMS 0.000050765 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-08 DEPred=-3.36D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 2.02D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00224 0.01403 0.01729 0.01793 Eigenvalues --- 0.01952 0.02018 0.02047 0.02082 0.02138 Eigenvalues --- 0.02149 0.02161 0.02180 0.02235 0.02285 Eigenvalues --- 0.02394 0.02451 0.02494 0.02570 0.02587 Eigenvalues --- 0.02622 0.02677 0.02724 0.02770 0.02820 Eigenvalues --- 0.02877 0.11800 0.11944 0.12190 0.12514 Eigenvalues --- 0.13114 0.13558 0.14009 0.14199 0.14676 Eigenvalues --- 0.15452 0.15560 0.15803 0.15905 0.15985 Eigenvalues --- 0.17236 0.18624 0.19280 0.20664 0.20819 Eigenvalues --- 0.21843 0.22145 0.22268 0.22417 0.23041 Eigenvalues --- 0.23822 0.24739 0.32494 0.32965 0.33616 Eigenvalues --- 0.34824 0.34932 0.35069 0.35088 0.35118 Eigenvalues --- 0.35149 0.35187 0.35204 0.35210 0.35225 Eigenvalues --- 0.35272 0.35325 0.35421 0.35594 0.36852 Eigenvalues --- 0.37886 0.41834 0.41978 0.42331 0.42812 Eigenvalues --- 0.44738 0.45603 0.46600 0.47775 0.48584 Eigenvalues --- 0.48789 0.58608 0.591041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21248617D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98622 0.01378 Iteration 1 RMS(Cart)= 0.00005928 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00000 0.00000 0.00000 0.00000 2.63274 R2 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.66105 0.00000 0.00000 0.00000 0.00000 2.66105 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66378 0.00000 0.00000 0.00000 0.00000 2.66378 R7 2.76609 0.00000 0.00000 0.00000 0.00000 2.76609 R8 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R9 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R10 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.55636 0.00000 0.00000 -0.00001 -0.00001 2.55635 R14 2.05934 0.00000 0.00000 0.00000 0.00000 2.05933 R15 2.75018 0.00000 0.00000 0.00001 0.00001 2.75019 R16 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R17 2.55630 0.00000 0.00000 0.00000 0.00000 2.55629 R18 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.76616 0.00000 0.00000 0.00000 0.00000 2.76616 R20 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R21 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 R22 2.66102 0.00000 0.00000 0.00000 0.00000 2.66102 R23 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R24 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R25 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R28 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R29 2.63272 0.00000 0.00000 0.00000 0.00000 2.63272 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A2 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A3 2.09719 0.00000 0.00000 0.00000 0.00000 2.09720 A4 2.11778 0.00000 0.00000 0.00000 0.00000 2.11779 A5 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 A6 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 A7 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 A8 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 A9 2.15456 0.00000 0.00000 0.00000 0.00000 2.15456 A10 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A11 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A12 2.08097 0.00000 0.00000 0.00000 0.00000 2.08097 A13 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A14 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A15 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A16 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A17 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A18 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A19 2.22052 0.00000 0.00000 0.00000 0.00000 2.22052 A20 2.00342 0.00000 0.00000 0.00000 0.00000 2.00341 A21 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 A22 2.19746 0.00000 0.00000 0.00001 0.00001 2.19747 A23 2.07493 0.00001 0.00000 0.00000 -0.00001 2.07492 A24 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A25 2.19771 0.00001 0.00000 0.00002 0.00002 2.19773 A26 2.01042 0.00000 0.00000 0.00000 -0.00001 2.01041 A27 2.07437 0.00000 0.00000 -0.00001 -0.00002 2.07435 A28 2.21998 0.00000 0.00000 -0.00001 -0.00001 2.21997 A29 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 A30 2.00378 0.00000 0.00000 0.00000 0.00000 2.00377 A31 2.15417 0.00000 0.00000 0.00000 0.00000 2.15417 A32 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A33 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.09102 0.00000 0.00000 0.00000 0.00000 2.09101 A36 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A37 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A38 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A39 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A40 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 A41 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A42 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A43 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A44 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A45 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A46 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A47 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A48 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 D1 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D2 -3.13904 0.00000 0.00000 0.00001 0.00001 -3.13903 D3 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D4 0.00278 0.00000 0.00000 0.00001 0.00001 0.00279 D5 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D6 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D7 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D8 0.00175 0.00000 0.00000 0.00001 0.00001 0.00175 D9 0.01067 0.00000 0.00000 -0.00001 -0.00001 0.01067 D10 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D11 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D12 0.00329 0.00000 0.00000 -0.00001 -0.00001 0.00328 D13 -0.01283 0.00000 0.00000 0.00001 0.00000 -0.01282 D14 3.11525 0.00000 0.00000 0.00002 0.00001 3.11526 D15 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D16 -0.02376 0.00000 0.00000 0.00001 0.00001 -0.02375 D17 2.98559 0.00000 -0.00001 0.00006 0.00005 2.98565 D18 -0.12652 0.00000 -0.00001 0.00005 0.00005 -0.12647 D19 -0.15861 0.00000 -0.00001 0.00007 0.00006 -0.15855 D20 3.01246 0.00000 -0.00001 0.00006 0.00006 3.01251 D21 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D22 3.14054 0.00000 0.00000 0.00001 0.00001 3.14055 D23 -3.12138 0.00000 0.00000 -0.00001 -0.00001 -3.12139 D24 0.01239 0.00000 0.00000 0.00000 0.00000 0.01239 D25 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D26 3.13746 0.00000 0.00000 0.00000 0.00000 3.13745 D27 -3.13187 0.00000 0.00000 -0.00001 -0.00001 -3.13188 D28 0.00372 0.00000 0.00000 -0.00001 -0.00001 0.00371 D29 3.11543 -0.00011 -0.00001 0.00002 0.00002 3.11545 D30 -0.06786 0.00011 0.00000 0.00004 0.00003 -0.06783 D31 -0.05647 -0.00011 -0.00001 0.00003 0.00002 -0.05644 D32 3.04343 0.00011 -0.00001 0.00004 0.00004 3.04347 D33 -0.43982 0.00043 0.00000 0.00000 0.00000 -0.43982 D34 2.74237 0.00022 0.00000 -0.00001 -0.00002 2.74235 D35 2.74211 0.00022 0.00000 -0.00001 -0.00001 2.74210 D36 -0.35888 0.00001 -0.00001 -0.00002 -0.00003 -0.35891 D37 3.11559 -0.00011 0.00000 0.00001 0.00001 3.11560 D38 -0.05684 -0.00011 -0.00001 0.00002 0.00001 -0.05683 D39 -0.06795 0.00011 0.00000 0.00003 0.00003 -0.06792 D40 3.04281 0.00011 0.00000 0.00003 0.00003 3.04283 D41 -0.16224 0.00000 -0.00001 -0.00004 -0.00004 -0.16228 D42 2.98128 0.00000 -0.00001 -0.00003 -0.00004 2.98124 D43 3.00936 0.00000 -0.00001 -0.00004 -0.00005 3.00931 D44 -0.13031 0.00000 -0.00001 -0.00003 -0.00004 -0.13035 D45 3.13051 0.00000 0.00000 0.00001 0.00000 3.13051 D46 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D47 -0.01299 0.00000 0.00000 0.00000 0.00000 -0.01299 D48 3.11532 0.00000 0.00000 0.00000 0.00000 3.11532 D49 -3.13243 0.00000 0.00000 -0.00001 -0.00001 -3.13244 D50 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D51 0.01097 0.00000 0.00000 0.00000 0.00000 0.01097 D52 -3.13606 0.00000 0.00000 0.00001 0.00001 -3.13605 D53 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D54 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D55 -3.12172 0.00000 0.00000 0.00000 0.00000 -3.12172 D56 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D57 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D58 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D59 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D60 0.00380 0.00000 0.00000 0.00001 0.00001 0.00381 D61 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D62 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D63 -3.13961 0.00000 0.00000 0.00000 -0.00001 -3.13961 D64 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D65 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D66 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13868 D67 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D68 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-6.170181D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4082 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4638 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3528 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4553 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0893 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3527 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0893 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4638 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4096 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4081 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3932 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0954 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7444 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1602 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.34 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6962 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9632 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7269 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8257 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4472 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9544 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8102 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2309 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4757 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5599 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9629 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4037 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3434 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.252 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2265 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.7872 -DE/DX = 0.0 ! ! A21 A(11,10,28) 117.9659 -DE/DX = 0.0 ! ! A22 A(10,11,12) 125.9054 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.8847 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.1709 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.9196 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.1883 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.8525 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.1957 -DE/DX = 0.0 ! ! A29 A(12,13,25) 117.9753 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.8079 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4249 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8412 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7338 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9459 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8064 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2434 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.478 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5618 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9587 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4073 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2478 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.344 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.091 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1643 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7446 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.34 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9637 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6956 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1374 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8535 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8754 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1593 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2312 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8871 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7561 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.1001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6116 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5296 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6703 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1885 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.735 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.4907 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4132 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3611 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 171.0619 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -7.2492 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -9.0878 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 172.6011 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3884 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9399 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8417 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7098 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1068 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.763 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4429 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2133 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.5008 -DE/DX = -0.0001 ! ! D30 D(3,10,11,27) -3.8884 -DE/DX = 0.0001 ! ! D31 D(28,10,11,12) -3.2352 -DE/DX = -0.0001 ! ! D32 D(28,10,11,27) 174.3756 -DE/DX = 0.0001 ! ! D33 D(10,11,12,13) -25.2 -DE/DX = 0.0004 ! ! D34 D(10,11,12,26) 157.1262 -DE/DX = 0.0002 ! ! D35 D(27,11,12,13) 157.1114 -DE/DX = 0.0002 ! ! D36 D(27,11,12,26) -20.5624 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.5104 -DE/DX = -0.0001 ! ! D38 D(11,12,13,25) -3.2567 -DE/DX = -0.0001 ! ! D39 D(26,12,13,14) -3.893 -DE/DX = 0.0001 ! ! D40 D(26,12,13,25) 174.3399 -DE/DX = 0.0001 ! ! D41 D(12,13,14,15) -9.2955 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 170.8145 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.4237 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.4663 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.3648 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.3962 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7441 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.4949 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.4752 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.2133 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6286 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6829 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3817 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9361 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.8615 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6928 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1216 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7701 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.431 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2176 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2381 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.749 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8863 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.1008 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1465 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8328 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8663 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01315511 RMS(Int)= 0.00369474 Iteration 2 RMS(Cart)= 0.00015474 RMS(Int)= 0.00369439 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00369439 Iteration 1 RMS(Cart)= 0.00665892 RMS(Int)= 0.00187769 Iteration 2 RMS(Cart)= 0.00337861 RMS(Int)= 0.00209920 Iteration 3 RMS(Cart)= 0.00171587 RMS(Int)= 0.00235161 Iteration 4 RMS(Cart)= 0.00087181 RMS(Int)= 0.00250514 Iteration 5 RMS(Cart)= 0.00044306 RMS(Int)= 0.00258841 Iteration 6 RMS(Cart)= 0.00022518 RMS(Int)= 0.00263194 Iteration 7 RMS(Cart)= 0.00011446 RMS(Int)= 0.00265436 Iteration 8 RMS(Cart)= 0.00005818 RMS(Int)= 0.00266584 Iteration 9 RMS(Cart)= 0.00002957 RMS(Int)= 0.00267168 Iteration 10 RMS(Cart)= 0.00001503 RMS(Int)= 0.00267466 Iteration 11 RMS(Cart)= 0.00000764 RMS(Int)= 0.00267618 Iteration 12 RMS(Cart)= 0.00000388 RMS(Int)= 0.00267695 Iteration 13 RMS(Cart)= 0.00000197 RMS(Int)= 0.00267734 Iteration 14 RMS(Cart)= 0.00000100 RMS(Int)= 0.00267754 Iteration 15 RMS(Cart)= 0.00000051 RMS(Int)= 0.00267764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722522 0.433211 0.157959 2 6 0 2.565678 0.483247 1.541385 3 6 0 1.367423 0.074479 2.157899 4 6 0 0.332013 -0.401322 1.328076 5 6 0 0.487111 -0.449064 -0.053464 6 6 0 1.682160 -0.031394 -0.647914 7 1 0 1.800784 -0.073854 -1.727145 8 1 0 -0.325817 -0.821070 -0.671803 9 1 0 -0.597506 -0.748407 1.769710 10 6 0 1.258608 0.160031 3.615092 11 6 0 0.147725 -0.023383 4.364965 12 6 0 0.081887 0.020247 5.818172 13 6 0 1.120937 -0.159113 6.665596 14 6 0 1.096182 -0.073337 8.126660 15 6 0 -0.011063 0.402536 8.857909 16 6 0 0.016493 0.449695 10.247863 17 6 0 1.151710 0.031276 10.949458 18 6 0 2.261695 -0.433221 10.242472 19 6 0 2.232665 -0.482536 8.850473 20 1 0 3.100427 -0.848269 8.306026 21 1 0 3.151890 -0.757595 10.775098 22 1 0 1.170556 0.073212 12.035049 23 1 0 -0.849639 0.821797 10.789108 24 1 0 -0.896007 0.749876 8.332678 25 1 0 2.088453 -0.423404 6.239424 26 1 0 -0.908263 0.207593 6.231837 27 1 0 -0.800442 -0.214590 3.863887 28 1 0 2.182567 0.427466 4.127324 29 1 0 3.379929 0.848766 2.163142 30 1 0 3.657998 0.757131 -0.290740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393187 0.000000 3 C 2.442283 1.408189 0.000000 4 C 2.789292 2.411892 1.409633 0.000000 5 C 2.412503 2.780861 2.437042 1.391038 0.000000 6 C 1.395580 2.416297 2.825395 2.421627 1.398557 7 H 2.158781 3.402751 3.911953 3.405715 2.160492 8 H 3.399132 3.867840 3.417058 2.146729 1.087007 9 H 3.875119 3.402181 2.165358 1.086055 2.142420 10 C 3.764232 2.472481 1.463752 2.530640 3.797961 11 C 4.953479 3.751769 2.523564 3.065860 4.451842 12 C 6.259513 4.967342 3.879837 4.516774 5.904284 13 C 6.727946 5.362596 4.520470 5.400943 6.755114 14 C 8.148728 6.770159 5.976749 6.849254 8.211368 15 C 9.119351 7.757424 6.848210 7.580388 8.965822 16 C 10.446483 9.072057 8.210560 8.965845 10.351163 17 C 10.912628 9.524464 8.794311 9.665922 11.033436 18 C 10.132150 8.754498 8.149712 9.120919 10.447760 19 C 8.754333 7.380135 6.771222 7.759222 9.073487 20 H 8.256876 6.915147 6.454009 7.520350 8.767545 21 H 10.692334 9.335137 8.839275 9.865336 11.155894 22 H 11.983466 10.593936 9.879112 10.750238 12.119076 23 H 11.221972 9.864045 8.942684 9.612671 10.998334 24 H 8.945393 7.627320 6.611140 7.204009 8.583580 25 H 6.174143 4.808464 4.174520 5.216024 6.493488 26 H 7.079937 5.843337 4.668344 5.094697 6.471729 27 H 5.154107 4.148705 2.773732 2.783462 4.130182 28 H 4.005926 2.614759 2.160485 3.456477 4.595853 29 H 2.150727 1.087746 2.156324 3.398507 3.868605 30 H 1.086908 2.150548 3.421781 3.876177 3.400842 6 7 8 9 10 6 C 0.000000 7 H 1.086561 0.000000 8 H 2.157807 2.488877 0.000000 9 H 3.399395 4.293577 2.457657 0.000000 10 C 4.288270 5.374770 4.674445 2.770533 0.000000 11 C 5.242472 6.312603 5.121482 2.795779 1.352779 12 C 6.661367 7.739203 6.556967 4.176416 2.501553 13 C 7.336124 8.420663 7.507910 5.222070 3.070241 14 C 8.794219 9.878964 8.943944 6.613253 4.520518 15 C 9.665194 10.749563 9.613100 7.204940 5.399815 16 C 11.032853 12.118523 10.998687 8.584377 6.754287 17 C 11.609666 12.693645 11.745778 9.377390 7.336275 18 C 10.913196 11.983877 11.223505 8.947742 6.729064 19 C 9.525017 10.594317 9.865809 7.630057 5.363850 20 H 9.102297 10.146591 9.609438 7.510533 5.139438 21 H 11.540046 12.593612 11.963696 9.754746 7.462723 22 H 12.693709 13.777402 12.825871 10.448842 8.420865 23 H 11.744931 12.825112 11.589904 9.158529 7.506606 24 H 9.375946 10.447548 9.158257 6.738436 5.219760 25 H 6.910439 7.979421 7.331569 5.224782 2.813566 26 H 7.355160 8.412107 7.004116 4.573958 3.397785 27 H 5.152982 6.168129 4.600605 2.170650 2.107588 28 H 4.823263 5.888284 5.557199 3.830122 1.089773 29 H 3.399873 4.298751 4.955585 4.304154 2.661301 30 H 2.157146 2.490590 4.301942 4.961996 4.622675 11 12 13 14 15 11 C 0.000000 12 C 1.455352 0.000000 13 C 2.501693 1.352746 0.000000 14 C 3.879745 2.523226 1.463789 0.000000 15 C 4.515880 3.065092 2.530437 1.409671 0.000000 16 C 5.903347 4.450939 3.797773 2.436963 1.391026 17 C 6.660820 5.241635 4.288201 2.825282 2.421663 18 C 6.259547 4.952942 3.764373 2.442253 2.789433 19 C 4.967653 3.751464 2.472697 1.408169 2.411995 20 H 4.993080 4.006909 2.661640 2.156313 3.398596 21 H 7.117154 5.882267 4.622873 3.421749 3.876311 22 H 7.738586 6.311701 5.374706 3.911843 3.405715 23 H 6.555812 5.120588 4.674260 3.417033 2.146746 24 H 4.174932 2.794884 2.770106 2.165396 1.086111 25 H 2.727643 2.097757 1.089752 2.160743 3.456387 26 H 2.157238 1.089319 2.107195 2.772557 2.781946 27 H 1.089339 2.157054 3.397698 4.667802 5.093547 28 H 2.097695 2.727206 2.813176 4.174413 5.214506 29 H 4.006971 4.992271 5.137213 6.452079 7.517836 30 H 5.882755 7.116907 7.461018 8.837715 9.863343 16 17 18 19 20 16 C 0.000000 17 C 1.398580 0.000000 18 C 2.412571 1.395584 0.000000 19 C 2.780857 2.416238 1.393175 0.000000 20 H 3.868602 3.399828 2.150711 1.087747 0.000000 21 H 3.400917 2.157184 1.086902 2.150538 2.471272 22 H 2.160471 1.086564 2.158794 3.402713 4.298737 23 H 1.087011 2.157784 3.399159 3.867840 4.955586 24 H 2.142591 3.399568 3.875321 3.402284 4.304214 25 H 4.595965 4.823758 4.006807 2.615697 2.339967 26 H 4.128226 5.150779 5.152132 4.147162 4.635374 27 H 6.470224 7.353684 7.078901 5.842737 5.945664 28 H 6.492562 6.910944 6.175927 4.810275 4.464472 29 H 8.765539 9.101242 8.256483 6.914404 6.379112 30 H 11.154247 11.539082 10.691827 9.334352 8.763138 21 22 23 24 25 21 H 0.000000 22 H 2.490663 0.000000 23 H 4.301966 2.488763 0.000000 24 H 4.962192 4.293729 2.457919 0.000000 25 H 4.670644 5.888840 5.557205 3.829530 0.000000 26 H 6.169088 6.165778 4.598847 2.169736 3.062437 27 H 7.980014 8.410443 7.002514 4.572683 3.745997 28 H 6.821792 7.980086 7.330016 5.221740 2.278992 29 H 8.763457 10.145806 9.607146 7.507103 4.461211 30 H 11.180488 12.592863 11.961856 9.752044 6.819104 26 27 28 29 30 26 H 0.000000 27 H 2.407707 0.000000 28 H 3.745738 3.062675 0.000000 29 H 5.945921 4.636676 2.338628 0.000000 30 H 7.981024 6.171130 4.669568 2.471286 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3035587 0.1532393 0.1457655 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.3575137859 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000669 -0.001871 -0.000032 Rot= 1.000000 0.000097 0.000000 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111230898 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004287 -0.000021322 0.000007118 2 6 0.000029468 -0.000005661 -0.000035501 3 6 -0.000034384 0.000162444 0.000137441 4 6 -0.000012316 -0.000012894 -0.000024151 5 6 -0.000001247 -0.000004976 0.000016307 6 6 0.000003966 0.000011945 0.000005231 7 1 -0.000000357 0.000001405 0.000000640 8 1 0.000011531 0.000004310 0.000005768 9 1 0.000014793 0.000019246 -0.000014285 10 6 -0.000084576 0.000137206 -0.000303054 11 6 0.000162018 -0.001843429 0.000217901 12 6 0.000161989 0.001842771 -0.000195569 13 6 -0.000119814 -0.000139740 0.000298848 14 6 -0.000007733 -0.000171638 -0.000151111 15 6 -0.000021274 0.000018853 0.000027206 16 6 0.000010970 0.000006541 -0.000016464 17 6 0.000000945 -0.000002668 0.000002251 18 6 0.000011634 0.000015804 -0.000011368 19 6 0.000015864 0.000003736 0.000039946 20 1 -0.000011923 -0.000002062 0.000005719 21 1 -0.000011013 0.000003779 -0.000002354 22 1 -0.000000339 -0.000001245 -0.000000725 23 1 0.000011554 -0.000004458 -0.000005252 24 1 0.000003771 -0.000018341 0.000013695 25 1 -0.000026325 -0.000075292 0.000179748 26 1 -0.000026903 -0.000625889 0.000014314 27 1 -0.000034741 0.000619590 -0.000012682 28 1 -0.000022872 0.000083070 -0.000195323 29 1 -0.000014861 0.000002289 -0.000005273 30 1 -0.000012111 -0.000003375 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843429 RMS 0.000300834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708943 RMS 0.000144040 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00224 0.01404 0.01729 0.01793 Eigenvalues --- 0.01952 0.02018 0.02047 0.02082 0.02138 Eigenvalues --- 0.02148 0.02161 0.02179 0.02235 0.02285 Eigenvalues --- 0.02394 0.02450 0.02494 0.02570 0.02587 Eigenvalues --- 0.02622 0.02677 0.02724 0.02769 0.02819 Eigenvalues --- 0.02876 0.11787 0.11944 0.12189 0.12516 Eigenvalues --- 0.13114 0.13558 0.14007 0.14196 0.14675 Eigenvalues --- 0.15452 0.15556 0.15803 0.15905 0.15985 Eigenvalues --- 0.17237 0.18624 0.19281 0.20665 0.20819 Eigenvalues --- 0.21842 0.22145 0.22268 0.22417 0.23041 Eigenvalues --- 0.23821 0.24739 0.32496 0.32966 0.33616 Eigenvalues --- 0.34824 0.34931 0.35069 0.35088 0.35118 Eigenvalues --- 0.35149 0.35187 0.35204 0.35210 0.35225 Eigenvalues --- 0.35272 0.35325 0.35421 0.35594 0.36853 Eigenvalues --- 0.37886 0.41834 0.41978 0.42331 0.42813 Eigenvalues --- 0.44738 0.45603 0.46600 0.47775 0.48584 Eigenvalues --- 0.48789 0.58607 0.591041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.48583155D-05 EMin= 2.10075954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02205116 RMS(Int)= 0.00010076 Iteration 2 RMS(Cart)= 0.00026571 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001249 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 -0.00002 0.00000 -0.00007 -0.00007 2.63267 R2 2.63726 -0.00002 0.00000 -0.00008 -0.00008 2.63719 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R4 2.66109 0.00003 0.00000 0.00019 0.00019 2.66128 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66382 0.00001 0.00000 0.00015 0.00015 2.66397 R7 2.76609 -0.00010 0.00000 -0.00053 -0.00053 2.76556 R8 2.62868 -0.00002 0.00000 -0.00011 -0.00011 2.62857 R9 2.05235 -0.00003 0.00000 -0.00009 -0.00009 2.05225 R10 2.64289 -0.00001 0.00000 0.00003 0.00003 2.64292 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R12 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05329 R13 2.55638 0.00018 0.00000 0.00043 0.00043 2.55681 R14 2.05937 -0.00009 0.00000 -0.00011 -0.00011 2.05927 R15 2.75022 0.00022 0.00000 -0.00054 -0.00054 2.74968 R16 2.05855 -0.00007 0.00000 -0.00028 -0.00028 2.05827 R17 2.55632 0.00017 0.00000 0.00042 0.00042 2.55674 R18 2.05851 -0.00008 0.00000 -0.00031 -0.00031 2.05820 R19 2.76616 -0.00011 0.00000 -0.00054 -0.00054 2.76562 R20 2.05933 -0.00008 0.00000 -0.00009 -0.00009 2.05924 R21 2.66389 0.00002 0.00000 0.00023 0.00023 2.66412 R22 2.66105 0.00002 0.00000 0.00016 0.00016 2.66121 R23 2.62866 -0.00002 0.00000 -0.00011 -0.00011 2.62855 R24 2.05245 -0.00002 0.00000 -0.00001 -0.00001 2.05244 R25 2.64293 -0.00001 0.00000 0.00002 0.00002 2.64295 R26 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R27 2.63727 -0.00001 0.00000 -0.00004 -0.00004 2.63724 R28 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 R29 2.63272 -0.00002 0.00000 -0.00008 -0.00008 2.63264 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 A1 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A2 2.08992 0.00000 0.00000 -0.00001 -0.00001 2.08991 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 2.11778 0.00001 0.00000 0.00018 0.00018 2.11795 A5 2.08908 0.00000 0.00000 -0.00006 -0.00006 2.08902 A6 2.07632 -0.00001 0.00000 -0.00012 -0.00012 2.07620 A7 2.05474 -0.00002 0.00000 -0.00028 -0.00028 2.05446 A8 2.07389 -0.00001 0.00000 -0.00035 -0.00035 2.07354 A9 2.15456 0.00003 0.00000 0.00063 0.00063 2.15518 A10 2.11104 0.00000 0.00000 0.00007 0.00007 2.11111 A11 2.09110 0.00000 0.00000 0.00015 0.00015 2.09125 A12 2.08096 0.00000 0.00000 -0.00021 -0.00021 2.08075 A13 2.10269 0.00001 0.00000 0.00012 0.00012 2.10281 A14 2.08670 0.00000 0.00000 -0.00005 -0.00005 2.08665 A15 2.09377 -0.00001 0.00000 -0.00007 -0.00007 2.09370 A16 2.08400 0.00000 0.00000 -0.00010 -0.00010 2.08391 A17 2.10038 0.00000 0.00000 0.00006 0.00006 2.10044 A18 2.09878 0.00000 0.00000 0.00004 0.00004 2.09882 A19 2.22051 -0.00002 0.00000 -0.00005 -0.00005 2.22046 A20 2.00341 -0.00016 0.00000 -0.00163 -0.00163 2.00178 A21 2.05891 0.00018 0.00000 0.00168 0.00168 2.06059 A22 2.19764 0.00071 0.00000 0.00478 0.00472 2.20236 A23 2.07554 -0.00039 0.00000 -0.00243 -0.00249 2.07305 A24 2.00997 -0.00033 0.00000 -0.00252 -0.00258 2.00739 A25 2.19790 0.00071 0.00000 0.00498 0.00492 2.20282 A26 2.01027 -0.00032 0.00000 -0.00246 -0.00252 2.00775 A27 2.07498 -0.00039 0.00000 -0.00270 -0.00276 2.07222 A28 2.21996 -0.00004 0.00000 -0.00043 -0.00043 2.21954 A29 2.05909 0.00018 0.00000 0.00179 0.00179 2.06088 A30 2.00377 -0.00014 0.00000 -0.00136 -0.00136 2.00240 A31 2.15416 0.00002 0.00000 0.00042 0.00042 2.15458 A32 2.07416 0.00001 0.00000 -0.00017 -0.00017 2.07399 A33 2.05486 -0.00003 0.00000 -0.00025 -0.00025 2.05461 A34 2.11090 0.00000 0.00000 0.00003 0.00003 2.11093 A35 2.09103 0.00001 0.00000 0.00015 0.00015 2.09118 A36 2.08118 -0.00001 0.00000 -0.00018 -0.00018 2.08100 A37 2.10273 0.00001 0.00000 0.00014 0.00014 2.10287 A38 2.08674 -0.00001 0.00000 -0.00008 -0.00008 2.08666 A39 2.09369 -0.00001 0.00000 -0.00006 -0.00006 2.09363 A40 2.08407 0.00000 0.00000 -0.00011 -0.00011 2.08396 A41 2.09871 0.00000 0.00000 0.00004 0.00004 2.09875 A42 2.10039 0.00000 0.00000 0.00007 0.00007 2.10046 A43 2.09598 0.00000 0.00000 0.00002 0.00002 2.09600 A44 2.09728 0.00000 0.00000 -0.00001 -0.00001 2.09727 A45 2.08993 0.00000 0.00000 -0.00001 -0.00001 2.08992 A46 2.11777 0.00001 0.00000 0.00017 0.00017 2.11794 A47 2.07633 -0.00001 0.00000 -0.00008 -0.00008 2.07625 A48 2.08907 -0.00001 0.00000 -0.00009 -0.00009 2.08898 D1 -0.00240 0.00001 0.00000 0.00013 0.00013 -0.00226 D2 -3.13903 0.00000 0.00000 0.00013 0.00013 -3.13890 D3 3.13942 0.00000 0.00000 -0.00001 -0.00001 3.13941 D4 0.00279 0.00000 0.00000 -0.00002 -0.00002 0.00277 D5 -0.00403 0.00000 0.00000 -0.00007 -0.00007 -0.00410 D6 -3.13962 0.00000 0.00000 -0.00020 -0.00020 -3.13982 D7 3.13734 0.00000 0.00000 0.00008 0.00008 3.13741 D8 0.00175 0.00000 0.00000 -0.00006 -0.00006 0.00169 D9 0.01067 0.00000 0.00000 -0.00021 -0.00021 0.01046 D10 -3.13338 -0.00001 0.00000 0.00005 0.00005 -3.13333 D11 -3.13585 0.00000 0.00000 -0.00020 -0.00020 -3.13605 D12 0.00328 -0.00001 0.00000 0.00006 0.00006 0.00334 D13 -0.01282 0.00000 0.00000 0.00022 0.00022 -0.01260 D14 3.11526 0.00000 0.00000 0.00080 0.00080 3.11607 D15 3.13135 0.00001 0.00000 -0.00005 -0.00005 3.13130 D16 -0.02375 0.00001 0.00000 0.00053 0.00053 -0.02322 D17 2.98565 -0.00003 0.00000 0.00739 0.00739 2.99303 D18 -0.12647 0.00008 0.00000 0.00772 0.00772 -0.11875 D19 -0.15855 -0.00004 0.00000 0.00766 0.00766 -0.15089 D20 3.01251 0.00007 0.00000 0.00800 0.00800 3.02051 D21 0.00678 0.00000 0.00000 -0.00017 -0.00017 0.00661 D22 3.14055 0.00000 0.00000 0.00018 0.00018 3.14073 D23 -3.12139 0.00000 0.00000 -0.00075 -0.00075 -3.12213 D24 0.01239 0.00000 0.00000 -0.00040 -0.00040 0.01198 D25 0.00186 0.00000 0.00000 0.00009 0.00009 0.00195 D26 3.13745 0.00000 0.00000 0.00022 0.00022 3.13767 D27 -3.13188 0.00000 0.00000 -0.00026 -0.00026 -3.13213 D28 0.00371 0.00000 0.00000 -0.00012 -0.00012 0.00359 D29 3.09949 0.00037 0.00000 0.01466 0.01466 3.11415 D30 -0.05187 -0.00019 0.00000 -0.00737 -0.00736 -0.05924 D31 -0.07240 0.00026 0.00000 0.01427 0.01427 -0.05813 D32 3.05943 -0.00030 0.00000 -0.00776 -0.00776 3.05167 D33 -0.37699 -0.00048 0.00000 0.00000 0.00000 -0.37699 D34 2.77429 0.00005 0.00000 0.02092 0.02092 2.79521 D35 2.77405 0.00005 0.00000 0.02131 0.02131 2.79535 D36 -0.35786 0.00059 0.00000 0.04222 0.04223 -0.31563 D37 3.09964 0.00035 0.00000 0.01317 0.01316 3.11281 D38 -0.07279 0.00025 0.00000 0.01319 0.01319 -0.05960 D39 -0.05196 -0.00020 0.00000 -0.00845 -0.00845 -0.06041 D40 3.05879 -0.00030 0.00000 -0.00843 -0.00843 3.05037 D41 -0.16228 -0.00004 0.00000 0.00445 0.00445 -0.15784 D42 2.98124 -0.00003 0.00000 0.00490 0.00490 2.98614 D43 3.00931 0.00005 0.00000 0.00438 0.00438 3.01369 D44 -0.13035 0.00007 0.00000 0.00483 0.00483 -0.12552 D45 3.13051 0.00002 0.00000 0.00084 0.00084 3.13135 D46 -0.02437 0.00002 0.00000 0.00113 0.00113 -0.02324 D47 -0.01299 0.00000 0.00000 0.00039 0.00039 -0.01260 D48 3.11532 0.00000 0.00000 0.00068 0.00068 3.11600 D49 -3.13244 -0.00002 0.00000 -0.00067 -0.00067 -3.13311 D50 0.00372 -0.00001 0.00000 -0.00051 -0.00051 0.00321 D51 0.01097 0.00000 0.00000 -0.00024 -0.00024 0.01073 D52 -3.13605 0.00000 0.00000 -0.00008 -0.00008 -3.13613 D53 0.00667 0.00000 0.00000 -0.00027 -0.00027 0.00640 D54 3.14047 0.00000 0.00000 -0.00003 -0.00003 3.14044 D55 -3.12172 0.00000 0.00000 -0.00056 -0.00056 -3.12227 D56 0.01209 0.00000 0.00000 -0.00032 -0.00032 0.01177 D57 0.00212 0.00000 0.00000 -0.00001 -0.00001 0.00211 D58 3.13758 0.00000 0.00000 0.00014 0.00014 3.13772 D59 -3.13165 0.00000 0.00000 -0.00025 -0.00025 -3.13190 D60 0.00381 0.00000 0.00000 -0.00010 -0.00010 0.00371 D61 -0.00416 0.00000 0.00000 0.00016 0.00016 -0.00400 D62 3.13721 0.00000 0.00000 0.00013 0.00013 3.13734 D63 -3.13961 0.00000 0.00000 0.00001 0.00001 -3.13960 D64 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00173 D65 -0.00256 0.00000 0.00000 -0.00003 -0.00003 -0.00259 D66 -3.13868 0.00000 0.00000 -0.00019 -0.00019 -3.13887 D67 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D68 0.00314 0.00000 0.00000 -0.00016 -0.00016 0.00298 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.067328 0.001800 NO RMS Displacement 0.021956 0.001200 NO Predicted change in Energy=-3.256755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720476 0.418744 0.145464 2 6 0 2.572488 0.463289 1.530015 3 6 0 1.371999 0.068689 2.151627 4 6 0 0.324804 -0.386977 1.325166 5 6 0 0.471138 -0.429216 -0.057450 6 6 0 1.668683 -0.025860 -0.656777 7 1 0 1.780229 -0.063824 -1.736926 8 1 0 -0.350901 -0.785441 -0.672999 9 1 0 -0.607444 -0.722209 1.770071 10 6 0 1.273704 0.147945 3.609640 11 6 0 0.166380 -0.031017 4.366235 12 6 0 0.100711 0.021677 5.818864 13 6 0 1.136139 -0.150392 6.672561 14 6 0 1.100638 -0.069002 8.133368 15 6 0 -0.017677 0.389402 8.859141 16 6 0 0.000986 0.433856 10.249274 17 6 0 1.137705 0.029881 10.956894 18 6 0 2.258270 -0.417450 10.255587 19 6 0 2.238310 -0.463935 8.863373 20 1 0 3.114452 -0.816114 8.323454 21 1 0 3.149683 -0.730588 10.792847 22 1 0 1.149387 0.069584 12.042665 23 1 0 -0.873582 0.792372 10.786072 24 1 0 -0.904560 0.725012 8.329588 25 1 0 2.109535 -0.404326 6.253665 26 1 0 -0.893881 0.190338 6.229470 27 1 0 -0.786371 -0.205738 3.868163 28 1 0 2.203757 0.406522 4.115233 29 1 0 3.395673 0.813333 2.148881 30 1 0 3.657950 0.731445 -0.306965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393150 0.000000 3 C 2.442461 1.408291 0.000000 4 C 2.789288 2.411845 1.409711 0.000000 5 C 2.412412 2.780698 2.437105 1.390980 0.000000 6 C 1.395540 2.416235 2.825614 2.421676 1.398572 7 H 2.158779 3.402708 3.912167 3.405745 2.160525 8 H 3.399015 3.867661 3.417080 2.146629 1.086989 9 H 3.875070 3.402205 2.165479 1.086005 2.142199 10 C 3.763908 2.472069 1.463471 2.530884 3.797997 11 C 4.953847 3.752045 2.523480 3.065927 4.452015 12 C 6.261653 4.969802 3.881625 4.517802 5.905217 13 C 6.740700 5.374521 4.532380 5.413766 6.768531 14 C 8.165071 6.786306 5.989476 6.859638 8.222866 15 C 9.133812 7.773706 6.857464 7.581612 8.967423 16 C 10.463405 9.090598 8.221005 8.967627 10.353478 17 C 10.933591 9.545287 8.808470 9.674956 11.044043 18 C 10.155168 8.775537 8.166761 9.137376 10.466744 19 C 8.775737 7.399295 6.788352 7.777660 9.094240 20 H 8.280074 6.934077 6.473830 7.546014 8.796384 21 H 10.717834 9.357273 8.858312 9.886101 11.180089 22 H 12.005566 10.615838 9.893543 10.758864 12.129370 23 H 11.237411 9.882221 8.950978 9.609149 10.994660 24 H 8.956259 7.641502 6.616698 7.197901 8.577133 25 H 6.193611 4.824930 4.194571 5.241724 6.520364 26 H 7.080317 5.845947 4.666671 5.086323 6.463165 27 H 5.152324 4.146862 2.771348 2.781077 4.128161 28 H 4.003275 2.611998 2.159097 3.456092 4.594748 29 H 2.150645 1.087731 2.156330 3.398453 3.868427 30 H 1.086890 2.150495 3.421913 3.876155 3.400759 6 7 8 9 10 6 C 0.000000 7 H 1.086556 0.000000 8 H 2.157764 2.488853 0.000000 9 H 3.399301 4.293423 2.457316 0.000000 10 C 4.288186 5.374680 4.674564 2.771264 0.000000 11 C 5.242862 6.313015 5.121583 2.795822 1.353008 12 C 6.662937 7.740675 6.557414 4.177030 2.504501 13 C 7.349715 8.434560 7.521424 5.234641 3.080489 14 C 8.808586 9.893663 8.953901 6.620859 4.532232 15 C 9.673105 10.757068 9.610046 7.199891 5.411398 16 C 11.042396 12.127752 10.995752 8.579252 6.766557 17 C 11.625937 12.710417 11.753090 9.381307 7.349461 18 C 10.935294 12.007245 11.241761 8.961539 6.742229 19 C 9.547233 10.617734 9.886848 7.647219 5.376483 20 H 9.130132 10.176313 9.640839 7.537119 5.151486 21 H 11.566499 12.622012 11.988441 9.773769 7.475933 22 H 12.710413 13.794668 12.832382 10.451774 8.434305 23 H 11.750380 12.829703 11.578990 9.146205 7.518464 24 H 9.377641 10.448208 9.145194 6.723838 5.230272 25 H 6.934825 8.004619 7.360548 5.252204 2.827452 26 H 7.350774 8.407076 6.992214 4.560815 3.400549 27 H 5.151187 6.166409 4.598678 2.168121 2.106142 28 H 4.821342 5.886286 5.556457 3.831014 1.089717 29 H 3.399773 4.298669 4.955391 4.304223 2.660697 30 H 2.157096 2.490597 4.301838 4.961932 4.622217 11 12 13 14 15 11 C 0.000000 12 C 1.455066 0.000000 13 C 2.504759 1.352966 0.000000 14 C 3.881439 2.522896 1.463503 0.000000 15 C 4.516285 3.064723 2.530574 1.409791 0.000000 16 C 5.903694 4.450660 3.797736 2.437039 1.390969 17 C 6.662129 5.241639 4.288125 2.825501 2.421721 18 C 6.261773 4.953020 3.764117 2.442405 2.789446 19 C 4.970368 3.751558 2.472398 1.408253 2.411987 20 H 4.996708 4.007182 2.661271 2.156329 3.398597 21 H 7.119749 5.882401 4.622526 3.421857 3.876308 22 H 7.739767 6.311712 5.374624 3.912056 3.405752 23 H 6.555440 5.120193 4.674266 3.417068 2.146631 24 H 4.174525 2.794456 2.770654 2.165590 1.086104 25 H 2.734520 2.099025 1.089704 2.159536 3.455943 26 H 2.155179 1.089155 2.105566 2.769511 2.778944 27 H 1.089192 2.154963 3.400552 4.665991 5.084776 28 H 2.098892 2.733728 2.826639 4.193853 5.238295 29 H 4.007234 4.995225 5.147615 6.469914 7.540442 30 H 5.883129 7.119234 7.473349 8.855494 9.881535 16 17 18 19 20 16 C 0.000000 17 C 1.398590 0.000000 18 C 2.412487 1.395565 0.000000 19 C 2.780714 2.416199 1.393133 0.000000 20 H 3.868447 3.399742 2.150609 1.087735 0.000000 21 H 3.400837 2.157146 1.086885 2.150482 2.471124 22 H 2.160502 1.086559 2.158812 3.402689 4.298659 23 H 1.086994 2.157742 3.399056 3.867681 4.955415 24 H 2.142424 3.399528 3.875330 3.402375 4.304366 25 H 4.594934 4.822173 4.004706 2.613563 2.337404 26 H 4.125398 5.147973 5.149280 4.144411 4.632975 27 H 6.461238 7.348993 7.079114 5.845296 5.953033 28 H 6.517623 6.934455 6.195632 4.827393 4.475861 29 H 8.791147 9.126517 8.278115 6.932194 6.392147 30 H 11.175693 11.563665 10.716649 9.356250 8.784900 21 22 23 24 25 21 H 0.000000 22 H 2.490683 0.000000 23 H 4.301873 2.488745 0.000000 24 H 4.962187 4.293626 2.457603 0.000000 25 H 4.668247 5.887189 5.556419 3.830095 0.000000 26 H 6.166273 6.163015 4.596246 2.167138 3.061816 27 H 7.982433 8.405084 6.990086 4.559011 3.757170 28 H 6.839468 8.004336 7.356562 5.246319 2.288940 29 H 8.784210 10.172803 9.634732 7.530003 4.470581 30 H 11.207216 12.619203 11.983070 9.767629 6.835893 26 27 28 29 30 26 H 0.000000 27 H 2.396708 0.000000 28 H 3.756607 3.062151 0.000000 29 H 5.953117 4.635076 2.335101 0.000000 30 H 7.983542 6.169440 4.666485 2.471168 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3185616 0.1528292 0.1452950 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0206142651 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000817 -0.001841 0.000061 Rot= 1.000000 0.000080 -0.000007 -0.000034 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111263316 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002878 0.000001031 -0.000000191 2 6 -0.000005786 0.000000715 0.000002652 3 6 0.000002375 0.000004140 -0.000016884 4 6 -0.000000936 -0.000001186 0.000002645 5 6 0.000003375 -0.000002423 -0.000001370 6 6 -0.000002916 -0.000001065 0.000001880 7 1 -0.000001185 0.000000218 -0.000000254 8 1 -0.000000439 -0.000001240 -0.000000465 9 1 -0.000005425 0.000003196 0.000002159 10 6 0.000007211 -0.000017584 0.000028836 11 6 -0.000011469 0.000026731 -0.000020408 12 6 -0.000013474 -0.000027795 0.000019869 13 6 0.000010240 0.000017489 -0.000027798 14 6 -0.000005503 -0.000003459 0.000011619 15 6 0.000004161 -0.000000816 -0.000004274 16 6 0.000001603 0.000002207 0.000003331 17 6 -0.000000020 -0.000000155 -0.000000889 18 6 -0.000002000 -0.000000155 0.000002363 19 6 -0.000000791 0.000000015 -0.000003441 20 1 0.000001211 0.000000345 -0.000000608 21 1 0.000000876 0.000000138 -0.000000374 22 1 0.000000108 0.000000664 -0.000000025 23 1 -0.000000366 -0.000000355 0.000000630 24 1 0.000001179 -0.000001295 0.000001353 25 1 0.000006030 0.000013215 -0.000011843 26 1 0.000000142 -0.000000024 -0.000000984 27 1 0.000004112 0.000000146 -0.000001806 28 1 0.000005027 -0.000012822 0.000014962 29 1 0.000000110 0.000000151 -0.000000701 30 1 -0.000000328 -0.000000027 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028836 RMS 0.000008489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058673 RMS 0.000009809 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-05 DEPred=-3.26D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.1345D+00 1.9240D-01 Trust test= 9.95D-01 RLast= 6.41D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00223 0.01384 0.01728 0.01792 Eigenvalues --- 0.01952 0.02018 0.02047 0.02082 0.02138 Eigenvalues --- 0.02148 0.02161 0.02179 0.02235 0.02287 Eigenvalues --- 0.02394 0.02447 0.02492 0.02570 0.02588 Eigenvalues --- 0.02623 0.02677 0.02724 0.02769 0.02819 Eigenvalues --- 0.02877 0.11799 0.11944 0.12190 0.12515 Eigenvalues --- 0.13115 0.13558 0.14009 0.14206 0.14677 Eigenvalues --- 0.15453 0.15558 0.15803 0.15905 0.15985 Eigenvalues --- 0.17239 0.18742 0.19454 0.20667 0.20819 Eigenvalues --- 0.21846 0.22146 0.22268 0.22421 0.23041 Eigenvalues --- 0.23825 0.24738 0.32501 0.32966 0.33616 Eigenvalues --- 0.34824 0.34935 0.35070 0.35089 0.35118 Eigenvalues --- 0.35151 0.35187 0.35205 0.35211 0.35225 Eigenvalues --- 0.35279 0.35325 0.35421 0.35602 0.36884 Eigenvalues --- 0.37896 0.41834 0.41980 0.42331 0.42813 Eigenvalues --- 0.44738 0.45603 0.46600 0.47775 0.48584 Eigenvalues --- 0.48789 0.58612 0.591321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.08540654D-08 EMin= 2.10083880D-03 Quartic linear search produced a step of 0.00130. Iteration 1 RMS(Cart)= 0.00086010 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 0.00000 0.00000 0.00000 0.00000 2.63268 R2 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66128 0.00000 0.00000 -0.00001 -0.00001 2.66127 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66397 0.00000 0.00000 0.00000 0.00000 2.66397 R7 2.76556 0.00001 0.00000 0.00003 0.00003 2.76559 R8 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R9 2.05225 0.00000 0.00000 0.00001 0.00001 2.05226 R10 2.64292 0.00000 0.00000 0.00000 0.00000 2.64292 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55681 -0.00002 0.00000 -0.00002 -0.00002 2.55680 R14 2.05927 0.00001 0.00000 0.00001 0.00001 2.05928 R15 2.74968 -0.00001 0.00000 0.00004 0.00003 2.74971 R16 2.05827 0.00000 0.00000 -0.00002 -0.00002 2.05825 R17 2.55674 -0.00001 0.00000 -0.00001 -0.00001 2.55672 R18 2.05820 0.00000 0.00000 -0.00001 -0.00001 2.05819 R19 2.76562 0.00001 0.00000 0.00002 0.00002 2.76564 R20 2.05924 0.00001 0.00000 0.00001 0.00001 2.05925 R21 2.66412 0.00000 0.00000 -0.00001 -0.00001 2.66411 R22 2.66121 0.00000 0.00000 0.00000 0.00000 2.66121 R23 2.62855 0.00000 0.00000 0.00001 0.00001 2.62855 R24 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R25 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63264 0.00000 0.00000 0.00001 0.00001 2.63265 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09606 0.00000 0.00000 -0.00001 -0.00001 2.09605 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A3 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A4 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A5 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A6 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A7 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 A8 2.07354 0.00000 0.00000 0.00000 0.00000 2.07353 A9 2.15518 -0.00001 0.00000 -0.00001 -0.00001 2.15517 A10 2.11111 0.00000 0.00000 -0.00001 -0.00001 2.11110 A11 2.09125 0.00000 0.00000 0.00001 0.00001 2.09126 A12 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A13 2.10281 0.00000 0.00000 0.00000 0.00000 2.10282 A14 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A15 2.09370 0.00000 0.00000 -0.00001 -0.00001 2.09369 A16 2.08391 0.00000 0.00000 0.00001 0.00001 2.08391 A17 2.10044 0.00000 0.00000 0.00000 0.00000 2.10045 A18 2.09882 0.00000 0.00000 -0.00001 -0.00001 2.09881 A19 2.22046 -0.00001 0.00000 0.00001 0.00001 2.22047 A20 2.00178 0.00001 0.00000 0.00005 0.00005 2.00183 A21 2.06059 -0.00001 0.00000 -0.00006 -0.00005 2.06053 A22 2.20236 -0.00005 0.00001 -0.00022 -0.00021 2.20214 A23 2.07305 0.00002 0.00000 0.00009 0.00009 2.07314 A24 2.00739 0.00003 0.00000 0.00012 0.00012 2.00750 A25 2.20282 -0.00006 0.00001 -0.00025 -0.00024 2.20258 A26 2.00775 0.00003 0.00000 0.00012 0.00011 2.00787 A27 2.07222 0.00003 0.00000 0.00013 0.00013 2.07234 A28 2.21954 0.00001 0.00000 0.00004 0.00004 2.21957 A29 2.06088 -0.00001 0.00000 -0.00006 -0.00006 2.06082 A30 2.00240 0.00001 0.00000 0.00003 0.00002 2.00243 A31 2.15458 0.00000 0.00000 0.00001 0.00001 2.15459 A32 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A33 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 A34 2.11093 0.00000 0.00000 0.00001 0.00001 2.11093 A35 2.09118 0.00000 0.00000 0.00000 0.00000 2.09119 A36 2.08100 0.00000 0.00000 -0.00001 -0.00001 2.08099 A37 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A38 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A39 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A40 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A43 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A44 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A45 2.08992 0.00000 0.00000 -0.00001 -0.00001 2.08992 A46 2.11794 0.00000 0.00000 0.00000 0.00000 2.11794 A47 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A48 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 D1 -0.00226 0.00000 0.00000 0.00001 0.00001 -0.00226 D2 -3.13890 0.00000 0.00000 -0.00004 -0.00004 -3.13894 D3 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D4 0.00277 0.00000 0.00000 -0.00003 -0.00003 0.00274 D5 -0.00410 0.00000 0.00000 0.00004 0.00004 -0.00406 D6 -3.13982 0.00000 0.00000 -0.00001 -0.00001 -3.13983 D7 3.13741 0.00000 0.00000 0.00004 0.00004 3.13745 D8 0.00169 0.00000 0.00000 -0.00001 -0.00001 0.00168 D9 0.01046 0.00000 0.00000 -0.00009 -0.00009 0.01037 D10 -3.13333 0.00000 0.00000 -0.00008 -0.00008 -3.13341 D11 -3.13605 0.00000 0.00000 -0.00005 -0.00005 -3.13610 D12 0.00334 0.00000 0.00000 -0.00004 -0.00004 0.00330 D13 -0.01260 0.00000 0.00000 0.00013 0.00013 -0.01247 D14 3.11607 0.00000 0.00000 0.00022 0.00022 3.11628 D15 3.13130 0.00000 0.00000 0.00012 0.00012 3.13143 D16 -0.02322 0.00000 0.00000 0.00021 0.00021 -0.02300 D17 2.99303 0.00000 0.00001 0.00068 0.00069 2.99372 D18 -0.11875 0.00000 0.00001 0.00041 0.00042 -0.11833 D19 -0.15089 0.00000 0.00001 0.00068 0.00069 -0.15020 D20 3.02051 0.00000 0.00001 0.00042 0.00043 3.02094 D21 0.00661 0.00000 0.00000 -0.00009 -0.00009 0.00653 D22 3.14073 0.00000 0.00000 -0.00003 -0.00003 3.14069 D23 -3.12213 0.00000 0.00000 -0.00017 -0.00017 -3.12231 D24 0.01198 0.00000 0.00000 -0.00012 -0.00012 0.01186 D25 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D26 3.13767 0.00000 0.00000 0.00005 0.00005 3.13772 D27 -3.13213 0.00000 0.00000 -0.00006 -0.00006 -3.13219 D28 0.00359 0.00000 0.00000 0.00000 -0.00001 0.00358 D29 3.11415 0.00000 0.00002 0.00026 0.00028 3.11443 D30 -0.05924 0.00001 -0.00001 0.00004 0.00003 -0.05920 D31 -0.05813 0.00001 0.00002 0.00053 0.00055 -0.05758 D32 3.05167 0.00002 -0.00001 0.00032 0.00031 3.05197 D33 -0.37699 0.00003 0.00000 0.00000 0.00000 -0.37699 D34 2.79521 0.00002 0.00003 0.00027 0.00030 2.79550 D35 2.79535 0.00002 0.00003 0.00021 0.00024 2.79559 D36 -0.31563 0.00001 0.00005 0.00048 0.00053 -0.31510 D37 3.11281 0.00000 0.00002 0.00034 0.00036 3.11317 D38 -0.05960 0.00001 0.00002 0.00053 0.00055 -0.05905 D39 -0.06041 0.00001 -0.00001 0.00007 0.00006 -0.06035 D40 3.05037 0.00002 -0.00001 0.00025 0.00024 3.05061 D41 -0.15784 0.00000 0.00001 0.00019 0.00020 -0.15764 D42 2.98614 0.00000 0.00001 0.00016 0.00017 2.98631 D43 3.01369 0.00000 0.00001 0.00001 0.00002 3.01371 D44 -0.12552 0.00000 0.00001 -0.00001 -0.00001 -0.12553 D45 3.13135 0.00000 0.00000 0.00001 0.00001 3.13136 D46 -0.02324 0.00000 0.00000 0.00004 0.00004 -0.02320 D47 -0.01260 0.00000 0.00000 0.00004 0.00004 -0.01256 D48 3.11600 0.00000 0.00000 0.00007 0.00007 3.11606 D49 -3.13311 0.00000 0.00000 0.00001 0.00001 -3.13309 D50 0.00321 0.00000 0.00000 0.00002 0.00002 0.00323 D51 0.01073 0.00000 0.00000 -0.00001 -0.00001 0.01072 D52 -3.13613 0.00000 0.00000 -0.00001 -0.00001 -3.13614 D53 0.00640 0.00000 0.00000 -0.00004 -0.00004 0.00636 D54 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D55 -3.12227 0.00000 0.00000 -0.00007 -0.00007 -3.12234 D56 0.01177 0.00000 0.00000 -0.00003 -0.00003 0.01174 D57 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D58 3.13772 0.00000 0.00000 0.00001 0.00001 3.13774 D59 -3.13190 0.00000 0.00000 -0.00003 -0.00003 -3.13194 D60 0.00371 0.00000 0.00000 -0.00003 -0.00003 0.00368 D61 -0.00400 0.00000 0.00000 0.00002 0.00002 -0.00398 D62 3.13734 0.00000 0.00000 0.00001 0.00001 3.13734 D63 -3.13960 0.00000 0.00000 0.00001 0.00001 -3.13959 D64 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D65 -0.00259 0.00000 0.00000 -0.00002 -0.00002 -0.00261 D66 -3.13887 0.00000 0.00000 -0.00002 -0.00002 -3.13889 D67 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D68 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002764 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-4.053101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721024 0.417937 0.146012 2 6 0 2.572701 0.462527 1.530528 3 6 0 1.371817 0.068640 2.151812 4 6 0 0.324511 -0.386259 1.325069 5 6 0 0.471196 -0.428588 -0.057508 6 6 0 1.669161 -0.025996 -0.656509 7 1 0 1.780951 -0.063989 -1.736632 8 1 0 -0.350919 -0.784238 -0.673289 9 1 0 -0.608139 -0.720747 1.769707 10 6 0 1.273232 0.147810 3.609826 11 6 0 0.165781 -0.031234 4.366199 12 6 0 0.100080 0.021759 5.818834 13 6 0 1.135727 -0.149981 6.672322 14 6 0 1.100508 -0.068774 8.133156 15 6 0 -0.017910 0.388875 8.859239 16 6 0 0.001047 0.433199 10.249375 17 6 0 1.138159 0.029800 10.956691 18 6 0 2.258817 -0.416811 10.255074 19 6 0 2.238572 -0.463136 8.862855 20 1 0 3.114801 -0.814735 8.322698 21 1 0 3.150534 -0.729503 10.792088 22 1 0 1.150063 0.069387 12.042463 23 1 0 -0.873616 0.791127 10.786414 24 1 0 -0.905132 0.723975 8.329937 25 1 0 2.109171 -0.403301 6.253152 26 1 0 -0.894541 0.190033 6.229508 27 1 0 -0.786899 -0.205999 3.868034 28 1 0 2.203217 0.406139 4.115685 29 1 0 3.395955 0.812010 2.149619 30 1 0 3.658809 0.730072 -0.306161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393152 0.000000 3 C 2.442457 1.408283 0.000000 4 C 2.789298 2.411848 1.409713 0.000000 5 C 2.412416 2.780695 2.437098 1.390980 0.000000 6 C 1.395540 2.416230 2.825604 2.421678 1.398572 7 H 2.158781 3.402707 3.912157 3.405743 2.160520 8 H 3.399016 3.867659 3.417078 2.146632 1.086990 9 H 3.875088 3.402217 2.165494 1.086011 2.142203 10 C 3.763918 2.472073 1.463486 2.530893 3.798004 11 C 4.953887 3.752079 2.523491 3.065895 4.452006 12 C 6.261566 4.969678 3.881567 4.517828 5.905246 13 C 6.740060 5.373835 4.531947 5.413595 6.768296 14 C 8.164400 6.785598 5.989071 6.859520 8.222681 15 C 9.133615 7.773461 6.857367 7.581676 8.967489 16 C 10.463099 9.090245 8.220854 8.967685 10.353528 17 C 10.932835 9.544512 8.808064 9.674878 11.043891 18 C 10.153993 8.774364 8.166106 9.137147 10.466378 19 C 8.774531 7.398075 6.787647 7.777388 9.093827 20 H 8.278450 6.932449 6.472880 7.545603 8.795772 21 H 10.716344 9.355818 8.857496 9.885782 11.179586 22 H 12.004788 10.615047 9.893136 10.758795 12.129226 23 H 11.237386 9.882131 8.950995 9.609308 10.994856 24 H 8.956522 7.641704 6.616887 7.198112 8.577407 25 H 6.192411 4.823660 4.193735 5.241308 6.519818 26 H 7.080478 5.846062 4.666768 5.086426 6.463320 27 H 5.152501 4.147020 2.771444 2.781078 4.128223 28 H 4.003319 2.612037 2.159150 3.456150 4.594802 29 H 2.150643 1.087731 2.156325 3.398456 3.868424 30 H 1.086890 2.150497 3.421908 3.876165 3.400764 6 7 8 9 10 6 C 0.000000 7 H 1.086557 0.000000 8 H 2.157762 2.488840 0.000000 9 H 3.399308 4.293424 2.457320 0.000000 10 C 4.288191 5.374686 4.674576 2.771279 0.000000 11 C 5.242879 6.313033 5.121566 2.795739 1.352998 12 C 6.662909 7.740655 6.557491 4.177119 2.504374 13 C 7.349264 8.434109 7.521329 5.234737 3.080011 14 C 8.808144 9.893217 8.953882 6.621029 4.531805 15 C 9.673045 10.757019 9.610213 7.200077 5.411238 16 C 11.042272 12.127638 10.995937 8.579480 6.766351 17 C 11.625467 12.709933 11.753146 9.381554 7.349054 18 C 10.934490 12.006408 11.241656 8.961767 6.741624 19 C 9.546393 10.616866 9.886689 7.647410 5.375821 20 H 9.128972 10.175111 9.640536 7.537294 5.150634 21 H 11.565456 12.620915 11.988247 9.774000 7.475214 22 H 12.709935 13.794174 12.832458 10.452038 8.433901 23 H 11.750484 12.829833 11.579282 9.146434 7.518392 24 H 9.377934 10.448527 9.145487 6.723990 5.230361 25 H 6.933930 8.003718 7.360214 5.252221 2.826604 26 H 7.350950 8.407269 6.992377 4.560853 3.400553 27 H 5.151322 6.166546 4.598701 2.167925 2.106179 28 H 4.821389 5.886335 5.556517 3.831084 1.089724 29 H 3.399768 4.298669 4.955389 4.304235 2.660699 30 H 2.157100 2.490609 4.301841 4.961950 4.622225 11 12 13 14 15 11 C 0.000000 12 C 1.455085 0.000000 13 C 2.504615 1.352960 0.000000 14 C 3.881377 2.522923 1.463514 0.000000 15 C 4.516375 3.064761 2.530584 1.409786 0.000000 16 C 5.903778 4.450706 3.797750 2.437042 1.390971 17 C 6.662118 5.241683 4.288140 2.825506 2.421721 18 C 6.261654 4.953050 3.764126 2.442405 2.789438 19 C 4.970202 3.751577 2.472401 1.408251 2.411979 20 H 4.996446 4.007193 2.661273 2.156331 3.398593 21 H 7.119577 5.882425 4.622529 3.421855 3.876301 22 H 7.739764 6.311758 5.374639 3.912061 3.405752 23 H 6.555591 5.120240 4.674280 3.417070 2.146635 24 H 4.174735 2.794494 2.770666 2.165587 1.086102 25 H 2.734189 2.098989 1.089710 2.159566 3.455967 26 H 2.155264 1.089147 2.105630 2.769670 2.779120 27 H 1.089179 2.155047 3.400538 4.666090 5.085012 28 H 2.098856 2.733431 2.825809 4.193040 5.237844 29 H 4.007282 4.995040 5.146737 6.468971 7.540061 30 H 5.883178 7.119116 7.472594 8.854667 9.881257 16 17 18 19 20 16 C 0.000000 17 C 1.398588 0.000000 18 C 2.412482 1.395565 0.000000 19 C 2.780714 2.416204 1.393136 0.000000 20 H 3.868448 3.399746 2.150612 1.087736 0.000000 21 H 3.400835 2.157148 1.086886 2.150481 2.471120 22 H 2.160500 1.086559 2.158815 3.402695 4.298665 23 H 1.086995 2.157742 3.399054 3.867682 4.955417 24 H 2.142418 3.399523 3.875322 3.402368 4.304364 25 H 4.594966 4.822211 4.004741 2.613594 2.337432 26 H 4.125595 5.148184 5.149476 4.144579 4.633122 27 H 6.461497 7.349184 7.079202 5.845325 5.952970 28 H 6.517088 6.933638 6.194548 4.826232 4.474425 29 H 8.790617 9.125460 8.276562 6.930590 6.390012 30 H 11.175272 11.562694 10.715176 9.354767 8.782914 21 22 23 24 25 21 H 0.000000 22 H 2.490691 0.000000 23 H 4.301875 2.488743 0.000000 24 H 4.962179 4.293619 2.457597 0.000000 25 H 4.668275 5.887226 5.556450 3.830119 0.000000 26 H 6.166467 6.163230 4.596427 2.167257 3.061844 27 H 7.982479 8.405293 6.990405 4.559321 3.756985 28 H 6.838235 8.003520 7.356204 5.246215 2.287532 29 H 8.782299 10.171720 9.634516 7.530168 4.468980 30 H 11.205349 12.618194 11.982980 9.767895 6.834508 26 27 28 29 30 26 H 0.000000 27 H 2.396871 0.000000 28 H 3.756468 3.062162 0.000000 29 H 5.953210 4.635252 2.335117 0.000000 30 H 7.983709 6.169639 4.666519 2.471166 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3181635 0.1528473 0.1453035 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0318769202 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000030 -0.000035 0.000000 Rot= 1.000000 0.000004 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111263357 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000090 0.000000362 0.000000011 2 6 -0.000000850 -0.000000467 -0.000000033 3 6 0.000000060 0.000000237 -0.000000928 4 6 -0.000000559 -0.000000740 -0.000000170 5 6 0.000000097 0.000000031 0.000000365 6 6 -0.000000814 -0.000000140 0.000000056 7 1 -0.000000272 -0.000000406 0.000000055 8 1 -0.000000368 -0.000000309 0.000000160 9 1 -0.000000157 0.000000306 0.000000094 10 6 0.000005399 -0.000032799 0.000002781 11 6 -0.000005642 0.000070339 -0.000003971 12 6 -0.000003878 -0.000070144 0.000004635 13 6 0.000004934 0.000033305 -0.000002670 14 6 -0.000000719 -0.000000401 0.000001818 15 6 0.000000700 -0.000000421 -0.000000485 16 6 -0.000000207 0.000000371 0.000000685 17 6 0.000001087 0.000000033 -0.000000672 18 6 0.000000050 0.000000219 -0.000000224 19 6 0.000000746 0.000000099 0.000000001 20 1 0.000000256 0.000000283 -0.000000121 21 1 0.000000378 0.000000284 0.000000010 22 1 0.000000433 0.000000254 0.000000030 23 1 0.000000402 -0.000000026 -0.000000087 24 1 0.000000242 0.000000267 -0.000000245 25 1 -0.000000046 0.000000804 0.000000211 26 1 -0.000000155 0.000000854 0.000000400 27 1 -0.000000327 -0.000001159 -0.000000716 28 1 -0.000000138 -0.000001101 -0.000000427 29 1 -0.000000205 0.000000200 -0.000000146 30 1 -0.000000536 -0.000000135 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070339 RMS 0.000011654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034530 RMS 0.000004078 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.09D-08 DEPred=-4.05D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.78D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00223 0.01392 0.01724 0.01791 Eigenvalues --- 0.01950 0.02018 0.02047 0.02082 0.02138 Eigenvalues --- 0.02146 0.02160 0.02180 0.02232 0.02254 Eigenvalues --- 0.02393 0.02438 0.02488 0.02569 0.02579 Eigenvalues --- 0.02618 0.02677 0.02723 0.02769 0.02815 Eigenvalues --- 0.02876 0.11804 0.11945 0.12190 0.12512 Eigenvalues --- 0.13114 0.13552 0.14010 0.14225 0.14676 Eigenvalues --- 0.15455 0.15558 0.15802 0.15905 0.15985 Eigenvalues --- 0.17248 0.18798 0.19584 0.20666 0.20838 Eigenvalues --- 0.21860 0.22148 0.22271 0.22440 0.23047 Eigenvalues --- 0.23823 0.24740 0.32535 0.32983 0.33620 Eigenvalues --- 0.34824 0.34946 0.35070 0.35087 0.35118 Eigenvalues --- 0.35149 0.35187 0.35204 0.35210 0.35224 Eigenvalues --- 0.35267 0.35325 0.35425 0.35649 0.36963 Eigenvalues --- 0.37933 0.41835 0.41983 0.42331 0.42814 Eigenvalues --- 0.44738 0.45603 0.46604 0.47775 0.48584 Eigenvalues --- 0.48787 0.58587 0.590761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.33275958D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01092 -0.01092 Iteration 1 RMS(Cart)= 0.00006220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00000 0.00000 0.00000 0.00000 2.63268 R2 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66127 0.00000 0.00000 0.00000 0.00000 2.66127 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66397 0.00000 0.00000 0.00000 0.00000 2.66397 R7 2.76559 0.00000 0.00000 0.00000 0.00000 2.76559 R8 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R9 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R10 2.64292 0.00000 0.00000 0.00000 0.00000 2.64292 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55680 0.00000 0.00000 0.00000 0.00000 2.55679 R14 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R15 2.74971 0.00000 0.00000 0.00001 0.00001 2.74972 R16 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R17 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R18 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R19 2.76564 0.00000 0.00000 0.00000 0.00000 2.76564 R20 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R21 2.66411 0.00000 0.00000 0.00000 0.00000 2.66411 R22 2.66121 0.00000 0.00000 0.00000 0.00000 2.66121 R23 2.62855 0.00000 0.00000 0.00000 0.00000 2.62855 R24 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R25 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63724 0.00000 0.00000 0.00000 0.00000 2.63723 R28 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R29 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08992 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A5 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A6 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A7 2.05447 0.00000 0.00000 0.00000 0.00000 2.05448 A8 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A9 2.15517 0.00000 0.00000 0.00000 0.00000 2.15517 A10 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A11 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A12 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A13 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A14 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A15 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A16 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 A17 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A18 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A19 2.22047 0.00000 0.00000 0.00000 0.00000 2.22047 A20 2.00183 0.00000 0.00000 0.00000 0.00000 2.00182 A21 2.06053 0.00000 0.00000 0.00001 0.00000 2.06054 A22 2.20214 0.00000 0.00000 0.00001 0.00001 2.20215 A23 2.07314 0.00000 0.00000 -0.00001 -0.00001 2.07313 A24 2.00750 0.00000 0.00000 0.00000 0.00000 2.00750 A25 2.20258 0.00000 0.00000 0.00001 0.00001 2.20258 A26 2.00787 0.00000 0.00000 -0.00001 0.00000 2.00786 A27 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 A28 2.21957 0.00000 0.00000 0.00000 0.00000 2.21957 A29 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 A30 2.00243 0.00000 0.00000 -0.00001 0.00000 2.00242 A31 2.15459 0.00000 0.00000 0.00000 0.00000 2.15459 A32 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A33 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 A34 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A35 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A36 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A37 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A38 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A39 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A40 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A43 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A44 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A45 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A46 2.11794 0.00000 0.00000 0.00000 0.00000 2.11794 A47 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A48 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 D1 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D2 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D3 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D4 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D5 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D6 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D7 3.13745 0.00000 0.00000 0.00000 0.00000 3.13745 D8 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D9 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D10 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13342 D11 -3.13610 0.00000 0.00000 -0.00001 -0.00001 -3.13610 D12 0.00330 0.00000 0.00000 -0.00001 -0.00001 0.00329 D13 -0.01247 0.00000 0.00000 0.00001 0.00001 -0.01246 D14 3.11628 0.00000 0.00000 0.00001 0.00001 3.11629 D15 3.13143 0.00000 0.00000 0.00001 0.00001 3.13143 D16 -0.02300 0.00000 0.00000 0.00001 0.00001 -0.02299 D17 2.99372 0.00000 0.00001 -0.00002 -0.00001 2.99371 D18 -0.11833 0.00000 0.00000 -0.00003 -0.00002 -0.11835 D19 -0.15020 0.00000 0.00001 -0.00002 -0.00001 -0.15021 D20 3.02094 0.00000 0.00000 -0.00003 -0.00002 3.02091 D21 0.00653 0.00000 0.00000 0.00000 0.00000 0.00652 D22 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D23 -3.12231 0.00000 0.00000 -0.00001 -0.00001 -3.12231 D24 0.01186 0.00000 0.00000 -0.00001 -0.00001 0.01185 D25 0.00195 0.00000 0.00000 0.00000 0.00000 0.00194 D26 3.13772 0.00000 0.00000 -0.00001 -0.00001 3.13772 D27 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D28 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D29 3.11443 -0.00001 0.00000 0.00001 0.00001 3.11444 D30 -0.05920 0.00001 0.00000 0.00002 0.00002 -0.05918 D31 -0.05758 -0.00001 0.00001 0.00002 0.00003 -0.05756 D32 3.05197 0.00001 0.00000 0.00003 0.00004 3.05201 D33 -0.37699 0.00003 0.00000 0.00000 0.00000 -0.37699 D34 2.79550 0.00002 0.00000 -0.00001 0.00000 2.79550 D35 2.79559 0.00002 0.00000 -0.00001 -0.00001 2.79558 D36 -0.31510 0.00000 0.00001 -0.00002 -0.00001 -0.31512 D37 3.11317 -0.00001 0.00000 0.00002 0.00003 3.11320 D38 -0.05905 -0.00001 0.00001 0.00003 0.00004 -0.05902 D39 -0.06035 0.00001 0.00000 0.00003 0.00003 -0.06032 D40 3.05061 0.00001 0.00000 0.00004 0.00004 3.05065 D41 -0.15764 0.00000 0.00000 0.00008 0.00008 -0.15756 D42 2.98631 0.00000 0.00000 0.00008 0.00008 2.98639 D43 3.01371 0.00000 0.00000 0.00007 0.00007 3.01378 D44 -0.12553 0.00000 0.00000 0.00007 0.00007 -0.12546 D45 3.13136 0.00000 0.00000 0.00001 0.00001 3.13137 D46 -0.02320 0.00000 0.00000 0.00001 0.00001 -0.02319 D47 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D48 3.11606 0.00000 0.00000 0.00000 0.00000 3.11607 D49 -3.13309 0.00000 0.00000 -0.00001 -0.00001 -3.13310 D50 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D51 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D52 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D53 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D54 3.14044 0.00000 0.00000 0.00000 0.00000 3.14045 D55 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D56 0.01174 0.00000 0.00000 0.00000 0.00000 0.01174 D57 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D58 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D59 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D60 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D61 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D62 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D63 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D64 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D65 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D66 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13890 D67 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D68 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.722814D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4635 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.353 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0892 -DE/DX = 0.0 ! ! R17 R(12,13) 1.353 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0891 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4635 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.391 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0948 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7432 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.162 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3499 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6918 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9577 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7127 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8048 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.4823 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.957 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8206 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2184 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4826 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5562 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9598 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3993 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3468 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2531 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2234 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.6963 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.0599 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.1735 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.7822 -DE/DX = 0.0 ! ! A24 A(12,11,27) 115.0214 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.1983 -DE/DX = 0.0 ! ! A26 A(11,12,26) 115.0423 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.7366 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.1721 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.0764 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.7307 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4488 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8308 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7203 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9476 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8161 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2322 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4856 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5569 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9561 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.4018 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2497 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3476 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0919 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1647 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7434 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.349 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9605 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1294 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8479 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8753 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1568 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2327 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.899 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7626 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0963 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5944 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5313 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.6851 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1892 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7145 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.5499 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4175 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.318 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 171.5276 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.7796 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -8.6058 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.087 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3739 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9484 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.8949 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.6796 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1116 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7782 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4613 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.2054 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.4436 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) -3.392 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) -3.2993 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) 174.8651 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) -21.6 -DE/DX = 0.0 ! ! D34 D(10,11,12,26) 160.1705 -DE/DX = 0.0 ! ! D35 D(27,11,12,13) 160.1754 -DE/DX = 0.0 ! ! D36 D(27,11,12,26) -18.054 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.3714 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) -3.3835 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) -3.458 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) 174.7871 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) -9.032 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 171.103 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.6727 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -7.1923 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.4138 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.329 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.7198 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.5374 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5129 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1852 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.6143 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6875 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3644 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9342 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.897 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6728 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1213 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7791 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4468 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.211 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2279 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7564 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8854 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.099 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1493 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8453 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8663 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01300101 RMS(Int)= 0.00369493 Iteration 2 RMS(Cart)= 0.00015575 RMS(Int)= 0.00369459 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00369459 Iteration 1 RMS(Cart)= 0.00658534 RMS(Int)= 0.00187791 Iteration 2 RMS(Cart)= 0.00334251 RMS(Int)= 0.00209943 Iteration 3 RMS(Cart)= 0.00169787 RMS(Int)= 0.00235188 Iteration 4 RMS(Cart)= 0.00086275 RMS(Int)= 0.00250544 Iteration 5 RMS(Cart)= 0.00043847 RMS(Int)= 0.00258872 Iteration 6 RMS(Cart)= 0.00022286 RMS(Int)= 0.00263227 Iteration 7 RMS(Cart)= 0.00011328 RMS(Int)= 0.00265469 Iteration 8 RMS(Cart)= 0.00005758 RMS(Int)= 0.00266616 Iteration 9 RMS(Cart)= 0.00002927 RMS(Int)= 0.00267202 Iteration 10 RMS(Cart)= 0.00001488 RMS(Int)= 0.00267499 Iteration 11 RMS(Cart)= 0.00000756 RMS(Int)= 0.00267651 Iteration 12 RMS(Cart)= 0.00000384 RMS(Int)= 0.00267728 Iteration 13 RMS(Cart)= 0.00000195 RMS(Int)= 0.00267767 Iteration 14 RMS(Cart)= 0.00000099 RMS(Int)= 0.00267787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732549 0.392307 0.154103 2 6 0 2.581408 0.434092 1.538402 3 6 0 1.370502 0.063743 2.154734 4 6 0 0.315804 -0.364644 1.323199 5 6 0 0.465353 -0.404144 -0.059155 6 6 0 1.673470 -0.025129 -0.653174 7 1 0 1.787392 -0.060855 -1.733151 8 1 0 -0.362623 -0.739132 -0.678692 9 1 0 -0.625151 -0.680670 1.763865 10 6 0 1.269642 0.138694 3.612818 11 6 0 0.156451 -0.019473 4.365433 12 6 0 0.090808 0.010115 5.818755 13 6 0 1.132367 -0.140791 6.668998 14 6 0 1.099419 -0.063849 8.130119 15 6 0 -0.026844 0.367236 8.860365 16 6 0 -0.005004 0.408676 10.250547 17 6 0 1.142738 0.028845 10.953771 18 6 0 2.271064 -0.391215 10.248012 19 6 0 2.247975 -0.434679 8.855745 20 1 0 3.130278 -0.765534 8.312342 21 1 0 3.170987 -0.685383 10.781828 22 1 0 1.156786 0.066113 12.039599 23 1 0 -0.885890 0.745899 10.790841 24 1 0 -0.922749 0.683886 8.334303 25 1 0 2.110013 -0.371596 6.246567 26 1 0 -0.904013 0.170574 6.232074 27 1 0 -0.796258 -0.186362 3.864620 28 1 0 2.203656 0.374484 4.122291 29 1 0 3.410379 0.762877 2.161225 30 1 0 3.678169 0.685916 -0.294185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393152 0.000000 3 C 2.442468 1.408303 0.000000 4 C 2.789340 2.411899 1.409736 0.000000 5 C 2.412466 2.780741 2.437113 1.390981 0.000000 6 C 1.395563 2.416245 2.825603 2.421689 1.398592 7 H 2.158798 3.402719 3.912157 3.405750 2.160532 8 H 3.399087 3.867723 3.417109 2.146642 1.087008 9 H 3.875146 3.402286 2.165539 1.086027 2.142210 10 C 3.763924 2.472083 1.463489 2.530911 3.798018 11 C 4.953902 3.752099 2.523497 3.065897 4.452008 12 C 6.262040 4.970339 3.881436 4.516757 5.904381 13 C 6.729683 5.362204 4.525166 5.412436 6.766263 14 C 8.154264 6.774583 5.982892 6.858476 8.220831 15 C 9.133119 7.772939 6.856396 7.580364 8.966332 16 C 10.461006 9.087995 8.219075 8.966521 10.352385 17 C 10.922107 9.533266 8.802053 9.674015 11.042231 18 C 10.134785 8.754128 8.155927 9.136522 10.464151 19 C 8.754273 7.376276 6.776572 7.776724 9.091431 20 H 8.249585 6.901205 6.457604 7.545204 8.792861 21 H 10.691220 9.329617 8.844755 9.885374 11.177051 22 H 11.993934 10.603778 9.887176 10.757976 12.127616 23 H 11.240922 9.885698 8.952038 9.607998 10.994129 24 H 8.964479 7.650214 6.620472 7.196458 8.576757 25 H 6.171646 4.799809 4.180849 5.240114 6.516755 26 H 7.086288 5.852193 4.670068 5.086400 6.464134 27 H 5.153181 4.147877 2.771482 2.779800 4.127360 28 H 4.003319 2.612036 2.159163 3.456185 4.594829 29 H 2.150654 1.087750 2.156369 3.398527 3.868488 30 H 1.086906 2.150505 3.421934 3.876223 3.400832 6 7 8 9 10 6 C 0.000000 7 H 1.086557 0.000000 8 H 2.157806 2.488877 0.000000 9 H 3.399333 4.293443 2.457320 0.000000 10 C 4.288193 5.374688 4.674604 2.771321 0.000000 11 C 5.242880 6.313035 5.121577 2.795754 1.353011 12 C 6.662726 7.740460 6.556202 4.175154 2.504464 13 C 7.343050 8.428023 7.522072 5.238385 3.072002 14 C 8.802118 9.887236 8.954816 6.624485 4.525043 15 C 9.672251 10.756268 9.608871 7.198360 5.410162 16 C 11.040679 12.126095 10.995164 8.578755 6.764397 17 C 11.619197 12.703606 11.754578 9.385266 7.342871 18 C 10.923689 11.995472 11.245009 8.969537 6.731229 19 C 9.535058 10.605499 9.890066 7.655725 5.364157 20 H 9.113230 10.159324 9.645712 7.549371 5.134698 21 H 11.551527 12.606708 11.993032 9.784393 7.462501 22 H 12.703613 13.787764 12.834016 10.455798 8.427850 23 H 11.752034 12.831511 11.577103 9.142723 7.519244 24 H 9.381780 10.452422 9.141816 6.717234 5.234141 25 H 6.922213 7.992281 7.362624 5.260349 2.811273 26 H 7.354479 8.410829 6.991378 4.557113 3.403865 27 H 5.151312 6.166526 4.597312 2.164900 2.106420 28 H 4.821395 5.886340 5.556561 3.831145 1.089744 29 H 3.399800 4.298696 4.955472 4.304325 2.660729 30 H 2.157145 2.490649 4.301931 4.962024 4.622243 11 12 13 14 15 11 C 0.000000 12 C 1.455104 0.000000 13 C 2.504704 1.352972 0.000000 14 C 3.881240 2.522930 1.463516 0.000000 15 C 4.515258 3.064762 2.530602 1.409809 0.000000 16 C 5.902876 4.450710 3.797765 2.437057 1.390972 17 C 6.661928 5.241688 4.288141 2.825504 2.421731 18 C 6.262149 4.953070 3.764131 2.442415 2.789479 19 C 4.970892 3.751602 2.472410 1.408271 2.412030 20 H 4.997834 4.007242 2.661303 2.156375 3.398664 21 H 7.120463 5.882459 4.622545 3.421880 3.876358 22 H 7.739562 6.311763 5.374640 3.912060 3.405758 23 H 6.554246 5.120250 4.674310 3.417102 2.146645 24 H 4.172686 2.794503 2.770709 2.165632 1.086118 25 H 2.734787 2.099028 1.089730 2.159578 3.456005 26 H 2.155238 1.089150 2.105871 2.769705 2.777771 27 H 1.089183 2.155024 3.403852 4.669377 5.084873 28 H 2.098897 2.734023 2.810496 4.180211 5.236843 29 H 4.007325 4.996371 5.130884 6.453814 7.539861 30 H 5.883206 7.119965 7.459924 8.842002 9.881015 16 17 18 19 20 16 C 0.000000 17 C 1.398609 0.000000 18 C 2.412534 1.395588 0.000000 19 C 2.780761 2.416219 1.393137 0.000000 20 H 3.868514 3.399779 2.150623 1.087755 0.000000 21 H 3.400904 2.157193 1.086902 2.150489 2.471122 22 H 2.160512 1.086559 2.158831 3.402707 4.298692 23 H 1.087013 2.157787 3.399126 3.867748 4.955501 24 H 2.142426 3.399548 3.875379 3.402437 4.304454 25 H 4.594995 4.822213 4.004733 2.613584 2.337425 26 H 4.124686 5.148174 5.150192 4.145480 4.634578 27 H 6.462215 7.352692 7.085063 5.851525 5.961154 28 H 6.514206 6.922003 6.173759 4.802322 4.440135 29 H 8.787914 9.109877 8.247793 6.899415 6.344347 30 H 11.172914 11.548881 10.690092 9.328580 8.745239 21 22 23 24 25 21 H 0.000000 22 H 2.490731 0.000000 23 H 4.301965 2.488781 0.000000 24 H 4.962253 4.293638 2.457598 0.000000 25 H 4.668268 5.887228 5.556497 3.830186 0.000000 26 H 6.167540 6.163209 4.594963 2.164071 3.062435 27 H 7.989732 8.408829 6.989255 4.555370 3.762233 28 H 6.812378 7.992171 7.358859 5.254634 2.253432 29 H 8.744688 10.156104 9.639943 7.542488 4.434862 30 H 11.172097 12.604117 11.987995 9.778509 6.808736 26 27 28 29 30 26 H 0.000000 27 H 2.396634 0.000000 28 H 3.761698 3.062748 0.000000 29 H 5.961259 4.636637 2.335125 0.000000 30 H 7.990871 6.170658 4.666523 2.471168 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3134873 0.1531740 0.1453558 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1975428613 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000565 -0.001746 -0.000029 Rot= 1.000000 0.000091 0.000001 0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111212297 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004509 -0.000018012 0.000005528 2 6 0.000020606 -0.000007729 -0.000032763 3 6 -0.000026792 0.000171003 0.000121061 4 6 -0.000010684 -0.000013374 -0.000020240 5 6 0.000003797 -0.000007264 0.000015816 6 6 0.000002885 0.000012018 0.000006473 7 1 -0.000000406 0.000001683 0.000000574 8 1 0.000011353 0.000003321 0.000005443 9 1 0.000010903 0.000022545 -0.000014064 10 6 -0.000146641 0.000508644 -0.000286037 11 6 0.000216211 -0.002637971 0.000166919 12 6 0.000202541 0.002642167 -0.000144295 13 6 -0.000176067 -0.000513240 0.000275944 14 6 -0.000009191 -0.000181331 -0.000132772 15 6 -0.000014778 0.000014822 0.000022061 16 6 0.000012751 0.000008917 -0.000012659 17 6 0.000002716 -0.000003576 -0.000000581 18 6 0.000006784 0.000016321 -0.000008082 19 6 0.000012498 0.000004337 0.000034512 20 1 -0.000011166 -0.000001533 0.000005469 21 1 -0.000010912 0.000002992 -0.000002444 22 1 0.000000126 -0.000001175 -0.000000807 23 1 0.000011325 -0.000004112 -0.000005155 24 1 0.000004604 -0.000019137 0.000014364 25 1 -0.000015292 -0.000047329 0.000178511 26 1 -0.000026371 -0.000623097 -0.000003493 27 1 -0.000034516 0.000618204 0.000003882 28 1 -0.000014150 0.000052302 -0.000188633 29 1 -0.000014707 0.000003292 -0.000005797 30 1 -0.000011936 -0.000003686 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642167 RMS 0.000418438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828035 RMS 0.000164613 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00223 0.01393 0.01724 0.01791 Eigenvalues --- 0.01950 0.02018 0.02047 0.02082 0.02137 Eigenvalues --- 0.02145 0.02160 0.02180 0.02232 0.02254 Eigenvalues --- 0.02393 0.02438 0.02487 0.02569 0.02579 Eigenvalues --- 0.02618 0.02677 0.02723 0.02768 0.02815 Eigenvalues --- 0.02875 0.11789 0.11944 0.12189 0.12514 Eigenvalues --- 0.13114 0.13551 0.14008 0.14221 0.14675 Eigenvalues --- 0.15454 0.15554 0.15802 0.15905 0.15985 Eigenvalues --- 0.17249 0.18797 0.19585 0.20666 0.20838 Eigenvalues --- 0.21860 0.22148 0.22271 0.22440 0.23047 Eigenvalues --- 0.23822 0.24740 0.32538 0.32985 0.33620 Eigenvalues --- 0.34824 0.34946 0.35070 0.35087 0.35118 Eigenvalues --- 0.35149 0.35187 0.35204 0.35210 0.35224 Eigenvalues --- 0.35267 0.35325 0.35425 0.35649 0.36964 Eigenvalues --- 0.37934 0.41835 0.41983 0.42331 0.42814 Eigenvalues --- 0.44738 0.45603 0.46604 0.47775 0.48584 Eigenvalues --- 0.48787 0.58586 0.590761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.93469239D-05 EMin= 2.10215470D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02374470 RMS(Int)= 0.00012214 Iteration 2 RMS(Cart)= 0.00030435 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001357 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 -0.00002 0.00000 -0.00007 -0.00007 2.63261 R2 2.63723 -0.00002 0.00000 -0.00008 -0.00008 2.63715 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R4 2.66131 0.00002 0.00000 0.00015 0.00015 2.66146 R5 2.05555 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66401 0.00001 0.00000 0.00014 0.00014 2.66415 R7 2.76559 -0.00009 0.00000 -0.00044 -0.00044 2.76515 R8 2.62857 -0.00002 0.00000 -0.00011 -0.00011 2.62847 R9 2.05229 -0.00002 0.00000 -0.00008 -0.00008 2.05222 R10 2.64296 -0.00001 0.00000 0.00003 0.00003 2.64298 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R12 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05329 R13 2.55682 0.00017 0.00000 0.00034 0.00034 2.55717 R14 2.05932 -0.00009 0.00000 -0.00009 -0.00009 2.05923 R15 2.74975 0.00025 0.00000 -0.00033 -0.00033 2.74942 R16 2.05826 -0.00007 0.00000 -0.00028 -0.00028 2.05798 R17 2.55675 0.00016 0.00000 0.00034 0.00034 2.55708 R18 2.05820 -0.00007 0.00000 -0.00030 -0.00030 2.05789 R19 2.76565 -0.00009 0.00000 -0.00046 -0.00046 2.76518 R20 2.05929 -0.00007 0.00000 -0.00008 -0.00008 2.05921 R21 2.66415 0.00002 0.00000 0.00020 0.00020 2.66435 R22 2.66125 0.00002 0.00000 0.00014 0.00014 2.66139 R23 2.62856 -0.00001 0.00000 -0.00011 -0.00011 2.62845 R24 2.05247 -0.00002 0.00000 -0.00002 -0.00002 2.05245 R25 2.64299 -0.00001 0.00000 0.00002 0.00002 2.64300 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63728 -0.00002 0.00000 -0.00006 -0.00006 2.63722 R28 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05329 R29 2.63265 -0.00001 0.00000 -0.00007 -0.00007 2.63258 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 A1 2.09604 0.00000 0.00000 -0.00002 -0.00002 2.09602 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A3 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.11795 0.00001 0.00000 0.00019 0.00019 2.11814 A5 2.08901 0.00000 0.00000 -0.00007 -0.00007 2.08893 A6 2.07622 -0.00001 0.00000 -0.00012 -0.00012 2.07610 A7 2.05449 -0.00002 0.00000 -0.00025 -0.00025 2.05424 A8 2.07352 -0.00001 0.00000 -0.00038 -0.00038 2.07314 A9 2.15517 0.00003 0.00000 0.00063 0.00063 2.15580 A10 2.11109 0.00000 0.00000 0.00004 0.00004 2.11112 A11 2.09128 0.00000 0.00000 0.00018 0.00018 2.09146 A12 2.08074 0.00000 0.00000 -0.00021 -0.00021 2.08054 A13 2.10281 0.00001 0.00000 0.00014 0.00014 2.10295 A14 2.08664 0.00000 0.00000 -0.00006 -0.00006 2.08659 A15 2.09371 -0.00001 0.00000 -0.00008 -0.00008 2.09363 A16 2.08393 0.00000 0.00000 -0.00009 -0.00009 2.08384 A17 2.10044 0.00000 0.00000 0.00007 0.00007 2.10051 A18 2.09880 0.00000 0.00000 0.00003 0.00003 2.09883 A19 2.22045 -0.00002 0.00000 -0.00006 -0.00006 2.22039 A20 2.00182 -0.00016 0.00000 -0.00161 -0.00161 2.00021 A21 2.06055 0.00018 0.00000 0.00169 0.00169 2.06224 A22 2.20224 0.00070 0.00000 0.00475 0.00468 2.20692 A23 2.07351 -0.00036 0.00000 -0.00219 -0.00226 2.07125 A24 2.00744 -0.00034 0.00000 -0.00256 -0.00263 2.00481 A25 2.20267 0.00070 0.00000 0.00491 0.00484 2.20751 A26 2.00780 -0.00033 0.00000 -0.00254 -0.00261 2.00519 A27 2.07272 -0.00037 0.00000 -0.00236 -0.00243 2.07028 A28 2.21956 -0.00004 0.00000 -0.00029 -0.00029 2.21927 A29 2.06084 0.00018 0.00000 0.00178 0.00178 2.06263 A30 2.00242 -0.00015 0.00000 -0.00147 -0.00147 2.00095 A31 2.15458 0.00002 0.00000 0.00051 0.00051 2.15510 A32 2.07397 0.00000 0.00000 -0.00025 -0.00025 2.07372 A33 2.05463 -0.00003 0.00000 -0.00026 -0.00026 2.05437 A34 2.11093 0.00000 0.00000 0.00004 0.00004 2.11097 A35 2.09120 0.00001 0.00000 0.00019 0.00019 2.09139 A36 2.08098 -0.00001 0.00000 -0.00023 -0.00023 2.08076 A37 2.10286 0.00001 0.00000 0.00014 0.00014 2.10300 A38 2.08665 -0.00001 0.00000 -0.00009 -0.00009 2.08656 A39 2.09365 -0.00001 0.00000 -0.00005 -0.00005 2.09360 A40 2.08397 0.00000 0.00000 -0.00012 -0.00012 2.08386 A41 2.09874 0.00000 0.00000 0.00005 0.00005 2.09879 A42 2.10045 0.00000 0.00000 0.00007 0.00007 2.10052 A43 2.09599 0.00000 0.00000 0.00002 0.00002 2.09601 A44 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 A45 2.08991 0.00000 0.00000 -0.00002 -0.00002 2.08989 A46 2.11793 0.00001 0.00000 0.00017 0.00017 2.11810 A47 2.07627 -0.00001 0.00000 -0.00007 -0.00007 2.07620 A48 2.08897 -0.00001 0.00000 -0.00010 -0.00010 2.08887 D1 -0.00226 0.00001 0.00000 0.00006 0.00006 -0.00220 D2 -3.13894 0.00000 0.00000 0.00005 0.00005 -3.13888 D3 3.13942 0.00000 0.00000 -0.00001 -0.00001 3.13941 D4 0.00274 0.00000 0.00000 -0.00002 -0.00002 0.00272 D5 -0.00405 0.00000 0.00000 0.00005 0.00005 -0.00400 D6 -3.13982 0.00000 0.00000 -0.00016 -0.00016 -3.13998 D7 3.13745 0.00000 0.00000 0.00012 0.00012 3.13757 D8 0.00168 0.00000 0.00000 -0.00008 -0.00008 0.00160 D9 0.01037 0.00000 0.00000 -0.00032 -0.00032 0.01005 D10 -3.13342 -0.00001 0.00000 0.00001 0.00001 -3.13340 D11 -3.13610 0.00000 0.00000 -0.00031 -0.00031 -3.13641 D12 0.00329 -0.00001 0.00000 0.00002 0.00002 0.00332 D13 -0.01246 0.00000 0.00000 0.00047 0.00047 -0.01199 D14 3.11629 0.00001 0.00000 0.00122 0.00122 3.11751 D15 3.13143 0.00001 0.00000 0.00012 0.00012 3.13156 D16 -0.02299 0.00002 0.00000 0.00087 0.00087 -0.02213 D17 2.99371 -0.00002 0.00000 0.00797 0.00797 3.00168 D18 -0.11835 0.00007 0.00000 0.00753 0.00753 -0.11082 D19 -0.15021 -0.00003 0.00000 0.00833 0.00833 -0.14188 D20 3.02091 0.00006 0.00000 0.00789 0.00789 3.02880 D21 0.00652 0.00000 0.00000 -0.00037 -0.00037 0.00615 D22 3.14069 0.00000 0.00000 0.00008 0.00008 3.14077 D23 -3.12231 -0.00001 0.00000 -0.00111 -0.00111 -3.12343 D24 0.01185 0.00000 0.00000 -0.00066 -0.00066 0.01119 D25 0.00194 0.00000 0.00000 0.00010 0.00010 0.00205 D26 3.13772 0.00000 0.00000 0.00031 0.00031 3.13803 D27 -3.13219 0.00000 0.00000 -0.00035 -0.00035 -3.13254 D28 0.00358 0.00000 0.00000 -0.00014 -0.00014 0.00344 D29 3.09848 0.00048 0.00000 0.01597 0.01597 3.11445 D30 -0.04322 -0.00027 0.00000 -0.00697 -0.00697 -0.05018 D31 -0.07352 0.00037 0.00000 0.01638 0.01638 -0.05714 D32 3.06797 -0.00037 0.00000 -0.00656 -0.00656 3.06141 D33 -0.31416 -0.00083 0.00000 0.00000 0.00000 -0.31416 D34 2.82743 -0.00011 0.00000 0.02184 0.02184 2.84928 D35 2.82753 -0.00011 0.00000 0.02218 0.02218 2.84971 D36 -0.31406 0.00060 0.00000 0.04403 0.04403 -0.27004 D37 3.09723 0.00046 0.00000 0.01456 0.01456 3.11179 D38 -0.07498 0.00037 0.00000 0.01544 0.01544 -0.05954 D39 -0.04436 -0.00027 0.00000 -0.00801 -0.00801 -0.05237 D40 3.06661 -0.00037 0.00000 -0.00714 -0.00713 3.05948 D41 -0.15756 -0.00004 0.00000 0.00661 0.00661 -0.15094 D42 2.98639 -0.00002 0.00000 0.00706 0.00706 2.99346 D43 3.01378 0.00005 0.00000 0.00571 0.00572 3.01949 D44 -0.12546 0.00006 0.00000 0.00616 0.00616 -0.11929 D45 3.13137 0.00002 0.00000 0.00102 0.00102 3.13239 D46 -0.02319 0.00002 0.00000 0.00145 0.00145 -0.02174 D47 -0.01256 0.00000 0.00000 0.00058 0.00058 -0.01198 D48 3.11607 0.00000 0.00000 0.00101 0.00101 3.11708 D49 -3.13310 -0.00002 0.00000 -0.00079 -0.00078 -3.13388 D50 0.00323 -0.00001 0.00000 -0.00051 -0.00051 0.00272 D51 0.01072 0.00000 0.00000 -0.00037 -0.00037 0.01035 D52 -3.13614 0.00000 0.00000 -0.00009 -0.00009 -3.13623 D53 0.00636 0.00000 0.00000 -0.00039 -0.00039 0.00597 D54 3.14045 0.00000 0.00000 -0.00002 -0.00002 3.14042 D55 -3.12234 0.00000 0.00000 -0.00082 -0.00082 -3.12316 D56 0.01174 0.00000 0.00000 -0.00045 -0.00045 0.01129 D57 0.00212 0.00000 0.00000 -0.00003 -0.00003 0.00208 D58 3.13774 0.00000 0.00000 0.00018 0.00018 3.13792 D59 -3.13194 0.00000 0.00000 -0.00040 -0.00040 -3.13234 D60 0.00368 0.00000 0.00000 -0.00018 -0.00018 0.00350 D61 -0.00398 0.00000 0.00000 0.00025 0.00025 -0.00373 D62 3.13734 0.00000 0.00000 0.00017 0.00017 3.13751 D63 -3.13959 0.00000 0.00000 0.00003 0.00003 -3.13956 D64 0.00173 0.00000 0.00000 -0.00005 -0.00005 0.00168 D65 -0.00261 0.00000 0.00000 -0.00004 -0.00004 -0.00265 D66 -3.13890 0.00000 0.00000 -0.00032 -0.00032 -3.13922 D67 3.13926 0.00000 0.00000 0.00004 0.00004 3.13930 D68 0.00297 0.00000 0.00000 -0.00024 -0.00024 0.00273 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.076501 0.001800 NO RMS Displacement 0.023658 0.001200 NO Predicted change in Energy=-3.483790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730984 0.375132 0.141891 2 6 0 2.588320 0.411143 1.527216 3 6 0 1.374935 0.057293 2.148531 4 6 0 0.308487 -0.348184 1.320379 5 6 0 0.449700 -0.382056 -0.062944 6 6 0 1.660601 -0.019754 -0.661738 7 1 0 1.767731 -0.050798 -1.742551 8 1 0 -0.387319 -0.699178 -0.679699 9 1 0 -0.635550 -0.650119 1.764221 10 6 0 1.284305 0.125456 3.607384 11 6 0 0.174539 -0.027018 4.366531 12 6 0 0.108981 0.012930 5.819434 13 6 0 1.146714 -0.130788 6.675861 14 6 0 1.103417 -0.058963 8.136727 15 6 0 -0.033963 0.351425 8.861851 16 6 0 -0.020453 0.389822 10.252171 17 6 0 1.129381 0.027144 10.961026 18 6 0 2.268280 -0.372706 10.260591 19 6 0 2.253712 -0.412918 8.868147 20 1 0 3.144444 -0.727728 8.329002 21 1 0 3.169871 -0.653550 10.798721 22 1 0 1.136692 0.061854 12.047000 23 1 0 -0.909850 0.710947 10.788281 24 1 0 -0.932388 0.653966 8.331820 25 1 0 2.130055 -0.349958 6.260621 26 1 0 -0.889875 0.154706 6.229415 27 1 0 -0.782561 -0.176272 3.868857 28 1 0 2.224520 0.350094 4.110344 29 1 0 3.426157 0.722394 2.147154 30 1 0 3.678810 0.655683 -0.310042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393118 0.000000 3 C 2.442641 1.408384 0.000000 4 C 2.789357 2.411846 1.409808 0.000000 5 C 2.412374 2.780552 2.437152 1.390925 0.000000 6 C 1.395519 2.416165 2.825801 2.421749 1.398606 7 H 2.158795 3.402666 3.912351 3.405785 2.160559 8 H 3.398965 3.867520 3.417114 2.146544 1.086993 9 H 3.875131 3.402321 2.165681 1.085986 2.141999 10 C 3.763623 2.471673 1.463254 2.531194 3.798084 11 C 4.954263 3.752337 2.523407 3.065964 4.452193 12 C 6.264230 4.972809 3.883315 4.517931 5.905461 13 C 6.742302 5.374054 4.536979 5.425041 6.779414 14 C 8.170362 6.790550 5.995476 6.868636 8.232031 15 C 9.147852 7.789531 6.865870 7.581591 8.967937 16 C 10.477995 9.106645 8.229621 8.968264 10.354634 17 C 10.942573 9.553676 8.815967 9.682810 11.052480 18 C 10.156843 8.774320 8.172423 9.152529 10.482495 19 C 8.774757 7.394613 6.793128 7.794671 9.111520 20 H 8.271399 6.918857 6.476546 7.570172 8.820765 21 H 10.715355 9.350539 8.863007 9.905541 11.200393 22 H 12.015470 10.625209 9.901337 10.766357 12.137535 23 H 11.256734 9.904262 8.960624 9.604544 10.990547 24 H 8.976245 7.665310 6.626675 7.190576 8.570623 25 H 6.190778 4.816057 4.200636 5.265369 6.543096 26 H 7.086406 5.854423 4.668240 5.078149 6.455723 27 H 5.151633 4.146225 2.769271 2.777532 4.125516 28 H 4.000719 2.609334 2.157831 3.455818 4.593730 29 H 2.150566 1.087736 2.156357 3.398464 3.868286 30 H 1.086888 2.150462 3.422059 3.876222 3.400751 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157757 2.488833 0.000000 9 H 3.399257 4.293296 2.456984 0.000000 10 C 4.288133 5.374622 4.674764 2.772112 0.000000 11 C 5.243274 6.313455 5.121710 2.795803 1.353193 12 C 6.664396 7.742036 6.556838 4.175968 2.507432 13 C 7.356410 8.441666 7.535289 5.250750 3.082231 14 C 8.816177 9.901591 8.964459 6.631915 4.536704 15 C 9.680293 10.763885 9.605717 7.193146 5.422022 16 C 11.050208 12.135283 10.992101 8.573512 6.776834 17 C 11.634991 12.719844 11.761564 9.389083 7.355931 18 C 10.944913 12.017887 11.262714 8.983178 6.744001 19 C 9.556414 10.627992 9.910516 7.672669 5.376358 20 H 9.139826 10.187725 9.676303 7.575666 5.146039 21 H 11.576775 12.633797 12.017063 9.803236 7.475129 22 H 12.719794 13.804442 12.840196 10.458646 8.441147 23 H 11.757724 12.836333 11.566159 9.130246 7.531428 24 H 9.384113 10.453721 9.128831 6.702395 5.245317 25 H 6.946112 8.016953 7.391019 5.287370 2.825063 26 H 7.350058 8.405792 6.979794 4.544269 3.406312 27 H 5.149741 6.165033 4.595542 2.162322 2.105075 28 H 4.819497 5.884364 5.555823 3.832064 1.089695 29 H 3.399682 4.298605 4.955255 4.304403 2.660101 30 H 2.157097 2.490666 4.301824 4.961994 4.621798 11 12 13 14 15 11 C 0.000000 12 C 1.454929 0.000000 13 C 2.507767 1.353149 0.000000 14 C 3.883067 2.522681 1.463271 0.000000 15 C 4.516037 3.064525 2.530826 1.409913 0.000000 16 C 5.903603 4.450613 3.797803 2.437129 1.390916 17 C 6.663484 5.241888 4.288109 2.825730 2.421789 18 C 6.264439 4.953299 3.763871 2.442569 2.789474 19 C 4.973572 3.751782 2.472076 1.408345 2.411993 20 H 5.001250 4.007561 2.660853 2.156387 3.398642 21 H 7.123035 5.882733 4.622166 3.421985 3.876337 22 H 7.741010 6.311986 5.374602 3.912281 3.405797 23 H 6.554339 5.120028 4.674396 3.417126 2.146525 24 H 4.172834 2.794183 2.771409 2.165833 1.086109 25 H 2.741515 2.100256 1.089687 2.158341 3.455620 26 H 2.153215 1.088989 2.104404 2.767075 2.775068 27 H 1.089035 2.152996 3.406382 4.667481 5.076303 28 H 2.100063 2.740470 2.823968 4.199519 5.260948 29 H 4.007527 4.999264 5.141300 6.471524 7.562884 30 H 5.883564 7.122309 7.472141 8.859530 9.899539 16 17 18 19 20 16 C 0.000000 17 C 1.398617 0.000000 18 C 2.412431 1.395557 0.000000 19 C 2.780601 2.416178 1.393101 0.000000 20 H 3.868342 3.399685 2.150521 1.087744 0.000000 21 H 3.400811 2.157148 1.086887 2.150435 2.470964 22 H 2.160546 1.086553 2.158840 3.402683 4.298607 23 H 1.086997 2.157752 3.399011 3.867572 4.955315 24 H 2.142229 3.399488 3.875370 3.402517 4.304608 25 H 4.593956 4.820514 4.002423 2.611215 2.334501 26 H 4.122346 5.146048 5.148057 4.143337 4.632784 27 H 6.453523 7.348180 7.085230 5.853874 5.968112 28 H 6.539383 6.945176 6.192730 4.818686 4.450285 29 H 8.813684 9.134708 8.268482 6.916308 6.355900 30 H 11.194444 11.572883 10.713798 9.349437 8.765412 21 22 23 24 25 21 H 0.000000 22 H 2.490747 0.000000 23 H 4.301871 2.488781 0.000000 24 H 4.962231 4.293513 2.457225 0.000000 25 H 4.665591 5.885451 5.555740 3.830964 0.000000 26 H 6.165499 6.161160 4.592719 2.161290 3.061966 27 H 7.992029 8.403704 6.977233 4.542002 3.772801 28 H 6.829011 8.016044 7.385753 5.280082 2.263336 29 H 8.764047 10.182579 9.667997 7.566485 4.444146 30 H 11.197220 12.629786 12.009647 9.795148 6.825216 26 27 28 29 30 26 H 0.000000 27 H 2.386062 0.000000 28 H 3.772014 3.062338 0.000000 29 H 5.967852 4.635210 2.331663 0.000000 30 H 7.993019 6.169212 4.663491 2.471051 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3277993 0.1527784 0.1448912 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8625700120 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000817 -0.002124 0.000047 Rot= 1.000000 0.000093 -0.000003 -0.000037 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111246980 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003628 0.000002776 0.000002032 2 6 -0.000006324 0.000000934 0.000003115 3 6 0.000002629 0.000009436 -0.000014491 4 6 -0.000000955 -0.000002655 0.000001949 5 6 0.000005076 -0.000003602 -0.000003962 6 6 -0.000004434 -0.000004267 0.000000827 7 1 -0.000001036 0.000000184 -0.000000049 8 1 -0.000000928 0.000000121 0.000000007 9 1 -0.000006941 0.000003033 0.000001226 10 6 -0.000040211 0.000281059 0.000019791 11 6 0.000041449 -0.000611161 -0.000001852 12 6 0.000034779 0.000608271 0.000003409 13 6 -0.000032525 -0.000285335 -0.000026222 14 6 -0.000008842 -0.000002752 0.000012503 15 6 0.000006036 -0.000000558 -0.000006856 16 6 0.000000282 0.000001898 0.000003334 17 6 -0.000000072 -0.000000679 -0.000000713 18 6 -0.000002374 0.000000046 0.000003673 19 6 -0.000000867 -0.000000781 -0.000003127 20 1 0.000000327 -0.000000163 -0.000000307 21 1 0.000000495 -0.000000259 -0.000000530 22 1 -0.000000052 -0.000000038 -0.000000223 23 1 0.000000302 -0.000000158 0.000000829 24 1 0.000004316 -0.000002606 0.000003447 25 1 0.000004972 0.000015067 -0.000012232 26 1 -0.000004468 0.000000643 -0.000001719 27 1 0.000002844 0.000003846 -0.000000694 28 1 0.000002767 -0.000011651 0.000017727 29 1 0.000000197 -0.000000876 -0.000001544 30 1 -0.000000071 0.000000228 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611161 RMS 0.000100691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277811 RMS 0.000034303 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-05 DEPred=-3.48D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 1.1345D+00 2.0345D-01 Trust test= 9.96D-01 RLast= 6.78D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00223 0.01370 0.01723 0.01790 Eigenvalues --- 0.01949 0.02018 0.02046 0.02082 0.02138 Eigenvalues --- 0.02145 0.02160 0.02180 0.02232 0.02255 Eigenvalues --- 0.02393 0.02436 0.02486 0.02569 0.02581 Eigenvalues --- 0.02618 0.02677 0.02723 0.02769 0.02815 Eigenvalues --- 0.02877 0.11801 0.11945 0.12190 0.12514 Eigenvalues --- 0.13115 0.13552 0.14010 0.14232 0.14677 Eigenvalues --- 0.15455 0.15557 0.15803 0.15905 0.15985 Eigenvalues --- 0.17249 0.18846 0.19819 0.20669 0.20846 Eigenvalues --- 0.21867 0.22150 0.22271 0.22450 0.23048 Eigenvalues --- 0.23828 0.24739 0.32545 0.32986 0.33620 Eigenvalues --- 0.34825 0.34948 0.35072 0.35088 0.35118 Eigenvalues --- 0.35150 0.35187 0.35204 0.35211 0.35225 Eigenvalues --- 0.35275 0.35325 0.35425 0.35656 0.37003 Eigenvalues --- 0.37952 0.41835 0.41986 0.42330 0.42815 Eigenvalues --- 0.44738 0.45603 0.46605 0.47775 0.48584 Eigenvalues --- 0.48787 0.58591 0.591061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.98449233D-08 EMin= 2.10272161D-03 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.00074497 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R2 2.63715 0.00000 0.00000 0.00001 0.00001 2.63716 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66146 -0.00001 0.00000 -0.00002 -0.00002 2.66144 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66415 0.00000 0.00000 0.00001 0.00001 2.66416 R7 2.76515 0.00001 0.00000 0.00003 0.00002 2.76517 R8 2.62847 0.00000 0.00000 0.00001 0.00001 2.62847 R9 2.05222 0.00001 0.00000 0.00001 0.00001 2.05223 R10 2.64298 0.00000 0.00000 -0.00001 -0.00001 2.64298 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55717 -0.00002 0.00000 -0.00002 -0.00002 2.55714 R14 2.05923 0.00001 0.00000 0.00001 0.00001 2.05924 R15 2.74942 -0.00002 0.00000 0.00003 0.00003 2.74945 R16 2.05798 0.00000 0.00000 -0.00002 -0.00002 2.05796 R17 2.55708 -0.00001 0.00000 -0.00001 -0.00001 2.55707 R18 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R19 2.76518 0.00001 0.00000 0.00002 0.00002 2.76521 R20 2.05921 0.00001 0.00000 0.00001 0.00001 2.05922 R21 2.66435 -0.00001 0.00000 -0.00002 -0.00002 2.66433 R22 2.66139 0.00000 0.00000 0.00000 0.00000 2.66139 R23 2.62845 0.00000 0.00000 0.00001 0.00001 2.62846 R24 2.05245 -0.00001 0.00000 -0.00001 -0.00001 2.05243 R25 2.64300 0.00000 0.00000 -0.00001 -0.00001 2.64300 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63258 0.00000 0.00000 0.00001 0.00001 2.63259 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09602 0.00000 0.00000 -0.00001 -0.00001 2.09602 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A3 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A4 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A5 2.08893 0.00000 0.00000 -0.00001 -0.00001 2.08892 A6 2.07610 0.00000 0.00000 0.00001 0.00001 2.07611 A7 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 A8 2.07314 0.00000 0.00000 0.00001 0.00000 2.07315 A9 2.15580 0.00000 0.00000 -0.00002 -0.00002 2.15578 A10 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A11 2.09146 0.00000 0.00000 0.00002 0.00002 2.09148 A12 2.08054 0.00000 0.00000 0.00000 0.00000 2.08053 A13 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A14 2.08659 0.00000 0.00000 0.00000 0.00000 2.08658 A15 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A16 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A17 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A18 2.09883 0.00000 0.00000 -0.00001 -0.00001 2.09882 A19 2.22039 0.00000 0.00000 0.00000 0.00000 2.22039 A20 2.00021 0.00002 0.00000 0.00008 0.00008 2.00028 A21 2.06224 -0.00001 0.00000 -0.00008 -0.00007 2.06217 A22 2.20692 -0.00006 0.00001 -0.00025 -0.00024 2.20668 A23 2.07125 0.00003 0.00000 0.00011 0.00011 2.07136 A24 2.00481 0.00003 0.00000 0.00013 0.00013 2.00493 A25 2.20751 -0.00007 0.00001 -0.00029 -0.00029 2.20723 A26 2.00519 0.00003 0.00000 0.00013 0.00013 2.00531 A27 2.07028 0.00004 0.00000 0.00016 0.00015 2.07044 A28 2.21927 0.00001 0.00000 0.00004 0.00004 2.21930 A29 2.06263 -0.00001 0.00000 -0.00006 -0.00006 2.06256 A30 2.00095 0.00001 0.00000 0.00003 0.00003 2.00098 A31 2.15510 0.00000 0.00000 0.00001 0.00001 2.15510 A32 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 A33 2.05437 0.00000 0.00000 -0.00001 -0.00001 2.05436 A34 2.11097 0.00000 0.00000 0.00001 0.00001 2.11098 A35 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A36 2.08076 0.00000 0.00000 -0.00001 -0.00001 2.08075 A37 2.10300 0.00000 0.00000 0.00000 0.00000 2.10300 A38 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A39 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A40 2.08386 0.00000 0.00000 0.00000 0.00000 2.08385 A41 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A42 2.10052 0.00000 0.00000 0.00001 0.00001 2.10053 A43 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A45 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08988 A46 2.11810 0.00000 0.00000 0.00000 0.00000 2.11810 A47 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A48 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 D1 -0.00220 0.00000 0.00000 -0.00003 -0.00003 -0.00222 D2 -3.13888 0.00000 0.00000 -0.00009 -0.00009 -3.13897 D3 3.13941 0.00000 0.00000 0.00001 0.00001 3.13941 D4 0.00272 0.00000 0.00000 -0.00006 -0.00006 0.00267 D5 -0.00400 0.00000 0.00000 0.00008 0.00008 -0.00393 D6 -3.13998 0.00000 0.00000 0.00002 0.00002 -3.13995 D7 3.13757 0.00000 0.00000 0.00005 0.00005 3.13762 D8 0.00160 0.00000 0.00000 -0.00001 -0.00001 0.00159 D9 0.01005 0.00000 0.00000 -0.00008 -0.00008 0.00997 D10 -3.13340 0.00000 0.00000 -0.00018 -0.00018 -3.13358 D11 -3.13641 0.00000 0.00000 -0.00002 -0.00002 -3.13643 D12 0.00332 0.00000 0.00000 -0.00012 -0.00012 0.00320 D13 -0.01199 0.00000 0.00000 0.00013 0.00013 -0.01186 D14 3.11751 0.00000 0.00000 0.00018 0.00018 3.11769 D15 3.13156 0.00000 0.00000 0.00024 0.00024 3.13180 D16 -0.02213 0.00000 0.00000 0.00029 0.00029 -0.02184 D17 3.00168 0.00000 0.00001 0.00032 0.00033 3.00202 D18 -0.11082 0.00000 0.00001 0.00005 0.00007 -0.11075 D19 -0.14188 0.00000 0.00002 0.00021 0.00022 -0.14166 D20 3.02880 0.00000 0.00001 -0.00006 -0.00004 3.02876 D21 0.00615 0.00000 0.00000 -0.00008 -0.00008 0.00607 D22 3.14077 0.00000 0.00000 -0.00003 -0.00003 3.14073 D23 -3.12343 0.00000 0.00000 -0.00013 -0.00013 -3.12356 D24 0.01119 0.00000 0.00000 -0.00008 -0.00008 0.01111 D25 0.00205 0.00000 0.00000 -0.00002 -0.00002 0.00202 D26 3.13803 0.00000 0.00000 0.00003 0.00003 3.13806 D27 -3.13254 0.00000 0.00000 -0.00008 -0.00008 -3.13262 D28 0.00344 0.00000 0.00000 -0.00002 -0.00002 0.00342 D29 3.11445 0.00007 0.00003 0.00011 0.00014 3.11459 D30 -0.05018 -0.00007 -0.00001 -0.00010 -0.00011 -0.05029 D31 -0.05714 0.00008 0.00003 0.00039 0.00042 -0.05673 D32 3.06141 -0.00006 -0.00001 0.00018 0.00017 3.06158 D33 -0.31416 -0.00028 0.00000 0.00000 0.00000 -0.31416 D34 2.84928 -0.00013 0.00004 0.00034 0.00038 2.84965 D35 2.84971 -0.00014 0.00004 0.00020 0.00024 2.84995 D36 -0.27004 0.00001 0.00008 0.00054 0.00062 -0.26942 D37 3.11179 0.00008 0.00003 0.00048 0.00051 3.11230 D38 -0.05954 0.00009 0.00003 0.00060 0.00063 -0.05891 D39 -0.05237 -0.00006 -0.00001 0.00014 0.00012 -0.05225 D40 3.05948 -0.00006 -0.00001 0.00025 0.00024 3.05972 D41 -0.15094 0.00000 0.00001 -0.00003 -0.00002 -0.15097 D42 2.99346 0.00000 0.00001 -0.00010 -0.00009 2.99337 D43 3.01949 0.00000 0.00001 -0.00014 -0.00013 3.01936 D44 -0.11929 0.00000 0.00001 -0.00021 -0.00020 -0.11949 D45 3.13239 0.00000 0.00000 -0.00005 -0.00005 3.13234 D46 -0.02174 0.00000 0.00000 -0.00002 -0.00001 -0.02175 D47 -0.01198 0.00000 0.00000 0.00002 0.00002 -0.01196 D48 3.11708 0.00000 0.00000 0.00005 0.00005 3.11713 D49 -3.13388 0.00000 0.00000 0.00007 0.00007 -3.13381 D50 0.00272 0.00000 0.00000 0.00005 0.00005 0.00277 D51 0.01035 0.00000 0.00000 0.00001 0.00001 0.01036 D52 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D53 0.00597 0.00000 0.00000 -0.00003 -0.00003 0.00594 D54 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D55 -3.12316 0.00000 0.00000 -0.00007 -0.00007 -3.12323 D56 0.01129 0.00000 0.00000 -0.00003 -0.00003 0.01125 D57 0.00208 0.00000 0.00000 0.00002 0.00002 0.00210 D58 3.13792 0.00000 0.00000 0.00003 0.00003 3.13795 D59 -3.13234 0.00000 0.00000 -0.00001 -0.00001 -3.13236 D60 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D61 -0.00373 0.00000 0.00000 0.00001 0.00001 -0.00372 D62 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D63 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D64 0.00168 0.00000 0.00000 0.00000 0.00000 0.00167 D65 -0.00265 0.00000 0.00000 -0.00002 -0.00002 -0.00267 D66 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D67 3.13930 0.00000 0.00000 -0.00002 -0.00002 3.13928 D68 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002506 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-4.968807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731424 0.374547 0.142444 2 6 0 2.588369 0.410850 1.527721 3 6 0 1.374725 0.057421 2.148750 4 6 0 0.308371 -0.347856 1.320372 5 6 0 0.449998 -0.382083 -0.062904 6 6 0 1.661178 -0.020255 -0.661414 7 1 0 1.768609 -0.051550 -1.742190 8 1 0 -0.386938 -0.699067 -0.679842 9 1 0 -0.635933 -0.649312 1.763987 10 6 0 1.283758 0.125656 3.607591 11 6 0 0.173830 -0.026782 4.366485 12 6 0 0.108254 0.013455 5.819396 13 6 0 1.146227 -0.130055 6.675560 14 6 0 1.103272 -0.058597 8.136467 15 6 0 -0.034062 0.351192 8.861980 16 6 0 -0.020241 0.389207 10.252311 17 6 0 1.129872 0.026691 10.960791 18 6 0 2.268734 -0.372584 10.259970 19 6 0 2.253857 -0.412380 8.867513 20 1 0 3.144567 -0.726743 8.328070 21 1 0 3.170544 -0.653301 10.797800 22 1 0 1.137420 0.061076 12.046774 23 1 0 -0.909621 0.709875 10.788724 24 1 0 -0.932725 0.653539 8.332256 25 1 0 2.129561 -0.348631 6.259984 26 1 0 -0.890612 0.154867 6.229473 27 1 0 -0.783214 -0.175968 3.868707 28 1 0 2.223875 0.350062 4.110850 29 1 0 3.426127 0.721953 2.147836 30 1 0 3.679453 0.654773 -0.309263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393117 0.000000 3 C 2.442635 1.408375 0.000000 4 C 2.789367 2.411850 1.409812 0.000000 5 C 2.412377 2.780551 2.437149 1.390929 0.000000 6 C 1.395523 2.416164 2.825793 2.421752 1.398603 7 H 2.158800 3.402667 3.912343 3.405785 2.160552 8 H 3.398969 3.867520 3.417113 2.146546 1.086993 9 H 3.875150 3.402336 2.165701 1.085994 2.142007 10 C 3.763632 2.471680 1.463267 2.531198 3.798090 11 C 4.954279 3.752347 2.523409 3.065942 4.452191 12 C 6.264120 4.972663 3.883237 4.517944 5.905481 13 C 6.741594 5.373323 4.536450 5.424711 6.779024 14 C 8.169633 6.789802 5.994990 6.868384 8.231713 15 C 9.147610 7.789227 6.865745 7.581675 8.968031 16 C 10.477657 9.106250 8.229442 8.968322 10.354694 17 C 10.941783 9.552885 8.815496 9.682605 11.052203 18 C 10.155620 8.773147 8.171662 9.152052 10.481871 19 C 8.773492 7.393386 6.792302 7.794127 9.110827 20 H 8.269704 6.917241 6.475434 7.569372 8.819747 21 H 10.713819 9.349102 8.862063 9.904896 11.199546 22 H 12.014665 10.624409 9.900869 10.766162 12.137267 23 H 11.256684 9.904117 8.960641 9.604790 10.990850 24 H 8.976461 7.665422 6.626872 7.190941 8.571065 25 H 6.189469 4.814731 4.199632 5.264647 6.542245 26 H 7.086560 5.854512 4.668357 5.078343 6.455972 27 H 5.151775 4.146341 2.769373 2.777610 4.125635 28 H 4.000806 2.609426 2.157900 3.455867 4.593789 29 H 2.150558 1.087735 2.156352 3.398469 3.868283 30 H 1.086887 2.150459 3.422050 3.876231 3.400756 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157755 2.488824 0.000000 9 H 3.399265 4.293300 2.456985 0.000000 10 C 4.288139 5.374629 4.674771 2.772123 0.000000 11 C 5.243283 6.313466 5.121704 2.795757 1.353181 12 C 6.664354 7.742002 6.556906 4.176053 2.507286 13 C 7.355843 8.441093 7.535007 5.250645 3.081678 14 C 8.815636 9.901040 8.964276 6.631914 4.536214 15 C 9.680230 10.763840 9.605933 7.193383 5.421819 16 C 11.050078 12.135168 10.992306 8.573753 6.776591 17 C 11.634438 12.719270 11.761454 9.389156 7.355476 18 C 10.943943 12.016865 11.262268 8.983062 6.743335 19 C 9.555390 10.626922 9.909994 7.672490 5.375626 20 H 9.138401 10.186230 9.675473 7.575312 5.145106 21 H 11.575513 12.632453 12.016407 9.803012 7.474345 22 H 12.719236 13.803862 12.840103 10.458735 8.440698 23 H 11.757881 12.836530 11.566604 9.130617 7.531328 24 H 9.384478 10.454129 9.129368 6.702810 5.245371 25 H 6.944996 8.015818 7.390316 5.286999 2.824097 26 H 7.350281 8.406038 6.980081 4.544462 3.406319 27 H 5.149883 6.165180 4.595647 2.162312 2.105120 28 H 4.819571 5.884440 5.555876 3.832104 1.089701 29 H 3.399677 4.298602 4.955253 4.304422 2.660113 30 H 2.157107 2.490683 4.301832 4.962012 4.621803 11 12 13 14 15 11 C 0.000000 12 C 1.454947 0.000000 13 C 2.507599 1.353145 0.000000 14 C 3.882993 2.522711 1.463284 0.000000 15 C 4.516144 3.064578 2.530833 1.409903 0.000000 16 C 5.903699 4.450667 3.797819 2.437131 1.390919 17 C 6.663463 5.241929 4.288128 2.825737 2.421787 18 C 6.264293 4.953322 3.763885 2.442571 2.789462 19 C 4.973374 3.751795 2.472085 1.408345 2.411980 20 H 5.000937 4.007560 2.660862 2.156389 3.398630 21 H 7.122824 5.882745 4.622175 3.421984 3.876326 22 H 7.740998 6.312026 5.374620 3.912287 3.405796 23 H 6.554516 5.120087 4.674410 3.417127 2.146532 24 H 4.173085 2.794246 2.771408 2.165815 1.086101 25 H 2.741133 2.100216 1.089690 2.158373 3.455633 26 H 2.153313 1.088987 2.104493 2.767267 2.775304 27 H 1.089023 2.153087 3.406358 4.667588 5.076603 28 H 2.100011 2.740126 2.823044 4.198612 5.260373 29 H 4.007549 4.999061 5.140442 6.470596 7.562414 30 H 5.883582 7.122164 7.471341 8.858665 9.899195 16 17 18 19 20 16 C 0.000000 17 C 1.398614 0.000000 18 C 2.412424 1.395556 0.000000 19 C 2.780599 2.416183 1.393105 0.000000 20 H 3.868341 3.399688 2.150524 1.087744 0.000000 21 H 3.400807 2.157150 1.086887 2.150434 2.470959 22 H 2.160542 1.086553 2.158842 3.402689 4.298611 23 H 1.086998 2.157749 3.399006 3.867571 4.955314 24 H 2.142221 3.399476 3.875351 3.402497 4.304591 25 H 4.593988 4.820563 4.002478 2.611268 2.334563 26 H 4.122582 5.146276 5.148259 4.143514 4.632927 27 H 6.453832 7.348375 7.085286 5.853866 5.967975 28 H 6.538741 6.944286 6.191600 4.817474 4.448834 29 H 8.813098 9.133693 8.267060 6.914838 6.353997 30 H 11.193976 11.571904 10.712342 9.347960 8.763458 21 22 23 24 25 21 H 0.000000 22 H 2.490756 0.000000 23 H 4.301869 2.488776 0.000000 24 H 4.962212 4.293501 2.457222 0.000000 25 H 4.665645 5.885502 5.555767 3.830960 0.000000 26 H 6.165689 6.161387 4.592947 2.161514 3.062007 27 H 7.992019 8.403915 6.977631 4.542434 3.772569 28 H 6.827753 8.015160 7.385274 5.279819 2.261824 29 H 8.762335 10.181547 9.667668 7.566460 4.442634 30 H 11.195396 12.628778 12.009494 9.795307 6.823781 26 27 28 29 30 26 H 0.000000 27 H 2.386253 0.000000 28 H 3.771829 3.062340 0.000000 29 H 5.967879 4.635322 2.331767 0.000000 30 H 7.993151 6.169357 4.663577 2.471036 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3273337 0.1527974 0.1449036 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8758907981 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000026 0.000044 -0.000003 Rot= 1.000000 0.000003 0.000000 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111247030 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000123 0.000000232 0.000000175 2 6 -0.000000286 -0.000000596 -0.000000152 3 6 -0.000000141 0.000000395 -0.000000356 4 6 -0.000000320 -0.000000075 -0.000000584 5 6 -0.000000294 0.000000143 0.000000562 6 6 -0.000000359 0.000000049 -0.000000071 7 1 -0.000000214 -0.000000286 0.000000101 8 1 -0.000000334 0.000000041 0.000000186 9 1 -0.000000049 0.000000079 -0.000000221 10 6 -0.000044471 0.000268975 -0.000007747 11 6 0.000045122 -0.000565305 0.000016472 12 6 0.000044219 0.000565648 -0.000010504 13 6 -0.000043746 -0.000269193 0.000002409 14 6 -0.000000453 -0.000000568 0.000002445 15 6 0.000000971 -0.000000294 -0.000000976 16 6 -0.000000294 0.000000264 0.000000760 17 6 0.000000549 0.000000009 -0.000000408 18 6 -0.000000060 -0.000000044 -0.000000083 19 6 0.000000326 -0.000000203 -0.000000240 20 1 0.000000157 -0.000000059 -0.000000133 21 1 0.000000260 -0.000000133 -0.000000110 22 1 0.000000507 -0.000000041 0.000000076 23 1 0.000000319 0.000000051 -0.000000079 24 1 -0.000000008 0.000000274 -0.000000206 25 1 0.000000149 0.000001058 0.000000218 26 1 -0.000000377 0.000001281 0.000000005 27 1 -0.000000577 -0.000000577 -0.000000816 28 1 -0.000000146 -0.000000974 -0.000000275 29 1 -0.000000062 -0.000000012 -0.000000089 30 1 -0.000000264 -0.000000141 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565648 RMS 0.000093849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275179 RMS 0.000032369 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-08 DEPred=-4.97D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.53D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00211 0.00224 0.01373 0.01721 0.01788 Eigenvalues --- 0.01948 0.02018 0.02046 0.02082 0.02138 Eigenvalues --- 0.02143 0.02158 0.02181 0.02223 0.02240 Eigenvalues --- 0.02383 0.02431 0.02482 0.02567 0.02576 Eigenvalues --- 0.02617 0.02677 0.02721 0.02768 0.02804 Eigenvalues --- 0.02872 0.11806 0.11945 0.12189 0.12509 Eigenvalues --- 0.13115 0.13549 0.14009 0.14248 0.14681 Eigenvalues --- 0.15456 0.15550 0.15802 0.15905 0.15984 Eigenvalues --- 0.17256 0.18870 0.19849 0.20670 0.20884 Eigenvalues --- 0.21889 0.22155 0.22275 0.22486 0.23062 Eigenvalues --- 0.23823 0.24745 0.32578 0.33006 0.33623 Eigenvalues --- 0.34825 0.34956 0.35070 0.35084 0.35118 Eigenvalues --- 0.35147 0.35187 0.35202 0.35211 0.35222 Eigenvalues --- 0.35258 0.35325 0.35432 0.35688 0.37069 Eigenvalues --- 0.37980 0.41837 0.41993 0.42331 0.42814 Eigenvalues --- 0.44741 0.45602 0.46610 0.47773 0.48584 Eigenvalues --- 0.48782 0.58553 0.590161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.93765503D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01534 -0.01534 Iteration 1 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R2 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66416 0.00000 0.00000 0.00000 0.00000 2.66416 R7 2.76517 0.00000 0.00000 0.00000 0.00000 2.76518 R8 2.62847 0.00000 0.00000 0.00000 0.00000 2.62847 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R13 2.55714 0.00000 0.00000 0.00000 0.00000 2.55714 R14 2.05924 0.00000 0.00000 0.00000 0.00000 2.05923 R15 2.74945 0.00000 0.00000 0.00001 0.00001 2.74946 R16 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R17 2.55707 0.00000 0.00000 -0.00001 -0.00001 2.55707 R18 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R19 2.76521 0.00000 0.00000 0.00000 0.00001 2.76521 R20 2.05922 0.00000 0.00000 0.00000 0.00000 2.05921 R21 2.66433 0.00000 0.00000 0.00000 0.00000 2.66433 R22 2.66139 0.00000 0.00000 0.00000 0.00000 2.66139 R23 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R24 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R25 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63259 0.00000 0.00000 0.00000 0.00000 2.63259 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A3 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A4 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A5 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A6 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A8 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 A9 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A10 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A11 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A12 2.08053 0.00000 0.00000 0.00000 0.00000 2.08053 A13 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A14 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A15 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A16 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A17 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A18 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A19 2.22039 0.00000 0.00000 0.00000 0.00000 2.22039 A20 2.00028 0.00000 0.00000 0.00000 0.00000 2.00028 A21 2.06217 0.00000 0.00000 0.00001 0.00000 2.06217 A22 2.20668 0.00000 0.00000 0.00001 0.00000 2.20669 A23 2.07136 0.00000 0.00000 -0.00001 0.00000 2.07135 A24 2.00493 0.00000 0.00000 0.00000 0.00000 2.00493 A25 2.20723 0.00000 0.00000 0.00001 0.00000 2.20723 A26 2.00531 0.00000 0.00000 -0.00001 -0.00001 2.00531 A27 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A28 2.21930 0.00000 0.00000 0.00000 0.00000 2.21930 A29 2.06256 0.00000 0.00000 0.00000 0.00000 2.06257 A30 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A31 2.15510 0.00000 0.00000 0.00000 0.00000 2.15510 A32 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 A33 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 A34 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A35 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A36 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A37 2.10300 0.00000 0.00000 0.00000 0.00000 2.10300 A38 2.08657 0.00000 0.00000 0.00000 0.00000 2.08657 A39 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A40 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A41 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A42 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A43 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A44 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A45 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A46 2.11810 0.00000 0.00000 0.00000 0.00000 2.11810 A47 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A48 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 D1 -0.00222 0.00000 0.00000 -0.00001 -0.00001 -0.00223 D2 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D3 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D4 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D5 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00392 D6 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D7 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D8 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D9 0.00997 0.00000 0.00000 0.00001 0.00000 0.00998 D10 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D11 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D12 0.00320 0.00000 0.00000 0.00000 -0.00001 0.00319 D13 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D14 3.11769 0.00000 0.00000 -0.00001 -0.00001 3.11769 D15 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D16 -0.02184 0.00000 0.00000 -0.00001 0.00000 -0.02184 D17 3.00202 0.00000 0.00001 -0.00006 -0.00005 3.00196 D18 -0.11075 0.00000 0.00000 -0.00006 -0.00006 -0.11081 D19 -0.14166 0.00000 0.00000 -0.00006 -0.00006 -0.14172 D20 3.02876 0.00000 0.00000 -0.00007 -0.00007 3.02869 D21 0.00607 0.00000 0.00000 0.00000 0.00000 0.00606 D22 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14073 D23 -3.12356 0.00000 0.00000 0.00001 0.00001 -3.12356 D24 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D25 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D26 3.13806 0.00000 0.00000 -0.00001 -0.00001 3.13805 D27 -3.13262 0.00000 0.00000 0.00001 0.00000 -3.13261 D28 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D29 3.11459 0.00007 0.00000 0.00000 0.00001 3.11460 D30 -0.05029 -0.00007 0.00000 0.00001 0.00001 -0.05028 D31 -0.05673 0.00007 0.00001 0.00001 0.00002 -0.05671 D32 3.06158 -0.00007 0.00000 0.00002 0.00002 3.06160 D33 -0.31416 -0.00028 0.00000 0.00000 0.00000 -0.31416 D34 2.84965 -0.00014 0.00001 0.00000 0.00000 2.84966 D35 2.84995 -0.00014 0.00000 -0.00001 -0.00001 2.84995 D36 -0.26942 0.00000 0.00001 -0.00002 -0.00001 -0.26942 D37 3.11230 0.00007 0.00001 0.00003 0.00004 3.11234 D38 -0.05891 0.00007 0.00001 0.00004 0.00005 -0.05886 D39 -0.05225 -0.00007 0.00000 0.00004 0.00004 -0.05221 D40 3.05972 -0.00007 0.00000 0.00004 0.00005 3.05976 D41 -0.15097 0.00000 0.00000 0.00006 0.00006 -0.15091 D42 2.99337 0.00000 0.00000 0.00006 0.00006 2.99342 D43 3.01936 0.00000 0.00000 0.00005 0.00005 3.01941 D44 -0.11949 0.00000 0.00000 0.00005 0.00005 -0.11944 D45 3.13234 0.00000 0.00000 0.00000 0.00000 3.13234 D46 -0.02175 0.00000 0.00000 0.00001 0.00001 -0.02174 D47 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D48 3.11713 0.00000 0.00000 0.00001 0.00001 3.11714 D49 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D50 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D51 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D52 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D53 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D54 3.14042 0.00000 0.00000 0.00000 0.00000 3.14043 D55 -3.12323 0.00000 0.00000 0.00000 0.00000 -3.12324 D56 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D57 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D58 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D59 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D60 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D61 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D62 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D63 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D64 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D65 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D66 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D67 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D68 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.439746D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4098 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4633 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3532 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0 ! ! R16 R(11,27) 1.089 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3531 -DE/DX = 0.0 ! ! R18 R(12,26) 1.089 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4633 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4099 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4083 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0866 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.093 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7428 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1643 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3606 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6865 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9523 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7827 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5172 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9577 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.833 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.2058 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4902 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5524 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9563 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3952 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3503 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2537 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2191 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.6079 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.1535 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.4336 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.6801 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.8742 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.4649 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.896 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.6273 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.1567 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.1762 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.6477 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.4784 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.8153 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.7061 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9503 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8277 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2182 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4929 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5515 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9544 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3959 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2519 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3514 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.093 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1655 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7415 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3583 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9575 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1275 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8498 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8752 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1528 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2249 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9061 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7724 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0912 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5714 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.541 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7043 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1833 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.6794 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.6307 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4388 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.2511 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 172.0028 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -6.3455 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -8.1166 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.5351 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3475 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9508 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.9668 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.6364 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1159 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7975 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.4857 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1958 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.4529 -DE/DX = 0.0001 ! ! D30 D(3,10,11,27) -2.8814 -DE/DX = -0.0001 ! ! D31 D(28,10,11,12) -3.2503 -DE/DX = 0.0001 ! ! D32 D(28,10,11,27) 175.4154 -DE/DX = -0.0001 ! ! D33 D(10,11,12,13) -18.0 -DE/DX = -0.0003 ! ! D34 D(10,11,12,26) 163.2731 -DE/DX = -0.0001 ! ! D35 D(27,11,12,13) 163.2903 -DE/DX = -0.0001 ! ! D36 D(27,11,12,26) -15.4366 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.3219 -DE/DX = 0.0001 ! ! D38 D(11,12,13,25) -3.3755 -DE/DX = 0.0001 ! ! D39 D(26,12,13,14) -2.9938 -DE/DX = -0.0001 ! ! D40 D(26,12,13,25) 175.3088 -DE/DX = -0.0001 ! ! D41 D(12,13,14,15) -8.6497 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 171.5073 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 172.9965 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.8465 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.47 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.2461 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.6853 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.5986 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.5541 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1587 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.5938 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.6934 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.3402 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.933 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -178.948 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6448 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1204 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.7912 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.4708 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.2 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.2132 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7662 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8836 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0958 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1531 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8638 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8674 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01286577 RMS(Int)= 0.00369510 Iteration 2 RMS(Cart)= 0.00015650 RMS(Int)= 0.00369476 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00369476 Iteration 1 RMS(Cart)= 0.00652141 RMS(Int)= 0.00187811 Iteration 2 RMS(Cart)= 0.00331132 RMS(Int)= 0.00209965 Iteration 3 RMS(Cart)= 0.00168236 RMS(Int)= 0.00235214 Iteration 4 RMS(Cart)= 0.00085496 RMS(Int)= 0.00250573 Iteration 5 RMS(Cart)= 0.00043454 RMS(Int)= 0.00258903 Iteration 6 RMS(Cart)= 0.00022087 RMS(Int)= 0.00263258 Iteration 7 RMS(Cart)= 0.00011227 RMS(Int)= 0.00265502 Iteration 8 RMS(Cart)= 0.00005707 RMS(Int)= 0.00266649 Iteration 9 RMS(Cart)= 0.00002901 RMS(Int)= 0.00267234 Iteration 10 RMS(Cart)= 0.00001474 RMS(Int)= 0.00267532 Iteration 11 RMS(Cart)= 0.00000749 RMS(Int)= 0.00267684 Iteration 12 RMS(Cart)= 0.00000381 RMS(Int)= 0.00267761 Iteration 13 RMS(Cart)= 0.00000194 RMS(Int)= 0.00267800 Iteration 14 RMS(Cart)= 0.00000098 RMS(Int)= 0.00267820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741403 0.348837 0.149102 2 6 0 2.596102 0.382272 1.534218 3 6 0 1.373677 0.052601 2.151122 4 6 0 0.300593 -0.325867 1.318723 5 6 0 0.444508 -0.357209 -0.064385 6 6 0 1.664600 -0.019182 -0.658740 7 1 0 1.773721 -0.048156 -1.739411 8 1 0 -0.397760 -0.653300 -0.684474 9 1 0 -0.651028 -0.608668 1.759014 10 6 0 1.280983 0.116512 3.610052 11 6 0 0.166300 -0.015004 4.365907 12 6 0 0.100817 0.001871 5.819301 13 6 0 1.143638 -0.120786 6.672830 14 6 0 1.102407 -0.053730 8.133998 15 6 0 -0.042075 0.329167 8.862998 16 6 0 -0.025962 0.364207 10.253383 17 6 0 1.133485 0.025479 10.958452 18 6 0 2.279317 -0.346934 10.254165 19 6 0 2.262183 -0.383773 8.861652 20 1 0 3.158411 -0.677144 8.319492 21 1 0 3.188328 -0.608958 10.789330 22 1 0 1.142722 0.057467 12.044495 23 1 0 -0.921007 0.663917 10.792523 24 1 0 -0.948400 0.612862 8.335984 25 1 0 2.130628 -0.316690 6.254570 26 1 0 -0.898181 0.135492 6.231669 27 1 0 -0.790758 -0.156316 3.865855 28 1 0 2.224664 0.318224 4.116284 29 1 0 3.439057 0.672448 2.157460 30 1 0 3.696305 0.610362 -0.299367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393118 0.000000 3 C 2.442645 1.408395 0.000000 4 C 2.789407 2.411899 1.409835 0.000000 5 C 2.412427 2.780597 2.437164 1.390928 0.000000 6 C 1.395546 2.416179 2.825794 2.421761 1.398622 7 H 2.158817 3.402679 3.912344 3.405791 2.160563 8 H 3.399039 3.867584 3.417146 2.146557 1.087012 9 H 3.875206 3.402403 2.165746 1.086009 2.142012 10 C 3.763639 2.471691 1.463269 2.531216 3.798104 11 C 4.954290 3.752364 2.523412 3.065942 4.452190 12 C 6.264522 4.973237 3.883077 4.516915 5.904644 13 C 6.732936 5.363586 4.530875 5.423951 6.777518 14 C 8.161307 6.780732 5.989967 6.867673 8.230335 15 C 9.147684 7.789340 6.865138 7.580407 8.966942 16 C 10.476404 9.104910 8.228167 8.967218 10.353653 17 C 10.933070 9.543728 8.810647 9.682021 11.050977 18 C 10.139523 8.756117 8.163279 9.151935 10.480416 19 C 8.756421 7.374932 6.783147 7.794034 9.109270 20 H 8.245109 6.890465 6.462708 7.569762 8.817995 21 H 10.692594 9.326863 8.851511 9.905127 11.197993 22 H 12.005876 10.615260 9.896070 10.765608 12.136081 23 H 11.260326 9.907856 8.961758 9.603378 10.989986 24 H 8.983840 7.673375 6.630117 7.189099 8.570148 25 H 6.171930 4.794470 4.188990 5.264190 6.540171 26 H 7.091524 5.859775 4.671089 5.078085 6.456459 27 H 5.152241 4.146978 2.769248 2.776270 4.124685 28 H 4.000812 2.609432 2.157915 3.455901 4.593818 29 H 2.150570 1.087753 2.156396 3.398539 3.868348 30 H 1.086903 2.150466 3.422074 3.876287 3.400823 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 2.157799 2.488860 0.000000 9 H 3.399288 4.293316 2.456984 0.000000 10 C 4.288142 5.374632 4.674799 2.772165 0.000000 11 C 5.243281 6.313463 5.121712 2.795774 1.353193 12 C 6.664148 7.741785 6.555678 4.174202 2.507332 13 C 7.350757 8.436118 7.535874 5.253993 3.075025 14 C 8.810760 9.896206 8.965234 6.634976 4.530668 15 C 9.679751 10.763390 9.604476 7.191450 5.421175 16 C 11.048955 12.134085 10.991372 8.572718 6.775197 17 C 11.629412 12.714207 11.762788 9.392353 7.350444 18 C 10.935117 12.007946 11.265630 8.990163 6.734663 19 C 9.546093 10.617617 9.913448 7.680159 5.365849 20 H 9.125406 10.173226 9.680822 7.586593 5.131613 21 H 11.564077 12.620815 12.021238 9.812607 7.463665 22 H 12.714181 13.798746 12.841531 10.461950 8.435783 23 H 11.759397 12.838146 11.564182 9.126700 7.532350 24 H 9.387880 10.457556 9.125515 6.696051 5.248899 25 H 6.935383 8.006449 7.392995 5.294609 2.811233 26 H 7.353196 8.408978 6.978942 4.540870 3.409104 27 H 5.149713 6.165003 4.594228 2.159381 2.105227 28 H 4.819582 5.884450 5.555920 3.832161 1.089721 29 H 3.399710 4.298630 4.955337 4.304511 2.660145 30 H 2.157151 2.490724 4.301921 4.962084 4.621821 11 12 13 14 15 11 C 0.000000 12 C 1.454966 0.000000 13 C 2.507643 1.353156 0.000000 14 C 3.882822 2.522716 1.463287 0.000000 15 C 4.515052 3.064577 2.530851 1.409925 0.000000 16 C 5.902808 4.450668 3.797834 2.437146 1.390920 17 C 6.663238 5.241931 4.288130 2.825736 2.421796 18 C 6.264711 4.953337 3.763891 2.442580 2.789502 19 C 4.973976 3.751816 2.472094 1.408364 2.412030 20 H 5.002199 4.007605 2.660891 2.156433 3.398701 21 H 7.123608 5.882773 4.622190 3.422007 3.876381 22 H 7.740760 6.312028 5.374622 3.912286 3.405803 23 H 6.553210 5.120095 4.674440 3.417160 2.146543 24 H 4.171124 2.794255 2.771451 2.165860 1.086118 25 H 2.741651 2.100255 1.089710 2.158387 3.455671 26 H 2.153331 1.088990 2.104597 2.767131 2.773864 27 H 1.089027 2.153110 3.409143 4.670293 5.076185 28 H 2.100052 2.740633 2.810209 4.188058 5.260182 29 H 4.007589 5.000260 5.127059 6.458039 7.563092 30 H 5.883605 7.122913 7.460711 8.848218 9.899671 16 17 18 19 20 16 C 0.000000 17 C 1.398634 0.000000 18 C 2.412475 1.395580 0.000000 19 C 2.780647 2.416199 1.393106 0.000000 20 H 3.868407 3.399722 2.150535 1.087763 0.000000 21 H 3.400875 2.157195 1.086903 2.150440 2.470959 22 H 2.160555 1.086553 2.158859 3.402701 4.298639 23 H 1.087016 2.157794 3.399077 3.867637 4.955399 24 H 2.142228 3.399501 3.875408 3.402565 4.304681 25 H 4.594019 4.820568 4.002472 2.611261 2.334560 26 H 4.121561 5.146091 5.148758 4.144195 4.634148 27 H 6.454175 7.351238 7.090289 5.859196 5.975122 28 H 6.536927 6.934813 6.174059 4.797158 4.419231 29 H 8.811659 9.120948 8.242619 6.888166 6.314333 30 H 11.192694 11.560650 10.691179 9.325732 8.731079 21 22 23 24 25 21 H 0.000000 22 H 2.490796 0.000000 23 H 4.301959 2.488814 0.000000 24 H 4.962284 4.293520 2.457223 0.000000 25 H 4.665640 5.885506 5.555816 3.831026 0.000000 26 H 6.166525 6.161196 4.591421 2.158366 3.062463 27 H 7.998282 8.406795 6.976280 4.538561 3.777059 28 H 6.805722 8.005943 7.388296 5.287817 2.232538 29 H 8.730065 10.168816 9.673394 7.578092 4.413241 30 H 11.167093 12.617345 12.014677 9.805232 6.801828 26 27 28 29 30 26 H 0.000000 27 H 2.386162 0.000000 28 H 3.776295 3.062788 0.000000 29 H 5.974875 4.636464 2.331784 0.000000 30 H 7.999327 6.170138 4.663587 2.471038 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3237049 0.1530719 0.1449361 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0124496665 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000466 -0.001625 -0.000025 Rot= 1.000000 0.000085 0.000001 0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111159934 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005038 -0.000013542 0.000005348 2 6 0.000013250 -0.000008198 -0.000028040 3 6 -0.000018185 0.000184172 0.000104635 4 6 -0.000009305 -0.000015843 -0.000017965 5 6 0.000007854 -0.000010479 0.000013597 6 6 0.000001054 0.000008782 0.000007117 7 1 -0.000000189 0.000001643 0.000000721 8 1 0.000011554 0.000003135 0.000005802 9 1 0.000006906 0.000024603 -0.000014851 10 6 -0.000169619 0.000799230 -0.000254529 11 6 0.000231079 -0.003271491 0.000107248 12 6 0.000206492 0.003278611 -0.000087922 13 6 -0.000190024 -0.000805420 0.000237330 14 6 -0.000012730 -0.000190591 -0.000110996 15 6 -0.000007528 0.000010958 0.000015699 16 6 0.000011942 0.000010315 -0.000008749 17 6 0.000004267 -0.000004210 -0.000003676 18 6 0.000001710 0.000017347 -0.000003611 19 6 0.000010851 0.000006132 0.000028256 20 1 -0.000011830 -0.000001456 0.000005609 21 1 -0.000011023 0.000002113 -0.000002609 22 1 0.000000437 -0.000001238 -0.000001120 23 1 0.000011664 -0.000003893 -0.000005507 24 1 0.000006796 -0.000020393 0.000016181 25 1 -0.000005970 -0.000017042 0.000170118 26 1 -0.000027637 -0.000621475 -0.000018948 27 1 -0.000033119 0.000619485 0.000018112 28 1 -0.000007529 0.000019009 -0.000171751 29 1 -0.000014738 0.000003080 -0.000007065 30 1 -0.000011468 -0.000003344 0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278611 RMS 0.000516113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081866 RMS 0.000181195 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.00224 0.01374 0.01721 0.01788 Eigenvalues --- 0.01948 0.02018 0.02046 0.02082 0.02137 Eigenvalues --- 0.02143 0.02158 0.02181 0.02223 0.02240 Eigenvalues --- 0.02382 0.02431 0.02481 0.02567 0.02576 Eigenvalues --- 0.02616 0.02677 0.02721 0.02767 0.02803 Eigenvalues --- 0.02872 0.11790 0.11945 0.12188 0.12511 Eigenvalues --- 0.13114 0.13548 0.14006 0.14244 0.14680 Eigenvalues --- 0.15455 0.15545 0.15802 0.15905 0.15984 Eigenvalues --- 0.17257 0.18870 0.19849 0.20670 0.20884 Eigenvalues --- 0.21889 0.22155 0.22275 0.22486 0.23062 Eigenvalues --- 0.23822 0.24745 0.32580 0.33007 0.33623 Eigenvalues --- 0.34825 0.34956 0.35070 0.35084 0.35118 Eigenvalues --- 0.35147 0.35187 0.35202 0.35211 0.35222 Eigenvalues --- 0.35258 0.35325 0.35432 0.35689 0.37070 Eigenvalues --- 0.37981 0.41837 0.41993 0.42331 0.42814 Eigenvalues --- 0.44741 0.45602 0.46610 0.47773 0.48584 Eigenvalues --- 0.48782 0.58553 0.590161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.39413133D-05 EMin= 2.10556985D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02490318 RMS(Int)= 0.00014123 Iteration 2 RMS(Cart)= 0.00034207 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001485 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 -0.00002 0.00000 -0.00006 -0.00006 2.63255 R2 2.63720 -0.00002 0.00000 -0.00008 -0.00008 2.63712 R3 2.05395 -0.00001 0.00000 -0.00004 -0.00004 2.05391 R4 2.66148 0.00001 0.00000 0.00011 0.00011 2.66159 R5 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05552 R6 2.66420 0.00001 0.00000 0.00014 0.00014 2.66434 R7 2.76518 -0.00008 0.00000 -0.00036 -0.00036 2.76482 R8 2.62847 -0.00001 0.00000 -0.00010 -0.00010 2.62838 R9 2.05226 -0.00002 0.00000 -0.00005 -0.00005 2.05221 R10 2.64301 -0.00001 0.00000 0.00001 0.00001 2.64303 R11 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05329 0.00000 0.00000 -0.00001 -0.00001 2.05328 R13 2.55717 0.00014 0.00000 0.00025 0.00025 2.55741 R14 2.05927 -0.00008 0.00000 -0.00008 -0.00008 2.05920 R15 2.74949 0.00025 0.00000 -0.00015 -0.00015 2.74934 R16 2.05796 -0.00006 0.00000 -0.00028 -0.00028 2.05768 R17 2.55709 0.00015 0.00000 0.00025 0.00025 2.55735 R18 2.05789 -0.00006 0.00000 -0.00029 -0.00029 2.05761 R19 2.76521 -0.00008 0.00000 -0.00037 -0.00037 2.76484 R20 2.05925 -0.00007 0.00000 -0.00007 -0.00007 2.05918 R21 2.66437 0.00001 0.00000 0.00015 0.00015 2.66452 R22 2.66142 0.00002 0.00000 0.00012 0.00012 2.66155 R23 2.62846 -0.00001 0.00000 -0.00010 -0.00010 2.62836 R24 2.05246 -0.00002 0.00000 -0.00004 -0.00004 2.05243 R25 2.64304 -0.00001 0.00000 0.00001 0.00001 2.64305 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63726 -0.00002 0.00000 -0.00008 -0.00008 2.63718 R28 2.05329 0.00000 0.00000 -0.00001 -0.00001 2.05328 R29 2.63259 -0.00001 0.00000 -0.00005 -0.00005 2.63254 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05557 -0.00001 0.00000 -0.00002 -0.00002 2.05555 A1 2.09601 0.00000 0.00000 -0.00003 -0.00003 2.09598 A2 2.08990 0.00000 0.00000 0.00001 0.00001 2.08990 A3 2.09728 0.00000 0.00000 0.00002 0.00002 2.09730 A4 2.11813 0.00001 0.00000 0.00020 0.00020 2.11833 A5 2.08892 -0.00001 0.00000 -0.00009 -0.00009 2.08882 A6 2.07613 -0.00001 0.00000 -0.00010 -0.00010 2.07602 A7 2.05427 -0.00002 0.00000 -0.00023 -0.00023 2.05404 A8 2.07314 -0.00001 0.00000 -0.00037 -0.00037 2.07277 A9 2.15577 0.00003 0.00000 0.00060 0.00060 2.15638 A10 2.11110 0.00000 0.00000 0.00001 0.00001 2.11111 A11 2.09150 0.00001 0.00000 0.00022 0.00022 2.09171 A12 2.08052 -0.00001 0.00000 -0.00022 -0.00022 2.08030 A13 2.10294 0.00001 0.00000 0.00015 0.00015 2.10309 A14 2.08657 0.00000 0.00000 -0.00007 -0.00007 2.08651 A15 2.09365 -0.00001 0.00000 -0.00008 -0.00008 2.09357 A16 2.08386 0.00000 0.00000 -0.00009 -0.00009 2.08377 A17 2.10050 0.00000 0.00000 0.00007 0.00007 2.10057 A18 2.09881 0.00000 0.00000 0.00002 0.00002 2.09884 A19 2.22038 -0.00002 0.00000 -0.00008 -0.00008 2.22030 A20 2.00028 -0.00015 0.00000 -0.00150 -0.00150 1.99878 A21 2.06219 0.00016 0.00000 0.00160 0.00160 2.06379 A22 2.20671 0.00066 0.00000 0.00450 0.00443 2.21114 A23 2.07151 -0.00032 0.00000 -0.00189 -0.00197 2.06954 A24 2.00494 -0.00033 0.00000 -0.00245 -0.00252 2.00241 A25 2.20726 0.00066 0.00000 0.00460 0.00452 2.21178 A26 2.00531 -0.00033 0.00000 -0.00250 -0.00257 2.00274 A27 2.07059 -0.00032 0.00000 -0.00193 -0.00201 2.06858 A28 2.21929 -0.00003 0.00000 -0.00013 -0.00013 2.21916 A29 2.06258 0.00017 0.00000 0.00172 0.00171 2.06430 A30 2.00097 -0.00015 0.00000 -0.00154 -0.00154 1.99943 A31 2.15510 0.00003 0.00000 0.00061 0.00061 2.15571 A32 2.07370 0.00000 0.00000 -0.00034 -0.00034 2.07336 A33 2.05438 -0.00003 0.00000 -0.00027 -0.00027 2.05411 A34 2.11097 0.00000 0.00000 0.00006 0.00006 2.11104 A35 2.09141 0.00001 0.00000 0.00022 0.00022 2.09163 A36 2.08074 -0.00001 0.00000 -0.00028 -0.00028 2.08046 A37 2.10299 0.00001 0.00000 0.00014 0.00014 2.10312 A38 2.08656 -0.00001 0.00000 -0.00010 -0.00010 2.08646 A39 2.09362 -0.00001 0.00000 -0.00004 -0.00004 2.09358 A40 2.08387 -0.00001 0.00000 -0.00013 -0.00013 2.08374 A41 2.09878 0.00000 0.00000 0.00006 0.00006 2.09884 A42 2.10052 0.00000 0.00000 0.00007 0.00007 2.10059 A43 2.09601 0.00000 0.00000 0.00003 0.00003 2.09604 A44 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A45 2.08987 0.00000 0.00000 -0.00003 -0.00003 2.08984 A46 2.11809 0.00001 0.00000 0.00018 0.00018 2.11827 A47 2.07622 -0.00001 0.00000 -0.00007 -0.00007 2.07615 A48 2.08887 -0.00001 0.00000 -0.00011 -0.00011 2.08876 D1 -0.00223 0.00000 0.00000 -0.00007 -0.00007 -0.00231 D2 -3.13897 0.00000 0.00000 -0.00012 -0.00012 -3.13909 D3 3.13941 0.00000 0.00000 -0.00002 -0.00002 3.13939 D4 0.00267 0.00000 0.00000 -0.00007 -0.00007 0.00260 D5 -0.00392 0.00000 0.00000 0.00024 0.00024 -0.00369 D6 -3.13994 0.00000 0.00000 -0.00004 -0.00004 -3.13999 D7 3.13762 0.00000 0.00000 0.00019 0.00019 3.13781 D8 0.00160 0.00000 0.00000 -0.00009 -0.00009 0.00151 D9 0.00998 0.00000 0.00000 -0.00039 -0.00039 0.00959 D10 -3.13358 -0.00001 0.00000 -0.00020 -0.00020 -3.13378 D11 -3.13643 0.00000 0.00000 -0.00034 -0.00034 -3.13677 D12 0.00319 -0.00001 0.00000 -0.00015 -0.00015 0.00304 D13 -0.01186 0.00000 0.00000 0.00070 0.00070 -0.01116 D14 3.11769 0.00001 0.00000 0.00149 0.00149 3.11918 D15 3.13180 0.00001 0.00000 0.00050 0.00050 3.13230 D16 -0.02184 0.00002 0.00000 0.00129 0.00129 -0.02054 D17 3.00196 -0.00002 0.00000 0.00784 0.00784 3.00981 D18 -0.11081 0.00006 0.00000 0.00654 0.00654 -0.10427 D19 -0.14172 -0.00003 0.00000 0.00804 0.00804 -0.13367 D20 3.02869 0.00005 0.00000 0.00674 0.00674 3.03543 D21 0.00606 0.00000 0.00000 -0.00055 -0.00055 0.00551 D22 3.14073 0.00000 0.00000 -0.00003 -0.00003 3.14070 D23 -3.12356 -0.00001 0.00000 -0.00134 -0.00134 -3.12490 D24 0.01111 0.00000 0.00000 -0.00082 -0.00082 0.01029 D25 0.00202 0.00000 0.00000 0.00007 0.00007 0.00210 D26 3.13805 0.00000 0.00000 0.00035 0.00035 3.13840 D27 -3.13261 0.00000 0.00000 -0.00046 -0.00046 -3.13307 D28 0.00342 0.00000 0.00000 -0.00018 -0.00018 0.00324 D29 3.09863 0.00056 0.00000 0.01701 0.01701 3.11564 D30 -0.03431 -0.00032 0.00000 -0.00689 -0.00689 -0.04120 D31 -0.07268 0.00047 0.00000 0.01831 0.01831 -0.05437 D32 3.07756 -0.00041 0.00000 -0.00559 -0.00559 3.07197 D33 -0.25133 -0.00108 0.00000 0.00000 0.00000 -0.25133 D34 2.88159 -0.00023 0.00000 0.02296 0.02296 2.90455 D35 2.88190 -0.00023 0.00000 0.02311 0.02311 2.90501 D36 -0.26837 0.00062 0.00000 0.04607 0.04607 -0.22230 D37 3.09638 0.00055 0.00000 0.01632 0.01632 3.11270 D38 -0.07483 0.00047 0.00000 0.01799 0.01799 -0.05684 D39 -0.03625 -0.00033 0.00000 -0.00741 -0.00741 -0.04366 D40 3.07573 -0.00041 0.00000 -0.00574 -0.00574 3.06999 D41 -0.15091 -0.00003 0.00000 0.00875 0.00875 -0.14216 D42 2.99342 -0.00002 0.00000 0.00908 0.00908 3.00250 D43 3.01941 0.00005 0.00000 0.00709 0.00709 3.02650 D44 -0.11944 0.00006 0.00000 0.00742 0.00742 -0.11203 D45 3.13234 0.00002 0.00000 0.00107 0.00107 3.13342 D46 -0.02174 0.00002 0.00000 0.00169 0.00169 -0.02006 D47 -0.01196 0.00000 0.00000 0.00075 0.00075 -0.01121 D48 3.11714 0.00001 0.00000 0.00136 0.00136 3.11850 D49 -3.13381 -0.00002 0.00000 -0.00078 -0.00078 -3.13459 D50 0.00277 -0.00001 0.00000 -0.00046 -0.00046 0.00231 D51 0.01036 0.00000 0.00000 -0.00047 -0.00047 0.00989 D52 -3.13624 0.00000 0.00000 -0.00015 -0.00015 -3.13639 D53 0.00594 0.00000 0.00000 -0.00050 -0.00050 0.00544 D54 3.14043 0.00000 0.00000 -0.00001 -0.00001 3.14042 D55 -3.12324 0.00000 0.00000 -0.00111 -0.00111 -3.12435 D56 0.01125 0.00000 0.00000 -0.00062 -0.00062 0.01063 D57 0.00210 0.00000 0.00000 -0.00005 -0.00005 0.00205 D58 3.13795 0.00000 0.00000 0.00025 0.00025 3.13820 D59 -3.13236 0.00000 0.00000 -0.00054 -0.00054 -3.13290 D60 0.00349 0.00000 0.00000 -0.00024 -0.00024 0.00325 D61 -0.00372 0.00000 0.00000 0.00032 0.00032 -0.00340 D62 3.13751 0.00000 0.00000 0.00022 0.00022 3.13773 D63 -3.13956 0.00000 0.00000 0.00002 0.00002 -3.13954 D64 0.00167 0.00000 0.00000 -0.00008 -0.00008 0.00159 D65 -0.00267 0.00000 0.00000 -0.00005 -0.00005 -0.00272 D66 -3.13922 0.00000 0.00000 -0.00038 -0.00038 -3.13960 D67 3.13928 0.00000 0.00000 0.00005 0.00005 3.13933 D68 0.00273 0.00000 0.00000 -0.00028 -0.00028 0.00245 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.083541 0.001800 NO RMS Displacement 0.024826 0.001200 NO Predicted change in Energy=-3.716662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740315 0.329125 0.137681 2 6 0 2.602703 0.357004 1.523671 3 6 0 1.377755 0.045799 2.145277 4 6 0 0.293629 -0.307921 1.316184 5 6 0 0.430040 -0.334041 -0.067742 6 6 0 1.652979 -0.014757 -0.666609 7 1 0 1.755938 -0.039314 -1.747990 8 1 0 -0.420695 -0.610913 -0.685118 9 1 0 -0.661168 -0.574805 1.759454 10 6 0 1.294546 0.102744 3.604877 11 6 0 0.182979 -0.021403 4.366779 12 6 0 0.117498 0.007173 5.819912 13 6 0 1.156490 -0.108811 6.679235 14 6 0 1.105770 -0.047997 8.140181 15 6 0 -0.049320 0.310935 8.864783 16 6 0 -0.040629 0.342083 10.255274 17 6 0 1.121346 0.022735 10.965222 18 6 0 2.277236 -0.326378 10.265536 19 6 0 2.267705 -0.359035 8.872872 20 1 0 3.171983 -0.633888 8.334412 21 1 0 3.188244 -0.573374 10.804407 22 1 0 1.124560 0.051418 12.051386 23 1 0 -0.943844 0.623155 10.790781 24 1 0 -0.958592 0.578465 8.334442 25 1 0 2.148729 -0.291896 6.267742 26 1 0 -0.885039 0.122325 6.228850 27 1 0 -0.778147 -0.143492 3.869800 28 1 0 2.244235 0.290759 4.105021 29 1 0 3.453976 0.628240 2.144104 30 1 0 3.697457 0.576067 -0.314224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.442803 1.408454 0.000000 4 C 2.789438 2.411846 1.409909 0.000000 5 C 2.412335 2.780397 2.437190 1.390877 0.000000 6 C 1.395506 2.416094 2.825972 2.421826 1.398629 7 H 2.158819 3.402624 3.912518 3.405827 2.160580 8 H 3.398919 3.867370 3.417138 2.146456 1.086996 9 H 3.875219 3.402458 2.165921 1.085980 2.141809 10 C 3.763369 2.471303 1.463078 2.531520 3.798194 11 C 4.954605 3.752535 2.523306 3.066018 4.452388 12 C 6.266623 4.975571 3.884929 4.518171 5.905808 13 C 6.744792 5.374788 4.541985 5.435669 6.789709 14 C 8.176428 6.795810 6.001803 6.877069 8.240657 15 C 9.162134 7.805592 6.874489 7.581685 8.968600 16 C 10.492832 9.122956 8.238425 8.968923 10.355836 17 C 10.952195 9.562899 8.823701 9.690118 11.060357 18 C 10.159605 8.774573 8.178397 9.166566 10.497086 19 C 8.774993 7.391596 6.798267 7.810450 9.127553 20 H 8.264390 6.905950 6.479709 7.592543 8.843323 21 H 10.714205 9.345614 8.868019 9.923489 11.219117 22 H 12.025978 10.635368 9.909345 10.773307 12.145130 23 H 11.275993 9.926135 8.970390 9.600325 10.986870 24 H 8.996165 7.688853 6.636867 7.183988 8.564909 25 H 6.189773 4.809716 4.207512 5.287682 6.564604 26 H 7.091424 5.861580 4.669224 5.070371 6.448625 27 H 5.150889 4.145475 2.767259 2.774292 4.123137 28 H 3.998419 2.606963 2.156708 3.455560 4.592781 29 H 2.150469 1.087736 2.156370 3.398476 3.868131 30 H 1.086885 2.150426 3.422185 3.876300 3.400744 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.157746 2.488806 0.000000 9 H 3.399222 4.293171 2.456637 0.000000 10 C 4.288108 5.374593 4.674978 2.772990 0.000000 11 C 5.243656 6.313867 5.121876 2.795887 1.353325 12 C 6.665818 7.743370 6.556455 4.175205 2.510170 13 C 7.363203 8.448804 7.548067 5.265480 3.084719 14 C 8.823836 9.909527 8.974011 6.641783 4.541734 15 C 9.687689 10.770914 9.601476 7.186418 5.432857 16 C 11.058172 12.142960 10.988396 8.567656 6.787324 17 C 11.644034 12.729191 11.769020 9.395775 7.362817 18 C 10.954386 12.028257 11.281694 9.002742 6.746422 19 C 9.565465 10.637991 9.932076 7.695816 5.376993 20 H 9.149266 10.198703 9.708749 7.610954 5.141586 21 H 11.586772 12.645133 12.043049 9.830013 7.475056 22 H 12.729139 13.814110 12.846985 10.464456 8.448375 23 H 11.765297 12.843227 11.553912 9.114817 7.544431 24 H 9.391013 10.459721 9.113530 6.681988 5.260393 25 H 6.957571 8.029324 7.419298 5.319795 2.824220 26 H 7.348991 8.404217 6.968229 4.528975 3.411189 27 H 5.148393 6.163765 4.592770 2.157145 2.104013 28 H 4.817819 5.882612 5.555205 3.833048 1.089681 29 H 3.399580 4.298529 4.955106 4.304612 2.659538 30 H 2.157113 2.490757 4.301820 4.962082 4.621403 11 12 13 14 15 11 C 0.000000 12 C 1.454888 0.000000 13 C 2.510541 1.353290 0.000000 14 C 3.884690 2.522573 1.463091 0.000000 15 C 4.516243 3.064530 2.531163 1.410005 0.000000 16 C 5.903940 4.450799 3.797955 2.437214 1.390867 17 C 6.664978 5.242344 4.288149 2.825969 2.421851 18 C 6.266918 4.953716 3.763637 2.442736 2.789469 19 C 4.976440 3.752075 2.471732 1.408430 2.411956 20 H 5.005138 4.007936 2.660363 2.156440 3.398644 21 H 7.125963 5.883171 4.621784 3.422107 3.876334 22 H 7.742420 6.312480 5.374635 3.912513 3.405845 23 H 6.553853 5.120100 4.674612 3.417169 2.146421 24 H 4.171975 2.794138 2.772298 2.166052 1.086098 25 H 2.747908 2.101402 1.089671 2.157146 3.455350 26 H 2.151425 1.088839 2.103357 2.765052 2.771668 27 H 1.088879 2.151236 3.411297 4.668449 5.068289 28 H 2.101128 2.746685 2.823016 4.206349 5.283572 29 H 4.007710 5.002936 5.137032 6.474898 7.585598 30 H 5.883903 7.125122 7.472217 8.864720 9.917802 16 17 18 19 20 16 C 0.000000 17 C 1.398641 0.000000 18 C 2.412353 1.395536 0.000000 19 C 2.780469 2.416157 1.393079 0.000000 20 H 3.868218 3.399621 2.150436 1.087751 0.000000 21 H 3.400769 2.157145 1.086888 2.150385 2.470789 22 H 2.160594 1.086547 2.158854 3.402676 4.298544 23 H 1.086998 2.157763 3.398948 3.867443 4.955193 24 H 2.141992 3.399409 3.875364 3.402618 4.304818 25 H 4.592998 4.818799 4.000007 2.608710 2.331337 26 H 4.119880 5.144776 5.147441 4.142747 4.632999 27 H 6.446239 7.347157 7.090434 5.861264 5.981370 28 H 6.561162 6.956656 6.191436 4.811984 4.427577 29 H 8.836585 9.144393 8.261578 6.903497 6.323955 30 H 11.213488 11.583109 10.712738 9.344589 8.748658 21 22 23 24 25 21 H 0.000000 22 H 2.490806 0.000000 23 H 4.301862 2.488835 0.000000 24 H 4.962228 4.293363 2.456790 0.000000 25 H 4.662740 5.883649 5.555106 3.831999 0.000000 26 H 6.165334 6.159987 4.589718 2.155689 3.062162 27 H 8.000364 8.402180 6.965285 4.526236 3.786655 28 H 6.820531 8.028429 7.414427 5.313085 2.241867 29 H 8.747304 10.193779 9.700818 7.602205 4.422071 30 H 11.189480 12.641335 12.035989 9.822332 6.817198 26 27 28 29 30 26 H 0.000000 27 H 2.376384 0.000000 28 H 3.785680 3.062466 0.000000 29 H 5.980647 4.635133 2.328640 0.000000 30 H 8.001060 6.168861 4.660792 2.470907 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367132 0.1527078 0.1444995 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6952828196 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000795 -0.002275 0.000027 Rot= 1.000000 0.000106 0.000001 -0.000025 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111197119 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002471 0.000002425 0.000003187 2 6 -0.000003154 0.000001785 0.000004441 3 6 0.000001827 0.000011764 -0.000012231 4 6 0.000000748 -0.000003059 0.000000882 5 6 0.000002125 -0.000003872 -0.000005296 6 6 -0.000003355 -0.000005141 -0.000000036 7 1 -0.000000229 0.000000281 -0.000000032 8 1 -0.000000226 0.000001089 0.000000365 9 1 -0.000006386 0.000001793 0.000001155 10 6 -0.000054372 0.000496524 0.000015651 11 6 0.000062591 -0.001071532 0.000007364 12 6 0.000052009 0.001068684 -0.000006908 13 6 -0.000043165 -0.000503466 -0.000024212 14 6 -0.000010870 -0.000000918 0.000014089 15 6 0.000004310 -0.000001689 -0.000008786 16 6 -0.000000469 0.000000659 0.000003424 17 6 -0.000000723 -0.000001047 -0.000001697 18 6 -0.000000741 0.000001067 0.000004382 19 6 0.000000305 0.000000692 -0.000002701 20 1 -0.000000903 -0.000000714 -0.000000154 21 1 -0.000000116 -0.000000274 -0.000000190 22 1 -0.000000899 -0.000000369 -0.000000321 23 1 0.000000443 -0.000000095 0.000000789 24 1 0.000006480 -0.000003552 0.000003150 25 1 0.000002662 0.000015330 -0.000012819 26 1 -0.000009738 0.000000099 -0.000000600 27 1 -0.000000838 0.000006220 -0.000000650 28 1 -0.000000085 -0.000011629 0.000018917 29 1 0.000000017 -0.000001687 -0.000001748 30 1 0.000000284 0.000000632 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071532 RMS 0.000176532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494200 RMS 0.000059226 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-05 DEPred=-3.72D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 1.1345D+00 2.1498D-01 Trust test= 1.00D+00 RLast= 7.17D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00224 0.01347 0.01720 0.01788 Eigenvalues --- 0.01948 0.02018 0.02046 0.02082 0.02138 Eigenvalues --- 0.02143 0.02158 0.02180 0.02223 0.02240 Eigenvalues --- 0.02381 0.02430 0.02481 0.02567 0.02577 Eigenvalues --- 0.02617 0.02677 0.02721 0.02767 0.02805 Eigenvalues --- 0.02873 0.11803 0.11945 0.12189 0.12510 Eigenvalues --- 0.13116 0.13550 0.14008 0.14255 0.14683 Eigenvalues --- 0.15456 0.15549 0.15803 0.15905 0.15984 Eigenvalues --- 0.17257 0.18891 0.20065 0.20674 0.20911 Eigenvalues --- 0.21898 0.22157 0.22275 0.22503 0.23064 Eigenvalues --- 0.23829 0.24745 0.32592 0.33009 0.33623 Eigenvalues --- 0.34826 0.34958 0.35072 0.35086 0.35118 Eigenvalues --- 0.35149 0.35188 0.35203 0.35211 0.35223 Eigenvalues --- 0.35265 0.35325 0.35431 0.35695 0.37111 Eigenvalues --- 0.38005 0.41836 0.41996 0.42331 0.42815 Eigenvalues --- 0.44741 0.45603 0.46610 0.47773 0.48584 Eigenvalues --- 0.48782 0.58559 0.590401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27353998D-07 EMin= 2.10331975D-03 Quartic linear search produced a step of 0.00797. Iteration 1 RMS(Cart)= 0.00137494 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00000 0.00000 0.00000 0.00000 2.63255 R2 2.63712 0.00000 0.00000 0.00001 0.00001 2.63713 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66159 -0.00001 0.00000 -0.00002 -0.00002 2.66158 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66434 0.00001 0.00000 0.00001 0.00001 2.66435 R7 2.76482 0.00001 0.00000 0.00002 0.00002 2.76484 R8 2.62838 0.00000 0.00000 0.00001 0.00001 2.62838 R9 2.05221 0.00001 0.00000 0.00001 0.00001 2.05222 R10 2.64303 0.00000 0.00000 0.00000 0.00000 2.64302 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55741 -0.00002 0.00000 -0.00003 -0.00002 2.55739 R14 2.05920 0.00001 0.00000 0.00000 0.00000 2.05920 R15 2.74934 -0.00002 0.00000 0.00003 0.00003 2.74937 R16 2.05768 0.00000 0.00000 -0.00001 -0.00001 2.05767 R17 2.55735 -0.00001 0.00000 -0.00001 -0.00001 2.55734 R18 2.05761 0.00001 0.00000 0.00001 0.00001 2.05762 R19 2.76484 0.00001 0.00000 0.00003 0.00002 2.76487 R20 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R21 2.66452 -0.00001 0.00000 -0.00002 -0.00002 2.66450 R22 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R23 2.62836 0.00000 0.00000 0.00000 0.00000 2.62836 R24 2.05243 -0.00001 0.00000 -0.00002 -0.00002 2.05241 R25 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63718 0.00000 0.00000 -0.00001 -0.00001 2.63717 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63254 0.00000 0.00000 0.00001 0.00001 2.63255 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A2 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A3 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11833 0.00000 0.00000 0.00000 0.00000 2.11833 A5 2.08882 0.00000 0.00000 -0.00001 -0.00001 2.08881 A6 2.07602 0.00000 0.00000 0.00001 0.00001 2.07603 A7 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 A8 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A9 2.15638 0.00000 0.00000 -0.00002 -0.00001 2.15637 A10 2.11111 0.00000 0.00000 -0.00001 -0.00001 2.11111 A11 2.09171 0.00000 0.00000 0.00001 0.00002 2.09173 A12 2.08030 0.00000 0.00000 -0.00001 -0.00001 2.08030 A13 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A14 2.08651 0.00000 0.00000 0.00000 0.00000 2.08650 A15 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 A16 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A17 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A18 2.09884 0.00000 0.00000 0.00000 0.00000 2.09883 A19 2.22030 0.00000 0.00000 0.00001 0.00001 2.22031 A20 1.99878 0.00002 -0.00001 0.00009 0.00008 1.99887 A21 2.06379 -0.00002 0.00001 -0.00010 -0.00009 2.06370 A22 2.21114 -0.00007 0.00004 -0.00028 -0.00024 2.21090 A23 2.06954 0.00003 -0.00002 0.00013 0.00012 2.06966 A24 2.00241 0.00004 -0.00002 0.00014 0.00012 2.00253 A25 2.21178 -0.00007 0.00004 -0.00033 -0.00030 2.21148 A26 2.00274 0.00003 -0.00002 0.00013 0.00011 2.00285 A27 2.06858 0.00004 -0.00002 0.00020 0.00018 2.06876 A28 2.21916 0.00001 0.00000 0.00008 0.00008 2.21924 A29 2.06430 -0.00001 0.00001 -0.00010 -0.00008 2.06422 A30 1.99943 0.00001 -0.00001 0.00002 0.00000 1.99943 A31 2.15571 0.00000 0.00000 0.00003 0.00003 2.15574 A32 2.07336 0.00000 0.00000 -0.00002 -0.00002 2.07334 A33 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 A34 2.11104 0.00000 0.00000 0.00001 0.00001 2.11105 A35 2.09163 0.00000 0.00000 0.00000 0.00001 2.09163 A36 2.08046 0.00000 0.00000 -0.00001 -0.00002 2.08044 A37 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A38 2.08646 0.00000 0.00000 0.00001 0.00000 2.08647 A39 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A40 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A41 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A42 2.10059 0.00000 0.00000 0.00001 0.00001 2.10059 A43 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A44 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A45 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A46 2.11827 0.00000 0.00000 0.00000 0.00001 2.11827 A47 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A48 2.08876 0.00000 0.00000 0.00000 0.00000 2.08875 D1 -0.00231 0.00000 0.00000 -0.00003 -0.00003 -0.00234 D2 -3.13909 0.00000 0.00000 -0.00010 -0.00010 -3.13920 D3 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D4 0.00260 0.00000 0.00000 -0.00007 -0.00007 0.00253 D5 -0.00369 0.00000 0.00000 0.00008 0.00009 -0.00360 D6 -3.13999 0.00000 0.00000 0.00002 0.00002 -3.13996 D7 3.13781 0.00000 0.00000 0.00005 0.00005 3.13785 D8 0.00151 0.00000 0.00000 -0.00001 -0.00001 0.00149 D9 0.00959 0.00000 0.00000 -0.00006 -0.00006 0.00952 D10 -3.13378 0.00000 0.00000 -0.00020 -0.00020 -3.13398 D11 -3.13677 0.00000 0.00000 0.00001 0.00001 -3.13677 D12 0.00304 0.00000 0.00000 -0.00013 -0.00013 0.00291 D13 -0.01116 0.00000 0.00001 0.00010 0.00011 -0.01105 D14 3.11918 0.00000 0.00001 0.00014 0.00016 3.11933 D15 3.13230 0.00000 0.00000 0.00025 0.00025 3.13255 D16 -0.02054 0.00000 0.00001 0.00029 0.00030 -0.02025 D17 3.00981 0.00000 0.00006 0.00039 0.00045 3.01026 D18 -0.10427 0.00000 0.00005 0.00009 0.00014 -0.10413 D19 -0.13367 0.00000 0.00006 0.00024 0.00031 -0.13337 D20 3.03543 0.00000 0.00005 -0.00005 0.00000 3.03543 D21 0.00551 0.00000 0.00000 -0.00005 -0.00006 0.00545 D22 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14069 D23 -3.12490 0.00000 -0.00001 -0.00009 -0.00010 -3.12500 D24 0.01029 0.00000 -0.00001 -0.00005 -0.00006 0.01024 D25 0.00210 0.00000 0.00000 -0.00004 -0.00004 0.00206 D26 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D27 -3.13307 0.00000 0.00000 -0.00009 -0.00009 -3.13316 D28 0.00324 0.00000 0.00000 -0.00003 -0.00003 0.00321 D29 3.11564 0.00013 0.00014 0.00007 0.00021 3.11585 D30 -0.04120 -0.00013 -0.00005 -0.00010 -0.00016 -0.04136 D31 -0.05437 0.00014 0.00015 0.00038 0.00053 -0.05384 D32 3.07197 -0.00012 -0.00004 0.00021 0.00016 3.07213 D33 -0.25133 -0.00049 0.00000 0.00000 0.00000 -0.25133 D34 2.90455 -0.00024 0.00018 0.00029 0.00047 2.90502 D35 2.90501 -0.00025 0.00018 0.00017 0.00036 2.90537 D36 -0.22230 0.00000 0.00037 0.00046 0.00083 -0.22147 D37 3.11270 0.00014 0.00013 0.00055 0.00068 3.11338 D38 -0.05684 0.00014 0.00014 0.00076 0.00090 -0.05594 D39 -0.04366 -0.00012 -0.00006 0.00024 0.00018 -0.04347 D40 3.06999 -0.00012 -0.00005 0.00046 0.00041 3.07040 D41 -0.14216 0.00000 0.00007 0.00103 0.00110 -0.14105 D42 3.00250 0.00000 0.00007 0.00091 0.00098 3.00349 D43 3.02650 0.00000 0.00006 0.00083 0.00088 3.02738 D44 -0.11203 0.00000 0.00006 0.00071 0.00076 -0.11126 D45 3.13342 0.00000 0.00001 -0.00006 -0.00005 3.13337 D46 -0.02006 0.00000 0.00001 0.00005 0.00006 -0.01999 D47 -0.01121 0.00000 0.00001 0.00006 0.00007 -0.01114 D48 3.11850 0.00000 0.00001 0.00017 0.00018 3.11868 D49 -3.13459 0.00000 -0.00001 0.00006 0.00005 -3.13454 D50 0.00231 0.00000 0.00000 0.00005 0.00004 0.00236 D51 0.00989 0.00000 0.00000 -0.00006 -0.00006 0.00983 D52 -3.13639 0.00000 0.00000 -0.00007 -0.00007 -3.13646 D53 0.00544 0.00000 0.00000 -0.00004 -0.00004 0.00539 D54 3.14042 0.00000 0.00000 0.00002 0.00002 3.14044 D55 -3.12435 0.00000 -0.00001 -0.00014 -0.00015 -3.12450 D56 0.01063 0.00000 0.00000 -0.00008 -0.00009 0.01054 D57 0.00205 0.00000 0.00000 0.00000 0.00000 0.00206 D58 3.13820 0.00000 0.00000 0.00004 0.00004 3.13824 D59 -3.13290 0.00000 0.00000 -0.00006 -0.00006 -3.13296 D60 0.00325 0.00000 0.00000 -0.00002 -0.00002 0.00323 D61 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D62 3.13773 0.00000 0.00000 0.00003 0.00003 3.13777 D63 -3.13954 0.00000 0.00000 -0.00003 -0.00003 -3.13957 D64 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00159 D65 -0.00272 0.00000 0.00000 0.00002 0.00002 -0.00270 D66 -3.13960 0.00000 0.00000 0.00003 0.00003 -3.13957 D67 3.13933 0.00000 0.00000 0.00000 0.00000 3.13932 D68 0.00245 0.00000 0.00000 0.00001 0.00000 0.00246 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005466 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-6.577198D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740993 0.327744 0.138309 2 6 0 2.602953 0.355986 1.524250 3 6 0 1.377556 0.045890 2.145507 4 6 0 0.293381 -0.307024 1.316125 5 6 0 0.430236 -0.333556 -0.067752 6 6 0 1.653646 -0.015437 -0.666272 7 1 0 1.756943 -0.040295 -1.747615 8 1 0 -0.420539 -0.609796 -0.685355 9 1 0 -0.661830 -0.572914 1.759119 10 6 0 1.293982 0.102918 3.605093 11 6 0 0.182176 -0.020701 4.366710 12 6 0 0.116654 0.008241 5.819849 13 6 0 1.155827 -0.107927 6.678924 14 6 0 1.105516 -0.047599 8.139918 15 6 0 -0.049724 0.309746 8.865040 16 6 0 -0.040599 0.340435 10.255540 17 6 0 1.121972 0.022143 10.964985 18 6 0 2.278007 -0.325442 10.264788 19 6 0 2.268037 -0.357625 8.872112 20 1 0 3.172429 -0.631313 8.333251 21 1 0 3.189469 -0.571638 10.803258 22 1 0 1.125506 0.050424 12.051158 23 1 0 -0.943959 0.620262 10.791452 24 1 0 -0.959513 0.576305 8.335121 25 1 0 2.147997 -0.290581 6.267076 26 1 0 -0.885869 0.123360 6.228842 27 1 0 -0.778950 -0.142228 3.869606 28 1 0 2.243634 0.290220 4.105580 29 1 0 3.454266 0.626577 2.144905 30 1 0 3.698484 0.573824 -0.313324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.442795 1.408446 0.000000 4 C 2.789441 2.411850 1.409914 0.000000 5 C 2.412338 2.780402 2.437194 1.390881 0.000000 6 C 1.395510 2.416097 2.825967 2.421826 1.398627 7 H 2.158823 3.402627 3.912514 3.405827 2.160576 8 H 3.398925 3.867376 3.417141 2.146456 1.086996 9 H 3.875230 3.402473 2.165943 1.085988 2.141812 10 C 3.763373 2.471307 1.463088 2.531527 3.798205 11 C 4.954627 3.752551 2.523313 3.066010 4.452401 12 C 6.266509 4.975418 3.884853 4.518203 5.905846 13 C 6.744049 5.374016 4.541441 5.435353 6.789332 14 C 8.175659 6.795017 6.001308 6.876846 8.240365 15 C 9.162110 7.805513 6.874509 7.581837 8.968778 16 C 10.492653 9.122720 8.238358 8.969052 10.355979 17 C 10.951325 9.562021 8.823212 9.689965 11.060123 18 C 10.158079 8.773080 8.177494 9.166114 10.496462 19 C 8.773410 7.390026 6.797278 7.809915 9.126843 20 H 8.262142 6.903735 6.478298 7.591715 8.842236 21 H 10.712196 9.343686 8.866849 9.922854 11.218240 22 H 12.025085 10.634473 9.908858 10.773168 12.144910 23 H 11.276253 9.926301 8.970601 9.600661 10.987288 24 H 8.996847 7.689452 6.637360 7.184450 8.565485 25 H 6.188356 4.808268 4.206438 5.286945 6.563734 26 H 7.091579 5.861671 4.669338 5.070568 6.448877 27 H 5.151063 4.145622 2.767385 2.774405 4.123291 28 H 3.998501 2.607048 2.156773 3.455611 4.592843 29 H 2.150461 1.087734 2.156368 3.398482 3.868134 30 H 1.086885 2.150423 3.422174 3.876303 3.400748 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.157747 2.488806 0.000000 9 H 3.399225 4.293172 2.456631 0.000000 10 C 4.288115 5.374600 4.674985 2.773007 0.000000 11 C 5.243679 6.313893 5.121881 2.795857 1.353313 12 C 6.665784 7.743347 6.556541 4.175321 2.510022 13 C 7.362627 8.448222 7.547808 5.265412 3.084149 14 C 8.823291 9.908971 8.973870 6.641841 4.541234 15 C 9.687783 10.771027 9.601725 7.186646 5.432805 16 C 11.058168 12.142974 10.988652 8.567923 6.787191 17 C 11.643463 12.728601 11.768989 9.395957 7.362345 18 C 10.953264 12.027079 11.281340 9.002793 6.745616 19 C 9.564274 10.636753 9.931627 7.695787 5.376093 20 H 9.147536 10.196899 9.707993 7.610792 5.140344 21 H 11.585259 12.643530 12.042501 9.830002 7.474053 22 H 12.728562 13.813510 12.846981 10.464663 8.447908 23 H 11.765675 12.843652 11.554398 9.115168 7.544519 24 H 9.391690 10.460444 9.114073 6.682299 5.260751 25 H 6.956393 8.028128 7.418597 5.319447 2.823179 26 H 7.349218 8.404469 6.968513 4.529174 3.411192 27 H 5.148572 6.163953 4.592902 2.157166 2.104069 28 H 4.817892 5.882686 5.555259 3.833092 1.089682 29 H 3.399578 4.298527 4.955109 4.304632 2.659548 30 H 2.157119 2.490766 4.301827 4.962093 4.621404 11 12 13 14 15 11 C 0.000000 12 C 1.454904 0.000000 13 C 2.510366 1.353287 0.000000 14 C 3.884633 2.522634 1.463104 0.000000 15 C 4.516409 3.064600 2.531187 1.409992 0.000000 16 C 5.904097 4.450891 3.797979 2.437213 1.390868 17 C 6.665004 5.242450 4.288168 2.825976 2.421850 18 C 6.266793 4.953814 3.763645 2.442746 2.789461 19 C 4.976242 3.752148 2.471727 1.408432 2.411939 20 H 5.004788 4.007989 2.660341 2.156439 3.398626 21 H 7.125762 5.883265 4.621781 3.422113 3.876325 22 H 7.742459 6.312588 5.374653 3.912520 3.405842 23 H 6.554107 5.120185 4.674639 3.417165 2.146424 24 H 4.172308 2.794177 2.772332 2.166034 1.086086 25 H 2.747486 2.101348 1.089670 2.157160 3.455400 26 H 2.151513 1.088843 2.103471 2.765330 2.771898 27 H 1.088872 2.151324 3.411276 4.668589 5.068571 28 H 2.101064 2.746321 2.822046 4.205391 5.283213 29 H 4.007738 5.002721 5.136112 6.473895 7.585417 30 H 5.883928 7.124971 7.471373 8.863800 9.917720 16 17 18 19 20 16 C 0.000000 17 C 1.398640 0.000000 18 C 2.412346 1.395532 0.000000 19 C 2.780460 2.416155 1.393083 0.000000 20 H 3.868208 3.399618 2.150437 1.087750 0.000000 21 H 3.400766 2.157145 1.086887 2.150387 2.470786 22 H 2.160591 1.086547 2.158855 3.402677 4.298545 23 H 1.086998 2.157760 3.398941 3.867434 4.955183 24 H 2.141972 3.399391 3.875345 3.402596 4.304798 25 H 4.593035 4.818804 3.999977 2.608662 2.331231 26 H 4.120182 5.145165 5.147854 4.143108 4.633341 27 H 6.446570 7.347443 7.090620 5.861364 5.981364 28 H 6.560659 6.955676 6.189997 4.810419 4.425504 29 H 8.836196 9.143236 8.259687 6.901530 6.321183 30 H 11.213211 11.582013 10.710877 9.342698 8.745991 21 22 23 24 25 21 H 0.000000 22 H 2.490815 0.000000 23 H 4.301859 2.488827 0.000000 24 H 4.962209 4.293342 2.456773 0.000000 25 H 4.662681 5.883653 5.555159 3.832090 0.000000 26 H 6.165767 6.160382 4.589955 2.155689 3.062214 27 H 8.000516 8.402491 6.965670 4.526557 3.786408 28 H 6.818819 8.027448 7.414213 5.313287 2.240211 29 H 8.744879 10.192592 9.700886 7.602812 4.420387 30 H 11.187027 12.640197 12.036215 9.823062 6.815635 26 27 28 29 30 26 H 0.000000 27 H 2.376544 0.000000 28 H 3.785482 3.062467 0.000000 29 H 5.980681 4.635275 2.328736 0.000000 30 H 8.001197 6.169040 4.660872 2.470893 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3361902 0.1527300 0.1445095 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7084650870 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000011 0.000012 -0.000006 Rot= 1.000000 0.000004 0.000001 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111197186 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000179 0.000000034 0.000000496 2 6 0.000000424 0.000000356 -0.000000392 3 6 0.000000215 -0.000000658 0.000000597 4 6 0.000000305 0.000000343 -0.000000086 5 6 -0.000000328 -0.000000522 0.000000106 6 6 0.000000177 0.000000402 -0.000000159 7 1 0.000000258 -0.000000011 0.000000094 8 1 0.000000092 0.000000139 -0.000000065 9 1 -0.000000298 -0.000000041 0.000000182 10 6 -0.000061363 0.000480216 -0.000012378 11 6 0.000062082 -0.001013412 0.000023056 12 6 0.000058258 0.001012785 -0.000017235 13 6 -0.000058031 -0.000481460 0.000006370 14 6 -0.000000605 0.000000426 0.000000718 15 6 0.000000254 0.000000360 -0.000001250 16 6 0.000000182 0.000000182 0.000000755 17 6 -0.000000931 0.000000640 0.000000378 18 6 0.000000804 -0.000000419 -0.000000673 19 6 -0.000000075 -0.000000840 -0.000000205 20 1 0.000000119 0.000000015 -0.000000096 21 1 -0.000000098 0.000000125 0.000000087 22 1 -0.000000259 -0.000000277 0.000000042 23 1 -0.000000150 0.000000007 0.000000230 24 1 -0.000000588 -0.000000909 -0.000000796 25 1 0.000000376 0.000001499 0.000000142 26 1 -0.000000579 0.000001544 0.000000093 27 1 -0.000000207 -0.000000138 -0.000000126 28 1 -0.000000026 -0.000000449 0.000000148 29 1 0.000000000 0.000000002 0.000000018 30 1 0.000000170 0.000000061 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013412 RMS 0.000167683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000487309 RMS 0.000057323 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.72D-08 DEPred=-6.58D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.72D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00208 0.00223 0.01347 0.01715 0.01796 Eigenvalues --- 0.01946 0.02017 0.02046 0.02083 0.02135 Eigenvalues --- 0.02140 0.02156 0.02180 0.02211 0.02239 Eigenvalues --- 0.02371 0.02431 0.02482 0.02567 0.02576 Eigenvalues --- 0.02617 0.02677 0.02722 0.02768 0.02802 Eigenvalues --- 0.02868 0.11803 0.11945 0.12189 0.12512 Eigenvalues --- 0.13116 0.13549 0.14009 0.14256 0.14681 Eigenvalues --- 0.15456 0.15541 0.15803 0.15905 0.15984 Eigenvalues --- 0.17264 0.18944 0.19978 0.20663 0.20922 Eigenvalues --- 0.21927 0.22174 0.22287 0.22545 0.23090 Eigenvalues --- 0.23836 0.24751 0.32522 0.33012 0.33623 Eigenvalues --- 0.34828 0.34955 0.35072 0.35087 0.35118 Eigenvalues --- 0.35150 0.35188 0.35203 0.35213 0.35224 Eigenvalues --- 0.35258 0.35325 0.35433 0.35674 0.37148 Eigenvalues --- 0.38060 0.41838 0.42029 0.42329 0.42812 Eigenvalues --- 0.44747 0.45606 0.46609 0.47778 0.48584 Eigenvalues --- 0.48779 0.58556 0.590321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53622210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02350 -0.02350 Iteration 1 RMS(Cart)= 0.00009162 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00000 0.00000 0.00000 0.00000 2.63255 R2 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66158 0.00000 0.00000 0.00000 0.00000 2.66158 R5 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R6 2.66435 0.00000 0.00000 0.00000 0.00000 2.66435 R7 2.76484 0.00000 0.00000 0.00000 0.00000 2.76483 R8 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R9 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R10 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R13 2.55739 0.00000 0.00000 0.00000 0.00000 2.55739 R14 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R15 2.74937 0.00000 0.00000 0.00000 0.00000 2.74937 R16 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R17 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R18 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R19 2.76487 0.00000 0.00000 0.00000 0.00000 2.76487 R20 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R21 2.66450 0.00000 0.00000 0.00000 0.00000 2.66450 R22 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R23 2.62836 0.00000 0.00000 0.00000 0.00000 2.62836 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63717 0.00000 0.00000 0.00000 0.00000 2.63718 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R29 2.63255 0.00000 0.00000 0.00000 0.00000 2.63255 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 A1 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A2 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 2.11833 0.00000 0.00000 0.00000 0.00000 2.11833 A5 2.08881 0.00000 0.00000 0.00000 0.00000 2.08882 A6 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A7 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A8 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A9 2.15637 0.00000 0.00000 0.00000 0.00000 2.15636 A10 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A11 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A12 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A13 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A14 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A15 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A16 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A17 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A18 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A19 2.22031 0.00000 0.00000 0.00000 0.00000 2.22031 A20 1.99887 0.00000 0.00000 0.00000 0.00000 1.99887 A21 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A22 2.21090 0.00000 -0.00001 0.00000 0.00000 2.21090 A23 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 A24 2.00253 0.00000 0.00000 0.00000 0.00000 2.00253 A25 2.21148 0.00000 -0.00001 0.00001 0.00000 2.21149 A26 2.00285 0.00000 0.00000 -0.00001 0.00000 2.00284 A27 2.06876 0.00000 0.00000 0.00000 0.00000 2.06877 A28 2.21924 0.00000 0.00000 -0.00001 0.00000 2.21923 A29 2.06422 0.00000 0.00000 0.00001 0.00001 2.06422 A30 1.99943 0.00000 0.00000 0.00000 0.00000 1.99943 A31 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A32 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 A33 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A34 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A35 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A36 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A37 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A38 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A39 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A40 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A41 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A43 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A44 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A45 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A46 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A47 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A48 2.08875 0.00000 0.00000 0.00000 0.00000 2.08876 D1 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D2 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D3 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D4 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D5 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D6 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D7 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 0.00952 0.00000 0.00000 0.00000 0.00000 0.00952 D10 -3.13398 0.00000 0.00000 0.00001 0.00001 -3.13397 D11 -3.13677 0.00000 0.00000 0.00000 0.00000 -3.13677 D12 0.00291 0.00000 0.00000 0.00001 0.00001 0.00292 D13 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D14 3.11933 0.00000 0.00000 0.00000 0.00001 3.11934 D15 3.13255 0.00000 0.00001 -0.00001 -0.00001 3.13255 D16 -0.02025 0.00000 0.00001 -0.00001 -0.00001 -0.02025 D17 3.01026 0.00000 0.00001 -0.00002 -0.00001 3.01025 D18 -0.10413 0.00000 0.00000 -0.00002 -0.00002 -0.10414 D19 -0.13337 0.00000 0.00001 -0.00001 0.00000 -0.13337 D20 3.03543 0.00000 0.00000 -0.00001 -0.00001 3.03543 D21 0.00545 0.00000 0.00000 0.00000 -0.00001 0.00545 D22 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D23 -3.12500 0.00000 0.00000 0.00000 -0.00001 -3.12501 D24 0.01024 0.00000 0.00000 0.00000 0.00000 0.01023 D25 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D26 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D29 3.11585 0.00012 0.00000 0.00002 0.00002 3.11587 D30 -0.04136 -0.00012 0.00000 0.00001 0.00001 -0.04135 D31 -0.05384 0.00012 0.00001 0.00002 0.00003 -0.05381 D32 3.07213 -0.00012 0.00000 0.00001 0.00001 3.07215 D33 -0.25133 -0.00049 0.00000 0.00000 0.00000 -0.25133 D34 2.90502 -0.00025 0.00001 -0.00002 -0.00001 2.90501 D35 2.90537 -0.00025 0.00001 0.00001 0.00001 2.90538 D36 -0.22147 -0.00001 0.00002 -0.00002 0.00000 -0.22147 D37 3.11338 0.00012 0.00002 0.00001 0.00002 3.11340 D38 -0.05594 0.00012 0.00002 0.00004 0.00006 -0.05588 D39 -0.04347 -0.00012 0.00000 0.00003 0.00004 -0.04344 D40 3.07040 -0.00012 0.00001 0.00006 0.00007 3.07047 D41 -0.14105 0.00000 0.00003 0.00011 0.00013 -0.14092 D42 3.00349 0.00000 0.00002 0.00010 0.00012 3.00361 D43 3.02738 0.00000 0.00002 0.00008 0.00010 3.02748 D44 -0.11126 0.00000 0.00002 0.00007 0.00009 -0.11117 D45 3.13337 0.00000 0.00000 0.00001 0.00001 3.13338 D46 -0.01999 0.00000 0.00000 0.00003 0.00004 -0.01996 D47 -0.01114 0.00000 0.00000 0.00002 0.00002 -0.01112 D48 3.11868 0.00000 0.00000 0.00004 0.00004 3.11873 D49 -3.13454 0.00000 0.00000 -0.00001 -0.00001 -3.13455 D50 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D51 0.00983 0.00000 0.00000 -0.00002 -0.00002 0.00981 D52 -3.13646 0.00000 0.00000 -0.00001 -0.00001 -3.13647 D53 0.00539 0.00000 0.00000 -0.00001 -0.00001 0.00538 D54 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D55 -3.12450 0.00000 0.00000 -0.00003 -0.00003 -3.12453 D56 0.01054 0.00000 0.00000 -0.00002 -0.00002 0.01052 D57 0.00206 0.00000 0.00000 -0.00001 -0.00001 0.00205 D58 3.13824 0.00000 0.00000 0.00001 0.00001 3.13825 D59 -3.13296 0.00000 0.00000 -0.00001 -0.00002 -3.13298 D60 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D61 -0.00339 0.00000 0.00000 0.00001 0.00001 -0.00338 D62 3.13777 0.00000 0.00000 0.00000 0.00001 3.13777 D63 -3.13957 0.00000 0.00000 -0.00001 -0.00001 -3.13958 D64 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00158 D65 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D66 -3.13957 0.00000 0.00000 -0.00001 -0.00001 -3.13958 D67 3.13932 0.00000 0.00000 0.00001 0.00001 3.13933 D68 0.00246 0.00000 0.00000 0.00000 0.00000 0.00245 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.545305D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4631 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3533 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3533 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0888 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4631 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0897 -DE/DX = 0.0 ! ! R21 R(14,15) 1.41 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4084 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0908 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7425 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3712 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6803 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6884 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7608 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5507 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9574 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8474 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.498 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5477 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9533 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3913 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3538 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2542 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2145 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.5265 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.2415 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.6753 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.5828 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.7365 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.7087 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.7547 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.5315 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.153 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.2709 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.5591 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.515 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7936 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6911 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9543 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8418 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.2005 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4999 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5457 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9533 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3894 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2547 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3551 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.094 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1671 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7389 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3682 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9545 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6768 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1339 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8628 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.874 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2063 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9065 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.7858 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0856 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5457 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5639 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7234 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.167 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.6331 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.7246 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4821 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.1601 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 172.4751 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -5.966 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -7.6413 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 173.9176 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3125 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9484 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.0494 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5865 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1178 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8184 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5167 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1839 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.5252 -DE/DX = 0.0001 ! ! D30 D(3,10,11,27) -2.3698 -DE/DX = -0.0001 ! ! D31 D(28,10,11,12) -3.0847 -DE/DX = 0.0001 ! ! D32 D(28,10,11,27) 176.0203 -DE/DX = -0.0001 ! ! D33 D(10,11,12,13) -14.4 -DE/DX = -0.0005 ! ! D34 D(10,11,12,26) 166.4455 -DE/DX = -0.0002 ! ! D35 D(27,11,12,13) 166.4653 -DE/DX = -0.0002 ! ! D36 D(27,11,12,26) -12.6891 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.3833 -DE/DX = 0.0001 ! ! D38 D(11,12,13,25) -3.205 -DE/DX = 0.0001 ! ! D39 D(26,12,13,14) -2.4907 -DE/DX = -0.0001 ! ! D40 D(26,12,13,25) 175.921 -DE/DX = -0.0001 ! ! D41 D(12,13,14,15) -8.0818 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 172.087 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 173.4562 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -6.375 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.5289 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -1.1456 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.6382 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.6873 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.596 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1351 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.563 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7059 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.309 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9337 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.0207 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.6039 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1178 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8081 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.5053 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.185 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1943 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.7809 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.8843 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0909 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1549 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.8841 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8699 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01275106 RMS(Int)= 0.00369525 Iteration 2 RMS(Cart)= 0.00015705 RMS(Int)= 0.00369491 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00369491 Iteration 1 RMS(Cart)= 0.00646795 RMS(Int)= 0.00187834 Iteration 2 RMS(Cart)= 0.00328545 RMS(Int)= 0.00209990 Iteration 3 RMS(Cart)= 0.00166957 RMS(Int)= 0.00235243 Iteration 4 RMS(Cart)= 0.00084857 RMS(Int)= 0.00250605 Iteration 5 RMS(Cart)= 0.00043132 RMS(Int)= 0.00258938 Iteration 6 RMS(Cart)= 0.00021924 RMS(Int)= 0.00263294 Iteration 7 RMS(Cart)= 0.00011145 RMS(Int)= 0.00265538 Iteration 8 RMS(Cart)= 0.00005665 RMS(Int)= 0.00266686 Iteration 9 RMS(Cart)= 0.00002880 RMS(Int)= 0.00267271 Iteration 10 RMS(Cart)= 0.00001464 RMS(Int)= 0.00267569 Iteration 11 RMS(Cart)= 0.00000744 RMS(Int)= 0.00267721 Iteration 12 RMS(Cart)= 0.00000378 RMS(Int)= 0.00267798 Iteration 13 RMS(Cart)= 0.00000192 RMS(Int)= 0.00267837 Iteration 14 RMS(Cart)= 0.00000098 RMS(Int)= 0.00267857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749427 0.301880 0.143583 2 6 0 2.609679 0.327171 1.529410 3 6 0 1.376755 0.041119 2.147346 4 6 0 0.286553 -0.284586 1.314700 5 6 0 0.425151 -0.308154 -0.069058 6 6 0 1.656224 -0.014135 -0.664226 7 1 0 1.760794 -0.036595 -1.745498 8 1 0 -0.430395 -0.563185 -0.689220 9 1 0 -0.674982 -0.531546 1.755002 10 6 0 1.291957 0.093700 3.607028 11 6 0 0.176410 -0.008976 4.366306 12 6 0 0.110978 -0.003344 5.819743 13 6 0 1.153961 -0.098659 6.676787 14 6 0 1.104865 -0.042822 8.138001 15 6 0 -0.056747 0.287259 8.865907 16 6 0 -0.045883 0.314955 10.256458 17 6 0 1.124687 0.020778 10.963192 18 6 0 2.286918 -0.299602 10.260231 19 6 0 2.275239 -0.328802 8.867503 20 1 0 3.184533 -0.581221 8.326475 21 1 0 3.204545 -0.526855 10.796584 22 1 0 1.129483 0.046633 12.049421 23 1 0 -0.954289 0.573532 10.794549 24 1 0 -0.973146 0.534855 8.338150 25 1 0 2.149211 -0.258509 6.262842 26 1 0 -0.891626 0.104030 6.230648 27 1 0 -0.784707 -0.122634 3.867321 28 1 0 2.244623 0.258159 4.109853 29 1 0 3.465634 0.576531 2.152600 30 1 0 3.712824 0.529025 -0.305440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.442803 1.408465 0.000000 4 C 2.789481 2.411900 1.409938 0.000000 5 C 2.412388 2.780450 2.437210 1.390881 0.000000 6 C 1.395533 2.416113 2.825967 2.421835 1.398647 7 H 2.158840 3.402639 3.912514 3.405833 2.160588 8 H 3.398995 3.867442 3.417175 2.146468 1.087015 9 H 3.875286 3.402541 2.165988 1.086004 2.141820 10 C 3.763377 2.471315 1.463088 2.531543 3.798217 11 C 4.954638 3.752570 2.523316 3.066007 4.452397 12 C 6.266846 4.975913 3.884671 4.517227 5.905048 13 C 6.737113 5.366185 4.537070 5.434974 6.788334 14 C 8.169095 6.787845 5.997409 6.876447 8.239432 15 C 9.162628 7.806127 6.874196 7.580607 8.967739 16 C 10.492100 9.122145 8.237511 8.967999 10.355019 17 C 10.944530 9.554859 8.819472 9.689640 11.059299 18 C 10.145061 8.759239 8.170887 9.166473 10.495736 19 C 8.759531 7.374941 6.790038 7.810356 9.126082 20 H 8.241899 6.881550 6.468153 7.592844 8.841591 21 H 10.694875 9.325436 8.858484 9.923684 11.217622 22 H 12.018250 10.627338 9.905163 10.772858 12.144113 23 H 11.279822 9.930024 8.971697 9.599146 10.986273 24 H 9.003485 7.696669 6.640170 7.182421 8.564289 25 H 6.174108 4.791704 4.198067 5.287181 6.562606 26 H 7.095687 5.866053 4.671495 5.070077 6.449039 27 H 5.151362 4.146084 2.767137 2.773031 4.122287 28 H 3.998504 2.607052 2.156788 3.455647 4.592874 29 H 2.150473 1.087752 2.156411 3.398552 3.868200 30 H 1.086900 2.150430 3.422197 3.876358 3.400815 6 7 8 9 10 6 C 0.000000 7 H 1.086550 0.000000 8 H 2.157791 2.488841 0.000000 9 H 3.399249 4.293190 2.456633 0.000000 10 C 4.288115 5.374600 4.675013 2.773045 0.000000 11 C 5.243675 6.313889 5.121885 2.795864 1.353326 12 C 6.665564 7.743118 6.555388 4.173589 2.510027 13 C 7.358660 8.444346 7.548777 5.268433 3.078874 14 C 8.819525 9.905243 8.974834 6.644500 4.536889 15 C 9.687545 10.770806 9.600173 7.184541 5.432520 16 C 11.057432 12.142266 10.987577 8.566626 6.786287 17 C 11.639613 12.724729 11.770217 9.398650 7.358427 18 C 10.946370 12.020130 11.284669 9.009194 6.738676 19 C 9.556989 10.629479 9.935107 7.702764 5.368235 20 H 9.137287 10.186673 9.713434 7.621193 5.129380 21 H 11.576284 12.634422 12.047316 9.838748 7.465440 22 H 12.724698 13.809608 12.848271 10.467351 8.444087 23 H 11.767058 12.845105 11.551777 9.111126 7.545616 24 H 9.394559 10.463314 9.110087 6.675623 5.263917 25 H 6.948886 8.020824 7.421480 5.326465 2.812878 26 H 7.351516 8.406784 6.967244 4.525737 3.413433 27 H 5.148284 6.163661 4.591480 2.154330 2.104064 28 H 4.817903 5.882696 5.555307 3.833151 1.089703 29 H 3.399612 4.298555 4.955193 4.304721 2.659579 30 H 2.157164 2.490807 4.301916 4.962164 4.621419 11 12 13 14 15 11 C 0.000000 12 C 1.454919 0.000000 13 C 2.510372 1.353300 0.000000 14 C 3.884438 2.522636 1.463105 0.000000 15 C 4.515365 3.064588 2.531204 1.410015 0.000000 16 C 5.903239 4.450883 3.797993 2.437229 1.390869 17 C 6.664759 5.242448 4.288169 2.825976 2.421859 18 C 6.267141 4.953829 3.763648 2.442754 2.789501 19 C 4.976760 3.752171 2.471734 1.408451 2.411990 20 H 5.005917 4.008041 2.660369 2.156482 3.398697 21 H 7.126449 5.883296 4.621794 3.422135 3.876380 22 H 7.742202 6.312586 5.374654 3.912520 3.405848 23 H 6.552870 5.120183 4.674668 3.417200 2.146437 24 H 4.170464 2.794164 2.772372 2.166079 1.086102 25 H 2.747919 2.101390 1.089691 2.157175 3.455440 26 H 2.151567 1.088847 2.103461 2.765057 2.770412 27 H 1.088875 2.151380 3.413518 4.670713 5.067919 28 H 2.101103 2.746734 2.811763 4.197096 5.283673 29 H 4.007782 5.003790 5.125230 6.463889 7.586787 30 H 5.883952 7.125628 7.462792 8.855516 9.918756 16 17 18 19 20 16 C 0.000000 17 C 1.398659 0.000000 18 C 2.412397 1.395557 0.000000 19 C 2.780509 2.416173 1.393084 0.000000 20 H 3.868275 3.399654 2.150450 1.087769 0.000000 21 H 3.400833 2.157191 1.086903 2.150393 2.470788 22 H 2.160601 1.086547 2.158873 3.402692 4.298576 23 H 1.087017 2.157804 3.399012 3.867501 4.955269 24 H 2.141980 3.399415 3.875401 3.402664 4.304887 25 H 4.593068 4.818812 3.999972 2.608656 2.331227 26 H 4.119091 5.144844 5.148165 4.143595 4.634343 27 H 6.446582 7.349676 7.094752 5.865799 5.987422 28 H 6.559756 6.948299 6.175762 4.793818 4.400896 29 H 8.835819 9.133205 8.239579 6.879432 6.287777 30 H 11.212823 11.573195 10.693607 9.324451 8.719042 21 22 23 24 25 21 H 0.000000 22 H 2.490858 0.000000 23 H 4.301948 2.488861 0.000000 24 H 4.962281 4.293360 2.456776 0.000000 25 H 4.662678 5.883660 5.555212 3.832159 0.000000 26 H 6.166394 6.160056 4.588415 2.152630 3.062542 27 H 8.005762 8.404733 6.964187 4.522844 3.790100 28 H 6.800740 8.020287 7.417389 5.320628 2.216169 29 H 8.718033 10.182606 9.706648 7.613510 4.395947 30 H 11.163699 12.631268 12.041332 9.832090 6.797604 26 27 28 29 30 26 H 0.000000 27 H 2.376579 0.000000 28 H 3.789140 3.062787 0.000000 29 H 5.986606 4.636216 2.328749 0.000000 30 H 8.006375 6.169633 4.660880 2.470895 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3335173 0.1529530 0.1445244 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8160853081 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000371 -0.001534 -0.000021 Rot= 1.000000 0.000080 0.000001 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111086777 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005049 -0.000011305 0.000005502 2 6 0.000009555 -0.000009050 -0.000022372 3 6 -0.000010432 0.000198836 0.000088064 4 6 -0.000007211 -0.000016720 -0.000016538 5 6 0.000009038 -0.000012845 0.000010195 6 6 -0.000000268 0.000005163 0.000007082 7 1 0.000000367 0.000001296 0.000000853 8 1 0.000012141 0.000002984 0.000006466 9 1 0.000003743 0.000024366 -0.000015632 10 6 -0.000158033 0.000998556 -0.000211777 11 6 0.000209606 -0.003715895 0.000048284 12 6 0.000184962 0.003721269 -0.000032223 13 6 -0.000169851 -0.001004831 0.000187066 14 6 -0.000016030 -0.000199131 -0.000086547 15 6 -0.000002033 0.000006859 0.000009360 16 6 0.000009547 0.000009657 -0.000005537 17 6 0.000004481 -0.000004525 -0.000006523 18 6 -0.000001512 0.000019525 0.000000655 19 6 0.000009827 0.000010285 0.000022222 20 1 -0.000013068 -0.000001970 0.000005521 21 1 -0.000011233 0.000001716 -0.000002552 22 1 0.000000196 -0.000001288 -0.000001320 23 1 0.000012045 -0.000003404 -0.000005753 24 1 0.000009550 -0.000021842 0.000017654 25 1 -0.000001648 0.000015024 0.000154504 26 1 -0.000029980 -0.000620971 -0.000031427 27 1 -0.000030938 0.000622292 0.000028784 28 1 -0.000002598 -0.000014621 -0.000147418 29 1 -0.000014509 0.000002613 -0.000008357 30 1 -0.000010763 -0.000002042 0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721269 RMS 0.000585011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234508 RMS 0.000189949 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.00223 0.01348 0.01715 0.01796 Eigenvalues --- 0.01946 0.02017 0.02046 0.02083 0.02135 Eigenvalues --- 0.02140 0.02156 0.02180 0.02211 0.02238 Eigenvalues --- 0.02371 0.02431 0.02482 0.02567 0.02576 Eigenvalues --- 0.02617 0.02676 0.02723 0.02767 0.02802 Eigenvalues --- 0.02868 0.11786 0.11945 0.12188 0.12513 Eigenvalues --- 0.13115 0.13547 0.14006 0.14252 0.14680 Eigenvalues --- 0.15455 0.15536 0.15802 0.15905 0.15984 Eigenvalues --- 0.17266 0.18944 0.19978 0.20664 0.20922 Eigenvalues --- 0.21927 0.22174 0.22287 0.22545 0.23090 Eigenvalues --- 0.23835 0.24751 0.32524 0.33013 0.33623 Eigenvalues --- 0.34828 0.34955 0.35071 0.35087 0.35118 Eigenvalues --- 0.35150 0.35188 0.35203 0.35213 0.35224 Eigenvalues --- 0.35258 0.35325 0.35433 0.35674 0.37148 Eigenvalues --- 0.38060 0.41838 0.42029 0.42329 0.42812 Eigenvalues --- 0.44747 0.45606 0.46609 0.47778 0.48584 Eigenvalues --- 0.48779 0.58556 0.590321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.01836825D-05 EMin= 2.07663698D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02830698 RMS(Int)= 0.00019499 Iteration 2 RMS(Cart)= 0.00042249 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001645 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00002 0.00000 -0.00006 -0.00006 2.63249 R2 2.63718 -0.00002 0.00000 -0.00007 -0.00007 2.63710 R3 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R4 2.66161 0.00001 0.00000 0.00008 0.00008 2.66169 R5 2.05555 -0.00002 0.00000 -0.00004 -0.00004 2.05551 R6 2.66440 0.00001 0.00000 0.00015 0.00015 2.66455 R7 2.76484 -0.00006 0.00000 -0.00030 -0.00030 2.76453 R8 2.62838 -0.00001 0.00000 -0.00009 -0.00009 2.62829 R9 2.05225 -0.00002 0.00000 -0.00002 -0.00002 2.05223 R10 2.64306 -0.00001 0.00000 0.00001 0.00001 2.64307 R11 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R12 2.05328 0.00000 0.00000 -0.00001 -0.00001 2.05327 R13 2.55742 0.00012 0.00000 0.00017 0.00017 2.55758 R14 2.05924 -0.00007 0.00000 -0.00006 -0.00006 2.05918 R15 2.74940 0.00023 0.00000 -0.00001 -0.00001 2.74939 R16 2.05768 -0.00005 0.00000 -0.00027 -0.00027 2.05740 R17 2.55737 0.00014 0.00000 0.00019 0.00019 2.55755 R18 2.05762 -0.00005 0.00000 -0.00025 -0.00025 2.05738 R19 2.76487 -0.00006 0.00000 -0.00029 -0.00029 2.76458 R20 2.05922 -0.00006 0.00000 -0.00008 -0.00008 2.05914 R21 2.66454 0.00000 0.00000 0.00010 0.00010 2.66464 R22 2.66159 0.00001 0.00000 0.00012 0.00012 2.66170 R23 2.62836 -0.00001 0.00000 -0.00009 -0.00009 2.62827 R24 2.05244 -0.00002 0.00000 -0.00006 -0.00006 2.05237 R25 2.64308 -0.00002 0.00000 0.00001 0.00001 2.64310 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63722 -0.00003 0.00000 -0.00010 -0.00010 2.63712 R28 2.05328 0.00000 0.00000 -0.00001 -0.00001 2.05326 R29 2.63255 -0.00001 0.00000 -0.00003 -0.00003 2.63252 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05559 -0.00001 0.00000 -0.00002 -0.00002 2.05556 A1 2.09597 0.00000 0.00000 -0.00003 -0.00003 2.09594 A2 2.08989 0.00000 0.00000 0.00001 0.00001 2.08990 A3 2.09732 0.00000 0.00000 0.00002 0.00002 2.09734 A4 2.11831 0.00001 0.00000 0.00020 0.00019 2.11851 A5 2.08881 -0.00001 0.00000 -0.00011 -0.00011 2.08870 A6 2.07605 -0.00001 0.00000 -0.00009 -0.00009 2.07596 A7 2.05407 -0.00002 0.00000 -0.00021 -0.00021 2.05385 A8 2.07276 -0.00001 0.00000 -0.00038 -0.00038 2.07238 A9 2.15636 0.00003 0.00000 0.00060 0.00060 2.15695 A10 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A11 2.09175 0.00001 0.00000 0.00026 0.00026 2.09201 A12 2.08028 -0.00001 0.00000 -0.00025 -0.00025 2.08003 A13 2.10307 0.00001 0.00000 0.00015 0.00015 2.10322 A14 2.08650 0.00000 0.00000 -0.00008 -0.00008 2.08642 A15 2.09360 -0.00001 0.00000 -0.00007 -0.00007 2.09353 A16 2.08379 0.00000 0.00000 -0.00009 -0.00009 2.08370 A17 2.10056 0.00000 0.00000 0.00006 0.00006 2.10063 A18 2.09882 0.00000 0.00000 0.00003 0.00003 2.09885 A19 2.22030 -0.00001 0.00000 -0.00003 -0.00003 2.22027 A20 1.99886 -0.00013 0.00000 -0.00136 -0.00136 1.99751 A21 2.06372 0.00014 0.00000 0.00143 0.00143 2.06516 A22 2.21087 0.00058 0.00000 0.00409 0.00401 2.21488 A23 2.06963 -0.00026 0.00000 -0.00152 -0.00160 2.06803 A24 2.00259 -0.00030 0.00000 -0.00226 -0.00234 2.00025 A25 2.21145 0.00058 0.00000 0.00414 0.00406 2.21551 A26 2.00290 -0.00031 0.00000 -0.00240 -0.00248 2.00042 A27 2.06872 -0.00026 0.00000 -0.00141 -0.00149 2.06723 A28 2.21922 -0.00002 0.00000 0.00009 0.00009 2.21931 A29 2.06424 0.00016 0.00000 0.00158 0.00158 2.06582 A30 1.99943 -0.00014 0.00000 -0.00161 -0.00161 1.99782 A31 2.15574 0.00003 0.00000 0.00075 0.00075 2.15649 A32 2.07333 -0.00001 0.00000 -0.00047 -0.00047 2.07286 A33 2.05412 -0.00002 0.00000 -0.00028 -0.00028 2.05383 A34 2.11104 0.00000 0.00000 0.00008 0.00008 2.11113 A35 2.09165 0.00001 0.00000 0.00027 0.00027 2.09192 A36 2.08043 -0.00001 0.00000 -0.00034 -0.00034 2.08009 A37 2.10311 0.00001 0.00000 0.00014 0.00014 2.10324 A38 2.08646 0.00000 0.00000 -0.00010 -0.00010 2.08636 A39 2.09360 -0.00001 0.00000 -0.00004 -0.00004 2.09356 A40 2.08376 -0.00001 0.00000 -0.00014 -0.00014 2.08362 A41 2.09883 0.00000 0.00000 0.00007 0.00007 2.09890 A42 2.10059 0.00000 0.00000 0.00007 0.00007 2.10066 A43 2.09603 0.00000 0.00000 0.00002 0.00002 2.09605 A44 2.09733 0.00000 0.00000 0.00001 0.00001 2.09734 A45 2.08983 0.00000 0.00000 -0.00003 -0.00003 2.08979 A46 2.11826 0.00001 0.00000 0.00019 0.00019 2.11845 A47 2.07616 -0.00001 0.00000 -0.00008 -0.00008 2.07609 A48 2.08875 -0.00001 0.00000 -0.00011 -0.00011 2.08864 D1 -0.00234 0.00000 0.00000 -0.00015 -0.00015 -0.00249 D2 -3.13920 0.00000 0.00000 -0.00032 -0.00032 -3.13951 D3 3.13939 0.00000 0.00000 -0.00001 -0.00001 3.13938 D4 0.00253 0.00000 0.00000 -0.00017 -0.00017 0.00236 D5 -0.00360 0.00000 0.00000 0.00041 0.00041 -0.00319 D6 -3.13996 0.00000 0.00000 0.00003 0.00003 -3.13993 D7 3.13785 0.00000 0.00000 0.00027 0.00027 3.13812 D8 0.00149 0.00000 0.00000 -0.00011 -0.00011 0.00138 D9 0.00952 0.00000 0.00000 -0.00052 -0.00052 0.00900 D10 -3.13397 -0.00002 0.00000 -0.00043 -0.00043 -3.13440 D11 -3.13677 0.00000 0.00000 -0.00036 -0.00036 -3.13713 D12 0.00292 -0.00001 0.00000 -0.00027 -0.00027 0.00265 D13 -0.01105 0.00000 0.00000 0.00096 0.00096 -0.01009 D14 3.11934 0.00001 0.00000 0.00189 0.00189 3.12123 D15 3.13255 0.00002 0.00000 0.00086 0.00086 3.13341 D16 -0.02025 0.00002 0.00000 0.00179 0.00179 -0.01846 D17 3.01025 -0.00001 0.00000 0.00916 0.00916 3.01941 D18 -0.10414 0.00006 0.00000 0.00679 0.00679 -0.09735 D19 -0.13337 -0.00003 0.00000 0.00926 0.00926 -0.12411 D20 3.03543 0.00004 0.00000 0.00689 0.00689 3.04232 D21 0.00545 0.00000 0.00000 -0.00072 -0.00072 0.00473 D22 3.14069 0.00000 0.00000 -0.00005 -0.00005 3.14064 D23 -3.12501 -0.00001 0.00000 -0.00165 -0.00165 -3.12666 D24 0.01023 0.00000 0.00000 -0.00098 -0.00098 0.00926 D25 0.00206 0.00000 0.00000 0.00002 0.00002 0.00208 D26 3.13842 0.00000 0.00000 0.00040 0.00040 3.13883 D27 -3.13316 0.00000 0.00000 -0.00065 -0.00065 -3.13381 D28 0.00321 0.00000 0.00000 -0.00027 -0.00027 0.00294 D29 3.09991 0.00062 0.00000 0.01833 0.01833 3.11824 D30 -0.02539 -0.00036 0.00000 -0.00687 -0.00687 -0.03226 D31 -0.06978 0.00054 0.00000 0.02074 0.02074 -0.04903 D32 3.08811 -0.00043 0.00000 -0.00446 -0.00446 3.08365 D33 -0.18850 -0.00123 0.00000 0.00000 0.00000 -0.18849 D34 2.93695 -0.00029 0.00000 0.02414 0.02414 2.96109 D35 2.93734 -0.00029 0.00000 0.02437 0.02437 2.96171 D36 -0.22040 0.00065 0.00000 0.04851 0.04851 -0.17190 D37 3.09743 0.00062 0.00000 0.01838 0.01838 3.11582 D38 -0.07185 0.00054 0.00000 0.02130 0.02131 -0.05054 D39 -0.02747 -0.00035 0.00000 -0.00656 -0.00656 -0.03404 D40 3.08643 -0.00043 0.00000 -0.00364 -0.00364 3.08279 D41 -0.14092 -0.00002 0.00000 0.01383 0.01383 -0.12710 D42 3.00361 -0.00001 0.00000 0.01388 0.01388 3.01749 D43 3.02748 0.00004 0.00000 0.01096 0.01096 3.03844 D44 -0.11117 0.00006 0.00000 0.01101 0.01101 -0.10016 D45 3.13338 0.00002 0.00000 0.00121 0.00121 3.13459 D46 -0.01996 0.00002 0.00000 0.00231 0.00231 -0.01765 D47 -0.01112 0.00000 0.00000 0.00116 0.00116 -0.00996 D48 3.11873 0.00001 0.00000 0.00225 0.00225 3.12098 D49 -3.13455 -0.00002 0.00000 -0.00090 -0.00090 -3.13545 D50 0.00236 -0.00001 0.00000 -0.00043 -0.00043 0.00193 D51 0.00981 0.00000 0.00000 -0.00085 -0.00085 0.00896 D52 -3.13647 0.00000 0.00000 -0.00038 -0.00038 -3.13685 D53 0.00538 0.00000 0.00000 -0.00068 -0.00068 0.00470 D54 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D55 -3.12453 0.00000 0.00000 -0.00178 -0.00178 -3.12631 D56 0.01052 0.00000 0.00000 -0.00104 -0.00104 0.00948 D57 0.00205 0.00000 0.00000 -0.00013 -0.00013 0.00192 D58 3.13825 0.00000 0.00000 0.00040 0.00040 3.13866 D59 -3.13297 0.00000 0.00000 -0.00087 -0.00087 -3.13384 D60 0.00323 0.00000 0.00000 -0.00033 -0.00033 0.00289 D61 -0.00338 0.00000 0.00000 0.00044 0.00044 -0.00295 D62 3.13777 0.00000 0.00000 0.00037 0.00037 3.13814 D63 -3.13958 0.00000 0.00000 -0.00010 -0.00010 -3.13968 D64 0.00158 0.00000 0.00000 -0.00017 -0.00017 0.00141 D65 -0.00270 0.00000 0.00000 0.00007 0.00007 -0.00263 D66 -3.13958 0.00000 0.00000 -0.00040 -0.00040 -3.13998 D67 3.13933 0.00000 0.00000 0.00013 0.00013 3.13946 D68 0.00245 0.00000 0.00000 -0.00034 -0.00034 0.00211 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.101605 0.001800 NO RMS Displacement 0.028254 0.001200 NO Predicted change in Energy=-4.034923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749635 0.276852 0.133698 2 6 0 2.616351 0.296824 1.520215 3 6 0 1.380243 0.033780 2.142096 4 6 0 0.279535 -0.262678 1.312211 5 6 0 0.411871 -0.281411 -0.072185 6 6 0 1.646488 -0.010799 -0.671118 7 1 0 1.745867 -0.029063 -1.752955 8 1 0 -0.451740 -0.513719 -0.690062 9 1 0 -0.685784 -0.489752 1.754901 10 6 0 1.303748 0.079056 3.602320 11 6 0 0.190873 -0.013846 4.366919 12 6 0 0.125346 0.005022 5.820232 13 6 0 1.164647 -0.084621 6.682500 14 6 0 1.107335 -0.036270 8.143527 15 6 0 -0.064579 0.263543 8.868113 16 6 0 -0.059720 0.286644 10.258732 17 6 0 1.114518 0.017162 10.969233 18 6 0 2.286468 -0.273972 10.269795 19 6 0 2.280949 -0.298235 8.876950 20 1 0 3.198032 -0.527454 8.338776 21 1 0 3.206944 -0.482162 10.808966 22 1 0 1.114365 0.038991 12.055554 23 1 0 -0.976130 0.521620 10.794029 24 1 0 -0.984984 0.490142 8.337967 25 1 0 2.164526 -0.230365 6.274658 26 1 0 -0.880250 0.094703 6.227708 27 1 0 -0.773872 -0.105848 3.870799 28 1 0 2.261999 0.226259 4.099780 29 1 0 3.480216 0.523752 2.141020 30 1 0 3.715784 0.485845 -0.318181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.442946 1.408507 0.000000 4 C 2.789513 2.411849 1.410019 0.000000 5 C 2.412299 2.780256 2.437238 1.390833 0.000000 6 C 1.395495 2.416031 2.826137 2.421900 1.398653 7 H 2.158841 3.402585 3.912679 3.405870 2.160605 8 H 3.398880 3.867232 3.417167 2.146365 1.086998 9 H 3.875318 3.402628 2.166212 1.085991 2.141611 10 C 3.763118 2.470934 1.462927 2.531876 3.798338 11 C 4.954990 3.752757 2.523233 3.066108 4.452648 12 C 6.268769 4.977992 3.886423 4.518594 5.906329 13 C 6.747566 5.376070 4.547061 5.445652 6.799350 14 C 8.182454 6.801202 6.008041 6.885012 8.248738 15 C 9.176600 7.821771 6.883284 7.582016 8.969554 16 C 10.507563 9.139100 8.247255 8.969787 10.357264 17 C 10.961289 9.571711 8.831151 9.697091 11.067780 18 C 10.161614 8.774383 8.183853 9.179663 10.510505 19 C 8.774671 7.388379 6.802924 7.825101 9.142251 20 H 8.256590 6.892791 6.482144 7.613170 8.863831 21 H 10.711983 9.340049 8.872298 9.940133 11.236199 22 H 12.035835 10.644990 9.917024 10.779951 12.152292 23 H 11.295305 9.947869 8.980336 9.596702 10.983898 24 H 9.016812 7.712894 6.647660 7.178230 8.560207 25 H 6.189589 4.804873 4.214610 5.308494 6.584589 26 H 7.095506 5.867501 4.669665 5.063095 6.442025 27 H 5.150484 4.144997 2.765523 2.771395 4.121156 28 H 3.996268 2.604746 2.155706 3.455396 4.591948 29 H 2.150361 1.087731 2.156377 3.398493 3.867984 30 H 1.086883 2.150391 3.422291 3.876374 3.400740 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 2.157742 2.488798 0.000000 9 H 3.399185 4.293043 2.456256 0.000000 10 C 4.288103 5.374582 4.675218 2.773939 0.000000 11 C 5.244106 6.314356 5.122097 2.796006 1.353415 12 C 6.667215 7.744703 6.556375 4.174884 2.512617 13 C 7.369757 8.455637 7.559860 5.279153 3.087660 14 C 8.831156 9.917063 8.982815 6.650975 4.546915 15 C 9.695357 10.778238 9.597537 7.179912 5.443797 16 C 11.066221 12.150739 10.985005 8.562120 6.797790 17 C 11.652534 12.737928 11.775998 9.402232 7.369602 18 C 10.962775 12.037390 11.299280 9.021323 6.748747 19 C 9.573441 10.646768 9.951972 7.717628 5.377638 20 H 9.157097 10.207851 9.738632 7.644140 5.137138 21 H 11.595238 12.654719 12.067088 9.855430 7.474815 22 H 12.737889 13.823109 12.853361 10.470127 8.455449 23 H 11.773326 12.850655 11.542585 9.100166 7.557406 24 H 9.398894 10.466796 9.099307 6.662317 5.275759 25 H 6.968528 8.041043 7.445297 5.349743 2.824547 26 H 7.347744 8.402547 6.957682 4.515021 3.415078 27 H 5.147445 6.162921 4.590378 2.152247 2.103040 28 H 4.816277 5.880994 5.554685 3.834130 1.089670 29 H 3.399474 4.298443 4.954962 4.304862 2.658978 30 H 2.157128 2.490838 4.301823 4.962183 4.621009 11 12 13 14 15 11 C 0.000000 12 C 1.454912 0.000000 13 C 2.512998 1.353399 0.000000 14 C 3.886281 2.522639 1.462951 0.000000 15 C 4.516962 3.064715 2.531624 1.410069 0.000000 16 C 5.904791 4.451274 3.798204 2.437290 1.390820 17 C 6.666680 5.243168 4.288234 2.826220 2.421916 18 C 6.269221 4.954482 3.763380 2.442923 2.789455 19 C 4.978924 3.752615 2.471311 1.408511 2.411882 20 H 5.008239 4.008491 2.659701 2.156478 3.398604 21 H 7.128533 5.883967 4.621336 3.422242 3.876319 22 H 7.744077 6.313362 5.374711 3.912757 3.405894 23 H 6.554111 5.120428 4.674947 3.417197 2.146319 24 H 4.172034 2.794129 2.773416 2.166268 1.086069 25 H 2.753480 2.102419 1.089649 2.155922 3.455266 26 H 2.149796 1.088716 2.102522 2.763696 2.768675 27 H 1.088730 2.149692 3.415256 4.669046 5.060899 28 H 2.102041 2.752125 2.823344 4.213557 5.305785 29 H 4.007919 5.006080 5.133908 6.478756 7.608354 30 H 5.884288 7.127591 7.472835 8.870012 9.936224 16 17 18 19 20 16 C 0.000000 17 C 1.398666 0.000000 18 C 2.412262 1.395506 0.000000 19 C 2.780312 2.416129 1.393067 0.000000 20 H 3.868066 3.399550 2.150357 1.087757 0.000000 21 H 3.400722 2.157140 1.086888 2.150344 2.470621 22 H 2.160642 1.086540 2.158866 3.402669 4.298484 23 H 1.086998 2.157773 3.398873 3.867289 4.955044 24 H 2.141697 3.399291 3.875336 3.402699 4.305012 25 H 4.592104 4.816930 3.997236 2.605780 2.327441 26 H 4.118163 5.144625 5.148057 4.143195 4.634229 27 H 6.439702 7.346354 7.095147 5.867751 5.993046 28 H 6.582303 6.967770 6.190309 4.805914 4.406057 29 H 8.859154 9.153715 8.254597 6.891056 6.292602 30 H 11.232329 11.592754 10.711000 9.339378 8.731424 21 22 23 24 25 21 H 0.000000 22 H 2.490876 0.000000 23 H 4.301850 2.488885 0.000000 24 H 4.962204 4.293164 2.456280 0.000000 25 H 4.659398 5.881679 5.554631 3.833508 0.000000 26 H 6.166511 6.159982 4.587237 2.149542 3.062440 27 H 8.007914 8.400990 6.954549 4.511692 3.798451 28 H 6.812339 8.040303 7.442157 5.345537 2.224433 29 H 8.730397 10.204421 9.733118 7.638147 4.403032 30 H 11.180759 12.652129 12.062196 9.850184 6.810645 26 27 28 29 30 26 H 0.000000 27 H 2.367818 0.000000 28 H 3.797251 3.062555 0.000000 29 H 5.991558 4.635277 2.325789 0.000000 30 H 8.007821 6.168846 4.658246 2.470749 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3446597 0.1526425 0.1441232 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5280585965 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000734 -0.002577 0.000009 Rot= 1.000000 0.000125 0.000004 -0.000022 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111127656 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002323 -0.000000438 0.000000729 2 6 0.000000491 -0.000002606 0.000005734 3 6 -0.000001429 0.000015861 -0.000013635 4 6 0.000001173 -0.000001281 0.000000198 5 6 0.000000788 0.000000663 -0.000005606 6 6 -0.000004234 -0.000005887 -0.000000115 7 1 0.000000211 0.000000025 -0.000000061 8 1 0.000000619 0.000000473 0.000000920 9 1 -0.000001497 -0.000000975 0.000000153 10 6 -0.000044499 0.000603961 0.000022438 11 6 0.000060977 -0.001301901 0.000006470 12 6 0.000052569 0.001304351 -0.000005618 13 6 -0.000041037 -0.000608122 -0.000030837 14 6 -0.000009561 -0.000001743 0.000019862 15 6 0.000000666 -0.000005782 -0.000005168 16 6 -0.000002393 -0.000003701 -0.000000229 17 6 0.000001520 -0.000003185 -0.000005149 18 6 -0.000001261 0.000004618 0.000005850 19 6 -0.000000110 0.000008555 0.000000619 20 1 -0.000002098 -0.000001186 0.000000193 21 1 -0.000000712 -0.000000316 0.000000059 22 1 -0.000000881 0.000000563 -0.000000411 23 1 0.000000552 0.000000222 -0.000000090 24 1 0.000008634 -0.000000920 0.000003804 25 1 -0.000002672 0.000011310 -0.000016231 26 1 -0.000010865 -0.000006649 0.000000402 27 1 -0.000006045 0.000006237 -0.000003659 28 1 -0.000002391 -0.000012878 0.000019797 29 1 0.000000706 -0.000000980 -0.000001283 30 1 0.000000457 0.000001713 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304351 RMS 0.000214610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594272 RMS 0.000071012 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.09D-05 DEPred=-4.03D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 1.1345D+00 2.3614D-01 Trust test= 1.01D+00 RLast= 7.87D-02 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00223 0.01318 0.01715 0.01796 Eigenvalues --- 0.01946 0.02017 0.02046 0.02083 0.02134 Eigenvalues --- 0.02140 0.02155 0.02180 0.02211 0.02239 Eigenvalues --- 0.02370 0.02428 0.02482 0.02567 0.02578 Eigenvalues --- 0.02618 0.02676 0.02722 0.02767 0.02803 Eigenvalues --- 0.02868 0.11800 0.11945 0.12190 0.12513 Eigenvalues --- 0.13117 0.13550 0.14009 0.14263 0.14683 Eigenvalues --- 0.15456 0.15541 0.15803 0.15905 0.15985 Eigenvalues --- 0.17264 0.18949 0.20169 0.20665 0.20957 Eigenvalues --- 0.21935 0.22177 0.22289 0.22567 0.23097 Eigenvalues --- 0.23841 0.24751 0.32535 0.33015 0.33624 Eigenvalues --- 0.34828 0.34956 0.35073 0.35089 0.35118 Eigenvalues --- 0.35152 0.35188 0.35204 0.35213 0.35225 Eigenvalues --- 0.35267 0.35325 0.35433 0.35677 0.37183 Eigenvalues --- 0.38094 0.41837 0.42033 0.42329 0.42813 Eigenvalues --- 0.44747 0.45606 0.46609 0.47778 0.48584 Eigenvalues --- 0.48779 0.58564 0.590541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.71865461D-07 EMin= 2.06114227D-03 Quartic linear search produced a step of 0.02367. Iteration 1 RMS(Cart)= 0.00401621 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00001 0.00001 2.63250 R2 2.63710 0.00001 0.00000 0.00000 0.00000 2.63710 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66169 0.00000 0.00000 -0.00001 -0.00001 2.66168 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66455 0.00000 0.00000 0.00001 0.00002 2.66457 R7 2.76453 0.00001 -0.00001 0.00004 0.00003 2.76456 R8 2.62829 0.00000 0.00000 -0.00001 -0.00001 2.62828 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55758 -0.00002 0.00000 -0.00003 -0.00003 2.55756 R14 2.05918 0.00001 0.00000 0.00000 -0.00001 2.05917 R15 2.74939 -0.00002 0.00000 0.00004 0.00004 2.74943 R16 2.05740 0.00001 -0.00001 0.00001 0.00000 2.05740 R17 2.55755 -0.00001 0.00000 -0.00003 -0.00003 2.55753 R18 2.05738 0.00001 -0.00001 0.00001 0.00000 2.05738 R19 2.76458 0.00002 -0.00001 0.00004 0.00004 2.76461 R20 2.05914 0.00000 0.00000 -0.00001 -0.00001 2.05913 R21 2.66464 -0.00001 0.00000 -0.00002 -0.00001 2.66463 R22 2.66170 0.00000 0.00000 0.00000 0.00000 2.66171 R23 2.62827 0.00000 0.00000 -0.00002 -0.00002 2.62825 R24 2.05237 -0.00001 0.00000 -0.00003 -0.00003 2.05234 R25 2.64310 0.00000 0.00000 0.00001 0.00001 2.64310 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63712 -0.00001 0.00000 -0.00003 -0.00003 2.63709 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63252 0.00000 0.00000 0.00001 0.00001 2.63252 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A2 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08989 A3 2.09734 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11851 0.00000 0.00000 0.00000 0.00001 2.11851 A5 2.08870 0.00000 0.00000 -0.00001 -0.00002 2.08869 A6 2.07596 0.00000 0.00000 0.00001 0.00001 2.07598 A7 2.05385 0.00000 -0.00001 -0.00001 -0.00002 2.05384 A8 2.07238 0.00001 -0.00001 -0.00002 -0.00003 2.07235 A9 2.15695 -0.00001 0.00001 0.00003 0.00004 2.15700 A10 2.11110 0.00000 0.00000 0.00001 0.00001 2.11111 A11 2.09201 0.00000 0.00001 0.00003 0.00004 2.09205 A12 2.08003 0.00000 -0.00001 -0.00004 -0.00005 2.07998 A13 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A14 2.08642 0.00000 0.00000 -0.00001 -0.00001 2.08641 A15 2.09353 0.00000 0.00000 0.00001 0.00001 2.09354 A16 2.08370 0.00000 0.00000 -0.00001 -0.00001 2.08369 A17 2.10063 0.00000 0.00000 0.00001 0.00001 2.10064 A18 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A19 2.22027 0.00000 0.00000 0.00008 0.00008 2.22035 A20 1.99751 0.00002 -0.00003 0.00006 0.00003 1.99754 A21 2.06516 -0.00002 0.00003 -0.00014 -0.00010 2.06505 A22 2.21488 -0.00007 0.00009 -0.00031 -0.00022 2.21466 A23 2.06803 0.00003 -0.00004 0.00017 0.00013 2.06816 A24 2.00025 0.00004 -0.00006 0.00014 0.00008 2.00033 A25 2.21551 -0.00008 0.00010 -0.00040 -0.00030 2.21520 A26 2.00042 0.00004 -0.00006 0.00013 0.00007 2.00049 A27 2.06723 0.00004 -0.00004 0.00027 0.00023 2.06746 A28 2.21931 0.00001 0.00000 0.00023 0.00023 2.21954 A29 2.06582 -0.00002 0.00004 -0.00020 -0.00016 2.06566 A30 1.99782 0.00001 -0.00004 -0.00002 -0.00006 1.99776 A31 2.15649 0.00000 0.00002 0.00010 0.00012 2.15661 A32 2.07286 0.00000 -0.00001 -0.00007 -0.00009 2.07277 A33 2.05383 0.00000 -0.00001 -0.00003 -0.00003 2.05380 A34 2.11113 0.00000 0.00000 0.00001 0.00001 2.11114 A35 2.09192 0.00000 0.00001 0.00003 0.00004 2.09196 A36 2.08009 0.00000 -0.00001 -0.00004 -0.00005 2.08003 A37 2.10324 0.00000 0.00000 0.00001 0.00001 2.10325 A38 2.08636 0.00000 0.00000 0.00000 -0.00001 2.08636 A39 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A40 2.08362 0.00000 0.00000 0.00000 -0.00001 2.08361 A41 2.09890 0.00000 0.00000 -0.00001 0.00000 2.09889 A42 2.10066 0.00000 0.00000 0.00001 0.00001 2.10067 A43 2.09605 0.00000 0.00000 -0.00001 -0.00001 2.09604 A44 2.09734 0.00000 0.00000 0.00002 0.00002 2.09736 A45 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A46 2.11845 0.00000 0.00000 0.00003 0.00003 2.11848 A47 2.07609 0.00000 0.00000 -0.00002 -0.00002 2.07607 A48 2.08864 0.00000 0.00000 -0.00001 -0.00001 2.08863 D1 -0.00249 0.00000 0.00000 0.00003 0.00002 -0.00247 D2 -3.13951 0.00000 -0.00001 -0.00007 -0.00008 -3.13960 D3 3.13938 0.00000 0.00000 0.00002 0.00002 3.13940 D4 0.00236 0.00000 0.00000 -0.00008 -0.00008 0.00227 D5 -0.00319 0.00000 0.00001 0.00008 0.00009 -0.00310 D6 -3.13993 0.00000 0.00000 -0.00002 -0.00002 -3.13995 D7 3.13812 0.00000 0.00001 0.00008 0.00009 3.13821 D8 0.00138 0.00000 0.00000 -0.00002 -0.00002 0.00136 D9 0.00900 0.00000 -0.00001 -0.00012 -0.00013 0.00887 D10 -3.13440 0.00000 -0.00001 -0.00025 -0.00026 -3.13466 D11 -3.13713 0.00000 -0.00001 -0.00002 -0.00003 -3.13716 D12 0.00265 0.00000 -0.00001 -0.00015 -0.00015 0.00250 D13 -0.01009 0.00000 0.00002 0.00011 0.00013 -0.00996 D14 3.12123 0.00000 0.00004 0.00022 0.00027 3.12150 D15 3.13341 0.00000 0.00002 0.00024 0.00027 3.13367 D16 -0.01846 0.00000 0.00004 0.00036 0.00040 -0.01806 D17 3.01941 0.00001 0.00022 0.00211 0.00232 3.02173 D18 -0.09735 0.00000 0.00016 0.00161 0.00177 -0.09558 D19 -0.12411 0.00001 0.00022 0.00197 0.00219 -0.12192 D20 3.04232 0.00000 0.00016 0.00147 0.00163 3.04395 D21 0.00473 0.00000 -0.00002 -0.00001 -0.00002 0.00470 D22 3.14064 0.00000 0.00000 0.00003 0.00003 3.14067 D23 -3.12666 0.00000 -0.00004 -0.00012 -0.00016 -3.12682 D24 0.00926 0.00000 -0.00002 -0.00008 -0.00011 0.00915 D25 0.00208 0.00000 0.00000 -0.00009 -0.00009 0.00199 D26 3.13883 0.00000 0.00001 0.00001 0.00002 3.13885 D27 -3.13381 0.00000 -0.00002 -0.00013 -0.00014 -3.13395 D28 0.00294 0.00000 -0.00001 -0.00003 -0.00003 0.00291 D29 3.11824 0.00016 0.00043 0.00011 0.00055 3.11879 D30 -0.03226 -0.00015 -0.00016 0.00008 -0.00009 -0.03235 D31 -0.04903 0.00017 0.00049 0.00063 0.00112 -0.04791 D32 3.08365 -0.00014 -0.00011 0.00059 0.00049 3.08414 D33 -0.18849 -0.00059 0.00000 0.00000 0.00000 -0.18850 D34 2.96109 -0.00029 0.00057 0.00019 0.00076 2.96184 D35 2.96171 -0.00030 0.00058 0.00003 0.00061 2.96232 D36 -0.17190 0.00001 0.00115 0.00022 0.00137 -0.17053 D37 3.11582 0.00017 0.00044 0.00054 0.00098 3.11680 D38 -0.05054 0.00017 0.00050 0.00100 0.00150 -0.04904 D39 -0.03404 -0.00015 -0.00016 0.00035 0.00020 -0.03384 D40 3.08279 -0.00014 -0.00009 0.00081 0.00072 3.08351 D41 -0.12710 0.00001 0.00033 0.00357 0.00390 -0.12320 D42 3.01749 0.00001 0.00033 0.00339 0.00372 3.02120 D43 3.03844 0.00001 0.00026 0.00313 0.00339 3.04183 D44 -0.10016 0.00000 0.00026 0.00295 0.00321 -0.09695 D45 3.13459 0.00000 0.00003 -0.00003 0.00000 3.13459 D46 -0.01765 0.00000 0.00005 0.00020 0.00025 -0.01740 D47 -0.00996 0.00000 0.00003 0.00015 0.00018 -0.00978 D48 3.12098 0.00000 0.00005 0.00038 0.00043 3.12141 D49 -3.13545 0.00000 -0.00002 -0.00002 -0.00004 -3.13549 D50 0.00193 0.00000 -0.00001 0.00001 0.00000 0.00193 D51 0.00896 0.00000 -0.00002 -0.00019 -0.00021 0.00875 D52 -3.13685 0.00000 -0.00001 -0.00016 -0.00017 -3.13702 D53 0.00470 0.00000 -0.00002 -0.00004 -0.00005 0.00465 D54 3.14049 0.00000 0.00000 0.00005 0.00005 3.14054 D55 -3.12631 0.00000 -0.00004 -0.00026 -0.00030 -3.12661 D56 0.00948 0.00000 -0.00002 -0.00017 -0.00020 0.00928 D57 0.00192 0.00000 0.00000 -0.00004 -0.00005 0.00187 D58 3.13866 0.00000 0.00001 0.00003 0.00004 3.13870 D59 -3.13384 0.00000 -0.00002 -0.00013 -0.00015 -3.13400 D60 0.00289 0.00000 -0.00001 -0.00006 -0.00007 0.00283 D61 -0.00295 0.00000 0.00001 0.00001 0.00002 -0.00293 D62 3.13814 0.00000 0.00001 0.00009 0.00010 3.13824 D63 -3.13968 0.00000 0.00000 -0.00007 -0.00007 -3.13975 D64 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D65 -0.00263 0.00000 0.00000 0.00012 0.00012 -0.00251 D66 -3.13998 0.00000 -0.00001 0.00009 0.00008 -3.13990 D67 3.13946 0.00000 0.00000 0.00003 0.00004 3.13950 D68 0.00211 0.00000 -0.00001 0.00000 -0.00001 0.00211 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015897 0.001800 NO RMS Displacement 0.004016 0.001200 NO Predicted change in Energy=-1.573823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751118 0.272481 0.134595 2 6 0 2.617202 0.292856 1.521051 3 6 0 1.379954 0.033759 2.142311 4 6 0 0.278685 -0.259004 1.311844 5 6 0 0.411654 -0.278138 -0.072480 6 6 0 1.647458 -0.011597 -0.670787 7 1 0 1.747314 -0.030140 -1.752575 8 1 0 -0.452430 -0.507521 -0.690787 9 1 0 -0.687660 -0.482751 1.753988 10 6 0 1.302991 0.078943 3.602531 11 6 0 0.189830 -0.012927 4.366810 12 6 0 0.124181 0.006515 5.820132 13 6 0 1.163591 -0.083565 6.682201 14 6 0 1.106832 -0.035856 8.143292 15 6 0 -0.065760 0.259259 8.868696 16 6 0 -0.060144 0.281941 10.259309 17 6 0 1.115525 0.016649 10.969028 18 6 0 2.288111 -0.269914 10.268803 19 6 0 2.281816 -0.293795 8.875951 20 1 0 3.199400 -0.519512 8.337155 21 1 0 3.209674 -0.474906 10.807341 22 1 0 1.115924 0.038102 12.055355 23 1 0 -0.977130 0.513208 10.795231 24 1 0 -0.987414 0.482293 8.339241 25 1 0 2.163391 -0.228713 6.273970 26 1 0 -0.881429 0.096295 6.227559 27 1 0 -0.774947 -0.103834 3.870548 28 1 0 2.261267 0.224590 4.100395 29 1 0 3.481509 0.516914 2.142281 30 1 0 3.718164 0.478371 -0.316788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.442950 1.408502 0.000000 4 C 2.789501 2.411841 1.410028 0.000000 5 C 2.412292 2.780256 2.437250 1.390827 0.000000 6 C 1.395495 2.416040 2.826153 2.421895 1.398652 7 H 2.158845 3.402596 3.912695 3.405865 2.160604 8 H 3.398879 3.867231 3.417172 2.146351 1.086996 9 H 3.875307 3.402638 2.166243 1.085992 2.141575 10 C 3.763125 2.470925 1.462944 2.531927 3.798381 11 C 4.955129 3.752864 2.523286 3.066149 4.452735 12 C 6.268722 4.977876 3.886396 4.518742 5.906484 13 C 6.746715 5.375142 4.546557 5.445601 6.799191 14 C 8.181563 6.800246 6.007596 6.885078 8.248690 15 C 9.177118 7.822231 6.883690 7.582430 8.970025 16 C 10.507765 9.139227 8.247492 8.970204 10.357710 17 C 10.960180 9.570558 8.830693 9.697292 11.067847 18 C 10.159269 8.772011 8.182715 9.179598 10.510152 19 C 8.772242 7.385878 6.801658 7.824926 9.141782 20 H 8.252891 6.888989 6.480168 7.612715 8.862943 21 H 10.708705 9.336791 8.870702 9.939908 11.235575 22 H 12.034672 10.643792 9.916561 10.780180 12.152383 23 H 11.296325 9.948779 8.981021 9.597292 10.984630 24 H 9.018695 7.714717 6.648876 7.178916 8.561116 25 H 6.187774 4.802938 4.213462 5.308081 6.583954 26 H 7.095819 5.867732 4.669798 5.063236 6.442263 27 H 5.150931 4.145380 2.765742 2.771494 4.121392 28 H 3.996225 2.604681 2.155741 3.455504 4.592025 29 H 2.150354 1.087729 2.156379 3.398493 3.867983 30 H 1.086883 2.150391 3.422291 3.876361 3.400736 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 2.157746 2.488807 0.000000 9 H 3.399161 4.293011 2.456191 0.000000 10 C 4.288135 5.374615 4.675257 2.774041 0.000000 11 C 5.244242 6.314502 5.122149 2.795991 1.353400 12 C 6.667289 7.744792 6.556583 4.175164 2.512488 13 C 7.369244 8.455119 7.559909 5.279562 3.087104 14 C 8.830677 9.916574 8.983024 6.651550 4.546446 15 C 9.695887 10.778793 9.597978 7.180279 5.444124 16 C 11.066575 12.151118 10.985525 8.562652 6.797944 17 C 11.651997 12.737367 11.776439 9.403076 7.369145 18 C 10.961378 12.035925 11.299542 9.022338 6.747692 19 C 9.571952 10.645223 9.952099 7.718540 5.376430 20 H 9.154755 10.205425 9.738570 7.645174 5.135288 21 H 11.593214 12.652581 12.067271 9.856596 7.473385 22 H 12.737335 13.822527 12.853855 10.471026 8.454993 23 H 11.774271 12.851664 11.543215 9.100539 7.557941 24 H 9.400377 10.468337 9.099855 6.662336 5.276843 25 H 6.967279 8.039775 7.445005 5.350072 2.823389 26 H 7.348067 8.402905 6.957884 4.515050 3.415079 27 H 5.147842 6.163338 4.590507 2.151981 2.103109 28 H 4.816298 5.881011 5.554778 3.834335 1.089667 29 H 3.399474 4.298443 4.954959 4.304889 2.658963 30 H 2.157130 2.490847 4.301827 4.962173 4.621002 11 12 13 14 15 11 C 0.000000 12 C 1.454934 0.000000 13 C 2.512815 1.353385 0.000000 14 C 3.886287 2.522790 1.462970 0.000000 15 C 4.517343 3.064914 2.531717 1.410062 0.000000 16 C 5.905165 4.451531 3.798266 2.437285 1.390810 17 C 6.666863 5.243471 4.288267 2.826237 2.421918 18 C 6.269158 4.954763 3.763374 2.442950 2.789451 19 C 4.978719 3.752813 2.471267 1.408514 2.411853 20 H 5.007772 4.008626 2.659594 2.156467 3.398572 21 H 7.128346 5.884240 4.621296 3.422261 3.876314 22 H 7.744287 6.313681 5.374743 3.912773 3.405890 23 H 6.554632 5.120667 4.675023 3.417185 2.146305 24 H 4.172691 2.794265 2.773590 2.166273 1.086053 25 H 2.752956 2.102303 1.089643 2.155894 3.455407 26 H 2.149863 1.088719 2.102655 2.764177 2.769021 27 H 1.088730 2.149764 3.415222 4.669267 5.061252 28 H 2.101962 2.751761 2.822335 4.212549 5.305935 29 H 4.008043 5.005871 5.132659 6.477405 7.608821 30 H 5.884438 7.127492 7.471778 8.868846 9.936760 16 17 18 19 20 16 C 0.000000 17 C 1.398670 0.000000 18 C 2.412248 1.395490 0.000000 19 C 2.780275 2.416108 1.393071 0.000000 20 H 3.868027 3.399523 2.150351 1.087755 0.000000 21 H 3.400716 2.157135 1.086887 2.150346 2.470610 22 H 2.160643 1.086540 2.158858 3.402657 4.298467 23 H 1.086996 2.157773 3.398854 3.867250 4.955003 24 H 2.141642 3.399258 3.875318 3.402680 4.305001 25 H 4.592146 4.816824 3.996992 2.605488 2.326932 26 H 4.118735 5.145454 5.148956 4.143944 4.634952 27 H 6.440189 7.346892 7.095603 5.868045 5.993230 28 H 6.582132 6.966641 6.188256 4.803653 4.402718 29 H 8.859157 9.152027 8.251281 6.887584 6.287307 30 H 11.232454 11.591227 10.707927 9.336262 8.726718 21 22 23 24 25 21 H 0.000000 22 H 2.490885 0.000000 23 H 4.301843 2.488879 0.000000 24 H 4.962187 4.293116 2.456206 0.000000 25 H 4.659053 5.881564 5.554739 3.833856 0.000000 26 H 6.167479 6.160845 4.587658 2.149286 3.062469 27 H 8.008371 8.401584 6.955060 4.511974 3.798139 28 H 6.809692 8.039154 7.442537 5.346789 2.222497 29 H 8.725873 10.202661 9.734116 7.640339 4.400482 30 H 11.176472 12.650510 12.063331 9.852376 6.808478 26 27 28 29 30 26 H 0.000000 27 H 2.367888 0.000000 28 H 3.797081 3.062562 0.000000 29 H 5.991798 4.635693 2.325651 0.000000 30 H 8.008165 6.169342 4.658160 2.470731 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3439774 0.1526715 0.1441233 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5377751284 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000009 -0.000082 -0.000007 Rot= 1.000000 0.000008 0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111127830 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000772 0.000000402 0.000001500 2 6 0.000001024 0.000002212 -0.000001609 3 6 0.000000515 -0.000002387 0.000002073 4 6 0.000000350 -0.000000287 0.000002935 5 6 0.000000976 -0.000001694 -0.000001675 6 6 -0.000000253 0.000000294 -0.000000474 7 1 0.000000867 0.000000073 -0.000000012 8 1 0.000000648 0.000000021 -0.000000281 9 1 -0.000001091 0.000000665 0.000001663 10 6 -0.000049856 0.000572608 -0.000013098 11 6 0.000049845 -0.001208191 0.000020582 12 6 0.000048888 0.001205647 -0.000018952 13 6 -0.000047338 -0.000573212 0.000009559 14 6 0.000000560 0.000001581 0.000000049 15 6 -0.000001037 0.000000380 -0.000003942 16 6 0.000000499 0.000000255 0.000001928 17 6 -0.000004047 0.000002100 0.000001151 18 6 0.000002141 -0.000000247 -0.000001430 19 6 -0.000000457 -0.000000923 -0.000000502 20 1 0.000000252 0.000000674 0.000000025 21 1 -0.000000332 0.000000932 0.000000221 22 1 -0.000000870 -0.000000558 -0.000000006 23 1 -0.000000930 -0.000000369 0.000000340 24 1 -0.000000975 -0.000002993 -0.000002263 25 1 0.000000556 0.000001839 -0.000000802 26 1 -0.000002057 0.000002983 0.000001598 27 1 0.000000014 -0.000001737 -0.000000415 28 1 0.000000420 -0.000000608 0.000001338 29 1 0.000000127 0.000000166 -0.000000097 30 1 0.000000789 0.000000375 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208191 RMS 0.000199459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574514 RMS 0.000067610 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-07 DEPred=-1.57D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.75D-03 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00179 0.00219 0.01345 0.01715 0.01805 Eigenvalues --- 0.01945 0.02017 0.02046 0.02083 0.02129 Eigenvalues --- 0.02140 0.02155 0.02179 0.02204 0.02239 Eigenvalues --- 0.02370 0.02437 0.02486 0.02567 0.02577 Eigenvalues --- 0.02619 0.02679 0.02727 0.02769 0.02807 Eigenvalues --- 0.02869 0.11798 0.11945 0.12190 0.12516 Eigenvalues --- 0.13116 0.13548 0.14010 0.14240 0.14676 Eigenvalues --- 0.15456 0.15541 0.15803 0.15905 0.15984 Eigenvalues --- 0.17267 0.18986 0.19959 0.20660 0.21007 Eigenvalues --- 0.21958 0.22203 0.22339 0.22698 0.23180 Eigenvalues --- 0.23957 0.24784 0.32429 0.33013 0.33618 Eigenvalues --- 0.34831 0.34948 0.35073 0.35097 0.35120 Eigenvalues --- 0.35158 0.35188 0.35203 0.35214 0.35230 Eigenvalues --- 0.35268 0.35325 0.35433 0.35669 0.37285 Eigenvalues --- 0.38217 0.41836 0.42138 0.42376 0.42821 Eigenvalues --- 0.44756 0.45615 0.46608 0.47791 0.48584 Eigenvalues --- 0.48779 0.58592 0.591011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.25598759D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11848 -0.11848 Iteration 1 RMS(Cart)= 0.00088641 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66168 0.00000 0.00000 0.00000 0.00000 2.66168 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66457 0.00000 0.00000 0.00000 0.00000 2.66457 R7 2.76456 0.00000 0.00000 -0.00001 -0.00001 2.76456 R8 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55756 0.00000 0.00000 0.00001 0.00000 2.55756 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.74943 0.00000 0.00000 -0.00001 -0.00001 2.74942 R16 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R17 2.55753 0.00000 0.00000 0.00001 0.00001 2.55753 R18 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R19 2.76461 0.00000 0.00000 -0.00001 -0.00001 2.76461 R20 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R21 2.66463 0.00000 0.00000 0.00000 0.00000 2.66463 R22 2.66171 0.00000 0.00000 0.00000 0.00000 2.66170 R23 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R24 2.05234 0.00000 0.00000 0.00000 0.00000 2.05234 R25 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63709 0.00000 0.00000 0.00001 0.00000 2.63710 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A2 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11851 0.00000 0.00000 0.00000 0.00000 2.11852 A5 2.08869 0.00000 0.00000 0.00000 0.00000 2.08868 A6 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A8 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A9 2.15700 -0.00001 0.00001 -0.00001 0.00000 2.15699 A10 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A11 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A12 2.07998 0.00000 -0.00001 0.00001 0.00000 2.07998 A13 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A14 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A15 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A16 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A17 2.10064 0.00000 0.00000 0.00000 0.00000 2.10063 A18 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A19 2.22035 -0.00001 0.00001 -0.00001 0.00000 2.22035 A20 1.99754 0.00000 0.00000 0.00000 0.00001 1.99755 A21 2.06505 0.00000 -0.00001 0.00001 0.00000 2.06505 A22 2.21466 0.00000 -0.00003 0.00002 -0.00001 2.21465 A23 2.06816 0.00000 0.00002 0.00000 0.00001 2.06817 A24 2.00033 0.00000 0.00001 -0.00001 0.00000 2.00032 A25 2.21520 0.00000 -0.00004 0.00002 -0.00001 2.21519 A26 2.00049 0.00000 0.00001 -0.00001 -0.00001 2.00048 A27 2.06746 0.00000 0.00003 -0.00001 0.00002 2.06748 A28 2.21954 -0.00001 0.00003 -0.00002 0.00001 2.21955 A29 2.06566 0.00000 -0.00002 0.00001 0.00000 2.06565 A30 1.99776 0.00000 -0.00001 0.00001 0.00000 1.99776 A31 2.15661 -0.00001 0.00001 -0.00001 0.00000 2.15661 A32 2.07277 0.00000 -0.00001 0.00001 0.00000 2.07277 A33 2.05380 0.00000 0.00000 0.00001 0.00000 2.05380 A34 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A35 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 A36 2.08003 0.00000 -0.00001 0.00000 0.00000 2.08003 A37 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A38 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A39 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A40 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A41 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A42 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A43 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A46 2.11848 0.00000 0.00000 0.00000 0.00000 2.11848 A47 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A48 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 D1 -0.00247 0.00000 0.00000 0.00002 0.00002 -0.00244 D2 -3.13960 0.00000 -0.00001 0.00000 -0.00001 -3.13961 D3 3.13940 0.00000 0.00000 0.00002 0.00002 3.13943 D4 0.00227 0.00000 -0.00001 0.00000 -0.00001 0.00226 D5 -0.00310 0.00000 0.00001 0.00000 0.00001 -0.00309 D6 -3.13995 0.00000 0.00000 -0.00001 -0.00001 -3.13997 D7 3.13821 0.00000 0.00001 0.00000 0.00001 3.13822 D8 0.00136 0.00000 0.00000 -0.00001 -0.00002 0.00135 D9 0.00887 0.00000 -0.00002 -0.00004 -0.00005 0.00881 D10 -3.13466 0.00000 -0.00003 0.00001 -0.00002 -3.13468 D11 -3.13716 0.00000 0.00000 -0.00001 -0.00002 -3.13717 D12 0.00250 0.00000 -0.00002 0.00004 0.00002 0.00252 D13 -0.00996 0.00000 0.00002 0.00004 0.00005 -0.00990 D14 3.12150 0.00000 0.00003 0.00009 0.00012 3.12162 D15 3.13367 0.00000 0.00003 -0.00002 0.00001 3.13369 D16 -0.01806 0.00000 0.00005 0.00003 0.00008 -0.01798 D17 3.02173 0.00000 0.00028 0.00024 0.00052 3.02225 D18 -0.09558 0.00000 0.00021 0.00023 0.00044 -0.09514 D19 -0.12192 0.00000 0.00026 0.00030 0.00056 -0.12136 D20 3.04395 0.00000 0.00019 0.00029 0.00048 3.04443 D21 0.00470 0.00000 0.00000 -0.00002 -0.00002 0.00468 D22 3.14067 0.00000 0.00000 0.00002 0.00002 3.14069 D23 -3.12682 0.00000 -0.00002 -0.00007 -0.00009 -3.12691 D24 0.00915 0.00000 -0.00001 -0.00003 -0.00005 0.00910 D25 0.00199 0.00000 -0.00001 0.00000 -0.00001 0.00198 D26 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D27 -3.13395 0.00000 -0.00002 -0.00004 -0.00005 -3.13401 D28 0.00291 0.00000 0.00000 -0.00002 -0.00003 0.00288 D29 3.11879 0.00015 0.00006 0.00004 0.00010 3.11889 D30 -0.03235 -0.00015 -0.00001 0.00006 0.00005 -0.03230 D31 -0.04791 0.00015 0.00013 0.00005 0.00018 -0.04773 D32 3.08414 -0.00014 0.00006 0.00007 0.00013 3.08426 D33 -0.18850 -0.00057 0.00000 0.00000 0.00000 -0.18850 D34 2.96184 -0.00029 0.00009 -0.00013 -0.00004 2.96181 D35 2.96232 -0.00029 0.00007 -0.00002 0.00005 2.96237 D36 -0.17053 -0.00001 0.00016 -0.00015 0.00002 -0.17051 D37 3.11680 0.00015 0.00012 -0.00007 0.00005 3.11684 D38 -0.04904 0.00015 0.00018 0.00002 0.00020 -0.04884 D39 -0.03384 -0.00014 0.00002 0.00006 0.00008 -0.03376 D40 3.08351 -0.00014 0.00009 0.00015 0.00023 3.08375 D41 -0.12320 0.00000 0.00046 0.00051 0.00097 -0.12223 D42 3.02120 0.00000 0.00044 0.00050 0.00095 3.02215 D43 3.04183 0.00000 0.00040 0.00043 0.00083 3.04266 D44 -0.09695 0.00000 0.00038 0.00042 0.00080 -0.09615 D45 3.13459 0.00000 0.00000 0.00006 0.00006 3.13466 D46 -0.01740 0.00000 0.00003 0.00013 0.00016 -0.01724 D47 -0.00978 0.00000 0.00002 0.00007 0.00009 -0.00969 D48 3.12141 0.00000 0.00005 0.00014 0.00019 3.12160 D49 -3.13549 0.00000 0.00000 -0.00006 -0.00006 -3.13556 D50 0.00193 0.00000 0.00000 -0.00002 -0.00002 0.00191 D51 0.00875 0.00000 -0.00003 -0.00007 -0.00009 0.00865 D52 -3.13702 0.00000 -0.00002 -0.00002 -0.00004 -3.13707 D53 0.00465 0.00000 -0.00001 -0.00003 -0.00003 0.00461 D54 3.14054 0.00000 0.00001 0.00001 0.00002 3.14056 D55 -3.12661 0.00000 -0.00004 -0.00010 -0.00013 -3.12675 D56 0.00928 0.00000 -0.00002 -0.00006 -0.00008 0.00920 D57 0.00187 0.00000 -0.00001 -0.00002 -0.00003 0.00185 D58 3.13870 0.00000 0.00000 0.00002 0.00003 3.13872 D59 -3.13400 0.00000 -0.00002 -0.00006 -0.00008 -3.13407 D60 0.00283 0.00000 -0.00001 -0.00002 -0.00002 0.00280 D61 -0.00293 0.00000 0.00000 0.00002 0.00003 -0.00291 D62 3.13824 0.00000 0.00001 0.00002 0.00003 3.13827 D63 -3.13975 0.00000 -0.00001 -0.00002 -0.00003 -3.13978 D64 0.00142 0.00000 0.00000 -0.00002 -0.00002 0.00140 D65 -0.00251 0.00000 0.00001 0.00002 0.00003 -0.00248 D66 -3.13990 0.00000 0.00001 -0.00002 -0.00001 -3.13992 D67 3.13950 0.00000 0.00000 0.00003 0.00003 3.13953 D68 0.00211 0.00000 0.00000 -0.00002 -0.00002 0.00209 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003718 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-5.875233D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751347 0.271579 0.134663 2 6 0 2.617408 0.291948 1.521116 3 6 0 1.379955 0.033702 2.142325 4 6 0 0.278479 -0.258134 1.311805 5 6 0 0.411473 -0.277261 -0.072518 6 6 0 1.647497 -0.011612 -0.670771 7 1 0 1.747366 -0.030132 -1.752558 8 1 0 -0.452776 -0.505901 -0.690869 9 1 0 -0.688071 -0.481101 1.753901 10 6 0 1.302989 0.078813 3.602542 11 6 0 0.189798 -0.012864 4.366806 12 6 0 0.124139 0.006619 5.820123 13 6 0 1.163540 -0.083609 6.682194 14 6 0 1.106798 -0.035916 8.143281 15 6 0 -0.066011 0.258228 8.868727 16 6 0 -0.060342 0.281018 10.259339 17 6 0 1.115588 0.016766 10.969015 18 6 0 2.288371 -0.268896 10.268748 19 6 0 2.282022 -0.292885 8.875897 20 1 0 3.199764 -0.517883 8.337069 21 1 0 3.210129 -0.473103 10.807251 22 1 0 1.116022 0.038275 12.055342 23 1 0 -0.977505 0.511508 10.795293 24 1 0 -0.987912 0.480326 8.339311 25 1 0 2.163338 -0.228740 6.273949 26 1 0 -0.881463 0.096605 6.227534 27 1 0 -0.774994 -0.103576 3.870538 28 1 0 2.261299 0.224146 4.100433 29 1 0 3.481867 0.515298 2.142388 30 1 0 3.718561 0.476780 -0.316674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.442951 1.408503 0.000000 4 C 2.789505 2.411843 1.410029 0.000000 5 C 2.412294 2.780254 2.437250 1.390828 0.000000 6 C 1.395495 2.416039 2.826153 2.421898 1.398653 7 H 2.158846 3.402595 3.912695 3.405868 2.160606 8 H 3.398880 3.867230 3.417172 2.146352 1.086996 9 H 3.875313 3.402643 2.166247 1.085993 2.141577 10 C 3.763122 2.470923 1.462940 2.531922 3.798375 11 C 4.955146 3.752885 2.523283 3.066113 4.452711 12 C 6.268722 4.977877 3.886387 4.518721 5.906468 13 C 6.746662 5.375082 4.546538 5.445628 6.799209 14 C 8.181507 6.800185 6.007573 6.885097 8.248702 15 C 9.177230 7.822357 6.883728 7.582372 8.969983 16 C 10.507842 9.139311 8.247516 8.970164 10.357680 17 C 10.960101 9.570475 8.830664 9.697320 11.067867 18 C 10.159042 8.771766 8.182636 9.179684 10.510213 19 C 8.772004 7.385616 6.801571 7.825016 9.141845 20 H 8.252501 6.888554 6.480030 7.612864 8.863047 21 H 10.708369 9.336431 8.870588 9.940034 11.235667 22 H 12.034587 10.643703 9.916530 10.780209 12.152404 23 H 11.296501 9.948968 8.981078 9.597207 10.984567 24 H 9.018973 7.715024 6.648977 7.178781 8.561021 25 H 6.187642 4.802783 4.213417 5.308147 6.583998 26 H 7.095843 5.867761 4.669785 5.063170 6.442213 27 H 5.150979 4.145433 2.765750 2.771427 4.121354 28 H 3.996214 2.604666 2.155741 3.455519 4.592034 29 H 2.150352 1.087729 2.156378 3.398493 3.867981 30 H 1.086884 2.150389 3.422291 3.876365 3.400738 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 2.157747 2.488807 0.000000 9 H 3.399166 4.293015 2.456192 0.000000 10 C 4.288131 5.374611 4.675252 2.774040 0.000000 11 C 5.244241 6.314501 5.122115 2.795920 1.353402 12 C 6.667282 7.744786 6.556563 4.175130 2.512481 13 C 7.369226 8.455103 7.559952 5.279634 3.087083 14 C 8.830655 9.916552 8.983060 6.651610 4.546423 15 C 9.695924 10.778831 9.597883 7.180133 5.444176 16 C 11.066600 12.151144 10.985458 8.562554 6.797977 17 C 11.651968 12.737338 11.776495 9.403158 7.369117 18 C 10.961295 12.035842 11.299702 9.022574 6.747605 19 C 9.571866 10.645138 9.952262 7.718789 5.376331 20 H 9.154617 10.205289 9.738832 7.645567 5.135128 21 H 11.593092 12.652459 12.067507 9.856935 7.473261 22 H 12.737303 13.822495 12.853915 10.471111 8.454964 23 H 11.774332 12.851726 11.543066 9.100319 7.558011 24 H 9.400476 10.468435 9.099624 6.661972 5.276970 25 H 6.967236 8.039733 7.445103 5.350238 2.823332 26 H 7.348058 8.402896 6.957807 4.514923 3.415073 27 H 5.147854 6.163352 4.590438 2.151797 2.103117 28 H 4.816297 5.881011 5.554795 3.834366 1.089667 29 H 3.399472 4.298441 4.954958 4.304894 2.658962 30 H 2.157132 2.490850 4.301829 4.962179 4.620998 11 12 13 14 15 11 C 0.000000 12 C 1.454930 0.000000 13 C 2.512808 1.353389 0.000000 14 C 3.886282 2.522795 1.462966 0.000000 15 C 4.517325 3.064874 2.531714 1.410062 0.000000 16 C 5.905157 4.451513 3.798263 2.437286 1.390810 17 C 6.666868 5.243488 4.288264 2.826238 2.421918 18 C 6.269169 4.954803 3.763369 2.442949 2.789450 19 C 4.978727 3.752854 2.471261 1.408513 2.411853 20 H 5.007787 4.008689 2.659588 2.156467 3.398572 21 H 7.128363 5.884294 4.621291 3.422261 3.876314 22 H 7.744294 6.313698 5.374740 3.912775 3.405891 23 H 6.554617 5.120630 4.675021 3.417186 2.146306 24 H 4.172653 2.794166 2.773591 2.166274 1.086053 25 H 2.752936 2.102304 1.089643 2.155889 3.455431 26 H 2.149859 1.088722 2.102672 2.764206 2.768932 27 H 1.088731 2.149759 3.415219 4.669267 5.061171 28 H 2.101961 2.751745 2.822282 4.212497 5.306049 29 H 4.008080 5.005879 5.132560 6.477308 7.609019 30 H 5.884463 7.127496 7.471702 8.868766 9.936918 16 17 18 19 20 16 C 0.000000 17 C 1.398670 0.000000 18 C 2.412249 1.395492 0.000000 19 C 2.780277 2.416111 1.393071 0.000000 20 H 3.868030 3.399527 2.150352 1.087755 0.000000 21 H 3.400718 2.157137 1.086887 2.150346 2.470610 22 H 2.160644 1.086540 2.158859 3.402659 4.298470 23 H 1.086997 2.157774 3.398857 3.867253 4.955007 24 H 2.141639 3.399256 3.875318 3.402682 4.305004 25 H 4.592160 4.816814 3.996956 2.605443 2.326853 26 H 4.118701 5.145506 5.149063 4.144052 4.635099 27 H 6.440141 7.346915 7.095677 5.868118 5.993350 28 H 6.582201 6.966569 6.188048 4.803417 4.402318 29 H 8.859290 9.151894 8.250886 6.887158 6.286582 30 H 11.232563 11.591111 10.707597 9.335920 8.726154 21 22 23 24 25 21 H 0.000000 22 H 2.490887 0.000000 23 H 4.301846 2.488882 0.000000 24 H 4.962187 4.293115 2.456202 0.000000 25 H 4.659003 5.881553 5.554764 3.833910 0.000000 26 H 6.167617 6.160901 4.587569 2.148994 3.062484 27 H 8.008480 8.401612 6.954967 4.511785 3.798137 28 H 6.809394 8.039078 7.442686 5.347063 2.222358 29 H 8.725288 10.202521 9.734412 7.640812 4.400218 30 H 11.175979 12.650386 12.063584 9.852765 6.808289 26 27 28 29 30 26 H 0.000000 27 H 2.367876 0.000000 28 H 3.797074 3.062569 0.000000 29 H 5.991859 4.635771 2.325618 0.000000 30 H 8.008209 6.169408 4.658140 2.470727 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3439523 0.1526753 0.1441214 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5388180196 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000005 -0.000052 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111127837 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000594 0.000000155 0.000000559 2 6 0.000000584 0.000000387 -0.000000236 3 6 0.000000456 -0.000000835 0.000001421 4 6 0.000000411 -0.000000360 -0.000000143 5 6 0.000000762 -0.000000462 -0.000000363 6 6 -0.000000200 0.000000119 -0.000000184 7 1 0.000000763 -0.000000112 0.000000114 8 1 0.000000708 -0.000000527 -0.000000197 9 1 0.000000347 -0.000000400 -0.000000069 10 6 -0.000052520 0.000567352 -0.000012169 11 6 0.000051214 -0.001199856 0.000019706 12 6 0.000051458 0.001199427 -0.000015818 13 6 -0.000052140 -0.000567817 0.000007276 14 6 -0.000000408 0.000000773 -0.000000738 15 6 -0.000000796 0.000000212 -0.000000073 16 6 -0.000000434 -0.000000502 -0.000000197 17 6 -0.000001123 0.000000651 0.000000284 18 6 0.000000310 0.000000283 -0.000000420 19 6 -0.000000170 0.000000167 0.000000486 20 1 -0.000000085 0.000000632 0.000000239 21 1 -0.000000483 0.000000773 0.000000300 22 1 -0.000000799 0.000000004 -0.000000068 23 1 -0.000000504 -0.000000258 0.000000082 24 1 -0.000000640 -0.000001138 -0.000000559 25 1 -0.000000025 0.000000048 0.000000481 26 1 0.000000889 -0.000000065 -0.000000326 27 1 0.000001004 -0.000000744 0.000000258 28 1 0.000000154 0.000000733 -0.000000151 29 1 0.000000234 0.000000684 0.000000121 30 1 0.000000441 0.000000672 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199856 RMS 0.000198164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000572679 RMS 0.000067370 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.52D-09 DEPred=-5.88D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.13D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00154 0.00219 0.01325 0.01709 0.01802 Eigenvalues --- 0.01948 0.02017 0.02044 0.02082 0.02137 Eigenvalues --- 0.02147 0.02156 0.02181 0.02220 0.02241 Eigenvalues --- 0.02372 0.02429 0.02479 0.02567 0.02579 Eigenvalues --- 0.02621 0.02675 0.02725 0.02768 0.02808 Eigenvalues --- 0.02864 0.11810 0.11945 0.12191 0.12516 Eigenvalues --- 0.13116 0.13550 0.14002 0.14241 0.14671 Eigenvalues --- 0.15456 0.15541 0.15803 0.15905 0.15985 Eigenvalues --- 0.17263 0.18934 0.20498 0.20666 0.21121 Eigenvalues --- 0.21978 0.22206 0.22344 0.22747 0.23208 Eigenvalues --- 0.23952 0.24769 0.32357 0.33015 0.33608 Eigenvalues --- 0.34832 0.34952 0.35074 0.35096 0.35118 Eigenvalues --- 0.35159 0.35188 0.35207 0.35214 0.35228 Eigenvalues --- 0.35325 0.35381 0.35433 0.35617 0.37319 Eigenvalues --- 0.38312 0.41839 0.42144 0.42372 0.42823 Eigenvalues --- 0.44752 0.45615 0.46602 0.47794 0.48589 Eigenvalues --- 0.48780 0.58579 0.592171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.11533580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21764 -0.23927 0.02163 Iteration 1 RMS(Cart)= 0.00015184 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.63710 0.00000 0.00000 0.00000 0.00000 2.63711 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66168 0.00000 0.00000 0.00000 0.00000 2.66169 R5 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R6 2.66457 0.00000 0.00000 0.00000 0.00000 2.66457 R7 2.76456 0.00000 0.00000 0.00000 0.00000 2.76455 R8 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.55756 0.00000 0.00000 0.00000 0.00000 2.55756 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.74942 0.00000 0.00000 0.00000 0.00000 2.74942 R16 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R17 2.55753 0.00000 0.00000 0.00000 0.00000 2.55754 R18 2.05739 0.00000 0.00000 0.00000 0.00000 2.05738 R19 2.76461 0.00000 0.00000 0.00000 0.00000 2.76460 R20 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R21 2.66463 0.00000 0.00000 0.00000 0.00000 2.66463 R22 2.66170 0.00000 0.00000 0.00000 0.00000 2.66171 R23 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R24 2.05234 0.00000 0.00000 0.00000 0.00000 2.05234 R25 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 A1 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A2 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A4 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A5 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A6 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A8 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A9 2.15699 0.00000 0.00000 0.00000 0.00000 2.15700 A10 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A11 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A12 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A13 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A14 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A15 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A16 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A17 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A18 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A19 2.22035 0.00000 0.00000 0.00001 0.00000 2.22035 A20 1.99755 0.00000 0.00000 0.00000 0.00000 1.99754 A21 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A22 2.21465 0.00000 0.00000 0.00000 0.00000 2.21466 A23 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 A24 2.00032 0.00000 0.00000 0.00000 0.00000 2.00032 A25 2.21519 0.00000 0.00000 0.00000 0.00001 2.21520 A26 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A27 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A28 2.21955 0.00000 0.00000 0.00001 0.00000 2.21955 A29 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 A30 1.99776 0.00000 0.00000 0.00000 0.00000 1.99775 A31 2.15661 0.00000 0.00000 0.00001 0.00001 2.15662 A32 2.07277 0.00000 0.00000 -0.00001 0.00000 2.07277 A33 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 A34 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A35 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A36 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A37 2.10325 0.00000 0.00000 0.00000 0.00000 2.10326 A38 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A39 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A40 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A41 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A42 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A43 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A46 2.11848 0.00000 0.00000 0.00000 0.00000 2.11848 A47 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A48 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 D1 -0.00244 0.00000 0.00000 0.00000 0.00001 -0.00244 D2 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D3 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D4 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D5 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D6 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D7 3.13822 0.00000 0.00000 0.00000 0.00001 3.13823 D8 0.00135 0.00000 0.00000 0.00001 0.00000 0.00135 D9 0.00881 0.00000 -0.00001 0.00000 -0.00001 0.00881 D10 -3.13468 0.00000 0.00000 -0.00001 0.00000 -3.13468 D11 -3.13717 0.00000 0.00000 0.00000 -0.00001 -3.13718 D12 0.00252 0.00000 0.00001 -0.00001 0.00000 0.00252 D13 -0.00990 0.00000 0.00001 0.00000 0.00001 -0.00990 D14 3.12162 0.00000 0.00002 0.00000 0.00002 3.12164 D15 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D16 -0.01798 0.00000 0.00001 0.00000 0.00001 -0.01796 D17 3.02225 0.00000 0.00006 0.00003 0.00009 3.02234 D18 -0.09514 0.00000 0.00006 0.00003 0.00008 -0.09506 D19 -0.12136 0.00000 0.00007 0.00003 0.00010 -0.12126 D20 3.04443 0.00000 0.00007 0.00002 0.00009 3.04452 D21 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D22 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D23 -3.12691 0.00000 -0.00002 0.00000 -0.00001 -3.12692 D24 0.00910 0.00000 -0.00001 0.00000 -0.00001 0.00909 D25 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D26 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D27 -3.13401 0.00000 -0.00001 0.00000 -0.00001 -3.13401 D28 0.00288 0.00000 -0.00001 0.00000 -0.00001 0.00287 D29 3.11889 0.00015 0.00001 -0.00002 -0.00001 3.11887 D30 -0.03230 -0.00015 0.00001 -0.00001 0.00000 -0.03230 D31 -0.04773 0.00015 0.00001 -0.00002 -0.00001 -0.04774 D32 3.08426 -0.00015 0.00002 -0.00001 0.00001 3.08427 D33 -0.18850 -0.00057 0.00000 0.00000 0.00000 -0.18850 D34 2.96181 -0.00029 -0.00002 0.00000 -0.00003 2.96178 D35 2.96237 -0.00029 0.00000 -0.00001 -0.00001 2.96236 D36 -0.17051 -0.00001 -0.00003 -0.00002 -0.00004 -0.17055 D37 3.11684 0.00014 -0.00001 -0.00001 -0.00002 3.11682 D38 -0.04884 0.00015 0.00001 -0.00001 0.00000 -0.04884 D39 -0.03376 -0.00015 0.00001 -0.00001 0.00000 -0.03375 D40 3.08375 -0.00015 0.00004 0.00000 0.00003 3.08378 D41 -0.12223 0.00000 0.00013 0.00007 0.00020 -0.12203 D42 3.02215 0.00000 0.00013 0.00007 0.00020 3.02234 D43 3.04266 0.00000 0.00011 0.00007 0.00017 3.04283 D44 -0.09615 0.00000 0.00010 0.00007 0.00017 -0.09598 D45 3.13466 0.00000 0.00001 0.00000 0.00002 3.13467 D46 -0.01724 0.00000 0.00003 0.00001 0.00004 -0.01720 D47 -0.00969 0.00000 0.00002 0.00000 0.00002 -0.00967 D48 3.12160 0.00000 0.00003 0.00001 0.00004 3.12164 D49 -3.13556 0.00000 -0.00001 0.00000 -0.00002 -3.13557 D50 0.00191 0.00000 0.00000 0.00000 -0.00001 0.00190 D51 0.00865 0.00000 -0.00002 0.00000 -0.00002 0.00863 D52 -3.13707 0.00000 -0.00001 0.00000 -0.00001 -3.13708 D53 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00461 D54 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D55 -3.12675 0.00000 -0.00002 -0.00001 -0.00003 -3.12677 D56 0.00920 0.00000 -0.00001 -0.00001 -0.00002 0.00917 D57 0.00185 0.00000 0.00000 0.00000 -0.00001 0.00184 D58 3.13872 0.00000 0.00001 0.00000 0.00001 3.13873 D59 -3.13407 0.00000 -0.00001 0.00000 -0.00001 -3.13408 D60 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D61 -0.00291 0.00000 0.00001 0.00000 0.00001 -0.00290 D62 3.13827 0.00000 0.00000 0.00000 0.00001 3.13828 D63 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 D64 0.00140 0.00000 -0.00001 0.00000 0.00000 0.00139 D65 -0.00248 0.00000 0.00000 0.00000 0.00001 -0.00247 D66 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D67 3.13953 0.00000 0.00001 0.00000 0.00001 3.13953 D68 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.590640D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4629 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3534 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4549 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0887 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3534 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0887 -DE/DX = 0.0 ! ! R19 R(13,14) 1.463 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0896 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4085 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.089 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7417 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1693 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3821 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6728 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9446 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6763 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.737 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9576 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8658 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1742 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5058 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5424 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.951 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3868 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3575 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2551 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2167 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.4509 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.3186 -DE/DX = 0.0 ! ! A22 A(10,11,12) 126.8902 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.4976 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.6101 -DE/DX = 0.0 ! ! A25 A(11,12,13) 126.9211 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.6192 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.4579 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.1708 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.3532 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.4631 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.5646 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.761 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6742 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9595 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.861 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1769 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.5076 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5395 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9521 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3822 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2577 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3595 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0941 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1698 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7361 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3801 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.95 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6695 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.14 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.8864 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8758 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.1295 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1771 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.907 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8069 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0771 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.505 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.6037 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7468 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5674 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.8555 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.5471 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.03 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 173.1621 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -5.4512 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -6.9535 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 174.4331 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2682 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9484 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.1587 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.5215 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1136 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8437 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.5653 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1648 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 178.699 -DE/DX = 0.0001 ! ! D30 D(3,10,11,27) -1.8508 -DE/DX = -0.0001 ! ! D31 D(28,10,11,12) -2.735 -DE/DX = 0.0001 ! ! D32 D(28,10,11,27) 176.7153 -DE/DX = -0.0001 ! ! D33 D(10,11,12,13) -10.8 -DE/DX = -0.0006 ! ! D34 D(10,11,12,26) 169.699 -DE/DX = -0.0003 ! ! D35 D(27,11,12,13) 169.7314 -DE/DX = -0.0003 ! ! D36 D(27,11,12,26) -9.7696 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.5818 -DE/DX = 0.0001 ! ! D38 D(11,12,13,25) -2.7984 -DE/DX = 0.0001 ! ! D39 D(26,12,13,14) -1.9341 -DE/DX = -0.0001 ! ! D40 D(26,12,13,25) 176.6856 -DE/DX = -0.0001 ! ! D41 D(12,13,14,15) -7.003 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 173.1564 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 174.3315 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -5.5091 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6026 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.9877 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.5552 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 178.8545 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.6542 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.1094 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.4958 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.7406 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.2643 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9406 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.1494 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.527 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.1059 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8357 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.5692 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1606 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1665 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8096 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.896 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0801 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.1421 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9041 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.8817 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.1197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01265728 RMS(Int)= 0.00369548 Iteration 2 RMS(Cart)= 0.00015754 RMS(Int)= 0.00369515 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00369515 Iteration 1 RMS(Cart)= 0.00642527 RMS(Int)= 0.00187868 Iteration 2 RMS(Cart)= 0.00326516 RMS(Int)= 0.00210028 Iteration 3 RMS(Cart)= 0.00165969 RMS(Int)= 0.00235289 Iteration 4 RMS(Cart)= 0.00084369 RMS(Int)= 0.00250657 Iteration 5 RMS(Cart)= 0.00042889 RMS(Int)= 0.00258993 Iteration 6 RMS(Cart)= 0.00021803 RMS(Int)= 0.00263352 Iteration 7 RMS(Cart)= 0.00011084 RMS(Int)= 0.00265597 Iteration 8 RMS(Cart)= 0.00005635 RMS(Int)= 0.00266746 Iteration 9 RMS(Cart)= 0.00002865 RMS(Int)= 0.00267332 Iteration 10 RMS(Cart)= 0.00001456 RMS(Int)= 0.00267630 Iteration 11 RMS(Cart)= 0.00000740 RMS(Int)= 0.00267782 Iteration 12 RMS(Cart)= 0.00000376 RMS(Int)= 0.00267859 Iteration 13 RMS(Cart)= 0.00000191 RMS(Int)= 0.00267899 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00267919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758085 0.245518 0.138558 2 6 0 2.622930 0.262916 1.524932 3 6 0 1.379370 0.029029 2.143634 4 6 0 0.272792 -0.235232 1.310627 5 6 0 0.407026 -0.251376 -0.073615 6 6 0 1.649292 -0.010160 -0.669329 7 1 0 1.750054 -0.026261 -1.751072 8 1 0 -0.461259 -0.458518 -0.693915 9 1 0 -0.698943 -0.438967 1.750671 10 6 0 1.301628 0.069608 3.603942 11 6 0 0.185764 -0.001159 4.366556 12 6 0 0.120132 -0.004965 5.820014 13 6 0 1.162333 -0.074367 6.680657 14 6 0 1.106346 -0.031240 8.141915 15 6 0 -0.071803 0.235282 8.869425 16 6 0 -0.064916 0.255067 10.260078 17 6 0 1.117466 0.015268 10.967750 18 6 0 2.295430 -0.242848 10.265439 19 6 0 2.287887 -0.263842 8.872546 20 1 0 3.209727 -0.467302 8.332114 21 1 0 3.222157 -0.427856 10.802379 22 1 0 1.118767 0.034336 12.054122 23 1 0 -0.986304 0.464028 10.797649 24 1 0 -0.999067 0.438121 8.341616 25 1 0 2.164592 -0.196621 6.270906 26 1 0 -0.885523 0.077297 6.228928 27 1 0 -0.778975 -0.084066 3.868821 28 1 0 2.262279 0.192017 4.103526 29 1 0 3.491306 0.464762 2.148130 30 1 0 3.730104 0.431533 -0.310803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.442960 1.408522 0.000000 4 C 2.789542 2.411892 1.410053 0.000000 5 C 2.412343 2.780302 2.437267 1.390829 0.000000 6 C 1.395519 2.416056 2.826156 2.421907 1.398672 7 H 2.158864 3.402608 3.912698 3.405873 2.160616 8 H 3.398949 3.867296 3.417208 2.146364 1.087015 9 H 3.875367 3.402710 2.166293 1.086009 2.141582 10 C 3.763124 2.470928 1.462938 2.531940 3.798390 11 C 4.955164 3.752910 2.523289 3.066116 4.452716 12 C 6.269010 4.978301 3.886207 4.517842 5.905750 13 C 6.741499 5.369227 4.543388 5.445583 6.798677 14 C 8.176708 6.794925 6.004793 6.884977 8.248177 15 C 9.178040 7.823294 6.883655 7.581264 8.969062 16 C 10.507835 9.139329 8.247043 8.969231 10.356854 17 C 10.955184 9.565279 8.828013 9.697229 11.067410 18 C 10.149201 8.761250 8.177823 9.180402 10.510098 19 C 8.761454 7.374086 6.796281 7.825857 9.141749 20 H 8.236896 6.871337 6.472545 7.614507 8.863297 21 H 10.695133 9.322406 8.864450 9.941288 11.235806 22 H 12.029657 10.638543 9.913915 10.780122 12.151963 23 H 11.299753 9.952401 8.982072 9.595722 10.983513 24 H 9.024603 7.721187 6.651263 7.176757 8.559709 25 H 6.176846 4.790148 4.207359 5.308933 6.583691 26 H 7.099069 5.871223 4.671370 5.062514 6.442108 27 H 5.151144 4.145741 2.765414 2.770094 4.120363 28 H 3.996206 2.604658 2.155753 3.455558 4.592066 29 H 2.150363 1.087747 2.156422 3.398564 3.868047 30 H 1.086899 2.150394 3.422313 3.876418 3.400804 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 2.157789 2.488842 0.000000 9 H 3.399188 4.293031 2.456192 0.000000 10 C 4.288132 5.374612 4.675282 2.774084 0.000000 11 C 5.244248 6.314508 5.122127 2.795932 1.353418 12 C 6.667078 7.744575 6.555532 4.173583 2.512463 13 C 7.366379 8.452324 7.560948 5.282238 3.083230 14 C 8.827981 9.913908 8.983977 6.653819 4.543292 15 C 9.695888 10.778800 9.596381 7.178063 5.444178 16 C 11.066200 12.150761 10.984364 8.561173 6.797498 17 C 11.649253 12.734612 11.777576 9.405330 7.366312 18 C 10.956313 12.030831 11.302800 9.028068 6.742463 19 C 9.566584 10.639877 9.955546 7.724825 5.370483 20 H 9.147126 10.197834 9.743995 7.654665 5.126863 21 H 11.586564 12.645849 12.072004 9.864511 7.466820 22 H 12.734585 13.819754 12.855032 10.473261 8.452232 23 H 11.775517 12.852955 11.540486 9.096472 7.559076 24 H 9.402760 10.470706 9.095825 6.655819 5.279636 25 H 6.961837 8.034489 7.447982 5.356407 2.815721 26 H 7.349754 8.404605 6.956497 4.511776 3.416758 27 H 5.147499 6.162996 4.589087 2.149167 2.103018 28 H 4.816303 5.881016 5.554845 3.834436 1.089688 29 H 3.399506 4.298470 4.955042 4.304984 2.658990 30 H 2.157178 2.490894 4.301918 4.962248 4.621008 11 12 13 14 15 11 C 0.000000 12 C 1.454944 0.000000 13 C 2.512789 1.353405 0.000000 14 C 3.886092 2.522803 1.462966 0.000000 15 C 4.516423 3.064877 2.531735 1.410086 0.000000 16 C 5.904413 4.451520 3.798279 2.437303 1.390810 17 C 6.666641 5.243499 4.288265 2.826240 2.421928 18 C 6.269443 4.954827 3.763370 2.442960 2.789490 19 C 4.979143 3.752883 2.471265 1.408533 2.411902 20 H 5.008722 4.008741 2.659612 2.156510 3.398642 21 H 7.128925 5.884332 4.621301 3.422284 3.876369 22 H 7.744058 6.313709 5.374741 3.912777 3.405897 23 H 6.553556 5.120645 4.675054 3.417221 2.146318 24 H 4.171078 2.794174 2.773640 2.166321 1.086068 25 H 2.753273 2.102345 1.089663 2.155900 3.455475 26 H 2.149939 1.088723 2.102563 2.763845 2.767549 27 H 1.088732 2.149838 3.416898 4.670820 5.060447 28 H 2.102002 2.752077 2.814684 4.206495 5.306939 29 H 4.008130 5.006815 5.124313 6.469893 7.610797 30 H 5.884493 7.128068 7.465246 8.862658 9.938290 16 17 18 19 20 16 C 0.000000 17 C 1.398689 0.000000 18 C 2.412298 1.395516 0.000000 19 C 2.780323 2.416127 1.393071 0.000000 20 H 3.868094 3.399560 2.150364 1.087774 0.000000 21 H 3.400783 2.157182 1.086902 2.150353 2.470611 22 H 2.160654 1.086540 2.158878 3.402672 4.298499 23 H 1.087015 2.157815 3.398926 3.867317 4.955090 24 H 2.141644 3.399279 3.875374 3.402750 4.305093 25 H 4.592191 4.816816 3.996942 2.605427 2.326833 26 H 4.117665 5.145119 5.149211 4.144348 4.635844 27 H 6.439958 7.348548 7.098866 5.871561 5.998134 28 H 6.582016 6.961279 6.177327 4.790826 4.383300 29 H 8.859706 9.144554 8.235383 6.869997 6.260167 30 H 11.232847 11.584685 10.694390 9.321880 8.705097 21 22 23 24 25 21 H 0.000000 22 H 2.490930 0.000000 23 H 4.301932 2.488912 0.000000 24 H 4.962258 4.293130 2.456203 0.000000 25 H 4.658987 5.881554 5.554818 3.833989 0.000000 26 H 6.168036 6.160513 4.586168 2.146285 3.062678 27 H 8.012583 8.403250 6.953564 4.508550 3.800957 28 H 6.795604 8.033956 7.445707 5.353349 2.204114 29 H 8.704323 10.195239 9.739773 7.650061 4.381197 30 H 11.157929 12.643901 12.068276 9.860500 6.794432 26 27 28 29 30 26 H 0.000000 27 H 2.368015 0.000000 28 H 3.799888 3.062766 0.000000 29 H 5.996638 4.636517 2.325613 0.000000 30 H 8.012339 6.169838 4.658131 2.470725 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3421426 0.1528445 0.1441219 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6163792760 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000279 -0.001437 -0.000015 Rot= 1.000000 0.000075 0.000000 0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111010439 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003172 -0.000014171 0.000003357 2 6 0.000009535 -0.000011992 -0.000017963 3 6 -0.000005613 0.000211574 0.000070486 4 6 -0.000003586 -0.000012290 -0.000013407 5 6 0.000007079 -0.000012877 0.000007336 6 6 0.000000378 0.000003759 0.000006360 7 1 0.000000941 0.000000715 0.000000852 8 1 0.000013042 0.000002353 0.000007074 9 1 0.000002848 0.000021789 -0.000015074 10 6 -0.000116944 0.001077359 -0.000158497 11 6 0.000155212 -0.003903451 -0.000000116 12 6 0.000149878 0.003901652 0.000016140 13 6 -0.000126775 -0.001081517 0.000130768 14 6 -0.000015789 -0.000206777 -0.000060277 15 6 0.000000547 0.000001199 0.000003586 16 6 0.000006620 0.000007211 -0.000002763 17 6 0.000003638 -0.000004727 -0.000008875 18 6 -0.000002936 0.000023411 0.000003681 19 6 0.000008092 0.000016866 0.000016384 20 1 -0.000014103 -0.000002895 0.000004538 21 1 -0.000011510 0.000001757 -0.000002266 22 1 -0.000000314 -0.000001266 -0.000001074 23 1 0.000012049 -0.000002675 -0.000005672 24 1 0.000011485 -0.000022610 0.000017803 25 1 -0.000005043 0.000047213 0.000130004 26 1 -0.000032274 -0.000621263 -0.000040252 27 1 -0.000028743 0.000625261 0.000033748 28 1 0.000002988 -0.000045913 -0.000118960 29 1 -0.000013583 0.000002544 -0.000008892 30 1 -0.000010291 -0.000000241 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903451 RMS 0.000613080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258382 RMS 0.000187222 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00154 0.00219 0.01326 0.01709 0.01802 Eigenvalues --- 0.01948 0.02017 0.02044 0.02082 0.02137 Eigenvalues --- 0.02147 0.02156 0.02181 0.02220 0.02241 Eigenvalues --- 0.02372 0.02429 0.02479 0.02567 0.02579 Eigenvalues --- 0.02621 0.02674 0.02726 0.02767 0.02808 Eigenvalues --- 0.02863 0.11791 0.11945 0.12190 0.12517 Eigenvalues --- 0.13115 0.13548 0.13999 0.14238 0.14671 Eigenvalues --- 0.15455 0.15536 0.15803 0.15905 0.15985 Eigenvalues --- 0.17264 0.18934 0.20499 0.20666 0.21121 Eigenvalues --- 0.21978 0.22206 0.22344 0.22747 0.23208 Eigenvalues --- 0.23952 0.24769 0.32358 0.33016 0.33608 Eigenvalues --- 0.34832 0.34952 0.35074 0.35096 0.35117 Eigenvalues --- 0.35159 0.35188 0.35207 0.35214 0.35228 Eigenvalues --- 0.35325 0.35381 0.35433 0.35617 0.37319 Eigenvalues --- 0.38312 0.41839 0.42144 0.42372 0.42824 Eigenvalues --- 0.44752 0.45615 0.46602 0.47794 0.48589 Eigenvalues --- 0.48780 0.58578 0.592171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.14840887D-05 EMin= 1.53765782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04095218 RMS(Int)= 0.00043931 Iteration 2 RMS(Cart)= 0.00078012 RMS(Int)= 0.00001865 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001865 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00001 0.00000 -0.00006 -0.00006 2.63244 R2 2.63715 -0.00002 0.00000 -0.00006 -0.00006 2.63708 R3 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R4 2.66172 0.00001 0.00000 0.00009 0.00009 2.66181 R5 2.05554 -0.00002 0.00000 -0.00004 -0.00004 2.05550 R6 2.66461 0.00001 0.00000 0.00022 0.00022 2.66483 R7 2.76455 -0.00005 0.00000 -0.00032 -0.00032 2.76423 R8 2.62829 -0.00001 0.00000 -0.00011 -0.00011 2.62817 R9 2.05226 -0.00001 0.00000 -0.00001 -0.00001 2.05224 R10 2.64311 -0.00001 0.00000 0.00001 0.00001 2.64311 R11 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R12 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 R13 2.55759 0.00010 0.00000 0.00019 0.00019 2.55778 R14 2.05921 -0.00006 0.00000 -0.00004 -0.00004 2.05917 R15 2.74945 0.00020 0.00000 -0.00001 -0.00001 2.74944 R16 2.05740 -0.00004 0.00000 -0.00033 -0.00033 2.05708 R17 2.55757 0.00011 0.00000 0.00021 0.00021 2.55778 R18 2.05739 -0.00003 0.00000 -0.00030 -0.00030 2.05709 R19 2.76460 -0.00004 0.00000 -0.00027 -0.00027 2.76433 R20 2.05916 -0.00006 0.00000 -0.00011 -0.00011 2.05905 R21 2.66468 -0.00001 0.00000 0.00012 0.00012 2.66480 R22 2.66174 0.00001 0.00000 0.00015 0.00015 2.66189 R23 2.62825 -0.00001 0.00000 -0.00013 -0.00013 2.62812 R24 2.05237 -0.00002 0.00000 -0.00010 -0.00010 2.05227 R25 2.64314 -0.00002 0.00000 0.00003 0.00003 2.64317 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63714 -0.00003 0.00000 -0.00013 -0.00013 2.63701 R28 2.05326 0.00000 0.00000 -0.00002 -0.00002 2.05324 R29 2.63252 -0.00001 0.00000 -0.00003 -0.00003 2.63250 R30 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R31 2.05559 -0.00001 0.00000 -0.00002 -0.00002 2.05557 A1 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A2 2.08987 0.00000 0.00000 -0.00005 -0.00005 2.08983 A3 2.09737 0.00000 0.00000 0.00005 0.00005 2.09742 A4 2.11851 0.00001 0.00000 0.00023 0.00023 2.11874 A5 2.08868 -0.00001 0.00000 -0.00017 -0.00017 2.08851 A6 2.07599 -0.00001 0.00000 -0.00006 -0.00006 2.07593 A7 2.05386 -0.00002 0.00000 -0.00030 -0.00030 2.05356 A8 2.07234 0.00000 0.00000 -0.00048 -0.00048 2.07186 A9 2.15699 0.00002 0.00000 0.00078 0.00078 2.15777 A10 2.11110 0.00000 0.00000 0.00005 0.00005 2.11115 A11 2.09207 0.00001 0.00000 0.00039 0.00039 2.09246 A12 2.07997 -0.00001 0.00000 -0.00042 -0.00042 2.07955 A13 2.10321 0.00001 0.00000 0.00016 0.00016 2.10337 A14 2.08640 0.00000 0.00000 -0.00009 -0.00010 2.08631 A15 2.09356 -0.00001 0.00000 -0.00006 -0.00006 2.09350 A16 2.08371 0.00000 0.00000 -0.00013 -0.00013 2.08358 A17 2.10063 0.00000 0.00000 0.00008 0.00008 2.10071 A18 2.09884 0.00000 0.00000 0.00005 0.00005 2.09889 A19 2.22034 -0.00002 0.00000 0.00025 0.00024 2.22058 A20 1.99754 -0.00010 0.00000 -0.00140 -0.00140 1.99614 A21 2.06506 0.00012 0.00000 0.00124 0.00123 2.06630 A22 2.21458 0.00048 0.00000 0.00381 0.00371 2.21830 A23 2.06799 -0.00020 0.00000 -0.00115 -0.00125 2.06674 A24 2.00042 -0.00026 0.00000 -0.00219 -0.00228 1.99814 A25 2.21512 0.00048 0.00000 0.00377 0.00368 2.21880 A26 2.00058 -0.00027 0.00000 -0.00241 -0.00250 1.99808 A27 2.06728 -0.00019 0.00000 -0.00089 -0.00098 2.06630 A28 2.21954 -0.00001 0.00000 0.00067 0.00067 2.22021 A29 2.06567 0.00013 0.00000 0.00127 0.00127 2.06694 A30 1.99775 -0.00012 0.00000 -0.00185 -0.00185 1.99590 A31 2.15661 0.00003 0.00000 0.00116 0.00116 2.15777 A32 2.07275 -0.00001 0.00000 -0.00078 -0.00078 2.07197 A33 2.05382 -0.00002 0.00000 -0.00038 -0.00038 2.05344 A34 2.11114 0.00000 0.00000 0.00010 0.00010 2.11123 A35 2.09199 0.00001 0.00000 0.00042 0.00042 2.09240 A36 2.08002 -0.00001 0.00000 -0.00049 -0.00049 2.07952 A37 2.10324 0.00001 0.00000 0.00019 0.00019 2.10343 A38 2.08635 0.00000 0.00000 -0.00007 -0.00007 2.08628 A39 2.09357 -0.00001 0.00000 -0.00011 -0.00011 2.09346 A40 2.08363 -0.00001 0.00000 -0.00016 -0.00016 2.08347 A41 2.09888 0.00000 0.00000 0.00006 0.00006 2.09894 A42 2.10066 0.00000 0.00000 0.00011 0.00011 2.10077 A43 2.09603 0.00000 0.00000 -0.00002 -0.00002 2.09601 A44 2.09737 0.00000 0.00000 0.00003 0.00003 2.09740 A45 2.08978 0.00000 0.00000 -0.00001 -0.00001 2.08977 A46 2.11847 0.00001 0.00000 0.00029 0.00029 2.11876 A47 2.07609 -0.00001 0.00000 -0.00013 -0.00013 2.07595 A48 2.08862 0.00000 0.00000 -0.00015 -0.00015 2.08847 D1 -0.00244 0.00000 0.00000 0.00008 0.00008 -0.00236 D2 -3.13961 0.00000 0.00000 -0.00041 -0.00041 -3.14001 D3 3.13943 0.00000 0.00000 0.00011 0.00011 3.13954 D4 0.00226 0.00000 0.00000 -0.00037 -0.00037 0.00189 D5 -0.00309 0.00000 0.00000 0.00062 0.00062 -0.00247 D6 -3.13997 0.00000 0.00000 -0.00006 -0.00006 -3.14003 D7 3.13823 0.00000 0.00000 0.00058 0.00058 3.13881 D8 0.00135 0.00000 0.00000 -0.00009 -0.00009 0.00126 D9 0.00881 0.00000 0.00000 -0.00115 -0.00115 0.00766 D10 -3.13468 -0.00002 0.00000 -0.00097 -0.00097 -3.13565 D11 -3.13718 0.00000 0.00000 -0.00067 -0.00067 -3.13785 D12 0.00252 -0.00001 0.00000 -0.00049 -0.00049 0.00203 D13 -0.00990 0.00000 0.00000 0.00156 0.00156 -0.00834 D14 3.12164 0.00001 0.00000 0.00322 0.00322 3.12486 D15 3.13369 0.00002 0.00000 0.00137 0.00137 3.13506 D16 -0.01796 0.00002 0.00000 0.00303 0.00303 -0.01493 D17 3.02234 0.00000 0.00000 0.01776 0.01776 3.04010 D18 -0.09506 0.00006 0.00000 0.01355 0.01355 -0.08151 D19 -0.12126 -0.00001 0.00000 0.01795 0.01795 -0.10331 D20 3.04452 0.00004 0.00000 0.01374 0.01374 3.05826 D21 0.00468 0.00000 0.00000 -0.00091 -0.00091 0.00377 D22 3.14069 0.00000 0.00000 0.00011 0.00011 3.14081 D23 -3.12692 -0.00001 0.00000 -0.00256 -0.00256 -3.12949 D24 0.00909 0.00000 0.00000 -0.00154 -0.00154 0.00755 D25 0.00198 0.00000 0.00000 -0.00021 -0.00021 0.00177 D26 3.13886 0.00000 0.00000 0.00047 0.00047 3.13933 D27 -3.13401 0.00000 0.00000 -0.00123 -0.00123 -3.13524 D28 0.00287 0.00000 0.00000 -0.00056 -0.00056 0.00231 D29 3.10290 0.00065 0.00000 0.02013 0.02013 3.12303 D30 -0.01634 -0.00035 0.00000 -0.00686 -0.00686 -0.02320 D31 -0.06371 0.00059 0.00000 0.02445 0.02446 -0.03925 D32 3.10024 -0.00041 0.00000 -0.00253 -0.00253 3.09771 D33 -0.12567 -0.00126 0.00000 0.00000 0.00000 -0.12566 D34 2.99372 -0.00029 0.00000 0.02555 0.02555 3.01927 D35 2.99431 -0.00029 0.00000 0.02610 0.02610 3.02041 D36 -0.16948 0.00067 0.00000 0.05164 0.05164 -0.11784 D37 3.10085 0.00065 0.00000 0.02057 0.02057 3.12142 D38 -0.06481 0.00059 0.00000 0.02589 0.02589 -0.03891 D39 -0.01779 -0.00035 0.00000 -0.00583 -0.00584 -0.02363 D40 3.09974 -0.00041 0.00000 -0.00051 -0.00052 3.09923 D41 -0.12203 -0.00001 0.00000 0.02864 0.02864 -0.09339 D42 3.02234 0.00001 0.00000 0.02824 0.02823 3.05058 D43 3.04283 0.00005 0.00000 0.02346 0.02346 3.06629 D44 -0.09598 0.00006 0.00000 0.02306 0.02306 -0.07292 D45 3.13467 0.00002 0.00000 0.00181 0.00181 3.13648 D46 -0.01720 0.00002 0.00000 0.00418 0.00418 -0.01302 D47 -0.00967 0.00000 0.00000 0.00220 0.00220 -0.00747 D48 3.12164 0.00001 0.00000 0.00458 0.00458 3.12622 D49 -3.13557 -0.00002 0.00000 -0.00160 -0.00160 -3.13718 D50 0.00190 -0.00001 0.00000 -0.00066 -0.00066 0.00124 D51 0.00863 0.00000 0.00000 -0.00198 -0.00198 0.00665 D52 -3.13708 0.00000 0.00000 -0.00104 -0.00104 -3.13812 D53 0.00461 0.00000 0.00000 -0.00101 -0.00101 0.00360 D54 3.14056 0.00000 0.00000 0.00015 0.00015 3.14071 D55 -3.12677 0.00000 0.00000 -0.00337 -0.00337 -3.13015 D56 0.00917 0.00000 0.00000 -0.00221 -0.00221 0.00696 D57 0.00184 0.00000 0.00000 -0.00048 -0.00048 0.00136 D58 3.13873 0.00000 0.00000 0.00067 0.00067 3.13940 D59 -3.13408 0.00000 0.00000 -0.00165 -0.00165 -3.13573 D60 0.00280 0.00000 0.00000 -0.00050 -0.00050 0.00231 D61 -0.00290 0.00000 0.00000 0.00071 0.00071 -0.00219 D62 3.13828 0.00000 0.00000 0.00082 0.00082 3.13910 D63 -3.13978 0.00000 0.00000 -0.00044 -0.00044 -3.14023 D64 0.00139 0.00000 0.00000 -0.00033 -0.00033 0.00106 D65 -0.00247 0.00000 0.00000 0.00055 0.00055 -0.00192 D66 -3.13992 0.00000 0.00000 -0.00039 -0.00039 -3.14031 D67 3.13953 0.00000 0.00000 0.00044 0.00044 3.13997 D68 0.00209 0.00000 0.00000 -0.00051 -0.00051 0.00158 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.155388 0.001800 NO RMS Displacement 0.041008 0.001200 NO Predicted change in Energy=-4.621792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761358 0.204676 0.130949 2 6 0 2.630721 0.217348 1.517778 3 6 0 1.381852 0.021101 2.138975 4 6 0 0.264456 -0.199036 1.307386 5 6 0 0.394342 -0.210918 -0.077253 6 6 0 1.642395 -0.008279 -0.675245 7 1 0 1.739454 -0.020495 -1.757371 8 1 0 -0.482357 -0.383543 -0.696249 9 1 0 -0.713082 -0.370093 1.748474 10 6 0 1.310815 0.053478 3.599658 11 6 0 0.197215 -0.004152 4.366850 12 6 0 0.131254 0.006795 5.820253 13 6 0 1.169839 -0.058823 6.685725 14 6 0 1.107294 -0.024516 8.146806 15 6 0 -0.081599 0.194896 8.872694 16 6 0 -0.078384 0.210389 10.263343 17 6 0 1.110408 0.011983 10.973123 18 6 0 2.298414 -0.200888 10.272698 19 6 0 2.294649 -0.217340 8.879743 20 1 0 3.224551 -0.385074 8.340883 21 1 0 3.230041 -0.354182 10.811113 22 1 0 1.108462 0.026952 12.059547 23 1 0 -1.008186 0.382472 10.799450 24 1 0 -1.015383 0.362092 8.343996 25 1 0 2.176022 -0.165342 6.281390 26 1 0 -0.876878 0.072773 6.225585 27 1 0 -0.770519 -0.061636 3.871730 28 1 0 2.276434 0.152966 4.094686 29 1 0 3.507261 0.385434 2.139523 30 1 0 3.737828 0.360959 -0.320042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393025 0.000000 3 C 2.443134 1.408571 0.000000 4 C 2.789535 2.411814 1.410168 0.000000 5 C 2.412225 2.780094 2.437350 1.390769 0.000000 6 C 1.395485 2.415998 2.826408 2.421968 1.398675 7 H 2.158876 3.402576 3.912943 3.405911 2.160644 8 H 3.398816 3.867071 3.417237 2.146235 1.086995 9 H 3.875368 3.402840 2.166627 1.086001 2.141262 10 C 3.762828 2.470471 1.462768 2.532418 3.798618 11 C 4.955935 3.753428 2.523377 3.066401 4.453275 12 C 6.270947 4.980257 3.887931 4.519522 5.907384 13 C 6.750366 5.377557 4.552392 5.455814 6.808994 14 C 8.187943 6.806125 6.014274 6.893365 8.257008 15 C 9.192421 7.839131 6.893103 7.583457 8.971776 16 C 10.522812 9.155556 8.256723 8.971863 10.359966 17 C 10.968842 9.578991 8.838322 9.704979 11.075795 18 C 10.160407 8.771202 8.188212 9.193139 10.523643 19 C 8.771391 7.382440 6.806468 7.839808 9.156362 20 H 8.244110 6.875340 6.482606 7.633272 8.882872 21 H 10.705040 9.330161 8.874831 9.956886 11.252476 22 H 12.043882 10.652813 9.924340 10.787602 12.160117 23 H 11.316271 9.970875 8.991479 9.594636 10.982799 24 H 9.041166 7.740302 6.660728 7.174031 8.557634 25 H 6.189302 4.800542 4.221975 5.328784 6.603696 26 H 7.099207 5.872615 4.669573 5.056204 6.436012 27 H 5.151555 4.145764 2.764414 2.768738 4.119909 28 H 3.993624 2.601945 2.154640 3.455575 4.591269 29 H 2.150212 1.087724 2.156410 3.398506 3.867815 30 H 1.086881 2.150324 3.422410 3.876394 3.400719 6 7 8 9 10 6 C 0.000000 7 H 1.086538 0.000000 8 H 2.157738 2.488820 0.000000 9 H 3.399058 4.292796 2.455623 0.000000 10 C 4.288188 5.374659 4.675604 2.775330 0.000000 11 C 5.245120 6.315445 5.122570 2.796148 1.353518 12 C 6.668978 7.746447 6.556957 4.175444 2.514873 13 C 7.376296 8.462375 7.571574 5.293272 3.091326 14 C 8.838279 9.924331 8.991969 6.661219 4.552368 15 C 9.704462 10.787071 9.594784 7.174434 5.455614 16 C 11.075270 12.159581 10.983105 8.558201 6.808759 17 C 11.660527 12.746067 11.784208 9.410911 7.376304 18 C 10.969272 12.044398 11.317413 9.042131 6.750520 19 C 9.579506 10.653411 9.971910 7.741109 5.377784 20 H 9.161646 10.213381 9.767851 7.678869 5.131659 21 H 11.600720 12.660963 12.091408 9.883314 7.473600 22 H 12.746029 13.831399 12.861164 10.478258 8.462350 23 H 11.783331 12.860236 11.533186 9.087002 7.571196 24 H 9.409977 10.477266 9.086590 6.642920 5.292937 25 H 6.978840 8.051910 7.470076 5.379236 2.826332 26 H 7.346752 8.401278 6.948068 4.501942 3.417875 27 H 5.147813 6.163476 4.588365 2.146313 2.102196 28 H 4.814587 5.879201 5.554442 3.836080 1.089665 29 H 3.399361 4.298337 4.954794 4.305233 2.658301 30 H 2.157162 2.490968 4.301834 4.962237 4.620496 11 12 13 14 15 11 C 0.000000 12 C 1.454940 0.000000 13 C 2.515188 1.353516 0.000000 14 C 3.888023 2.523189 1.462821 0.000000 15 C 4.518848 3.065630 2.532451 1.410150 0.000000 16 C 5.906828 4.452690 3.798669 2.437364 1.390739 17 C 6.669109 5.245077 4.288394 2.826554 2.422011 18 C 6.271586 4.956206 3.763009 2.443214 2.789466 19 C 4.981052 3.753796 2.470635 1.408612 2.411751 20 H 5.010270 4.009441 2.658539 2.156489 3.398503 21 H 7.130854 5.885700 4.620660 3.422465 3.876327 22 H 7.746543 6.315388 5.374857 3.913080 3.405947 23 H 6.555976 5.121705 4.675604 3.417224 2.146191 24 H 4.173993 2.794690 2.775289 2.166589 1.086015 25 H 2.758102 2.103178 1.089604 2.154480 3.455645 26 H 2.148136 1.088567 2.101928 2.763602 2.766690 27 H 1.088557 2.148167 3.418123 4.669458 5.054707 28 H 2.102834 2.756945 2.825401 4.221144 5.328362 29 H 4.008637 5.008849 5.131165 6.481924 7.632288 30 H 5.885253 7.129939 7.473390 8.874447 9.956004 16 17 18 19 20 16 C 0.000000 17 C 1.398706 0.000000 18 C 2.412137 1.395445 0.000000 19 C 2.780033 2.416041 1.393058 0.000000 20 H 3.867791 3.399403 2.150248 1.087761 0.000000 21 H 3.400657 2.157120 1.086884 2.150320 2.470430 22 H 2.160694 1.086529 2.158872 3.402627 4.298379 23 H 1.086994 2.157746 3.398733 3.867010 4.954770 24 H 2.141232 3.399098 3.875318 3.402804 4.305265 25 H 4.591238 4.814492 3.993342 2.601579 2.321466 26 H 4.118255 5.147049 5.151359 4.145757 4.637438 27 H 6.434732 7.346638 7.100010 5.873644 6.003210 28 H 6.603090 6.977993 6.188177 4.799398 4.383902 29 H 8.881663 9.160614 8.243398 6.874905 6.255435 30 H 11.251408 11.600030 10.704846 9.330232 8.708136 21 22 23 24 25 21 H 0.000000 22 H 2.490973 0.000000 23 H 4.301787 2.488863 0.000000 24 H 4.962191 4.292826 2.455549 0.000000 25 H 4.654568 5.879095 5.554471 3.836352 0.000000 26 H 6.170587 6.162693 4.586218 2.142558 3.062681 27 H 8.015304 8.401117 6.946008 4.498963 3.807798 28 H 6.802717 8.051027 7.469623 5.379259 2.212030 29 H 8.707488 10.212229 9.766453 7.677912 4.385272 30 H 11.165657 12.660148 12.090005 9.882235 6.804053 26 27 28 29 30 26 H 0.000000 27 H 2.360087 0.000000 28 H 3.806644 3.062628 0.000000 29 H 6.001195 4.636790 2.321990 0.000000 30 H 8.013975 6.170473 4.654971 2.470470 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3508290 0.1526000 0.1437376 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3463147012 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000623 -0.003180 -0.000008 Rot= 1.000000 0.000151 0.000009 -0.000041 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111058408 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005744 -0.000003674 -0.000009333 2 6 0.000003242 -0.000003503 0.000002870 3 6 -0.000014997 0.000020221 -0.000046573 4 6 0.000006831 0.000011747 0.000014958 5 6 -0.000006989 0.000002140 -0.000000181 6 6 0.000014580 -0.000003223 0.000003628 7 1 0.000000374 0.000001898 -0.000001202 8 1 0.000000590 -0.000001333 0.000001671 9 1 0.000003723 -0.000008482 0.000007658 10 6 -0.000022690 0.000562041 0.000087960 11 6 0.000081383 -0.001204521 -0.000026777 12 6 0.000079855 0.001198749 0.000046460 13 6 -0.000037332 -0.000561414 -0.000089876 14 6 -0.000001083 -0.000008200 0.000054829 15 6 0.000002004 -0.000018583 -0.000025606 16 6 -0.000001369 0.000000691 0.000015161 17 6 -0.000002331 -0.000007197 -0.000010955 18 6 -0.000002667 0.000008475 0.000005441 19 6 -0.000002443 0.000014272 -0.000005798 20 1 -0.000002764 -0.000000413 -0.000002692 21 1 0.000000733 0.000000407 -0.000000776 22 1 -0.000000228 0.000002558 0.000002647 23 1 -0.000005084 -0.000003666 -0.000004049 24 1 0.000005325 0.000003726 -0.000004293 25 1 -0.000005171 0.000029228 -0.000038133 26 1 -0.000042382 0.000007796 0.000016989 27 1 -0.000039453 -0.000007368 -0.000026738 28 1 -0.000006723 -0.000029421 0.000033604 29 1 0.000000384 -0.000003012 0.000001736 30 1 0.000000427 0.000000061 -0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204521 RMS 0.000199171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524325 RMS 0.000066754 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-05 DEPred=-4.62D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.1345D+00 3.0101D-01 Trust test= 1.04D+00 RLast= 1.00D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00218 0.01296 0.01710 0.01802 Eigenvalues --- 0.01948 0.02017 0.02044 0.02082 0.02137 Eigenvalues --- 0.02145 0.02155 0.02181 0.02220 0.02241 Eigenvalues --- 0.02370 0.02420 0.02478 0.02567 0.02583 Eigenvalues --- 0.02622 0.02675 0.02725 0.02768 0.02809 Eigenvalues --- 0.02864 0.11808 0.11945 0.12191 0.12517 Eigenvalues --- 0.13117 0.13552 0.14002 0.14252 0.14675 Eigenvalues --- 0.15456 0.15541 0.15803 0.15905 0.15986 Eigenvalues --- 0.17262 0.18935 0.20617 0.20692 0.21253 Eigenvalues --- 0.21996 0.22208 0.22344 0.22789 0.23244 Eigenvalues --- 0.23964 0.24770 0.32378 0.33015 0.33609 Eigenvalues --- 0.34832 0.34953 0.35074 0.35097 0.35119 Eigenvalues --- 0.35161 0.35188 0.35208 0.35214 0.35228 Eigenvalues --- 0.35325 0.35413 0.35434 0.35631 0.37351 Eigenvalues --- 0.38376 0.41839 0.42144 0.42373 0.42824 Eigenvalues --- 0.44752 0.45615 0.46601 0.47794 0.48589 Eigenvalues --- 0.48781 0.58602 0.592951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48522141D-06 EMin= 1.46978167D-03 Quartic linear search produced a step of 0.05931. Iteration 1 RMS(Cart)= 0.01261917 RMS(Int)= 0.00004383 Iteration 2 RMS(Cart)= 0.00007245 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00001 0.00000 0.00003 0.00003 2.63246 R2 2.63708 -0.00001 0.00000 -0.00003 -0.00003 2.63705 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66181 0.00000 0.00001 0.00000 0.00000 2.66182 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66483 -0.00002 0.00001 -0.00001 0.00000 2.66483 R7 2.76423 0.00003 -0.00002 0.00009 0.00007 2.76430 R8 2.62817 0.00000 -0.00001 -0.00003 -0.00004 2.62814 R9 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 R10 2.64311 0.00001 0.00000 0.00003 0.00003 2.64314 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55778 -0.00006 0.00001 -0.00008 -0.00007 2.55771 R14 2.05917 0.00001 0.00000 -0.00002 -0.00002 2.05915 R15 2.74944 -0.00003 0.00000 0.00009 0.00009 2.74953 R16 2.05708 0.00005 -0.00002 0.00009 0.00007 2.05715 R17 2.55778 -0.00007 0.00001 -0.00012 -0.00010 2.55767 R18 2.05709 0.00005 -0.00002 0.00008 0.00006 2.05715 R19 2.76433 0.00002 -0.00002 0.00008 0.00006 2.76439 R20 2.05905 0.00001 -0.00001 -0.00001 -0.00002 2.05903 R21 2.66480 -0.00002 0.00001 -0.00002 -0.00001 2.66479 R22 2.66189 -0.00001 0.00001 -0.00003 -0.00002 2.66187 R23 2.62812 0.00001 -0.00001 -0.00002 -0.00002 2.62809 R24 2.05227 0.00000 -0.00001 -0.00002 -0.00003 2.05224 R25 2.64317 0.00000 0.00000 0.00002 0.00002 2.64319 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63701 0.00000 -0.00001 -0.00003 -0.00003 2.63698 R28 2.05324 0.00000 0.00000 0.00001 0.00001 2.05325 R29 2.63250 0.00000 0.00000 0.00002 0.00001 2.63251 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A2 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A3 2.09742 0.00000 0.00000 -0.00001 0.00000 2.09741 A4 2.11874 -0.00001 0.00001 0.00001 0.00002 2.11876 A5 2.08851 0.00001 -0.00001 -0.00001 -0.00002 2.08849 A6 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A7 2.05356 0.00001 -0.00002 -0.00003 -0.00004 2.05351 A8 2.07186 0.00004 -0.00003 0.00001 -0.00002 2.07184 A9 2.15777 -0.00004 0.00005 0.00002 0.00006 2.15783 A10 2.11115 0.00000 0.00000 0.00003 0.00003 2.11118 A11 2.09246 -0.00001 0.00002 0.00005 0.00007 2.09253 A12 2.07955 0.00001 -0.00003 -0.00007 -0.00010 2.07945 A13 2.10337 0.00000 0.00001 0.00000 0.00001 2.10338 A14 2.08631 0.00000 -0.00001 -0.00002 -0.00003 2.08628 A15 2.09350 0.00000 0.00000 0.00002 0.00002 2.09351 A16 2.08358 0.00000 -0.00001 -0.00001 -0.00002 2.08356 A17 2.10071 0.00000 0.00000 0.00001 0.00002 2.10073 A18 2.09889 0.00000 0.00000 0.00000 0.00001 2.09890 A19 2.22058 -0.00004 0.00001 0.00010 0.00012 2.22070 A20 1.99614 0.00005 -0.00008 0.00011 0.00003 1.99616 A21 2.06630 -0.00001 0.00007 -0.00019 -0.00012 2.06618 A22 2.21830 -0.00012 0.00022 -0.00049 -0.00028 2.21802 A23 2.06674 0.00006 -0.00007 0.00031 0.00023 2.06697 A24 1.99814 0.00007 -0.00014 0.00019 0.00005 1.99818 A25 2.21880 -0.00015 0.00022 -0.00067 -0.00046 2.21835 A26 1.99808 0.00007 -0.00015 0.00019 0.00003 1.99812 A27 2.06630 0.00007 -0.00006 0.00048 0.00042 2.06671 A28 2.22021 -0.00001 0.00004 0.00036 0.00040 2.22061 A29 2.06694 -0.00003 0.00008 -0.00035 -0.00028 2.06666 A30 1.99590 0.00004 -0.00011 0.00001 -0.00010 1.99581 A31 2.15777 -0.00003 0.00007 0.00012 0.00019 2.15796 A32 2.07197 0.00002 -0.00005 -0.00011 -0.00016 2.07181 A33 2.05344 0.00001 -0.00002 0.00000 -0.00002 2.05342 A34 2.11123 0.00000 0.00001 0.00001 0.00001 2.11125 A35 2.09240 -0.00001 0.00002 0.00008 0.00011 2.09251 A36 2.07952 0.00001 -0.00003 -0.00008 -0.00011 2.07941 A37 2.10343 -0.00001 0.00001 -0.00001 0.00001 2.10344 A38 2.08628 0.00000 0.00000 -0.00002 -0.00003 2.08625 A39 2.09346 0.00001 -0.00001 0.00003 0.00002 2.09349 A40 2.08347 0.00000 -0.00001 0.00001 0.00000 2.08346 A41 2.09894 0.00000 0.00000 -0.00001 0.00000 2.09893 A42 2.10077 0.00000 0.00001 0.00000 0.00001 2.10078 A43 2.09601 0.00000 0.00000 -0.00002 -0.00002 2.09599 A44 2.09740 0.00000 0.00000 0.00003 0.00003 2.09743 A45 2.08977 0.00000 0.00000 -0.00001 -0.00001 2.08976 A46 2.11876 -0.00001 0.00002 0.00002 0.00004 2.11879 A47 2.07595 0.00000 -0.00001 -0.00003 -0.00004 2.07592 A48 2.08847 0.00001 -0.00001 0.00001 0.00000 2.08847 D1 -0.00236 0.00000 0.00000 0.00023 0.00023 -0.00213 D2 -3.14001 0.00000 -0.00002 -0.00010 -0.00012 -3.14014 D3 3.13954 0.00000 0.00001 0.00018 0.00019 3.13973 D4 0.00189 0.00000 -0.00002 -0.00014 -0.00017 0.00172 D5 -0.00247 0.00000 0.00004 0.00006 0.00009 -0.00238 D6 -3.14003 0.00000 0.00000 -0.00018 -0.00018 -3.14021 D7 3.13881 0.00000 0.00003 0.00010 0.00014 3.13895 D8 0.00126 0.00000 -0.00001 -0.00013 -0.00013 0.00112 D9 0.00766 0.00000 -0.00007 -0.00043 -0.00050 0.00716 D10 -3.13565 0.00000 -0.00006 -0.00036 -0.00041 -3.13606 D11 -3.13785 0.00000 -0.00004 -0.00010 -0.00014 -3.13799 D12 0.00203 0.00000 -0.00003 -0.00003 -0.00006 0.00197 D13 -0.00834 0.00000 0.00009 0.00035 0.00044 -0.00789 D14 3.12486 0.00000 0.00019 0.00075 0.00094 3.12580 D15 3.13506 0.00000 0.00008 0.00028 0.00036 3.13542 D16 -0.01493 0.00000 0.00018 0.00068 0.00086 -0.01407 D17 3.04010 0.00002 0.00105 0.00702 0.00808 3.04818 D18 -0.08151 0.00001 0.00080 0.00584 0.00665 -0.07486 D19 -0.10331 0.00002 0.00106 0.00710 0.00816 -0.09515 D20 3.05826 0.00000 0.00081 0.00592 0.00673 3.06500 D21 0.00377 0.00000 -0.00005 -0.00008 -0.00013 0.00364 D22 3.14081 0.00000 0.00001 0.00012 0.00013 3.14093 D23 -3.12949 0.00001 -0.00015 -0.00048 -0.00063 -3.13012 D24 0.00755 0.00000 -0.00009 -0.00028 -0.00037 0.00718 D25 0.00177 0.00000 -0.00001 -0.00013 -0.00014 0.00163 D26 3.13933 0.00000 0.00003 0.00010 0.00013 3.13946 D27 -3.13524 0.00000 -0.00007 -0.00033 -0.00040 -3.13565 D28 0.00231 0.00000 -0.00003 -0.00010 -0.00013 0.00218 D29 3.12303 0.00016 0.00119 0.00065 0.00185 3.12488 D30 -0.02320 -0.00012 -0.00041 0.00078 0.00037 -0.02283 D31 -0.03925 0.00017 0.00145 0.00188 0.00333 -0.03592 D32 3.09771 -0.00011 -0.00015 0.00200 0.00185 3.09956 D33 -0.12566 -0.00052 0.00000 0.00000 0.00000 -0.12566 D34 3.01927 -0.00025 0.00151 -0.00025 0.00127 3.02054 D35 3.02041 -0.00026 0.00155 -0.00012 0.00143 3.02184 D36 -0.11784 0.00002 0.00306 -0.00037 0.00269 -0.11515 D37 3.12142 0.00017 0.00122 0.00103 0.00225 3.12367 D38 -0.03891 0.00018 0.00154 0.00243 0.00397 -0.03494 D39 -0.02363 -0.00011 -0.00035 0.00129 0.00094 -0.02269 D40 3.09923 -0.00010 -0.00003 0.00269 0.00266 3.10188 D41 -0.09339 0.00002 0.00170 0.01056 0.01226 -0.08113 D42 3.05058 0.00002 0.00167 0.01010 0.01177 3.06235 D43 3.06629 0.00001 0.00139 0.00922 0.01061 3.07690 D44 -0.07292 0.00001 0.00137 0.00875 0.01012 -0.06281 D45 3.13648 0.00000 0.00011 0.00019 0.00029 3.13677 D46 -0.01302 0.00000 0.00025 0.00093 0.00118 -0.01184 D47 -0.00747 0.00000 0.00013 0.00065 0.00078 -0.00669 D48 3.12622 0.00000 0.00027 0.00139 0.00167 3.12789 D49 -3.13718 0.00000 -0.00009 -0.00029 -0.00038 -3.13756 D50 0.00124 0.00000 -0.00004 -0.00001 -0.00005 0.00119 D51 0.00665 0.00000 -0.00012 -0.00073 -0.00084 0.00581 D52 -3.13812 0.00000 -0.00006 -0.00045 -0.00052 -3.13863 D53 0.00360 0.00000 -0.00006 -0.00021 -0.00027 0.00333 D54 3.14071 0.00000 0.00001 0.00020 0.00021 3.14091 D55 -3.13015 0.00000 -0.00020 -0.00095 -0.00115 -3.13130 D56 0.00696 0.00000 -0.00013 -0.00054 -0.00068 0.00628 D57 0.00136 0.00000 -0.00003 -0.00017 -0.00020 0.00116 D58 3.13940 0.00000 0.00004 0.00014 0.00018 3.13958 D59 -3.13573 0.00000 -0.00010 -0.00058 -0.00068 -3.13641 D60 0.00231 0.00000 -0.00003 -0.00027 -0.00030 0.00201 D61 -0.00219 0.00000 0.00004 0.00010 0.00014 -0.00205 D62 3.13910 0.00000 0.00005 0.00027 0.00032 3.13942 D63 -3.14023 0.00000 -0.00003 -0.00021 -0.00024 -3.14047 D64 0.00106 0.00000 -0.00002 -0.00004 -0.00006 0.00100 D65 -0.00192 0.00000 0.00003 0.00036 0.00040 -0.00152 D66 -3.14031 0.00000 -0.00002 0.00009 0.00007 -3.14025 D67 3.13997 0.00000 0.00003 0.00019 0.00022 3.14019 D68 0.00158 0.00000 -0.00003 -0.00008 -0.00011 0.00147 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.049514 0.001800 NO RMS Displacement 0.012622 0.001200 NO Predicted change in Energy=-8.748390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764412 0.190935 0.132419 2 6 0 2.632819 0.204062 1.519167 3 6 0 1.381467 0.020628 2.139284 4 6 0 0.262379 -0.186506 1.306631 5 6 0 0.393204 -0.198781 -0.077897 6 6 0 1.643867 -0.009350 -0.674796 7 1 0 1.741605 -0.021705 -1.756859 8 1 0 -0.484904 -0.361118 -0.697676 9 1 0 -0.717453 -0.346617 1.746722 10 6 0 1.309767 0.052265 3.599988 11 6 0 0.195742 -0.002836 4.366684 12 6 0 0.129520 0.009537 5.820113 13 6 0 1.168179 -0.057047 6.685335 14 6 0 1.106443 -0.024018 8.146512 15 6 0 -0.084256 0.180809 8.873689 16 6 0 -0.079772 0.196145 10.264323 17 6 0 1.112042 0.011795 10.972845 18 6 0 2.301711 -0.187071 10.271163 19 6 0 2.296650 -0.203440 8.878203 20 1 0 3.227866 -0.360275 8.338332 21 1 0 3.235623 -0.329647 10.808562 22 1 0 1.111016 0.026426 12.059278 23 1 0 -1.011084 0.356638 10.801406 24 1 0 -1.020746 0.335890 8.346117 25 1 0 2.174304 -0.161804 6.280425 26 1 0 -0.878677 0.076303 6.225243 27 1 0 -0.772075 -0.057753 3.871353 28 1 0 2.275496 0.147414 4.095629 29 1 0 3.510665 0.362119 2.141702 30 1 0 3.742866 0.337002 -0.317698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.443164 1.408572 0.000000 4 C 2.789517 2.411784 1.410168 0.000000 5 C 2.412206 2.780067 2.437354 1.390749 0.000000 6 C 1.395468 2.415997 2.826446 2.421972 1.398689 7 H 2.158870 3.402584 3.912981 3.405913 2.160661 8 H 3.398805 3.867043 3.417223 2.146199 1.086993 9 H 3.875348 3.402845 2.166665 1.085996 2.141180 10 C 3.762879 2.470491 1.462805 2.532492 3.798677 11 C 4.956270 3.753732 2.523451 3.066284 4.453278 12 C 6.270999 4.980209 3.887930 4.519691 5.907575 13 C 6.749087 5.376118 4.551715 5.455978 6.808964 14 C 8.186621 6.804671 6.013686 6.893679 8.257127 15 C 9.193738 7.840410 6.893926 7.583893 8.972343 16 C 10.523541 9.156199 8.257257 8.972388 10.360559 17 C 10.967099 9.577148 8.837674 9.705511 11.076099 18 C 10.156334 8.766986 8.186418 9.193569 10.523572 19 C 8.767160 7.377973 6.804469 7.840105 9.156138 20 H 8.237453 6.868301 6.479388 7.633422 8.882246 21 H 10.699209 9.324220 8.872258 9.957277 11.252176 22 H 12.042042 10.650887 9.923682 10.788185 12.160468 23 H 11.318530 9.973027 8.992750 9.595179 10.983612 24 H 9.045069 7.744234 6.662941 7.174515 8.558570 25 H 6.186327 4.797257 4.220299 5.328667 6.603176 26 H 7.099842 5.873166 4.669734 5.056068 6.436065 27 H 5.152496 4.146641 2.764769 2.768478 4.119993 28 H 3.993491 2.601739 2.154681 3.455815 4.591426 29 H 2.150213 1.087724 2.156410 3.398484 3.867788 30 H 1.086882 2.150337 3.422435 3.876377 3.400707 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157761 2.488858 0.000000 9 H 3.399019 4.292740 2.455478 0.000000 10 C 4.288262 5.374734 4.675644 2.775486 0.000000 11 C 5.245343 6.315681 5.122440 2.795766 1.353480 12 C 6.669141 7.746632 6.557170 4.175730 2.514710 13 C 7.375641 8.461721 7.571922 5.294276 3.090529 14 C 8.837675 9.923719 8.992535 6.662430 4.551707 15 C 9.705469 10.788111 9.595063 7.174452 5.456349 16 C 11.075987 12.160333 10.983629 8.558666 6.809177 17 C 11.659795 12.745307 11.785176 9.412590 7.375619 18 C 10.967149 12.042192 11.318611 9.044717 6.748764 19 C 9.577243 10.651087 9.972932 7.743600 5.375768 20 H 9.157984 10.209627 9.769038 7.682125 5.128469 21 H 11.597576 12.657674 12.092842 9.886558 7.471166 22 H 12.745268 13.830604 12.862233 10.480042 8.461665 23 H 11.784987 12.861977 11.533470 9.086698 7.572279 24 H 9.412556 10.479913 9.086426 6.641521 5.295042 25 H 6.977084 8.050142 7.470275 5.380602 2.824534 26 H 7.347184 8.401753 6.947893 4.501334 3.417869 27 H 5.148455 6.164143 4.588086 2.144874 2.102334 28 H 4.814612 5.879223 5.554655 3.836558 1.089655 29 H 3.399350 4.298333 4.954766 4.305264 2.658300 30 H 2.157145 2.490964 4.301836 4.962219 4.620531 11 12 13 14 15 11 C 0.000000 12 C 1.454990 0.000000 13 C 2.514899 1.353461 0.000000 14 C 3.888049 2.523418 1.462853 0.000000 15 C 4.519427 3.065838 2.532600 1.410144 0.000000 16 C 5.907424 4.453048 3.798769 2.437356 1.390726 17 C 6.669422 5.245570 4.288430 2.826566 2.422014 18 C 6.271517 4.956704 3.762972 2.443234 2.789464 19 C 4.980749 3.754162 2.470536 1.408601 2.411717 20 H 5.009543 4.009731 2.658318 2.156455 3.398461 21 H 7.130601 5.886217 4.620566 3.422474 3.876326 22 H 7.746909 6.315917 5.374895 3.913094 3.405949 23 H 6.556775 5.121985 4.675720 3.417204 2.146163 24 H 4.174981 2.794693 2.775606 2.166636 1.086000 25 H 2.757241 2.102947 1.089593 2.154435 3.455936 26 H 2.148228 1.088599 2.102162 2.764424 2.767000 27 H 1.088594 2.148270 3.418052 4.669791 5.055034 28 H 2.102718 2.756460 2.823922 4.219683 5.329109 29 H 4.009046 5.008709 5.129088 6.479747 7.633871 30 H 5.885661 7.129953 7.471731 8.872650 9.957553 16 17 18 19 20 16 C 0.000000 17 C 1.398717 0.000000 18 C 2.412129 1.395428 0.000000 19 C 2.779996 2.416019 1.393065 0.000000 20 H 3.867754 3.399384 2.150256 1.087761 0.000000 21 H 3.400662 2.157120 1.086884 2.150322 2.470432 22 H 2.160704 1.086532 2.158864 3.402617 4.298376 23 H 1.086994 2.157770 3.398733 3.866975 4.954735 24 H 2.141139 3.399048 3.875308 3.402809 4.305277 25 H 4.591343 4.814285 3.992851 2.600991 2.320424 26 H 4.119075 5.148480 5.153028 4.147186 4.638905 27 H 6.435356 7.347511 7.100876 5.874252 6.003744 28 H 6.603215 6.976254 6.184641 4.795473 4.377817 29 H 8.882329 9.157795 8.237191 6.868344 6.245002 30 H 11.252181 11.597558 10.699325 9.324603 8.699326 21 22 23 24 25 21 H 0.000000 22 H 2.490991 0.000000 23 H 4.301809 2.488893 0.000000 24 H 4.962183 4.292755 2.455396 0.000000 25 H 4.653879 5.878874 5.554704 3.837072 0.000000 26 H 6.172444 6.164197 4.586653 2.141418 3.062749 27 H 8.016260 8.402097 6.946544 4.498922 3.807308 28 H 6.798007 8.049246 7.470798 5.382135 2.208888 29 H 8.698773 10.209277 9.769172 7.683042 4.380569 30 H 11.157750 12.657513 12.092762 9.887046 6.800325 26 27 28 29 30 26 H 0.000000 27 H 2.360113 0.000000 28 H 3.806458 3.062692 0.000000 29 H 6.001943 4.637871 2.321545 0.000000 30 H 8.014781 6.171602 4.654737 2.470465 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3498536 0.1526521 0.1437257 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3604928531 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000011 -0.000399 -0.000004 Rot= 1.000000 0.000021 0.000004 -0.000008 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111059515 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002431 -0.000000055 -0.000000660 2 6 0.000003368 0.000002739 -0.000001021 3 6 -0.000002965 -0.000001236 -0.000010303 4 6 0.000001819 0.000002926 0.000007234 5 6 -0.000003573 -0.000001229 0.000000632 6 6 0.000007287 -0.000001902 -0.000000509 7 1 0.000000303 0.000001113 -0.000000466 8 1 0.000001155 -0.000001211 -0.000000869 9 1 0.000000469 -0.000002316 0.000005369 10 6 -0.000024739 0.000473446 0.000013652 11 6 0.000033453 -0.000982630 0.000004232 12 6 0.000038592 0.000980167 0.000000804 13 6 -0.000030558 -0.000471589 -0.000010034 14 6 0.000003317 0.000002439 0.000009911 15 6 -0.000001097 -0.000006277 -0.000012340 16 6 0.000001029 0.000000203 0.000008943 17 6 -0.000005368 -0.000000490 -0.000000893 18 6 -0.000000712 0.000003735 -0.000001929 19 6 0.000001210 0.000003189 -0.000000063 20 1 -0.000000863 0.000001701 -0.000001202 21 1 -0.000000025 0.000001844 0.000000616 22 1 -0.000000319 0.000000806 0.000000623 23 1 -0.000002818 -0.000002670 -0.000001855 24 1 -0.000001537 -0.000000919 -0.000006677 25 1 0.000000257 0.000005241 -0.000009260 26 1 -0.000009056 0.000009798 0.000008511 27 1 -0.000007719 -0.000013099 -0.000009495 28 1 0.000000843 -0.000004805 0.000006375 29 1 0.000000265 0.000000294 0.000001311 30 1 0.000000414 0.000000789 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982630 RMS 0.000162580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461640 RMS 0.000054762 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-06 DEPred=-8.75D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.1345D+00 8.4646D-02 Trust test= 1.27D+00 RLast= 2.82D-02 DXMaxT set to 6.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00110 0.00216 0.01373 0.01710 0.01802 Eigenvalues --- 0.01946 0.02017 0.02044 0.02082 0.02134 Eigenvalues --- 0.02142 0.02154 0.02180 0.02202 0.02239 Eigenvalues --- 0.02368 0.02426 0.02479 0.02567 0.02578 Eigenvalues --- 0.02617 0.02680 0.02725 0.02768 0.02808 Eigenvalues --- 0.02864 0.11810 0.11945 0.12193 0.12517 Eigenvalues --- 0.13116 0.13546 0.14002 0.14231 0.14665 Eigenvalues --- 0.15456 0.15540 0.15803 0.15905 0.15985 Eigenvalues --- 0.17261 0.18894 0.20234 0.20659 0.21077 Eigenvalues --- 0.21988 0.22213 0.22359 0.22848 0.23292 Eigenvalues --- 0.24093 0.24794 0.32306 0.33014 0.33602 Eigenvalues --- 0.34834 0.34948 0.35074 0.35099 0.35119 Eigenvalues --- 0.35160 0.35188 0.35207 0.35214 0.35229 Eigenvalues --- 0.35325 0.35351 0.35433 0.35613 0.37374 Eigenvalues --- 0.38454 0.41835 0.42157 0.42402 0.42828 Eigenvalues --- 0.44754 0.45616 0.46600 0.47794 0.48581 Eigenvalues --- 0.48779 0.58546 0.591601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.20158266D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34628 -0.34628 Iteration 1 RMS(Cart)= 0.00536400 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00000 0.00001 0.00000 0.00001 2.63247 R2 2.63705 0.00000 -0.00001 0.00000 -0.00001 2.63704 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66182 0.00000 0.00000 0.00000 0.00000 2.66182 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66483 -0.00001 0.00000 0.00000 0.00000 2.66483 R7 2.76430 0.00000 0.00002 -0.00001 0.00002 2.76432 R8 2.62814 0.00000 -0.00001 0.00000 -0.00001 2.62812 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64314 0.00000 0.00001 0.00001 0.00002 2.64316 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55771 -0.00001 -0.00002 0.00000 -0.00002 2.55769 R14 2.05915 0.00000 -0.00001 0.00001 0.00000 2.05915 R15 2.74953 -0.00001 0.00003 -0.00003 0.00001 2.74954 R16 2.05715 0.00001 0.00002 0.00000 0.00003 2.05717 R17 2.55767 -0.00002 -0.00004 0.00001 -0.00003 2.55764 R18 2.05715 0.00001 0.00002 0.00000 0.00002 2.05718 R19 2.76439 0.00000 0.00002 -0.00002 0.00000 2.76440 R20 2.05903 0.00000 -0.00001 0.00001 0.00000 2.05903 R21 2.66479 -0.00001 0.00000 0.00000 0.00000 2.66478 R22 2.66187 0.00000 -0.00001 0.00000 -0.00001 2.66186 R23 2.62809 0.00000 -0.00001 0.00001 0.00000 2.62809 R24 2.05224 0.00000 -0.00001 0.00001 0.00000 2.05224 R25 2.64319 0.00000 0.00001 0.00000 0.00000 2.64320 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63698 0.00001 -0.00001 0.00001 0.00000 2.63697 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 0.00000 0.00000 0.00000 0.00001 2.63252 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.09594 0.00000 0.00000 0.00000 0.00001 2.09595 A2 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 2.11876 0.00000 0.00001 -0.00001 0.00000 2.11876 A5 2.08849 0.00000 -0.00001 0.00001 0.00000 2.08849 A6 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A7 2.05351 0.00001 -0.00001 0.00001 -0.00001 2.05350 A8 2.07184 0.00002 -0.00001 0.00002 0.00001 2.07185 A9 2.15783 -0.00002 0.00002 -0.00002 0.00000 2.15783 A10 2.11118 0.00000 0.00001 0.00000 0.00001 2.11119 A11 2.09253 -0.00001 0.00002 -0.00001 0.00002 2.09255 A12 2.07945 0.00001 -0.00003 0.00001 -0.00003 2.07942 A13 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A14 2.08628 0.00000 -0.00001 0.00001 0.00000 2.08628 A15 2.09351 0.00000 0.00001 -0.00001 0.00000 2.09351 A16 2.08356 0.00000 -0.00001 0.00000 -0.00001 2.08355 A17 2.10073 0.00000 0.00001 0.00001 0.00001 2.10074 A18 2.09890 0.00000 0.00000 -0.00001 0.00000 2.09889 A19 2.22070 -0.00003 0.00004 -0.00004 0.00000 2.22070 A20 1.99616 0.00002 0.00001 0.00001 0.00002 1.99618 A21 2.06618 0.00001 -0.00004 0.00004 0.00000 2.06617 A22 2.21802 -0.00002 -0.00010 0.00005 -0.00004 2.21797 A23 2.06697 0.00000 0.00008 -0.00003 0.00004 2.06702 A24 1.99818 0.00001 0.00002 -0.00002 0.00000 1.99818 A25 2.21835 -0.00002 -0.00016 0.00004 -0.00011 2.21823 A26 1.99812 0.00002 0.00001 0.00000 0.00001 1.99813 A27 2.06671 0.00001 0.00014 -0.00005 0.00010 2.06681 A28 2.22061 -0.00002 0.00014 -0.00007 0.00007 2.22068 A29 2.06666 0.00000 -0.00010 0.00003 -0.00007 2.06659 A30 1.99581 0.00002 -0.00003 0.00004 0.00001 1.99581 A31 2.15796 -0.00003 0.00006 -0.00005 0.00001 2.15797 A32 2.07181 0.00002 -0.00006 0.00004 -0.00001 2.07180 A33 2.05342 0.00001 -0.00001 0.00001 0.00000 2.05342 A34 2.11125 0.00000 0.00000 0.00000 0.00001 2.11125 A35 2.09251 0.00000 0.00004 -0.00001 0.00003 2.09254 A36 2.07941 0.00001 -0.00004 0.00001 -0.00003 2.07938 A37 2.10344 0.00000 0.00000 -0.00001 0.00000 2.10344 A38 2.08625 0.00000 -0.00001 -0.00001 -0.00002 2.08624 A39 2.09349 0.00000 0.00001 0.00001 0.00002 2.09351 A40 2.08346 0.00000 0.00000 0.00000 0.00000 2.08346 A41 2.09893 0.00000 0.00000 0.00001 0.00001 2.09894 A42 2.10078 0.00000 0.00000 -0.00001 0.00000 2.10078 A43 2.09599 0.00000 -0.00001 0.00001 0.00000 2.09600 A44 2.09743 0.00000 0.00001 -0.00001 0.00000 2.09743 A45 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A46 2.11879 -0.00001 0.00001 -0.00001 0.00000 2.11879 A47 2.07592 0.00000 -0.00001 0.00000 -0.00001 2.07590 A48 2.08847 0.00000 0.00000 0.00001 0.00002 2.08849 D1 -0.00213 0.00000 0.00008 0.00006 0.00014 -0.00199 D2 -3.14014 0.00000 -0.00004 -0.00002 -0.00006 -3.14020 D3 3.13973 0.00000 0.00007 0.00005 0.00012 3.13985 D4 0.00172 0.00000 -0.00006 -0.00003 -0.00009 0.00163 D5 -0.00238 0.00000 0.00003 0.00002 0.00005 -0.00233 D6 -3.14021 0.00000 -0.00006 -0.00006 -0.00012 -3.14033 D7 3.13895 0.00000 0.00005 0.00003 0.00008 3.13902 D8 0.00112 0.00000 -0.00005 -0.00005 -0.00010 0.00103 D9 0.00716 0.00000 -0.00017 -0.00012 -0.00029 0.00687 D10 -3.13606 0.00000 -0.00014 -0.00007 -0.00021 -3.13628 D11 -3.13799 0.00000 -0.00005 -0.00004 -0.00008 -3.13808 D12 0.00197 0.00000 -0.00002 0.00001 -0.00001 0.00196 D13 -0.00789 0.00000 0.00015 0.00009 0.00025 -0.00764 D14 3.12580 0.00000 0.00033 0.00019 0.00052 3.12632 D15 3.13542 0.00000 0.00012 0.00004 0.00017 3.13559 D16 -0.01407 0.00000 0.00030 0.00014 0.00044 -0.01363 D17 3.04818 0.00001 0.00280 0.00103 0.00382 3.05200 D18 -0.07486 0.00000 0.00230 0.00093 0.00324 -0.07163 D19 -0.09515 0.00001 0.00283 0.00108 0.00390 -0.09125 D20 3.06500 0.00000 0.00233 0.00098 0.00331 3.06831 D21 0.00364 0.00000 -0.00005 -0.00001 -0.00006 0.00358 D22 3.14093 0.00000 0.00004 0.00004 0.00008 3.14102 D23 -3.13012 0.00000 -0.00022 -0.00011 -0.00033 -3.13045 D24 0.00718 0.00000 -0.00013 -0.00006 -0.00019 0.00699 D25 0.00163 0.00000 -0.00005 -0.00004 -0.00009 0.00154 D26 3.13946 0.00000 0.00004 0.00003 0.00008 3.13954 D27 -3.13565 0.00000 -0.00014 -0.00010 -0.00024 -3.13588 D28 0.00218 0.00000 -0.00005 -0.00002 -0.00007 0.00212 D29 3.12488 0.00012 0.00064 -0.00023 0.00041 3.12529 D30 -0.02283 -0.00011 0.00013 0.00019 0.00032 -0.02250 D31 -0.03592 0.00012 0.00115 -0.00014 0.00102 -0.03490 D32 3.09956 -0.00011 0.00064 0.00029 0.00093 3.10049 D33 -0.12566 -0.00046 0.00000 0.00000 0.00000 -0.12566 D34 3.02054 -0.00024 0.00044 -0.00040 0.00004 3.02057 D35 3.02184 -0.00024 0.00049 -0.00041 0.00008 3.02192 D36 -0.11515 -0.00001 0.00093 -0.00081 0.00012 -0.11503 D37 3.12367 0.00012 0.00078 -0.00024 0.00054 3.12421 D38 -0.03494 0.00012 0.00137 -0.00016 0.00121 -0.03373 D39 -0.02269 -0.00011 0.00033 0.00018 0.00050 -0.02219 D40 3.10188 -0.00011 0.00092 0.00025 0.00117 3.10306 D41 -0.08113 0.00001 0.00425 0.00111 0.00535 -0.07577 D42 3.06235 0.00001 0.00408 0.00105 0.00512 3.06747 D43 3.07690 0.00000 0.00367 0.00103 0.00470 3.08161 D44 -0.06281 0.00000 0.00350 0.00097 0.00448 -0.05833 D45 3.13677 0.00000 0.00010 0.00003 0.00013 3.13690 D46 -0.01184 0.00000 0.00041 0.00013 0.00054 -0.01130 D47 -0.00669 0.00000 0.00027 0.00008 0.00035 -0.00633 D48 3.12789 0.00000 0.00058 0.00019 0.00076 3.12865 D49 -3.13756 0.00000 -0.00013 -0.00005 -0.00018 -3.13774 D50 0.00119 0.00000 -0.00002 0.00000 -0.00002 0.00117 D51 0.00581 0.00000 -0.00029 -0.00011 -0.00040 0.00541 D52 -3.13863 0.00000 -0.00018 -0.00005 -0.00023 -3.13887 D53 0.00333 0.00000 -0.00009 -0.00002 -0.00011 0.00322 D54 3.14091 0.00000 0.00007 0.00004 0.00011 3.14102 D55 -3.13130 0.00000 -0.00040 -0.00012 -0.00052 -3.13182 D56 0.00628 0.00000 -0.00023 -0.00006 -0.00030 0.00598 D57 0.00116 0.00000 -0.00007 -0.00003 -0.00010 0.00105 D58 3.13958 0.00000 0.00006 0.00001 0.00007 3.13965 D59 -3.13641 0.00000 -0.00024 -0.00009 -0.00032 -3.13673 D60 0.00201 0.00000 -0.00010 -0.00004 -0.00015 0.00186 D61 -0.00205 0.00000 0.00005 0.00001 0.00006 -0.00199 D62 3.13942 0.00000 0.00011 0.00004 0.00015 3.13957 D63 -3.14047 0.00000 -0.00008 -0.00003 -0.00011 -3.14058 D64 0.00100 0.00000 -0.00002 0.00000 -0.00002 0.00098 D65 -0.00152 0.00000 0.00014 0.00006 0.00020 -0.00133 D66 -3.14025 0.00000 0.00002 0.00001 0.00003 -3.14022 D67 3.14019 0.00000 0.00008 0.00003 0.00010 3.14030 D68 0.00147 0.00000 -0.00004 -0.00002 -0.00006 0.00140 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.021506 0.001800 NO RMS Displacement 0.005364 0.001200 NO Predicted change in Energy=-1.065931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765479 0.185015 0.132765 2 6 0 2.633695 0.198501 1.519497 3 6 0 1.381413 0.020631 2.139361 4 6 0 0.261499 -0.180934 1.306451 5 6 0 0.392507 -0.193518 -0.078049 6 6 0 1.644168 -0.009883 -0.674692 7 1 0 1.742022 -0.022387 -1.756744 8 1 0 -0.486273 -0.351416 -0.698022 9 1 0 -0.719223 -0.336191 1.746299 10 6 0 1.309621 0.052070 3.600073 11 6 0 0.195498 -0.002269 4.366661 12 6 0 0.129200 0.010380 5.820087 13 6 0 1.167859 -0.056666 6.685252 14 6 0 1.106275 -0.024009 8.146445 15 6 0 -0.085286 0.174695 8.873908 16 6 0 -0.080539 0.190150 10.264539 17 6 0 1.112373 0.011893 10.972779 18 6 0 2.302837 -0.181110 10.270812 19 6 0 2.297505 -0.197649 8.877852 20 1 0 3.229344 -0.349921 8.337747 21 1 0 3.237572 -0.319057 10.807989 22 1 0 1.111540 0.026525 12.059213 23 1 0 -1.012562 0.345755 10.801828 24 1 0 -1.022774 0.324510 8.346590 25 1 0 2.173976 -0.160909 6.280195 26 1 0 -0.878989 0.077754 6.225169 27 1 0 -0.772339 -0.056629 3.871279 28 1 0 2.275428 0.145772 4.095838 29 1 0 3.512166 0.352283 2.142222 30 1 0 3.744685 0.326615 -0.317146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393045 0.000000 3 C 2.443171 1.408574 0.000000 4 C 2.789511 2.411778 1.410168 0.000000 5 C 2.412203 2.780064 2.437355 1.390741 0.000000 6 C 1.395460 2.416000 2.826458 2.421975 1.398700 7 H 2.158871 3.402591 3.912993 3.405914 2.160669 8 H 3.398802 3.867041 3.417223 2.146192 1.086993 9 H 3.875344 3.402851 2.166677 1.085995 2.141155 10 C 3.762901 2.470508 1.462814 2.532499 3.798683 11 C 4.956385 3.753859 2.523447 3.066131 4.453182 12 C 6.271052 4.980257 3.887916 4.519625 5.907530 13 C 6.748769 5.375761 4.551561 5.456045 6.808975 14 C 8.186313 6.804334 6.013548 6.893750 8.257148 15 C 9.194267 7.840968 6.894133 7.583741 8.972257 16 C 10.523911 9.156577 8.257395 8.972293 10.360507 17 C 10.966706 9.576731 8.837519 9.705620 11.076154 18 C 10.155200 8.765791 8.185978 9.193847 10.523708 19 C 8.765956 7.376676 6.803980 7.840390 9.156266 20 H 8.235476 6.866156 6.478592 7.633857 8.882439 21 H 10.697541 9.322479 8.871631 9.957676 11.252377 22 H 12.041628 10.650452 9.923524 10.788303 12.160532 23 H 11.319378 9.973892 8.993061 9.594936 10.983476 24 H 9.046394 7.745634 6.663494 7.174147 8.558382 25 H 6.185502 4.796328 4.219908 5.328799 6.603178 26 H 7.100073 5.873404 4.669744 5.055830 6.435903 27 H 5.152770 4.146932 2.764807 2.768143 4.119805 28 H 3.993449 2.601666 2.154699 3.455912 4.591496 29 H 2.150219 1.087725 2.156411 3.398480 3.867787 30 H 1.086883 2.150341 3.422441 3.876371 3.400706 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157770 2.488865 0.000000 9 H 3.399013 4.292727 2.455444 0.000000 10 C 4.288284 5.374756 4.675646 2.775506 0.000000 11 C 5.245373 6.315712 5.122278 2.795445 1.353469 12 C 6.669160 7.746653 6.557092 4.175605 2.514675 13 C 7.375489 8.461568 7.572039 5.294570 3.090348 14 C 8.837533 9.923574 8.992664 6.662715 4.551553 15 C 9.705712 10.788357 9.594761 7.173959 5.456568 16 C 11.076164 12.160516 10.983427 8.558351 6.809311 17 C 11.659625 12.745131 11.785383 9.412961 7.375453 18 C 10.966642 12.041670 11.319164 9.045674 6.748304 19 C 9.576702 10.650536 9.973487 7.744604 5.375242 20 H 9.157099 10.208729 9.769900 7.683655 5.127620 21 H 11.596831 12.656903 12.093650 9.887909 7.470528 22 H 12.745091 13.830421 12.862461 10.480431 8.461497 23 H 11.785381 12.862386 11.532978 9.085906 7.572585 24 H 9.413178 10.480543 9.085688 6.640219 5.295631 25 H 6.976673 8.049730 7.470525 5.381221 2.824097 26 H 7.347250 8.401824 6.947589 4.500794 3.417865 27 H 5.148548 6.164237 4.587728 2.143949 2.102362 28 H 4.814631 5.879244 5.554754 3.836738 1.089654 29 H 3.399351 4.298340 4.954765 4.305276 2.658319 30 H 2.157137 2.490964 4.301836 4.962216 4.620553 11 12 13 14 15 11 C 0.000000 12 C 1.454992 0.000000 13 C 2.514818 1.353447 0.000000 14 C 3.888027 2.523450 1.462855 0.000000 15 C 4.519451 3.065751 2.532610 1.410143 0.000000 16 C 5.907469 4.453029 3.798778 2.437358 1.390725 17 C 6.669457 5.245652 4.288434 2.826568 2.422013 18 C 6.271512 4.956846 3.762965 2.443231 2.789457 19 C 4.980709 3.754298 2.470521 1.408594 2.411711 20 H 5.009452 4.009903 2.658281 2.156441 3.398450 21 H 7.130588 5.886398 4.620555 3.422470 3.876319 22 H 7.746955 6.316007 5.374900 3.913097 3.405953 23 H 6.556821 5.121898 4.675721 3.417199 2.146154 24 H 4.175022 2.794448 2.775646 2.166650 1.085998 25 H 2.757020 2.102891 1.089592 2.154441 3.456044 26 H 2.148250 1.088611 2.102220 2.764585 2.766800 27 H 1.088608 2.148282 3.418013 4.669829 5.054884 28 H 2.102705 2.756385 2.823607 4.219380 5.329518 29 H 4.009254 5.008797 5.128561 6.479244 7.634710 30 H 5.885825 7.130032 7.471312 8.872233 9.958274 16 17 18 19 20 16 C 0.000000 17 C 1.398720 0.000000 18 C 2.412127 1.395426 0.000000 19 C 2.779997 2.416022 1.393068 0.000000 20 H 3.867755 3.399392 2.150268 1.087761 0.000000 21 H 3.400661 2.157118 1.086885 2.150324 2.470449 22 H 2.160712 1.086533 2.158860 3.402620 4.298385 23 H 1.086995 2.157784 3.398740 3.866977 4.954737 24 H 2.141119 3.399037 3.875303 3.402814 4.305281 25 H 4.591414 4.814271 3.992748 2.600852 2.320139 26 H 4.119062 5.148753 5.153470 4.147613 4.639428 27 H 6.435314 7.347662 7.101143 5.874488 6.004067 28 H 6.603440 6.975882 6.183681 4.794381 4.376010 29 H 8.882897 9.157161 8.235348 6.866334 6.241603 30 H 11.252689 11.597004 10.697736 9.322938 8.696577 21 22 23 24 25 21 H 0.000000 22 H 2.490984 0.000000 23 H 4.301819 2.488922 0.000000 24 H 4.962179 4.292745 2.455351 0.000000 25 H 4.653726 5.878856 5.554808 3.837295 0.000000 26 H 6.172988 6.164487 4.586444 2.140558 3.062774 27 H 8.016621 8.402272 6.946375 4.498487 3.807168 28 H 6.796673 8.048863 7.471356 5.383212 2.208113 29 H 8.696069 10.208615 9.770464 7.685091 4.379148 30 H 11.155388 12.656925 12.093937 9.888831 6.799243 26 27 28 29 30 26 H 0.000000 27 H 2.360133 0.000000 28 H 3.806445 3.062724 0.000000 29 H 6.002338 4.638301 2.321375 0.000000 30 H 8.015121 6.171975 4.654658 2.470468 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3496805 0.1526696 0.1437186 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3656960620 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000017 -0.000111 0.000002 Rot= 1.000000 0.000006 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111059632 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000150 0.000000991 0.000001212 2 6 0.000001240 0.000001372 -0.000000696 3 6 0.000000669 -0.000003229 0.000000548 4 6 0.000000817 -0.000001122 0.000000787 5 6 0.000000324 -0.000001505 0.000000270 6 6 0.000000921 0.000000558 -0.000000512 7 1 0.000001006 -0.000000294 0.000000148 8 1 0.000001395 -0.000001978 -0.000000696 9 1 0.000000473 -0.000000901 0.000000970 10 6 -0.000024421 0.000445232 -0.000007671 11 6 0.000018095 -0.000940059 0.000010771 12 6 0.000030732 0.000937530 -0.000009142 13 6 -0.000029801 -0.000443996 0.000008329 14 6 0.000000026 0.000001591 -0.000002427 15 6 -0.000001516 -0.000001098 -0.000001465 16 6 -0.000000696 -0.000000223 0.000001365 17 6 -0.000001723 0.000001290 0.000000538 18 6 -0.000000168 0.000001177 -0.000001663 19 6 0.000001166 0.000000742 0.000002045 20 1 -0.000000065 0.000002275 0.000000071 21 1 -0.000000372 0.000002746 0.000000474 22 1 -0.000001022 0.000000243 -0.000000135 23 1 -0.000001195 -0.000001685 -0.000000374 24 1 -0.000001423 -0.000002241 -0.000001721 25 1 0.000000788 -0.000000451 0.000000766 26 1 0.000001538 -0.000000163 -0.000000070 27 1 0.000001961 -0.000003321 -0.000001099 28 1 0.000000678 0.000002592 -0.000001106 29 1 0.000000001 0.000002255 0.000000406 30 1 0.000000418 0.000001672 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940059 RMS 0.000154964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446337 RMS 0.000052536 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-07 DEPred=-1.07D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.25D-02 DXMaxT set to 6.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00097 0.00215 0.01285 0.01710 0.01802 Eigenvalues --- 0.01947 0.02017 0.02044 0.02082 0.02136 Eigenvalues --- 0.02142 0.02156 0.02181 0.02211 0.02240 Eigenvalues --- 0.02371 0.02425 0.02478 0.02567 0.02581 Eigenvalues --- 0.02619 0.02672 0.02725 0.02768 0.02808 Eigenvalues --- 0.02864 0.11816 0.11944 0.12194 0.12518 Eigenvalues --- 0.13115 0.13536 0.14002 0.14228 0.14661 Eigenvalues --- 0.15455 0.15540 0.15803 0.15904 0.15985 Eigenvalues --- 0.17262 0.18824 0.20331 0.20661 0.21138 Eigenvalues --- 0.22004 0.22217 0.22358 0.22913 0.23396 Eigenvalues --- 0.24187 0.24817 0.32275 0.33013 0.33595 Eigenvalues --- 0.34834 0.34940 0.35074 0.35101 0.35120 Eigenvalues --- 0.35164 0.35188 0.35208 0.35214 0.35230 Eigenvalues --- 0.35325 0.35433 0.35469 0.35592 0.37428 Eigenvalues --- 0.38656 0.41835 0.42138 0.42405 0.42829 Eigenvalues --- 0.44756 0.45620 0.46600 0.47794 0.48580 Eigenvalues --- 0.48780 0.58623 0.593511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.35770597D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31051 -0.39366 0.08316 Iteration 1 RMS(Cart)= 0.00078727 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R2 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66182 0.00000 0.00000 0.00000 0.00000 2.66182 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66483 0.00000 0.00000 0.00000 0.00000 2.66483 R7 2.76432 0.00000 0.00000 0.00000 0.00000 2.76432 R8 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55769 0.00000 0.00000 0.00001 0.00000 2.55769 R14 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R15 2.74954 0.00000 -0.00001 0.00000 -0.00001 2.74953 R16 2.05717 0.00000 0.00000 -0.00001 0.00000 2.05717 R17 2.55764 0.00000 0.00000 0.00001 0.00001 2.55765 R18 2.05718 0.00000 0.00000 -0.00001 0.00000 2.05717 R19 2.76440 0.00000 0.00000 0.00000 -0.00001 2.76439 R20 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R21 2.66478 0.00000 0.00000 0.00000 0.00000 2.66479 R22 2.66186 0.00000 0.00000 0.00001 0.00000 2.66186 R23 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R24 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R25 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63252 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A2 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A5 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A6 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A7 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 A8 2.07185 0.00000 0.00001 0.00000 0.00000 2.07185 A9 2.15783 0.00000 -0.00001 0.00001 0.00000 2.15783 A10 2.11119 0.00000 0.00000 0.00000 0.00000 2.11120 A11 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A12 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A13 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A14 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A15 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A16 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A17 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A18 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A19 2.22070 -0.00001 -0.00001 0.00001 0.00000 2.22070 A20 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A21 2.06617 0.00000 0.00001 0.00000 0.00001 2.06619 A22 2.21797 0.00001 0.00001 0.00001 0.00002 2.21800 A23 2.06702 -0.00001 -0.00001 -0.00001 -0.00001 2.06700 A24 1.99818 0.00000 0.00000 0.00000 -0.00001 1.99817 A25 2.21823 0.00001 0.00000 0.00002 0.00002 2.21826 A26 1.99813 0.00000 0.00000 -0.00002 -0.00002 1.99811 A27 2.06681 -0.00001 0.00000 0.00000 -0.00001 2.06680 A28 2.22068 -0.00001 -0.00001 0.00001 0.00000 2.22068 A29 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 A30 1.99581 0.00000 0.00001 -0.00001 0.00000 1.99581 A31 2.15797 0.00000 -0.00001 0.00001 0.00000 2.15797 A32 2.07180 0.00000 0.00001 -0.00001 0.00000 2.07179 A33 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A34 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A35 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A36 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A37 2.10344 0.00000 0.00000 0.00000 0.00000 2.10344 A38 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A39 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A40 2.08346 0.00000 0.00000 0.00000 0.00000 2.08346 A41 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A42 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A43 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A44 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A45 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A46 2.11879 0.00000 0.00000 0.00000 0.00000 2.11879 A47 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A48 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 D1 -0.00199 0.00000 0.00002 0.00000 0.00003 -0.00196 D2 -3.14020 0.00000 -0.00001 0.00001 0.00000 -3.14020 D3 3.13985 0.00000 0.00002 0.00000 0.00003 3.13987 D4 0.00163 0.00000 -0.00001 0.00001 0.00000 0.00163 D5 -0.00233 0.00000 0.00001 0.00000 0.00001 -0.00232 D6 -3.14033 0.00000 -0.00002 0.00001 -0.00001 -3.14033 D7 3.13902 0.00000 0.00001 0.00000 0.00002 3.13904 D8 0.00103 0.00000 -0.00002 0.00001 0.00000 0.00102 D9 0.00687 0.00000 -0.00005 -0.00002 -0.00006 0.00681 D10 -3.13628 0.00000 -0.00003 0.00000 -0.00003 -3.13631 D11 -3.13808 0.00000 -0.00001 -0.00002 -0.00004 -3.13811 D12 0.00196 0.00000 0.00000 -0.00001 -0.00001 0.00195 D13 -0.00764 0.00000 0.00004 0.00002 0.00006 -0.00759 D14 3.12632 0.00000 0.00008 0.00004 0.00013 3.12645 D15 3.13559 0.00000 0.00002 0.00000 0.00003 3.13561 D16 -0.01363 0.00000 0.00006 0.00003 0.00009 -0.01354 D17 3.05200 0.00000 0.00052 0.00014 0.00066 3.05266 D18 -0.07163 0.00000 0.00045 0.00014 0.00059 -0.07104 D19 -0.09125 0.00000 0.00053 0.00016 0.00069 -0.09055 D20 3.06831 0.00000 0.00047 0.00015 0.00062 3.06893 D21 0.00358 0.00000 -0.00001 -0.00001 -0.00002 0.00356 D22 3.14102 0.00000 0.00002 0.00000 0.00001 3.14103 D23 -3.13045 0.00000 -0.00005 -0.00004 -0.00009 -3.13053 D24 0.00699 0.00000 -0.00003 -0.00003 -0.00006 0.00694 D25 0.00154 0.00000 -0.00002 0.00000 -0.00002 0.00152 D26 3.13954 0.00000 0.00001 -0.00001 0.00000 3.13954 D27 -3.13588 0.00000 -0.00004 -0.00001 -0.00005 -3.13593 D28 0.00212 0.00000 -0.00001 -0.00002 -0.00003 0.00209 D29 3.12529 0.00011 -0.00003 -0.00001 -0.00003 3.12526 D30 -0.02250 -0.00011 0.00007 -0.00004 0.00003 -0.02247 D31 -0.03490 0.00011 0.00004 0.00000 0.00004 -0.03486 D32 3.10049 -0.00011 0.00013 -0.00003 0.00010 3.10059 D33 -0.12566 -0.00045 0.00000 0.00000 0.00000 -0.12566 D34 3.02057 -0.00023 -0.00009 0.00002 -0.00007 3.02050 D35 3.02192 -0.00023 -0.00009 0.00003 -0.00006 3.02186 D36 -0.11503 -0.00001 -0.00019 0.00005 -0.00013 -0.11516 D37 3.12421 0.00011 -0.00002 0.00000 -0.00002 3.12419 D38 -0.03373 0.00011 0.00005 0.00001 0.00006 -0.03368 D39 -0.02219 -0.00011 0.00008 -0.00003 0.00005 -0.02213 D40 3.10306 -0.00011 0.00014 -0.00001 0.00013 3.10318 D41 -0.07577 0.00000 0.00064 0.00014 0.00079 -0.07499 D42 3.06747 0.00000 0.00061 0.00015 0.00076 3.06824 D43 3.08161 0.00000 0.00058 0.00013 0.00071 3.08232 D44 -0.05833 0.00000 0.00055 0.00014 0.00069 -0.05764 D45 3.13690 0.00000 0.00002 0.00003 0.00004 3.13694 D46 -0.01130 0.00000 0.00007 0.00004 0.00011 -0.01119 D47 -0.00633 0.00000 0.00005 0.00002 0.00006 -0.00627 D48 3.12865 0.00000 0.00010 0.00003 0.00013 3.12878 D49 -3.13774 0.00000 -0.00003 -0.00002 -0.00005 -3.13779 D50 0.00117 0.00000 0.00000 -0.00001 -0.00001 0.00116 D51 0.00541 0.00000 -0.00005 -0.00002 -0.00007 0.00534 D52 -3.13887 0.00000 -0.00003 0.00000 -0.00003 -3.13890 D53 0.00322 0.00000 -0.00001 -0.00001 -0.00002 0.00320 D54 3.14102 0.00000 0.00002 0.00000 0.00002 3.14103 D55 -3.13182 0.00000 -0.00006 -0.00002 -0.00008 -3.13190 D56 0.00598 0.00000 -0.00004 -0.00001 -0.00005 0.00593 D57 0.00105 0.00000 -0.00001 -0.00001 -0.00002 0.00103 D58 3.13965 0.00000 0.00001 0.00001 0.00002 3.13967 D59 -3.13673 0.00000 -0.00004 -0.00001 -0.00006 -3.13679 D60 0.00186 0.00000 -0.00002 0.00000 -0.00002 0.00184 D61 -0.00199 0.00000 0.00001 0.00001 0.00002 -0.00197 D62 3.13957 0.00000 0.00002 0.00000 0.00002 3.13959 D63 -3.14058 0.00000 -0.00002 -0.00001 -0.00002 -3.14060 D64 0.00098 0.00000 0.00000 -0.00002 -0.00002 0.00096 D65 -0.00133 0.00000 0.00003 0.00000 0.00003 -0.00129 D66 -3.14022 0.00000 0.00000 -0.00001 -0.00001 -3.14022 D67 3.14030 0.00000 0.00001 0.00001 0.00003 3.14032 D68 0.00140 0.00000 -0.00001 0.00000 -0.00001 0.00139 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003235 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-3.028212D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765589 0.184141 0.132734 2 6 0 2.633825 0.197711 1.519467 3 6 0 1.381428 0.020673 2.139340 4 6 0 0.261362 -0.180064 1.306433 5 6 0 0.392351 -0.192724 -0.078067 6 6 0 1.644139 -0.009971 -0.674718 7 1 0 1.741975 -0.022528 -1.756770 8 1 0 -0.486548 -0.349962 -0.698041 9 1 0 -0.719481 -0.334549 1.746281 10 6 0 1.309672 0.052112 3.600053 11 6 0 0.195562 -0.002203 4.366664 12 6 0 0.129261 0.010405 5.820087 13 6 0 1.167896 -0.056710 6.685280 14 6 0 1.106277 -0.024069 8.146469 15 6 0 -0.085434 0.173778 8.873922 16 6 0 -0.080699 0.189313 10.264553 17 6 0 1.112343 0.011968 10.972803 18 6 0 2.302945 -0.180226 10.270846 19 6 0 2.297627 -0.196852 8.877889 20 1 0 3.229573 -0.348484 8.337790 21 1 0 3.237778 -0.317477 10.808033 22 1 0 1.111499 0.026643 12.059236 23 1 0 -1.012841 0.344230 10.801832 24 1 0 -1.023047 0.322798 8.346600 25 1 0 2.174028 -0.160929 6.280249 26 1 0 -0.878926 0.077878 6.225152 27 1 0 -0.772276 -0.056570 3.871289 28 1 0 2.275504 0.145723 4.095789 29 1 0 3.512406 0.350879 2.142187 30 1 0 3.744889 0.325065 -0.317183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393045 0.000000 3 C 2.443172 1.408575 0.000000 4 C 2.789510 2.411778 1.410169 0.000000 5 C 2.412203 2.780065 2.437356 1.390740 0.000000 6 C 1.395459 2.416000 2.826460 2.421975 1.398701 7 H 2.158871 3.402592 3.912995 3.405913 2.160670 8 H 3.398800 3.867042 3.417226 2.146194 1.086993 9 H 3.875343 3.402853 2.166679 1.085996 2.141152 10 C 3.762901 2.470509 1.462813 2.532499 3.798682 11 C 4.956403 3.753881 2.523446 3.066102 4.453163 12 C 6.271076 4.980287 3.887921 4.519602 5.907512 13 C 6.748814 5.375807 4.551611 5.456099 6.809026 14 C 8.186367 6.804391 6.013594 6.893787 8.257186 15 C 9.194390 7.841107 6.894181 7.583691 8.972219 16 C 10.524027 9.156705 8.257442 8.972255 10.360479 17 C 10.966766 9.576793 8.837565 9.705656 11.076191 18 C 10.155202 8.765783 8.186022 9.193953 10.523808 19 C 8.765950 7.376658 6.804027 7.840510 9.156377 20 H 8.235406 6.866059 6.478634 7.634044 8.882609 21 H 10.697504 9.322426 8.871675 9.957827 11.252519 22 H 12.041689 10.650515 9.923570 10.788338 12.160568 23 H 11.319532 9.974063 8.993108 9.594846 10.983400 24 H 9.046579 7.745844 6.663547 7.174018 8.558278 25 H 6.185545 4.796362 4.219992 5.328931 6.603300 26 H 7.100094 5.873435 4.669725 5.055747 6.435832 27 H 5.152788 4.146956 2.764788 2.768058 4.119746 28 H 3.993428 2.601640 2.154693 3.455924 4.591501 29 H 2.150219 1.087725 2.156412 3.398481 3.867787 30 H 1.086883 2.150341 3.422442 3.876370 3.400705 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157768 2.488862 0.000000 9 H 3.399013 4.292725 2.455444 0.000000 10 C 4.288285 5.374757 4.675647 2.775508 0.000000 11 C 5.245376 6.315715 5.122250 2.795383 1.353472 12 C 6.669165 7.746657 6.557063 4.175554 2.514689 13 C 7.375538 8.461616 7.572094 5.294630 3.090400 14 C 8.837580 9.923621 8.992699 6.662747 4.551601 15 C 9.705757 10.788400 9.594669 7.173819 5.456631 16 C 11.076210 12.160561 10.983351 8.558238 6.809370 17 C 11.659675 12.745182 11.785416 9.412989 7.375499 18 C 10.966694 12.041724 11.319301 9.045833 6.748337 19 C 9.576756 10.650592 9.973640 7.744787 5.375275 20 H 9.157155 10.208787 9.770148 7.683959 5.127636 21 H 11.596888 12.656962 12.093857 9.888151 7.470553 22 H 12.745141 13.830471 12.862492 10.480458 8.461542 23 H 11.785423 12.862426 11.532821 9.085692 7.572650 24 H 9.413224 10.480586 9.085481 6.639915 5.295711 25 H 6.976757 8.049814 7.470671 5.381395 2.824173 26 H 7.347229 8.401802 6.947489 4.500644 3.417860 27 H 5.148535 6.164225 4.587646 2.143763 2.102353 28 H 4.814623 5.879236 5.554767 3.836768 1.089655 29 H 3.399351 4.298340 4.954766 4.305279 2.658321 30 H 2.157135 2.490963 4.301833 4.962215 4.620554 11 12 13 14 15 11 C 0.000000 12 C 1.454989 0.000000 13 C 2.514833 1.353450 0.000000 14 C 3.888033 2.523450 1.462851 0.000000 15 C 4.519436 3.065729 2.532611 1.410145 0.000000 16 C 5.907461 4.453018 3.798778 2.437360 1.390726 17 C 6.669464 5.245658 4.288432 2.826570 2.422014 18 C 6.271533 4.956864 3.762961 2.443232 2.789457 19 C 4.980734 3.754320 2.470518 1.408596 2.411713 20 H 5.009488 4.009933 2.658276 2.156441 3.398451 21 H 7.130617 5.886424 4.620551 3.422471 3.876320 22 H 7.746963 6.316014 5.374898 3.913099 3.405954 23 H 6.556801 5.121876 4.675721 3.417201 2.146153 24 H 4.174987 2.794400 2.775652 2.166654 1.085999 25 H 2.757051 2.102898 1.089593 2.154437 3.456058 26 H 2.148234 1.088609 2.102216 2.764576 2.766733 27 H 1.088606 2.148271 3.418014 4.669816 5.054815 28 H 2.102716 2.756424 2.823692 4.219470 5.329669 29 H 4.009292 5.008846 5.128601 6.479308 7.634925 30 H 5.885852 7.130068 7.471355 8.872292 9.958448 16 17 18 19 20 16 C 0.000000 17 C 1.398720 0.000000 18 C 2.412127 1.395426 0.000000 19 C 2.779999 2.416023 1.393067 0.000000 20 H 3.867757 3.399394 2.150269 1.087761 0.000000 21 H 3.400661 2.157118 1.086885 2.150323 2.470451 22 H 2.160713 1.086532 2.158860 3.402620 4.298386 23 H 1.086995 2.157785 3.398741 3.866979 4.954739 24 H 2.141118 3.399037 3.875304 3.402819 4.305285 25 H 4.591420 4.814263 3.992725 2.600826 2.320092 26 H 4.119023 5.148756 5.153500 4.147647 4.639482 27 H 6.435260 7.347652 7.101170 5.874523 6.004136 28 H 6.603578 6.975969 6.183715 4.794405 4.375964 29 H 8.883092 9.157234 8.235288 6.866248 6.241361 30 H 11.252853 11.597074 10.697705 9.322892 8.696423 21 22 23 24 25 21 H 0.000000 22 H 2.490982 0.000000 23 H 4.301820 2.488925 0.000000 24 H 4.962180 4.292745 2.455347 0.000000 25 H 4.653697 5.878847 5.554821 3.837328 0.000000 26 H 6.173034 6.164492 4.586380 2.140397 3.062775 27 H 8.016672 8.402262 6.946290 4.498357 3.807190 28 H 6.796671 8.048949 7.471521 5.383418 2.208212 29 H 8.695918 10.208689 9.770739 7.685432 4.379128 30 H 11.155288 12.656996 12.094167 9.889103 6.799258 26 27 28 29 30 26 H 0.000000 27 H 2.360110 0.000000 28 H 3.806470 3.062725 0.000000 29 H 6.002410 4.638352 2.321331 0.000000 30 H 8.015168 6.172011 4.654630 2.470470 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3497183 0.1526698 0.1437157 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3645743685 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000005 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111059635 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000676 0.000000982 0.000000459 2 6 0.000000369 0.000001135 0.000000039 3 6 0.000000296 -0.000000371 0.000000368 4 6 0.000000644 -0.000001247 -0.000000106 5 6 0.000001010 -0.000001322 -0.000000102 6 6 0.000000554 -0.000000035 0.000000034 7 1 0.000001054 -0.000000106 0.000000075 8 1 0.000001134 -0.000002025 -0.000000208 9 1 0.000000786 -0.000001923 -0.000000054 10 6 -0.000024865 0.000443713 -0.000005774 11 6 0.000021606 -0.000942291 0.000009173 12 6 0.000033766 0.000940098 -0.000007024 13 6 -0.000030826 -0.000443270 0.000002959 14 6 -0.000000592 0.000000238 0.000000066 15 6 -0.000000629 -0.000000609 -0.000000310 16 6 -0.000000924 -0.000000803 -0.000000119 17 6 -0.000000880 0.000000637 -0.000000114 18 6 -0.000000454 0.000001474 -0.000000026 19 6 -0.000000212 0.000001382 0.000000226 20 1 -0.000000140 0.000002224 0.000000342 21 1 -0.000000471 0.000002512 0.000000357 22 1 -0.000001052 0.000000577 0.000000062 23 1 -0.000001034 -0.000001439 -0.000000259 24 1 -0.000000737 -0.000001900 -0.000000454 25 1 -0.000000017 0.000000935 0.000000424 26 1 0.000000009 -0.000001784 -0.000000339 27 1 0.000000416 -0.000001906 -0.000000253 28 1 -0.000000032 0.000001188 0.000000023 29 1 0.000000100 0.000001975 0.000000250 30 1 0.000000444 0.000001964 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942291 RMS 0.000155223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445828 RMS 0.000052453 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.42D-09 DEPred=-3.03D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.00D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00094 0.00214 0.01242 0.01709 0.01802 Eigenvalues --- 0.01947 0.02017 0.02044 0.02082 0.02136 Eigenvalues --- 0.02143 0.02155 0.02180 0.02211 0.02239 Eigenvalues --- 0.02367 0.02411 0.02478 0.02565 0.02581 Eigenvalues --- 0.02620 0.02673 0.02725 0.02768 0.02809 Eigenvalues --- 0.02863 0.11811 0.11945 0.12191 0.12518 Eigenvalues --- 0.13115 0.13525 0.14003 0.14235 0.14656 Eigenvalues --- 0.15456 0.15544 0.15803 0.15902 0.15985 Eigenvalues --- 0.17261 0.18760 0.20444 0.20663 0.21178 Eigenvalues --- 0.21979 0.22196 0.22297 0.22635 0.23166 Eigenvalues --- 0.23700 0.24794 0.32288 0.32985 0.33589 Eigenvalues --- 0.34828 0.34938 0.35074 0.35094 0.35119 Eigenvalues --- 0.35159 0.35188 0.35208 0.35214 0.35228 Eigenvalues --- 0.35325 0.35376 0.35433 0.35600 0.37282 Eigenvalues --- 0.38323 0.41835 0.42016 0.42353 0.42830 Eigenvalues --- 0.44742 0.45610 0.46599 0.47794 0.48582 Eigenvalues --- 0.48780 0.58571 0.592441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.27944079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08382 -0.09501 0.01003 0.00116 Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R2 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66182 0.00000 0.00000 0.00000 0.00000 2.66182 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.66483 0.00000 0.00000 0.00000 0.00000 2.66483 R7 2.76432 0.00000 0.00000 0.00000 0.00000 2.76431 R8 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R9 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R10 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R14 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R15 2.74953 0.00000 0.00000 0.00000 0.00000 2.74953 R16 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R17 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R18 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R19 2.76439 0.00000 0.00000 0.00000 0.00000 2.76439 R20 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R21 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R22 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R23 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R24 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R25 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00000 0.00000 2.63251 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A2 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A5 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A6 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A7 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 A8 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 A9 2.15783 0.00000 0.00000 0.00000 0.00000 2.15783 A10 2.11120 0.00000 0.00000 0.00000 0.00000 2.11120 A11 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A12 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A13 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A14 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A15 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A16 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A17 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A18 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A19 2.22070 0.00000 0.00000 0.00000 0.00000 2.22069 A20 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A21 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 A22 2.21800 0.00000 0.00000 0.00000 0.00000 2.21800 A23 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 A24 1.99817 0.00000 0.00000 0.00000 0.00000 1.99817 A25 2.21826 0.00000 0.00000 0.00000 0.00001 2.21826 A26 1.99811 0.00000 0.00000 0.00000 0.00000 1.99811 A27 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A28 2.22068 0.00000 0.00000 0.00000 0.00000 2.22067 A29 2.06659 0.00000 0.00000 0.00000 0.00000 2.06660 A30 1.99581 0.00000 0.00000 0.00000 0.00000 1.99581 A31 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A32 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 A33 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A34 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A35 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A36 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A37 2.10344 0.00000 0.00000 0.00000 0.00000 2.10344 A38 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A39 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A40 2.08346 0.00000 0.00000 0.00000 0.00000 2.08346 A41 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A42 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A43 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A44 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A45 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A46 2.11879 0.00000 0.00000 0.00000 0.00000 2.11879 A47 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A48 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 D1 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D2 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D3 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D4 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D5 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D6 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D7 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D8 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D9 0.00681 0.00000 0.00000 0.00000 0.00000 0.00681 D10 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D11 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13812 D12 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D13 -0.00759 0.00000 0.00000 0.00000 0.00000 -0.00759 D14 3.12645 0.00000 0.00000 0.00000 0.00001 3.12645 D15 3.13561 0.00000 0.00000 0.00000 0.00000 3.13561 D16 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01353 D17 3.05266 0.00000 0.00000 0.00000 0.00001 3.05267 D18 -0.07104 0.00000 0.00001 0.00000 0.00001 -0.07103 D19 -0.09055 0.00000 0.00000 0.00000 0.00001 -0.09054 D20 3.06893 0.00000 0.00001 0.00000 0.00001 3.06894 D21 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D22 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D23 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13054 D24 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D25 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D26 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D27 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D28 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D29 3.12526 0.00011 -0.00001 0.00000 -0.00001 3.12525 D30 -0.02247 -0.00011 0.00000 0.00000 0.00000 -0.02247 D31 -0.03486 0.00011 -0.00001 0.00000 -0.00001 -0.03487 D32 3.10059 -0.00011 0.00000 0.00000 0.00000 3.10059 D33 -0.12566 -0.00045 0.00000 0.00000 0.00000 -0.12566 D34 3.02050 -0.00023 -0.00001 0.00000 -0.00001 3.02050 D35 3.02186 -0.00023 -0.00001 0.00000 -0.00001 3.02185 D36 -0.11516 -0.00001 -0.00002 0.00000 -0.00001 -0.11517 D37 3.12419 0.00011 -0.00001 0.00000 -0.00001 3.12418 D38 -0.03368 0.00011 -0.00001 0.00000 -0.00001 -0.03369 D39 -0.02213 -0.00011 0.00000 0.00000 0.00000 -0.02214 D40 3.10318 -0.00011 -0.00001 0.00000 -0.00001 3.10318 D41 -0.07499 0.00000 -0.00001 -0.00001 -0.00002 -0.07501 D42 3.06824 0.00000 -0.00001 -0.00001 -0.00002 3.06822 D43 3.08232 0.00000 -0.00001 -0.00001 -0.00002 3.08230 D44 -0.05764 0.00000 0.00000 -0.00001 -0.00001 -0.05765 D45 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D46 -0.01119 0.00000 0.00000 0.00000 0.00000 -0.01119 D47 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D48 3.12878 0.00000 0.00000 0.00000 0.00000 3.12878 D49 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D50 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D51 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D52 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D53 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D54 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D55 -3.13190 0.00000 0.00000 0.00000 0.00000 -3.13190 D56 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D57 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D58 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D59 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D60 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D61 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D62 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D63 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D64 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D65 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00130 D66 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D67 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D68 0.00139 0.00000 0.00000 0.00000 0.00000 0.00140 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.528885D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4628 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.455 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0886 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3535 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0886 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4629 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0896 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4086 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0892 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7382 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1726 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3961 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6615 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.657 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7084 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.6345 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9626 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8942 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1418 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5151 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5353 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3786 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3634 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2577 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2365 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.3722 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.3837 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.0819 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.4304 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.4869 -DE/DX = 0.0 ! ! A25 A(11,12,13) 127.0968 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.4835 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.4192 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2355 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.4071 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.3516 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.6428 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.7051 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6521 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.9658 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.8936 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.1395 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.518 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5325 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9491 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3734 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2606 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3658 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0918 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1736 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7345 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.3979 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9402 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6616 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1121 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.92 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9014 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0935 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1327 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9279 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.8538 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0586 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3902 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.6973 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.8006 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.1119 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4347 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.1322 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.6574 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.7757 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 174.9047 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -4.0702 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -5.1884 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 175.8368 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2039 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9676 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.3662 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.3975 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0872 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8826 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.6756 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.1198 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.064 -DE/DX = 0.0001 ! ! D30 D(3,10,11,27) -1.2877 -DE/DX = -0.0001 ! ! D31 D(28,10,11,12) -1.9974 -DE/DX = 0.0001 ! ! D32 D(28,10,11,27) 177.651 -DE/DX = -0.0001 ! ! D33 D(10,11,12,13) -7.2 -DE/DX = -0.0004 ! ! D34 D(10,11,12,26) 173.062 -DE/DX = -0.0002 ! ! D35 D(27,11,12,13) 173.1398 -DE/DX = -0.0002 ! ! D36 D(27,11,12,26) -6.5982 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.003 -DE/DX = 0.0001 ! ! D38 D(11,12,13,25) -1.9295 -DE/DX = 0.0001 ! ! D39 D(26,12,13,14) -1.2682 -DE/DX = -0.0001 ! ! D40 D(26,12,13,25) 177.7993 -DE/DX = -0.0001 ! ! D41 D(12,13,14,15) -4.2964 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 175.7971 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 176.6039 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -3.3026 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.7334 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.6414 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.3592 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.266 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.7821 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0664 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.3059 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.8456 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.1831 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.968 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.4449 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.34 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0592 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.8896 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.7248 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.1056 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.1132 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.8854 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9434 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0552 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) -0.0742 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9216 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.9273 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01258265 RMS(Int)= 0.00369594 Iteration 2 RMS(Cart)= 0.00015817 RMS(Int)= 0.00369562 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00369562 Iteration 1 RMS(Cart)= 0.00639288 RMS(Int)= 0.00187936 Iteration 2 RMS(Cart)= 0.00325045 RMS(Int)= 0.00210105 Iteration 3 RMS(Cart)= 0.00165283 RMS(Int)= 0.00235381 Iteration 4 RMS(Cart)= 0.00084046 RMS(Int)= 0.00250762 Iteration 5 RMS(Cart)= 0.00042736 RMS(Int)= 0.00259107 Iteration 6 RMS(Cart)= 0.00021731 RMS(Int)= 0.00263472 Iteration 7 RMS(Cart)= 0.00011050 RMS(Int)= 0.00265720 Iteration 8 RMS(Cart)= 0.00005618 RMS(Int)= 0.00266871 Iteration 9 RMS(Cart)= 0.00002857 RMS(Int)= 0.00267458 Iteration 10 RMS(Cart)= 0.00001453 RMS(Int)= 0.00267757 Iteration 11 RMS(Cart)= 0.00000739 RMS(Int)= 0.00267909 Iteration 12 RMS(Cart)= 0.00000376 RMS(Int)= 0.00267987 Iteration 13 RMS(Cart)= 0.00000191 RMS(Int)= 0.00268026 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00268046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769955 0.158064 0.135164 2 6 0 2.637469 0.168630 1.521855 3 6 0 1.381049 0.016075 2.140136 4 6 0 0.257513 -0.156903 1.305638 5 6 0 0.389241 -0.166551 -0.078816 6 6 0 1.645159 -0.008370 -0.673852 7 1 0 1.743517 -0.018474 -1.755883 8 1 0 -0.492400 -0.302148 -0.700038 9 1 0 -0.726789 -0.292013 1.744174 10 6 0 1.308889 0.042896 3.600921 11 6 0 0.193266 0.009423 4.366550 12 6 0 0.126839 -0.001204 5.819998 13 6 0 1.167342 -0.047480 6.684335 14 6 0 1.106071 -0.019472 8.145635 15 6 0 -0.089187 0.150607 8.874335 16 6 0 -0.083794 0.163127 10.264994 17 6 0 1.113378 0.010361 10.972038 18 6 0 2.307423 -0.154147 10.268849 19 6 0 2.301469 -0.167766 8.875861 20 1 0 3.236143 -0.297747 8.334794 21 1 0 3.245441 -0.272099 10.805095 22 1 0 1.112993 0.022581 12.058502 23 1 0 -1.018737 0.296396 10.803249 24 1 0 -1.030236 0.280241 8.347980 25 1 0 2.175244 -0.128722 6.278392 26 1 0 -0.881411 0.058517 6.226126 27 1 0 -0.774460 -0.037214 3.870163 28 1 0 2.276162 0.113538 4.097696 29 1 0 3.518703 0.300157 2.145806 30 1 0 3.752428 0.279698 -0.313499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393045 0.000000 3 C 2.443180 1.408593 0.000000 4 C 2.789548 2.411828 1.410192 0.000000 5 C 2.412252 2.780112 2.437372 1.390741 0.000000 6 C 1.395483 2.416017 2.826460 2.421983 1.398720 7 H 2.158888 3.402605 3.912996 3.405918 2.160681 8 H 3.398870 3.867107 3.417260 2.146207 1.087012 9 H 3.875397 3.402918 2.166723 1.086011 2.141158 10 C 3.762904 2.470516 1.462813 2.532516 3.798696 11 C 4.956415 3.753900 2.523449 3.066101 4.453162 12 C 6.271265 4.980577 3.887767 4.518934 5.906963 13 C 6.745536 5.372074 4.549666 5.456202 6.808806 14 C 8.183377 6.801104 6.011896 6.893801 8.256941 15 C 9.194990 7.841807 6.894137 7.582871 8.971532 16 C 10.524132 9.156844 8.257161 8.971564 10.359868 17 C 10.963754 9.573603 8.835960 9.705657 11.075968 18 C 10.149038 8.759167 8.183099 9.194633 10.523960 19 C 8.759305 7.369360 6.800806 7.841310 9.156574 20 H 8.225510 6.855075 6.474075 7.635516 8.883180 21 H 10.689179 9.313561 8.867949 9.958949 11.252935 22 H 12.038682 10.647361 9.921990 10.788334 12.160349 23 H 11.321720 9.976394 8.993725 9.593691 10.982535 24 H 9.050233 7.749871 6.664939 7.172445 8.557186 25 H 6.178606 4.788185 4.216263 5.329800 6.603433 26 H 7.102267 5.875781 4.670743 5.055171 6.435643 27 H 5.152788 4.147069 2.764426 2.766962 4.118903 28 H 3.993428 2.601641 2.154708 3.455961 4.591533 29 H 2.150231 1.087744 2.156455 3.398550 3.867853 30 H 1.086898 2.150347 3.422463 3.876423 3.400770 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 2.157811 2.488896 0.000000 9 H 3.399035 4.292742 2.455446 0.000000 10 C 4.288285 5.374757 4.675676 2.775547 0.000000 11 C 5.245375 6.315714 5.122258 2.795393 1.353486 12 C 6.668991 7.746478 6.556287 4.174398 2.514655 13 C 7.373788 8.459911 7.572883 5.296482 3.087984 14 C 8.835954 9.922015 8.993383 6.664260 4.549664 15 C 9.705725 10.788369 9.593549 7.172283 5.456657 16 C 11.075967 12.160326 10.982503 8.557159 6.809103 17 C 11.658040 12.743543 11.786159 9.414411 7.373781 18 C 10.963692 12.038711 11.321545 9.049615 6.745158 19 C 9.573566 10.647421 9.976051 7.748983 5.371646 20 H 9.152632 10.204297 9.773957 7.690327 5.122489 21 H 11.592958 12.652994 12.097126 9.893397 7.466564 22 H 12.743508 13.828828 12.863246 10.481848 8.459874 23 H 11.786139 12.863164 11.530867 9.082857 7.573350 24 H 9.414589 10.481936 9.082680 6.635496 5.297396 25 H 6.973461 8.046621 7.472943 5.385870 2.819374 26 H 7.348314 8.402894 6.946449 4.498296 3.418970 27 H 5.148151 6.163842 4.586555 2.141734 2.102201 28 H 4.814633 5.879245 5.554816 3.836829 1.089675 29 H 3.399386 4.298370 4.954850 4.305366 2.658350 30 H 2.157179 2.491004 4.301920 4.962283 4.620567 11 12 13 14 15 11 C 0.000000 12 C 1.455004 0.000000 13 C 2.514794 1.353464 0.000000 14 C 3.887870 2.523453 1.462852 0.000000 15 C 4.518831 3.065727 2.532627 1.410168 0.000000 16 C 5.906947 4.453017 3.798791 2.437377 1.390726 17 C 6.669264 5.245656 4.288433 2.826570 2.422022 18 C 6.271646 4.956875 3.762964 2.443240 2.789495 19 C 4.980943 3.754338 2.470526 1.408615 2.411763 20 H 5.010031 4.009976 2.658305 2.156484 3.398521 21 H 7.130911 5.886447 4.620564 3.422492 3.876372 22 H 7.746754 6.316011 5.374899 3.913100 3.405958 23 H 6.556096 5.121884 4.675750 3.417235 2.146166 24 H 4.173977 2.794409 2.775691 2.166698 1.086014 25 H 2.757256 2.102938 1.089614 2.154452 3.456095 26 H 2.148339 1.088611 2.102042 2.764179 2.765703 27 H 1.088608 2.148370 3.419103 4.670800 5.054365 28 H 2.102755 2.756643 2.818885 4.215758 5.330340 29 H 4.009335 5.009516 5.123280 6.474635 7.636252 30 H 5.885876 7.130469 7.467221 8.868463 9.959465 16 17 18 19 20 16 C 0.000000 17 C 1.398739 0.000000 18 C 2.412176 1.395450 0.000000 19 C 2.780046 2.416040 1.393067 0.000000 20 H 3.867823 3.399429 2.150281 1.087779 0.000000 21 H 3.400726 2.157162 1.086900 2.150329 2.470452 22 H 2.160723 1.086533 2.158878 3.402633 4.298416 23 H 1.087013 2.157828 3.398810 3.867045 4.954824 24 H 2.141124 3.399058 3.875357 3.402884 4.305372 25 H 4.591451 4.814273 3.992726 2.600827 2.320100 26 H 4.118203 5.148319 5.153397 4.147653 4.639791 27 H 6.435140 7.348662 7.103158 5.876682 6.007141 28 H 6.603591 6.972754 6.177035 4.786505 4.363911 29 H 8.883579 9.152702 8.225413 6.855236 6.224219 30 H 11.253208 11.593122 10.689356 9.313959 8.682912 21 22 23 24 25 21 H 0.000000 22 H 2.491024 0.000000 23 H 4.301907 2.488957 0.000000 24 H 4.962248 4.292761 2.455349 0.000000 25 H 4.653700 5.878856 5.554869 3.837388 0.000000 26 H 6.173101 6.164054 4.585357 2.138592 3.062831 27 H 8.019231 8.403271 6.945405 4.496337 3.809028 28 H 6.788035 8.045848 7.473569 5.387483 2.196431 29 H 8.682479 10.204217 9.774441 7.691567 4.366588 30 H 11.143816 12.653029 12.097370 9.894194 6.790238 26 27 28 29 30 26 H 0.000000 27 H 2.360331 0.000000 28 H 3.808347 3.062807 0.000000 29 H 6.005698 4.638801 2.321338 0.000000 30 H 8.017984 6.172209 4.654633 2.470470 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3486961 0.1527771 0.1437121 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.4118531225 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000188 -0.001356 -0.000007 Rot= 1.000000 0.000071 -0.000001 0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110962173 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004982 -0.000021187 -0.000004464 2 6 0.000010124 -0.000014412 -0.000016538 3 6 -0.000007800 0.000216610 0.000046910 4 6 0.000004518 -0.000002024 -0.000003615 5 6 0.000003402 -0.000012612 0.000008073 6 6 0.000005591 0.000006469 0.000004958 7 1 0.000001017 0.000000596 0.000000719 8 1 0.000012886 -0.000000534 0.000006061 9 1 0.000008235 0.000017677 -0.000009938 10 6 -0.000049686 0.000950527 -0.000095061 11 6 0.000066003 -0.003641976 -0.000025673 12 6 0.000110120 0.003631310 0.000043464 13 6 -0.000069254 -0.000948564 0.000076890 14 6 -0.000009784 -0.000213378 -0.000039151 15 6 -0.000000126 -0.000005786 0.000001742 16 6 0.000004510 0.000003938 -0.000001608 17 6 0.000002794 -0.000005832 -0.000008102 18 6 -0.000004085 0.000028687 0.000003865 19 6 0.000004640 0.000023660 0.000011030 20 1 -0.000014216 -0.000003490 0.000001836 21 1 -0.000011618 0.000002321 -0.000001441 22 1 -0.000000665 -0.000001014 -0.000000407 23 1 0.000012062 -0.000001467 -0.000004652 24 1 0.000008649 -0.000022232 0.000016558 25 1 -0.000014060 0.000077866 0.000093060 26 1 -0.000028150 -0.000623610 -0.000044337 27 1 -0.000025956 0.000625254 0.000029894 28 1 0.000006850 -0.000073929 -0.000085502 29 1 -0.000010390 0.000005069 -0.000007111 30 1 -0.000010628 0.000002063 0.000002540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641976 RMS 0.000569685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075060 RMS 0.000165128 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00214 0.01243 0.01709 0.01802 Eigenvalues --- 0.01947 0.02017 0.02044 0.02082 0.02136 Eigenvalues --- 0.02143 0.02155 0.02180 0.02211 0.02239 Eigenvalues --- 0.02367 0.02411 0.02477 0.02565 0.02581 Eigenvalues --- 0.02620 0.02672 0.02726 0.02767 0.02809 Eigenvalues --- 0.02863 0.11792 0.11944 0.12190 0.12518 Eigenvalues --- 0.13115 0.13523 0.14000 0.14232 0.14656 Eigenvalues --- 0.15455 0.15538 0.15803 0.15902 0.15985 Eigenvalues --- 0.17262 0.18760 0.20444 0.20664 0.21178 Eigenvalues --- 0.21979 0.22196 0.22297 0.22635 0.23166 Eigenvalues --- 0.23700 0.24794 0.32289 0.32986 0.33589 Eigenvalues --- 0.34828 0.34938 0.35074 0.35094 0.35119 Eigenvalues --- 0.35159 0.35188 0.35208 0.35214 0.35228 Eigenvalues --- 0.35325 0.35376 0.35433 0.35600 0.37281 Eigenvalues --- 0.38323 0.41835 0.42016 0.42353 0.42830 Eigenvalues --- 0.44742 0.45610 0.46599 0.47794 0.48582 Eigenvalues --- 0.48780 0.58570 0.592441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18881589D-04 EMin= 9.41844075D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07810026 RMS(Int)= 0.00167429 Iteration 2 RMS(Cart)= 0.00296625 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002393 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00000 0.00000 0.00001 0.00001 2.63248 R2 2.63708 -0.00002 0.00000 -0.00016 -0.00016 2.63692 R3 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R4 2.66186 0.00001 0.00000 0.00012 0.00012 2.66198 R5 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R6 2.66488 -0.00001 0.00000 0.00021 0.00021 2.66509 R7 2.76432 -0.00003 0.00000 -0.00020 -0.00020 2.76411 R8 2.62812 -0.00001 0.00000 -0.00023 -0.00023 2.62789 R9 2.05226 -0.00001 0.00000 -0.00004 -0.00004 2.05222 R10 2.64320 -0.00001 0.00000 0.00011 0.00011 2.64331 R11 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R12 2.05326 0.00000 0.00000 -0.00001 -0.00001 2.05325 R13 2.55772 0.00008 0.00000 0.00009 0.00009 2.55781 R14 2.05919 -0.00004 0.00000 -0.00004 -0.00004 2.05915 R15 2.74956 0.00013 0.00000 0.00006 0.00006 2.74962 R16 2.05717 -0.00002 0.00000 -0.00020 -0.00020 2.05697 R17 2.55768 0.00007 0.00000 0.00003 0.00003 2.55770 R18 2.05718 -0.00002 0.00000 -0.00022 -0.00022 2.05696 R19 2.76439 -0.00002 0.00000 -0.00022 -0.00022 2.76417 R20 2.05907 -0.00005 0.00000 -0.00015 -0.00015 2.05892 R21 2.66483 0.00000 0.00000 0.00013 0.00013 2.66496 R22 2.66190 0.00000 0.00000 0.00011 0.00011 2.66201 R23 2.62809 -0.00001 0.00000 -0.00016 -0.00016 2.62793 R24 2.05227 -0.00002 0.00000 -0.00013 -0.00013 2.05214 R25 2.64323 -0.00002 0.00000 0.00008 0.00008 2.64331 R26 2.05416 -0.00001 0.00000 -0.00004 -0.00004 2.05412 R27 2.63702 -0.00002 0.00000 -0.00018 -0.00018 2.63684 R28 2.05325 0.00000 0.00000 -0.00001 -0.00001 2.05324 R29 2.63252 -0.00001 0.00000 -0.00001 -0.00001 2.63251 R30 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R31 2.05561 -0.00001 0.00000 -0.00002 -0.00002 2.05558 A1 2.09595 0.00000 0.00000 0.00005 0.00005 2.09599 A2 2.08981 0.00000 0.00000 -0.00006 -0.00006 2.08976 A3 2.09743 0.00000 0.00000 0.00001 0.00001 2.09744 A4 2.11875 0.00001 0.00000 0.00027 0.00027 2.11902 A5 2.08848 0.00000 0.00000 -0.00020 -0.00020 2.08828 A6 2.07595 0.00000 0.00000 -0.00006 -0.00006 2.07589 A7 2.05352 -0.00002 0.00000 -0.00042 -0.00042 2.05310 A8 2.07184 0.00002 0.00000 -0.00044 -0.00044 2.07140 A9 2.15782 -0.00001 0.00000 0.00086 0.00086 2.15869 A10 2.11119 0.00001 0.00000 0.00016 0.00016 2.11135 A11 2.09257 0.00000 0.00000 0.00054 0.00053 2.09310 A12 2.07941 -0.00001 0.00000 -0.00067 -0.00067 2.07873 A13 2.10337 0.00001 0.00000 0.00018 0.00018 2.10355 A14 2.08628 0.00000 0.00000 -0.00010 -0.00010 2.08618 A15 2.09353 -0.00001 0.00000 -0.00007 -0.00007 2.09346 A16 2.08357 -0.00001 0.00000 -0.00021 -0.00021 2.08336 A17 2.10073 0.00000 0.00000 0.00014 0.00014 2.10087 A18 2.09888 0.00000 0.00000 0.00007 0.00007 2.09895 A19 2.22068 -0.00004 0.00000 0.00038 0.00037 2.22105 A20 1.99617 -0.00006 0.00000 -0.00134 -0.00135 1.99482 A21 2.06620 0.00010 0.00000 0.00108 0.00107 2.06728 A22 2.21790 0.00035 0.00000 0.00334 0.00321 2.22111 A23 2.06673 -0.00014 0.00000 -0.00064 -0.00076 2.06597 A24 1.99830 -0.00020 0.00000 -0.00208 -0.00220 1.99609 A25 2.21815 0.00034 0.00000 0.00291 0.00279 2.22095 A26 1.99825 -0.00020 0.00000 -0.00234 -0.00246 1.99579 A27 2.06650 -0.00012 0.00000 0.00006 -0.00005 2.06644 A28 2.22066 0.00000 0.00000 0.00145 0.00144 2.22210 A29 2.06661 0.00008 0.00000 0.00063 0.00062 2.06723 A30 1.99581 -0.00009 0.00000 -0.00195 -0.00196 1.99385 A31 2.15797 0.00004 0.00000 0.00154 0.00154 2.15950 A32 2.07178 -0.00002 0.00000 -0.00112 -0.00112 2.07066 A33 2.05343 -0.00002 0.00000 -0.00041 -0.00041 2.05302 A34 2.11125 0.00000 0.00000 0.00012 0.00011 2.11136 A35 2.09256 0.00001 0.00000 0.00067 0.00067 2.09322 A36 2.07937 -0.00001 0.00000 -0.00076 -0.00076 2.07860 A37 2.10342 0.00001 0.00000 0.00020 0.00020 2.10362 A38 2.08623 0.00000 0.00000 -0.00014 -0.00014 2.08609 A39 2.09352 -0.00001 0.00000 -0.00005 -0.00005 2.09347 A40 2.08348 0.00000 0.00000 -0.00018 -0.00018 2.08330 A41 2.09893 0.00000 0.00000 0.00007 0.00007 2.09900 A42 2.10077 0.00000 0.00000 0.00012 0.00011 2.10089 A43 2.09599 0.00000 0.00000 -0.00003 -0.00003 2.09596 A44 2.09744 0.00000 0.00000 0.00004 0.00004 2.09748 A45 2.08975 0.00000 0.00000 -0.00001 -0.00001 2.08974 A46 2.11878 0.00001 0.00000 0.00033 0.00033 2.11911 A47 2.07592 -0.00001 0.00000 -0.00025 -0.00025 2.07567 A48 2.08848 0.00000 0.00000 -0.00008 -0.00008 2.08841 D1 -0.00196 0.00001 0.00000 0.00104 0.00104 -0.00091 D2 -3.14019 0.00000 0.00000 -0.00068 -0.00068 -3.14088 D3 3.13987 0.00000 0.00000 0.00087 0.00087 3.14074 D4 0.00163 0.00000 0.00000 -0.00086 -0.00086 0.00077 D5 -0.00232 0.00000 0.00000 0.00096 0.00096 -0.00136 D6 -3.14033 0.00000 0.00000 -0.00067 -0.00067 -3.14101 D7 3.13904 0.00000 0.00000 0.00114 0.00114 3.14018 D8 0.00102 0.00000 0.00000 -0.00050 -0.00050 0.00053 D9 0.00681 0.00000 0.00000 -0.00314 -0.00314 0.00367 D10 -3.13631 -0.00002 0.00000 -0.00238 -0.00238 -3.13869 D11 -3.13812 0.00000 0.00000 -0.00142 -0.00142 -3.13954 D12 0.00195 -0.00001 0.00000 -0.00067 -0.00067 0.00129 D13 -0.00759 0.00000 0.00000 0.00332 0.00332 -0.00426 D14 3.12645 0.00001 0.00000 0.00697 0.00697 3.13342 D15 3.13561 0.00002 0.00000 0.00253 0.00253 3.13814 D16 -0.01354 0.00002 0.00000 0.00617 0.00617 -0.00736 D17 3.05267 0.00002 0.00000 0.04508 0.04507 3.09774 D18 -0.07103 0.00006 0.00000 0.03620 0.03620 -0.03483 D19 -0.09054 0.00000 0.00000 0.04588 0.04588 -0.04467 D20 3.06894 0.00004 0.00000 0.03700 0.03701 3.10595 D21 0.00356 0.00000 0.00000 -0.00143 -0.00143 0.00213 D22 3.14103 0.00000 0.00000 0.00058 0.00058 -3.14157 D23 -3.13054 0.00000 0.00000 -0.00505 -0.00505 -3.13559 D24 0.00694 0.00000 0.00000 -0.00304 -0.00304 0.00390 D25 0.00152 0.00000 0.00000 -0.00077 -0.00077 0.00075 D26 3.13954 0.00000 0.00000 0.00086 0.00086 3.14041 D27 -3.13593 0.00000 0.00000 -0.00279 -0.00279 -3.13872 D28 0.00209 0.00000 0.00000 -0.00115 -0.00115 0.00094 D29 3.10928 0.00062 0.00000 0.02500 0.02501 3.13429 D30 -0.00650 -0.00030 0.00000 -0.00566 -0.00567 -0.01217 D31 -0.05084 0.00058 0.00000 0.03417 0.03418 -0.01666 D32 3.11656 -0.00034 0.00000 0.00351 0.00350 3.12007 D33 -0.06283 -0.00108 0.00000 0.00000 0.00000 -0.06283 D34 3.05245 -0.00019 0.00000 0.02865 0.02865 3.08110 D35 3.05381 -0.00019 0.00000 0.02965 0.02965 3.08346 D36 -0.11408 0.00070 0.00000 0.05830 0.05829 -0.05579 D37 3.10821 0.00063 0.00000 0.02650 0.02650 3.13472 D38 -0.04966 0.00058 0.00000 0.03710 0.03711 -0.01255 D39 -0.00617 -0.00029 0.00000 -0.00312 -0.00313 -0.00930 D40 3.11915 -0.00034 0.00000 0.00748 0.00748 3.12662 D41 -0.07501 0.00000 0.00000 0.06550 0.06549 -0.00951 D42 3.06822 0.00002 0.00000 0.06367 0.06367 3.13189 D43 3.08230 0.00005 0.00000 0.05524 0.05525 3.13755 D44 -0.05765 0.00006 0.00000 0.05342 0.05342 -0.00423 D45 3.13694 0.00002 0.00000 0.00291 0.00291 3.13985 D46 -0.01119 0.00002 0.00000 0.00814 0.00814 -0.00305 D47 -0.00627 0.00000 0.00000 0.00472 0.00472 -0.00155 D48 3.12878 0.00001 0.00000 0.00994 0.00995 3.13873 D49 -3.13779 -0.00002 0.00000 -0.00302 -0.00302 -3.14081 D50 0.00116 -0.00002 0.00000 -0.00092 -0.00092 0.00024 D51 0.00534 -0.00001 0.00000 -0.00474 -0.00474 0.00060 D52 -3.13890 0.00000 0.00000 -0.00264 -0.00263 -3.14153 D53 0.00320 0.00000 0.00000 -0.00184 -0.00184 0.00135 D54 3.14103 0.00000 0.00000 0.00074 0.00074 -3.14141 D55 -3.13190 0.00000 0.00000 -0.00703 -0.00703 -3.13893 D56 0.00593 0.00000 0.00000 -0.00445 -0.00444 0.00149 D57 0.00103 0.00000 0.00000 -0.00120 -0.00120 -0.00017 D58 3.13967 0.00000 0.00000 0.00125 0.00125 3.14092 D59 -3.13679 0.00000 0.00000 -0.00379 -0.00379 -3.14058 D60 0.00184 0.00000 0.00000 -0.00134 -0.00134 0.00050 D61 -0.00197 0.00000 0.00000 0.00120 0.00120 -0.00078 D62 3.13959 0.00000 0.00000 0.00183 0.00183 3.14143 D63 -3.14060 0.00000 0.00000 -0.00126 -0.00126 3.14133 D64 0.00096 0.00000 0.00000 -0.00062 -0.00062 0.00034 D65 -0.00130 0.00001 0.00000 0.00184 0.00184 0.00055 D66 -3.14022 0.00000 0.00000 -0.00027 -0.00027 -3.14050 D67 3.14032 0.00000 0.00000 0.00121 0.00121 3.14154 D68 0.00140 0.00000 0.00000 -0.00091 -0.00091 0.00049 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.305778 0.001800 NO RMS Displacement 0.079032 0.001200 NO Predicted change in Energy=-6.127846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775809 0.073382 0.130442 2 6 0 2.645547 0.081047 1.517367 3 6 0 1.382410 0.007292 2.136530 4 6 0 0.248890 -0.079535 1.301933 5 6 0 0.378482 -0.086486 -0.082618 6 6 0 1.641736 -0.009693 -0.678328 7 1 0 1.738100 -0.016566 -1.760557 8 1 0 -0.511073 -0.154222 -0.703627 9 1 0 -0.742623 -0.145853 1.739974 10 6 0 1.314723 0.023551 3.597579 11 6 0 0.200891 0.009000 4.366488 12 6 0 0.133636 0.016712 5.819951 13 6 0 1.170861 -0.027723 6.688337 14 6 0 1.105315 -0.012057 8.149520 15 6 0 -0.099363 0.065461 8.878567 16 6 0 -0.094986 0.074324 10.269172 17 6 0 1.110026 0.007849 10.976357 18 6 0 2.312815 -0.067948 10.273098 19 6 0 2.307940 -0.077933 8.880080 20 1 0 3.249639 -0.138244 8.338966 21 1 0 3.256829 -0.119988 10.809241 22 1 0 1.108472 0.015700 12.062855 23 1 0 -1.037430 0.134585 10.807429 24 1 0 -1.048135 0.120535 8.353133 25 1 0 2.181865 -0.087061 6.286549 26 1 0 -0.876787 0.061672 6.222250 27 1 0 -0.768746 -0.006111 3.872108 28 1 0 2.285607 0.059304 4.090986 29 1 0 3.534357 0.146712 2.140949 30 1 0 3.763869 0.132293 -0.318533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393050 0.000000 3 C 2.443423 1.408658 0.000000 4 C 2.789461 2.411673 1.410305 0.000000 5 C 2.412080 2.779857 2.437475 1.390620 0.000000 6 C 1.395397 2.415978 2.826830 2.422051 1.398778 7 H 2.158890 3.402612 3.913358 3.405958 2.160770 8 H 3.398686 3.866835 3.417288 2.146018 1.086990 9 H 3.875309 3.403047 2.167135 1.085990 2.140617 10 C 3.762751 2.470158 1.462706 2.533105 3.799014 11 C 4.957664 3.754867 2.523629 3.066210 4.453673 12 C 6.273340 4.982576 3.889359 4.520513 5.908546 13 C 6.752190 5.378240 4.556855 5.464986 6.817416 14 C 8.191670 6.809290 6.019402 6.901266 8.264498 15 C 9.208494 7.856338 6.903195 7.586020 8.975203 16 C 10.537329 9.170859 8.266018 8.975149 10.363860 17 C 10.973286 9.583093 8.844022 9.713068 11.083546 18 C 10.154201 8.763318 8.189936 9.205527 10.534840 19 C 8.763445 7.372164 6.807300 7.852898 9.168034 20 H 8.224912 6.851805 6.479038 7.650346 8.897714 21 H 10.691376 9.314129 8.873869 9.971873 11.265816 22 H 12.048478 10.657120 9.930108 10.795620 12.167821 23 H 11.337662 9.993619 9.003128 9.594526 10.983934 24 H 9.068485 7.769977 6.675817 7.172289 8.558037 25 H 6.186773 4.794617 4.227373 5.346293 6.619553 26 H 7.102937 5.877341 4.669051 5.049417 6.430320 27 H 5.154634 4.148469 2.764034 2.765280 4.118549 28 H 3.990790 2.598758 2.153687 3.456344 4.591008 29 H 2.150096 1.087727 2.156463 3.398445 3.867581 30 H 1.086882 2.150302 3.422617 3.876320 3.400642 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157803 2.488941 0.000000 9 H 3.398808 4.292367 2.454562 0.000000 10 C 4.288522 5.374986 4.676057 2.777060 0.000000 11 C 5.246576 6.316989 5.122461 2.795134 1.353535 12 C 6.671034 7.748516 6.557587 4.176178 2.516734 13 C 7.381721 8.467921 7.581955 5.306757 3.094529 14 C 8.844131 9.930259 9.000618 6.671960 4.556894 15 C 9.714490 10.796942 9.593551 7.170631 5.467196 16 C 11.084720 12.168929 10.983063 8.556584 6.819092 17 C 11.666821 12.752413 11.793060 9.421608 7.381634 18 C 10.972123 12.047480 11.334473 9.063993 6.750342 19 C 9.581840 10.656061 9.990000 7.764770 5.376021 20 H 9.160430 10.212733 9.793452 7.712646 5.123557 21 H 11.601075 12.661637 12.113810 9.912007 7.469970 22 H 12.752364 13.837781 12.869922 10.488781 8.467793 23 H 11.794972 12.871700 11.526702 9.076579 7.584648 24 H 9.424418 10.491360 9.076830 6.625569 5.311102 25 H 6.986218 8.059640 7.491261 5.406239 2.827495 26 H 7.346158 8.400533 6.938886 4.489083 3.419513 27 H 5.149457 6.165330 4.585377 2.136868 2.101688 28 H 4.813075 5.877591 5.554757 3.839208 1.089653 29 H 3.399235 4.298249 4.954561 4.305686 2.657764 30 H 2.157095 2.491050 4.301804 4.962185 4.620181 11 12 13 14 15 11 C 0.000000 12 C 1.455038 0.000000 13 C 2.516579 1.353478 0.000000 14 C 3.889698 2.524258 1.462736 0.000000 15 C 4.522410 3.067865 2.533626 1.410237 0.000000 16 C 5.910455 4.455463 3.799363 2.437439 1.390640 17 C 6.672098 5.248042 4.288599 2.826911 2.422120 18 C 6.273291 4.958478 3.762471 2.443515 2.789465 19 C 4.981939 3.755122 2.469657 1.408675 2.411570 20 H 5.009703 4.009853 2.656711 2.156372 3.398306 21 H 7.131932 5.887787 4.619700 3.422686 3.876328 22 H 7.749698 6.318557 5.375056 3.913435 3.406029 23 H 6.560101 5.124473 4.676516 3.417212 2.145986 24 H 4.179216 2.797209 2.778033 2.167115 1.085948 25 H 2.760456 2.103265 1.089534 2.152962 3.456273 26 H 2.146629 1.088495 2.101925 2.765598 2.767747 27 H 1.088502 2.146837 3.419604 4.669946 5.051518 28 H 2.103443 2.760817 2.827802 4.227278 5.348743 29 H 4.010484 5.011672 5.127892 6.482929 7.655457 30 H 5.887227 7.132526 7.472986 8.876748 9.975754 16 17 18 19 20 16 C 0.000000 17 C 1.398780 0.000000 18 C 2.412004 1.395356 0.000000 19 C 2.779714 2.415933 1.393062 0.000000 20 H 3.867479 3.399282 2.150220 1.087768 0.000000 21 H 3.400602 2.157088 1.086885 2.150307 2.470353 22 H 2.160798 1.086528 2.158859 3.402580 4.298331 23 H 1.086992 2.157815 3.398627 3.866695 4.954463 24 H 2.140522 3.398774 3.875278 3.402984 4.305582 25 H 4.590357 4.811668 3.988745 2.596610 2.314126 26 H 4.121765 5.152849 5.157492 4.150425 4.641965 27 H 6.432951 7.348492 7.104401 5.878005 6.009801 28 H 6.620984 6.985197 6.183481 4.791112 4.360472 29 H 8.901987 9.163029 8.226183 6.853499 6.211093 30 H 11.269144 11.603142 10.692441 9.315493 8.676976 21 22 23 24 25 21 H 0.000000 22 H 2.491063 0.000000 23 H 4.301798 2.489001 0.000000 24 H 4.962160 4.292317 2.454359 0.000000 25 H 4.648804 5.876091 5.554398 3.840152 0.000000 26 H 6.177399 6.168957 4.588571 2.138571 3.062941 27 H 8.021349 8.403141 6.941949 4.491513 3.813422 28 H 6.790462 8.058427 7.493920 5.411421 2.202880 29 H 8.676833 10.215004 9.798431 7.719530 4.366907 30 H 11.142176 12.663471 12.117735 9.917324 6.795436 26 27 28 29 30 26 H 0.000000 27 H 2.353601 0.000000 28 H 3.813532 3.062884 0.000000 29 H 6.010194 4.640793 2.317253 0.000000 30 H 8.020132 6.174563 4.651284 2.470210 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3542952 0.1526115 0.1433817 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1822222696 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000511 -0.004278 0.000009 Rot= 1.000000 0.000207 0.000015 -0.000057 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111020450 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003043 -0.000003710 -0.000012365 2 6 0.000005435 0.000003902 -0.000009435 3 6 -0.000028777 -0.000010510 -0.000064918 4 6 0.000007088 0.000011912 0.000053890 5 6 0.000017663 -0.000007895 -0.000026098 6 6 -0.000014442 0.000002256 0.000006033 7 1 0.000000464 0.000003140 -0.000000476 8 1 -0.000003884 -0.000007841 -0.000004091 9 1 0.000021864 0.000005729 0.000030322 10 6 0.000041987 0.000183611 0.000075398 11 6 0.000000465 -0.000317746 -0.000021027 12 6 -0.000016461 0.000323318 0.000027665 13 6 0.000035397 -0.000178512 -0.000072063 14 6 0.000000784 0.000005973 0.000042271 15 6 -0.000009653 0.000017642 -0.000047165 16 6 0.000028279 0.000015791 0.000037587 17 6 -0.000039698 0.000001386 0.000002717 18 6 0.000019312 -0.000013868 -0.000021247 19 6 -0.000003804 -0.000013547 0.000017834 20 1 0.000000370 0.000008425 -0.000000345 21 1 -0.000001789 0.000005956 0.000001751 22 1 -0.000002529 0.000000514 0.000000914 23 1 0.000000104 -0.000002400 0.000005599 24 1 -0.000017682 -0.000019900 -0.000040362 25 1 -0.000001709 0.000021444 -0.000057199 26 1 0.000000034 0.000010232 0.000058932 27 1 -0.000036727 -0.000035464 -0.000038099 28 1 -0.000008393 -0.000020251 0.000043695 29 1 0.000008581 0.000007909 0.000005938 30 1 0.000000767 0.000002503 0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323318 RMS 0.000060031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156778 RMS 0.000039911 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.83D-05 DEPred=-6.13D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.1345D+00 5.2570D-01 Trust test= 9.51D-01 RLast= 1.75D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00213 0.01213 0.01708 0.01802 Eigenvalues --- 0.01946 0.02017 0.02044 0.02082 0.02136 Eigenvalues --- 0.02142 0.02154 0.02180 0.02210 0.02239 Eigenvalues --- 0.02367 0.02412 0.02477 0.02565 0.02581 Eigenvalues --- 0.02620 0.02677 0.02725 0.02768 0.02808 Eigenvalues --- 0.02862 0.11810 0.11945 0.12191 0.12520 Eigenvalues --- 0.13116 0.13528 0.14004 0.14253 0.14664 Eigenvalues --- 0.15457 0.15545 0.15803 0.15903 0.15985 Eigenvalues --- 0.17263 0.18775 0.20527 0.20673 0.21264 Eigenvalues --- 0.21996 0.22197 0.22294 0.22663 0.23172 Eigenvalues --- 0.23691 0.24795 0.32315 0.32982 0.33592 Eigenvalues --- 0.34828 0.34939 0.35075 0.35095 0.35120 Eigenvalues --- 0.35160 0.35188 0.35208 0.35214 0.35228 Eigenvalues --- 0.35325 0.35384 0.35436 0.35619 0.37294 Eigenvalues --- 0.38330 0.41835 0.42014 0.42352 0.42830 Eigenvalues --- 0.44742 0.45610 0.46599 0.47794 0.48583 Eigenvalues --- 0.48781 0.58587 0.592721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10668742D-06 EMin= 1.02306261D-03 Quartic linear search produced a step of -0.04007. Iteration 1 RMS(Cart)= 0.00678198 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00001 0.00000 0.00002 0.00002 2.63250 R2 2.63692 0.00001 0.00001 0.00001 0.00002 2.63694 R3 2.05391 0.00000 0.00000 -0.00001 0.00000 2.05390 R4 2.66198 0.00001 0.00000 0.00000 -0.00001 2.66197 R5 2.05551 0.00001 0.00000 0.00003 0.00003 2.05553 R6 2.66509 -0.00007 -0.00001 -0.00012 -0.00013 2.66496 R7 2.76411 0.00002 0.00001 0.00009 0.00010 2.76421 R8 2.62789 0.00002 0.00001 0.00003 0.00004 2.62793 R9 2.05222 -0.00001 0.00000 -0.00005 -0.00005 2.05218 R10 2.64331 -0.00001 0.00000 -0.00003 -0.00004 2.64327 R11 2.05411 0.00001 0.00000 0.00002 0.00002 2.05413 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55781 -0.00002 0.00000 0.00003 0.00002 2.55783 R14 2.05915 0.00001 0.00000 0.00000 0.00000 2.05914 R15 2.74962 -0.00004 0.00000 -0.00002 -0.00002 2.74960 R16 2.05697 0.00005 0.00001 0.00010 0.00011 2.05708 R17 2.55770 -0.00007 0.00000 -0.00005 -0.00005 2.55765 R18 2.05696 0.00002 0.00001 0.00002 0.00003 2.05698 R19 2.76417 0.00000 0.00001 0.00012 0.00013 2.76430 R20 2.05892 0.00002 0.00001 0.00001 0.00001 2.05893 R21 2.66496 -0.00002 -0.00001 -0.00004 -0.00005 2.66492 R22 2.66201 0.00000 0.00000 -0.00005 -0.00005 2.66196 R23 2.62793 0.00003 0.00001 0.00010 0.00011 2.62804 R24 2.05214 0.00003 0.00001 0.00007 0.00008 2.05222 R25 2.64331 -0.00002 0.00000 -0.00007 -0.00007 2.64324 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63684 0.00003 0.00001 0.00009 0.00010 2.63694 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05558 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09599 0.00000 0.00000 0.00002 0.00002 2.09601 A2 2.08976 0.00000 0.00000 -0.00002 -0.00002 2.08974 A3 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A4 2.11902 -0.00002 -0.00001 -0.00008 -0.00010 2.11892 A5 2.08828 0.00001 0.00001 0.00005 0.00006 2.08834 A6 2.07589 0.00001 0.00000 0.00003 0.00004 2.07593 A7 2.05310 0.00002 0.00002 0.00007 0.00009 2.05318 A8 2.07140 0.00009 0.00002 0.00034 0.00035 2.07175 A9 2.15869 -0.00011 -0.00003 -0.00041 -0.00044 2.15825 A10 2.11135 0.00001 -0.00001 0.00003 0.00002 2.11137 A11 2.09310 -0.00004 -0.00002 -0.00023 -0.00025 2.09285 A12 2.07873 0.00003 0.00003 0.00020 0.00023 2.07896 A13 2.10355 -0.00001 -0.00001 -0.00006 -0.00006 2.10349 A14 2.08618 0.00001 0.00000 0.00002 0.00003 2.08620 A15 2.09346 0.00000 0.00000 0.00003 0.00004 2.09349 A16 2.08336 0.00000 0.00001 0.00003 0.00003 2.08339 A17 2.10087 0.00000 -0.00001 -0.00002 -0.00003 2.10085 A18 2.09895 0.00000 0.00000 0.00000 -0.00001 2.09895 A19 2.22105 -0.00009 -0.00001 -0.00034 -0.00035 2.22070 A20 1.99482 0.00009 0.00005 0.00043 0.00048 1.99530 A21 2.06728 0.00000 -0.00004 -0.00009 -0.00013 2.06715 A22 2.22111 -0.00013 -0.00013 -0.00055 -0.00068 2.22044 A23 2.06597 0.00005 0.00003 0.00019 0.00023 2.06620 A24 1.99609 0.00008 0.00009 0.00036 0.00045 1.99655 A25 2.22095 -0.00012 -0.00011 -0.00033 -0.00044 2.22051 A26 1.99579 0.00012 0.00010 0.00061 0.00071 1.99650 A27 2.06644 0.00000 0.00000 -0.00028 -0.00027 2.06617 A28 2.22210 -0.00014 -0.00006 -0.00095 -0.00101 2.22109 A29 2.06723 0.00002 -0.00002 0.00017 0.00015 2.06737 A30 1.99385 0.00013 0.00008 0.00078 0.00086 1.99471 A31 2.15950 -0.00012 -0.00006 -0.00067 -0.00073 2.15877 A32 2.07066 0.00009 0.00004 0.00051 0.00055 2.07122 A33 2.05302 0.00003 0.00002 0.00016 0.00018 2.05320 A34 2.11136 -0.00001 0.00000 -0.00007 -0.00007 2.11128 A35 2.09322 -0.00002 -0.00003 -0.00020 -0.00023 2.09300 A36 2.07860 0.00004 0.00003 0.00027 0.00030 2.07891 A37 2.10362 0.00000 -0.00001 -0.00005 -0.00005 2.10357 A38 2.08609 0.00001 0.00001 0.00006 0.00006 2.08616 A39 2.09347 0.00000 0.00000 -0.00001 -0.00001 2.09346 A40 2.08330 0.00000 0.00001 0.00005 0.00006 2.08335 A41 2.09900 0.00000 0.00000 0.00000 -0.00001 2.09899 A42 2.10089 0.00000 0.00000 -0.00004 -0.00005 2.10084 A43 2.09596 0.00000 0.00000 0.00002 0.00002 2.09599 A44 2.09748 0.00000 0.00000 -0.00004 -0.00004 2.09744 A45 2.08974 0.00000 0.00000 0.00002 0.00002 2.08976 A46 2.11911 -0.00002 -0.00001 -0.00012 -0.00013 2.11898 A47 2.07567 0.00001 0.00001 0.00005 0.00006 2.07572 A48 2.08841 0.00001 0.00000 0.00007 0.00007 2.08848 D1 -0.00091 0.00000 -0.00004 0.00000 -0.00004 -0.00095 D2 -3.14088 0.00000 0.00003 0.00004 0.00007 -3.14081 D3 3.14074 0.00000 -0.00003 -0.00003 -0.00007 3.14067 D4 0.00077 0.00000 0.00003 0.00000 0.00004 0.00081 D5 -0.00136 0.00000 -0.00004 0.00001 -0.00003 -0.00139 D6 -3.14101 0.00000 0.00003 -0.00001 0.00001 -3.14100 D7 3.14018 0.00000 -0.00005 0.00004 0.00000 3.14018 D8 0.00053 0.00000 0.00002 0.00002 0.00004 0.00057 D9 0.00367 0.00000 0.00013 -0.00012 0.00000 0.00367 D10 -3.13869 0.00000 0.00010 -0.00008 0.00001 -3.13868 D11 -3.13954 0.00000 0.00006 -0.00016 -0.00010 -3.13964 D12 0.00129 0.00000 0.00003 -0.00012 -0.00009 0.00119 D13 -0.00426 0.00001 -0.00013 0.00023 0.00010 -0.00417 D14 3.13342 0.00000 -0.00028 0.00017 -0.00011 3.13331 D15 3.13814 0.00000 -0.00010 0.00019 0.00009 3.13823 D16 -0.00736 0.00000 -0.00025 0.00013 -0.00012 -0.00748 D17 3.09774 0.00001 -0.00181 0.00062 -0.00119 3.09656 D18 -0.03483 0.00000 -0.00145 0.00031 -0.00114 -0.03597 D19 -0.04467 0.00001 -0.00184 0.00066 -0.00118 -0.04585 D20 3.10595 0.00000 -0.00148 0.00035 -0.00113 3.10482 D21 0.00213 -0.00001 0.00006 -0.00023 -0.00017 0.00196 D22 -3.14157 0.00000 -0.00002 -0.00021 -0.00023 3.14138 D23 -3.13559 0.00000 0.00020 -0.00016 0.00004 -3.13555 D24 0.00390 0.00000 0.00012 -0.00014 -0.00002 0.00387 D25 0.00075 0.00000 0.00003 0.00010 0.00013 0.00089 D26 3.14041 0.00000 -0.00003 0.00012 0.00009 3.14050 D27 -3.13872 0.00000 0.00011 0.00008 0.00019 -3.13852 D28 0.00094 0.00000 0.00005 0.00010 0.00015 0.00108 D29 3.13429 0.00004 -0.00100 0.00068 -0.00032 3.13396 D30 -0.01217 -0.00003 0.00023 -0.00003 0.00020 -0.01197 D31 -0.01666 0.00005 -0.00137 0.00100 -0.00037 -0.01703 D32 3.12007 -0.00002 -0.00014 0.00030 0.00016 3.12022 D33 -0.06283 -0.00016 0.00000 0.00000 0.00000 -0.06283 D34 3.08110 -0.00009 -0.00115 0.00106 -0.00009 3.08101 D35 3.08346 -0.00009 -0.00119 0.00068 -0.00051 3.08296 D36 -0.05579 -0.00002 -0.00234 0.00174 -0.00059 -0.05639 D37 3.13472 0.00003 -0.00106 0.00035 -0.00071 3.13400 D38 -0.01255 0.00004 -0.00149 0.00007 -0.00141 -0.01396 D39 -0.00930 -0.00004 0.00013 -0.00075 -0.00062 -0.00992 D40 3.12662 -0.00003 -0.00030 -0.00102 -0.00132 3.12530 D41 -0.00951 -0.00001 -0.00262 -0.00710 -0.00973 -0.01924 D42 3.13189 -0.00001 -0.00255 -0.00691 -0.00946 3.12243 D43 3.13755 -0.00002 -0.00221 -0.00684 -0.00905 3.12850 D44 -0.00423 -0.00002 -0.00214 -0.00664 -0.00879 -0.01302 D45 3.13985 0.00001 -0.00012 0.00001 -0.00011 3.13975 D46 -0.00305 0.00001 -0.00033 -0.00025 -0.00057 -0.00363 D47 -0.00155 0.00001 -0.00019 -0.00018 -0.00037 -0.00192 D48 3.13873 0.00001 -0.00040 -0.00044 -0.00084 3.13789 D49 -3.14081 0.00000 0.00012 0.00026 0.00038 -3.14043 D50 0.00024 0.00000 0.00004 0.00013 0.00017 0.00040 D51 0.00060 0.00000 0.00019 0.00044 0.00063 0.00124 D52 -3.14153 0.00000 0.00011 0.00031 0.00042 -3.14112 D53 0.00135 -0.00001 0.00007 -0.00014 -0.00007 0.00129 D54 -3.14141 0.00000 -0.00003 -0.00018 -0.00021 3.14157 D55 -3.13893 -0.00001 0.00028 0.00011 0.00040 -3.13854 D56 0.00149 0.00000 0.00018 0.00008 0.00026 0.00174 D57 -0.00017 0.00000 0.00005 0.00021 0.00026 0.00010 D58 3.14092 0.00000 -0.00005 0.00001 -0.00004 3.14088 D59 -3.14058 0.00000 0.00015 0.00025 0.00040 -3.14018 D60 0.00050 0.00000 0.00005 0.00005 0.00010 0.00061 D61 -0.00078 0.00000 -0.00005 0.00004 -0.00001 -0.00078 D62 3.14143 0.00000 -0.00007 -0.00021 -0.00028 3.14115 D63 3.14133 0.00000 0.00005 0.00024 0.00029 -3.14157 D64 0.00034 0.00000 0.00002 -0.00001 0.00002 0.00036 D65 0.00055 0.00000 -0.00007 -0.00038 -0.00045 0.00010 D66 -3.14050 -0.00001 0.00001 -0.00024 -0.00023 -3.14073 D67 3.14154 0.00000 -0.00005 -0.00013 -0.00018 3.14136 D68 0.00049 0.00000 0.00004 0.00000 0.00004 0.00053 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.029077 0.001800 NO RMS Displacement 0.006782 0.001200 NO Predicted change in Energy=-6.823676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774842 0.080034 0.130324 2 6 0 2.645266 0.087448 1.517325 3 6 0 1.382764 0.007796 2.137046 4 6 0 0.249300 -0.084693 1.303092 5 6 0 0.378200 -0.091519 -0.081547 6 6 0 1.640770 -0.008743 -0.677861 7 1 0 1.736656 -0.015455 -1.760133 8 1 0 -0.511324 -0.163906 -0.702092 9 1 0 -0.741519 -0.155739 1.741896 10 6 0 1.315102 0.024095 3.598148 11 6 0 0.201093 0.005645 4.366739 12 6 0 0.134375 0.013030 5.820216 13 6 0 1.172442 -0.027911 6.687727 14 6 0 1.106608 -0.011696 8.148960 15 6 0 -0.098230 0.074004 8.876780 16 6 0 -0.095088 0.082872 10.267448 17 6 0 1.108786 0.008167 10.975672 18 6 0 2.311749 -0.075564 10.273511 19 6 0 2.308162 -0.085245 8.880498 20 1 0 3.249936 -0.151546 8.340215 21 1 0 3.254877 -0.133782 10.810576 22 1 0 1.106326 0.016088 12.062171 23 1 0 -1.037558 0.149725 10.804887 24 1 0 -1.045963 0.135922 8.350152 25 1 0 2.183310 -0.085091 6.285264 26 1 0 -0.875763 0.054564 6.223633 27 1 0 -0.768497 -0.013271 3.872272 28 1 0 2.285637 0.063505 4.091959 29 1 0 3.534044 0.157642 2.140486 30 1 0 3.762375 0.143626 -0.319165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393061 0.000000 3 C 2.443365 1.408655 0.000000 4 C 2.789423 2.411675 1.410238 0.000000 5 C 2.412097 2.779929 2.437450 1.390642 0.000000 6 C 1.395408 2.416010 2.826754 2.422010 1.398759 7 H 2.158883 3.402631 3.913283 3.405932 2.160750 8 H 3.398721 3.866917 3.417272 2.146063 1.087000 9 H 3.875248 3.402923 2.166902 1.085965 2.140756 10 C 3.762948 2.470461 1.462759 2.532795 3.798856 11 C 4.957513 3.754975 2.523467 3.065358 4.452870 12 C 6.273072 4.982467 3.888990 4.519642 5.907722 13 C 6.751213 5.377320 4.555679 5.463488 6.816005 14 C 8.190845 6.808515 6.018285 6.899725 8.263062 15 C 9.206252 7.854205 6.900851 7.583318 8.972514 16 C 10.535549 9.169199 8.263965 8.972533 10.361279 17 C 10.972807 9.582661 8.842872 9.711135 11.081777 18 C 10.154945 8.764052 8.189752 9.204466 10.534044 19 C 8.764169 7.372908 6.807288 7.852132 9.167499 20 H 8.226887 6.853800 6.480049 7.650450 8.898120 21 H 10.693173 9.315851 8.874401 9.971367 11.265673 22 H 12.048112 10.656791 9.928978 10.793629 12.166003 23 H 11.335147 9.991290 9.000532 9.591405 10.980756 24 H 9.064616 7.766277 6.672168 7.168503 8.554152 25 H 6.185505 4.793372 4.225780 5.344383 6.617759 26 H 7.103238 5.877760 4.669404 5.049444 6.430323 27 H 5.154235 4.148457 2.763942 2.764362 4.117489 28 H 3.991760 2.599740 2.154059 3.456357 4.591350 29 H 2.150154 1.087742 2.156496 3.398455 3.867669 30 H 1.086879 2.150299 3.422568 3.876280 3.400647 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157816 2.488956 0.000000 9 H 3.398843 4.292463 2.454818 0.000000 10 C 4.288519 5.374984 4.675814 2.776275 0.000000 11 C 5.246034 6.316404 5.121458 2.793629 1.353546 12 C 6.670435 7.747891 6.556579 4.174730 2.516311 13 C 7.380487 8.466690 7.580434 5.304793 3.093308 14 C 8.842969 9.929104 8.998999 6.669842 4.555726 15 C 9.711959 10.794385 9.590727 7.167509 5.464792 16 C 11.082481 12.166662 10.980207 8.553352 6.817011 17 C 11.665682 12.751295 11.790867 9.418764 7.380426 18 C 10.972111 12.047528 11.333199 9.061861 6.750089 19 C 9.581935 10.656196 9.989079 7.763064 5.375997 20 H 9.161632 10.213989 9.793393 7.711650 5.124611 21 H 11.601947 12.662612 12.113080 9.910228 7.470393 22 H 12.751261 13.836705 12.867618 10.485806 8.466601 23 H 11.792034 12.868694 11.523274 9.072968 7.582076 24 H 9.420430 10.487314 9.072974 6.621692 5.307417 25 H 6.984647 8.058087 7.489352 5.403870 2.826004 26 H 7.346263 8.400605 6.938747 4.488677 3.419648 27 H 5.148621 6.164397 4.584063 2.135305 2.101886 28 H 4.813757 5.878316 5.554964 3.838559 1.089652 29 H 3.399301 4.298301 4.954658 4.305522 2.658255 30 H 2.157101 2.491031 4.301826 4.962122 4.620474 11 12 13 14 15 11 C 0.000000 12 C 1.455026 0.000000 13 C 2.516273 1.353452 0.000000 14 C 3.889146 2.523667 1.462805 0.000000 15 C 4.520480 3.066009 2.533170 1.410213 0.000000 16 C 5.908642 4.453695 3.799119 2.437418 1.390699 17 C 6.670975 5.246735 4.288570 2.826783 2.422100 18 C 6.273071 4.957887 3.762730 2.443391 2.789484 19 C 4.982170 3.755041 2.470099 1.408647 2.411658 20 H 5.010855 4.010511 2.657440 2.156384 3.398381 21 H 7.132186 5.887511 4.620133 3.422596 3.876347 22 H 7.748498 6.317175 5.375031 3.913310 3.406027 23 H 6.557802 5.122408 4.676180 3.417229 2.146082 24 H 4.176087 2.794438 2.777017 2.166987 1.085988 25 H 2.760101 2.103338 1.089541 2.153610 3.456398 26 H 2.147107 1.088509 2.101744 2.764248 2.764801 27 H 1.088559 2.147174 3.419685 4.669698 5.049949 28 H 2.103373 2.759954 2.825875 4.225520 5.345788 29 H 4.010969 5.011893 5.127280 6.482506 7.653631 30 H 5.887230 7.132422 7.472196 8.876169 9.973692 16 17 18 19 20 16 C 0.000000 17 C 1.398740 0.000000 18 C 2.412053 1.395407 0.000000 19 C 2.779838 2.415985 1.393052 0.000000 20 H 3.867604 3.399363 2.150256 1.087769 0.000000 21 H 3.400616 2.157108 1.086885 2.150309 2.470430 22 H 2.160760 1.086530 2.158877 3.402605 4.298386 23 H 1.086997 2.157777 3.398672 3.866824 4.954592 24 H 2.140794 3.398915 3.875341 3.402989 4.305519 25 H 4.590979 4.812819 3.990326 2.598235 2.316232 26 H 4.118579 5.149997 5.155451 4.149199 4.641530 27 H 6.431251 7.347309 7.104059 5.878208 6.010777 28 H 6.618526 6.983806 6.183171 4.790902 4.361628 29 H 8.900769 9.163228 8.227666 6.854892 6.213933 30 H 11.267656 11.603157 10.693790 9.316701 8.679550 21 22 23 24 25 21 H 0.000000 22 H 2.491029 0.000000 23 H 4.301792 2.488948 0.000000 24 H 4.962223 4.292527 2.454788 0.000000 25 H 4.650707 5.877311 5.554829 3.839377 0.000000 26 H 6.175574 6.165929 4.585097 2.134870 3.062879 27 H 8.021355 8.401801 6.939749 4.488948 3.813247 28 H 6.791036 8.057127 7.490959 5.407127 2.200713 29 H 8.679478 10.215366 9.796502 7.716016 4.366073 30 H 11.144759 12.663663 12.115442 9.913488 6.794428 26 27 28 29 30 26 H 0.000000 27 H 2.354784 0.000000 28 H 3.812948 3.062988 0.000000 29 H 6.010750 4.641137 2.318540 0.000000 30 H 8.020503 6.174267 4.652439 2.470266 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3545877 0.1526454 0.1434234 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2348142483 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000007 0.000434 -0.000005 Rot= 1.000000 -0.000010 -0.000007 0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111020950 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002056 0.000002103 -0.000001018 2 6 0.000002066 0.000002767 0.000007330 3 6 -0.000000715 -0.000001833 -0.000006485 4 6 0.000006192 -0.000002712 -0.000000010 5 6 -0.000002988 -0.000002777 -0.000002227 6 6 -0.000000889 -0.000001914 -0.000000711 7 1 0.000000981 0.000000476 -0.000000667 8 1 0.000001993 -0.000000866 -0.000000968 9 1 -0.000002306 0.000000555 0.000000660 10 6 -0.000012870 0.000192467 0.000006943 11 6 0.000010923 -0.000369389 -0.000000124 12 6 0.000015185 0.000377211 -0.000020960 13 6 -0.000016100 -0.000184435 0.000018054 14 6 -0.000002654 -0.000004425 -0.000021848 15 6 0.000000250 -0.000007145 0.000028602 16 6 -0.000005838 -0.000006799 -0.000023392 17 6 0.000013890 0.000000065 0.000001577 18 6 -0.000001929 0.000005064 0.000007350 19 6 -0.000008540 0.000011342 -0.000002829 20 1 -0.000000469 0.000002164 -0.000001044 21 1 -0.000001430 0.000002053 0.000000959 22 1 -0.000002333 0.000001422 -0.000000436 23 1 0.000000193 -0.000001186 0.000000990 24 1 0.000003729 0.000004701 0.000023455 25 1 -0.000003294 0.000001091 0.000002630 26 1 0.000002446 0.000002665 -0.000018268 27 1 0.000004173 -0.000021102 0.000001591 28 1 0.000000333 -0.000006990 -0.000000340 29 1 0.000000395 0.000003170 -0.000000657 30 1 0.000001659 0.000002257 0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377211 RMS 0.000062857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178366 RMS 0.000024951 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-07 DEPred=-6.82D-07 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.90D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00126 0.00198 0.01233 0.01700 0.01803 Eigenvalues --- 0.01944 0.02018 0.02043 0.02082 0.02132 Eigenvalues --- 0.02141 0.02154 0.02180 0.02208 0.02241 Eigenvalues --- 0.02363 0.02415 0.02478 0.02564 0.02582 Eigenvalues --- 0.02621 0.02663 0.02727 0.02767 0.02805 Eigenvalues --- 0.02856 0.11810 0.11946 0.12186 0.12525 Eigenvalues --- 0.13114 0.13530 0.14016 0.14250 0.14605 Eigenvalues --- 0.15443 0.15541 0.15803 0.15896 0.15992 Eigenvalues --- 0.17294 0.19168 0.20412 0.20719 0.20931 Eigenvalues --- 0.21944 0.22203 0.22558 0.22643 0.23299 Eigenvalues --- 0.23761 0.26421 0.32557 0.33319 0.33488 Eigenvalues --- 0.34830 0.34971 0.35072 0.35085 0.35107 Eigenvalues --- 0.35153 0.35188 0.35209 0.35213 0.35228 Eigenvalues --- 0.35324 0.35347 0.35469 0.35755 0.37253 Eigenvalues --- 0.38460 0.41815 0.42195 0.42387 0.43140 Eigenvalues --- 0.44735 0.45614 0.46600 0.47791 0.48615 Eigenvalues --- 0.48754 0.58820 0.591081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.20630558D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80456 0.19544 Iteration 1 RMS(Cart)= 0.00318859 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 0.00001 0.00001 2.63251 R2 2.63694 0.00000 0.00000 0.00000 0.00000 2.63693 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.66197 0.00000 0.00000 0.00000 0.00000 2.66197 R5 2.05553 0.00000 -0.00001 0.00001 0.00000 2.05554 R6 2.66496 0.00000 0.00002 -0.00003 0.00000 2.66496 R7 2.76421 0.00000 -0.00002 0.00003 0.00001 2.76423 R8 2.62793 0.00000 -0.00001 0.00000 -0.00001 2.62793 R9 2.05218 0.00000 0.00001 -0.00001 0.00000 2.05218 R10 2.64327 0.00000 0.00001 0.00000 0.00001 2.64328 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55783 -0.00001 0.00000 -0.00002 -0.00003 2.55781 R14 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R15 2.74960 0.00000 0.00000 0.00001 0.00002 2.74962 R16 2.05708 0.00000 -0.00002 0.00002 0.00000 2.05707 R17 2.55765 0.00001 0.00001 -0.00001 0.00000 2.55765 R18 2.05698 -0.00001 -0.00001 0.00000 -0.00001 2.05697 R19 2.76430 0.00001 -0.00003 0.00000 -0.00002 2.76428 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.66492 0.00002 0.00001 0.00001 0.00002 2.66494 R22 2.66196 0.00000 0.00001 0.00001 0.00002 2.66197 R23 2.62804 -0.00001 -0.00002 0.00000 -0.00002 2.62802 R24 2.05222 -0.00001 -0.00001 0.00000 -0.00001 2.05221 R25 2.64324 0.00000 0.00001 -0.00001 0.00001 2.64325 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63694 -0.00002 -0.00002 0.00000 -0.00002 2.63692 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63249 0.00000 0.00000 0.00000 0.00000 2.63248 R30 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09601 0.00000 0.00000 0.00001 0.00001 2.09602 A2 2.08974 0.00000 0.00000 -0.00002 -0.00002 2.08972 A3 2.09744 0.00000 0.00000 0.00001 0.00001 2.09744 A4 2.11892 0.00000 0.00002 -0.00002 0.00000 2.11892 A5 2.08834 0.00000 -0.00001 0.00000 -0.00001 2.08833 A6 2.07593 0.00000 -0.00001 0.00001 0.00000 2.07593 A7 2.05318 0.00000 -0.00002 0.00000 -0.00001 2.05317 A8 2.07175 -0.00001 -0.00007 0.00002 -0.00005 2.07170 A9 2.15825 0.00001 0.00009 -0.00002 0.00006 2.15831 A10 2.11137 0.00000 0.00000 0.00002 0.00002 2.11138 A11 2.09285 0.00000 0.00005 -0.00003 0.00002 2.09287 A12 2.07896 0.00000 -0.00004 0.00001 -0.00004 2.07892 A13 2.10349 0.00000 0.00001 -0.00001 0.00000 2.10348 A14 2.08620 0.00000 -0.00001 0.00002 0.00001 2.08622 A15 2.09349 0.00000 -0.00001 0.00000 -0.00001 2.09348 A16 2.08339 0.00000 -0.00001 0.00000 -0.00001 2.08338 A17 2.10085 0.00000 0.00001 0.00000 0.00000 2.10085 A18 2.09895 0.00000 0.00000 0.00001 0.00001 2.09895 A19 2.22070 0.00001 0.00007 0.00004 0.00010 2.22081 A20 1.99530 0.00000 -0.00009 0.00003 -0.00007 1.99524 A21 2.06715 0.00000 0.00003 -0.00006 -0.00003 2.06711 A22 2.22044 0.00000 0.00013 -0.00015 -0.00002 2.22042 A23 2.06620 0.00000 -0.00004 0.00008 0.00004 2.06623 A24 1.99655 0.00000 -0.00009 0.00007 -0.00002 1.99653 A25 2.22051 -0.00002 0.00009 -0.00017 -0.00008 2.22042 A26 1.99650 -0.00001 -0.00014 0.00012 -0.00002 1.99648 A27 2.06617 0.00003 0.00005 0.00005 0.00011 2.06628 A28 2.22109 0.00009 0.00020 0.00010 0.00030 2.22139 A29 2.06737 -0.00004 -0.00003 -0.00012 -0.00015 2.06723 A30 1.99471 -0.00005 -0.00017 0.00002 -0.00015 1.99456 A31 2.15877 0.00008 0.00014 0.00009 0.00023 2.15900 A32 2.07122 -0.00006 -0.00011 -0.00006 -0.00017 2.07104 A33 2.05320 -0.00002 -0.00004 -0.00003 -0.00006 2.05314 A34 2.11128 0.00000 0.00001 -0.00001 0.00000 2.11129 A35 2.09300 0.00002 0.00004 0.00004 0.00009 2.09308 A36 2.07891 -0.00002 -0.00006 -0.00003 -0.00009 2.07881 A37 2.10357 0.00001 0.00001 0.00003 0.00004 2.10361 A38 2.08616 0.00000 -0.00001 0.00000 -0.00001 2.08615 A39 2.09346 -0.00001 0.00000 -0.00003 -0.00003 2.09343 A40 2.08335 0.00000 -0.00001 -0.00001 -0.00002 2.08333 A41 2.09899 0.00000 0.00000 -0.00001 -0.00001 2.09899 A42 2.10084 0.00000 0.00001 0.00002 0.00003 2.10087 A43 2.09599 0.00000 0.00000 -0.00002 -0.00002 2.09597 A44 2.09744 0.00000 0.00001 0.00000 0.00001 2.09745 A45 2.08976 0.00000 0.00000 0.00002 0.00001 2.08977 A46 2.11898 0.00002 0.00003 0.00004 0.00006 2.11904 A47 2.07572 -0.00001 -0.00001 -0.00003 -0.00004 2.07568 A48 2.08848 -0.00001 -0.00001 -0.00001 -0.00002 2.08846 D1 -0.00095 0.00000 0.00001 0.00011 0.00012 -0.00083 D2 -3.14081 0.00000 -0.00001 0.00000 -0.00001 -3.14082 D3 3.14067 0.00000 0.00001 0.00009 0.00010 3.14077 D4 0.00081 0.00000 -0.00001 -0.00002 -0.00003 0.00078 D5 -0.00139 0.00000 0.00001 0.00007 0.00007 -0.00132 D6 -3.14100 0.00000 0.00000 -0.00007 -0.00007 -3.14106 D7 3.14018 0.00000 0.00000 0.00009 0.00009 3.14027 D8 0.00057 0.00000 -0.00001 -0.00004 -0.00005 0.00052 D9 0.00367 0.00000 0.00000 -0.00028 -0.00028 0.00339 D10 -3.13868 0.00000 0.00000 -0.00019 -0.00019 -3.13887 D11 -3.13964 0.00000 0.00002 -0.00017 -0.00015 -3.13979 D12 0.00119 0.00000 0.00002 -0.00008 -0.00006 0.00113 D13 -0.00417 0.00000 -0.00002 0.00028 0.00026 -0.00390 D14 3.13331 0.00000 0.00002 0.00053 0.00055 3.13386 D15 3.13823 0.00000 -0.00002 0.00018 0.00017 3.13839 D16 -0.00748 0.00000 0.00002 0.00043 0.00046 -0.00702 D17 3.09656 0.00001 0.00023 0.00279 0.00303 3.09958 D18 -0.03597 0.00000 0.00022 0.00236 0.00258 -0.03339 D19 -0.04585 0.00001 0.00023 0.00289 0.00312 -0.04272 D20 3.10482 0.00000 0.00022 0.00246 0.00268 3.10749 D21 0.00196 0.00000 0.00003 -0.00011 -0.00008 0.00188 D22 3.14138 0.00000 0.00004 0.00003 0.00008 3.14146 D23 -3.13555 0.00000 -0.00001 -0.00036 -0.00037 -3.13591 D24 0.00387 0.00000 0.00000 -0.00022 -0.00021 0.00366 D25 0.00089 0.00000 -0.00003 -0.00007 -0.00009 0.00079 D26 3.14050 0.00000 -0.00002 0.00006 0.00005 3.14054 D27 -3.13852 0.00000 -0.00004 -0.00021 -0.00025 -3.13877 D28 0.00108 0.00000 -0.00003 -0.00008 -0.00011 0.00098 D29 3.13396 0.00005 0.00006 -0.00001 0.00006 3.13402 D30 -0.01197 -0.00004 -0.00004 0.00044 0.00040 -0.01157 D31 -0.01703 0.00005 0.00007 0.00045 0.00052 -0.01651 D32 3.12022 -0.00003 -0.00003 0.00089 0.00086 3.12109 D33 -0.06283 -0.00018 0.00000 0.00000 0.00000 -0.06283 D34 3.08101 -0.00009 0.00002 -0.00019 -0.00017 3.08084 D35 3.08296 -0.00010 0.00010 -0.00043 -0.00033 3.08262 D36 -0.05639 -0.00001 0.00012 -0.00062 -0.00051 -0.05689 D37 3.13400 0.00004 0.00014 -0.00012 0.00002 3.13402 D38 -0.01396 0.00005 0.00028 0.00008 0.00035 -0.01361 D39 -0.00992 -0.00005 0.00012 0.00008 0.00020 -0.00972 D40 3.12530 -0.00004 0.00026 0.00027 0.00053 3.12583 D41 -0.01924 0.00000 0.00190 0.00061 0.00251 -0.01673 D42 3.12243 0.00000 0.00185 0.00064 0.00249 3.12492 D43 3.12850 0.00000 0.00177 0.00042 0.00219 3.13068 D44 -0.01302 0.00000 0.00172 0.00045 0.00217 -0.01085 D45 3.13975 0.00000 0.00002 0.00011 0.00013 3.13988 D46 -0.00363 0.00000 0.00011 0.00016 0.00027 -0.00336 D47 -0.00192 0.00000 0.00007 0.00008 0.00015 -0.00177 D48 3.13789 0.00000 0.00016 0.00012 0.00029 3.13818 D49 -3.14043 0.00000 -0.00007 -0.00007 -0.00015 -3.14057 D50 0.00040 0.00000 -0.00003 -0.00005 -0.00008 0.00032 D51 0.00124 0.00000 -0.00012 -0.00004 -0.00016 0.00107 D52 -3.14112 0.00000 -0.00008 -0.00002 -0.00010 -3.14122 D53 0.00129 0.00000 0.00001 -0.00005 -0.00004 0.00125 D54 3.14157 0.00000 0.00004 -0.00003 0.00001 3.14158 D55 -3.13854 0.00000 -0.00008 -0.00010 -0.00018 -3.13872 D56 0.00174 0.00000 -0.00005 -0.00008 -0.00013 0.00162 D57 0.00010 0.00000 -0.00005 -0.00001 -0.00006 0.00004 D58 3.14088 0.00000 0.00001 0.00002 0.00003 3.14091 D59 -3.14018 0.00000 -0.00008 -0.00003 -0.00011 -3.14029 D60 0.00061 0.00000 -0.00002 0.00000 -0.00002 0.00059 D61 -0.00078 0.00000 0.00000 0.00004 0.00004 -0.00074 D62 3.14115 0.00000 0.00005 0.00003 0.00008 3.14123 D63 -3.14157 0.00000 -0.00006 0.00001 -0.00004 3.14157 D64 0.00036 0.00000 0.00000 0.00000 -0.00001 0.00036 D65 0.00010 0.00000 0.00009 -0.00002 0.00007 0.00017 D66 -3.14073 0.00000 0.00005 -0.00004 0.00000 -3.14073 D67 3.14136 0.00000 0.00003 -0.00001 0.00003 3.14139 D68 0.00053 0.00000 -0.00001 -0.00003 -0.00004 0.00049 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012952 0.001800 NO RMS Displacement 0.003188 0.001200 NO Predicted change in Energy=-8.831047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775519 0.076498 0.130864 2 6 0 2.645479 0.084216 1.517823 3 6 0 1.382550 0.007974 2.137103 4 6 0 0.249117 -0.081048 1.302733 5 6 0 0.378473 -0.088149 -0.081858 6 6 0 1.641491 -0.009019 -0.677730 7 1 0 1.737736 -0.015888 -1.759970 8 1 0 -0.511046 -0.157747 -0.702729 9 1 0 -0.742098 -0.148885 1.741150 10 6 0 1.314515 0.024162 3.598197 11 6 0 0.200408 0.005423 4.366615 12 6 0 0.133500 0.012768 5.820092 13 6 0 1.171535 -0.027930 6.687649 14 6 0 1.106070 -0.011804 8.148887 15 6 0 -0.098635 0.070604 8.877329 16 6 0 -0.094798 0.079705 10.267981 17 6 0 1.109623 0.008473 10.975643 18 6 0 2.312449 -0.072085 10.272897 19 6 0 2.308160 -0.082017 8.879888 20 1 0 3.249842 -0.145837 8.339142 21 1 0 3.256004 -0.127665 10.809491 22 1 0 1.107651 0.016535 12.062141 23 1 0 -1.037182 0.143966 10.805890 24 1 0 -1.046865 0.129628 8.351273 25 1 0 2.182392 -0.084513 6.285076 26 1 0 -0.876699 0.054214 6.223354 27 1 0 -0.769114 -0.014058 3.872041 28 1 0 2.284965 0.063310 4.092194 29 1 0 3.534241 0.151848 2.141293 30 1 0 3.763393 0.137324 -0.318261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.443370 1.408656 0.000000 4 C 2.789410 2.411665 1.410237 0.000000 5 C 2.412092 2.779929 2.437458 1.390639 0.000000 6 C 1.395406 2.416017 2.826769 2.422009 1.398763 7 H 2.158884 3.402638 3.913298 3.405934 2.160758 8 H 3.398714 3.866916 3.417282 2.146068 1.087000 9 H 3.875236 3.402924 2.166914 1.085965 2.140732 10 C 3.762934 2.470431 1.462767 2.532844 3.798895 11 C 4.957604 3.755023 2.523527 3.065489 4.453019 12 C 6.273089 4.982436 3.889030 4.519812 5.907894 13 C 6.750933 5.377005 4.555577 5.463606 6.816069 14 C 8.190455 6.808084 6.018171 6.899926 8.263195 15 C 9.206598 7.854469 6.901339 7.584091 8.973287 16 C 10.535649 9.169210 8.264314 8.973282 10.362015 17 C 10.972196 9.582012 8.842753 9.711522 11.082069 18 C 10.153686 8.762799 8.189155 9.204415 10.533825 19 C 8.762932 7.371663 6.806614 7.851938 9.167149 20 H 8.224977 6.851903 6.478868 7.649810 8.897266 21 H 10.691381 9.314114 8.873474 9.971057 11.265133 22 H 12.047438 10.656084 9.928848 10.794047 12.166321 23 H 11.335670 9.991684 9.001192 9.592454 10.981849 24 H 9.065792 7.767336 6.673288 7.169789 8.555509 25 H 6.184825 4.792664 4.225397 5.344278 6.617552 26 H 7.103354 5.877811 4.669453 5.049581 6.430508 27 H 5.154516 4.148668 2.764083 2.764530 4.117738 28 H 3.991611 2.599576 2.154018 3.456387 4.591336 29 H 2.150154 1.087744 2.156500 3.398450 3.867670 30 H 1.086880 2.150292 3.422566 3.876267 3.400648 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157813 2.488956 0.000000 9 H 3.398830 4.292448 2.454793 0.000000 10 C 4.288539 5.375005 4.675867 2.776370 0.000000 11 C 5.246174 6.316555 5.121624 2.793778 1.353533 12 C 6.670547 7.748015 6.556806 4.174993 2.516296 13 C 7.380381 8.466581 7.580607 5.305136 3.093197 14 C 8.842842 9.928971 8.999303 6.670353 4.555603 15 C 9.712545 10.794993 9.591649 7.168491 5.465197 16 C 11.082922 12.167125 10.981172 8.554420 6.817277 17 C 11.665517 12.751116 11.791461 9.419633 7.380307 18 C 10.971344 12.046714 11.333306 9.062387 6.749574 19 C 9.581118 10.655342 9.989004 7.763383 5.375393 20 H 9.160213 10.212512 9.792847 7.711621 5.123568 21 H 11.600731 12.661318 12.112917 9.910604 7.469617 22 H 12.751076 13.836502 12.868273 10.486743 8.466474 23 H 11.792888 12.869598 11.524589 9.074268 7.582589 24 H 9.421751 10.488680 9.074395 6.623004 5.308387 25 H 6.984192 8.057617 7.489285 5.404077 2.825657 26 H 7.346444 8.400813 6.938967 4.488822 3.419616 27 H 5.148928 6.164726 4.584295 2.135323 2.101895 28 H 4.813675 5.878227 5.554982 3.838691 1.089650 29 H 3.399304 4.298304 4.954659 4.305535 2.658205 30 H 2.157106 2.491041 4.301826 4.962111 4.620439 11 12 13 14 15 11 C 0.000000 12 C 1.455035 0.000000 13 C 2.516227 1.353450 0.000000 14 C 3.889229 2.523843 1.462793 0.000000 15 C 4.521086 3.066583 2.533326 1.410224 0.000000 16 C 5.909212 4.454247 3.799206 2.437421 1.390687 17 C 6.671277 5.247146 4.288596 2.826831 2.422121 18 C 6.273029 4.958073 3.762664 2.443441 2.789497 19 C 4.981957 3.755061 2.469970 1.408656 2.411630 20 H 5.010279 4.010281 2.657196 2.156367 3.398351 21 H 7.131972 5.887602 4.620015 3.422638 3.876359 22 H 7.748828 6.317607 5.375056 3.913357 3.406035 23 H 6.558588 5.123074 4.676311 3.417229 2.146066 24 H 4.177155 2.795317 2.777368 2.167047 1.085983 25 H 2.759862 2.103243 1.089540 2.153496 3.456431 26 H 2.147096 1.088504 2.101804 2.764671 2.765725 27 H 1.088557 2.147169 3.419643 4.669875 5.050705 28 H 2.103339 2.759889 2.825674 4.225185 5.345944 29 H 4.010977 5.011781 5.126797 6.481819 7.653664 30 H 5.887302 7.132392 7.471801 8.875596 9.973895 16 17 18 19 20 16 C 0.000000 17 C 1.398745 0.000000 18 C 2.412033 1.395397 0.000000 19 C 2.779778 2.415961 1.393051 0.000000 20 H 3.867545 3.399336 2.150244 1.087770 0.000000 21 H 3.400604 2.157103 1.086885 2.150316 2.470423 22 H 2.160759 1.086529 2.158886 3.402598 4.298379 23 H 1.086997 2.157764 3.398645 3.866764 4.954533 24 H 2.140723 3.398887 3.875347 3.403002 4.305545 25 H 4.590871 4.812577 3.989960 2.597859 2.315685 26 H 4.119591 5.150904 5.156105 4.149585 4.641651 27 H 6.432072 7.347879 7.104249 5.878160 6.010355 28 H 6.618451 6.983287 6.182246 4.789955 4.360195 29 H 8.900460 9.162154 8.225928 6.853220 6.211508 30 H 11.267541 11.602214 10.692133 9.315135 8.677243 21 22 23 24 25 21 H 0.000000 22 H 2.491054 0.000000 23 H 4.301772 2.488918 0.000000 24 H 4.962229 4.292466 2.454677 0.000000 25 H 4.650251 5.877053 5.554782 3.839678 0.000000 26 H 6.176161 6.166887 4.586223 2.136044 3.062857 27 H 8.021390 8.402435 6.940828 4.490135 3.813016 28 H 6.789806 8.056569 7.491120 5.407887 2.200251 29 H 8.677165 10.214199 9.796591 7.716922 4.365123 30 H 11.142464 12.662618 12.115787 9.914609 6.793588 26 27 28 29 30 26 H 0.000000 27 H 2.354763 0.000000 28 H 3.812879 3.062981 0.000000 29 H 6.010753 4.641323 2.318306 0.000000 30 H 8.020604 6.174558 4.652240 2.470248 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3540896 0.1526527 0.1434225 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2319051730 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000010 -0.000012 -0.000008 Rot= 1.000000 0.000001 0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111021053 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000261 0.000002003 0.000000345 2 6 0.000002253 0.000002735 0.000001855 3 6 -0.000000670 0.000000871 -0.000001039 4 6 -0.000000581 -0.000003514 0.000003418 5 6 0.000002082 -0.000001641 -0.000004183 6 6 -0.000001076 -0.000000955 0.000000942 7 1 0.000000694 0.000000312 -0.000000202 8 1 0.000001151 -0.000002423 0.000000373 9 1 -0.000001069 -0.000000306 0.000003523 10 6 -0.000000992 0.000179178 -0.000003812 11 6 -0.000000357 -0.000378026 0.000002299 12 6 0.000008649 0.000376862 -0.000007202 13 6 -0.000008673 -0.000174648 0.000007577 14 6 0.000001844 -0.000002758 -0.000006064 15 6 -0.000001172 -0.000002157 0.000006652 16 6 -0.000003152 -0.000002741 -0.000007018 17 6 0.000003919 -0.000000378 -0.000000404 18 6 -0.000001594 0.000002848 0.000003023 19 6 -0.000002107 0.000004008 -0.000001508 20 1 -0.000000089 0.000003019 0.000000461 21 1 -0.000000476 0.000003138 -0.000000008 22 1 -0.000000975 0.000001175 -0.000000209 23 1 -0.000000835 -0.000002200 -0.000000397 24 1 0.000001659 0.000000606 0.000005620 25 1 -0.000001140 0.000000953 0.000002744 26 1 -0.000001003 -0.000004472 -0.000005103 27 1 0.000001771 -0.000006330 -0.000000872 28 1 0.000001198 -0.000000473 -0.000000447 29 1 -0.000000390 0.000002547 -0.000001278 30 1 0.000000872 0.000002766 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378026 RMS 0.000062211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000177189 RMS 0.000021108 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-07 DEPred=-8.83D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.65D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00116 0.00182 0.01276 0.01699 0.01802 Eigenvalues --- 0.01943 0.02017 0.02043 0.02082 0.02120 Eigenvalues --- 0.02141 0.02154 0.02179 0.02188 0.02239 Eigenvalues --- 0.02353 0.02413 0.02477 0.02564 0.02583 Eigenvalues --- 0.02616 0.02674 0.02724 0.02767 0.02803 Eigenvalues --- 0.02847 0.11810 0.11942 0.12190 0.12523 Eigenvalues --- 0.13118 0.13528 0.13993 0.14245 0.14585 Eigenvalues --- 0.15449 0.15541 0.15803 0.15894 0.15983 Eigenvalues --- 0.17187 0.19103 0.20301 0.20729 0.21035 Eigenvalues --- 0.21981 0.22211 0.22527 0.22820 0.23027 Eigenvalues --- 0.23879 0.25177 0.32544 0.33023 0.33449 Eigenvalues --- 0.34812 0.34983 0.35074 0.35096 0.35123 Eigenvalues --- 0.35157 0.35188 0.35209 0.35215 0.35232 Eigenvalues --- 0.35322 0.35352 0.35444 0.35686 0.37400 Eigenvalues --- 0.38273 0.41776 0.42204 0.42470 0.42719 Eigenvalues --- 0.44732 0.45614 0.46605 0.47794 0.48596 Eigenvalues --- 0.48712 0.58653 0.591731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.57485601D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28357 -0.24282 -0.04076 Iteration 1 RMS(Cart)= 0.00088192 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R2 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66197 0.00000 0.00000 0.00000 0.00000 2.66197 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R6 2.66496 0.00000 -0.00001 0.00000 0.00000 2.66496 R7 2.76423 0.00000 0.00001 -0.00001 0.00000 2.76423 R8 2.62793 0.00000 0.00000 0.00000 0.00000 2.62793 R9 2.05218 0.00000 0.00000 0.00001 0.00000 2.05218 R10 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55781 0.00000 -0.00001 0.00000 0.00000 2.55780 R14 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R15 2.74962 0.00000 0.00000 0.00000 0.00000 2.74962 R16 2.05707 0.00000 0.00000 -0.00001 0.00000 2.05707 R17 2.55765 0.00001 0.00000 0.00001 0.00001 2.55766 R18 2.05697 0.00000 0.00000 0.00000 0.00000 2.05698 R19 2.76428 0.00000 0.00000 -0.00001 -0.00001 2.76427 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.66494 0.00000 0.00000 0.00000 0.00001 2.66494 R22 2.66197 0.00000 0.00000 0.00000 0.00000 2.66198 R23 2.62802 -0.00001 0.00000 -0.00001 -0.00001 2.62801 R24 2.05221 0.00000 0.00000 -0.00001 -0.00001 2.05220 R25 2.64325 0.00000 0.00000 0.00000 0.00000 2.64325 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63692 0.00000 0.00000 0.00000 -0.00001 2.63691 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08972 0.00000 -0.00001 0.00000 -0.00001 2.08971 A3 2.09744 0.00000 0.00000 0.00000 0.00001 2.09745 A4 2.11892 0.00000 0.00000 0.00000 0.00000 2.11892 A5 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A6 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 A7 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A8 2.07170 0.00001 0.00000 0.00000 0.00000 2.07170 A9 2.15831 -0.00001 0.00000 0.00000 0.00000 2.15831 A10 2.11138 0.00000 0.00001 0.00000 0.00000 2.11139 A11 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A12 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A13 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A14 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A15 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A16 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A17 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A18 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A19 2.22081 -0.00001 0.00002 -0.00002 -0.00001 2.22080 A20 1.99524 0.00000 0.00000 0.00000 0.00000 1.99523 A21 2.06711 0.00001 -0.00001 0.00003 0.00001 2.06713 A22 2.22042 0.00001 -0.00003 0.00005 0.00002 2.22044 A23 2.06623 -0.00001 0.00002 -0.00002 0.00000 2.06623 A24 1.99653 0.00000 0.00001 -0.00004 -0.00002 1.99651 A25 2.22042 0.00000 -0.00004 0.00003 -0.00001 2.22041 A26 1.99648 -0.00001 0.00002 -0.00003 -0.00001 1.99647 A27 2.06628 0.00000 0.00002 0.00000 0.00002 2.06630 A28 2.22139 0.00002 0.00004 0.00001 0.00005 2.22145 A29 2.06723 -0.00001 -0.00004 0.00001 -0.00003 2.06720 A30 1.99456 -0.00001 -0.00001 -0.00002 -0.00003 1.99453 A31 2.15900 0.00001 0.00004 0.00000 0.00004 2.15904 A32 2.07104 -0.00001 -0.00003 0.00000 -0.00003 2.07102 A33 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 A34 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A35 2.09308 0.00000 0.00002 0.00000 0.00002 2.09310 A36 2.07881 0.00000 -0.00001 0.00000 -0.00002 2.07880 A37 2.10361 0.00000 0.00001 0.00000 0.00001 2.10361 A38 2.08615 0.00000 0.00000 0.00000 0.00000 2.08614 A39 2.09343 0.00000 -0.00001 0.00000 0.00000 2.09343 A40 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A41 2.09899 0.00000 0.00000 0.00000 -0.00001 2.09898 A42 2.10087 0.00000 0.00001 0.00000 0.00001 2.10088 A43 2.09597 0.00000 0.00000 0.00000 -0.00001 2.09596 A44 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A45 2.08977 0.00000 0.00000 0.00000 0.00000 2.08978 A46 2.11904 0.00000 0.00001 0.00000 0.00001 2.11905 A47 2.07568 0.00000 -0.00001 0.00001 0.00000 2.07568 A48 2.08846 0.00000 0.00000 -0.00001 -0.00001 2.08845 D1 -0.00083 0.00000 0.00003 0.00002 0.00006 -0.00077 D2 -3.14082 0.00000 0.00000 -0.00002 -0.00002 -3.14084 D3 3.14077 0.00000 0.00003 0.00003 0.00005 3.14083 D4 0.00078 0.00000 -0.00001 -0.00002 -0.00003 0.00076 D5 -0.00132 0.00000 0.00002 0.00003 0.00005 -0.00127 D6 -3.14106 0.00000 -0.00002 -0.00002 -0.00004 -3.14110 D7 3.14027 0.00000 0.00003 0.00002 0.00005 3.14031 D8 0.00052 0.00000 -0.00001 -0.00002 -0.00003 0.00048 D9 0.00339 0.00000 -0.00008 -0.00006 -0.00014 0.00324 D10 -3.13887 0.00000 -0.00005 -0.00005 -0.00011 -3.13898 D11 -3.13979 0.00000 -0.00005 -0.00002 -0.00007 -3.13986 D12 0.00113 0.00000 -0.00002 -0.00001 -0.00003 0.00110 D13 -0.00390 0.00000 0.00008 0.00006 0.00014 -0.00377 D14 3.13386 0.00000 0.00015 0.00016 0.00031 3.13417 D15 3.13839 0.00000 0.00005 0.00005 0.00010 3.13849 D16 -0.00702 0.00000 0.00013 0.00015 0.00027 -0.00675 D17 3.09958 0.00000 0.00081 0.00079 0.00160 3.10118 D18 -0.03339 0.00000 0.00069 0.00071 0.00139 -0.03200 D19 -0.04272 0.00000 0.00084 0.00080 0.00163 -0.04109 D20 3.10749 0.00000 0.00071 0.00071 0.00143 3.10892 D21 0.00188 0.00000 -0.00003 -0.00001 -0.00004 0.00184 D22 3.14146 0.00000 0.00001 0.00003 0.00004 3.14149 D23 -3.13591 0.00000 -0.00010 -0.00011 -0.00021 -3.13612 D24 0.00366 0.00000 -0.00006 -0.00007 -0.00013 0.00352 D25 0.00079 0.00000 -0.00002 -0.00003 -0.00005 0.00074 D26 3.14054 0.00000 0.00002 0.00001 0.00003 3.14057 D27 -3.13877 0.00000 -0.00006 -0.00007 -0.00013 -3.13890 D28 0.00098 0.00000 -0.00002 -0.00002 -0.00005 0.00093 D29 3.13402 0.00005 0.00000 0.00010 0.00010 3.13412 D30 -0.01157 -0.00004 0.00012 0.00007 0.00020 -0.01137 D31 -0.01651 0.00005 0.00013 0.00019 0.00032 -0.01619 D32 3.12109 -0.00004 0.00025 0.00016 0.00041 3.12150 D33 -0.06283 -0.00018 0.00000 0.00000 0.00000 -0.06283 D34 3.08084 -0.00009 -0.00005 0.00013 0.00007 3.08092 D35 3.08262 -0.00009 -0.00012 0.00003 -0.00009 3.08253 D36 -0.05689 0.00000 -0.00017 0.00015 -0.00001 -0.05691 D37 3.13402 0.00005 -0.00002 0.00008 0.00006 3.13408 D38 -0.01361 0.00004 0.00004 -0.00003 0.00002 -0.01359 D39 -0.00972 -0.00005 0.00003 -0.00005 -0.00002 -0.00974 D40 3.12583 -0.00005 0.00010 -0.00016 -0.00006 3.12577 D41 -0.01673 0.00000 0.00031 -0.00076 -0.00045 -0.01718 D42 3.12492 0.00000 0.00032 -0.00074 -0.00042 3.12449 D43 3.13068 0.00000 0.00025 -0.00066 -0.00041 3.13028 D44 -0.01085 0.00000 0.00026 -0.00064 -0.00038 -0.01123 D45 3.13988 0.00000 0.00003 -0.00007 -0.00004 3.13984 D46 -0.00336 0.00000 0.00005 -0.00016 -0.00011 -0.00347 D47 -0.00177 0.00000 0.00003 -0.00009 -0.00006 -0.00184 D48 3.13818 0.00000 0.00005 -0.00018 -0.00013 3.13804 D49 -3.14057 0.00000 -0.00003 0.00006 0.00004 -3.14054 D50 0.00032 0.00000 -0.00002 0.00002 0.00000 0.00033 D51 0.00107 0.00000 -0.00002 0.00008 0.00006 0.00113 D52 -3.14122 0.00000 -0.00001 0.00004 0.00003 -3.14119 D53 0.00125 0.00000 -0.00001 0.00004 0.00003 0.00127 D54 3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14157 D55 -3.13872 0.00000 -0.00003 0.00013 0.00009 -3.13862 D56 0.00162 0.00000 -0.00003 0.00008 0.00005 0.00167 D57 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00006 D58 3.14091 0.00000 0.00001 -0.00003 -0.00002 3.14089 D59 -3.14029 0.00000 -0.00001 0.00007 0.00006 -3.14023 D60 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D61 -0.00074 0.00000 0.00001 -0.00003 -0.00002 -0.00076 D62 3.14123 0.00000 0.00001 -0.00002 -0.00001 3.14122 D63 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D64 0.00036 0.00000 0.00000 0.00002 0.00002 0.00038 D65 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D66 -3.14073 0.00000 -0.00001 0.00003 0.00002 -3.14071 D67 3.14139 0.00000 0.00000 -0.00003 -0.00003 3.14136 D68 0.00049 0.00000 -0.00001 0.00002 0.00001 0.00050 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-1.131824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775626 0.075572 0.130906 2 6 0 2.645549 0.083400 1.517862 3 6 0 1.382541 0.008128 2.137100 4 6 0 0.249055 -0.079856 1.302693 5 6 0 0.378449 -0.087057 -0.081895 6 6 0 1.641555 -0.009019 -0.677725 7 1 0 1.737829 -0.015936 -1.759962 8 1 0 -0.511114 -0.155805 -0.702796 9 1 0 -0.742247 -0.146637 1.741081 10 6 0 1.314479 0.024240 3.598194 11 6 0 0.200375 0.004616 4.366593 12 6 0 0.133403 0.012007 5.820067 13 6 0 1.171450 -0.027758 6.687657 14 6 0 1.106007 -0.011656 8.148890 15 6 0 -0.098693 0.070232 8.877403 16 6 0 -0.094786 0.079285 10.268049 17 6 0 1.109701 0.008556 10.975652 18 6 0 2.312526 -0.071432 10.272845 19 6 0 2.308164 -0.081321 8.879835 20 1 0 3.249848 -0.144710 8.339043 21 1 0 3.256135 -0.126606 10.809386 22 1 0 1.107772 0.016598 12.062150 23 1 0 -1.037168 0.143153 10.806008 24 1 0 -1.046977 0.128949 8.351417 25 1 0 2.182354 -0.083500 6.285092 26 1 0 -0.876855 0.052556 6.223276 27 1 0 -0.769119 -0.015805 3.872005 28 1 0 2.284902 0.063935 4.092201 29 1 0 3.534351 0.150283 2.141353 30 1 0 3.763567 0.135589 -0.318179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.443369 1.408656 0.000000 4 C 2.789409 2.411666 1.410236 0.000000 5 C 2.412092 2.779932 2.437458 1.390640 0.000000 6 C 1.395405 2.416019 2.826769 2.422009 1.398764 7 H 2.158884 3.402639 3.913298 3.405935 2.160759 8 H 3.398713 3.866919 3.417281 2.146069 1.086999 9 H 3.875238 3.402926 2.166911 1.085966 2.140736 10 C 3.762934 2.470432 1.462767 2.532842 3.798895 11 C 4.957620 3.755044 2.523523 3.065451 4.452995 12 C 6.273112 4.982464 3.889036 4.519788 5.907878 13 C 6.750929 5.376998 4.555592 5.463640 6.816099 14 C 8.190440 6.808066 6.018179 6.899959 8.263223 15 C 9.206679 7.854545 6.901419 7.584173 8.973373 16 C 10.535699 9.169255 8.264375 8.973358 10.362093 17 C 10.972161 9.581975 8.842763 9.711574 11.082113 18 C 10.153571 8.762683 8.189112 9.204435 10.533829 19 C 8.762814 7.371541 6.806560 7.851943 9.167140 20 H 8.224775 6.851695 6.478757 7.649783 8.897216 21 H 10.691197 9.313933 8.873390 9.971054 11.265108 22 H 12.047398 10.656043 9.928856 10.794101 12.166368 23 H 11.335774 9.991778 9.001288 9.592554 10.981958 24 H 9.065978 7.767516 6.673447 7.169924 8.555657 25 H 6.184762 4.792587 4.225392 5.344339 6.617599 26 H 7.103387 5.877857 4.669440 5.049489 6.430432 27 H 5.154550 4.148709 2.764074 2.764443 4.117683 28 H 3.991591 2.599551 2.154017 3.456400 4.591344 29 H 2.150150 1.087743 2.156505 3.398453 3.867671 30 H 1.086880 2.150287 3.422562 3.876266 3.400651 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157814 2.488957 0.000000 9 H 3.398834 4.292454 2.454799 0.000000 10 C 4.288540 5.375005 4.675866 2.776363 0.000000 11 C 5.246173 6.316555 5.121587 2.793694 1.353532 12 C 6.670552 7.748020 6.556775 4.174932 2.516308 13 C 7.380393 8.466593 7.580647 5.305185 3.093209 14 C 8.842848 9.928977 8.999345 6.670404 4.555610 15 C 9.712632 10.795081 9.591735 7.168562 5.465273 16 C 11.082989 12.167194 10.981258 8.554498 6.817332 17 C 11.665521 12.751119 11.791531 9.419719 7.380316 18 C 10.971285 12.046652 11.333347 9.062467 6.749535 19 C 9.581052 10.655273 9.989029 7.763446 5.375340 20 H 9.160083 10.212380 9.792845 7.711675 5.123460 21 H 11.600621 12.661201 12.112941 9.910682 7.469543 22 H 12.751079 13.836503 12.868347 10.486834 8.466483 23 H 11.792999 12.869713 11.524698 9.074352 7.582675 24 H 9.421924 10.488858 9.074525 6.623093 5.308537 25 H 6.984185 8.057609 7.489364 5.404194 2.825639 26 H 7.346427 8.400795 6.938851 4.488638 3.419619 27 H 5.148926 6.164725 4.584208 2.135106 2.101893 28 H 4.813669 5.878221 5.554996 3.838715 1.089651 29 H 3.399302 4.298300 4.954660 4.305539 2.658215 30 H 2.157109 2.491047 4.301830 4.962113 4.620435 11 12 13 14 15 11 C 0.000000 12 C 1.455035 0.000000 13 C 2.516222 1.353453 0.000000 14 C 3.889243 2.523874 1.462787 0.000000 15 C 4.521189 3.066686 2.533348 1.410227 0.000000 16 C 5.909304 4.454340 3.799213 2.437419 1.390681 17 C 6.671323 5.247212 4.288594 2.826837 2.422122 18 C 6.273020 4.958102 3.762650 2.443450 2.789500 19 C 4.981919 3.755060 2.469946 1.408657 2.411625 20 H 5.010184 4.010241 2.657159 2.156366 3.398347 21 H 7.131933 5.887612 4.619993 3.422645 3.876361 22 H 7.748878 6.317675 5.375053 3.913362 3.406032 23 H 6.558717 5.123187 4.676325 3.417227 2.146059 24 H 4.177340 2.795480 2.777422 2.167056 1.085979 25 H 2.759826 2.103228 1.089537 2.153468 3.456426 26 H 2.147089 1.088504 2.101821 2.764752 2.765906 27 H 1.088556 2.147153 3.419627 4.669889 5.050830 28 H 2.103346 2.759921 2.825699 4.225191 5.346001 29 H 4.011023 5.011836 5.126781 6.481789 7.653743 30 H 5.887324 7.132421 7.471780 8.875560 9.973969 16 17 18 19 20 16 C 0.000000 17 C 1.398748 0.000000 18 C 2.412031 1.395394 0.000000 19 C 2.779767 2.415956 1.393052 0.000000 20 H 3.867534 3.399328 2.150240 1.087770 0.000000 21 H 3.400604 2.157103 1.086884 2.150318 2.470417 22 H 2.160758 1.086529 2.158887 3.402596 4.298376 23 H 1.086997 2.157764 3.398641 3.866753 4.954522 24 H 2.140703 3.398877 3.875345 3.403000 4.305549 25 H 4.590840 4.812527 3.989896 2.597792 2.315601 26 H 4.119774 5.151060 5.156213 4.149647 4.641666 27 H 6.432196 7.347950 7.104252 5.878123 6.010253 28 H 6.618478 6.983271 6.182189 4.789894 4.360083 29 H 8.900498 9.162088 8.225763 6.853052 6.211226 30 H 11.267577 11.602145 10.691968 9.314973 8.676979 21 22 23 24 25 21 H 0.000000 22 H 2.491062 0.000000 23 H 4.301771 2.488911 0.000000 24 H 4.962227 4.292447 2.454651 0.000000 25 H 4.650172 5.877001 5.554761 3.839715 0.000000 26 H 6.176254 6.167049 4.586430 2.136297 3.062856 27 H 8.021359 8.402515 6.941002 4.490356 3.812973 28 H 6.789711 8.056548 7.491170 5.408010 2.200233 29 H 8.676916 10.214126 9.796687 7.717119 4.364989 30 H 11.142214 12.662542 12.115884 9.914802 6.793484 26 27 28 29 30 26 H 0.000000 27 H 2.354731 0.000000 28 H 3.812914 3.062987 0.000000 29 H 6.010855 4.641400 2.318272 0.000000 30 H 8.020663 6.174610 4.652208 2.470234 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3540530 0.1526531 0.1434215 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2311617122 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000003 0.000053 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111021068 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001063 0.000001449 0.000000741 2 6 0.000000372 0.000002187 0.000000019 3 6 0.000000558 -0.000000843 0.000000908 4 6 -0.000001458 -0.000002240 0.000001550 5 6 0.000002544 -0.000001370 -0.000001905 6 6 -0.000000808 0.000000222 0.000000465 7 1 0.000000613 0.000000010 0.000000033 8 1 0.000000655 -0.000003028 0.000000080 9 1 0.000000369 -0.000001710 0.000000988 10 6 -0.000000677 0.000174388 -0.000004296 11 6 -0.000001389 -0.000374033 0.000003807 12 6 0.000009539 0.000371102 -0.000002689 13 6 -0.000008990 -0.000172451 0.000002606 14 6 0.000001450 -0.000000596 -0.000001691 15 6 0.000000037 -0.000001605 0.000000981 16 6 -0.000002087 -0.000001028 -0.000001095 17 6 0.000000834 0.000000495 0.000000145 18 6 -0.000001536 0.000001851 0.000000934 19 6 -0.000000166 0.000001838 -0.000000152 20 1 -0.000000162 0.000003267 0.000000207 21 1 -0.000000308 0.000003730 0.000000067 22 1 -0.000000481 0.000000605 -0.000000043 23 1 -0.000000748 -0.000002636 -0.000000455 24 1 -0.000000428 -0.000001469 0.000000809 25 1 0.000000364 0.000000520 0.000001406 26 1 -0.000000445 -0.000004707 -0.000002131 27 1 0.000000873 -0.000002154 -0.000001197 28 1 0.000000367 0.000002309 -0.000000200 29 1 -0.000000222 0.000002795 -0.000000033 30 1 0.000000268 0.000003102 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374033 RMS 0.000061297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175196 RMS 0.000020649 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.52D-08 DEPred=-1.13D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.26D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00106 0.00145 0.01279 0.01707 0.01795 Eigenvalues --- 0.01946 0.02009 0.02043 0.02081 0.02135 Eigenvalues --- 0.02141 0.02154 0.02182 0.02221 0.02246 Eigenvalues --- 0.02335 0.02415 0.02478 0.02565 0.02589 Eigenvalues --- 0.02625 0.02695 0.02721 0.02770 0.02793 Eigenvalues --- 0.02841 0.11810 0.11942 0.12193 0.12520 Eigenvalues --- 0.13122 0.13512 0.13945 0.14275 0.14610 Eigenvalues --- 0.15467 0.15549 0.15803 0.15901 0.15987 Eigenvalues --- 0.17001 0.19096 0.20311 0.20796 0.21291 Eigenvalues --- 0.22007 0.22066 0.22293 0.22611 0.22995 Eigenvalues --- 0.23538 0.25690 0.32532 0.32942 0.33436 Eigenvalues --- 0.34820 0.34983 0.35075 0.35097 0.35132 Eigenvalues --- 0.35164 0.35189 0.35210 0.35215 0.35234 Eigenvalues --- 0.35322 0.35384 0.35457 0.35707 0.37194 Eigenvalues --- 0.38573 0.41747 0.42207 0.42396 0.42798 Eigenvalues --- 0.44732 0.45622 0.46606 0.47796 0.48599 Eigenvalues --- 0.48725 0.58630 0.593251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.48850513D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68592 -0.83125 0.13726 0.00807 Iteration 1 RMS(Cart)= 0.00034957 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R2 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66197 0.00000 0.00000 0.00000 0.00000 2.66197 R5 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66496 0.00000 0.00000 0.00000 0.00000 2.66496 R7 2.76423 0.00000 0.00000 0.00000 0.00000 2.76423 R8 2.62793 0.00000 0.00000 0.00000 0.00000 2.62793 R9 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R10 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55780 0.00000 0.00000 0.00000 0.00001 2.55781 R14 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R15 2.74962 0.00000 0.00000 0.00000 -0.00001 2.74961 R16 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R17 2.55766 0.00000 0.00000 0.00000 0.00000 2.55766 R18 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R19 2.76427 0.00000 -0.00001 0.00000 -0.00001 2.76426 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.66494 0.00000 0.00000 0.00000 0.00000 2.66495 R22 2.66198 0.00000 0.00000 0.00000 0.00000 2.66198 R23 2.62801 0.00000 -0.00001 0.00000 0.00000 2.62801 R24 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R25 2.64325 0.00000 0.00000 0.00000 0.00000 2.64325 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A3 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A4 2.11892 0.00000 0.00000 0.00000 0.00000 2.11892 A5 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A6 2.07594 0.00000 0.00001 -0.00001 0.00000 2.07594 A7 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A8 2.07170 0.00000 0.00000 0.00000 0.00000 2.07171 A9 2.15831 0.00000 -0.00001 0.00000 0.00000 2.15830 A10 2.11139 0.00000 0.00000 0.00000 0.00000 2.11138 A11 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A12 2.07893 0.00000 0.00001 0.00000 0.00000 2.07893 A13 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A14 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A15 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A16 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A17 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A18 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A19 2.22080 -0.00001 -0.00002 0.00000 -0.00002 2.22078 A20 1.99523 0.00000 0.00000 0.00000 0.00001 1.99524 A21 2.06713 0.00000 0.00001 0.00000 0.00001 2.06714 A22 2.22044 0.00000 0.00002 -0.00001 0.00002 2.22046 A23 2.06623 0.00000 -0.00001 -0.00001 -0.00001 2.06622 A24 1.99651 0.00000 -0.00002 0.00001 0.00000 1.99650 A25 2.22041 0.00000 0.00001 0.00000 0.00001 2.22042 A26 1.99647 0.00000 -0.00001 -0.00001 -0.00002 1.99646 A27 2.06630 0.00000 0.00000 0.00000 0.00001 2.06630 A28 2.22145 0.00000 0.00000 0.00001 0.00001 2.22146 A29 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A30 1.99453 0.00000 -0.00001 0.00000 -0.00001 1.99452 A31 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A32 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A33 2.05313 0.00000 0.00000 0.00000 0.00000 2.05312 A34 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A35 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A36 2.07880 0.00000 0.00000 0.00000 0.00000 2.07879 A37 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A38 2.08614 0.00000 0.00000 0.00000 0.00000 2.08614 A39 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A40 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A43 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A45 2.08978 0.00000 0.00000 0.00000 0.00000 2.08977 A46 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A47 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A48 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 D1 -0.00077 0.00000 0.00002 0.00000 0.00002 -0.00075 D2 -3.14084 0.00000 -0.00002 0.00001 -0.00001 -3.14085 D3 3.14083 0.00000 0.00002 0.00000 0.00002 3.14085 D4 0.00076 0.00000 -0.00001 0.00000 -0.00001 0.00074 D5 -0.00127 0.00000 0.00002 0.00000 0.00002 -0.00125 D6 -3.14110 0.00000 -0.00001 0.00001 -0.00001 -3.14111 D7 3.14031 0.00000 0.00002 0.00001 0.00002 3.14034 D8 0.00048 0.00000 -0.00002 0.00001 0.00000 0.00048 D9 0.00324 0.00000 -0.00006 -0.00001 -0.00007 0.00318 D10 -3.13898 0.00000 -0.00005 0.00001 -0.00004 -3.13902 D11 -3.13986 0.00000 -0.00002 -0.00001 -0.00003 -3.13989 D12 0.00110 0.00000 -0.00001 0.00001 -0.00001 0.00110 D13 -0.00377 0.00000 0.00005 0.00001 0.00006 -0.00370 D14 3.13417 0.00000 0.00013 0.00001 0.00014 3.13431 D15 3.13849 0.00000 0.00004 -0.00001 0.00004 3.13853 D16 -0.00675 0.00000 0.00012 -0.00001 0.00011 -0.00664 D17 3.10118 0.00000 0.00066 0.00001 0.00068 3.10186 D18 -0.03200 0.00000 0.00059 0.00003 0.00062 -0.03138 D19 -0.04109 0.00000 0.00068 0.00003 0.00071 -0.04038 D20 3.10892 0.00000 0.00060 0.00005 0.00065 3.10957 D21 0.00184 0.00000 -0.00001 -0.00001 -0.00002 0.00182 D22 3.14149 0.00000 0.00002 -0.00001 0.00001 3.14150 D23 -3.13612 0.00000 -0.00009 -0.00001 -0.00010 -3.13623 D24 0.00352 0.00000 -0.00006 -0.00001 -0.00007 0.00345 D25 0.00074 0.00000 -0.00002 0.00000 -0.00002 0.00072 D26 3.14057 0.00000 0.00001 0.00000 0.00001 3.14058 D27 -3.13890 0.00000 -0.00006 0.00001 -0.00005 -3.13895 D28 0.00093 0.00000 -0.00002 0.00000 -0.00002 0.00091 D29 3.13412 0.00004 0.00007 -0.00004 0.00002 3.13415 D30 -0.01137 -0.00004 0.00007 -0.00003 0.00005 -0.01133 D31 -0.01619 0.00004 0.00015 -0.00006 0.00009 -0.01611 D32 3.12150 -0.00004 0.00015 -0.00004 0.00011 3.12161 D33 -0.06283 -0.00018 0.00000 0.00000 0.00000 -0.06283 D34 3.08092 -0.00009 0.00008 0.00000 0.00007 3.08099 D35 3.08253 -0.00009 -0.00001 -0.00001 -0.00002 3.08251 D36 -0.05691 0.00000 0.00007 -0.00002 0.00005 -0.05685 D37 3.13408 0.00004 0.00004 -0.00004 0.00000 3.13409 D38 -0.01359 0.00004 -0.00003 -0.00006 -0.00009 -0.01368 D39 -0.00974 -0.00005 -0.00004 -0.00004 -0.00007 -0.00981 D40 3.12577 -0.00005 -0.00011 -0.00006 -0.00016 3.12561 D41 -0.01718 0.00000 -0.00059 -0.00010 -0.00070 -0.01788 D42 3.12449 0.00000 -0.00058 -0.00010 -0.00067 3.12382 D43 3.13028 0.00000 -0.00052 -0.00008 -0.00061 3.12967 D44 -0.01123 0.00000 -0.00051 -0.00008 -0.00058 -0.01182 D45 3.13984 0.00000 -0.00005 0.00001 -0.00004 3.13980 D46 -0.00347 0.00000 -0.00011 -0.00001 -0.00012 -0.00359 D47 -0.00184 0.00000 -0.00006 0.00000 -0.00006 -0.00190 D48 3.13804 0.00000 -0.00013 -0.00002 -0.00014 3.13790 D49 -3.14054 0.00000 0.00004 0.00000 0.00004 -3.14050 D50 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D51 0.00113 0.00000 0.00006 0.00000 0.00006 0.00119 D52 -3.14119 0.00000 0.00003 0.00001 0.00004 -3.14115 D53 0.00127 0.00000 0.00002 0.00000 0.00003 0.00130 D54 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14156 D55 -3.13862 0.00000 0.00009 0.00001 0.00010 -3.13852 D56 0.00167 0.00000 0.00005 0.00002 0.00007 0.00175 D57 0.00006 0.00000 0.00002 0.00000 0.00002 0.00007 D58 3.14089 0.00000 -0.00002 0.00000 -0.00001 3.14088 D59 -3.14023 0.00000 0.00005 0.00000 0.00005 -3.14019 D60 0.00061 0.00000 0.00002 0.00000 0.00002 0.00062 D61 -0.00076 0.00000 -0.00002 0.00000 -0.00002 -0.00078 D62 3.14122 0.00000 -0.00002 -0.00001 -0.00003 3.14119 D63 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D64 0.00038 0.00000 0.00002 -0.00002 0.00000 0.00038 D65 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00013 D66 -3.14071 0.00000 0.00001 -0.00001 0.00000 -3.14070 D67 3.14136 0.00000 -0.00002 0.00001 -0.00001 3.14135 D68 0.00050 0.00000 0.00001 0.00000 0.00001 0.00052 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002157 0.001800 NO RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-2.443886D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775615 0.075464 0.130870 2 6 0 2.645564 0.083332 1.517828 3 6 0 1.382557 0.008216 2.137089 4 6 0 0.249041 -0.079573 1.302703 5 6 0 0.378411 -0.086813 -0.081888 6 6 0 1.641518 -0.008982 -0.677740 7 1 0 1.737771 -0.015921 -1.759979 8 1 0 -0.511176 -0.155403 -0.702772 9 1 0 -0.742270 -0.146095 1.741109 10 6 0 1.314521 0.024313 3.598183 11 6 0 0.200430 0.004091 4.366591 12 6 0 0.133438 0.011491 5.820061 13 6 0 1.171490 -0.027663 6.687675 14 6 0 1.106023 -0.011556 8.148904 15 6 0 -0.098681 0.070491 8.877397 16 6 0 -0.094803 0.079494 10.268043 17 6 0 1.109662 0.008584 10.975670 18 6 0 2.312491 -0.071510 10.272884 19 6 0 2.308158 -0.081352 8.879872 20 1 0 3.249846 -0.144829 8.339099 21 1 0 3.256084 -0.126796 10.809441 22 1 0 1.107713 0.016598 12.062168 23 1 0 -1.037187 0.143490 10.805983 24 1 0 -1.046941 0.129446 8.351397 25 1 0 2.182430 -0.082937 6.285133 26 1 0 -0.876856 0.051415 6.223242 27 1 0 -0.769048 -0.016912 3.871998 28 1 0 2.284933 0.064485 4.092173 29 1 0 3.534386 0.150094 2.141302 30 1 0 3.763557 0.135342 -0.318234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.443368 1.408656 0.000000 4 C 2.789410 2.411667 1.410237 0.000000 5 C 2.412092 2.779932 2.437458 1.390641 0.000000 6 C 1.395406 2.416019 2.826768 2.422010 1.398763 7 H 2.158884 3.402639 3.913298 3.405935 2.160758 8 H 3.398714 3.866919 3.417281 2.146068 1.086999 9 H 3.875239 3.402927 2.166911 1.085966 2.140738 10 C 3.762934 2.470432 1.462766 2.532838 3.798891 11 C 4.957621 3.755051 2.523514 3.065416 4.452966 12 C 6.273124 4.982484 3.889035 4.519754 5.907849 13 C 6.750966 5.377038 4.555620 5.463656 6.816118 14 C 8.190482 6.808110 6.018204 6.899965 8.263234 15 C 9.206701 7.854572 6.901427 7.584156 8.973358 16 C 10.535730 9.169291 8.264387 8.973341 10.362078 17 C 10.972218 9.582033 8.842792 9.711577 11.082121 18 C 10.153646 8.762758 8.189157 9.204458 10.533860 19 C 8.762885 7.371612 6.806606 7.851972 9.167176 20 H 8.224867 6.851784 6.478820 7.649834 8.897276 21 H 10.691288 9.314019 8.873444 9.971088 11.265152 22 H 12.047457 10.656103 9.928887 10.794102 12.166374 23 H 11.335789 9.991801 9.001287 9.592521 10.981926 24 H 9.065975 7.767521 6.673438 7.169891 8.555623 25 H 6.184814 4.792634 4.225444 5.344401 6.617663 26 H 7.103388 5.877872 4.669417 5.049406 6.430355 27 H 5.154533 4.148703 2.764045 2.764364 4.117616 28 H 3.991593 2.599551 2.154020 3.456408 4.591352 29 H 2.150149 1.087742 2.156505 3.398454 3.867671 30 H 1.086880 2.150287 3.422562 3.876268 3.400651 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157813 2.488956 0.000000 9 H 3.398835 4.292455 2.454801 0.000000 10 C 4.288537 5.375003 4.675862 2.776356 0.000000 11 C 5.246159 6.316540 5.121549 2.793635 1.353535 12 C 6.670543 7.748009 6.556732 4.174871 2.516319 13 C 7.380421 8.466621 7.580659 5.305188 3.093238 14 C 8.842874 9.929003 8.999345 6.670392 4.555636 15 C 9.712634 10.795082 9.591706 7.168523 5.465288 16 C 11.082996 12.167200 10.981226 8.554455 6.817351 17 C 11.665553 12.751152 11.791523 9.419697 7.380347 18 C 10.971339 12.046708 11.333365 9.062467 6.749575 19 C 9.581107 10.655330 9.989054 7.763456 5.375381 20 H 9.160161 10.212461 9.792897 7.711709 5.123512 21 H 11.600690 12.661275 12.112973 9.910693 7.469587 22 H 12.751112 13.836537 12.868336 10.486809 8.466514 23 H 11.792989 12.869701 11.524646 9.074292 7.582685 24 H 9.421904 10.488836 9.074478 6.623039 5.308540 25 H 6.984244 8.057670 7.489432 5.404259 2.825680 26 H 7.346387 8.400752 6.938744 4.488501 3.419620 27 H 5.148884 6.164682 4.584125 2.134969 2.101888 28 H 4.813674 5.878226 5.555005 3.838725 1.089651 29 H 3.399301 4.298300 4.954660 4.305539 2.658218 30 H 2.157110 2.491048 4.301830 4.962114 4.620436 11 12 13 14 15 11 C 0.000000 12 C 1.455032 0.000000 13 C 2.516227 1.353455 0.000000 14 C 3.889246 2.523879 1.462784 0.000000 15 C 4.521200 3.066703 2.533348 1.410228 0.000000 16 C 5.909313 4.454353 3.799213 2.437421 1.390680 17 C 6.671330 5.247221 4.288593 2.826839 2.422121 18 C 6.273023 4.958104 3.762649 2.443450 2.789498 19 C 4.981920 3.755060 2.469944 1.408657 2.411624 20 H 5.010183 4.010235 2.657158 2.156366 3.398346 21 H 7.131932 5.887610 4.619990 3.422645 3.876359 22 H 7.748885 6.317684 5.375053 3.913365 3.406032 23 H 6.558726 5.123202 4.676324 3.417229 2.146058 24 H 4.177358 2.795508 2.777425 2.167057 1.085979 25 H 2.759837 2.103230 1.089538 2.153460 3.456419 26 H 2.147076 1.088504 2.101826 2.764769 2.765947 27 H 1.088555 2.147146 3.419626 4.669888 5.050847 28 H 2.103356 2.759952 2.825752 4.225243 5.346028 29 H 4.011046 5.011878 5.126829 6.481849 7.653789 30 H 5.887333 7.132445 7.471823 8.875612 9.974002 16 17 18 19 20 16 C 0.000000 17 C 1.398749 0.000000 18 C 2.412030 1.395393 0.000000 19 C 2.779767 2.415956 1.393053 0.000000 20 H 3.867535 3.399328 2.150241 1.087770 0.000000 21 H 3.400604 2.157102 1.086884 2.150317 2.470416 22 H 2.160760 1.086529 2.158886 3.402596 4.298376 23 H 1.086997 2.157766 3.398641 3.866753 4.954523 24 H 2.140700 3.398875 3.875343 3.403000 4.305549 25 H 4.590832 4.812519 3.989887 2.597784 2.315595 26 H 4.119807 5.151083 5.156224 4.149653 4.641662 27 H 6.432208 7.347949 7.104239 5.878108 6.010230 28 H 6.618514 6.983331 6.182268 4.789976 4.360188 29 H 8.900557 9.162170 8.225859 6.853141 6.211330 30 H 11.267622 11.602219 10.692060 9.315058 8.677085 21 22 23 24 25 21 H 0.000000 22 H 2.491061 0.000000 23 H 4.301772 2.488915 0.000000 24 H 4.962224 4.292446 2.454646 0.000000 25 H 4.650163 5.876993 5.554753 3.839711 0.000000 26 H 6.176258 6.167072 4.586469 2.136366 3.062859 27 H 8.021339 8.402514 6.941021 4.490396 3.812978 28 H 6.789801 8.056609 7.491192 5.408011 2.200298 29 H 8.677024 10.214212 9.796735 7.717140 4.365023 30 H 11.142324 12.662620 12.115915 9.914808 6.793531 26 27 28 29 30 26 H 0.000000 27 H 2.354706 0.000000 28 H 3.812943 3.062989 0.000000 29 H 6.010909 4.641416 2.318267 0.000000 30 H 8.020685 6.174604 4.652208 2.470234 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3540853 0.1526522 0.1434207 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2305302681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000003 0.000043 0.000001 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111021071 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000672 0.000001604 0.000000520 2 6 -0.000000035 0.000001755 -0.000000340 3 6 0.000000530 -0.000000043 0.000000268 4 6 0.000000098 -0.000001701 -0.000000001 5 6 0.000000829 -0.000001622 -0.000000077 6 6 0.000000624 0.000000110 0.000000000 7 1 0.000000686 0.000000097 0.000000048 8 1 0.000000655 -0.000002835 -0.000000090 9 1 0.000000458 -0.000002879 -0.000000163 10 6 -0.000004090 0.000174222 -0.000001232 11 6 0.000002524 -0.000371778 0.000001447 12 6 0.000009247 0.000368947 -0.000000891 13 6 -0.000007936 -0.000173842 -0.000000321 14 6 -0.000000177 0.000000042 0.000000610 15 6 -0.000000288 -0.000001297 -0.000000210 16 6 -0.000000726 -0.000001260 -0.000000045 17 6 -0.000000502 0.000000578 -0.000000159 18 6 -0.000000712 0.000002075 0.000000085 19 6 -0.000000109 0.000002024 0.000000282 20 1 -0.000000102 0.000003118 0.000000223 21 1 -0.000000286 0.000003465 0.000000185 22 1 -0.000000584 0.000000606 -0.000000049 23 1 -0.000000743 -0.000002395 -0.000000342 24 1 -0.000000517 -0.000002628 -0.000000248 25 1 0.000000122 0.000001505 0.000000376 26 1 -0.000000169 -0.000002725 -0.000000175 27 1 0.000000243 -0.000002637 -0.000000214 28 1 -0.000000044 0.000001562 0.000000076 29 1 0.000000082 0.000002868 0.000000279 30 1 0.000000250 0.000003065 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371778 RMS 0.000061029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000174465 RMS 0.000020529 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.79D-09 DEPred=-2.44D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.90D-03 DXMaxT set to 6.75D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00107 0.00131 0.01275 0.01705 0.01794 Eigenvalues --- 0.01946 0.02005 0.02043 0.02081 0.02134 Eigenvalues --- 0.02141 0.02153 0.02182 0.02211 0.02244 Eigenvalues --- 0.02333 0.02414 0.02478 0.02565 0.02584 Eigenvalues --- 0.02622 0.02683 0.02721 0.02769 0.02794 Eigenvalues --- 0.02843 0.11810 0.11945 0.12193 0.12523 Eigenvalues --- 0.13124 0.13507 0.13936 0.14278 0.14625 Eigenvalues --- 0.15441 0.15535 0.15803 0.15900 0.15990 Eigenvalues --- 0.16975 0.19100 0.20318 0.20822 0.21222 Eigenvalues --- 0.21882 0.22016 0.22273 0.22601 0.22991 Eigenvalues --- 0.23371 0.25379 0.32544 0.33007 0.33456 Eigenvalues --- 0.34822 0.34978 0.35075 0.35096 0.35121 Eigenvalues --- 0.35158 0.35189 0.35210 0.35214 0.35229 Eigenvalues --- 0.35323 0.35365 0.35469 0.35715 0.37003 Eigenvalues --- 0.38405 0.41758 0.42196 0.42357 0.42724 Eigenvalues --- 0.44736 0.45617 0.46611 0.47792 0.48599 Eigenvalues --- 0.48727 0.58665 0.592401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.96503149D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01082 0.00720 -0.03081 0.01087 0.00191 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R2 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.66197 0.00000 0.00000 0.00000 0.00000 2.66197 R5 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R6 2.66496 0.00000 0.00000 0.00000 0.00000 2.66496 R7 2.76423 0.00000 0.00000 0.00000 0.00000 2.76423 R8 2.62793 0.00000 0.00000 0.00000 0.00000 2.62793 R9 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R10 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55781 0.00000 0.00000 0.00000 0.00000 2.55781 R14 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R15 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 R16 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R17 2.55766 0.00000 0.00000 0.00000 0.00000 2.55766 R18 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R19 2.76426 0.00000 0.00000 0.00000 0.00000 2.76426 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.66495 0.00000 0.00000 0.00000 0.00000 2.66494 R22 2.66198 0.00000 0.00000 0.00000 0.00000 2.66198 R23 2.62801 0.00000 0.00000 0.00000 0.00000 2.62800 R24 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R25 2.64325 0.00000 0.00000 0.00000 0.00000 2.64325 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A2 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A3 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A4 2.11892 0.00000 0.00000 0.00000 0.00000 2.11892 A5 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A6 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A7 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A8 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A9 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A10 2.11138 0.00000 0.00000 0.00000 0.00000 2.11138 A11 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A12 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A13 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A14 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A15 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A16 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A17 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A18 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A19 2.22078 0.00000 0.00000 0.00000 0.00000 2.22078 A20 1.99524 0.00000 0.00000 0.00000 0.00000 1.99524 A21 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 A22 2.22046 0.00000 0.00000 0.00000 0.00000 2.22046 A23 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A24 1.99650 0.00000 0.00000 0.00000 0.00000 1.99650 A25 2.22042 0.00000 0.00000 0.00000 0.00000 2.22043 A26 1.99646 0.00000 0.00000 0.00000 0.00000 1.99645 A27 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A28 2.22146 0.00000 0.00000 0.00000 0.00000 2.22145 A29 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99451 A31 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A32 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A33 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A34 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A35 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A36 2.07879 0.00000 0.00000 0.00000 0.00000 2.07879 A37 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A38 2.08614 0.00000 0.00000 0.00000 0.00000 2.08614 A39 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A40 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A43 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A45 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A46 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A47 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A48 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 D1 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D2 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D3 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D4 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D5 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D6 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D7 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D8 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D9 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D10 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D11 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D12 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D13 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D14 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D15 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D16 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D17 3.10186 0.00000 0.00000 0.00001 0.00001 3.10186 D18 -0.03138 0.00000 0.00000 0.00001 0.00001 -0.03137 D19 -0.04038 0.00000 0.00000 0.00001 0.00001 -0.04037 D20 3.10957 0.00000 0.00000 0.00001 0.00001 3.10958 D21 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D22 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00345 0.00000 0.00000 0.00000 0.00000 0.00345 D25 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D26 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D27 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D28 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D29 3.13415 0.00004 0.00000 0.00000 0.00000 3.13415 D30 -0.01133 -0.00004 0.00000 0.00000 0.00000 -0.01133 D31 -0.01611 0.00004 0.00000 0.00000 0.00000 -0.01611 D32 3.12161 -0.00004 0.00000 0.00000 0.00000 3.12161 D33 -0.06283 -0.00017 0.00000 0.00000 0.00000 -0.06283 D34 3.08099 -0.00009 0.00000 0.00000 0.00000 3.08099 D35 3.08251 -0.00009 0.00000 0.00000 0.00000 3.08251 D36 -0.05685 0.00000 0.00001 0.00000 0.00000 -0.05685 D37 3.13409 0.00004 0.00000 0.00000 0.00000 3.13409 D38 -0.01368 0.00004 0.00000 0.00000 0.00000 -0.01368 D39 -0.00981 -0.00004 0.00000 0.00000 0.00000 -0.00981 D40 3.12561 -0.00004 -0.00001 0.00000 0.00000 3.12560 D41 -0.01788 0.00000 -0.00003 0.00000 -0.00003 -0.01790 D42 3.12382 0.00000 -0.00003 0.00000 -0.00002 3.12380 D43 3.12967 0.00000 -0.00002 0.00000 -0.00002 3.12965 D44 -0.01182 0.00000 -0.00002 0.00000 -0.00002 -0.01184 D45 3.13980 0.00000 0.00000 0.00000 0.00000 3.13979 D46 -0.00359 0.00000 -0.00001 0.00000 0.00000 -0.00359 D47 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D48 3.13790 0.00000 -0.00001 0.00000 -0.00001 3.13790 D49 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D50 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D51 0.00119 0.00000 0.00000 0.00000 0.00000 0.00120 D52 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D53 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D54 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D55 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13852 D56 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D57 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D58 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D59 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D61 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D62 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D63 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D64 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D65 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D66 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D67 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D68 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.090945D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4628 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R9 R(4,9) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.455 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0886 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3535 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0885 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4628 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0895 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4102 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4087 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0932 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7318 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1751 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4052 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6521 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6382 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7001 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.6616 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9733 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9125 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1139 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5207 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.5314 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9478 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.369 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3698 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2611 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2415 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.3187 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.4382 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.2228 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.3858 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.3911 -DE/DX = 0.0 ! ! A25 A(11,12,13) 127.2208 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.3885 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.3905 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.28 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.4418 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.2773 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.704 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6606 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6354 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.968 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9258 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.106 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.528 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5273 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9447 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3659 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2628 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3713 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0898 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1751 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7352 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.4128 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9277 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6595 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0428 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9576 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9573 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0425 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0717 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9723 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9282 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0276 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1822 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.8526 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9025 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) 0.0628 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2123 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.583 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8244 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.3803 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 177.7233 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -1.7979 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -2.3137 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 178.1651 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1044 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9946 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.6925 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.1977 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0412 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9419 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.8486 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0521 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.5734 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) -0.649 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) -0.9228 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) 178.8549 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) -3.6 -DE/DX = -0.0002 ! ! D34 D(10,11,12,26) 176.5277 -DE/DX = -0.0001 ! ! D35 D(27,11,12,13) 176.6147 -DE/DX = -0.0001 ! ! D36 D(27,11,12,26) -3.2575 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.5699 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) -0.7837 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) -0.5623 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) 179.0841 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) -1.0243 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 178.9817 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) 179.3168 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) -0.6772 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.897 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) -0.2054 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) -0.1089 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) 179.7886 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -179.9372 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0195 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) 0.0685 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) -179.9748 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 0.0744 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) 179.9984 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) -179.824 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) 0.1 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0043 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) 179.9593 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) -179.9194 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0356 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) -0.0447 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) 179.9767 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) -179.9996 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) 0.0218 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0073 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -179.9491 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) 179.986 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) 0.0296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01253321 RMS(Int)= 0.00369631 Iteration 2 RMS(Cart)= 0.00015858 RMS(Int)= 0.00369599 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00369599 Iteration 1 RMS(Cart)= 0.00637290 RMS(Int)= 0.00187989 Iteration 2 RMS(Cart)= 0.00324184 RMS(Int)= 0.00210166 Iteration 3 RMS(Cart)= 0.00164901 RMS(Int)= 0.00235454 Iteration 4 RMS(Cart)= 0.00083872 RMS(Int)= 0.00250845 Iteration 5 RMS(Cart)= 0.00042657 RMS(Int)= 0.00259197 Iteration 6 RMS(Cart)= 0.00021695 RMS(Int)= 0.00263566 Iteration 7 RMS(Cart)= 0.00011033 RMS(Int)= 0.00265817 Iteration 8 RMS(Cart)= 0.00005611 RMS(Int)= 0.00266970 Iteration 9 RMS(Cart)= 0.00002854 RMS(Int)= 0.00267558 Iteration 10 RMS(Cart)= 0.00001451 RMS(Int)= 0.00267857 Iteration 11 RMS(Cart)= 0.00000738 RMS(Int)= 0.00268010 Iteration 12 RMS(Cart)= 0.00000375 RMS(Int)= 0.00268087 Iteration 13 RMS(Cart)= 0.00000191 RMS(Int)= 0.00268127 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00268147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777231 0.049273 0.131779 2 6 0 2.646952 0.054109 1.518730 3 6 0 1.382405 0.003657 2.137389 4 6 0 0.247490 -0.056140 1.302388 5 6 0 0.377101 -0.060343 -0.082194 6 6 0 1.641801 -0.007278 -0.677432 7 1 0 1.738214 -0.011738 -1.759670 8 1 0 -0.513586 -0.107107 -0.703560 9 1 0 -0.745179 -0.103099 1.740289 10 6 0 1.314284 0.015071 3.598524 11 6 0 0.199759 0.015653 4.366591 12 6 0 0.132571 -0.000127 5.820001 13 6 0 1.171468 -0.018468 6.687314 14 6 0 1.106023 -0.007027 8.148590 15 6 0 -0.100031 0.047052 8.877505 16 6 0 -0.096010 0.053061 10.268167 17 6 0 1.109916 0.006936 10.975392 18 6 0 2.314060 -0.045287 10.272188 19 6 0 2.309601 -0.052140 8.879159 20 1 0 3.252338 -0.093819 8.338056 21 1 0 3.258787 -0.081116 10.808431 22 1 0 1.108060 0.012502 12.061905 23 1 0 -1.039455 0.095251 10.806436 24 1 0 -1.049501 0.086429 8.351827 25 1 0 2.183296 -0.050714 6.284447 26 1 0 -0.877766 0.032071 6.223769 27 1 0 -0.769581 0.002352 3.871456 28 1 0 2.285205 0.032223 4.092896 29 1 0 3.536834 0.099051 2.142679 30 1 0 3.766391 0.089711 -0.316849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.443377 1.408674 0.000000 4 C 2.789449 2.411716 1.410260 0.000000 5 C 2.412141 2.779978 2.437474 1.390641 0.000000 6 C 1.395429 2.416035 2.826769 2.422019 1.398781 7 H 2.158902 3.402653 3.913299 3.405940 2.160768 8 H 3.398783 3.866984 3.417315 2.146080 1.087017 9 H 3.875292 3.402992 2.166956 1.085981 2.140744 10 C 3.762938 2.470439 1.462766 2.532856 3.798905 11 C 4.957633 3.755069 2.523517 3.065416 4.452967 12 C 6.273160 4.982568 3.888924 4.519422 5.907565 13 C 6.749674 5.375554 4.554866 5.463752 6.816084 14 C 8.189344 6.806852 6.017560 6.899998 8.263169 15 C 9.206865 7.854778 6.901352 7.583787 8.973037 16 C 10.535743 9.169323 8.264242 8.973021 10.361789 17 C 10.971128 9.580875 8.842203 9.711579 11.082046 18 C 10.151421 8.760349 8.188121 9.204789 10.534005 19 C 8.760457 7.368922 6.805459 7.852374 9.167359 20 H 8.221264 6.847743 6.477223 7.650566 8.897681 21 H 10.688301 9.310809 8.872145 9.971629 11.265445 22 H 12.046385 10.654974 9.928311 10.794096 12.166296 23 H 11.336556 9.992636 9.001454 9.591980 10.981489 24 H 9.067218 7.768914 6.673849 7.169178 8.555083 25 H 6.182076 4.789365 4.224035 5.344931 6.617896 26 H 7.104340 5.878905 4.669870 5.049157 6.430273 27 H 5.154344 4.148578 2.763700 2.763688 4.117057 28 H 3.991594 2.599552 2.154036 3.456446 4.591383 29 H 2.150161 1.087760 2.156547 3.398523 3.867736 30 H 1.086895 2.150293 3.422583 3.876321 3.400715 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 2.157856 2.488990 0.000000 9 H 3.398857 4.292470 2.454801 0.000000 10 C 4.288538 5.375005 4.675891 2.776398 0.000000 11 C 5.246158 6.316539 5.121558 2.793648 1.353549 12 C 6.670417 7.747879 6.556356 4.174338 2.516275 13 C 7.379757 8.465978 7.581047 5.306011 3.092272 14 C 8.842268 9.928408 8.999650 6.671019 4.554883 15 C 9.712556 10.795003 9.591225 7.167888 5.465250 16 C 11.082859 12.167063 10.980838 8.553976 6.817222 17 C 11.664965 12.750565 11.791805 9.420223 7.379703 18 C 10.970303 12.045677 11.334304 9.063972 6.748407 19 C 9.580000 10.654238 9.990090 7.765162 5.374038 20 H 9.158621 10.210944 9.794548 7.714322 5.121629 21 H 11.599359 12.659941 12.114347 9.912791 7.468139 22 H 12.750529 13.835954 12.868610 10.487308 8.465894 23 H 11.793170 12.869884 11.523779 9.073090 7.582909 24 H 9.422282 10.489202 9.073295 6.621251 5.309093 25 H 6.983041 8.056515 7.490567 5.406300 2.823773 26 H 7.346860 8.401225 6.938291 4.487477 3.420130 27 H 5.148518 6.164318 4.583479 2.133914 2.101701 28 H 4.813684 5.878236 5.555054 3.838788 1.089672 29 H 3.399336 4.298329 4.954744 4.305627 2.658245 30 H 2.157153 2.491089 4.301917 4.962182 4.620448 11 12 13 14 15 11 C 0.000000 12 C 1.455048 0.000000 13 C 2.516175 1.353468 0.000000 14 C 3.889131 2.523883 1.462785 0.000000 15 C 4.520974 3.066702 2.533365 1.410252 0.000000 16 C 5.909101 4.454353 3.799227 2.437437 1.390681 17 C 6.671185 5.247219 4.288595 2.826839 2.422129 18 C 6.272962 4.958115 3.762653 2.443458 2.789535 19 C 4.981897 3.755078 2.469952 1.408675 2.411673 20 H 5.010265 4.010278 2.657188 2.156408 3.398416 21 H 7.131922 5.887633 4.620003 3.422665 3.876411 22 H 7.748734 6.317682 5.375055 3.913365 3.406036 23 H 6.558475 5.123209 4.676353 3.417263 2.146070 24 H 4.177052 2.795520 2.777465 2.167101 1.085994 25 H 2.759890 2.103270 1.089559 2.153475 3.456457 26 H 2.147194 1.088507 2.101616 2.764396 2.765395 27 H 1.088557 2.147257 3.420111 4.670316 5.050824 28 H 2.103394 2.760031 2.823824 4.223821 5.346219 29 H 4.011086 5.012140 5.124693 6.480051 7.654239 30 H 5.887356 7.132576 7.470182 8.874151 9.974326 16 17 18 19 20 16 C 0.000000 17 C 1.398768 0.000000 18 C 2.412079 1.395416 0.000000 19 C 2.779815 2.415973 1.393053 0.000000 20 H 3.867601 3.399362 2.150253 1.087788 0.000000 21 H 3.400669 2.157146 1.086899 2.150322 2.470416 22 H 2.160770 1.086529 2.158903 3.402610 4.298405 23 H 1.087015 2.157809 3.398711 3.866819 4.954607 24 H 2.140705 3.398896 3.875394 3.403065 4.305636 25 H 4.590864 4.812529 3.989888 2.597785 2.315604 26 H 4.119312 5.150672 5.155912 4.149397 4.641532 27 H 6.432276 7.348362 7.104962 5.878896 6.011289 28 H 6.618503 6.982170 6.179846 4.787069 4.355757 29 H 8.900743 9.160526 8.222222 6.849024 6.204904 30 H 11.267743 11.600793 10.689022 9.311762 8.672099 21 22 23 24 25 21 H 0.000000 22 H 2.491102 0.000000 23 H 4.301859 2.488949 0.000000 24 H 4.962290 4.292461 2.454645 0.000000 25 H 4.650165 5.877002 5.554801 3.839772 0.000000 26 H 6.176002 6.166662 4.585953 2.135668 3.062783 27 H 8.022240 8.402922 6.940850 4.489894 3.813768 28 H 6.786687 8.055506 7.491926 5.409408 2.195486 29 H 8.672083 10.212614 9.798118 7.719337 4.359901 30 H 11.138163 12.661210 12.117081 9.916591 6.789920 26 27 28 29 30 26 H 0.000000 27 H 2.354987 0.000000 28 H 3.813792 3.062947 0.000000 29 H 6.012361 4.641469 2.318273 0.000000 30 H 8.021920 6.174510 4.652211 2.470235 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3537631 0.1526923 0.1434190 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2466918877 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000086 -0.001312 -0.000001 Rot= 1.000000 0.000068 -0.000001 0.000003 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110959404 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010770 -0.000017970 -0.000011636 2 6 0.000002228 -0.000010831 -0.000007557 3 6 -0.000005513 0.000219614 0.000012565 4 6 0.000008771 -0.000005148 0.000008073 5 6 0.000005309 -0.000016107 0.000002822 6 6 0.000006876 0.000004413 0.000008426 7 1 0.000000848 0.000001954 0.000000353 8 1 0.000011920 -0.000003778 0.000004575 9 1 0.000014507 0.000022968 -0.000003187 10 6 0.000006882 0.000680377 -0.000030108 11 6 -0.000001632 -0.003065569 -0.000035496 12 6 0.000053193 0.003052749 0.000046576 13 6 -0.000008714 -0.000672636 0.000027139 14 6 -0.000004112 -0.000222906 -0.000019674 15 6 0.000006368 0.000009664 -0.000001500 16 6 0.000007537 0.000019145 0.000001097 17 6 0.000002912 -0.000004623 -0.000005719 18 6 -0.000009230 0.000015001 0.000004649 19 6 -0.000003645 0.000008519 0.000003043 20 1 -0.000013207 0.000000308 0.000002375 21 1 -0.000011516 0.000003875 -0.000002007 22 1 -0.000000270 -0.000000815 -0.000000180 23 1 0.000012314 -0.000002918 -0.000004320 24 1 0.000005582 -0.000027883 0.000011640 25 1 -0.000015515 0.000099737 0.000044233 26 1 -0.000020436 -0.000626027 -0.000038748 27 1 -0.000020557 0.000622231 0.000026718 28 1 0.000000069 -0.000093267 -0.000041705 29 1 -0.000009351 0.000007806 -0.000004928 30 1 -0.000010847 0.000002115 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065569 RMS 0.000477827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789347 RMS 0.000133424 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00107 0.00131 0.01276 0.01705 0.01794 Eigenvalues --- 0.01946 0.02005 0.02043 0.02081 0.02134 Eigenvalues --- 0.02141 0.02153 0.02182 0.02211 0.02244 Eigenvalues --- 0.02332 0.02414 0.02478 0.02565 0.02585 Eigenvalues --- 0.02622 0.02683 0.02722 0.02768 0.02794 Eigenvalues --- 0.02843 0.11791 0.11945 0.12192 0.12523 Eigenvalues --- 0.13123 0.13505 0.13933 0.14276 0.14624 Eigenvalues --- 0.15440 0.15531 0.15803 0.15900 0.15990 Eigenvalues --- 0.16975 0.19100 0.20319 0.20823 0.21223 Eigenvalues --- 0.21882 0.22016 0.22273 0.22602 0.22991 Eigenvalues --- 0.23371 0.25379 0.32545 0.33008 0.33456 Eigenvalues --- 0.34822 0.34978 0.35075 0.35096 0.35121 Eigenvalues --- 0.35158 0.35189 0.35210 0.35214 0.35229 Eigenvalues --- 0.35323 0.35365 0.35469 0.35715 0.37003 Eigenvalues --- 0.38405 0.41758 0.42197 0.42357 0.42724 Eigenvalues --- 0.44736 0.45617 0.46611 0.47792 0.48599 Eigenvalues --- 0.48727 0.58664 0.592401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03821398D-04 EMin= 1.06647340D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05743710 RMS(Int)= 0.00089686 Iteration 2 RMS(Cart)= 0.00155044 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002155 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00004 0.00004 2.63255 R2 2.63698 -0.00002 0.00000 -0.00011 -0.00011 2.63687 R3 2.05393 -0.00001 0.00000 -0.00004 -0.00004 2.05389 R4 2.66201 0.00000 0.00000 0.00007 0.00007 2.66208 R5 2.05557 -0.00001 0.00000 0.00002 0.00002 2.05558 R6 2.66501 -0.00003 0.00000 -0.00004 -0.00004 2.66496 R7 2.76423 -0.00001 0.00000 -0.00001 -0.00001 2.76422 R8 2.62793 -0.00001 0.00000 -0.00011 -0.00011 2.62782 R9 2.05221 -0.00002 0.00000 -0.00012 -0.00012 2.05209 R10 2.64331 -0.00001 0.00000 0.00002 0.00002 2.64334 R11 2.05416 -0.00001 0.00000 -0.00001 -0.00001 2.05416 R12 2.05325 0.00000 0.00000 -0.00001 -0.00001 2.05324 R13 2.55784 0.00005 0.00000 0.00011 0.00011 2.55794 R14 2.05918 -0.00002 0.00000 -0.00003 -0.00003 2.05915 R15 2.74964 0.00005 0.00000 -0.00002 -0.00002 2.74962 R16 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 R17 2.55768 0.00003 0.00000 -0.00007 -0.00007 2.55761 R18 2.05698 -0.00001 0.00000 -0.00016 -0.00016 2.05682 R19 2.76426 -0.00001 0.00000 -0.00001 -0.00001 2.76425 R20 2.05897 -0.00003 0.00000 -0.00010 -0.00010 2.05887 R21 2.66499 -0.00001 0.00000 0.00006 0.00006 2.66505 R22 2.66201 -0.00001 0.00000 0.00001 0.00001 2.66202 R23 2.62801 0.00000 0.00000 0.00001 0.00001 2.62802 R24 2.05223 -0.00001 0.00000 0.00002 0.00002 2.05225 R25 2.64329 -0.00002 0.00000 -0.00003 -0.00003 2.64326 R26 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R27 2.63695 -0.00002 0.00000 -0.00003 -0.00003 2.63692 R28 2.05324 0.00000 0.00000 -0.00001 -0.00001 2.05324 R29 2.63249 0.00000 0.00000 -0.00003 -0.00003 2.63245 R30 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R31 2.05562 -0.00001 0.00000 -0.00002 -0.00002 2.05560 A1 2.09601 0.00000 0.00000 0.00007 0.00007 2.09609 A2 2.08970 0.00000 0.00000 -0.00007 -0.00007 2.08963 A3 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A4 2.11891 0.00000 0.00000 0.00006 0.00006 2.11897 A5 2.08832 0.00000 0.00000 -0.00006 -0.00006 2.08826 A6 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A7 2.05319 -0.00001 0.00000 -0.00019 -0.00020 2.05300 A8 2.07170 0.00003 0.00000 0.00020 0.00020 2.07189 A9 2.15830 -0.00002 0.00000 0.00000 0.00000 2.15829 A10 2.11138 0.00001 0.00000 0.00015 0.00015 2.11152 A11 2.09289 -0.00001 0.00000 0.00002 0.00002 2.09291 A12 2.07892 0.00000 0.00000 -0.00016 -0.00016 2.07876 A13 2.10347 0.00000 0.00000 0.00005 0.00005 2.10352 A14 2.08621 0.00000 0.00000 -0.00004 -0.00004 2.08617 A15 2.09350 -0.00001 0.00000 0.00000 0.00000 2.09350 A16 2.08340 -0.00001 0.00000 -0.00012 -0.00012 2.08328 A17 2.10084 0.00000 0.00000 0.00007 0.00007 2.10091 A18 2.09894 0.00000 0.00000 0.00005 0.00005 2.09899 A19 2.22077 -0.00003 0.00000 -0.00027 -0.00028 2.22048 A20 1.99524 -0.00002 0.00000 -0.00026 -0.00027 1.99496 A21 2.06715 0.00006 0.00000 0.00060 0.00059 2.06774 A22 2.22034 0.00017 0.00000 0.00145 0.00135 2.22169 A23 2.06590 -0.00005 0.00000 0.00002 -0.00009 2.06581 A24 1.99664 -0.00011 0.00000 -0.00086 -0.00096 1.99568 A25 2.22030 0.00016 0.00000 0.00141 0.00130 2.22160 A26 1.99661 -0.00010 0.00000 -0.00072 -0.00083 1.99578 A27 2.06594 -0.00003 0.00000 -0.00003 -0.00014 2.06580 A28 2.22144 0.00001 0.00000 -0.00009 -0.00010 2.22134 A29 2.06722 0.00003 0.00000 0.00051 0.00050 2.06772 A30 1.99451 -0.00004 0.00000 -0.00038 -0.00039 1.99412 A31 2.15904 0.00003 0.00000 0.00030 0.00030 2.15934 A32 2.07101 -0.00001 0.00000 -0.00018 -0.00018 2.07083 A33 2.05314 -0.00001 0.00000 -0.00012 -0.00012 2.05302 A34 2.11128 0.00000 0.00000 -0.00001 -0.00001 2.11128 A35 2.09312 0.00001 0.00000 0.00027 0.00027 2.09339 A36 2.07878 -0.00001 0.00000 -0.00026 -0.00026 2.07852 A37 2.10360 0.00001 0.00000 0.00010 0.00010 2.10370 A38 2.08614 0.00000 0.00000 -0.00003 -0.00003 2.08611 A39 2.09345 -0.00001 0.00000 -0.00007 -0.00007 2.09337 A40 2.08335 -0.00001 0.00000 -0.00010 -0.00010 2.08325 A41 2.09897 0.00000 0.00000 0.00006 0.00006 2.09903 A42 2.10087 0.00000 0.00000 0.00003 0.00003 2.10090 A43 2.09596 0.00000 0.00000 0.00002 0.00002 2.09597 A44 2.09747 0.00000 0.00000 -0.00003 -0.00003 2.09744 A45 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A46 2.11904 0.00001 0.00000 0.00011 0.00011 2.11915 A47 2.07570 -0.00001 0.00000 -0.00015 -0.00015 2.07555 A48 2.08845 0.00000 0.00000 0.00004 0.00004 2.08848 D1 -0.00075 0.00000 0.00000 0.00098 0.00098 0.00023 D2 -3.14085 0.00000 0.00000 -0.00062 -0.00062 -3.14148 D3 3.14085 0.00000 0.00000 0.00078 0.00078 -3.14155 D4 0.00074 0.00000 0.00000 -0.00082 -0.00082 -0.00008 D5 -0.00125 0.00000 0.00000 0.00103 0.00103 -0.00022 D6 -3.14111 0.00000 0.00000 -0.00061 -0.00061 3.14147 D7 3.14034 0.00000 0.00000 0.00123 0.00123 3.14157 D8 0.00048 0.00000 0.00000 -0.00041 -0.00041 0.00007 D9 0.00318 -0.00001 0.00000 -0.00330 -0.00330 -0.00012 D10 -3.13902 -0.00002 0.00000 -0.00244 -0.00244 -3.14146 D11 -3.13989 0.00000 0.00000 -0.00171 -0.00171 3.14159 D12 0.00110 -0.00002 0.00000 -0.00085 -0.00085 0.00024 D13 -0.00370 0.00001 0.00000 0.00371 0.00371 0.00000 D14 3.13432 0.00001 0.00000 0.00724 0.00724 3.14156 D15 3.13853 0.00002 0.00000 0.00281 0.00281 3.14133 D16 -0.00664 0.00003 0.00000 0.00634 0.00634 -0.00029 D17 3.10186 0.00002 0.00000 0.04232 0.04232 -3.13900 D18 -0.03137 0.00005 0.00000 0.03363 0.03363 0.00226 D19 -0.04037 0.00000 0.00000 0.04323 0.04323 0.00286 D20 3.10958 0.00003 0.00000 0.03454 0.03454 -3.13907 D21 0.00182 0.00000 0.00000 -0.00182 -0.00182 0.00001 D22 3.14150 0.00000 0.00000 0.00012 0.00012 -3.14156 D23 -3.13623 -0.00001 0.00000 -0.00533 -0.00533 -3.14155 D24 0.00345 0.00000 0.00000 -0.00339 -0.00339 0.00006 D25 0.00072 0.00000 0.00000 -0.00062 -0.00062 0.00010 D26 3.14058 0.00000 0.00000 0.00102 0.00102 -3.14159 D27 -3.13895 0.00000 0.00000 -0.00257 -0.00257 -3.14152 D28 0.00091 0.00000 0.00000 -0.00093 -0.00093 -0.00002 D29 3.11817 0.00055 0.00000 0.02359 0.02359 -3.14142 D30 0.00465 -0.00022 0.00000 -0.00470 -0.00471 -0.00006 D31 -0.03208 0.00051 0.00000 0.03259 0.03260 0.00052 D32 3.13758 -0.00026 0.00000 0.00430 0.00430 -3.14131 D33 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000 D34 3.11296 -0.00004 0.00000 0.02822 0.02822 3.14118 D35 3.11447 -0.00004 0.00000 0.02735 0.02735 -3.14137 D36 -0.05575 0.00071 0.00000 0.05557 0.05556 -0.00019 D37 3.11812 0.00055 0.00000 0.02401 0.02401 -3.14106 D38 -0.02965 0.00051 0.00000 0.03157 0.03157 0.00192 D39 0.00616 -0.00022 0.00000 -0.00519 -0.00519 0.00096 D40 3.14157 -0.00026 0.00000 0.00237 0.00237 -3.13924 D41 -0.01790 -0.00001 0.00000 0.03130 0.03130 0.01340 D42 3.12380 0.00001 0.00000 0.03063 0.03063 -3.12876 D43 3.12965 0.00003 0.00000 0.02401 0.02401 -3.12953 D44 -0.01184 0.00005 0.00000 0.02334 0.02334 0.01150 D45 3.13979 0.00002 0.00000 0.00215 0.00215 -3.14124 D46 -0.00359 0.00003 0.00000 0.00503 0.00503 0.00145 D47 -0.00190 0.00000 0.00000 0.00281 0.00281 0.00091 D48 3.13790 0.00001 0.00000 0.00570 0.00570 -3.13959 D49 -3.14050 -0.00002 0.00000 -0.00163 -0.00163 3.14106 D50 0.00034 -0.00001 0.00000 -0.00045 -0.00045 -0.00011 D51 0.00120 0.00000 0.00000 -0.00226 -0.00226 -0.00106 D52 -3.14115 0.00000 0.00000 -0.00108 -0.00108 3.14096 D53 0.00130 0.00000 0.00000 -0.00156 -0.00156 -0.00026 D54 3.14156 0.00000 0.00000 0.00018 0.00018 -3.14144 D55 -3.13852 -0.00001 0.00000 -0.00442 -0.00442 3.14025 D56 0.00175 0.00000 0.00000 -0.00269 -0.00269 -0.00094 D57 0.00007 0.00000 0.00000 -0.00035 -0.00035 -0.00028 D58 3.14088 0.00000 0.00000 0.00094 0.00094 -3.14137 D59 -3.14018 0.00000 0.00000 -0.00209 -0.00209 3.14091 D60 0.00062 0.00000 0.00000 -0.00080 -0.00080 -0.00018 D61 -0.00078 0.00000 0.00000 0.00091 0.00091 0.00013 D62 3.14118 0.00000 0.00000 0.00077 0.00077 -3.14123 D63 -3.14159 0.00000 0.00000 -0.00038 -0.00038 3.14122 D64 0.00038 0.00000 0.00000 -0.00052 -0.00052 -0.00014 D65 0.00013 0.00000 0.00000 0.00043 0.00043 0.00056 D66 -3.14070 0.00000 0.00000 -0.00076 -0.00076 -3.14146 D67 3.14135 0.00000 0.00000 0.00057 0.00057 -3.14126 D68 0.00052 0.00000 0.00000 -0.00062 -0.00062 -0.00010 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.221449 0.001800 NO RMS Displacement 0.057775 0.001200 NO Predicted change in Energy=-5.281373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776505 -0.013594 0.128298 2 6 0 2.648387 -0.012144 1.515480 3 6 0 1.383691 -0.003189 2.135910 4 6 0 0.246308 0.004444 1.302201 5 6 0 0.373778 0.003140 -0.082528 6 6 0 1.638758 -0.005820 -0.679497 7 1 0 1.733461 -0.006799 -1.761891 8 1 0 -0.518930 0.009170 -0.702719 9 1 0 -0.746900 0.011434 1.741185 10 6 0 1.317854 -0.001972 3.597189 11 6 0 0.204263 0.003237 4.366691 12 6 0 0.137015 0.004652 5.820169 13 6 0 1.174745 0.001041 6.689006 14 6 0 1.106760 0.001844 8.150205 15 6 0 -0.101307 -0.009015 8.877770 16 6 0 -0.099127 -0.007192 10.268453 17 6 0 1.106722 0.005198 10.977169 18 6 0 2.312738 0.015423 10.275344 19 6 0 2.310195 0.013415 8.882313 20 1 0 3.254414 0.021312 8.342265 21 1 0 3.257452 0.024764 10.812692 22 1 0 1.103354 0.006360 12.063689 23 1 0 -1.044081 -0.015867 10.805626 24 1 0 -1.051087 -0.020007 8.351270 25 1 0 2.187804 -0.001626 6.288096 26 1 0 -0.874257 0.009562 6.222621 27 1 0 -0.765694 0.007086 3.872613 28 1 0 2.289747 -0.006101 4.089898 29 1 0 3.540225 -0.018134 2.138239 30 1 0 3.765884 -0.020622 -0.321561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393086 0.000000 3 C 2.443469 1.408712 0.000000 4 C 2.789313 2.411585 1.410237 0.000000 5 C 2.412017 2.779876 2.437505 1.390585 0.000000 6 C 1.395371 2.416053 2.826938 2.422013 1.398794 7 H 2.158889 3.402687 3.913464 3.405937 2.160809 8 H 3.398676 3.866880 3.417299 2.146000 1.087014 9 H 3.875102 3.402863 2.166897 1.085918 2.140541 10 C 3.763110 2.470614 1.462762 2.532829 3.798898 11 C 4.957891 3.755447 2.523386 3.064778 4.452447 12 C 6.274124 4.983735 3.889477 4.519290 5.907444 13 C 6.753424 5.379328 4.557891 5.466230 6.818741 14 C 8.193856 6.811489 6.020670 6.901850 8.265298 15 C 9.210595 7.859016 6.903472 7.583551 8.972892 16 C 10.540020 9.174061 8.266621 8.972911 10.361783 17 C 10.976635 9.586479 8.845600 9.713151 11.083957 18 C 10.157680 8.766336 8.192306 9.208015 10.537801 19 C 8.766467 7.374636 6.809746 7.856068 9.171597 20 H 8.227932 6.853713 6.482210 7.655814 8.903681 21 H 10.695282 9.317214 8.876841 9.975812 11.270398 22 H 12.052112 10.660778 9.931741 10.795562 12.168110 23 H 11.340292 9.997057 9.003234 9.590652 10.980100 24 H 9.070158 7.772657 6.675263 7.167510 8.553346 25 H 6.187877 4.794800 4.229332 5.350569 6.623863 26 H 7.104180 5.879342 4.669015 5.046407 6.427483 27 H 5.154367 4.148783 2.763350 2.762458 4.116012 28 H 3.991398 2.599285 2.153837 3.456443 4.591313 29 H 2.150152 1.087768 2.156587 3.398434 3.867641 30 H 1.086873 2.150254 3.422617 3.876164 3.400601 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 2.157865 2.489049 0.000000 9 H 3.398729 4.292326 2.454514 0.000000 10 C 4.288710 5.375173 4.675800 2.776355 0.000000 11 C 5.246128 6.316491 5.120737 2.792501 1.353605 12 C 6.670907 7.748316 6.555788 4.173664 2.517154 13 C 7.383102 8.469350 7.583284 5.307897 3.095129 14 C 8.845717 9.931891 9.000954 6.671708 4.557908 15 C 9.714380 10.796701 9.589603 7.165756 5.467961 16 C 11.085028 12.169122 10.979212 8.551857 6.820090 17 C 11.668806 12.754473 11.792477 9.420157 7.383002 18 C 10.975575 12.051186 11.337383 9.066051 6.751878 19 C 9.585374 10.659836 9.993838 7.767983 5.377501 20 H 9.165329 10.218026 9.800510 7.719124 5.125090 21 H 11.605667 12.666636 12.118828 9.916010 7.471696 22 H 12.754434 13.839938 12.869071 10.487019 8.469221 23 H 11.794311 12.870793 11.520348 9.069353 7.585545 24 H 9.422856 10.489514 9.069661 6.617156 5.311638 25 H 6.989193 8.062800 7.496534 5.411752 2.828037 26 H 7.345387 8.399577 6.934449 4.483246 3.420289 27 H 5.148132 6.163895 4.581982 2.131516 2.101693 28 H 4.813617 5.878170 5.555004 3.839008 1.089657 29 H 3.399318 4.298318 4.954647 4.305574 2.658520 30 H 2.157082 2.491081 4.301837 4.961972 4.620584 11 12 13 14 15 11 C 0.000000 12 C 1.455034 0.000000 13 C 2.516941 1.353430 0.000000 14 C 3.889664 2.523782 1.462779 0.000000 15 C 4.521433 3.066904 2.533593 1.410281 0.000000 16 C 5.909564 4.454563 3.799375 2.437462 1.390686 17 C 6.671796 5.247378 4.288704 2.826966 2.422191 18 C 6.273596 4.958071 3.762586 2.443519 2.789520 19 C 4.982560 3.754932 2.469817 1.408678 2.411611 20 H 5.010882 4.009915 2.656821 2.156313 3.398315 21 H 7.132557 5.887513 4.619850 3.422695 3.876381 22 H 7.749333 6.317860 5.375160 3.913489 3.406102 23 H 6.558858 5.123494 4.676541 3.417264 2.146043 24 H 4.177717 2.796188 2.778109 2.167304 1.086004 25 H 2.761568 2.103504 1.089507 2.153164 3.456370 26 H 2.146561 1.088422 2.101427 2.764067 2.765431 27 H 1.088551 2.146594 3.420147 4.669465 5.049085 28 H 2.103793 2.761921 2.828188 4.229139 5.351716 29 H 4.011869 5.013877 5.128874 6.485821 7.660424 30 H 5.887734 7.133735 7.474124 8.879316 9.979127 16 17 18 19 20 16 C 0.000000 17 C 1.398751 0.000000 18 C 2.411981 1.395398 0.000000 19 C 2.779684 2.415954 1.393035 0.000000 20 H 3.867461 3.399347 2.150252 1.087779 0.000000 21 H 3.400565 2.157099 1.086883 2.150299 2.470431 22 H 2.160791 1.086527 2.158905 3.402598 4.298405 23 H 1.087000 2.157735 3.398589 3.866673 4.954452 24 H 2.140556 3.398840 3.875388 3.403137 4.305708 25 H 4.590569 4.812087 3.989241 2.597146 2.314691 26 H 4.119449 5.150730 5.155729 4.149062 4.641008 27 H 6.430496 7.347152 7.104349 5.878625 6.011594 28 H 6.624293 6.988146 6.185527 4.792499 4.360500 29 H 8.907602 9.167832 8.229236 6.855399 6.210731 30 H 11.273282 11.607459 10.696136 9.318341 8.679011 21 22 23 24 25 21 H 0.000000 22 H 2.491079 0.000000 23 H 4.301731 2.488914 0.000000 24 H 4.962269 4.292361 2.454370 0.000000 25 H 4.649388 5.876527 5.554580 3.840239 0.000000 26 H 6.175759 6.166768 4.586221 2.136186 3.062781 27 H 8.021889 8.401611 6.938638 4.487822 3.815466 28 H 6.792155 8.061578 7.497701 5.414855 2.200566 29 H 8.679166 10.220249 9.805073 7.725406 4.364702 30 H 11.145948 12.668236 12.122297 9.920746 6.795459 26 27 28 29 30 26 H 0.000000 27 H 2.352515 0.000000 28 H 3.815714 3.063186 0.000000 29 H 6.014199 4.642158 2.317932 0.000000 30 H 8.022352 6.174712 4.651898 2.470131 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3570055 0.1525896 0.1433128 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1617049614 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000307 -0.002870 -0.000010 Rot= 1.000000 0.000175 0.000004 0.000091 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111009674 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010895 0.000016190 0.000014732 2 6 -0.000006253 0.000000665 0.000027617 3 6 0.000020208 0.000022650 -0.000037269 4 6 -0.000000160 -0.000019738 0.000003935 5 6 0.000001804 -0.000005578 -0.000029563 6 6 -0.000019702 -0.000015589 0.000008951 7 1 0.000001165 0.000002228 -0.000000410 8 1 0.000009057 0.000001808 0.000001053 9 1 -0.000017037 0.000017241 0.000009290 10 6 -0.000016071 -0.000030321 0.000037089 11 6 0.000020801 0.000038700 -0.000014025 12 6 0.000002632 -0.000037708 -0.000025159 13 6 0.000025469 0.000031204 0.000008935 14 6 -0.000017992 -0.000017743 0.000017587 15 6 -0.000000225 0.000021588 -0.000002357 16 6 0.000000709 0.000018070 0.000004353 17 6 0.000006096 0.000002422 -0.000014795 18 6 0.000001548 -0.000017014 0.000010832 19 6 -0.000002298 -0.000015200 -0.000013753 20 1 -0.000000672 0.000006112 0.000007748 21 1 0.000000424 0.000000645 -0.000000277 22 1 -0.000002800 0.000002504 0.000000175 23 1 -0.000000657 -0.000005060 -0.000002873 24 1 0.000023522 -0.000004243 -0.000008270 25 1 0.000003614 0.000009005 -0.000028450 26 1 -0.000036458 -0.000011034 0.000014281 27 1 0.000007403 -0.000001232 -0.000006678 28 1 -0.000008872 -0.000009647 0.000024063 29 1 -0.000009771 0.000001738 -0.000004438 30 1 0.000003621 -0.000002662 -0.000002325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038700 RMS 0.000015688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000110892 RMS 0.000020410 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-05 DEPred=-5.28D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.1345D+00 3.9386D-01 Trust test= 9.52D-01 RLast= 1.31D-01 DXMaxT set to 6.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00141 0.01239 0.01705 0.01794 Eigenvalues --- 0.01946 0.02005 0.02043 0.02081 0.02133 Eigenvalues --- 0.02141 0.02153 0.02181 0.02211 0.02244 Eigenvalues --- 0.02333 0.02414 0.02478 0.02564 0.02583 Eigenvalues --- 0.02622 0.02681 0.02721 0.02769 0.02793 Eigenvalues --- 0.02843 0.11807 0.11945 0.12193 0.12523 Eigenvalues --- 0.13124 0.13509 0.13936 0.14282 0.14625 Eigenvalues --- 0.15441 0.15536 0.15803 0.15900 0.15990 Eigenvalues --- 0.16976 0.19103 0.20318 0.20826 0.21245 Eigenvalues --- 0.21925 0.22017 0.22278 0.22602 0.22992 Eigenvalues --- 0.23385 0.25387 0.32549 0.33007 0.33456 Eigenvalues --- 0.34822 0.34979 0.35074 0.35096 0.35121 Eigenvalues --- 0.35158 0.35189 0.35209 0.35214 0.35229 Eigenvalues --- 0.35323 0.35370 0.35469 0.35719 0.37012 Eigenvalues --- 0.38419 0.41758 0.42200 0.42357 0.42724 Eigenvalues --- 0.44735 0.45617 0.46611 0.47794 0.48599 Eigenvalues --- 0.48728 0.58664 0.592551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42924725D-06 EMin= 1.07202088D-03 Quartic linear search produced a step of -0.03402. Iteration 1 RMS(Cart)= 0.01096533 RMS(Int)= 0.00003273 Iteration 2 RMS(Cart)= 0.00005429 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00001 0.00000 -0.00002 -0.00003 2.63253 R2 2.63687 0.00001 0.00000 0.00004 0.00004 2.63691 R3 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R4 2.66208 -0.00003 0.00000 -0.00006 -0.00007 2.66201 R5 2.05558 -0.00001 0.00000 -0.00003 -0.00003 2.05555 R6 2.66496 0.00001 0.00000 0.00001 0.00001 2.66497 R7 2.76422 0.00001 0.00000 -0.00001 0.00000 2.76422 R8 2.62782 0.00002 0.00000 0.00006 0.00006 2.62789 R9 2.05209 0.00002 0.00000 0.00006 0.00006 2.05215 R10 2.64334 -0.00001 0.00000 -0.00003 -0.00003 2.64330 R11 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05414 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55794 -0.00006 0.00000 -0.00009 -0.00009 2.55785 R14 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05915 R15 2.74962 -0.00003 0.00000 0.00002 0.00002 2.74963 R16 2.05706 0.00000 0.00000 -0.00002 -0.00002 2.05704 R17 2.55761 0.00002 0.00000 0.00006 0.00006 2.55767 R18 2.05682 0.00004 0.00001 0.00011 0.00011 2.05693 R19 2.76425 0.00000 0.00000 -0.00003 -0.00003 2.76422 R20 2.05887 0.00001 0.00000 0.00002 0.00003 2.05890 R21 2.66505 -0.00003 0.00000 -0.00007 -0.00008 2.66497 R22 2.66202 0.00000 0.00000 -0.00002 -0.00002 2.66200 R23 2.62802 -0.00001 0.00000 -0.00001 -0.00001 2.62801 R24 2.05225 -0.00002 0.00000 -0.00004 -0.00004 2.05221 R25 2.64326 0.00000 0.00000 -0.00001 0.00000 2.64325 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63692 -0.00001 0.00000 0.00000 0.00000 2.63692 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63245 0.00000 0.00000 0.00001 0.00001 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05560 0.00000 0.00000 -0.00001 -0.00001 2.05559 A1 2.09609 0.00000 0.00000 -0.00003 -0.00004 2.09605 A2 2.08963 0.00000 0.00000 0.00003 0.00003 2.08967 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A4 2.11897 0.00000 0.00000 -0.00002 -0.00002 2.11894 A5 2.08826 0.00000 0.00000 0.00004 0.00004 2.08830 A6 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07594 A7 2.05300 0.00002 0.00001 0.00009 0.00010 2.05310 A8 2.07189 -0.00004 -0.00001 -0.00018 -0.00019 2.07171 A9 2.15829 0.00003 0.00000 0.00009 0.00009 2.15838 A10 2.11152 -0.00001 0.00000 -0.00008 -0.00008 2.11144 A11 2.09291 0.00001 0.00000 0.00001 0.00001 2.09292 A12 2.07876 0.00001 0.00001 0.00007 0.00007 2.07883 A13 2.10352 -0.00001 0.00000 -0.00002 -0.00002 2.10350 A14 2.08617 0.00001 0.00000 0.00003 0.00004 2.08620 A15 2.09350 0.00000 0.00000 -0.00002 -0.00002 2.09348 A16 2.08328 0.00001 0.00000 0.00005 0.00006 2.08334 A17 2.10091 0.00000 0.00000 -0.00004 -0.00004 2.10087 A18 2.09899 0.00000 0.00000 -0.00002 -0.00002 2.09897 A19 2.22048 0.00005 0.00001 0.00023 0.00024 2.22073 A20 1.99496 0.00000 0.00001 0.00001 0.00001 1.99498 A21 2.06774 -0.00005 -0.00002 -0.00024 -0.00026 2.06748 A22 2.22169 -0.00011 -0.00005 -0.00044 -0.00048 2.22121 A23 2.06581 0.00005 0.00000 0.00015 0.00015 2.06596 A24 1.99568 0.00006 0.00003 0.00029 0.00033 1.99601 A25 2.22160 -0.00011 -0.00004 -0.00040 -0.00044 2.22116 A26 1.99578 0.00005 0.00003 0.00026 0.00029 1.99607 A27 2.06580 0.00005 0.00000 0.00014 0.00015 2.06595 A28 2.22134 0.00002 0.00000 -0.00003 -0.00003 2.22132 A29 2.06772 -0.00004 -0.00002 -0.00012 -0.00014 2.06759 A30 1.99412 0.00002 0.00001 0.00015 0.00016 1.99428 A31 2.15934 -0.00002 -0.00001 -0.00019 -0.00020 2.15914 A32 2.07083 0.00001 0.00001 0.00013 0.00014 2.07097 A33 2.05302 0.00001 0.00000 0.00005 0.00006 2.05308 A34 2.11128 0.00000 0.00000 0.00001 0.00001 2.11128 A35 2.09339 -0.00002 -0.00001 -0.00021 -0.00022 2.09318 A36 2.07852 0.00002 0.00001 0.00020 0.00021 2.07873 A37 2.10370 0.00000 0.00000 -0.00004 -0.00004 2.10366 A38 2.08611 0.00000 0.00000 0.00002 0.00002 2.08613 A39 2.09337 0.00001 0.00000 0.00002 0.00003 2.09340 A40 2.08325 0.00000 0.00000 0.00004 0.00004 2.08329 A41 2.09903 0.00000 0.00000 -0.00002 -0.00002 2.09901 A42 2.10090 0.00000 0.00000 -0.00002 -0.00002 2.10089 A43 2.09597 -0.00001 0.00000 -0.00002 -0.00002 2.09596 A44 2.09744 0.00000 0.00000 0.00001 0.00001 2.09745 A45 2.08977 0.00000 0.00000 0.00001 0.00001 2.08978 A46 2.11915 0.00000 0.00000 -0.00004 -0.00004 2.11911 A47 2.07555 0.00001 0.00000 0.00008 0.00008 2.07563 A48 2.08848 0.00000 0.00000 -0.00004 -0.00004 2.08845 D1 0.00023 0.00000 -0.00003 -0.00023 -0.00027 -0.00004 D2 -3.14148 0.00000 0.00002 -0.00017 -0.00015 3.14156 D3 -3.14155 0.00000 -0.00003 -0.00004 -0.00007 3.14157 D4 -0.00008 0.00000 0.00003 0.00003 0.00005 -0.00002 D5 -0.00022 0.00001 -0.00004 0.00028 0.00025 0.00003 D6 3.14147 0.00000 0.00002 0.00010 0.00012 3.14159 D7 3.14157 0.00000 -0.00004 0.00009 0.00005 -3.14157 D8 0.00007 0.00000 0.00001 -0.00010 -0.00008 -0.00001 D9 -0.00012 0.00000 0.00011 0.00002 0.00014 0.00002 D10 -3.14146 -0.00001 0.00008 -0.00019 -0.00011 -3.14157 D11 3.14159 0.00000 0.00006 -0.00004 0.00002 -3.14158 D12 0.00024 -0.00001 0.00003 -0.00026 -0.00023 0.00001 D13 0.00000 0.00001 -0.00013 0.00013 0.00001 0.00001 D14 3.14156 0.00001 -0.00025 0.00026 0.00001 3.14157 D15 3.14133 0.00001 -0.00010 0.00036 0.00027 -3.14159 D16 -0.00029 0.00001 -0.00022 0.00049 0.00027 -0.00002 D17 -3.13900 -0.00001 -0.00144 -0.00189 -0.00333 3.14086 D18 0.00226 0.00000 -0.00114 -0.00171 -0.00285 -0.00059 D19 0.00286 -0.00001 -0.00147 -0.00212 -0.00359 -0.00073 D20 -3.13907 -0.00001 -0.00117 -0.00194 -0.00312 3.14100 D21 0.00001 0.00000 0.00006 -0.00008 -0.00002 -0.00001 D22 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14157 D23 -3.14155 -0.00001 0.00018 -0.00020 -0.00002 -3.14158 D24 0.00006 0.00000 0.00012 -0.00017 -0.00006 0.00000 D25 0.00010 0.00000 0.00002 -0.00013 -0.00011 -0.00001 D26 -3.14159 0.00000 -0.00003 0.00005 0.00002 -3.14157 D27 -3.14152 -0.00001 0.00009 -0.00016 -0.00007 -3.14159 D28 -0.00002 0.00000 0.00003 0.00002 0.00006 0.00004 D29 -3.14142 0.00000 -0.00080 0.00063 -0.00017 3.14159 D30 -0.00006 0.00001 0.00016 -0.00023 -0.00007 -0.00013 D31 0.00052 0.00000 -0.00111 0.00045 -0.00066 -0.00015 D32 -3.14131 0.00000 -0.00015 -0.00041 -0.00056 3.14132 D33 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D34 3.14118 0.00001 -0.00096 0.00154 0.00058 -3.14143 D35 -3.14137 0.00001 -0.00093 0.00083 -0.00010 -3.14146 D36 -0.00019 0.00000 -0.00189 0.00237 0.00048 0.00029 D37 -3.14106 -0.00001 -0.00082 0.00021 -0.00061 3.14152 D38 0.00192 -0.00001 -0.00107 -0.00114 -0.00221 -0.00030 D39 0.00096 -0.00001 0.00018 -0.00138 -0.00121 -0.00024 D40 -3.13924 -0.00001 -0.00008 -0.00274 -0.00282 3.14113 D41 0.01340 -0.00002 -0.00106 -0.01436 -0.01542 -0.00203 D42 -3.12876 -0.00002 -0.00104 -0.01375 -0.01479 3.13963 D43 -3.12953 -0.00002 -0.00082 -0.01306 -0.01387 3.13978 D44 0.01150 -0.00002 -0.00079 -0.01245 -0.01324 -0.00174 D45 -3.14124 0.00001 -0.00007 -0.00029 -0.00036 3.14158 D46 0.00145 0.00001 -0.00017 -0.00136 -0.00153 -0.00009 D47 0.00091 0.00000 -0.00010 -0.00089 -0.00099 -0.00008 D48 -3.13959 0.00000 -0.00019 -0.00197 -0.00216 3.14144 D49 3.14106 0.00000 0.00006 0.00054 0.00060 -3.14153 D50 -0.00011 0.00000 0.00002 0.00014 0.00015 0.00005 D51 -0.00106 0.00000 0.00008 0.00111 0.00119 0.00013 D52 3.14096 0.00000 0.00004 0.00071 0.00075 -3.14148 D53 -0.00026 0.00000 0.00005 0.00020 0.00025 -0.00001 D54 -3.14144 0.00000 -0.00001 -0.00015 -0.00016 3.14158 D55 3.14025 0.00000 0.00015 0.00126 0.00141 -3.14152 D56 -0.00094 0.00000 0.00009 0.00092 0.00101 0.00007 D57 -0.00028 0.00000 0.00001 0.00031 0.00032 0.00005 D58 -3.14137 0.00000 -0.00003 -0.00018 -0.00021 -3.14158 D59 3.14091 0.00000 0.00007 0.00066 0.00073 -3.14155 D60 -0.00018 0.00000 0.00003 0.00017 0.00020 0.00002 D61 0.00013 0.00000 -0.00003 -0.00009 -0.00013 0.00000 D62 -3.14123 0.00000 -0.00003 -0.00041 -0.00043 3.14152 D63 3.14122 0.00000 0.00001 0.00039 0.00041 -3.14156 D64 -0.00014 0.00000 0.00002 0.00008 0.00010 -0.00004 D65 0.00056 -0.00001 -0.00001 -0.00064 -0.00065 -0.00009 D66 -3.14146 -0.00001 0.00003 -0.00023 -0.00020 3.14152 D67 -3.14126 0.00000 -0.00002 -0.00033 -0.00034 3.14158 D68 -0.00010 0.00000 0.00002 0.00008 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.049116 0.001800 NO RMS Displacement 0.010967 0.001200 NO Predicted change in Energy=-7.821259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777228 -0.002425 0.129789 2 6 0 2.648117 -0.001350 1.516866 3 6 0 1.382966 -0.002543 2.136350 4 6 0 0.246084 -0.004895 1.301918 5 6 0 0.374553 -0.005998 -0.082753 6 6 0 1.639985 -0.004775 -0.678785 7 1 0 1.735466 -0.005619 -1.761113 8 1 0 -0.517698 -0.007833 -0.703606 9 1 0 -0.747461 -0.005896 1.740278 10 6 0 1.316323 -0.001292 3.597590 11 6 0 0.202526 -0.001347 4.366724 12 6 0 0.135534 -0.000104 5.820224 13 6 0 1.173832 0.001352 6.688439 14 6 0 1.106712 0.002686 8.149659 15 6 0 -0.101087 0.005007 8.877667 16 6 0 -0.098364 0.006168 10.268345 17 6 0 1.107844 0.005047 10.976552 18 6 0 2.313636 0.002799 10.274268 19 6 0 2.310519 0.001693 8.881230 20 1 0 3.254569 0.000011 8.340843 21 1 0 3.258604 0.001974 10.811248 22 1 0 1.104920 0.005945 12.063074 23 1 0 -1.043141 0.007964 10.805892 24 1 0 -1.050999 0.005984 8.351335 25 1 0 2.186605 0.001382 6.286758 26 1 0 -0.875614 -0.000580 6.223176 27 1 0 -0.767354 -0.002299 3.872507 28 1 0 2.287942 -0.000074 4.090844 29 1 0 3.539492 0.000452 2.140282 30 1 0 3.766941 -0.001434 -0.319401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 C 2.443410 1.408676 0.000000 4 C 2.789370 2.411634 1.410242 0.000000 5 C 2.412060 2.779909 2.437484 1.390619 0.000000 6 C 1.395392 2.416035 2.826844 2.422013 1.398776 7 H 2.158886 3.402660 3.913373 3.405939 2.160782 8 H 3.398693 3.866901 3.417295 2.146043 1.087002 9 H 3.875193 3.402923 2.166934 1.085952 2.140645 10 C 3.762963 2.470443 1.462760 2.532890 3.798931 11 C 4.957894 3.755344 2.523492 3.065118 4.452804 12 C 6.273723 4.983168 3.889347 4.519661 5.907817 13 C 6.751798 5.377610 4.556892 5.465836 6.818207 14 C 8.192006 6.809544 6.019654 6.901615 8.264911 15 C 9.209241 7.857452 6.902740 7.583706 8.973042 16 C 10.538473 9.172328 8.265819 8.973047 10.361903 17 C 10.974478 9.584265 8.844486 9.712943 11.083595 18 C 10.155068 8.763788 8.190964 9.207491 10.536983 19 C 8.763878 7.372099 6.808361 7.855438 9.170661 20 H 8.224917 6.850872 6.480635 7.654898 8.902331 21 H 10.692301 9.314410 8.875353 9.975103 11.269298 22 H 12.049896 10.658519 9.930622 10.795379 12.167773 23 H 11.339070 9.995573 9.002615 9.591027 10.980558 24 H 9.069135 7.771324 6.674601 7.167763 8.553724 25 H 6.185234 4.792168 4.227498 5.349233 6.622255 26 H 7.104409 5.879289 4.669404 5.047475 6.428662 27 H 5.154803 4.149034 2.763714 2.763148 4.116800 28 H 3.991160 2.599055 2.153842 3.456489 4.591297 29 H 2.150148 1.087750 2.156531 3.398444 3.867656 30 H 1.086878 2.150266 3.422579 3.876225 3.400635 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157828 2.488991 0.000000 9 H 3.398790 4.292397 2.454662 0.000000 10 C 4.288608 5.375072 4.675892 2.776478 0.000000 11 C 5.246281 6.316670 5.121232 2.792976 1.353555 12 C 6.670871 7.748322 6.556457 4.174407 2.516817 13 C 7.381960 8.468200 7.583118 5.308080 3.094133 14 C 8.844539 9.930701 9.001062 6.672196 4.556894 15 C 9.713764 10.796142 9.590335 7.166605 5.467019 16 C 11.084297 12.168441 10.979970 8.552742 6.819118 17 C 11.667483 12.753123 11.792737 9.420776 7.381909 18 C 10.973752 12.049264 11.337120 9.066387 6.750754 19 C 9.583504 10.657871 9.993397 7.768171 5.376364 20 H 9.163001 10.215538 9.799598 7.719050 5.123987 21 H 11.603484 12.664291 12.118268 9.916204 7.470564 22 H 12.753094 13.838565 12.869390 10.487687 8.468127 23 H 11.793946 12.870527 11.521497 9.070445 7.584641 24 H 9.422558 10.489334 9.070643 6.618032 5.310589 25 H 6.986961 8.060510 7.495234 5.411033 2.826486 26 H 7.346110 8.400395 6.936027 4.484732 3.420276 27 H 5.148742 6.164559 4.582921 2.132324 2.101734 28 H 4.813443 5.877981 5.555036 3.839123 1.089654 29 H 3.399308 4.298306 4.954650 4.305579 2.658238 30 H 2.157107 2.491073 4.301835 4.962068 4.620427 11 12 13 14 15 11 C 0.000000 12 C 1.455043 0.000000 13 C 2.516704 1.353463 0.000000 14 C 3.889494 2.523779 1.462762 0.000000 15 C 4.521153 3.066589 2.533407 1.410241 0.000000 16 C 5.909291 4.454271 3.799242 2.437427 1.390682 17 C 6.671541 5.247202 4.288623 2.826894 2.422155 18 C 6.273426 4.958089 3.762622 2.443487 2.789514 19 C 4.982409 3.755039 2.469897 1.408669 2.411611 20 H 5.010847 4.010224 2.657048 2.156351 3.398328 21 H 7.132427 5.887605 4.619938 3.422674 3.876374 22 H 7.749076 6.317668 5.375080 3.913417 3.406065 23 H 6.558556 5.123107 4.676370 3.417232 2.146050 24 H 4.177141 2.795429 2.777611 2.167118 1.085983 25 H 2.760998 2.103461 1.089521 2.153270 3.456350 26 H 2.146812 1.088481 2.101595 2.764230 2.765184 27 H 1.088540 2.146815 3.420188 4.669709 5.049316 28 H 2.103586 2.761090 2.826437 4.227209 5.349875 29 H 4.011532 5.012874 5.126605 6.483135 7.658080 30 H 5.887684 7.133170 7.472217 8.877038 9.977361 16 17 18 19 20 16 C 0.000000 17 C 1.398748 0.000000 18 C 2.412009 1.395400 0.000000 19 C 2.779717 2.415949 1.393042 0.000000 20 H 3.867488 3.399326 2.150232 1.087774 0.000000 21 H 3.400588 2.157105 1.086883 2.150311 2.470409 22 H 2.160774 1.086527 2.158896 3.402590 4.298376 23 H 1.086998 2.157747 3.398618 3.866704 4.954478 24 H 2.140664 3.398878 3.875364 3.403029 4.305585 25 H 4.590658 4.812266 3.989533 2.597429 2.315126 26 H 4.119170 5.150604 5.155839 4.149301 4.641436 27 H 6.430736 7.347372 7.104581 5.878828 6.011813 28 H 6.622388 6.986103 6.183479 4.790440 4.358539 29 H 8.905023 9.164748 8.225841 6.852062 6.207104 30 H 11.271247 11.604714 10.692892 9.315191 8.675387 21 22 23 24 25 21 H 0.000000 22 H 2.491072 0.000000 23 H 4.301753 2.488911 0.000000 24 H 4.962244 4.292435 2.454571 0.000000 25 H 4.649751 5.876725 5.554627 3.839867 0.000000 26 H 6.175935 6.166602 4.585785 2.135384 3.062880 27 H 8.022125 8.401838 6.938876 4.487809 3.815036 28 H 6.790142 8.059531 7.495870 5.412980 2.198252 29 H 8.675515 10.217093 9.802724 7.723330 4.361602 30 H 11.142251 12.665390 12.120607 9.919388 6.792555 26 27 28 29 30 26 H 0.000000 27 H 2.353162 0.000000 28 H 3.815092 3.063088 0.000000 29 H 6.013583 4.642147 2.317556 0.000000 30 H 8.022383 6.175104 4.651633 2.470177 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3559246 0.1526300 0.1433435 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1936998437 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= -0.000183 0.000502 0.000016 Rot= 1.000000 -0.000011 -0.000006 0.000057 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111010326 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000318 -0.000001467 0.000000281 2 6 0.000001798 -0.000003546 -0.000005527 3 6 -0.000001703 0.000001500 0.000001010 4 6 -0.000000836 0.000001396 -0.000003335 5 6 -0.000002994 0.000000897 0.000007246 6 6 0.000004925 0.000003692 0.000000388 7 1 0.000000354 -0.000001432 0.000000016 8 1 0.000000726 0.000000102 -0.000000858 9 1 0.000003312 -0.000003363 0.000000220 10 6 0.000004126 0.000007206 -0.000000283 11 6 -0.000002174 0.000004189 0.000006772 12 6 0.000011617 -0.000002296 -0.000001002 13 6 -0.000008195 -0.000007020 -0.000001039 14 6 -0.000001841 -0.000000134 -0.000002726 15 6 0.000001217 -0.000007246 0.000012878 16 6 -0.000005439 -0.000006859 -0.000004928 17 6 0.000008666 -0.000002252 -0.000002565 18 6 -0.000006331 0.000005691 0.000002912 19 6 0.000002516 0.000007483 -0.000003245 20 1 -0.000001254 -0.000002373 -0.000000709 21 1 -0.000000110 -0.000001647 0.000000125 22 1 -0.000002429 0.000001376 0.000000845 23 1 -0.000000514 0.000001574 -0.000000824 24 1 -0.000000871 0.000005936 0.000012630 25 1 -0.000005728 0.000000987 -0.000001438 26 1 0.000004625 0.000007513 -0.000013666 27 1 -0.000004829 -0.000007146 -0.000001676 28 1 0.000000289 -0.000002971 0.000000275 29 1 0.000000864 0.000000600 -0.000000542 30 1 -0.000000102 -0.000000390 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013666 RMS 0.000004435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043696 RMS 0.000007034 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.52D-07 DEPred=-7.82D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 3.00D-02 DXMaxT set to 6.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00107 0.00160 0.01248 0.01710 0.01793 Eigenvalues --- 0.01945 0.02005 0.02043 0.02081 0.02133 Eigenvalues --- 0.02141 0.02153 0.02182 0.02216 0.02252 Eigenvalues --- 0.02336 0.02415 0.02478 0.02564 0.02589 Eigenvalues --- 0.02629 0.02682 0.02721 0.02770 0.02796 Eigenvalues --- 0.02843 0.11797 0.11945 0.12191 0.12520 Eigenvalues --- 0.13126 0.13498 0.13963 0.14284 0.14623 Eigenvalues --- 0.15442 0.15538 0.15804 0.15900 0.15990 Eigenvalues --- 0.17005 0.19029 0.20339 0.20830 0.21216 Eigenvalues --- 0.21971 0.22101 0.22340 0.22618 0.22967 Eigenvalues --- 0.23395 0.25229 0.32608 0.33029 0.33455 Eigenvalues --- 0.34824 0.34984 0.35075 0.35092 0.35133 Eigenvalues --- 0.35157 0.35189 0.35209 0.35214 0.35227 Eigenvalues --- 0.35323 0.35359 0.35468 0.35759 0.37051 Eigenvalues --- 0.38236 0.41763 0.42160 0.42358 0.42865 Eigenvalues --- 0.44736 0.45614 0.46614 0.47834 0.48596 Eigenvalues --- 0.48735 0.58657 0.592541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44635587D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86303 0.13697 Iteration 1 RMS(Cart)= 0.00143764 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00000 0.00000 2.63253 R2 2.63691 0.00000 -0.00001 0.00000 -0.00001 2.63690 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.66201 0.00001 0.00001 0.00000 0.00001 2.66202 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66497 0.00000 0.00000 0.00000 0.00000 2.66497 R7 2.76422 0.00000 0.00000 0.00001 0.00001 2.76422 R8 2.62789 -0.00001 -0.00001 0.00000 -0.00001 2.62788 R9 2.05215 0.00000 -0.00001 0.00000 -0.00001 2.05214 R10 2.64330 0.00000 0.00000 0.00000 0.00001 2.64331 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55785 0.00001 0.00001 0.00000 0.00001 2.55786 R14 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R15 2.74963 0.00000 0.00000 0.00001 0.00000 2.74964 R16 2.05704 0.00001 0.00000 0.00001 0.00001 2.05705 R17 2.55767 -0.00001 -0.00001 -0.00001 -0.00002 2.55766 R18 2.05693 -0.00001 -0.00002 0.00000 -0.00001 2.05692 R19 2.76422 0.00001 0.00000 0.00000 0.00001 2.76423 R20 2.05890 0.00000 0.00000 0.00000 -0.00001 2.05889 R21 2.66497 0.00001 0.00001 0.00001 0.00002 2.66499 R22 2.66200 0.00000 0.00000 0.00001 0.00001 2.66201 R23 2.62801 -0.00001 0.00000 -0.00001 -0.00001 2.62800 R24 2.05221 -0.00001 0.00001 -0.00001 0.00000 2.05221 R25 2.64325 0.00000 0.00000 0.00000 0.00000 2.64326 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63692 -0.00001 0.00000 -0.00001 -0.00001 2.63691 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09605 0.00000 0.00000 -0.00001 0.00000 2.09605 A2 2.08967 0.00000 0.00000 0.00002 0.00001 2.08968 A3 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09746 A4 2.11894 0.00000 0.00000 0.00000 0.00000 2.11895 A5 2.08830 0.00000 -0.00001 0.00000 0.00000 2.08829 A6 2.07594 0.00000 0.00000 0.00000 0.00000 2.07595 A7 2.05310 0.00000 -0.00001 0.00001 0.00000 2.05309 A8 2.07171 0.00001 0.00003 0.00001 0.00004 2.07174 A9 2.15838 -0.00001 -0.00001 -0.00002 -0.00003 2.15835 A10 2.11144 0.00000 0.00001 -0.00001 0.00000 2.11145 A11 2.09292 0.00000 0.00000 -0.00001 -0.00002 2.09290 A12 2.07883 0.00000 -0.00001 0.00002 0.00001 2.07884 A13 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A14 2.08620 0.00000 0.00000 0.00001 0.00001 2.08621 A15 2.09348 0.00000 0.00000 -0.00001 -0.00001 2.09348 A16 2.08334 0.00000 -0.00001 0.00001 0.00000 2.08334 A17 2.10087 0.00000 0.00001 -0.00001 0.00000 2.10087 A18 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A19 2.22073 -0.00001 -0.00003 0.00000 -0.00003 2.22070 A20 1.99498 0.00000 0.00000 0.00002 0.00002 1.99500 A21 2.06748 0.00000 0.00004 -0.00002 0.00001 2.06749 A22 2.22121 0.00000 0.00007 -0.00004 0.00003 2.22124 A23 2.06596 0.00000 -0.00002 0.00001 -0.00001 2.06596 A24 1.99601 0.00000 -0.00005 0.00003 -0.00002 1.99599 A25 2.22116 0.00000 0.00006 -0.00008 -0.00002 2.22114 A26 1.99607 -0.00001 -0.00004 -0.00002 -0.00006 1.99602 A27 2.06595 0.00001 -0.00002 0.00010 0.00007 2.06603 A28 2.22132 0.00004 0.00000 0.00016 0.00017 2.22148 A29 2.06759 -0.00003 0.00002 -0.00012 -0.00010 2.06748 A30 1.99428 -0.00002 -0.00002 -0.00004 -0.00007 1.99422 A31 2.15914 0.00004 0.00003 0.00009 0.00012 2.15926 A32 2.07097 -0.00003 -0.00002 -0.00008 -0.00010 2.07087 A33 2.05308 -0.00001 -0.00001 -0.00002 -0.00002 2.05305 A34 2.11128 0.00000 0.00000 0.00001 0.00001 2.11129 A35 2.09318 0.00001 0.00003 0.00003 0.00006 2.09323 A36 2.07873 -0.00001 -0.00003 -0.00004 -0.00007 2.07866 A37 2.10366 0.00000 0.00001 0.00000 0.00001 2.10367 A38 2.08613 0.00000 0.00000 -0.00001 -0.00001 2.08612 A39 2.09340 0.00000 0.00000 0.00001 0.00000 2.09340 A40 2.08329 0.00000 -0.00001 0.00000 0.00000 2.08329 A41 2.09901 0.00000 0.00000 -0.00002 -0.00001 2.09900 A42 2.10089 0.00000 0.00000 0.00002 0.00002 2.10090 A43 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09745 0.00000 0.00000 0.00001 0.00000 2.09745 A45 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A46 2.11911 0.00000 0.00001 0.00001 0.00001 2.11912 A47 2.07563 0.00000 -0.00001 0.00000 -0.00001 2.07562 A48 2.08845 0.00000 0.00001 -0.00001 0.00000 2.08845 D1 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 D2 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D3 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D4 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D5 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D6 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14158 D7 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D8 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D9 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 D10 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00001 0.00000 0.00003 -0.00005 -0.00002 0.00000 D13 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D14 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D15 -3.14159 0.00000 -0.00004 0.00003 -0.00001 -3.14159 D16 -0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00003 D17 3.14086 0.00000 0.00046 -0.00004 0.00041 3.14127 D18 -0.00059 0.00000 0.00039 -0.00007 0.00032 -0.00028 D19 -0.00073 0.00000 0.00049 -0.00010 0.00040 -0.00034 D20 3.14100 0.00000 0.00043 -0.00012 0.00030 3.14130 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D23 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D24 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 D25 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D26 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D27 -3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 D28 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D29 3.14159 0.00000 0.00002 -0.00006 -0.00004 3.14155 D30 -0.00013 0.00000 0.00001 0.00007 0.00008 -0.00005 D31 -0.00015 0.00000 0.00009 -0.00003 0.00006 -0.00009 D32 3.14132 0.00000 0.00008 0.00010 0.00018 3.14149 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14143 0.00000 -0.00008 -0.00009 -0.00017 3.14159 D35 -3.14146 0.00000 0.00001 -0.00013 -0.00012 -3.14158 D36 0.00029 0.00000 -0.00007 -0.00022 -0.00029 0.00000 D37 3.14152 0.00000 0.00008 -0.00002 0.00007 3.14159 D38 -0.00030 0.00000 0.00030 -0.00003 0.00027 -0.00002 D39 -0.00024 0.00000 0.00017 0.00008 0.00024 0.00000 D40 3.14113 0.00000 0.00039 0.00006 0.00045 3.14157 D41 -0.00203 0.00000 0.00211 -0.00003 0.00208 0.00005 D42 3.13963 0.00000 0.00203 -0.00002 0.00201 -3.14155 D43 3.13978 0.00000 0.00190 -0.00002 0.00188 -3.14152 D44 -0.00174 0.00000 0.00181 0.00000 0.00181 0.00007 D45 3.14158 0.00000 0.00005 -0.00003 0.00002 -3.14158 D46 -0.00009 0.00000 0.00021 -0.00009 0.00012 0.00003 D47 -0.00008 0.00000 0.00014 -0.00004 0.00010 0.00002 D48 3.14144 0.00000 0.00030 -0.00011 0.00019 -3.14156 D49 -3.14153 0.00000 -0.00008 0.00001 -0.00007 3.14159 D50 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00000 D51 0.00013 0.00000 -0.00016 0.00002 -0.00014 -0.00001 D52 -3.14148 0.00000 -0.00010 -0.00001 -0.00011 3.14159 D53 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 D54 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D55 -3.14152 0.00000 -0.00019 0.00010 -0.00010 3.14157 D56 0.00007 0.00000 -0.00014 0.00005 -0.00009 -0.00002 D57 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 D58 -3.14158 0.00000 0.00003 -0.00004 -0.00001 -3.14158 D59 -3.14155 0.00000 -0.00010 0.00004 -0.00006 3.14158 D60 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 D61 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D62 3.14152 0.00000 0.00006 0.00001 0.00007 -3.14159 D63 -3.14156 0.00000 -0.00006 0.00002 -0.00004 3.14159 D64 -0.00004 0.00000 -0.00001 0.00005 0.00004 -0.00001 D65 -0.00009 0.00000 0.00009 0.00000 0.00009 0.00000 D66 3.14152 0.00000 0.00003 0.00004 0.00007 3.14159 D67 3.14158 0.00000 0.00005 -0.00003 0.00002 -3.14159 D68 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006314 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-2.912523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777345 -0.003888 0.129826 2 6 0 2.648206 -0.002697 1.516899 3 6 0 1.383038 -0.002562 2.136359 4 6 0 0.246175 -0.003698 1.301900 5 6 0 0.374670 -0.004893 -0.082763 6 6 0 1.640119 -0.004992 -0.678769 7 1 0 1.735620 -0.005931 -1.761095 8 1 0 -0.517565 -0.005766 -0.703640 9 1 0 -0.747370 -0.003674 1.740250 10 6 0 1.316310 -0.001279 3.597600 11 6 0 0.202438 -0.000613 4.366638 12 6 0 0.135274 0.000615 5.820132 13 6 0 1.173477 0.001331 6.688447 14 6 0 1.106454 0.002571 8.149675 15 6 0 -0.101219 0.003148 8.877915 16 6 0 -0.098248 0.004342 10.268587 17 6 0 1.108086 0.004986 10.976586 18 6 0 2.313748 0.004419 10.274090 19 6 0 2.310384 0.003226 8.881052 20 1 0 3.254339 0.002797 8.340498 21 1 0 3.258815 0.004906 10.810897 22 1 0 1.105334 0.005910 12.063110 23 1 0 -1.042935 0.004767 10.806294 24 1 0 -1.051258 0.002642 8.351817 25 1 0 2.186246 0.000953 6.286768 26 1 0 -0.875938 0.000975 6.222901 27 1 0 -0.767399 -0.001006 3.872321 28 1 0 2.287892 -0.000792 4.090928 29 1 0 3.539572 -0.001843 2.140330 30 1 0 3.767064 -0.003955 -0.319354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 C 2.443414 1.408681 0.000000 4 C 2.789369 2.411634 1.410241 0.000000 5 C 2.412062 2.779908 2.437481 1.390613 0.000000 6 C 1.395389 2.416031 2.826844 2.422010 1.398780 7 H 2.158883 3.402657 3.913372 3.405935 2.160784 8 H 3.398692 3.866900 3.417294 2.146042 1.087002 9 H 3.875188 3.402914 2.166920 1.085948 2.140643 10 C 3.762989 2.470479 1.462764 2.532870 3.798917 11 C 4.957896 3.755369 2.523482 3.065052 4.452735 12 C 6.273766 4.983237 3.889358 4.519595 5.907750 13 C 6.751884 5.377709 4.556911 5.465785 6.818168 14 C 8.192064 6.809607 6.019675 6.901604 8.264902 15 C 9.209519 7.857730 6.903015 7.583978 8.973309 16 C 10.538671 9.172519 8.266038 8.973303 10.362151 17 C 10.974457 9.584242 8.844504 9.713007 11.083645 18 C 10.154856 8.763579 8.190784 9.207341 10.536817 19 C 8.763679 7.371900 6.808148 7.855224 9.170443 20 H 8.224519 6.850469 6.480211 7.654473 8.901903 21 H 10.691921 9.314038 8.875033 9.974823 11.268994 22 H 12.049854 10.658475 9.930637 10.795456 12.167835 23 H 11.339383 9.995871 9.002953 9.591422 10.980950 24 H 9.069696 7.771883 6.675158 7.168313 8.554266 25 H 6.185254 4.792189 4.227417 5.349094 6.622142 26 H 7.104370 5.879291 4.669348 5.047317 6.428488 27 H 5.154754 4.149021 2.763683 2.763043 4.116677 28 H 3.991228 2.599125 2.153858 3.456485 4.591310 29 H 2.150145 1.087750 2.156539 3.398446 3.867655 30 H 1.086879 2.150272 3.422588 3.876225 3.400634 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157828 2.488987 0.000000 9 H 3.398788 4.292396 2.454672 0.000000 10 C 4.288613 5.375077 4.675873 2.776424 0.000000 11 C 5.246245 6.316628 5.121148 2.792859 1.353562 12 C 6.670855 7.748300 6.556359 4.174269 2.516843 13 C 7.381983 8.468225 7.583049 5.307951 3.094147 14 C 8.844563 9.930725 9.001039 6.672139 4.556912 15 C 9.714038 10.796416 9.590601 7.166856 5.467278 16 C 11.084521 12.168666 10.980241 8.553009 6.819316 17 C 11.667496 12.753134 11.792817 9.420865 7.381926 18 C 10.973559 12.049068 11.336975 9.066253 6.750588 19 C 9.583293 10.657661 9.993183 7.767945 5.376158 20 H 9.162584 10.215125 9.799172 7.718614 5.123578 21 H 11.603134 12.663935 12.117993 9.915959 7.470276 22 H 12.753101 13.838571 12.869493 10.487805 8.468141 23 H 11.794302 12.870888 11.521923 9.070865 7.584942 24 H 9.423113 10.489889 9.071175 6.618551 5.311118 25 H 6.986917 8.060473 7.495096 5.410819 2.826380 26 H 7.345994 8.400267 6.935810 4.484497 3.420258 27 H 5.148649 6.164455 4.582779 2.132167 2.101741 28 H 4.813485 5.878027 5.555043 3.839077 1.089654 29 H 3.399302 4.298300 4.954649 4.305571 2.658295 30 H 2.157099 2.491061 4.301828 4.962064 4.620468 11 12 13 14 15 11 C 0.000000 12 C 1.455045 0.000000 13 C 2.516688 1.353454 0.000000 14 C 3.889553 2.523879 1.462765 0.000000 15 C 4.521486 3.066916 2.533500 1.410250 0.000000 16 C 5.909605 4.454582 3.799302 2.437436 1.390676 17 C 6.671704 5.247418 4.288638 2.826912 2.422156 18 C 6.273408 4.958176 3.762587 2.443502 2.789511 19 C 4.982307 3.755042 2.469833 1.408673 2.411605 20 H 5.010556 4.010089 2.656927 2.156345 3.398321 21 H 7.132317 5.887637 4.619875 3.422684 3.876371 22 H 7.749254 6.317897 5.375096 3.913436 3.406060 23 H 6.558975 5.123476 4.676447 3.417236 2.146038 24 H 4.177729 2.795943 2.777814 2.167160 1.085980 25 H 2.760869 2.103387 1.089517 2.153225 3.456377 26 H 2.146767 1.088473 2.101627 2.764478 2.765735 27 H 1.088546 2.146809 3.420171 4.669807 5.049730 28 H 2.103601 2.761144 2.826488 4.227202 5.350057 29 H 4.011598 5.013003 5.126772 6.483234 7.658357 30 H 5.887707 7.133246 7.472349 8.877125 9.977645 16 17 18 19 20 16 C 0.000000 17 C 1.398751 0.000000 18 C 2.412002 1.395393 0.000000 19 C 2.779706 2.415944 1.393043 0.000000 20 H 3.867476 3.399319 2.150231 1.087773 0.000000 21 H 3.400584 2.157102 1.086883 2.150309 2.470404 22 H 2.160769 1.086528 2.158901 3.402594 4.298380 23 H 1.086997 2.157751 3.398612 3.866692 4.954465 24 H 2.140616 3.398850 3.875358 3.403047 4.305612 25 H 4.590621 4.812155 3.989362 2.597253 2.314872 26 H 4.119756 5.151105 5.156185 4.149509 4.641488 27 H 6.431175 7.347656 7.104656 5.878788 6.011572 28 H 6.622474 6.986005 6.183219 4.790179 4.358082 29 H 8.905186 9.164693 8.225615 6.851880 6.206727 30 H 11.271433 11.604675 10.692673 9.315011 8.675020 21 22 23 24 25 21 H 0.000000 22 H 2.491088 0.000000 23 H 4.301753 2.488905 0.000000 24 H 4.962238 4.292388 2.454492 0.000000 25 H 4.649534 5.876607 5.554614 3.840034 0.000000 26 H 6.176238 6.167131 4.586436 2.136124 3.062850 27 H 8.022112 8.402154 6.939448 4.488483 3.814915 28 H 6.789751 8.059415 7.496038 5.413420 2.198193 29 H 8.675114 10.217002 9.802977 7.723880 4.361703 30 H 11.141853 12.665319 12.120900 9.919954 6.792633 26 27 28 29 30 26 H 0.000000 27 H 2.353085 0.000000 28 H 3.815119 3.063102 0.000000 29 H 6.013662 4.642176 2.317657 0.000000 30 H 8.022381 6.175071 4.651725 2.470182 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3558096 0.1526292 0.1433423 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1905473327 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/246737/Gau-9488.chk" B after Tr= 0.000037 -0.000043 -0.000003 Rot= 1.000000 0.000000 0.000003 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111010356 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000318 -0.000000311 -0.000000230 2 6 -0.000000241 -0.000000503 0.000000784 3 6 0.000000564 0.000000350 -0.000000134 4 6 0.000000584 0.000000517 -0.000001706 5 6 -0.000000620 0.000000065 0.000001537 6 6 0.000001209 -0.000000063 -0.000000266 7 1 0.000000261 -0.000000023 -0.000000002 8 1 0.000000456 0.000000198 -0.000000382 9 1 0.000000463 -0.000000658 -0.000000811 10 6 -0.000000863 0.000002379 0.000001387 11 6 0.000001479 -0.000001765 0.000000342 12 6 -0.000000303 0.000001905 -0.000000433 13 6 0.000000351 -0.000002505 0.000000206 14 6 -0.000000700 -0.000000072 -0.000000210 15 6 0.000000028 -0.000000486 -0.000000482 16 6 -0.000000485 -0.000000406 0.000000290 17 6 0.000000810 -0.000000284 -0.000000113 18 6 -0.000001346 0.000000277 0.000000276 19 6 0.000000273 0.000000642 -0.000000071 20 1 -0.000000435 -0.000000223 0.000000092 21 1 -0.000000385 -0.000000092 0.000000295 22 1 -0.000000664 0.000000218 0.000000102 23 1 -0.000000471 0.000000033 -0.000000363 24 1 -0.000000434 0.000000841 0.000000075 25 1 -0.000000806 0.000001021 -0.000000718 26 1 -0.000000163 0.000000917 -0.000000468 27 1 -0.000000141 -0.000000971 0.000000756 28 1 0.000000469 -0.000000986 -0.000000091 29 1 0.000000543 0.000000032 0.000000188 30 1 0.000000250 -0.000000048 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002505 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001835 RMS 0.000000498 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.99D-08 DEPred=-2.91D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.06D-03 DXMaxT set to 6.75D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00108 0.00160 0.01250 0.01705 0.01792 Eigenvalues --- 0.01945 0.02005 0.02043 0.02081 0.02132 Eigenvalues --- 0.02141 0.02153 0.02182 0.02200 0.02243 Eigenvalues --- 0.02333 0.02409 0.02478 0.02563 0.02578 Eigenvalues --- 0.02617 0.02680 0.02720 0.02770 0.02792 Eigenvalues --- 0.02843 0.11776 0.11945 0.12190 0.12509 Eigenvalues --- 0.13124 0.13506 0.13954 0.14282 0.14626 Eigenvalues --- 0.15431 0.15546 0.15801 0.15900 0.15990 Eigenvalues --- 0.17014 0.18981 0.20397 0.20822 0.21211 Eigenvalues --- 0.21968 0.22135 0.22394 0.22612 0.22987 Eigenvalues --- 0.23416 0.25122 0.32625 0.32984 0.33446 Eigenvalues --- 0.34813 0.34974 0.35074 0.35090 0.35124 Eigenvalues --- 0.35155 0.35189 0.35209 0.35214 0.35224 Eigenvalues --- 0.35323 0.35359 0.35468 0.35757 0.37125 Eigenvalues --- 0.38126 0.41776 0.42138 0.42344 0.42808 Eigenvalues --- 0.44737 0.45611 0.46615 0.47851 0.48600 Eigenvalues --- 0.48757 0.58664 0.592631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.72646045D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.03850 -0.03675 -0.00175 Iteration 1 RMS(Cart)= 0.00012945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00000 0.00000 0.00000 0.00000 2.63253 R2 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.66202 0.00000 0.00000 0.00000 0.00000 2.66202 R5 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R6 2.66497 0.00000 0.00000 0.00000 0.00000 2.66497 R7 2.76422 0.00000 0.00000 0.00000 0.00000 2.76422 R8 2.62788 0.00000 0.00000 0.00000 0.00000 2.62787 R9 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R10 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R11 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R14 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R15 2.74964 0.00000 0.00000 0.00000 0.00000 2.74964 R16 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R17 2.55766 0.00000 0.00000 0.00000 0.00000 2.55766 R18 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R19 2.76423 0.00000 0.00000 0.00000 0.00000 2.76422 R20 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 R21 2.66499 0.00000 0.00000 0.00000 0.00000 2.66499 R22 2.66201 0.00000 0.00000 0.00000 0.00000 2.66201 R23 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R24 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R25 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.63691 0.00000 0.00000 0.00000 0.00000 2.63691 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A1 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A2 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A5 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A6 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A7 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 A8 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07174 A9 2.15835 0.00000 0.00000 0.00001 0.00001 2.15836 A10 2.11145 0.00000 0.00000 0.00000 0.00000 2.11145 A11 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A12 2.07884 0.00000 0.00000 -0.00001 -0.00001 2.07883 A13 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A14 2.08621 0.00000 0.00000 0.00000 0.00000 2.08621 A15 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A16 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A17 2.10087 0.00000 0.00000 0.00000 0.00000 2.10088 A18 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A19 2.22070 0.00000 0.00000 0.00001 0.00001 2.22071 A20 1.99500 0.00000 0.00000 -0.00001 -0.00001 1.99499 A21 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A22 2.22124 0.00000 0.00000 0.00000 0.00000 2.22124 A23 2.06596 0.00000 0.00000 0.00001 0.00001 2.06596 A24 1.99599 0.00000 0.00000 -0.00001 -0.00001 1.99598 A25 2.22114 0.00000 0.00000 0.00000 -0.00001 2.22114 A26 1.99602 0.00000 0.00000 0.00000 0.00000 1.99602 A27 2.06603 0.00000 0.00000 0.00000 0.00001 2.06603 A28 2.22148 0.00000 0.00001 0.00000 0.00000 2.22149 A29 2.06748 0.00000 0.00000 0.00000 -0.00001 2.06748 A30 1.99422 0.00000 0.00000 0.00001 0.00000 1.99422 A31 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 A32 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A34 2.11129 0.00000 0.00000 0.00000 0.00000 2.11129 A35 2.09323 0.00000 0.00000 0.00000 0.00000 2.09324 A36 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A37 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A38 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A39 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A40 2.08329 0.00000 0.00000 0.00000 0.00000 2.08328 A41 2.09900 0.00000 0.00000 0.00000 0.00000 2.09899 A42 2.10090 0.00000 0.00000 0.00000 0.00000 2.10091 A43 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A45 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A46 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 A47 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 A48 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D17 3.14127 0.00000 0.00001 0.00018 0.00019 3.14146 D18 -0.00028 0.00000 0.00001 0.00014 0.00015 -0.00013 D19 -0.00034 0.00000 0.00001 0.00018 0.00019 -0.00015 D20 3.14130 0.00000 0.00001 0.00014 0.00015 3.14145 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D30 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D31 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D32 3.14149 0.00000 0.00001 0.00006 0.00006 3.14156 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D35 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D36 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D37 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D38 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00001 D39 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D40 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14158 D41 0.00005 0.00000 0.00005 -0.00004 0.00002 0.00007 D42 -3.14155 0.00000 0.00005 -0.00004 0.00001 -3.14153 D43 -3.14152 0.00000 0.00005 -0.00005 0.00000 -3.14152 D44 0.00007 0.00000 0.00005 -0.00005 0.00000 0.00006 D45 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D46 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00000 D47 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D48 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D49 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D51 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D56 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D59 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D66 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D67 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.231316D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4628 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(10,28) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.455 -DE/DX = 0.0 ! ! R16 R(11,27) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3535 -DE/DX = 0.0 ! ! R18 R(12,26) 1.0885 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4628 -DE/DX = 0.0 ! ! R20 R(13,25) 1.0895 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4103 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4087 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R24 R(15,24) 1.086 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3988 -DE/DX = 0.0 ! ! R26 R(16,23) 1.087 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R29 R(18,19) 1.393 -DE/DX = 0.0 ! ! R30 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0947 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.7297 -DE/DX = 0.0 ! ! A3 A(6,1,30) 120.1755 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4066 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.6503 -DE/DX = 0.0 ! ! A6 A(3,2,29) 118.9431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6336 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.7022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.6642 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.977 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9143 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.1087 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5215 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.531 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9475 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3666 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3712 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2622 -DE/DX = 0.0 ! ! A19 A(3,10,11) 127.2365 -DE/DX = 0.0 ! ! A20 A(3,10,28) 114.3049 -DE/DX = 0.0 ! ! A21 A(11,10,28) 118.4585 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.2676 -DE/DX = 0.0 ! ! A23 A(10,11,27) 118.3705 -DE/DX = 0.0 ! ! A24 A(12,11,27) 114.3618 -DE/DX = 0.0 ! ! A25 A(11,12,13) 127.2622 -DE/DX = 0.0 ! ! A26 A(11,12,26) 114.3632 -DE/DX = 0.0 ! ! A27 A(13,12,26) 118.3745 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.2817 -DE/DX = 0.0 ! ! A29 A(12,13,25) 118.4581 -DE/DX = 0.0 ! ! A30 A(14,13,25) 114.2602 -DE/DX = 0.0 ! ! A31 A(13,14,15) 123.7166 -DE/DX = 0.0 ! ! A32 A(13,14,19) 118.6521 -DE/DX = 0.0 ! ! A33 A(15,14,19) 117.6313 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.968 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.9335 -DE/DX = 0.0 ! ! A36 A(16,15,24) 119.0985 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.5311 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.5257 -DE/DX = 0.0 ! ! A39 A(17,16,23) 119.9431 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.3635 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.2636 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.3729 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0895 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1752 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.7353 -DE/DX = 0.0 ! ! A46 A(14,19,18) 121.4166 -DE/DX = 0.0 ! ! A47 A(14,19,20) 118.9242 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.6592 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -180.0002 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9995 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9997 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0002 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9994 -DE/DX = 0.0 ! ! D12 D(29,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.9977 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -0.0015 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 179.9815 -DE/DX = 0.0 ! ! D18 D(2,3,10,28) -0.0159 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -0.0193 -DE/DX = 0.0 ! ! D20 D(4,3,10,28) 179.9834 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9993 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9984 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0009 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9989 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0006 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) 179.9976 -DE/DX = 0.0 ! ! D30 D(3,10,11,27) -0.0029 -DE/DX = 0.0 ! ! D31 D(28,10,11,12) -0.0051 -DE/DX = 0.0 ! ! D32 D(28,10,11,27) 179.9944 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,11,12,26) 179.9997 -DE/DX = 0.0 ! ! D35 D(27,11,12,13) 180.0005 -DE/DX = 0.0 ! ! D36 D(27,11,12,26) 0.0002 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -180.0003 -DE/DX = 0.0 ! ! D38 D(11,12,13,25) -0.0014 -DE/DX = 0.0 ! ! D39 D(26,12,13,14) 0.0 -DE/DX = 0.0 ! ! D40 D(26,12,13,25) -180.0011 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0031 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) -179.9973 -DE/DX = 0.0 ! ! D43 D(25,13,14,15) -179.9959 -DE/DX = 0.0 ! ! D44 D(25,13,14,19) 0.0038 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 180.0006 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.0016 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0009 -DE/DX = 0.0 ! ! D48 D(19,14,15,24) -179.9981 -DE/DX = 0.0 ! ! D49 D(13,14,19,18) -180.0004 -DE/DX = 0.0 ! ! D50 D(13,14,19,20) 0.0002 -DE/DX = 0.0 ! ! D51 D(15,14,19,18) -0.0007 -DE/DX = 0.0 ! ! D52 D(15,14,19,20) 179.9998 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) -0.0006 -DE/DX = 0.0 ! ! D54 D(14,15,16,23) -180.0 -DE/DX = 0.0 ! ! D55 D(24,15,16,17) 179.9984 -DE/DX = 0.0 ! ! D56 D(24,15,16,23) -0.001 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D58 D(15,16,17,22) -179.9995 -DE/DX = 0.0 ! ! D59 D(23,16,17,18) 179.9995 -DE/DX = 0.0 ! ! D60 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.0001 -DE/DX = 0.0 ! ! D62 D(16,17,18,21) -179.9999 -DE/DX = 0.0 ! ! D63 D(22,17,18,19) 179.9997 -DE/DX = 0.0 ! ! D64 D(22,17,18,21) -0.0004 -DE/DX = 0.0 ! ! D65 D(17,18,19,14) 0.0002 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) -180.0004 -DE/DX = 0.0 ! ! D67 D(21,18,19,14) -179.9997 -DE/DX = 0.0 ! ! D68 D(21,18,19,20) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -618.111010 -618.111021 -618.111060 -618.111128 -618.111197 R1 1.393058 1.393055 1.393068 1.393073 1.393078 R2 1.395357 1.395392 1.395426 1.395491 1.395538 R3 1.086886 1.086884 1.086885 1.086887 1.086887 R4 1.408635 1.408653 1.408593 1.408511 1.408436 R5 1.087771 1.087770 1.087761 1.087755 1.087751 R6 1.410298 1.410230 1.410147 1.410064 1.409988 R7 1.462845 1.462785 1.462854 1.462968 1.463105 R8 1.390663 1.390679 1.390726 1.390809 1.390872 R9 1.085949 1.085979 1.085998 1.086052 1.086086 R10 1.398766 1.398751 1.398720 1.398671 1.398635 R11 1.086994 1.086997 1.086995 1.086997 1.086998 R12 1.086529 1.086529 1.086533 1.086540 1.086546 R13 1.353476 1.353456 1.353455 1.353392 1.353292 R14 1.089524 1.089539 1.089592 1.089642 1.089669 R15 1.454935 1.455036 1.454998 1.454932 1.454896 R16 1.088452 1.088506 1.088607 1.088719 1.088845 R17 1.353561 1.353535 1.353473 1.353400 1.353321 R18 1.088555 1.088555 1.088605 1.088731 1.088870 R19 1.462794 1.462760 1.462829 1.462940 1.463083 R20 1.089668 1.089652 1.089651 1.089666 1.089681 R21 1.410233 1.410239 1.410163 1.410023 1.409925 R22 1.408693 1.408657 1.408573 1.408506 1.408440 R23 1.390612 1.390639 1.390745 1.390832 1.390875 R24 1.085950 1.085965 1.085993 1.085994 1.085986 R25 1.398785 1.398764 1.398696 1.398650 1.398632 R26 1.087001 1.086999 1.086993 1.086996 1.086996 R27 1.395383 1.395405 1.395463 1.395499 1.395505 R28 1.086531 1.086533 1.086540 1.086545 1.086549 R29 1.393068 1.393064 1.393044 1.393054 1.393088 R30 1.086881 1.086880 1.086883 1.086883 1.086885 R31 1.087748 1.087742 1.087725 1.087728 1.087734 A1 120.091395 120.089889 120.091930 120.094058 120.093982 A2 119.734735 119.735127 119.734509 119.736217 119.739084 A3 120.173870 120.174981 120.173561 120.169721 120.166929 A4 121.419031 121.412347 121.397725 121.379999 121.368223 A5 119.657262 119.659558 119.661642 119.669509 119.677202 A6 118.923707 118.928074 118.940459 118.950072 118.954033 A7 117.626689 117.635861 117.652279 117.674343 117.691091 A8 118.646275 118.662017 118.705852 118.760957 118.793396 A9 123.727036 123.702121 123.641807 123.564522 123.515308 A10 120.970552 120.967985 120.965751 120.959423 120.954281 A11 119.937768 119.924793 119.893204 119.860594 119.841969 A12 119.091680 119.107113 119.140001 119.177401 119.200385 A13 120.530890 120.527679 120.517821 120.507518 120.500014 A14 119.526274 119.527518 119.532752 119.539906 119.545455 A15 119.942836 119.944748 119.949073 119.951787 119.953472 A16 119.361443 119.366128 119.373546 119.382352 119.389375 A17 120.372078 120.370987 120.365640 120.359462 120.355032 A18 120.266479 120.262863 120.260593 120.257635 120.254864 A19 127.291093 127.278184 127.235239 127.171210 127.151409 A20 114.260310 114.278410 114.352280 114.462795 114.559451 A21 118.448598 118.442464 118.406606 118.353185 118.272217 A22 127.257132 127.221397 127.096237 126.921449 126.709622 A23 118.383161 118.389702 118.419021 118.457827 118.529531 A24 114.359706 114.388763 114.484243 114.618932 114.755652 A25 127.263870 127.221273 127.082579 126.890884 126.674157 A26 114.363845 114.390606 114.487585 114.609849 114.737459 A27 118.372284 118.387820 118.429005 118.497240 118.582931 A28 127.233424 127.244127 127.235300 127.217288 127.214997 A29 118.460607 118.435978 118.384929 118.319393 118.239903 A30 114.305969 114.318328 114.372188 114.449527 114.527702 A31 123.668331 123.662408 123.633727 123.587278 123.549914 A32 118.698913 118.699653 118.708208 118.736055 118.761798 A33 117.632757 117.637932 117.658003 117.676572 117.688190 A34 120.976709 120.973431 120.962295 120.957384 120.957499 A35 119.918312 119.912800 119.893666 119.866261 119.846493 A36 119.104980 119.113494 119.142652 119.173895 119.192950 A37 120.522384 120.520768 120.514599 120.505919 120.497946 A38 119.529665 119.531413 119.535602 119.542183 119.548245 A39 119.947951 119.947739 119.949375 119.951131 119.952811 A40 119.366197 119.368977 119.379167 119.386870 119.391237 A41 120.263664 120.261075 120.257952 120.255533 120.253860 A42 120.370139 120.369881 120.362562 120.357046 120.354220 A43 120.094123 120.093095 120.089075 120.088838 120.090916 A44 120.174677 120.175040 120.171736 120.168794 120.167225 A45 119.731200 119.731866 119.739188 119.742367 119.741858 A46 121.407830 121.405498 121.395435 121.382004 121.371247 A47 118.940886 118.942333 118.942047 118.944581 118.948329 A48 119.651284 119.652122 119.662244 119.672941 119.679882 D1 0.000000 -0.001055 0.075039 0.142349 0.154452 D2 180.000000 179.946631 179.921704 179.904001 179.883675 D3 180.000000 -179.981592 -179.926208 -179.881455 -179.870101 D4 0.000000 -0.033905 -0.079544 -0.119804 -0.140878 D5 0.000000 0.049008 0.112720 0.165376 0.194415 D6 180.000000 179.995789 179.942169 179.896094 179.884462 D7 180.000000 -179.970541 -179.886027 -179.810715 -179.780926 D8 0.000000 -0.023761 -0.056578 -0.079997 -0.090879 D9 0.000000 -0.084886 -0.306826 -0.494893 -0.562353 D10 180.000000 179.925744 179.780883 179.653196 179.596358 D11 180.000000 179.967054 179.845430 179.741781 179.706511 D12 0.000000 -0.022316 -0.066861 -0.110129 -0.134778 D13 0.000000 0.125473 0.359867 0.554045 0.637616 D14 180.000000 -179.753066 -179.265255 -178.856685 -178.689662 D15 180.000000 -179.885739 -179.732539 -179.601753 -179.529209 D16 0.000000 0.235723 0.642340 0.987518 1.143513 D17 180.000000 -178.780025 -175.769648 -173.157287 -172.091401 D18 0.000000 0.858154 3.326822 5.508141 6.373716 D19 0.000000 1.231294 4.323672 7.000104 8.077157 D20 180.000000 -179.130527 -176.579857 -174.334468 -173.457727 D21 0.000000 -0.080971 -0.183374 -0.263978 -0.308749 D22 180.000000 -179.996230 -179.967115 -179.940555 -179.934107 D23 180.000000 179.798545 179.444527 179.150717 179.022781 D24 0.000000 -0.116714 -0.339213 -0.525860 -0.602577 D25 0.000000 -0.008437 -0.059035 -0.105029 -0.117886 D26 180.000000 -179.955277 -179.888667 -179.836026 -179.808250 D27 180.000000 179.906468 179.723806 179.570217 179.505943 D28 0.000000 -0.040371 -0.105826 -0.160780 -0.184420 D29 180.000000 -179.566213 -179.001197 -178.581488 -178.385830 D30 0.000000 0.577298 1.271109 1.933836 2.490232 D31 0.000000 0.808883 1.934625 2.798881 3.199300 D32 180.000000 -179.047605 -177.793069 -176.685795 -175.924639 D33 0.000000 3.600008 7.200017 10.799996 14.399994 D34 180.000000 -176.604485 -173.139752 -169.729816 -166.467943 D35 180.000000 -176.538614 -173.063137 -169.698361 -166.447576 D36 0.000000 3.256893 6.597093 9.771826 12.684486 D37 180.000000 -179.571199 -179.062895 -178.697652 -178.526464 D38 0.000000 0.912404 2.000177 2.734907 3.081407 D39 0.000000 0.640500 1.288714 1.850442 2.371236 D40 180.000000 -178.875897 -177.648213 -176.716999 -176.020893 D41 0.000000 2.181086 5.199818 6.936072 7.633455 D42 180.000000 -177.850631 -174.892393 -173.178478 -172.482686 D43 180.000000 -178.285576 -175.826943 -174.449253 -173.923527 D44 0.000000 1.682707 4.080847 5.436197 5.960331 D45 180.000000 -179.829945 -179.657296 -179.547709 -179.482882 D46 0.000000 0.362650 0.774763 1.027582 1.158393 D47 0.000000 0.201458 0.434013 0.565711 0.632097 D48 180.000000 -179.605946 -179.133928 -178.858998 -178.726628 D49 180.000000 179.859014 179.696988 179.604360 179.564898 D50 0.000000 -0.061318 -0.111807 -0.144362 -0.166298 D51 0.000000 -0.170785 -0.389690 -0.503394 -0.544412 D52 180.000000 179.908883 179.801514 179.747884 179.724392 D53 0.000000 -0.100817 -0.203758 -0.267737 -0.312193 D54 180.000000 -179.997398 -179.966753 -179.949074 -179.948742 D55 180.000000 179.708102 179.367378 179.160895 179.050661 D56 0.000000 -0.188478 -0.395617 -0.520442 -0.585888 D57 0.000000 -0.037692 -0.086464 -0.112700 -0.117564 D58 180.000000 -179.943409 -179.881978 -179.843619 -179.817975 D59 180.000000 179.858459 179.675550 179.567334 179.517516 D60 0.000000 -0.047258 -0.119963 -0.163585 -0.182896 D61 0.000000 0.068690 0.131771 0.176202 0.206315 D62 180.000000 -179.931979 -179.855057 -179.808131 -179.786021 D63 180.000000 179.974302 179.927065 179.906843 179.906419 D64 0.000000 -0.026366 -0.059762 -0.077490 -0.085917 D65 0.000000 0.038212 0.112443 0.139682 0.133059 D66 180.000000 179.957988 179.919885 179.886604 179.862321 D67 180.000000 -179.961123 -179.900673 -179.875918 -179.874572 D68 0.000000 -0.041347 -0.093230 -0.128996 -0.145310 6 7 8 9 10 Eigenvalues -- -618.111247 -618.111263 -618.111234 -618.111149 -618.110999 R1 1.393097 1.393144 1.393179 1.393221 1.393264 R2 1.395564 1.395557 1.395556 1.395546 1.395538 R3 1.086887 1.086886 1.086884 1.086884 1.086885 R4 1.408354 1.408242 1.408143 1.408035 1.407914 R5 1.087745 1.087737 1.087728 1.087726 1.087725 R6 1.409897 1.409792 1.409671 1.409509 1.409354 R7 1.463277 1.463503 1.463759 1.464089 1.464450 R8 1.390926 1.390963 1.391012 1.391073 1.391133 R9 1.086102 1.086105 1.086098 1.086086 1.086086 R10 1.398607 1.398599 1.398570 1.398533 1.398495 R11 1.086998 1.086994 1.086992 1.086992 1.086993 R12 1.086553 1.086559 1.086564 1.086568 1.086573 R13 1.353153 1.352946 1.352757 1.352468 1.352135 R14 1.089689 1.089713 1.089733 1.089755 1.089773 R15 1.454914 1.455089 1.455280 1.455683 1.456222 R16 1.088991 1.089150 1.089316 1.089489 1.089663 R17 1.353190 1.352988 1.352788 1.352486 1.352143 R18 1.089025 1.089182 1.089342 1.089497 1.089657 R19 1.463269 1.463495 1.463728 1.464052 1.464404 R20 1.089700 1.089725 1.089747 1.089783 1.089809 R21 1.409826 1.409696 1.409596 1.409493 1.409390 R22 1.408366 1.408298 1.408197 1.408049 1.407888 R23 1.390918 1.390994 1.391049 1.391102 1.391147 R24 1.085990 1.086011 1.086034 1.086074 1.086109 R25 1.398609 1.398562 1.398524 1.398494 1.398481 R26 1.086994 1.086989 1.086987 1.086990 1.086993 R27 1.395516 1.395549 1.395570 1.395574 1.395553 R28 1.086553 1.086557 1.086560 1.086564 1.086568 R29 1.393124 1.393140 1.393174 1.393216 1.393276 R30 1.086887 1.086891 1.086892 1.086891 1.086889 R31 1.087734 1.087731 1.087727 1.087725 1.087725 A1 120.092794 120.092048 120.090909 120.090242 120.089821 A2 119.742168 119.742739 119.744404 119.745842 119.747286 A3 120.165035 120.165212 120.164686 120.163914 120.162891 A4 121.358591 121.348551 121.340065 121.332032 121.323913 A5 119.684172 119.689261 119.695143 119.699964 119.703995 A6 118.956625 118.961517 118.964062 118.967268 118.971384 A7 117.706069 117.720932 117.733832 117.745861 117.758434 A8 118.814804 118.832027 118.842925 118.847872 118.852364 A9 123.478957 123.446926 123.423154 123.406209 123.389166 A10 120.950071 120.947413 120.945461 120.945012 120.943969 A11 119.827908 119.815209 119.805102 119.797698 119.791864 A12 119.218233 119.233310 119.245106 119.252848 119.259655 A13 120.493179 120.485332 120.478111 120.470903 120.464179 A14 119.550739 119.557549 119.563021 119.566925 119.570084 A15 119.954832 119.955733 119.957352 119.960605 119.964136 A16 119.395869 119.401989 119.407556 119.411758 119.415467 A17 120.350948 120.348168 120.344883 120.341210 120.337638 A18 120.252363 120.248975 120.246619 120.246063 120.245908 A19 127.155597 127.172642 127.194358 127.224256 127.249776 A20 114.648258 114.730605 114.807697 114.878179 114.939736 A21 118.176785 118.076081 117.976771 117.877372 117.792260 A22 126.465050 126.198692 125.929326 125.643394 125.387882 A23 118.623921 118.740015 118.846957 118.965261 119.071967 A24 114.899252 115.038558 115.184328 115.328516 115.446954 A25 126.432297 126.176500 125.914984 125.640743 125.388956 A26 114.877096 115.017586 115.166813 115.316348 115.441478 A27 118.678501 118.782861 118.879121 118.981338 119.078067 A28 127.220470 127.223113 127.226250 127.230486 127.238873 A29 118.152526 118.061781 117.969560 117.875395 117.791241 A30 114.607504 114.694559 114.783681 114.874892 114.952489 A31 123.517308 123.484530 123.449836 123.416479 123.388666 A32 118.782176 118.803279 118.824681 118.842396 118.855259 A33 117.700413 117.712072 117.725333 117.740956 117.755939 A34 120.957270 120.957362 120.955835 120.950447 120.944946 A35 119.831983 119.822021 119.810828 119.802364 119.794307 A36 119.207187 119.216558 119.228849 119.242443 119.255867 A37 120.490139 120.482748 120.475645 120.470439 120.465990 A38 119.553234 119.555169 119.558568 119.561955 119.566684 A39 119.955430 119.960710 119.964267 119.965999 119.965676 A40 119.395707 119.398840 119.402963 119.407720 119.411786 A41 120.253246 120.254100 120.253469 120.251441 120.247146 A42 120.350270 120.346218 120.342663 120.339904 120.340114 A43 120.092629 120.094905 120.096230 120.094574 120.092634 A44 120.164276 120.161252 120.159117 120.159313 120.161857 A45 119.743095 119.743843 119.744652 119.746111 119.745504 A46 121.360452 121.350355 121.340044 121.331915 121.324788 A47 118.952862 118.956602 118.962178 118.968032 118.973602 A48 119.686114 119.692449 119.697179 119.699444 119.700989 D1 0.151246 0.145310 0.144568 0.144667 0.140124 D2 179.863771 179.844203 179.830587 179.829158 179.830810 D3 -179.868105 -179.868958 -179.867144 -179.869259 -179.875112 D4 -0.155581 -0.170065 -0.181125 -0.184768 -0.184426 D5 0.211733 0.226810 0.240216 0.244247 0.247173 D6 179.883174 179.888868 179.888066 179.887072 179.886761 D7 -179.768833 -179.758861 -179.748023 -179.741769 -179.737527 D8 -0.097393 -0.096802 -0.100172 -0.098944 -0.097939 D9 -0.589342 -0.607157 -0.629053 -0.637158 -0.635873 D10 179.555548 179.512096 179.476190 179.446729 179.431484 D11 179.696090 179.691809 179.682685 179.676092 179.671226 D12 -0.159019 -0.188938 -0.212072 -0.240021 -0.261416 D13 0.681451 0.714368 0.746825 0.758992 0.762497 D14 -178.604944 -178.546323 -178.490349 -178.468640 -178.459055 D15 -179.470752 -179.410836 -179.363628 -179.329026 -179.308161 D16 1.242853 1.328472 1.399198 1.443342 1.470286 D17 -171.524674 -171.125338 -170.813483 -170.645885 -170.584811 D18 6.832310 7.175306 7.465043 7.671435 7.815147 D19 8.629120 9.001179 9.298126 9.443050 9.486577 D20 -173.013896 -172.698177 -172.423348 -172.239631 -172.113464 D21 -0.339457 -0.363857 -0.384362 -0.392586 -0.397577 D22 -179.932651 -179.935471 -179.936286 -179.937180 -179.937040 D23 178.951225 178.901075 178.857024 178.839194 178.828060 D24 -0.641969 -0.670540 -0.694901 -0.705400 -0.711403 D25 -0.118423 -0.118496 -0.121394 -0.121414 -0.119635 D26 -179.790193 -179.780896 -179.769598 -179.764585 -179.759560 D27 179.473128 179.451413 179.428763 179.421387 179.418013 D28 -0.198642 -0.210987 -0.219440 -0.221784 -0.221912 D29 -178.324641 -178.368392 -178.489989 -178.721843 -178.982025 D30 2.992175 3.458051 3.909762 4.303442 4.696756 D31 3.369442 3.380981 3.279419 3.005117 2.658013 D32 -175.313742 -174.792576 -174.320830 -173.969598 -173.663206 D33 17.999990 21.600061 25.200105 28.800045 32.400036 D34 -163.291258 -160.179004 -157.112829 -154.098358 -151.127811 D35 -163.274330 -160.167473 -157.122616 -154.128236 -151.160552 D36 15.434422 18.053461 20.564451 22.973360 25.311601 D37 -178.452568 -178.443775 -178.492162 -178.645289 -178.880647 D38 3.248470 3.301071 3.249677 3.039916 2.721338 D39 2.882675 3.395652 3.898561 4.349893 4.764686 D40 -175.416287 -174.859502 -174.359600 -173.964902 -173.633330 D41 8.132286 8.630893 9.060870 9.454095 9.693042 D42 -171.987672 -171.497840 -171.083291 -170.698932 -170.443983 D43 -173.517311 -173.063800 -172.633568 -172.187889 -171.870051 D44 6.362732 6.807466 7.222272 7.659085 7.992925 D45 -179.438244 -179.411257 -179.402308 -179.411037 -179.399009 D46 1.253613 1.327395 1.374248 1.387482 1.410624 D47 0.680504 0.716165 0.740373 0.740414 0.736607 D48 -178.627639 -178.545183 -178.483071 -178.461067 -178.453761 D49 179.540035 179.525972 179.522930 179.525038 179.509665 D50 -0.183803 -0.192790 -0.194669 -0.190025 -0.202816 D51 -0.572922 -0.595308 -0.612954 -0.619279 -0.619620 D52 179.703240 179.685931 179.669446 179.665658 179.667898 D53 -0.348056 -0.375185 -0.392715 -0.391157 -0.386411 D54 -179.949882 -179.948628 -179.944095 -179.929822 -179.918880 D55 178.964346 178.890570 178.835183 178.814730 178.808255 D56 -0.637480 -0.682873 -0.716197 -0.723934 -0.724215 D57 -0.115570 -0.111291 -0.107659 -0.104456 -0.105724 D58 -179.796122 -179.778655 -179.762686 -179.754073 -179.751795 D59 179.484655 179.460422 179.441900 179.432344 179.424880 D60 -0.195897 -0.206942 -0.213127 -0.217273 -0.221191 D61 0.224117 0.233051 0.235962 0.226557 0.223704 D62 -179.772188 -179.762189 -179.753854 -179.752050 -179.748344 D63 179.904352 179.900103 179.890675 179.875858 179.869439 D64 -0.091953 -0.095138 -0.099141 -0.102749 -0.102609 D65 0.128910 0.129351 0.133706 0.144769 0.148381 D66 179.850755 179.846076 179.849262 179.857781 179.858804 D67 -179.874770 -179.875389 -179.876436 -179.876535 -179.879453 D68 -0.152924 -0.158664 -0.160880 -0.163524 -0.169031 11 12 13 14 15 Eigenvalues -- -618.110774 -618.110472 -618.110091 -618.109634 -618.109106 R1 1.393324 1.393382 1.393449 1.393519 1.393578 R2 1.395513 1.395501 1.395485 1.395479 1.395473 R3 1.086887 1.086889 1.086893 1.086893 1.086895 R4 1.407775 1.407629 1.407475 1.407313 1.407151 R5 1.087726 1.087727 1.087725 1.087720 1.087719 R6 1.409233 1.409099 1.408983 1.408850 1.408710 R7 1.464818 1.465254 1.465695 1.466189 1.466685 R8 1.391170 1.391223 1.391264 1.391325 1.391385 R9 1.086095 1.086106 1.086125 1.086148 1.086178 R10 1.398477 1.398445 1.398421 1.398381 1.398348 R11 1.086994 1.086995 1.086995 1.086993 1.086992 R12 1.086578 1.086583 1.086588 1.086596 1.086599 R13 1.351771 1.351335 1.350878 1.350356 1.349785 R14 1.089792 1.089800 1.089804 1.089814 1.089820 R15 1.456869 1.457700 1.458671 1.459796 1.461098 R16 1.089836 1.090027 1.090214 1.090422 1.090630 R17 1.351764 1.351326 1.350845 1.350310 1.349742 R18 1.089832 1.090015 1.090208 1.090420 1.090628 R19 1.464782 1.465204 1.465642 1.466120 1.466618 R20 1.089832 1.089838 1.089838 1.089831 1.089814 R21 1.409249 1.409123 1.408977 1.408837 1.408692 R22 1.407759 1.407600 1.407470 1.407316 1.407168 R23 1.391214 1.391264 1.391324 1.391379 1.391435 R24 1.086152 1.086188 1.086228 1.086257 1.086280 R25 1.398454 1.398449 1.398440 1.398431 1.398408 R26 1.086995 1.086995 1.086995 1.086994 1.086995 R27 1.395545 1.395508 1.395479 1.395445 1.395423 R28 1.086574 1.086580 1.086585 1.086593 1.086598 R29 1.393308 1.393365 1.393409 1.393470 1.393530 R30 1.086889 1.086889 1.086890 1.086892 1.086894 R31 1.087725 1.087723 1.087722 1.087720 1.087721 A1 120.089003 120.088008 120.087563 120.086356 120.085867 A2 119.748337 119.750185 119.751668 119.753984 119.754424 A3 120.162657 120.161802 120.160759 120.159643 120.159683 A4 121.316909 121.308788 121.300834 121.291166 121.282339 A5 119.707236 119.711080 119.714806 119.719334 119.721736 A6 118.975203 118.979534 118.983788 118.988919 118.995269 A7 117.770218 117.784148 117.797307 117.814053 117.829769 A8 118.855101 118.859136 118.866212 118.875921 118.887903 A9 123.374660 123.356702 123.336467 123.310015 123.282321 A10 120.942504 120.939780 120.937436 120.932628 120.928026 A11 119.785554 119.780136 119.774166 119.767209 119.762006 A12 119.267419 119.275472 119.283681 119.295173 119.304694 A13 120.458292 120.452378 120.446812 120.441373 120.436722 A14 119.574873 119.578889 119.583484 119.588091 119.590211 A15 119.965248 119.967158 119.968142 119.968964 119.971449 A16 119.418960 119.422887 119.426080 119.430458 119.433184 A17 120.335684 120.332837 120.330909 120.328459 120.326597 A18 120.244386 120.243306 120.242034 120.240070 120.239162 A19 127.277992 127.293532 127.300578 127.289786 127.265972 A20 114.994887 115.042984 115.087975 115.129652 115.170424 A21 117.711574 117.650720 117.601705 117.573067 117.557775 A22 125.150003 124.951223 124.778382 124.648436 124.542898 A23 119.165377 119.241507 119.302641 119.338942 119.364623 A24 115.554221 115.633258 115.697018 115.738730 115.764606 A25 125.156284 124.951318 124.771266 124.629441 124.516320 A26 115.557602 115.646022 115.718781 115.763778 115.789577 A27 119.156466 119.228079 119.283285 119.325194 119.357991 A28 127.249122 127.261490 127.273807 127.283931 127.281654 A29 117.717286 117.654446 117.603977 117.565505 117.542806 A30 115.018294 115.071135 115.111442 115.141868 115.168750 A31 123.371027 123.354021 123.345402 123.332095 123.315799 A32 118.858637 118.859872 118.854839 118.851468 118.853087 A33 117.770254 117.786068 117.799754 117.816437 117.831109 A34 120.939385 120.932873 120.927116 120.921345 120.917077 A35 119.789214 119.782167 119.778838 119.772368 119.768555 A36 119.266451 119.280008 119.289108 119.301278 119.309191 A37 120.462037 120.457777 120.454581 120.449141 120.444356 A38 119.568871 119.573735 119.576748 119.581917 119.586111 A39 119.967427 119.966830 119.967081 119.967403 119.967983 A40 119.415639 119.420123 119.423567 119.428631 119.432133 A41 120.245918 120.242022 120.239589 120.238009 120.235207 A42 120.337475 120.336872 120.335863 120.332341 120.331642 A43 120.090018 120.087223 120.084026 120.081689 120.080176 A44 120.161500 120.163165 120.164108 120.162919 120.164475 A45 119.748474 119.749602 119.751857 119.755383 119.755334 A46 121.318758 121.312008 121.307085 121.298818 121.291120 A47 118.976306 118.980774 118.982588 118.987149 118.991631 A48 119.704279 119.706522 119.709620 119.713307 119.716510 D1 0.136532 0.136050 0.144201 0.157578 0.177305 D2 179.839981 179.851713 179.866214 179.877366 179.879889 D3 -179.883302 -179.889564 -179.892417 -179.890888 -179.881773 D4 -0.179852 -0.173901 -0.170404 -0.171100 -0.179188 D5 0.244501 0.241102 0.235745 0.231431 0.227668 D6 179.887075 179.883662 179.877064 179.866146 179.854472 D7 -179.735582 -179.733178 -179.727486 -179.719904 -179.713013 D8 -0.093009 -0.090617 -0.086167 -0.085190 -0.086209 D9 -0.626706 -0.619815 -0.622423 -0.631544 -0.652609 D10 179.424600 179.422567 179.419641 179.404905 179.377075 D11 179.667723 179.662488 179.653577 179.646667 179.642693 D12 -0.280971 -0.295130 -0.304360 -0.316884 -0.327623 D13 0.753708 0.744003 0.738243 0.734106 0.740940 D14 -178.466961 -178.469051 -178.466018 -178.447498 -178.417793 D15 -179.300101 -179.300437 -179.305849 -179.304085 -179.290150 D16 1.479230 1.486509 1.489890 1.514310 1.551117 D17 -170.627372 -170.635136 -170.633978 -170.403602 -170.018970 D18 7.893808 8.024120 8.194176 8.568309 9.074378 D19 9.426989 9.409755 9.410560 9.634974 10.012432 D20 -172.051831 -171.930989 -171.761286 -171.393116 -170.894220 D21 -0.394633 -0.388402 -0.379704 -0.366457 -0.357674 D22 -179.936149 -179.931577 -179.924963 -179.910198 -179.894907 D23 178.830018 178.828568 178.828406 178.818959 178.804854 D24 -0.711498 -0.714607 -0.716852 -0.724782 -0.732378 D25 -0.116647 -0.116092 -0.119059 -0.127907 -0.138226 D26 -179.759553 -179.758979 -179.760703 -179.762950 -179.765362 D27 179.423079 179.425308 179.424449 179.414096 179.397241 D28 -0.219827 -0.217578 -0.217195 -0.220947 -0.229895 D29 -179.281734 -179.612416 -179.950206 179.682913 179.300553 D30 5.063381 5.401044 5.706118 5.961184 6.165348 D31 2.232249 1.758904 1.247387 0.732958 0.226128 D32 -173.422636 -173.227635 -173.096289 -172.988771 -172.909077 D33 36.000038 39.600054 43.200058 46.800075 50.399956 D34 -148.193617 -145.260188 -142.331865 -139.360049 -136.324974 D35 -148.205339 -145.251678 -142.273332 -139.274969 -136.242231 D36 27.601006 29.888079 32.194746 34.564907 37.032839 D37 -179.199024 -179.570931 -180.000047 179.564716 179.159928 D38 2.302414 1.808751 1.259059 0.695592 0.159009 D39 5.133479 5.450125 5.714644 5.928728 6.108342 D40 -173.365083 -173.170192 -173.026250 -172.940397 -172.892577 D41 9.857036 9.925734 9.920340 9.954714 10.085338 D42 -170.249552 -170.147283 -170.105427 -170.039823 -169.887453 D43 -171.609733 -171.423449 -171.311907 -171.152702 -170.893437 D44 8.283679 8.503533 8.662326 8.852760 9.133771 D45 -179.371672 -179.339237 -179.301673 -179.269306 -179.242336 D46 1.443723 1.476171 1.512451 1.550571 1.591202 D47 0.733830 0.733046 0.723840 0.725284 0.730716 D48 -178.450774 -178.451546 -178.462036 -178.454839 -178.435745 D49 179.477741 179.440518 179.398568 179.359217 179.323502 D50 -0.226451 -0.255128 -0.294635 -0.329786 -0.362747 D51 -0.622860 -0.628422 -0.625766 -0.635623 -0.650787 D52 179.672948 179.675932 179.681031 179.675374 179.662964 D53 -0.379311 -0.372255 -0.358180 -0.347637 -0.343187 D54 -179.909627 -179.903734 -179.899284 -179.896276 -179.890191 D55 178.809497 178.816375 178.831630 178.836296 178.827053 D56 -0.720819 -0.715103 -0.709475 -0.712343 -0.719951 D57 -0.110924 -0.117743 -0.129673 -0.143663 -0.148379 D58 -179.754108 -179.758393 -179.770614 -179.777763 -179.782628 D59 179.417520 179.411893 179.409639 179.403236 179.396894 D60 -0.225664 -0.228757 -0.231302 -0.230865 -0.237355 D61 0.222933 0.223461 0.228849 0.234476 0.229572 D62 -179.744212 -179.741050 -179.736552 -179.729940 -179.726921 D63 179.865784 179.863763 179.869438 179.868225 179.863461 D64 -0.101361 -0.100748 -0.095963 -0.096191 -0.093032 D65 0.153351 0.159019 0.158103 0.164433 0.179473 D66 179.855423 179.852490 179.849110 179.851212 179.863482 D67 -179.879368 -179.876323 -179.876352 -179.871005 -179.863855 D68 -0.177296 -0.182851 -0.185346 -0.184227 -0.179847 16 17 18 19 20 Eigenvalues -- -618.108514 -618.107869 -618.107178 -618.106454 -618.105711 R1 1.393636 1.393679 1.393730 1.393777 1.393842 R2 1.395446 1.395409 1.395348 1.395288 1.395209 R3 1.086895 1.086891 1.086894 1.086893 1.086890 R4 1.406993 1.406849 1.406706 1.406590 1.406449 R5 1.087717 1.087719 1.087722 1.087727 1.087730 R6 1.408554 1.408403 1.408265 1.408136 1.408022 R7 1.467201 1.467685 1.468204 1.468673 1.469187 R8 1.391454 1.391521 1.391559 1.391608 1.391635 R9 1.086214 1.086238 1.086264 1.086276 1.086281 R10 1.398330 1.398304 1.398315 1.398307 1.398320 R11 1.086990 1.086995 1.086996 1.086998 1.086999 R12 1.086603 1.086602 1.086601 1.086604 1.086611 R13 1.349173 1.348531 1.347862 1.347196 1.346496 R14 1.089825 1.089832 1.089838 1.089853 1.089846 R15 1.462563 1.464145 1.465940 1.467799 1.469838 R16 1.090837 1.091050 1.091250 1.091467 1.091640 R17 1.349141 1.348507 1.347846 1.347153 1.346450 R18 1.090846 1.091079 1.091291 1.091513 1.091706 R19 1.467138 1.467675 1.468203 1.468687 1.469193 R20 1.089809 1.089822 1.089845 1.089877 1.089883 R21 1.408539 1.408389 1.408237 1.408115 1.407981 R22 1.407018 1.406843 1.406714 1.406561 1.406437 R23 1.391494 1.391541 1.391594 1.391611 1.391655 R24 1.086303 1.086318 1.086332 1.086344 1.086342 R25 1.398364 1.398315 1.398268 1.398263 1.398233 R26 1.086995 1.086997 1.086996 1.086997 1.087000 R27 1.395419 1.395397 1.395382 1.395314 1.395278 R28 1.086604 1.086606 1.086603 1.086605 1.086603 R29 1.393593 1.393681 1.393727 1.393817 1.393855 R30 1.086896 1.086894 1.086899 1.086896 1.086897 R31 1.087723 1.087724 1.087731 1.087729 1.087738 A1 120.085207 120.081942 120.079547 120.076050 120.071296 A2 119.755632 119.753510 119.754602 119.753181 119.755396 A3 120.159122 120.164508 120.165809 120.170733 120.173271 A4 121.275103 121.273839 121.273622 121.278239 121.282177 A5 119.723176 119.719455 119.716978 119.711728 119.706195 A6 119.000961 119.005867 119.008550 119.009247 119.010958 A7 117.844588 117.854949 117.862357 117.864073 117.868480 A8 118.892417 118.879119 118.855911 118.824148 118.791941 A9 123.262994 123.265929 123.281716 123.311751 123.339540 A10 120.922888 120.916573 120.913442 120.911391 120.907075 A11 119.758918 119.764902 119.773025 119.787666 119.799057 A12 119.312697 119.313101 119.308342 119.296213 119.289585 A13 120.433263 120.433933 120.433201 120.435334 120.437844 A14 119.592553 119.588765 119.589751 119.586023 119.585577 A15 119.972558 119.975735 119.975593 119.977301 119.975404 A16 119.434801 119.434686 119.433957 119.431354 119.429959 A17 120.325683 120.327228 120.329439 120.333192 120.335290 A18 120.238419 120.236996 120.235570 120.234485 120.233876 A19 127.244937 127.248104 127.269181 127.307428 127.349446 A20 115.200453 115.209075 115.194049 115.161161 115.116868 A21 117.550061 117.539448 117.534539 117.530142 117.533142 A22 124.456742 124.390963 124.336717 124.312693 124.293216 A23 119.380052 119.392222 119.417808 119.433302 119.464325 A24 115.779858 115.781896 115.765790 115.740831 115.711480 A25 124.440766 124.399110 124.372823 124.360480 124.353639 A26 115.799366 115.783199 115.756802 115.722438 115.682479 A27 119.371460 119.383110 119.396549 119.415574 119.446502 A28 127.261970 127.245507 127.239861 127.270442 127.303423 A29 117.538519 117.543462 117.554572 117.556436 117.565580 A30 115.194441 115.207477 115.203415 115.172047 115.130600 A31 123.289285 123.269733 123.264781 123.281386 123.310747 A32 118.865137 118.873723 118.874934 118.855735 118.828376 A33 117.845573 117.856544 117.860284 117.862877 117.860875 A34 120.915325 120.913782 120.915802 120.915484 120.916362 A35 119.763292 119.766515 119.774588 119.789077 119.808083 A36 119.315813 119.313900 119.303860 119.289983 119.270518 A37 120.438031 120.435297 120.433800 120.435330 120.438884 A38 119.590252 119.589721 119.587366 119.584720 119.578178 A39 119.970130 119.973395 119.977282 119.978492 119.981621 A40 119.434977 119.434336 119.430569 119.427068 119.420462 A41 120.235375 120.235205 120.239698 120.239273 120.243718 A42 120.328597 120.329335 120.328618 120.332608 120.334788 A43 120.080806 120.081242 120.082700 120.080736 120.079353 A44 120.163143 120.166501 120.166897 120.171777 120.175144 A45 119.756022 119.752214 119.750344 119.747417 119.745434 A46 121.281052 121.274370 121.272431 121.274392 121.280354 A47 118.997606 119.007803 119.012557 119.018209 119.019149 A48 119.720575 119.717044 119.714264 119.706743 119.699915 D1 0.197413 0.211028 0.212658 0.204462 0.194959 D2 179.876809 179.874467 179.873902 179.878616 179.894149 D3 -179.874065 -179.861724 -179.862138 -179.863960 -179.875051 D4 -0.194669 -0.198285 -0.200894 -0.189806 -0.175861 D5 0.223455 0.215881 0.209245 0.202837 0.190864 D6 179.843283 179.836909 179.840207 179.845633 179.851305 D7 -179.704776 -179.711065 -179.715650 -179.728453 -179.738831 D8 -0.084949 -0.090037 -0.084687 -0.085657 -0.078390 D9 -0.669375 -0.672853 -0.660247 -0.633523 -0.599024 D10 179.340616 179.308832 179.294799 179.307650 179.331433 D11 179.648963 179.661358 179.676161 179.690083 179.699739 D12 -0.341046 -0.356957 -0.368794 -0.368744 -0.369804 D13 0.738667 0.725819 0.703478 0.671992 0.632950 D14 -178.402485 -178.421170 -178.461961 -178.531270 -178.608777 D15 -179.271794 -179.255000 -179.249424 -179.266336 -179.294098 D16 1.587054 1.598011 1.585136 1.530402 1.464175 D17 -169.642587 -169.507480 -169.673251 -170.113696 -170.724372 D18 9.556377 9.802635 9.765680 9.463052 8.998635 D19 10.367978 10.473153 10.279208 9.824073 9.202040 D20 -170.433059 -170.216732 -170.281860 -170.599180 -171.074954 D21 -0.339634 -0.320560 -0.302624 -0.284808 -0.266090 D22 -179.875607 -179.865047 -179.863653 -179.863263 -179.871586 D23 178.805300 178.830233 178.866643 178.922318 178.979450 D24 -0.730673 -0.714255 -0.694386 -0.656137 -0.626047 D25 -0.152878 -0.161471 -0.164523 -0.162897 -0.155492 D26 -179.773044 -179.782847 -179.795839 -179.806053 -179.816284 D27 179.381330 179.381253 179.394811 179.413906 179.448465 D28 -0.238836 -0.240123 -0.236505 -0.229249 -0.212326 D29 178.880446 178.449729 178.039529 177.667758 177.360624 D30 6.299427 6.349171 6.334364 6.247499 6.089304 D31 -0.302058 -0.846328 -1.387925 -1.900232 -2.356541 D32 -172.883077 -172.946886 -173.093089 -173.320491 -173.627861 D33 54.000051 57.600061 61.200081 64.800054 68.400084 D34 -133.225404 -130.039651 -126.774216 -123.401126 -119.926738 D35 -133.177998 -130.041875 -126.821062 -123.493432 -120.032604 D36 39.596547 42.318413 45.204641 48.305388 51.640574 D37 178.795276 178.463445 178.149685 177.849913 177.577157 D38 -0.341677 -0.814083 -1.288134 -1.752575 -2.181169 D39 6.261402 6.359788 6.394946 6.333946 6.196788 D40 -172.875552 -172.917740 -173.042873 -173.268542 -173.561538 D41 10.409931 10.669186 10.676365 10.355591 9.829244 D42 -169.563100 -169.326646 -169.338845 -169.662637 -170.185838 D43 -170.435786 -170.038823 -169.874489 -170.033804 -170.407395 D44 9.591183 9.965345 10.110301 9.947968 9.577522 D45 -179.229616 -179.241130 -179.265916 -179.296336 -179.332544 D46 1.634811 1.641283 1.612479 1.559519 1.489924 D47 0.743672 0.754741 0.749149 0.721722 0.682402 D48 -178.391900 -178.362845 -178.372456 -178.422423 -178.495130 D49 179.293480 179.288504 179.300844 179.325007 179.357124 D50 -0.387063 -0.388660 -0.383521 -0.379505 -0.364575 D51 -0.681024 -0.707554 -0.713541 -0.692229 -0.657133 D52 179.638433 179.615281 179.602094 179.603259 179.621168 D53 -0.336502 -0.329903 -0.319474 -0.305117 -0.282844 D54 -179.878100 -179.871483 -179.866100 -179.865674 -179.865319 D55 178.802888 178.791626 178.806211 178.843243 178.899049 D56 -0.738710 -0.749954 -0.740415 -0.717314 -0.683425 D57 -0.157830 -0.166991 -0.170522 -0.164826 -0.164540 D58 -179.785982 -179.782607 -179.787686 -179.793120 -179.796389 D59 179.382025 179.372829 179.374334 179.394000 179.416249 D60 -0.246127 -0.242787 -0.242830 -0.234295 -0.215601 D61 0.221932 0.215806 0.207846 0.196039 0.191463 D62 -179.715969 -179.709096 -179.703343 -179.707493 -179.712877 D63 179.849731 179.831052 179.824662 179.823980 179.822970 D64 -0.088170 -0.093850 -0.086526 -0.079552 -0.081370 D65 0.207400 0.231757 0.244571 0.242567 0.228893 D66 179.885667 179.906665 179.926754 179.945075 179.948726 D67 -179.854445 -179.843029 -179.843869 -179.853490 -179.866355 D68 -0.176178 -0.168121 -0.161687 -0.150982 -0.146522 21 22 23 24 25 Eigenvalues -- -618.104964 -618.104232 -618.103533 -618.102889 -618.102324 R1 1.393881 1.393945 1.393979 1.394046 1.394092 R2 1.395131 1.395079 1.395039 1.394980 1.394940 R3 1.086894 1.086893 1.086895 1.086893 1.086892 R4 1.406359 1.406227 1.406144 1.406037 1.405965 R5 1.087733 1.087736 1.087746 1.087743 1.087745 R6 1.407899 1.407827 1.407735 1.407677 1.407631 R7 1.469637 1.470122 1.470523 1.470937 1.471263 R8 1.391654 1.391653 1.391666 1.391659 1.391649 R9 1.086291 1.086274 1.086283 1.086262 1.086249 R10 1.398341 1.398337 1.398342 1.398341 1.398340 R11 1.086992 1.086999 1.086995 1.086994 1.086993 R12 1.086610 1.086612 1.086613 1.086618 1.086619 R13 1.345792 1.345121 1.344483 1.343885 1.343372 R14 1.089856 1.089877 1.089917 1.089956 1.090013 R15 1.471945 1.474111 1.476283 1.478418 1.480420 R16 1.091814 1.091957 1.092065 1.092111 1.092104 R17 1.345760 1.345091 1.344465 1.343881 1.343397 R18 1.091878 1.092028 1.092120 1.092154 1.092121 R19 1.469662 1.470122 1.470538 1.470892 1.471202 R20 1.089912 1.089933 1.089968 1.090002 1.090047 R21 1.407895 1.407769 1.407724 1.407639 1.407604 R22 1.406304 1.406209 1.406093 1.406022 1.405949 R23 1.391651 1.391681 1.391643 1.391653 1.391631 R24 1.086338 1.086327 1.086316 1.086301 1.086285 R25 1.398251 1.398231 1.398295 1.398275 1.398295 R26 1.086996 1.087001 1.086993 1.086997 1.086997 R27 1.395186 1.395142 1.395033 1.394999 1.394940 R28 1.086605 1.086601 1.086606 1.086605 1.086606 R29 1.393919 1.393965 1.394033 1.394069 1.394118 R30 1.086895 1.086894 1.086897 1.086892 1.086890 R31 1.087740 1.087740 1.087743 1.087743 1.087744 A1 120.068849 120.063072 120.062328 120.058580 120.056315 A2 119.755708 119.757232 119.755652 119.758082 119.758371 A3 120.175395 120.179644 120.181965 120.183294 120.185272 A4 121.289015 121.290410 121.294919 121.297333 121.301600 A5 119.700013 119.694734 119.690183 119.685602 119.680764 A6 119.010435 119.014397 119.014566 119.016825 119.017490 A7 117.865013 117.871224 117.867924 117.869802 117.867312 A8 118.761581 118.734050 118.710952 118.696508 118.680409 A9 123.373367 123.394695 123.421109 123.433690 123.452273 A10 120.909243 120.905096 120.908886 120.907593 120.909130 A11 119.815831 119.826053 119.841138 119.847878 119.859783 A12 119.271145 119.265513 119.247146 119.242182 119.229305 A13 120.439422 120.439680 120.439793 120.440688 120.442218 A14 119.582590 119.583595 119.580915 119.582496 119.581187 A15 119.976967 119.975859 119.978566 119.976248 119.976188 A16 119.425736 119.428153 119.424180 119.424291 119.422123 A17 120.337583 120.339011 120.341356 120.342099 120.343470 A18 120.235942 120.232221 120.233953 120.233157 120.234064 A19 127.399787 127.440297 127.479094 127.507295 127.540211 A20 115.066367 115.016949 114.962146 114.911567 114.853898 A21 117.533726 117.542753 117.558656 117.580840 117.605368 A22 124.282652 124.268312 124.254746 124.237372 124.204395 A23 119.500270 119.537214 119.580624 119.625501 119.677952 A24 115.686202 115.684688 115.700414 115.742613 115.814824 A25 124.348560 124.337224 124.304106 124.251560 124.180995 A26 115.655363 115.640055 115.658536 115.713574 115.809211 A27 119.480669 119.528533 119.584914 119.648000 119.708880 A28 127.354581 127.406803 127.469881 127.523910 127.573536 A29 117.573510 117.581189 117.581367 117.582522 117.590001 A30 115.071841 115.012004 114.948604 114.893140 114.835734 A31 123.345429 123.385201 123.418218 123.452743 123.480553 A32 118.796411 118.760078 118.730304 118.699961 118.676257 A33 117.858159 117.854720 117.851478 117.847295 117.843188 A34 120.918581 120.918411 120.919886 120.921647 120.923357 A35 119.822959 119.845911 119.858197 119.878754 119.893924 A36 119.254047 119.231913 119.218968 119.197482 119.181424 A37 120.439623 120.445105 120.446006 120.449240 120.451462 A38 119.580619 119.571528 119.575315 119.569128 119.567749 A39 119.978600 119.982435 119.977926 119.981092 119.980470 A40 119.417115 119.411457 119.409621 119.405645 119.403056 A41 120.240426 120.244808 120.242754 120.244570 120.244439 A42 120.341517 120.342991 120.347062 120.349368 120.352253 A43 120.077141 120.072973 120.069143 120.066171 120.063295 A44 120.179651 120.183149 120.186048 120.188902 120.191505 A45 119.743145 119.743814 119.744757 119.744890 119.745178 A46 121.286101 121.294613 121.301724 121.308472 121.314697 A47 119.017858 119.018492 119.016144 119.015937 119.015229 A48 119.695536 119.686461 119.681813 119.675376 119.669948 D1 0.191788 0.192641 0.184059 0.169454 0.154169 D2 179.922420 179.943528 179.972364 179.989606 -179.985898 D3 -179.888519 -179.890343 -179.900485 -179.907013 -179.919870 D4 -0.157886 -0.139456 -0.112180 -0.086861 -0.059937 D5 0.167446 0.143806 0.124589 0.121701 0.102119 D6 179.855370 179.859189 179.865164 179.877506 179.889491 D7 -179.751907 -179.772857 -179.790504 -179.801504 -179.823523 D8 -0.063983 -0.057474 -0.049929 -0.045699 -0.036151 D9 -0.560889 -0.529594 -0.487344 -0.453755 -0.398826 D10 179.369948 179.409019 179.470212 179.538066 179.626052 D11 179.706661 179.717861 179.722952 179.724916 179.740333 D12 -0.362501 -0.343526 -0.319492 -0.283262 -0.234790 D13 0.585457 0.543966 0.494771 0.458709 0.397567 D14 -178.702065 -178.786480 -178.888632 -178.979731 -179.113082 D15 -179.341942 -179.391561 -179.460628 -179.532695 -179.628591 D16 1.370537 1.277993 1.155969 1.028865 0.860760 D17 -171.473946 -172.179650 -172.996305 -173.719170 -174.710749 D18 8.395857 7.819289 7.124798 6.485853 5.560875 D19 8.452838 7.755353 6.958739 6.272167 5.315610 D20 -171.677360 -172.245709 -172.920157 -173.522810 -174.412767 D21 -0.244000 -0.224269 -0.201537 -0.181804 -0.153772 D22 -179.876345 -179.885578 -179.891529 -179.907724 -179.921472 D23 179.047350 179.109880 179.185479 179.259991 179.359919 D24 -0.584994 -0.551429 -0.504513 -0.465929 -0.407780 D25 -0.141424 -0.127936 -0.115720 -0.115404 -0.102139 D26 -179.829672 -179.843627 -179.856579 -179.871480 -179.889748 D27 179.489469 179.532044 179.573039 179.609436 179.664642 D28 -0.198778 -0.183648 -0.167821 -0.146639 -0.122967 D29 177.125724 176.976275 176.950738 177.065636 177.332092 D30 5.855506 5.531842 5.115619 4.592330 3.925030 D31 -2.741278 -3.022640 -3.173104 -3.144152 -2.946037 D32 -174.011495 -174.467073 -175.008223 -175.617457 -176.353098 D33 72.000053 75.600113 79.200076 82.799894 86.399915 D34 -116.308280 -112.532508 -108.578626 -104.390545 -99.940048 D35 -116.428884 -112.657557 -108.678332 -104.462316 -99.962206 D36 55.262783 59.209822 63.542967 68.347244 73.697831 D37 177.351543 177.180334 177.098758 177.124008 177.280759 D38 -2.548415 -2.840946 -3.048781 -3.127621 -3.047700 D39 5.956917 5.608725 5.163457 4.579793 3.853073 D40 -173.943041 -174.412556 -174.984082 -175.671835 -176.475386 D41 9.097913 8.213548 7.123016 5.814478 4.333232 D42 -170.915235 -171.793616 -172.878806 -174.178770 -175.647230 D43 -170.999991 -171.765637 -172.732753 -173.939650 -175.345994 D44 8.986862 8.227198 7.265425 6.067102 4.673545 D45 -179.376793 -179.426890 -179.486845 -179.558031 -179.639770 D46 1.393099 1.284372 1.142835 0.975531 0.777648 D47 0.636239 0.580214 0.514962 0.435271 0.340844 D48 -178.593869 -178.708524 -178.855358 -179.031166 -179.241738 D49 179.394201 179.437339 179.496294 179.567402 179.645434 D50 -0.346336 -0.321992 -0.297465 -0.263569 -0.224820 D51 -0.618222 -0.569428 -0.505427 -0.426227 -0.336136 D52 179.641241 179.671241 179.700814 179.742801 179.793610 D53 -0.253628 -0.233154 -0.207432 -0.175511 -0.135052 D54 -179.862124 -179.881970 -179.891637 -179.908158 -179.929488 D55 178.980800 179.059891 179.166857 179.294510 179.450460 D56 -0.627696 -0.588925 -0.517348 -0.438137 -0.343976 D57 -0.168026 -0.144088 -0.126903 -0.107920 -0.086943 D58 -179.816209 -179.831356 -179.854833 -179.873694 -179.905045 D59 179.438911 179.503284 179.556030 179.623625 179.706644 D60 -0.209272 -0.183983 -0.171900 -0.142150 -0.111457 D61 0.187619 0.156456 0.137869 0.118172 0.092631 D62 -179.720789 -179.751484 -179.778877 -179.811735 -179.853561 D63 179.835439 179.843411 179.865510 179.883696 179.910532 D64 -0.072969 -0.064530 -0.051237 -0.046211 -0.035660 D65 0.214403 0.208593 0.185672 0.155116 0.123816 D66 179.953208 179.966341 179.978079 179.984990 179.993233 D67 -179.876787 -179.883061 -179.897213 -179.914665 -179.929752 D68 -0.137983 -0.125313 -0.104806 -0.084791 -0.060334 26 27 28 29 30 Eigenvalues -- -618.101870 -618.101563 -618.101438 -618.101516 -618.101802 R1 1.394129 1.394140 1.394129 1.394087 1.394040 R2 1.394897 1.394858 1.394845 1.394900 1.394963 R3 1.086892 1.086889 1.086887 1.086885 1.086885 R4 1.405917 1.405914 1.405944 1.406011 1.406110 R5 1.087747 1.087747 1.087746 1.087742 1.087739 R6 1.407615 1.407624 1.407658 1.407703 1.407802 R7 1.471486 1.471567 1.471452 1.471161 1.470692 R8 1.391624 1.391600 1.391583 1.391593 1.391578 R9 1.086234 1.086218 1.086207 1.086203 1.086202 R10 1.398354 1.398377 1.398403 1.398389 1.398385 R11 1.086992 1.086992 1.086992 1.086993 1.086994 R12 1.086619 1.086618 1.086616 1.086615 1.086611 R13 1.342969 1.342745 1.342783 1.343104 1.343669 R14 1.090082 1.090163 1.090249 1.090336 1.090425 R15 1.482199 1.483574 1.484242 1.483971 1.482710 R16 1.092032 1.091874 1.091644 1.091383 1.091132 R17 1.343021 1.342801 1.342813 1.343101 1.343646 R18 1.092011 1.091830 1.091624 1.091400 1.091169 R19 1.471424 1.471523 1.471440 1.471161 1.470705 R20 1.090102 1.090178 1.090272 1.090378 1.090475 R21 1.407584 1.407589 1.407591 1.407643 1.407735 R22 1.405914 1.405904 1.405942 1.406003 1.406112 R23 1.391613 1.391596 1.391613 1.391619 1.391620 R24 1.086271 1.086262 1.086261 1.086259 1.086259 R25 1.398306 1.398316 1.398304 1.398300 1.398292 R26 1.086998 1.086998 1.086999 1.086998 1.087000 R27 1.394899 1.394875 1.394903 1.394947 1.395019 R28 1.086606 1.086604 1.086602 1.086600 1.086597 R29 1.394147 1.394161 1.394137 1.394106 1.394049 R30 1.086888 1.086888 1.086888 1.086889 1.086891 R31 1.087746 1.087747 1.087749 1.087747 1.087744 A1 120.054147 120.051647 120.051543 120.055012 120.060595 A2 119.757985 119.757617 119.756401 119.756256 119.753891 A3 120.187837 120.190723 120.192056 120.188722 120.185490 A4 121.307705 121.315509 121.317699 121.310158 121.302260 A5 119.675846 119.671369 119.670954 119.676889 119.682717 A6 119.016387 119.013118 119.011286 119.012719 119.014585 A7 117.862157 117.855231 117.852788 117.858253 117.861186 A8 118.662203 118.638639 118.635179 118.666943 118.707035 A9 123.475617 123.506103 123.512028 123.474799 123.431760 A10 120.911057 120.912092 120.911396 120.908619 120.906988 A11 119.873077 119.887840 119.888781 119.872394 119.853969 A12 119.214793 119.199800 119.199714 119.218034 119.237084 A13 120.444977 120.449127 120.451184 120.449602 120.449073 A14 119.579639 119.576569 119.575661 119.575832 119.575976 A15 119.975150 119.974252 119.973122 119.974329 119.974486 A16 119.419181 119.416222 119.415259 119.417533 119.418394 A17 120.345939 120.348768 120.350940 120.348761 120.347623 A18 120.234675 120.234963 120.233771 120.233497 120.233579 A19 127.579900 127.626030 127.631686 127.566415 127.486097 A20 114.792015 114.729166 114.697949 114.714161 114.740787 A21 117.627394 117.643842 117.668568 117.717398 117.771522 A22 124.144931 124.044360 123.922430 123.817392 123.744961 A23 119.735689 119.789226 119.794774 119.726756 119.618291 A24 115.925464 116.080996 116.270781 116.449008 116.562486 A25 124.095009 124.001132 123.916239 123.843622 123.788276 A26 115.946642 116.117697 116.296975 116.445680 116.545140 A27 119.763669 119.796576 119.775240 119.703134 119.589576 A28 127.615802 127.632557 127.594930 127.525256 127.438588 A29 117.605804 117.635161 117.687566 117.749429 117.810553 A30 114.777318 114.730503 114.715174 114.722873 114.748789 A31 123.506959 123.519833 123.502589 123.465125 123.420143 A32 118.655901 118.647765 118.663253 118.694938 118.733756 A33 117.837129 117.832377 117.834137 117.839930 117.846101 A34 120.925566 120.926905 120.925318 120.922021 120.917848 A35 119.910324 119.920658 119.914154 119.895036 119.872725 A36 119.163653 119.152437 119.160100 119.181545 119.206884 A37 120.454445 120.457182 120.457724 120.456511 120.455619 A38 119.564660 119.562429 119.561073 119.562150 119.563281 A39 119.980787 119.980389 119.981095 119.981000 119.980518 A40 119.399926 119.397167 119.397043 119.399178 119.401923 A41 120.245122 120.246125 120.246624 120.246199 120.246528 A42 120.354866 120.356709 120.356247 120.354351 120.351066 A43 120.061045 120.060339 120.061781 120.065251 120.069964 A44 120.193688 120.194631 120.193945 120.192044 120.188583 A45 119.745260 119.745029 119.744269 119.742685 119.741411 A46 121.321550 121.326030 121.323651 121.316017 121.306648 A47 119.013017 119.011716 119.012752 119.016869 119.019452 A48 119.665395 119.662250 119.663502 119.666847 119.673441 D1 0.125582 0.067909 -0.036833 -0.112646 -0.160544 D2 -179.966084 -179.953642 -179.946926 -179.934892 -179.917490 D3 -179.938759 -179.972274 179.966511 179.923600 179.896060 D4 -0.030424 0.006175 0.056418 0.101353 0.139115 D5 0.073971 0.027409 -0.042956 -0.092421 -0.121472 D6 179.909820 179.949360 -179.980429 -179.926628 -179.890757 D7 -179.861410 -179.932232 179.953685 179.871175 179.821677 D8 -0.025560 -0.010282 0.016212 0.036968 0.052392 D9 -0.311051 -0.149883 0.120502 0.312585 0.426716 D10 179.741951 179.908247 -179.852450 -179.663771 -179.526154 D11 179.780023 179.871529 -179.968824 -179.864014 -179.814749 D12 -0.166975 -0.070341 0.058224 0.159630 0.232380 D13 0.305076 0.140468 -0.127474 -0.315511 -0.421838 D14 -179.315097 -179.669720 179.751348 179.326713 179.065152 D15 -179.750681 -179.920718 179.844053 179.659618 179.528630 D16 0.629146 0.269095 -0.277125 -0.698158 -0.984380 D17 -176.090793 -178.390707 177.901406 175.178459 173.480870 D18 4.221685 1.977710 -1.595193 -4.287372 -6.045682 D19 3.965384 1.670930 -2.069911 -4.796480 -6.469203 D20 -175.722138 -177.960653 178.433490 175.737689 174.004245 D21 -0.115268 -0.049838 0.051489 0.120220 0.153033 D22 -179.939487 -179.966900 179.986284 179.943048 179.904992 D23 179.507371 179.761637 -179.828156 -179.524312 -179.337077 D24 -0.316849 -0.155425 0.106639 0.298515 0.414881 D25 -0.078919 -0.036251 0.035686 0.088574 0.125045 D26 -179.914955 -179.958292 179.973235 179.922975 179.894598 D27 179.744605 179.880481 -179.898849 -179.733548 -179.625925 D28 -0.091431 -0.041560 0.038699 0.100854 0.143628 D29 177.786460 178.447526 179.290636 -179.727861 -178.660215 D30 3.059588 1.943922 0.600003 -0.714429 -1.905060 D31 -2.533727 -1.930226 -1.225768 -0.276001 0.853816 D32 -177.260598 -178.433830 -179.916401 178.737431 177.608972 D33 89.999938 93.599983 97.199998 100.800022 104.400033 D34 -95.098964 -89.761499 -84.042396 -78.193818 -72.387502 D35 -95.090703 -89.778266 -84.067160 -78.243089 -72.446309 D36 79.810395 86.860252 94.690446 102.763072 110.766156 D37 177.638738 178.274394 179.188925 -179.759491 -178.665805 D38 -2.760642 -2.239419 -1.399110 -0.361161 0.780348 D39 2.920950 1.752599 0.472162 -0.796643 -1.970719 D40 -177.478430 -178.761214 179.884127 178.601686 177.475434 D41 2.277881 -0.730683 -3.497238 -5.762350 -7.475895 D42 -177.684302 179.328463 176.556987 174.268279 172.524927 D43 -177.332322 179.770477 177.075971 174.823854 173.063523 D44 2.705495 -0.170377 -2.869805 -5.145518 -6.935654 D45 -179.758698 -179.948322 179.849984 179.670593 179.530554 D46 0.489541 0.049524 -0.390082 -0.763103 -1.054251 D47 0.203774 -0.007017 -0.203820 -0.359791 -0.470261 D48 -179.547987 179.990828 179.556114 179.206514 178.944933 D49 179.762718 179.952317 -179.845295 -179.663286 -179.515311 D50 -0.166465 -0.070541 0.041671 0.148027 0.237274 D51 -0.201623 0.008077 0.205836 0.365609 0.485465 D52 179.869194 179.985219 -179.907198 -179.823078 -179.761949 D53 -0.079710 0.001977 0.076065 0.132007 0.165679 D54 -179.959911 179.996828 179.955865 179.920006 179.888003 D55 179.673877 -179.995885 -179.685652 -179.437347 -179.253355 D56 -0.206324 -0.001034 0.194147 0.350652 0.468969 D57 -0.053402 0.002252 0.056610 0.102169 0.139638 D58 -179.946606 179.998487 179.950497 179.913128 179.887578 D59 179.826301 -179.992577 -179.822684 -179.684942 -179.581527 D60 -0.066903 0.003657 0.071203 0.126017 0.166413 D61 0.056150 -0.001227 -0.055238 -0.097498 -0.125993 D62 -179.913116 -180.000147 179.918338 179.851652 179.799422 D63 179.949233 -179.997457 -179.949006 -179.908248 -179.873663 D64 -0.020032 0.003623 0.024570 0.040902 0.051752 D65 0.074307 -0.004060 -0.078998 -0.141731 -0.193641 D66 -179.996964 -179.981057 -179.965241 -179.951837 -179.944633 D67 -179.956289 179.994865 179.947306 179.908889 179.880609 D68 -0.027560 0.017868 0.061063 0.098784 0.129617 31 32 33 34 35 Eigenvalues -- -618.102289 -618.102960 -618.103792 -618.104755 -618.105811 R1 1.393973 1.393903 1.393855 1.393759 1.393642 R2 1.395053 1.395153 1.395205 1.395217 1.395247 R3 1.086887 1.086889 1.086890 1.086890 1.086887 R4 1.406259 1.406434 1.406604 1.406818 1.407045 R5 1.087735 1.087734 1.087735 1.087731 1.087727 R6 1.407929 1.408082 1.408296 1.408486 1.408635 R7 1.470094 1.469418 1.468685 1.467898 1.467168 R8 1.391557 1.391524 1.391423 1.391336 1.391296 R9 1.086200 1.086198 1.086189 1.086182 1.086175 R10 1.398361 1.398328 1.398339 1.398393 1.398432 R11 1.086995 1.086999 1.087000 1.086998 1.086997 R12 1.086605 1.086598 1.086589 1.086579 1.086573 R13 1.344429 1.345307 1.346220 1.347128 1.347994 R14 1.090514 1.090595 1.090686 1.090758 1.090793 R15 1.480587 1.477790 1.474590 1.471220 1.467871 R16 1.090909 1.090749 1.090649 1.090580 1.090515 R17 1.344403 1.345297 1.346227 1.347136 1.347998 R18 1.090949 1.090770 1.090624 1.090510 1.090436 R19 1.470111 1.469421 1.468666 1.467898 1.467168 R20 1.090553 1.090610 1.090671 1.090731 1.090773 R21 1.407869 1.408036 1.408286 1.408543 1.408714 R22 1.406262 1.406447 1.406639 1.406846 1.407052 R23 1.391605 1.391565 1.391445 1.391304 1.391253 R24 1.086251 1.086231 1.086183 1.086150 1.086154 R25 1.398285 1.398295 1.398370 1.398447 1.398456 R26 1.087003 1.087005 1.087000 1.086995 1.086993 R27 1.395104 1.395184 1.395199 1.395185 1.395227 R28 1.086595 1.086594 1.086594 1.086586 1.086577 R29 1.393975 1.393890 1.393825 1.393749 1.393653 R30 1.086890 1.086887 1.086885 1.086883 1.086884 R31 1.087741 1.087737 1.087734 1.087734 1.087737 A1 120.067502 120.075313 120.082583 120.085889 120.085573 A2 119.751457 119.747306 119.741723 119.737061 119.736869 A3 120.181004 120.177332 120.175633 120.176984 120.177494 A4 121.296001 121.292482 121.295671 121.306831 121.315618 A5 119.688401 119.691454 119.689477 119.686417 119.687866 A6 119.014968 119.015314 119.014224 119.006327 118.996124 A7 117.859316 117.851802 117.834882 117.813780 117.800817 A8 118.748892 118.789057 118.810487 118.790291 118.768667 A9 123.391745 123.359078 123.354585 123.395862 123.430375 A10 120.907699 120.911416 120.919565 120.925646 120.925107 A11 119.840479 119.833684 119.837492 119.849861 119.857032 A12 119.248916 119.251211 119.239022 119.221065 119.214745 A13 120.450115 120.452717 120.457512 120.465099 120.472074 A14 119.573473 119.569029 119.566783 119.562675 119.559038 A15 119.975741 119.977434 119.974895 119.971593 119.968371 A16 119.417326 119.413893 119.407506 119.400883 119.399118 A17 120.345537 120.344110 120.345202 120.347953 120.349857 A18 120.236570 120.241325 120.246650 120.250640 120.250548 A19 127.408586 127.343681 127.337739 127.399452 127.446600 A20 114.770129 114.798661 114.799785 114.773052 114.761085 A21 117.820282 117.857236 117.862469 117.827317 117.791978 A22 123.707046 123.702946 123.707542 123.673670 123.637735 A23 119.492968 119.369530 119.285979 119.257085 119.248959 A24 116.596155 116.557247 116.463574 116.376564 116.311319 A25 123.737972 123.687597 123.641107 123.613859 123.607248 A26 116.590476 116.585506 116.520656 116.419732 116.331514 A27 119.465256 119.359159 119.305443 119.287159 119.270141 A28 127.364401 127.327895 127.373141 127.459253 127.493244 A29 117.855520 117.872987 117.845801 117.798572 117.770767 A30 114.778740 114.798632 114.781057 114.741567 114.734993 A31 123.380421 123.356329 123.373376 123.426976 123.453044 A32 118.769069 118.791631 118.784087 118.755358 118.748314 A33 117.850506 117.852030 117.842518 117.817576 117.798486 A34 120.913927 120.910555 120.910999 120.917350 120.922984 A35 119.853576 119.839996 119.838391 119.858979 119.874043 A36 119.228933 119.245334 119.246774 119.221023 119.200674 A37 120.455290 120.455515 120.458369 120.467241 120.473966 A38 119.564769 119.567434 119.571236 119.568906 119.560991 A39 119.979180 119.976224 119.969677 119.963405 119.964695 A40 119.405405 119.410032 119.413311 119.408363 119.402430 A41 120.246123 120.245572 120.243186 120.243840 120.248393 A42 120.347816 120.343671 120.342890 120.347433 120.348883 A43 120.074492 120.077293 120.076977 120.076737 120.080445 A44 120.184291 120.178732 120.176465 120.177757 120.177424 A45 119.741148 119.743889 119.746477 119.745456 119.742090 A46 121.297897 121.291965 121.295808 121.311612 121.320766 A47 119.019294 119.014873 119.004445 118.991701 118.985861 A48 119.682208 119.692534 119.699280 119.696434 119.693162 D1 -0.194678 -0.220060 -0.227851 -0.212987 -0.205212 D2 -179.903035 -179.901915 -179.936659 -179.973531 -179.975264 D3 179.875144 179.859879 179.861896 179.880184 179.886880 D4 0.166787 0.178024 0.153089 0.119640 0.116829 D5 -0.138534 -0.144088 -0.130686 -0.114249 -0.112640 D6 -179.865128 -179.846850 -179.839906 -179.851558 -179.861934 D7 179.791342 179.775626 179.779174 179.792167 179.794858 D8 0.064748 0.072865 0.069954 0.054858 0.045564 D9 0.500780 0.544977 0.539185 0.491221 0.468018 D10 -179.423970 -179.367305 -179.385094 -179.417487 -179.400425 D11 -179.788942 -179.771064 -179.750084 -179.746642 -179.760375 D12 0.286308 0.316654 0.325637 0.344650 0.371182 D13 -0.486541 -0.519816 -0.506096 -0.455175 -0.425216 D14 178.888633 178.776197 178.768077 178.866021 178.927603 D15 179.434441 179.388143 179.414472 179.448995 179.436604 D16 -1.190385 -1.315844 -1.311355 -1.229808 -1.210577 D17 172.360859 171.755686 172.063062 173.000933 173.397039 D18 -7.263829 -8.000873 -7.904409 -7.157730 -6.820795 D19 -7.559459 -8.151459 -7.856774 -6.902353 -6.463519 D20 172.815853 172.091982 172.175756 172.938983 173.318646 D21 0.168722 0.172353 0.164153 0.143151 0.121761 D22 179.870692 179.842819 179.836491 179.853517 179.860243 D23 -179.210098 -179.127704 -179.114303 -179.182254 -179.235156 D24 0.491872 0.542761 0.558034 0.528112 0.503326 D25 0.151207 0.167501 0.161981 0.148592 0.153757 D26 179.878104 179.870574 179.871493 179.886161 179.903305 D27 -179.549563 -179.501618 -179.509018 -179.560590 -179.583654 D28 0.177334 0.201455 0.200493 0.176980 0.165894 D29 -177.572940 -176.554310 -175.669497 -174.907597 -174.320551 D30 -2.943185 -3.788558 -4.428885 -4.801567 -4.966508 D31 2.041741 3.195731 4.297101 5.255303 5.903049 D32 176.671496 175.961483 175.537714 175.361334 175.257093 D33 108.000074 111.599974 115.200072 118.800052 122.400074 D34 -66.739779 -61.376441 -56.349315 -51.664237 -47.313412 D35 -66.772830 -61.352858 -56.267573 -51.567544 -47.240921 D36 118.487317 125.670728 132.183040 137.968167 143.045593 D37 -177.601941 -176.638850 -175.785654 -174.978117 -174.360978 D38 1.952688 3.093007 4.227836 5.321993 6.023180 D39 -3.004934 -3.846356 -4.458417 -4.771928 -4.932740 D40 176.549695 175.885501 175.555073 175.528182 175.451418 D41 -8.540655 -8.780501 -7.699384 -5.616506 -5.004161 D42 171.435962 171.182781 172.248406 174.271838 174.848638 D43 171.893038 171.480612 172.287478 174.091187 174.621593 D44 -8.130344 -8.556106 -7.764732 -6.020469 -5.525608 D45 179.445148 179.423754 179.476359 179.540230 179.542839 D46 -1.247010 -1.319756 -1.241544 -1.056339 -1.013167 D47 -0.531670 -0.539851 -0.471891 -0.349093 -0.311267 D48 178.776172 178.716639 178.810206 179.054338 179.132727 D49 -179.418462 -179.389257 -179.443736 -179.517320 -179.517176 D50 0.298447 0.321418 0.306901 0.299454 0.315072 D51 0.559455 0.576055 0.506955 0.377317 0.343985 D52 -179.723637 -179.713270 -179.742408 -179.805909 -179.823766 D53 0.177572 0.172324 0.146192 0.103777 0.084421 D54 179.860198 179.841465 179.837976 179.860080 179.869706 D55 -179.134533 -179.088527 -179.140094 -179.303406 -179.363263 D56 0.548092 0.580614 0.551689 0.452897 0.422022 D57 0.166764 0.177322 0.160550 0.125368 0.120578 D58 179.873258 179.868856 179.876710 179.906447 179.923968 D59 -179.514546 -179.490466 -179.530006 -179.629974 -179.663840 D60 0.191948 0.201068 0.186155 0.151105 0.139550 D61 -0.140825 -0.143051 -0.127211 -0.098451 -0.089098 D62 179.763659 179.750600 179.769238 179.820041 179.837179 D63 -179.847014 -179.834277 -179.843082 -179.879298 -179.892287 D64 0.057469 0.059375 0.053366 0.039193 0.033991 D65 -0.230441 -0.242029 -0.213948 -0.158435 -0.148263 D66 -179.945501 -179.950773 -179.962878 -179.973937 -179.979344 D67 179.864651 179.863855 179.889157 179.922720 179.925137 D68 0.149590 0.155111 0.140226 0.107217 0.094056 36 37 38 39 40 Eigenvalues -- -618.106917 -618.108041 -618.109155 -618.110240 -618.111280 R1 1.393542 1.393454 1.393391 1.393335 1.393289 R2 1.395280 1.395322 1.395358 1.395401 1.395431 R3 1.086885 1.086884 1.086882 1.086880 1.086880 R4 1.407242 1.407420 1.407565 1.407696 1.407810 R5 1.087727 1.087730 1.087734 1.087741 1.087747 R6 1.408791 1.408954 1.409113 1.409259 1.409399 R7 1.466492 1.465854 1.465318 1.464835 1.464379 R8 1.391252 1.391207 1.391151 1.391105 1.391056 R9 1.086169 1.086158 1.086149 1.086138 1.086132 R10 1.398472 1.398501 1.398528 1.398540 1.398553 R11 1.086998 1.086998 1.087000 1.087000 1.087000 R12 1.086567 1.086563 1.086558 1.086555 1.086550 R13 1.348811 1.349562 1.350245 1.350866 1.351420 R14 1.090804 1.090811 1.090797 1.090777 1.090760 R15 1.464646 1.461609 1.458834 1.456269 1.453947 R16 1.090445 1.090382 1.090292 1.090200 1.090113 R17 1.348803 1.349559 1.350237 1.350860 1.351415 R18 1.090391 1.090340 1.090275 1.090202 1.090122 R19 1.466491 1.465857 1.465305 1.464799 1.464354 R20 1.090793 1.090803 1.090798 1.090788 1.090773 R21 1.408860 1.408999 1.409120 1.409238 1.409363 R22 1.407234 1.407400 1.407552 1.407694 1.407816 R23 1.391215 1.391182 1.391156 1.391128 1.391087 R24 1.086160 1.086163 1.086164 1.086159 1.086147 R25 1.398467 1.398477 1.398492 1.398510 1.398534 R26 1.086993 1.086993 1.086992 1.086990 1.086990 R27 1.395273 1.395321 1.395363 1.395398 1.395421 R28 1.086571 1.086565 1.086559 1.086557 1.086553 R29 1.393570 1.393491 1.393421 1.393361 1.393317 R30 1.086884 1.086886 1.086887 1.086887 1.086887 R31 1.087739 1.087742 1.087741 1.087742 1.087744 A1 120.085289 120.085908 120.087041 120.088321 120.089931 A2 119.737029 119.739341 119.738775 119.738550 119.738220 A3 120.177621 120.174693 120.174127 120.173074 120.171799 A4 121.321991 121.326494 121.330480 121.334761 121.339032 A5 119.689843 119.693076 119.694387 119.694625 119.694397 A6 118.987746 118.979977 118.974657 118.970148 118.966159 A7 117.790933 117.782083 117.773074 117.763487 117.753674 A8 118.760680 118.763819 118.773930 118.787146 118.801769 A9 123.448178 123.453851 123.452755 123.449168 123.444421 A10 120.923768 120.923333 120.924348 120.926263 120.928795 A11 119.860201 119.858702 119.859751 119.862994 119.864575 A12 119.213105 119.215166 119.213248 119.208235 119.204344 A13 120.477749 120.481984 120.485621 120.489170 120.492415 A14 119.557044 119.555571 119.555203 119.553328 119.552163 A15 119.964751 119.962030 119.958780 119.957134 119.955083 A16 119.398656 119.398642 119.397968 119.396647 119.394956 A17 120.351813 120.350770 120.353042 120.354010 120.354953 A18 120.249073 120.250149 120.248575 120.248959 120.249762 A19 127.476460 127.498897 127.510522 127.521042 127.536146 A20 114.764536 114.778083 114.791995 114.807126 114.819424 A21 117.758667 117.722753 117.697285 117.671686 117.644294 A22 123.613763 123.611611 123.618401 123.635024 123.652492 A23 119.257586 119.283054 119.327941 119.379940 119.448010 A24 116.265715 116.226366 116.193278 116.175125 116.161010 A25 123.617088 123.620017 123.632061 123.641408 123.656355 A26 116.258524 116.218278 116.179272 116.164943 116.150697 A27 119.266966 119.285138 119.328592 119.383390 119.451975 A28 127.502985 127.509923 127.513021 127.523952 127.538469 A29 117.748969 117.720667 117.695594 117.664696 117.634404 A30 114.747204 114.768890 114.791091 114.811204 114.827035 A31 123.459159 123.456622 123.449196 123.443001 123.439089 A32 118.754128 118.766031 118.780218 118.793995 118.806790 A33 117.786547 117.777202 117.770473 117.762925 117.754075 A34 120.926036 120.928833 120.930545 120.933092 120.936149 A35 119.876682 119.874493 119.869875 119.866664 119.864361 A36 119.194843 119.193974 119.196721 119.197362 119.196609 A37 120.478267 120.480850 120.482569 120.483940 120.486033 A38 119.557243 119.553862 119.553474 119.552175 119.551664 A39 119.964142 119.964922 119.963573 119.963506 119.961938 A40 119.399118 119.396979 119.396081 119.395200 119.393594 A41 120.250309 120.253510 120.253922 120.255120 120.255698 A42 120.350264 120.349172 120.349630 120.349298 120.350336 A43 120.084451 120.088818 120.092519 120.095762 120.098533 A44 120.176257 120.173475 120.171204 120.168878 120.167340 A45 119.739247 119.737652 119.736216 119.735298 119.734055 A46 121.324558 121.326120 121.326464 121.327666 121.330275 A47 118.981839 118.978812 118.975867 118.973423 118.970979 A48 119.693356 119.694758 119.697310 119.698524 119.698376 D1 -0.204076 -0.202850 -0.203712 -0.201142 -0.194028 D2 -179.966025 -179.955370 -179.950321 -179.950363 -179.958203 D3 179.885995 179.884611 179.883040 179.884202 179.887696 D4 0.124045 0.132091 0.136431 0.134981 0.123521 D5 -0.112591 -0.112807 -0.105740 -0.097548 -0.085902 D6 -179.867084 -179.872292 -179.871843 -179.872715 -179.877597 D7 179.796939 179.799349 179.807128 179.816735 179.832017 D8 0.042445 0.039864 0.041025 0.041568 0.040322 D9 0.457879 0.450002 0.439352 0.423355 0.400549 D10 -179.381772 -179.375316 -179.388325 -179.420395 -179.469765 D11 -179.778537 -179.795753 -179.812256 -179.825649 -179.833599 D12 0.381812 0.378929 0.360067 0.330602 0.296087 D13 -0.406898 -0.393114 -0.376898 -0.357857 -0.337631 D14 178.965901 178.993579 179.025905 179.061497 179.107826 D15 179.424633 179.423352 179.442066 179.478020 179.526175 D16 -1.202568 -1.189955 -1.155131 -1.102627 -1.028368 D17 173.527567 173.589244 173.714118 173.913553 174.194633 D18 -6.690019 -6.604846 -6.452635 -6.230022 -5.943409 D19 -6.302423 -6.225524 -6.103137 -5.920738 -5.667826 D20 173.479991 173.580386 173.730110 173.935686 174.194132 D21 0.104198 0.091098 0.080741 0.071983 0.069933 D22 179.858624 179.856823 179.851555 179.851268 179.857978 D23 -179.272601 -179.299486 -179.325868 -179.351118 -179.379133 D24 0.481824 0.466239 0.444945 0.428167 0.408912 D25 0.161862 0.167974 0.166456 0.161322 0.147154 D26 179.916612 179.927707 179.932808 179.936730 179.939072 D27 -179.591562 -179.596798 -179.603433 -179.617073 -179.640037 D28 0.163188 0.162934 0.162919 0.158335 0.151881 D29 -173.949890 -173.769083 -173.749239 -173.871991 -174.118084 D30 -4.993841 -4.918268 -4.784457 -4.583505 -4.351788 D31 6.273380 6.429991 6.421737 6.275168 6.023354 D32 175.229429 175.280805 175.386519 175.563654 175.789650 D33 126.000064 129.600025 133.200062 136.800002 140.399987 D34 -43.294053 -39.578078 -36.083563 -32.801110 -29.658259 D35 -43.259110 -39.563322 -36.081835 -32.803089 -29.674517 D36 147.446773 151.258575 154.634540 157.595799 160.267238 D37 -173.974095 -173.792227 -173.780097 -173.911355 -174.148925 D38 6.379236 6.485373 6.428592 6.236946 5.967612 D39 -4.983805 -4.927234 -4.814948 -4.626223 -4.400723 D40 175.369526 175.350366 175.393741 175.522078 175.715814 D41 -5.263740 -5.713955 -6.094938 -6.271724 -6.193213 D42 174.584612 174.144013 173.779848 173.623318 173.726944 D43 174.391942 174.015409 173.701525 173.583571 173.693030 D44 -5.759706 -6.126623 -6.423689 -6.521387 -6.386813 D45 179.527797 179.516567 179.514347 179.527744 179.568583 D46 -1.044866 -1.086000 -1.105722 -1.094693 -1.053965 D47 -0.321926 -0.342713 -0.361621 -0.368310 -0.352359 D48 179.105411 179.054720 179.018311 179.009253 179.025093 D49 -179.491524 -179.467558 -179.457097 -179.465333 -179.498057 D50 0.327187 0.329237 0.324410 0.307643 0.279855 D51 0.365469 0.398510 0.424828 0.435693 0.426654 D52 -179.815820 -179.804695 -179.793665 -179.791331 -179.795434 D53 0.079570 0.077333 0.079205 0.078380 0.067093 D54 179.864810 179.856954 179.853428 179.854302 179.847264 D55 -179.351615 -179.324142 -179.304840 -179.303288 -179.314456 D56 0.433625 0.455480 0.469383 0.472633 0.465715 D57 0.130624 0.144492 0.153009 0.157479 0.156742 D58 179.929095 179.933457 179.933117 179.933706 179.935420 D59 -179.653742 -179.634224 -179.620288 -179.617521 -179.622527 D60 0.144729 0.154742 0.159820 0.158706 0.156150 D61 -0.088467 -0.090266 -0.091508 -0.091860 -0.084236 D62 179.833448 179.824608 179.818686 179.816917 179.817873 D63 -179.886732 -179.879026 -179.871401 -179.867872 -179.862700 D64 0.035183 0.035848 0.038793 0.040905 0.039409 D65 -0.165024 -0.187215 -0.203825 -0.211332 -0.213972 D66 -179.982465 -179.982578 -179.983780 -179.982687 -179.990294 D67 179.912719 179.897539 179.885589 179.879494 179.883493 D68 0.095278 0.102177 0.105633 0.108139 0.107171 41 42 43 44 45 Eigenvalues -- -618.112264 -618.113181 -618.114023 -618.114784 -618.115457 R1 1.393241 1.393201 1.393160 1.393129 1.393104 R2 1.395461 1.395472 1.395480 1.395485 1.395489 R3 1.086881 1.086882 1.086884 1.086885 1.086888 R4 1.407916 1.408016 1.408114 1.408199 1.408277 R5 1.087755 1.087755 1.087755 1.087752 1.087751 R6 1.409534 1.409632 1.409717 1.409778 1.409832 R7 1.463961 1.463581 1.463227 1.462940 1.462686 R8 1.391007 1.390976 1.390947 1.390922 1.390892 R9 1.086126 1.086125 1.086120 1.086110 1.086098 R10 1.398562 1.398568 1.398581 1.398593 1.398611 R11 1.087002 1.086999 1.086998 1.086993 1.086990 R12 1.086545 1.086544 1.086541 1.086539 1.086537 R13 1.351916 1.352356 1.352754 1.353090 1.353390 R14 1.090746 1.090735 1.090721 1.090708 1.090692 R15 1.451847 1.449978 1.448316 1.446876 1.445630 R16 1.090021 1.089944 1.089870 1.089803 1.089741 R17 1.351913 1.352355 1.352746 1.353089 1.353392 R18 1.090035 1.089953 1.089880 1.089812 1.089754 R19 1.463950 1.463602 1.463288 1.463009 1.462752 R20 1.090754 1.090738 1.090723 1.090713 1.090705 R21 1.409479 1.409591 1.409680 1.409748 1.409805 R22 1.407932 1.408025 1.408107 1.408182 1.408250 R23 1.391046 1.390992 1.390954 1.390924 1.390899 R24 1.086136 1.086122 1.086108 1.086098 1.086087 R25 1.398551 1.398568 1.398574 1.398587 1.398599 R26 1.086990 1.086995 1.086996 1.086993 1.086989 R27 1.395446 1.395460 1.395477 1.395482 1.395490 R28 1.086550 1.086545 1.086542 1.086538 1.086535 R29 1.393276 1.393248 1.393216 1.393190 1.393161 R30 1.086888 1.086888 1.086891 1.086893 1.086895 R31 1.087749 1.087756 1.087759 1.087756 1.087750 A1 120.091714 120.092853 120.094375 120.096389 120.098925 A2 119.736918 119.737705 119.737378 119.736737 119.734580 A3 120.171316 120.169395 120.168205 120.166840 120.166469 A4 121.344153 121.348332 121.352435 121.354675 121.356212 A5 119.693818 119.693681 119.694049 119.695084 119.696011 A6 118.961680 118.957762 118.953374 118.950175 118.947746 A7 117.742374 117.733299 117.723996 117.716364 117.709279 A8 118.806329 118.806406 118.801766 118.797487 118.801527 A9 123.451218 123.460266 123.474229 123.486144 123.489188 A10 120.932848 120.935817 120.939790 120.944436 120.949249 A11 119.870201 119.871979 119.876555 119.881001 119.883135 A12 119.194887 119.190469 119.182308 119.173653 119.167078 A13 120.495141 120.497159 120.498392 120.498139 120.497917 A14 119.550543 119.549100 119.547974 119.547510 119.547583 A15 119.954045 119.953512 119.953476 119.954252 119.954450 A16 119.392779 119.391800 119.390504 119.389705 119.388260 A17 120.356651 120.356409 120.356623 120.355631 120.355360 A18 120.250296 120.251583 120.252727 120.254577 120.256333 A19 127.568780 127.608672 127.652719 127.688153 127.707356 A20 114.821919 114.818006 114.813255 114.809076 114.813824 A21 117.609154 117.573116 117.533763 117.502441 117.478488 A22 123.662109 123.663557 123.661366 123.670626 123.688745 A23 119.527183 119.614992 119.704901 119.785393 119.856873 A24 116.158368 116.163033 116.172460 116.176795 116.175365 A25 123.680255 123.707465 123.732539 123.741335 123.739838 A26 116.143851 116.131298 116.124147 116.131082 116.144089 A27 119.519699 119.597173 119.675688 119.754690 119.833004 A28 127.553228 127.572049 127.596435 127.630331 127.665646 A29 117.607373 117.582028 117.554528 117.524833 117.494529 A30 114.839318 114.845803 114.848869 114.844614 114.839589 A31 123.435584 123.436654 123.440407 123.450497 123.460328 A32 118.819913 118.830633 118.835980 118.834860 118.830712 A33 117.744476 117.732702 117.723609 117.714641 117.708956 A34 120.940090 120.945307 120.950373 120.954782 120.957835 A35 119.864003 119.866115 119.866285 119.867871 119.866587 A36 119.193393 119.186431 119.181658 119.176158 119.174809 A37 120.488088 120.490735 120.491317 120.492350 120.492276 A38 119.550212 119.549060 119.548092 119.546679 119.546308 A39 119.961374 119.959945 119.960393 119.960837 119.961329 A40 119.391539 119.388502 119.386904 119.385416 119.385268 A41 120.257193 120.257625 120.258951 120.259358 120.260257 A42 120.350945 120.353614 120.353950 120.355099 120.354397 A43 120.101222 120.103121 120.105434 120.106411 120.107448 A44 120.165544 120.165544 120.163129 120.163268 120.162302 A45 119.733177 119.731280 119.731393 119.730289 119.730229 A46 121.333398 121.338701 121.341704 121.345981 121.347974 A47 118.968738 118.966521 118.964038 118.961422 118.959039 A48 119.697543 119.694528 119.694086 119.692487 119.692920 D1 -0.187972 -0.166801 -0.146728 -0.116088 -0.090122 D2 -179.971106 -179.992176 179.991752 179.978598 179.975320 D3 179.894509 179.912731 179.927897 179.951064 179.967942 D4 0.111375 0.087357 0.066376 0.045750 0.033384 D5 -0.070234 -0.054485 -0.037560 -0.024105 -0.014003 D6 -179.879992 -179.888722 -179.898717 -179.916877 -179.935735 D7 179.846924 179.865637 179.887491 179.908452 179.927680 D8 0.037166 0.031399 0.026334 0.015679 0.005948 D9 0.367829 0.319771 0.267454 0.203996 0.150125 D10 -179.533657 -179.620143 -179.700343 -179.772190 -179.821790 D11 -179.847485 -179.853599 -179.870024 -179.890000 -179.914838 D12 0.251029 0.206487 0.162179 0.133813 0.113246 D13 -0.299144 -0.259958 -0.211049 -0.157200 -0.110037 D14 179.173976 179.256952 179.363325 179.492745 179.620786 D15 179.597395 179.676932 179.755121 179.817779 179.860455 D16 -0.929485 -0.806158 -0.670505 -0.532277 -0.408723 D17 174.688090 175.278409 176.001938 176.849162 177.623561 D18 -5.456004 -4.892212 -4.190719 -3.367111 -2.593026 D19 -5.207411 -4.657842 -3.963887 -3.125561 -2.346627 D20 174.648495 175.171537 175.843455 176.658166 177.436787 D21 0.052116 0.048501 0.034983 0.023275 0.010470 D22 179.862783 179.874482 179.890242 179.908865 179.928557 D23 -179.424511 -179.471654 -179.542303 -179.629108 -179.722251 D24 0.386156 0.354327 0.312957 0.256482 0.195835 D25 0.137300 0.112860 0.092698 0.069901 0.053315 D26 179.947264 179.947274 179.954002 179.962783 179.975126 D27 -179.672603 -179.712418 -179.761975 -179.815224 -179.864438 D28 0.137360 0.121997 0.099329 0.077659 0.057373 D29 -174.451104 -174.862416 -175.314401 -175.787933 -176.278965 D30 -4.074139 -3.769882 -3.413565 -3.017438 -2.584155 D31 5.696484 5.312290 4.882806 4.433392 3.942624 D32 176.073449 176.404824 176.783642 177.203887 177.637434 D33 143.999995 147.600094 151.199963 154.800066 158.399971 D34 -26.645772 -23.728971 -20.906640 -18.152949 -15.461850 D35 -26.674009 -23.774248 -20.963177 -18.209643 -15.507665 D36 162.680224 164.896687 166.930221 168.837341 170.630514 D37 -174.476493 -174.870216 -175.312409 -175.790820 -176.296212 D38 5.632777 5.262879 4.845581 4.390661 3.890734 D39 -4.129173 -3.825321 -3.471040 -3.079604 -2.649017 D40 175.980097 176.307774 176.686950 177.101877 177.537929 D41 -5.877038 -5.267521 -4.546682 -3.693599 -2.871365 D42 174.062318 174.693979 175.429642 176.287647 177.105038 D43 174.016263 174.602478 175.298958 176.129048 176.945899 D44 -6.044382 -5.436022 -4.724718 -3.889706 -3.077699 D45 179.603177 179.669012 179.731707 179.789143 179.832823 D46 -0.978309 -0.868288 -0.744208 -0.610841 -0.488863 D47 -0.336788 -0.292882 -0.244863 -0.192299 -0.143826 D48 179.081726 179.169817 179.279222 179.407717 179.534487 D49 -179.542674 -179.607117 -179.676806 -179.741489 -179.794185 D50 0.250550 0.210188 0.171878 0.137286 0.111250 D51 0.400143 0.356585 0.300875 0.240835 0.183578 D52 -179.806632 -179.826110 -179.850440 -179.880390 -179.910987 D53 0.071266 0.055430 0.044590 0.031663 0.019986 D54 179.863534 179.869973 179.882334 179.898083 179.911984 D55 -179.351090 -179.410868 -179.482705 -179.571078 -179.660519 D56 0.441177 0.403675 0.355039 0.295342 0.231479 D57 0.143192 0.129136 0.108772 0.087654 0.069527 D58 179.937011 179.944622 179.948591 179.958838 179.968701 D59 -179.648221 -179.684645 -179.728303 -179.778213 -179.822023 D60 0.145597 0.130841 0.111515 0.092971 0.077151 D61 -0.081471 -0.066948 -0.054055 -0.040185 -0.030603 D62 179.832008 179.848039 179.869955 179.894319 179.916000 D63 -179.875092 -179.882254 -179.893718 -179.911243 -179.929679 D64 0.038387 0.032734 0.030292 0.023261 0.016923 D65 -0.196329 -0.181424 -0.155450 -0.127832 -0.098824 D66 -179.988070 -179.997420 179.996953 179.994266 179.996423 D67 179.889817 179.903218 179.920211 179.937380 179.954341 D68 0.098076 0.087222 0.072613 0.059477 0.049589 46 47 48 49 50 Eigenvalues -- -618.116036 -618.116516 -618.116894 -618.117165 -618.117329 R1 1.393091 1.393082 1.393073 1.393065 1.393053 R2 1.395498 1.395507 1.395518 1.395528 1.395538 R3 1.086889 1.086892 1.086895 1.086896 1.086897 R4 1.408330 1.408374 1.408406 1.408431 1.408453 R5 1.087750 1.087752 1.087755 1.087757 1.087759 R6 1.409877 1.409915 1.409948 1.409971 1.409992 R7 1.462496 1.462337 1.462205 1.462107 1.462015 R8 1.390862 1.390839 1.390822 1.390813 1.390806 R9 1.086087 1.086084 1.086085 1.086087 1.086088 R10 1.398620 1.398630 1.398635 1.398639 1.398641 R11 1.086986 1.086984 1.086984 1.086984 1.086984 R12 1.086536 1.086535 1.086533 1.086531 1.086529 R13 1.353635 1.353839 1.354000 1.354117 1.354224 R14 1.090683 1.090674 1.090669 1.090665 1.090665 R15 1.444594 1.443746 1.443092 1.442628 1.442310 R16 1.089689 1.089645 1.089609 1.089583 1.089567 R17 1.353642 1.353848 1.354007 1.354121 1.354223 R18 1.089701 1.089656 1.089618 1.089589 1.089570 R19 1.462533 1.462349 1.462205 1.462103 1.462020 R20 1.090699 1.090691 1.090684 1.090676 1.090669 R21 1.409849 1.409889 1.409927 1.409957 1.409986 R22 1.408311 1.408363 1.408401 1.408427 1.408449 R23 1.390879 1.390859 1.390839 1.390824 1.390813 R24 1.086078 1.086072 1.086072 1.086077 1.086083 R25 1.398612 1.398626 1.398634 1.398637 1.398637 R26 1.086985 1.086982 1.086982 1.086982 1.086984 R27 1.395500 1.395509 1.395520 1.395530 1.395540 R28 1.086534 1.086533 1.086531 1.086530 1.086529 R29 1.393129 1.393104 1.393084 1.393070 1.393057 R30 1.086894 1.086894 1.086894 1.086895 1.086897 R31 1.087747 1.087747 1.087750 1.087753 1.087757 A1 120.101626 120.103848 120.105532 120.106565 120.107865 A2 119.733849 119.733032 119.732299 119.731937 119.730816 A3 120.164509 120.163111 120.162163 120.161495 120.161318 A4 121.355096 121.354279 121.353552 121.353257 121.353460 A5 119.696799 119.696477 119.696051 119.695546 119.694884 A6 118.948094 118.949241 118.950397 118.951197 118.951655 A7 117.705201 117.702057 117.699980 117.698545 117.696469 A8 118.809008 118.820758 118.830365 118.836848 118.841903 A9 123.485778 123.477166 123.469639 123.464602 123.461628 A10 120.953824 120.957032 120.959079 120.960208 120.961657 A11 119.881350 119.877435 119.873585 119.870853 119.869192 A12 119.164562 119.165429 119.167300 119.168927 119.169148 A13 120.495901 120.494909 120.494310 120.494153 120.494150 A14 119.548227 119.548382 119.548287 119.547850 119.546717 A15 119.955851 119.956703 119.957402 119.957997 119.959133 A16 119.388287 119.387855 119.387542 119.387271 119.386397 A17 120.353222 120.351798 120.351069 120.350493 120.350154 A18 120.258471 120.260341 120.261387 120.262236 120.263449 A19 127.718776 127.721787 127.724686 127.728356 127.732072 A20 114.818317 114.826392 114.832743 114.836836 114.839630 A21 117.462599 117.451566 117.442395 117.434717 117.428270 A22 123.711083 123.732370 123.745724 123.752605 123.757130 A23 119.913016 119.959582 119.996925 120.025004 120.043498 A24 116.176444 116.177043 116.182238 116.188467 116.190688 A25 123.733080 123.730193 123.733948 123.741036 123.751938 A26 116.161906 116.177081 116.187480 116.194265 116.192470 A27 119.903016 119.960707 120.003130 120.030838 120.047062 A28 127.698423 127.720913 127.732458 127.735426 127.732811 A29 117.466727 117.445995 117.433372 117.427357 117.425762 A30 114.834623 114.832901 114.834041 114.837157 114.841414 A31 123.468344 123.471242 123.469964 123.466032 123.460807 A32 118.827144 118.827392 118.831050 118.836232 118.842164 A33 117.704502 117.701343 117.698958 117.697713 117.697015 A34 120.959630 120.960700 120.961481 120.961781 120.961713 A35 119.867103 119.867048 119.867292 119.867046 119.865671 A36 119.172846 119.172075 119.171166 119.171156 119.172613 A37 120.492546 120.493016 120.493474 120.493746 120.493982 A38 119.546757 119.546930 119.547166 119.547435 119.547938 A39 119.960649 119.960032 119.959352 119.958816 119.958080 A40 119.385465 119.385563 119.385557 119.385768 119.386128 A41 120.260576 120.261563 120.262476 120.262953 120.263157 A42 120.353920 120.352857 120.351961 120.351276 120.350715 A43 120.107414 120.107606 120.107926 120.108161 120.108428 A44 120.162285 120.162089 120.161813 120.161389 120.160788 A45 119.730290 119.730300 119.730259 119.730449 119.730784 A46 121.350322 121.351722 121.352586 121.352823 121.352730 A47 118.955693 118.953697 118.952459 118.951859 118.951015 A48 119.693944 119.694559 119.694942 119.695311 119.696250 D1 -0.061457 -0.037897 -0.021037 -0.011120 -0.005031 D2 179.978151 179.982804 179.986185 179.987092 179.986818 D3 179.985791 179.998527 -179.995084 -179.993852 -179.995715 D4 0.025399 0.019229 0.012138 0.004360 -0.003865 D5 -0.007402 -0.000605 0.003839 0.007005 0.008984 D6 -179.956216 -179.973271 -179.984685 -179.990738 -179.994529 D7 179.945145 179.962813 179.977774 179.989663 179.999627 D8 -0.003669 -0.009853 -0.010750 -0.008080 -0.003886 D9 0.097201 0.052455 0.021697 0.004549 -0.004955 D10 -179.862331 -179.899225 -179.934368 -179.967869 180.000226 D11 -179.942117 -179.968096 -179.985472 -179.993676 -179.996863 D12 0.098351 0.080224 0.058463 0.033907 0.008318 D13 -0.066673 -0.029878 -0.005695 0.006040 0.011117 D14 179.744782 179.852000 179.925302 179.966631 179.992548 D15 179.890811 179.919368 179.948165 179.977077 -179.994323 D16 -0.297734 -0.198754 -0.120838 -0.062333 -0.012892 D17 178.363546 178.998552 179.440016 179.704584 179.885281 D18 -1.845168 -1.191526 -0.717853 -0.408805 -0.176915 D19 -1.593495 -0.950158 -0.513352 -0.266142 -0.109221 D20 178.197790 178.859764 179.328779 179.620469 179.828584 D21 0.000699 -0.007147 -0.010974 -0.010114 -0.007365 D22 179.948285 179.965116 179.977585 179.986893 179.994969 D23 -179.812087 -179.889853 -179.942451 -179.970977 -179.988923 D24 0.135499 0.082410 0.046108 0.026030 0.013410 D25 0.037403 0.022855 0.011980 0.003485 -0.002867 D26 179.986266 179.995547 -179.999486 -179.998770 -179.999357 D27 -179.909970 -179.949294 -179.976533 -179.993510 179.994790 D28 0.038894 0.023398 0.012002 0.004235 -0.001700 D29 -176.804054 -177.363816 -177.978465 -178.635645 -179.314431 D30 -2.137352 -1.687766 -1.253443 -0.836915 -0.428250 D31 3.409443 2.830585 2.182974 1.480295 0.749159 D32 178.076145 178.506635 178.907996 179.279025 179.635340 D33 161.999972 165.600021 169.200017 172.799971 176.399930 D34 -12.816103 -10.209899 -7.632831 -5.078261 -2.535150 D35 -12.849415 -10.225937 -7.639507 -5.076166 -2.525584 D36 172.334510 173.964143 175.527645 177.045602 178.539336 D37 -176.825315 -177.383181 -177.982502 -178.624133 -179.290284 D38 3.357650 2.785368 2.156033 1.469895 0.753544 D39 -2.193244 -1.723794 -1.264456 -0.823251 -0.394210 D40 177.989721 178.444755 178.874079 179.270777 179.649618 D41 -2.039171 -1.269308 -0.705770 -0.363502 -0.133304 D42 177.923043 178.675161 179.231454 179.579261 179.822767 D43 177.781946 178.565874 179.158745 179.544533 179.823828 D44 -2.255840 -1.489657 -0.904031 -0.512704 -0.220101 D45 179.864126 179.884691 179.902397 179.919632 179.938776 D46 -0.373688 -0.269983 -0.188423 -0.128201 -0.077908 D47 -0.098485 -0.060362 -0.035490 -0.023740 -0.017765 D48 179.663701 179.784965 179.873690 179.928427 179.965551 D49 -179.834722 -179.865745 -179.891982 -179.915341 -179.938713 D50 0.091370 0.079579 0.067213 0.053170 0.036340 D51 0.129676 0.081936 0.048874 0.030732 0.019896 D52 -179.944232 -179.972740 -179.991931 179.999242 179.994949 D53 0.009123 0.001168 -0.002128 -0.001284 0.000739 D54 179.929254 179.947861 179.964645 179.978245 179.990389 D55 -179.754690 -179.845217 -179.911931 -179.953779 -179.982690 D56 0.165441 0.101476 0.054842 0.025750 0.006960 D57 0.052784 0.038727 0.027671 0.020152 0.014741 D58 179.981104 179.991632 179.999529 -179.997298 -179.994884 D59 -179.867016 -179.907745 -179.938964 -179.959292 -179.974866 D60 0.061304 0.045159 0.032894 0.023257 0.015509 D61 -0.022192 -0.017527 -0.014498 -0.013269 -0.012652 D62 179.938864 179.956116 179.969787 179.978581 179.985807 D63 -179.950444 -179.970388 -179.986330 -179.995803 179.996982 D64 0.010613 0.003255 -0.002045 -0.003953 -0.004560 D65 -0.071059 -0.044051 -0.024489 -0.012597 -0.004920 D66 -179.996614 -179.988977 -179.983385 -179.980877 -179.979789 D67 179.967716 179.982191 179.991158 179.995518 179.996615 D68 0.042161 0.037265 0.032261 0.027238 0.021746 51 52 53 54 55 Eigenvalues -- -618.117384 -618.117329 -618.117165 -618.116894 -618.116516 R1 1.393058 1.393060 1.393071 1.393083 1.393107 R2 1.395537 1.395536 1.395529 1.395521 1.395507 R3 1.086897 1.086897 1.086896 1.086894 1.086893 R4 1.408452 1.408446 1.408427 1.408402 1.408359 R5 1.087758 1.087756 1.087753 1.087750 1.087746 R6 1.409990 1.409981 1.409957 1.409927 1.409893 R7 1.462011 1.462031 1.462104 1.462203 1.462354 R8 1.390808 1.390813 1.390825 1.390839 1.390855 R9 1.086086 1.086082 1.086077 1.086072 1.086070 R10 1.398641 1.398640 1.398637 1.398633 1.398628 R11 1.086984 1.086983 1.086982 1.086982 1.086982 R12 1.086529 1.086529 1.086530 1.086531 1.086533 R13 1.354234 1.354213 1.354122 1.354009 1.353849 R14 1.090666 1.090670 1.090676 1.090683 1.090693 R15 1.442230 1.442319 1.442629 1.443092 1.443744 R16 1.089564 1.089572 1.089589 1.089618 1.089663 R17 1.354232 1.354209 1.354116 1.354002 1.353839 R18 1.089564 1.089569 1.089584 1.089610 1.089648 R19 1.462013 1.462036 1.462108 1.462203 1.462342 R20 1.090666 1.090665 1.090665 1.090669 1.090674 R21 1.409992 1.409988 1.409971 1.409948 1.409919 R22 1.408451 1.408447 1.408431 1.408409 1.408370 R23 1.390807 1.390808 1.390812 1.390822 1.390835 R24 1.086086 1.086087 1.086087 1.086085 1.086083 R25 1.398641 1.398640 1.398639 1.398635 1.398634 R26 1.086984 1.086984 1.086984 1.086984 1.086984 R27 1.395537 1.395535 1.395528 1.395519 1.395502 R28 1.086529 1.086530 1.086531 1.086533 1.086534 R29 1.393058 1.393060 1.393066 1.393072 1.393087 R30 1.086897 1.086897 1.086896 1.086895 1.086892 R31 1.087758 1.087758 1.087757 1.087755 1.087752 A1 120.108141 120.108399 120.108296 120.108183 120.107467 A2 119.730615 119.730178 119.730179 119.730085 119.730607 A3 120.161244 120.161423 120.161524 120.161731 120.161921 A4 121.353386 121.353304 121.352916 121.352524 121.351232 A5 119.694910 119.694805 119.694799 119.694615 119.695456 A6 118.951702 118.951888 118.952277 118.952849 118.953290 A7 117.696336 117.696385 117.697453 117.698745 117.702033 A8 118.841609 118.839879 118.835987 118.831348 118.827155 A9 123.462052 123.463722 123.466536 123.469877 123.470786 A10 120.961801 120.962082 120.961976 120.961777 120.960433 A11 119.868362 119.868083 119.867445 119.867305 119.866557 A12 119.169837 119.169833 119.170562 119.170857 119.172833 A13 120.494358 120.494208 120.493789 120.493380 120.492671 A14 119.547191 119.547083 119.547023 119.546844 119.548269 A15 119.958450 119.958708 119.959185 119.959767 119.959039 A16 119.385975 119.385618 119.385560 119.385372 119.386115 A17 120.350800 120.351044 120.351222 120.351743 120.353274 A18 120.263224 120.263337 120.263216 120.262879 120.260593 A19 127.734887 127.736476 127.736045 127.732349 127.720359 A20 114.839534 114.838696 114.836961 114.834525 114.832369 A21 117.425579 117.424813 117.426933 117.432994 117.447075 A22 123.754503 123.749416 123.739814 123.732438 123.730292 A23 120.049319 120.044621 120.031120 120.003447 119.961511 A24 116.196178 116.197448 116.195183 116.188643 116.176097 A25 123.756015 123.757713 123.752412 123.745068 123.730163 A26 116.194705 116.192906 116.188509 116.182276 116.178248 A27 120.049279 120.040752 120.025139 119.997434 119.960578 A28 127.733928 127.730868 127.728106 127.724683 127.722774 A29 117.426068 117.429566 117.434591 117.441846 117.452123 A30 114.840003 114.839537 114.837212 114.833295 114.824842 A31 123.461014 123.461190 123.464553 123.469614 123.478016 A32 118.841863 118.841032 118.836808 118.830499 118.820258 A33 117.697120 117.697778 117.698633 117.699871 117.701704 A34 120.961271 120.960763 120.960125 120.959117 120.957162 A35 119.867313 119.868255 119.870682 119.873502 119.878296 A36 119.171416 119.170979 119.169182 119.167347 119.164443 A37 120.494201 120.494152 120.494189 120.494356 120.495008 A38 119.547675 119.547801 119.548147 119.548369 119.548252 A39 119.958124 119.958047 119.957664 119.957275 119.956735 A40 119.386543 119.387004 119.387315 119.387520 119.387711 A41 120.262999 120.262742 120.262089 120.261448 120.260215 A42 120.350458 120.350254 120.350597 120.351031 120.352069 A43 120.107880 120.107440 120.106519 120.105535 120.103830 A44 120.160986 120.160883 120.161360 120.162036 120.163560 A45 119.731135 119.731676 119.732118 119.732424 119.732600 A46 121.352983 121.352862 121.353218 121.353596 121.354565 A47 118.951494 118.951466 118.950971 118.950180 118.949664 A48 119.695521 119.695672 119.695811 119.696224 119.695768 D1 -0.000555 0.003864 0.012069 0.023923 0.041900 D2 179.983726 179.981575 179.981017 179.983182 179.987165 D3 -179.996929 -179.998110 -179.995985 -179.991563 -179.983823 D4 -0.012647 -0.020398 -0.027037 -0.032304 -0.038558 D5 0.010833 0.012215 0.013250 0.014673 0.018803 D6 -179.995428 -179.997787 179.996031 179.986516 179.971521 D7 -179.992809 -179.985803 -179.978661 -179.969773 -179.955361 D8 0.000930 0.004195 0.004120 0.002070 -0.002644 D9 -0.012302 -0.018035 -0.029740 -0.047946 -0.079685 D10 179.968842 179.941197 179.915644 179.891715 179.864699 D11 -179.996697 -179.995909 -179.998914 179.992500 179.974653 D12 -0.015553 -0.036676 -0.053530 -0.067839 -0.080963 D13 0.015184 0.016545 0.022802 0.034559 0.058811 D14 -179.987887 -179.966638 -179.930461 -179.875644 -179.786859 D15 -179.965017 -179.940648 -179.919845 -179.902073 -179.882779 D16 0.031911 0.076169 0.126891 0.187723 0.271551 D17 -179.980294 -179.831182 -179.590594 -179.241573 -178.695071 D18 0.009994 0.212812 0.502197 0.894785 1.471911 D19 -0.000307 0.125549 0.351437 0.694383 1.245899 D20 179.989982 -179.830457 -179.555772 -179.169260 -178.587119 D21 -0.005291 -0.000961 0.001710 0.002705 -0.000409 D22 -179.998303 -179.989303 -179.978176 -179.964518 -179.947520 D23 179.997759 179.982338 179.955294 179.913525 179.846316 D24 0.004747 -0.006004 -0.024592 -0.053699 -0.100795 D25 -0.007958 -0.013672 -0.020084 -0.027855 -0.039321 D26 179.998297 179.996321 179.997119 -179.999723 -179.992084 D27 179.985025 179.974622 179.959719 179.939233 179.907573 D28 -0.008720 -0.015385 -0.023078 -0.032635 -0.045190 D29 179.983411 179.290618 178.622460 177.980951 177.382872 D30 -0.020633 0.393457 0.822270 1.263528 1.724874 D31 -0.006660 -0.754361 -1.472412 -2.158474 -2.787893 D32 179.989296 -179.651523 -179.272603 -178.875898 -178.445891 D33 179.999971 -176.399988 -172.799972 -169.199948 -165.599961 D34 -0.003885 2.528864 5.075635 7.637306 10.225939 D35 0.003872 2.536069 5.077583 7.632277 10.208689 D36 180.000016 -178.535079 -177.046811 -175.530468 -173.965412 D37 -179.984556 179.316926 178.634591 177.976221 177.363879 D38 0.005536 -0.748286 -1.481697 -2.185568 -2.832787 D39 0.019442 0.427234 0.836413 1.253567 1.687888 D40 -179.990467 -179.637979 -179.279875 -178.908223 -178.508778 D41 0.007281 0.107167 0.261004 0.506973 0.931314 D42 179.987011 -179.887234 -179.709522 -179.446325 -179.014523 D43 -179.983028 -179.829051 -179.625266 -179.334813 -178.876397 D44 -0.003297 0.176548 0.404208 0.711889 1.177766 D45 179.965156 179.992474 -179.977596 -179.948363 -179.917199 D46 -0.031011 0.011544 0.061240 0.119693 0.198579 D47 -0.014791 -0.013066 -0.006757 0.005428 0.029204 D48 179.989042 -179.993995 -179.967921 -179.926516 -179.855018 D49 -179.968282 -179.998301 179.968163 179.934527 179.896427 D50 0.015260 -0.008332 -0.033689 -0.058071 -0.081082 D51 0.012620 0.006974 -0.004067 -0.021472 -0.052548 D52 179.996162 179.996943 179.994081 179.985929 179.969943 D53 0.004228 0.007899 0.010598 0.010980 0.008060 D54 179.998755 -179.994132 -179.986957 -179.978039 -179.966651 D55 -179.999579 179.988960 179.972030 179.943398 179.893096 D56 -0.005052 -0.013072 -0.025525 -0.045622 -0.081616 D57 0.008967 0.003743 -0.003477 -0.011677 -0.023224 D58 -179.996874 180.000799 179.998588 179.999320 -179.997653 D59 -179.985538 -179.994218 179.994068 179.977298 179.951384 D60 0.008622 0.002838 -0.003867 -0.011706 -0.023045 D61 -0.011135 -0.009794 -0.007248 -0.004182 0.000213 D62 179.992339 -180.000039 -179.989942 -179.978215 -179.963724 D63 179.994711 179.993153 179.990685 179.984811 179.974618 D64 -0.001815 0.002907 0.007992 0.010778 0.010682 D65 0.000192 0.004364 0.011110 0.021115 0.038522 D66 -179.983229 -179.985532 -179.987025 -179.986342 -179.984134 D67 179.996734 179.994651 179.993878 179.995259 -179.997385 D68 0.013312 0.004756 -0.004257 -0.012197 -0.020042 56 57 58 59 60 Eigenvalues -- -618.116036 -618.115457 -618.114784 -618.114023 -618.113181 R1 1.393127 1.393155 1.393193 1.393219 1.393244 R2 1.395502 1.395495 1.395480 1.395475 1.395462 R3 1.086894 1.086893 1.086893 1.086890 1.086887 R4 1.408312 1.408250 1.408176 1.408101 1.408028 R5 1.087747 1.087752 1.087756 1.087759 1.087756 R6 1.409847 1.409803 1.409751 1.409679 1.409588 R7 1.462527 1.462747 1.463011 1.463292 1.463589 R8 1.390881 1.390902 1.390921 1.390957 1.390996 R9 1.086078 1.086088 1.086097 1.086109 1.086122 R10 1.398611 1.398597 1.398588 1.398573 1.398566 R11 1.086985 1.086989 1.086994 1.086996 1.086995 R12 1.086533 1.086536 1.086538 1.086542 1.086546 R13 1.353643 1.353401 1.353087 1.352744 1.352357 R14 1.090699 1.090704 1.090714 1.090724 1.090735 R15 1.444590 1.445609 1.446875 1.448327 1.449977 R16 1.089701 1.089754 1.089813 1.089878 1.089953 R17 1.353636 1.353398 1.353089 1.352744 1.352357 R18 1.089691 1.089738 1.089803 1.089870 1.089948 R19 1.462490 1.462696 1.462941 1.463229 1.463574 R20 1.090684 1.090692 1.090708 1.090724 1.090734 R21 1.409876 1.409838 1.409780 1.409715 1.409631 R22 1.408333 1.408266 1.408196 1.408115 1.408017 R23 1.390863 1.390885 1.390918 1.390948 1.390978 R24 1.086087 1.086095 1.086110 1.086119 1.086125 R25 1.398618 1.398611 1.398596 1.398578 1.398565 R26 1.086986 1.086991 1.086994 1.086997 1.087000 R27 1.395501 1.395489 1.395484 1.395482 1.395477 R28 1.086536 1.086537 1.086539 1.086541 1.086543 R29 1.393088 1.393109 1.393129 1.393155 1.393196 R30 1.086890 1.086887 1.086886 1.086883 1.086882 R31 1.087750 1.087751 1.087753 1.087756 1.087756 A1 120.107735 120.107099 120.106550 120.105638 120.103310 A2 119.730217 119.730481 119.730257 119.730399 119.730860 A3 120.162037 120.162399 120.163160 120.163919 120.165776 A4 121.350373 121.347759 121.345767 121.341849 121.339124 A5 119.693656 119.694640 119.692484 119.693314 119.694694 A6 118.955932 118.957533 118.961641 118.964662 118.965934 A7 117.704168 117.709791 117.714795 117.723239 117.732057 A8 118.826748 118.830796 118.834328 118.836628 118.829198 A9 123.469072 123.459408 123.450874 123.440130 123.438735 A10 120.959947 120.957182 120.954856 120.950749 120.945601 A11 119.867456 119.866617 119.867719 119.866604 119.867164 A12 119.172198 119.175433 119.176242 119.180976 119.185118 A13 120.492557 120.492208 120.492156 120.491243 120.490999 A14 119.545989 119.548067 119.546939 119.547041 119.548531 A15 119.961409 119.959641 119.960772 119.961522 119.960214 A16 119.385106 119.385718 119.385462 119.386621 119.387992 A17 120.353345 120.355628 120.355064 120.353931 120.354223 A18 120.261511 120.258579 120.259349 120.259257 120.257529 A19 127.700030 127.662188 127.631659 127.596369 127.573503 A20 114.834468 114.841454 114.843193 114.848182 114.846399 A21 117.465263 117.496124 117.524920 117.555277 117.579971 A22 123.731945 123.741626 123.741873 123.731590 123.706307 A23 119.904120 119.829047 119.755778 119.675520 119.599433 A24 116.161999 116.145593 116.129590 116.125284 116.130320 A25 123.713054 123.688882 123.670477 123.662677 123.665210 A26 116.174531 116.177872 116.176887 116.169533 116.161784 A27 119.912646 119.854260 119.785472 119.706520 119.614054 A28 127.717787 127.708671 127.687388 127.656111 127.605017 A29 117.461964 117.479631 117.503364 117.533272 117.573458 A30 114.819935 114.811359 114.808916 114.810336 114.821326 A31 123.484698 123.490295 123.486072 123.476998 123.458388 A32 118.810081 118.799697 118.797472 118.799476 118.807464 A33 117.705207 117.710001 117.716451 117.723516 117.734121 A34 120.953964 120.949270 120.944402 120.940370 120.935880 A35 119.880463 119.883555 119.881204 119.878057 119.870906 A36 119.165317 119.166648 119.173483 119.180242 119.191463 A37 120.495782 120.497296 120.498121 120.498038 120.496400 A38 119.548279 119.547467 119.547746 119.547678 119.549583 A39 119.955919 119.955188 119.954036 119.954123 119.953785 A40 119.388280 119.388875 119.389665 119.390492 119.392312 A41 120.258644 120.256371 120.254365 120.252787 120.250499 A42 120.353056 120.354709 120.355883 120.356578 120.356975 A43 120.101803 120.098860 120.096426 120.094501 120.093139 A44 120.164310 120.166276 120.167087 120.168232 120.169920 A45 119.733871 119.734839 119.736452 119.737225 119.736893 A46 121.354902 121.355548 121.354643 121.352590 121.347395 A47 118.947985 118.949197 118.950158 118.952929 118.958106 A48 119.697102 119.695224 119.695132 119.694350 119.694272 D1 0.069111 0.098772 0.127187 0.156545 0.181312 D2 179.997001 -179.997304 -179.994211 -179.997034 179.998042 D3 -179.969198 -179.953854 -179.937907 -179.918799 -179.903219 D4 -0.041307 -0.049930 -0.059305 -0.072378 -0.086489 D5 0.021385 0.030700 0.039872 0.053225 0.065138 D6 179.951118 179.931298 179.911803 179.894831 179.881553 D7 -179.940139 -179.916444 -179.894750 -179.871102 -179.849960 D8 -0.010407 -0.015847 -0.022819 -0.029496 -0.033545 D9 -0.125252 -0.182882 -0.239265 -0.301581 -0.354157 D10 179.837070 179.793073 179.742391 179.676455 179.610091 D11 179.946338 179.912503 179.881266 179.850904 179.827808 D12 -0.091340 -0.111543 -0.137078 -0.171060 -0.207944 D13 0.094213 0.142406 0.190716 0.244942 0.290003 D14 -179.674176 -179.536102 -179.410273 -179.280919 -179.176480 D15 -179.866217 -179.832344 -179.790024 -179.732001 -179.672464 D16 0.365394 0.489148 0.608987 0.742138 0.861053 D17 -177.980601 -177.126542 -176.305551 -175.446514 -174.720683 D18 2.203358 3.055480 3.873962 4.709594 5.413013 D19 1.979409 2.847941 3.674986 4.530186 5.241395 D20 -177.836632 -176.970037 -176.145502 -175.313705 -174.624909 D21 -0.007455 -0.018479 -0.030983 -0.044428 -0.054399 D22 -179.929773 -179.913081 -179.898322 -179.883830 -179.870616 D23 179.762519 179.662218 179.572723 179.484636 179.415669 D24 -0.159798 -0.232384 -0.294616 -0.354766 -0.400548 D25 -0.051842 -0.070348 -0.087359 -0.108560 -0.127778 D26 -179.981640 -179.971043 -179.959415 -179.950319 -179.944374 D27 179.870153 179.823821 179.779431 179.730176 179.687682 D28 -0.059646 -0.076875 -0.092625 -0.111583 -0.128913 D29 176.822212 176.289088 175.791009 175.315051 174.869388 D30 2.189312 2.649242 3.078594 3.473422 3.823585 D31 -3.365942 -3.897127 -4.392684 -4.844730 -5.267486 D32 -177.998842 -177.536973 -177.105098 -176.686359 -176.313289 D33 -161.999947 -158.399939 -154.800061 -151.200067 -147.600081 D34 12.845367 15.507868 18.209855 20.963202 23.770070 D35 12.816983 15.454458 18.154281 20.906697 23.730132 D36 -172.337704 -170.637735 -168.835803 -166.930035 -164.899717 D37 176.797770 176.276020 175.788474 175.315487 174.862127 D38 -3.417769 -3.948019 -4.433475 -4.888679 -5.309601 D39 2.135355 2.580732 3.017765 3.414853 3.773935 D40 -178.080184 -177.643307 -177.204183 -176.789313 -176.397793 D41 1.562601 2.308322 3.121924 3.920475 4.688708 D42 -178.393223 -177.659583 -176.852820 -176.043769 -175.248990 D43 -178.226684 -177.472704 -176.661197 -175.880073 -175.143576 D44 1.817491 2.559391 3.364060 4.155682 4.918726 D45 -179.892601 -179.861000 -179.818009 -179.755861 -179.675939 D46 0.292871 0.405222 0.532005 0.667305 0.809445 D47 0.063678 0.107231 0.156989 0.208743 0.262384 D48 -179.750850 -179.626546 -179.492997 -179.368091 -179.252233 D49 179.863804 179.823050 179.772138 179.703176 179.619134 D50 -0.097455 -0.113705 -0.133601 -0.164770 -0.206793 D51 -0.094580 -0.146716 -0.204067 -0.263133 -0.322142 D52 179.944160 179.916529 179.890194 179.868922 179.851932 D53 0.000778 -0.009629 -0.022879 -0.035522 -0.049211 D54 -179.948119 -179.929419 -179.909145 -179.889857 -179.873697 D55 179.816612 179.726029 179.629547 179.544222 179.468655 D56 -0.132285 -0.193762 -0.256718 -0.310114 -0.355830 D57 -0.036882 -0.052684 -0.070194 -0.091227 -0.113998 D58 -179.986509 -179.975365 -179.963102 -179.953736 -179.946448 D59 179.911807 179.866780 179.815609 179.762517 179.709779 D60 -0.037820 -0.055901 -0.077298 -0.099992 -0.122671 D61 0.006502 0.013957 0.024119 0.038074 0.055681 D62 -179.946099 -179.928114 -179.908410 -179.886820 -179.864554 D63 179.956080 179.936561 179.916916 179.900438 179.887949 D64 0.003480 -0.005511 -0.015614 -0.024457 -0.032286 D65 0.060746 0.088089 0.116256 0.143246 0.167390 D66 -179.978280 -179.975620 -179.978696 -179.989772 179.992056 D67 -179.986449 -179.969588 -179.950923 -179.931534 -179.912028 D68 -0.025475 -0.033298 -0.045874 -0.064553 -0.087362 61 62 63 64 65 Eigenvalues -- -618.112264 -618.111280 -618.110240 -618.109155 -618.108041 R1 1.393277 1.393318 1.393364 1.393429 1.393480 R2 1.395445 1.395424 1.395395 1.395358 1.395316 R3 1.086887 1.086886 1.086887 1.086888 1.086886 R4 1.407934 1.407813 1.407692 1.407548 1.407417 R5 1.087750 1.087745 1.087743 1.087739 1.087742 R6 1.409482 1.409366 1.409242 1.409115 1.408997 R7 1.463953 1.464353 1.464801 1.465304 1.465857 R8 1.391037 1.391086 1.391125 1.391162 1.391182 R9 1.086136 1.086147 1.086159 1.086167 1.086164 R10 1.398556 1.398533 1.398513 1.398497 1.398484 R11 1.086992 1.086991 1.086991 1.086990 1.086994 R12 1.086549 1.086553 1.086557 1.086560 1.086563 R13 1.351914 1.351414 1.350856 1.350246 1.349564 R14 1.090754 1.090773 1.090786 1.090797 1.090798 R15 1.451851 1.453950 1.456280 1.458818 1.461604 R16 1.090037 1.090121 1.090200 1.090279 1.090342 R17 1.351915 1.351417 1.350863 1.350254 1.349572 R18 1.090025 1.090113 1.090201 1.090296 1.090375 R19 1.463963 1.464380 1.464834 1.465323 1.465876 R20 1.090747 1.090765 1.090780 1.090794 1.090805 R21 1.409532 1.409408 1.409264 1.409109 1.408960 R22 1.407915 1.407810 1.407694 1.407572 1.407416 R23 1.391006 1.391049 1.391099 1.391153 1.391203 R24 1.086127 1.086131 1.086139 1.086148 1.086158 R25 1.398560 1.398553 1.398547 1.398524 1.398518 R26 1.087001 1.087001 1.087000 1.086999 1.086999 R27 1.395456 1.395432 1.395394 1.395363 1.395310 R28 1.086547 1.086550 1.086554 1.086558 1.086562 R29 1.393246 1.393287 1.393336 1.393394 1.393459 R30 1.086881 1.086881 1.086881 1.086883 1.086885 R31 1.087752 1.087746 1.087741 1.087732 1.087731 A1 120.100872 120.098319 120.095418 120.092839 120.087128 A2 119.733063 119.734061 119.735014 119.735823 119.737490 A3 120.166001 120.167554 120.169502 120.171276 120.175327 A4 121.334213 121.330408 121.328336 121.326577 121.327532 A5 119.696572 119.698427 119.698748 119.695595 119.696709 A6 118.968892 118.970794 118.972534 118.977466 118.975459 A7 117.743587 117.754336 117.762606 117.770415 117.777512 A8 118.819610 118.807812 118.793783 118.781823 118.766597 A9 123.436779 123.437803 123.443532 123.447647 123.455744 A10 120.940381 120.935634 120.932643 120.930476 120.926741 A11 119.864316 119.864794 119.866466 119.871022 119.873818 A12 119.192759 119.196765 119.197969 119.195639 119.196742 A13 120.488601 120.486490 120.484691 120.482938 120.482351 A14 119.551093 119.551631 119.552757 119.552641 119.554624 A15 119.959988 119.961516 119.962163 119.964033 119.962650 A16 119.391165 119.393461 119.394887 119.395399 119.397534 A17 120.351801 120.350005 120.350621 120.347522 120.352842 A18 120.256711 120.256168 120.254109 120.256712 120.249281 A19 127.553300 127.537645 127.523223 127.512335 127.505401 A20 114.838621 114.826735 114.810980 114.790848 114.769749 A21 117.607988 117.635525 117.665648 117.696526 117.724316 A22 123.681066 123.656156 123.641155 123.632109 123.624214 A23 119.523413 119.453419 119.387094 119.326098 119.284800 A24 116.138451 116.148804 116.159911 116.178905 116.210251 A25 123.660687 123.652609 123.635345 123.617520 123.607677 A26 116.156529 116.157588 116.170913 116.193669 116.227949 A27 119.529788 119.450263 119.382794 119.326441 119.281504 A28 127.568915 127.539140 127.521191 127.509301 127.497639 A29 117.609581 117.643232 117.672257 117.697936 117.727203 A30 114.821342 114.817489 114.806401 114.792569 114.774894 A31 123.449874 123.445288 123.448180 123.452001 123.455146 A32 118.806765 118.800728 118.787938 118.774596 118.762986 A33 117.743288 117.753846 117.763682 117.773163 117.781622 A34 120.932229 120.929101 120.926145 120.924653 120.922637 A35 119.867336 119.863026 119.861773 119.857623 119.863782 A36 119.198390 119.205575 119.209589 119.215071 119.210775 A37 120.495076 120.491844 120.488975 120.485456 120.482962 A38 119.551042 119.552165 119.554104 119.553905 119.556563 A39 119.953596 119.955659 119.956552 119.960242 119.960051 A40 119.393466 119.395415 119.396945 119.398138 119.398006 A41 120.250439 120.250724 120.248307 120.251323 120.247302 A42 120.355822 120.353530 120.354369 120.350119 120.354250 A43 120.091359 120.090181 120.088272 120.087067 120.085555 A44 120.170552 120.170641 120.173104 120.173022 120.176170 A45 119.738038 119.739125 119.738569 119.739853 119.738214 A46 121.343609 121.338422 121.334623 121.330042 121.327660 A47 118.962443 118.966220 118.970047 118.977188 118.977174 A48 119.693621 119.694942 119.694863 119.692289 119.694710 D1 0.200537 0.210885 0.212866 0.203227 0.188076 D2 179.991468 179.986911 179.985341 179.982040 179.986636 D3 -179.890566 -179.882509 -179.879979 -179.887526 -179.896772 D4 -0.099635 -0.106482 -0.107504 -0.108714 -0.098212 D5 0.078797 0.086762 0.090924 0.091594 0.089519 D6 179.872556 179.867509 179.866675 179.871762 179.876852 D7 -179.829703 -179.819436 -179.815824 -179.817254 -179.825258 D8 -0.035943 -0.038689 -0.040073 -0.037086 -0.037926 D9 -0.400369 -0.427202 -0.436782 -0.425554 -0.399602 D10 179.544654 179.495733 179.465055 179.455197 179.465719 D11 179.807214 179.795178 179.789128 179.794081 179.800418 D12 -0.247764 -0.281886 -0.309035 -0.325168 -0.334262 D13 0.331473 0.357136 0.368384 0.364222 0.343944 D14 -179.083578 -179.028475 -179.004769 -179.015381 -179.053549 D15 -179.610806 -179.561943 -179.528520 -179.510517 -179.514552 D16 0.974143 1.052446 1.098326 1.109880 1.087955 D17 -174.096165 -173.732245 -173.612221 -173.765015 -174.107910 D18 6.016786 6.383706 6.532666 6.437360 6.166384 D19 5.845528 6.186030 6.283681 6.108528 5.749266 D20 -174.041521 -173.698019 -173.571432 -173.689096 -173.976440 D21 -0.064355 -0.072502 -0.077890 -0.082377 -0.078504 D22 -179.859073 -179.853395 -179.850821 -179.855865 -179.855790 D23 179.354568 179.317155 179.299393 179.301355 179.323010 D24 -0.440151 -0.463739 -0.473539 -0.472133 -0.454276 D25 -0.146019 -0.155066 -0.157541 -0.151226 -0.143588 D26 -179.939978 -179.936023 -179.933512 -179.931598 -179.931146 D27 179.647861 179.624929 179.614461 179.621330 179.632789 D28 -0.146098 -0.156027 -0.161511 -0.159041 -0.154769 D29 174.476403 174.147527 173.907444 173.771315 173.781465 D30 4.135966 4.403948 4.633178 4.824080 4.943543 D31 -5.639270 -5.971259 -6.241046 -6.436185 -6.499895 D32 -175.979707 -175.714838 -175.515312 -175.383421 -175.337817 D33 -144.000077 -140.400093 -136.800090 -133.199916 -129.599926 D34 26.669518 29.667593 32.796676 36.069567 39.539525 D35 26.639808 29.653978 32.791320 36.066094 39.552607 D36 -162.690598 -160.278336 -157.611913 -154.664423 -151.307942 D37 174.452996 174.112019 173.871728 173.744029 173.760149 D38 -5.701706 -6.031366 -6.278257 -6.425635 -6.437472 D39 4.080987 4.353289 4.590458 4.791835 4.933611 D40 -176.073715 -175.790095 -175.559527 -175.377829 -175.264010 D41 5.214909 5.634904 5.925039 6.115773 6.225877 D42 -174.684762 -174.226835 -173.908011 -173.701856 -173.589451 D43 -174.634052 -174.225155 -173.928629 -173.718753 -173.581462 D44 5.466277 5.913106 6.238321 6.463617 6.603210 D45 -179.600313 -179.528672 -179.475617 -179.440448 -179.423457 D46 0.924182 1.027249 1.103334 1.156711 1.190681 D47 0.300355 0.334419 0.359031 0.378888 0.393564 D48 -179.175150 -179.109660 -179.062018 -179.023953 -178.992298 D49 179.541268 179.469720 179.417976 179.386752 179.374529 D50 -0.249985 -0.294775 -0.332613 -0.360087 -0.378807 D51 -0.364148 -0.399915 -0.424601 -0.441276 -0.451321 D52 179.844599 179.835590 179.824811 179.811885 179.795342 D53 -0.057768 -0.065949 -0.072667 -0.081755 -0.091527 D54 -179.863359 -179.856117 -179.851463 -179.852569 -179.854340 D55 179.421195 179.381732 179.352104 179.324869 179.298289 D56 -0.384396 -0.408436 -0.426693 -0.445946 -0.464524 D57 -0.132118 -0.149224 -0.161101 -0.166555 -0.166745 D58 -179.942624 -179.940864 -179.937960 -179.931705 -179.925908 D59 179.672691 179.640097 179.616805 179.603328 179.595111 D60 -0.137815 -0.151543 -0.160054 -0.161822 -0.164052 D61 0.069907 0.085402 0.097262 0.105909 0.110733 D62 -179.848027 -179.830556 -179.817528 -179.806158 -179.799059 D63 179.880209 179.876823 179.873879 179.870823 179.869633 D64 -0.037725 -0.039135 -0.040911 -0.041244 -0.040159 D65 0.183818 0.195233 0.201964 0.204585 0.205004 D66 179.973570 179.958039 179.950773 179.949642 179.956598 D67 -179.897891 -179.888445 -179.882875 -179.882966 -179.884808 D68 -0.108140 -0.125639 -0.134066 -0.137909 -0.133214 66 67 68 69 70 Eigenvalues -- -618.106917 -618.105811 -618.104755 -618.103792 -618.102960 R1 1.393570 1.393655 1.393745 1.393825 1.393898 R2 1.395272 1.395226 1.395190 1.395197 1.395171 R3 1.086885 1.086883 1.086883 1.086886 1.086889 R4 1.407234 1.407050 1.406853 1.406639 1.406443 R5 1.087740 1.087737 1.087734 1.087735 1.087739 R6 1.408863 1.408712 1.408535 1.408289 1.408060 R7 1.466487 1.467171 1.467898 1.468662 1.469409 R8 1.391215 1.391255 1.391312 1.391443 1.391545 R9 1.086162 1.086153 1.086151 1.086185 1.086226 R10 1.398469 1.398456 1.398436 1.398371 1.398315 R11 1.086993 1.086993 1.086994 1.087001 1.087004 R12 1.086570 1.086578 1.086586 1.086593 1.086593 R13 1.348808 1.347996 1.347131 1.346226 1.345301 R14 1.090792 1.090773 1.090732 1.090670 1.090616 R15 1.464644 1.467875 1.471241 1.474593 1.477788 R16 1.090388 1.090436 1.090506 1.090625 1.090769 R17 1.348811 1.347995 1.347119 1.346219 1.345306 R18 1.090446 1.090514 1.090578 1.090648 1.090748 R19 1.466491 1.467168 1.467916 1.468683 1.469410 R20 1.090804 1.090793 1.090757 1.090686 1.090600 R21 1.408793 1.408635 1.408478 1.408300 1.408105 R22 1.407241 1.407048 1.406818 1.406598 1.406418 R23 1.391252 1.391293 1.391345 1.391421 1.391498 R24 1.086169 1.086175 1.086180 1.086188 1.086197 R25 1.398473 1.398433 1.398386 1.398344 1.398342 R26 1.086997 1.086997 1.086998 1.087000 1.086998 R27 1.395279 1.395248 1.395217 1.395200 1.395142 R28 1.086567 1.086573 1.086580 1.086589 1.086598 R29 1.393545 1.393639 1.393760 1.393858 1.393916 R30 1.086886 1.086887 1.086890 1.086891 1.086888 R31 1.087727 1.087727 1.087730 1.087735 1.087736 A1 120.084667 120.080104 120.077203 120.077186 120.076561 A2 119.739001 119.742207 119.744883 119.745579 119.742768 A3 120.176286 120.177648 120.177867 120.177154 120.180580 A4 121.324780 121.321039 121.312098 121.296310 121.293153 A5 119.692851 119.693677 119.695340 119.698373 119.691963 A6 118.982123 118.985074 118.992319 119.004846 119.014266 A7 117.786092 117.798666 117.816298 117.841791 117.850999 A8 118.754781 118.748034 118.754701 118.785036 118.790582 A9 123.458961 123.453144 123.428908 123.373153 123.358410 A10 120.926271 120.922522 120.918351 120.911142 120.910592 A11 119.876635 119.875091 119.860858 119.838089 119.840964 A12 119.194645 119.200092 119.218214 119.246919 119.244286 A13 120.478387 120.474338 120.467276 120.458868 120.455815 A14 119.556674 119.561869 119.566071 119.569993 119.568891 A15 119.964590 119.963446 119.966219 119.970417 119.974467 A16 119.398775 119.402410 119.407690 119.412671 119.410290 A17 120.349720 120.349487 120.347197 120.343666 120.344626 A18 120.251197 120.247809 120.244758 120.243044 120.244357 A19 127.502418 127.493448 127.460859 127.371055 127.335995 A20 114.747594 114.734789 114.740256 114.782037 114.795718 A21 117.749148 117.770769 117.798237 117.846907 117.867817 A22 123.615193 123.608294 123.612117 123.642382 123.687399 A23 119.267223 119.269670 119.290100 119.304696 119.363275 A24 116.260243 116.331024 116.419348 116.519811 116.581106 A25 123.615130 123.636225 123.673377 123.705758 123.702546 A26 116.263911 116.312974 116.375495 116.465000 116.553641 A27 119.257863 119.249018 119.258794 119.286507 119.373102 A28 127.476377 127.447264 127.399954 127.337724 127.348141 A29 117.758839 117.791711 117.828674 117.862151 117.855557 A30 114.764444 114.760689 114.771185 114.800116 114.795910 A31 123.447985 123.430598 123.397179 123.353958 123.359031 A32 118.761183 118.768097 118.788939 118.811180 118.789415 A33 117.790624 117.801164 117.813814 117.834815 117.851494 A34 120.924297 120.924733 120.925550 120.919609 120.911796 A35 119.859298 119.856724 119.851825 119.838017 119.832218 A36 119.213480 119.215426 119.219199 119.238446 119.252332 A37 120.477489 120.472067 120.465221 120.457548 120.452566 A38 119.556762 119.559796 119.561125 119.566085 119.571487 A39 119.965293 119.967622 119.973027 119.975556 119.975131 A40 119.398452 119.399643 119.400774 119.407190 119.414091 A41 120.249705 120.250102 120.251270 120.247069 120.240783 A42 120.351387 120.349779 120.347437 120.345097 120.344459 A43 120.085729 120.085043 120.085904 120.082932 120.075137 A44 120.177286 120.177588 120.176906 120.175894 120.178054 A45 119.736924 119.737305 119.737123 119.741113 119.746761 A46 121.321797 121.315658 121.306880 121.295621 121.292567 A47 118.988594 118.995821 119.006209 119.014341 119.016333 A48 119.689191 119.688129 119.686494 119.689403 119.690373 D1 0.165225 0.147916 0.155164 0.215115 0.241585 D2 179.982837 179.979206 179.974053 179.962793 179.953003 D3 -179.913018 -179.925539 -179.922969 -179.888284 -179.867606 D4 -0.095406 -0.094249 -0.104080 -0.140606 -0.156189 D5 0.088662 0.089157 0.097693 0.127330 0.142174 D6 179.887546 179.892448 179.881564 179.841865 179.832783 D7 -179.832750 -179.837066 -179.823834 -179.768821 -179.748153 D8 -0.033866 -0.033775 -0.039962 -0.054286 -0.057544 D9 -0.366268 -0.343732 -0.370783 -0.508918 -0.574109 D10 179.490769 179.517179 179.522195 179.441923 179.392844 D11 179.814853 179.823810 179.809083 179.741692 179.712560 D12 -0.328110 -0.315280 -0.297939 -0.307467 -0.320488 D13 0.322952 0.311388 0.343153 0.473418 0.537680 D14 -179.103193 -179.133080 -179.068201 -178.807311 -178.714836 D15 -179.526819 -179.542453 -179.544424 -179.474990 -179.427645 D16 1.047036 1.013079 1.044222 1.244282 1.319839 D17 -174.574639 -174.851349 -174.369377 -172.217576 -171.217705 D18 5.769030 5.522621 5.932432 7.791700 8.525300 D19 5.273760 5.001184 5.517205 7.730372 8.747312 D20 -174.382571 -174.624846 -174.180986 -172.260352 -171.509683 D21 -0.080232 -0.084828 -0.101662 -0.146496 -0.171425 D22 -179.865162 -179.870359 -179.861774 -179.837350 -179.840462 D23 179.349770 179.363336 179.313421 179.138427 179.085490 D24 -0.435160 -0.422195 -0.446691 -0.552427 -0.583547 D25 -0.130591 -0.120263 -0.124043 -0.161093 -0.176667 D26 -179.929677 -179.923759 -179.908141 -179.875921 -179.867592 D27 179.653462 179.664406 179.635108 179.528522 179.491027 D28 -0.145625 -0.139089 -0.148989 -0.186306 -0.199898 D29 173.976963 174.359828 174.978327 175.783779 176.636037 D30 4.985955 4.931084 4.766316 4.459187 3.848537 D31 -6.375702 -6.024048 -5.331540 -4.225746 -3.100054 D32 -175.366710 -175.452791 -175.543551 -175.550338 -175.887554 D33 -126.000052 -122.400089 -118.800063 -115.200085 -111.600069 D34 43.258137 47.242233 51.570083 56.268953 61.348886 D35 43.294629 47.313884 51.670200 56.346726 61.372038 D36 -147.447181 -143.043794 -137.959654 -132.184236 -125.679007 D37 173.950562 174.320514 174.906694 175.670593 176.550960 D38 -6.273640 -5.902713 -5.259557 -4.293357 -3.208060 D39 4.995730 4.964958 4.798302 4.428486 3.789672 D40 -175.228472 -175.258269 -175.367949 -175.535464 -175.969348 D41 6.298868 6.460870 6.866204 7.872923 8.104657 D42 -173.531325 -173.399341 -173.036752 -172.046027 -171.803771 D43 -173.482639 -173.321659 -172.971874 -172.162185 -172.130038 D44 6.687168 6.818130 7.125170 7.918864 7.961534 D45 -179.424882 -179.436531 -179.450205 -179.413079 -179.392425 D46 1.202160 1.210821 1.228334 1.313493 1.308103 D47 0.406851 0.424944 0.453637 0.506613 0.516808 D48 -178.966107 -178.927704 -178.867824 -178.766815 -178.782664 D49 179.382018 179.400133 179.419609 179.383793 179.371740 D50 -0.382305 -0.371188 -0.344832 -0.325435 -0.316865 D51 -0.457824 -0.467982 -0.488789 -0.539650 -0.541755 D52 179.777853 179.760697 179.746770 179.751123 179.769640 D53 -0.104217 -0.121279 -0.143176 -0.164212 -0.171549 D54 -179.858237 -179.860264 -179.855035 -179.836500 -179.842941 D55 179.272733 179.235461 179.182516 179.113512 179.131929 D56 -0.481287 -0.503524 -0.529343 -0.558776 -0.539463 D57 -0.161782 -0.154202 -0.147836 -0.162445 -0.166209 D58 -179.916854 -179.904111 -179.886792 -179.871490 -179.870173 D59 179.591233 179.583718 179.562835 179.508500 179.503856 D60 -0.163839 -0.166191 -0.176121 -0.200544 -0.200108 D61 0.112517 0.112850 0.114374 0.131202 0.142998 D62 -179.797343 -179.794994 -179.791378 -179.778267 -179.777174 D63 179.867334 179.862505 179.853074 179.839956 179.846649 D64 -0.042525 -0.045339 -0.052679 -0.069514 -0.073522 D65 0.204083 0.205203 0.211228 0.227805 0.218853 D66 179.966781 179.974966 179.974092 179.935100 179.905391 D67 -179.885658 -179.886546 -179.882603 -179.862330 -179.860630 D68 -0.122961 -0.116783 -0.119740 -0.155036 -0.174092 71 72 73 74 75 Eigenvalues -- -618.102288 -618.101801 -618.101516 -618.101438 -618.101563 R1 1.393976 1.394045 1.394106 1.394147 1.394163 R2 1.395105 1.395023 1.394947 1.394893 1.394874 R3 1.086890 1.086891 1.086889 1.086888 1.086887 R4 1.406261 1.406117 1.406003 1.405932 1.405901 R5 1.087742 1.087744 1.087747 1.087749 1.087747 R6 1.407869 1.407732 1.407643 1.407600 1.407589 R7 1.470110 1.470709 1.471162 1.471439 1.471523 R8 1.391607 1.391619 1.391616 1.391606 1.391596 R9 1.086250 1.086258 1.086260 1.086260 1.086263 R10 1.398284 1.398291 1.398303 1.398312 1.398317 R11 1.087003 1.087000 1.086998 1.086998 1.086998 R12 1.086595 1.086597 1.086600 1.086602 1.086604 R13 1.344404 1.343646 1.343102 1.342816 1.342801 R14 1.090552 1.090475 1.090378 1.090273 1.090177 R15 1.480585 1.482718 1.483965 1.484245 1.483575 R16 1.090949 1.091167 1.091401 1.091622 1.091831 R17 1.344430 1.343668 1.343104 1.342785 1.342743 R18 1.090908 1.091129 1.091384 1.091643 1.091875 R19 1.470097 1.470695 1.471159 1.471456 1.471569 R20 1.090513 1.090423 1.090336 1.090250 1.090163 R21 1.407929 1.407793 1.407698 1.407654 1.407626 R22 1.406261 1.406120 1.406015 1.405947 1.405911 R23 1.391557 1.391584 1.391596 1.391590 1.391598 R24 1.086200 1.086203 1.086203 1.086205 1.086218 R25 1.398363 1.398374 1.398384 1.398395 1.398376 R26 1.086995 1.086993 1.086993 1.086992 1.086991 R27 1.395050 1.394971 1.394905 1.394853 1.394861 R28 1.086605 1.086611 1.086615 1.086617 1.086618 R29 1.393973 1.394033 1.394083 1.394123 1.394141 R30 1.086887 1.086885 1.086884 1.086886 1.086890 R31 1.087735 1.087738 1.087742 1.087745 1.087747 A1 120.074532 120.069709 120.065043 120.061912 120.060387 A2 119.740980 119.742156 119.743102 119.743452 119.744658 A3 120.184419 120.188092 120.191835 120.194631 120.194955 A4 121.298126 121.306456 121.315911 121.323810 121.325927 A5 119.681771 119.674545 119.667578 119.662204 119.662030 A6 119.019502 119.018540 119.016245 119.013891 119.012039 A7 117.850263 117.846308 117.840220 117.833806 117.832485 A8 118.769320 118.732599 118.694384 118.663350 118.648262 A9 123.380413 123.421093 123.465389 123.502823 123.519226 A10 120.913921 120.917987 120.921914 120.925523 120.926917 A11 119.853946 119.873009 119.895020 119.913847 119.920103 A12 119.228568 119.206451 119.181670 119.160207 119.152980 A13 120.455473 120.455243 120.456359 120.457751 120.457124 A14 119.563907 119.565057 119.563676 119.561158 119.562411 A15 119.979861 119.979116 119.979627 119.980980 119.980464 A16 119.405205 119.402399 119.399468 119.396853 119.397159 A17 120.347656 120.350860 120.354412 120.356970 120.357075 A18 120.246481 120.246259 120.245852 120.246093 120.245765 A19 127.364563 127.439582 127.525604 127.596663 127.631322 A20 114.778925 114.747800 114.722733 114.714229 114.730689 A21 117.855154 117.810556 117.749228 117.686773 117.636198 A22 123.737222 123.786332 123.843804 123.915415 124.001982 A23 119.466322 119.589792 119.703286 119.776321 119.794994 A24 116.590324 116.547248 116.445399 116.296710 116.118146 A25 123.705954 123.744933 123.817952 123.922250 124.047339 A26 116.596695 116.561942 116.447680 116.270008 116.079612 A27 119.493877 119.619020 119.727528 119.795705 119.786898 A28 127.408287 127.487251 127.567030 127.631848 127.621676 A29 117.820592 117.771522 117.716724 117.667975 117.646002 A30 114.770105 114.739648 114.714206 114.698389 114.731484 A31 123.392034 123.433265 123.474923 123.511041 123.502627 A32 118.748540 118.705948 118.666591 118.635322 118.641400 A33 117.859379 117.860770 117.858481 117.853631 117.855940 A34 120.907552 120.907416 120.908696 120.911021 120.912146 A35 119.839855 119.853918 119.871646 119.888965 119.886385 A36 119.249684 119.236721 119.218703 119.199907 119.201140 A37 120.450161 120.448983 120.449338 120.450805 120.448574 A38 119.573443 119.575402 119.576142 119.575491 119.577298 A39 119.975725 119.975149 119.974280 119.973673 119.974062 A40 119.417440 119.418437 119.417793 119.415886 119.416597 A41 120.235977 120.234722 120.234056 120.234395 120.234888 A42 120.346016 120.346441 120.347940 120.349691 120.348455 A43 120.067419 120.060552 120.054979 120.051390 120.051907 A44 120.181186 120.184466 120.187995 120.190925 120.190106 A45 119.751358 119.754959 119.757016 119.757685 119.757973 A46 121.296003 121.302354 121.309884 121.317140 121.314613 A47 119.014970 119.014543 119.012678 119.010793 119.013185 A48 119.688393 119.682675 119.677206 119.672008 119.672195 D1 0.230573 0.193982 0.141674 0.078134 0.005534 D2 179.945527 179.945008 179.951839 179.964687 179.981387 D3 -179.864575 -179.881221 -179.909228 -179.947283 -179.994376 D4 -0.149622 -0.130195 -0.099063 -0.060730 -0.018523 D5 0.140724 0.125884 0.097145 0.055243 0.001249 D6 179.846506 179.873901 179.908958 179.949460 179.995670 D7 -179.763703 -179.798575 -179.851723 -179.919225 -179.998842 D8 -0.057921 -0.050558 -0.039910 -0.025007 -0.004421 D9 -0.559285 -0.485720 -0.364914 -0.204963 -0.010844 D10 179.418111 179.516119 179.663539 179.845975 -179.952653 D11 179.723914 179.761657 179.823711 179.907765 -179.986851 D12 -0.298689 -0.236504 -0.147836 -0.041297 0.071341 D13 0.531161 0.470201 0.358848 0.203784 0.009662 D14 -178.776601 -178.943965 -179.207874 -179.557497 -179.984503 D15 -179.445112 -179.531730 -179.671070 -179.849818 179.948408 D16 1.247127 1.054103 0.762207 0.388901 -0.045758 D17 -171.430609 -172.526920 -174.281383 -176.557810 -179.283891 D18 8.132806 6.934739 5.133144 2.868509 0.213331 D19 8.545457 7.475028 5.748776 3.496210 0.777833 D20 -171.891128 -173.063313 -174.836697 -177.077471 -179.724944 D21 -0.177023 -0.165390 -0.131449 -0.076875 -0.003220 D22 -179.860063 -179.887107 -179.919714 -179.956186 -179.996099 D23 179.135008 179.252626 179.438319 179.686179 179.990989 D24 -0.548032 -0.469091 -0.349945 -0.193132 -0.001889 D25 -0.167000 -0.139841 -0.102063 -0.055786 -0.002384 D26 -179.873086 -179.888128 -179.914085 -179.950124 -179.996812 D27 179.514721 179.580723 179.685320 179.823017 179.990464 D28 -0.191365 -0.167563 -0.126702 -0.071320 -0.003963 D29 177.600480 178.672915 179.760670 -179.188663 -178.265026 D30 3.001334 1.969600 0.794254 -0.472368 -1.749017 D31 -1.951182 -0.774340 0.361590 1.399857 2.250450 D32 -176.550328 -177.477655 -178.604826 -179.883848 178.766459 D33 -108.000021 -104.399988 -100.800020 -97.199985 -93.599942 D34 66.777496 72.449682 78.243395 84.068340 89.792862 D35 66.741976 72.395494 78.197285 84.042845 89.767198 D36 -118.480507 -110.754836 -102.759300 -94.688829 -86.839998 D37 177.573968 178.661742 179.727527 -179.290366 -178.448250 D38 -2.038045 -0.854388 0.277768 1.224848 1.904249 D39 2.939495 1.903201 0.713800 -0.600960 -1.959671 D40 -176.672518 -177.612929 -178.735959 179.914254 178.392827 D41 7.567061 6.435963 4.811854 2.050864 -1.951775 D42 -172.352260 -173.514888 -175.163959 -177.919524 178.116566 D43 -172.810849 -174.035437 -175.724366 -178.451382 177.704439 D44 7.269830 6.013712 4.299821 1.578229 -2.227221 D45 -179.433003 -179.531139 -179.659293 -179.844265 179.907425 D46 1.192194 0.980176 0.698995 0.275881 -0.303034 D47 0.486989 0.420100 0.316702 0.126340 -0.160414 D48 -178.887814 -179.068584 -179.325010 -179.753514 179.629127 D49 179.422381 179.529109 179.663574 179.853310 -179.894182 D50 -0.287062 -0.231971 -0.160418 -0.057900 0.076618 D51 -0.501427 -0.424497 -0.313606 -0.118765 0.170273 D52 179.789130 179.814423 179.862402 179.970025 -179.858927 D53 -0.168602 -0.152890 -0.120829 -0.051613 0.057169 D54 -179.870722 -179.904389 -179.942543 -179.986786 179.963821 D55 179.209841 179.338908 179.523190 179.829057 -179.733794 D56 -0.492279 -0.412592 -0.298524 -0.106116 0.172858 D57 -0.151713 -0.124020 -0.088756 -0.034864 0.041766 D58 -179.878927 -179.894653 -179.922372 -179.973384 179.953667 D59 179.549208 179.626486 179.732247 179.900051 -179.864515 D60 -0.178005 -0.144147 -0.101368 -0.038470 0.047386 D61 0.138844 0.120918 0.092775 0.042726 -0.032546 D62 -179.790978 -179.823679 -179.871445 -179.953868 179.924324 D63 179.865752 179.891290 179.926197 179.981174 -179.944345 D64 -0.064071 -0.053308 -0.038023 -0.015420 0.012525 D65 0.194952 0.159444 0.112908 0.035756 -0.076022 D66 179.902468 179.918953 179.935748 179.946389 179.953367 D67 -179.874922 -179.895719 -179.922717 -179.967635 179.966921 D68 -0.167407 -0.136210 -0.099877 -0.057003 -0.003690 76 77 78 79 80 Eigenvalues -- -618.101870 -618.102324 -618.102889 -618.103533 -618.104232 R1 1.394149 1.394113 1.394070 1.394020 1.393968 R2 1.394896 1.394944 1.394999 1.395062 1.395132 R3 1.086888 1.086890 1.086892 1.086893 1.086895 R4 1.405911 1.405953 1.406020 1.406106 1.406205 R5 1.087746 1.087745 1.087743 1.087742 1.087740 R6 1.407586 1.407600 1.407637 1.407699 1.407780 R7 1.471425 1.471198 1.470895 1.470529 1.470114 R8 1.391610 1.391635 1.391655 1.391666 1.391668 R9 1.086271 1.086285 1.086301 1.086316 1.086329 R10 1.398309 1.398292 1.398274 1.398258 1.398247 R11 1.086998 1.086998 1.086997 1.086997 1.086998 R12 1.086606 1.086606 1.086605 1.086604 1.086603 R13 1.343021 1.343397 1.343879 1.344449 1.345087 R14 1.090102 1.090047 1.090002 1.089964 1.089933 R15 1.482197 1.480417 1.478418 1.476292 1.474110 R16 1.092011 1.092122 1.092156 1.092121 1.092025 R17 1.342970 1.343372 1.343885 1.344475 1.345123 R18 1.092031 1.092105 1.092110 1.092057 1.091952 R19 1.471488 1.471263 1.470938 1.470549 1.470113 R20 1.090081 1.090013 1.089956 1.089909 1.089877 R21 1.407614 1.407633 1.407677 1.407741 1.407824 R22 1.405917 1.405963 1.406037 1.406129 1.406232 R23 1.391626 1.391647 1.391660 1.391662 1.391655 R24 1.086234 1.086248 1.086260 1.086270 1.086277 R25 1.398352 1.398342 1.398340 1.398339 1.398338 R26 1.086992 1.086993 1.086994 1.086996 1.086997 R27 1.394900 1.394939 1.394980 1.395026 1.395080 R28 1.086619 1.086619 1.086618 1.086616 1.086613 R29 1.394128 1.394093 1.394047 1.393995 1.393941 R30 1.086892 1.086892 1.086892 1.086892 1.086892 R31 1.087747 1.087745 1.087742 1.087740 1.087737 A1 120.060965 120.063263 120.066157 120.069508 120.073004 A2 119.745288 119.745349 119.744631 119.744383 119.744454 A3 120.193741 120.191367 120.189175 120.186058 120.182479 A4 121.321474 121.314790 121.308293 121.301506 121.293808 A5 119.665353 119.670071 119.675064 119.680784 119.687461 A6 119.013136 119.015012 119.016426 119.017397 119.018311 A7 117.837309 117.843113 117.847607 117.851388 117.855465 A8 118.655741 118.676053 118.699670 118.728380 118.761375 A9 123.506940 123.480831 123.452723 123.420231 123.383159 A10 120.925453 120.923353 120.921452 120.919959 120.918528 A11 119.910073 119.894013 119.878836 119.862156 119.843340 A12 119.164018 119.181331 119.197585 119.214960 119.234403 A13 120.454375 120.451505 120.449275 120.446887 120.443955 A14 119.565087 119.567344 119.568987 119.570935 119.573796 A15 119.980431 119.980829 119.981200 119.981427 119.981284 A16 119.400088 119.403023 119.405680 119.408638 119.412523 A17 120.354925 120.352145 120.349376 120.346203 120.342531 A18 120.244901 120.244579 120.244523 120.244576 120.244201 A19 127.616525 127.573329 127.523721 127.467165 127.407952 A20 114.776972 114.835940 114.893213 114.951017 115.011523 A21 117.605426 117.590009 117.582640 117.581669 117.580522 A22 124.094456 124.181924 124.252306 124.304629 124.335463 A23 119.764075 119.708067 119.648108 119.585561 119.526049 A24 115.946648 115.808928 115.712556 115.659350 115.646316 A25 124.145852 124.205407 124.236920 124.254664 124.269578 A26 115.925693 115.814374 115.742507 115.702084 115.688173 A27 119.734285 119.677357 119.625915 119.580006 119.535324 A28 127.577682 127.540264 127.508283 127.477558 127.440493 A29 117.628449 117.605439 117.580076 117.557783 117.543351 A30 114.793201 114.853773 114.911334 114.964564 115.016156 A31 123.474324 123.452026 123.433860 123.416736 123.395892 A32 118.663205 118.680523 118.696032 118.712545 118.734178 A33 117.862447 117.867446 117.870107 117.870706 117.869901 A34 120.911065 120.909137 120.907306 120.906334 120.906333 A35 119.872752 119.859466 119.848140 119.837743 119.826752 A36 119.215080 119.229621 119.242231 119.253126 119.263656 A37 120.444762 120.442075 120.440719 120.440039 120.439516 A38 119.579584 119.581496 119.582657 119.583243 119.583533 A39 119.975413 119.976021 119.976064 119.976014 119.976101 A40 119.419316 119.422267 119.424553 119.426110 119.427209 A41 120.234834 120.234007 120.232984 120.232639 120.233023 A42 120.345639 120.343384 120.342016 120.340710 120.339134 A43 120.054249 120.056321 120.058336 120.060789 120.063936 A44 120.187742 120.185160 120.183337 120.181336 120.179044 A45 119.757976 119.758477 119.758284 119.757832 119.756978 A46 121.307359 121.301452 121.297283 121.293986 121.290733 A47 119.016574 119.017470 119.016698 119.015183 119.013453 A48 119.676002 119.680932 119.685780 119.690489 119.695361 D1 -0.073991 -0.124025 -0.155924 -0.181647 -0.205290 D2 179.996772 -179.992906 -179.984690 -179.976057 -179.967052 D3 179.956388 179.929339 179.913979 179.900467 179.885740 D4 0.027151 0.060458 0.085213 0.106057 0.123978 D5 -0.056007 -0.093126 -0.118188 -0.138797 -0.157472 D6 -179.949390 -179.910505 -179.882900 -179.861655 -179.844144 D7 179.913476 179.853269 179.811596 179.778724 179.751096 D8 0.020093 0.035891 0.046884 0.055866 0.064424 D9 0.200930 0.337305 0.427440 0.500647 0.567208 D10 -179.762821 -179.644435 -179.566275 -179.500776 -179.439981 D11 -179.869382 -179.792975 -179.742691 -179.703609 -179.669470 D12 0.166867 0.225286 0.263594 0.294968 0.323341 D13 -0.203145 -0.342297 -0.436093 -0.512396 -0.581329 D14 179.549282 179.239100 179.029118 178.860495 178.710781 D15 179.758706 179.638495 179.557299 179.489099 179.426218 D16 -0.488867 -0.780108 -0.977490 -1.138010 -1.281672 D17 177.695173 175.629283 174.164333 172.933013 171.810237 D18 -2.694903 -4.689799 -6.080643 -7.211616 -8.209899 D19 -2.266384 -4.351358 -5.829006 -7.068495 -8.197376 D20 177.343539 175.329560 173.926018 172.786876 171.782489 D21 0.079518 0.135841 0.175541 0.207826 0.236522 D22 179.960017 179.929347 179.908623 179.892534 179.879166 D23 -179.674729 -179.448497 -179.293261 -179.169066 -179.059838 D24 0.205770 0.345009 0.439821 0.515642 0.582805 D25 0.053198 0.087153 0.108320 0.125654 0.141804 D26 179.946701 179.904731 179.873283 179.848799 179.828790 D27 -179.826804 -179.705499 -179.623660 -179.557759 -179.499382 D28 0.066698 0.112080 0.141303 0.165387 0.187604 D29 -177.636303 -177.279474 -177.123973 -177.105323 -177.188130 D30 -2.920417 -3.853637 -4.581406 -5.152347 -5.598904 D31 2.763364 3.047251 3.126739 3.042621 2.832457 D32 177.479250 176.473089 175.669306 174.995597 174.421683 D33 -89.999918 -86.399910 -82.799927 -79.199932 -75.599941 D34 95.094128 99.962606 104.463570 108.670330 112.634789 D35 95.100798 99.941873 104.392030 108.561732 112.516320 D36 -79.805156 -73.695612 -68.344473 -63.568006 -59.248949 D37 -177.787393 -177.331540 -177.063781 -176.955759 -176.987492 D38 2.527053 2.947016 3.149204 3.162778 3.012517 D39 -3.063964 -3.924873 -4.591847 -5.112029 -5.518867 D40 177.250481 176.353683 175.621138 175.006508 174.481141 D41 -4.035601 -5.312790 -6.234858 -7.005900 -7.727934 D42 176.022355 174.713652 173.755453 172.952579 172.208226 D43 175.657523 174.415170 173.556994 172.878181 172.272058 D44 -4.284521 -5.558388 -6.452695 -7.163341 -7.791782 D45 179.747469 179.628592 179.534021 179.456385 179.392226 D46 -0.637666 -0.859898 -1.024686 -1.156610 -1.269327 D47 -0.310053 -0.397649 -0.456366 -0.502421 -0.544450 D48 179.304811 179.113861 178.984927 178.884584 178.793996 D49 -179.738519 -179.626277 -179.539559 -179.470019 -179.413504 D50 0.168629 0.234779 0.281919 0.316321 0.340867 D51 0.316163 0.398679 0.451295 0.490777 0.526204 D52 -179.776688 -179.740265 -179.727227 -179.722884 -179.719425 D53 0.117109 0.154238 0.180751 0.202774 0.223362 D54 179.938732 179.921788 179.908603 179.897543 179.887801 D55 -179.500253 -179.360307 -179.263881 -179.187767 -179.118759 D56 0.321370 0.407243 0.463971 0.507003 0.545679 D57 0.080246 0.101523 0.115200 0.125248 0.134036 D58 179.913743 179.889437 179.872758 179.858496 179.845308 D59 -179.740670 -179.665109 -179.611581 -179.568322 -179.529084 D60 0.092827 0.122805 0.145977 0.164926 0.182188 D61 -0.075179 -0.101731 -0.121604 -0.138279 -0.153704 D62 179.859067 179.823937 179.802132 179.786155 179.771517 D63 -179.908488 -179.889408 -179.878893 -179.871232 -179.864664 D64 0.025758 0.036260 0.044843 0.053202 0.060556 D65 -0.127668 -0.154178 -0.168178 -0.176813 -0.183988 D66 179.965787 179.985675 -179.988481 -179.961732 -179.936710 D67 179.937803 179.919836 179.907760 179.898431 179.890474 D68 0.031257 0.059688 0.087458 0.113513 0.137753 81 82 83 84 85 Eigenvalues -- -618.104965 -618.105711 -618.106454 -618.107178 -618.107869 R1 1.393915 1.393859 1.393802 1.393735 1.393667 R2 1.395201 1.395269 1.395328 1.395378 1.395409 R3 1.086896 1.086896 1.086896 1.086896 1.086897 R4 1.406313 1.406434 1.406563 1.406708 1.406857 R5 1.087738 1.087736 1.087733 1.087730 1.087726 R6 1.407876 1.407987 1.408111 1.408244 1.408383 R7 1.469669 1.469192 1.468701 1.468186 1.467668 R8 1.391662 1.391646 1.391620 1.391590 1.391549 R9 1.086338 1.086342 1.086340 1.086333 1.086322 R10 1.398238 1.398238 1.398249 1.398274 1.398311 R11 1.086998 1.086998 1.086998 1.086997 1.086995 R12 1.086603 1.086603 1.086604 1.086605 1.086605 R13 1.345756 1.346450 1.347149 1.347848 1.348501 R14 1.089910 1.089891 1.089871 1.089849 1.089824 R15 1.471958 1.469847 1.467824 1.465908 1.464152 R16 1.091883 1.091707 1.091509 1.091295 1.091080 R17 1.345792 1.346482 1.347177 1.347866 1.348534 R18 1.091812 1.091643 1.091455 1.091256 1.091051 R19 1.469657 1.469182 1.468690 1.468196 1.467705 R20 1.089857 1.089848 1.089844 1.089841 1.089835 R21 1.407916 1.408019 1.408134 1.408260 1.408399 R22 1.406343 1.406459 1.406582 1.406708 1.406846 R23 1.391645 1.391628 1.391603 1.391568 1.391523 R24 1.086282 1.086282 1.086276 1.086261 1.086240 R25 1.398333 1.398324 1.398315 1.398305 1.398308 R26 1.086997 1.086998 1.086997 1.086995 1.086994 R27 1.395140 1.395209 1.395280 1.395349 1.395410 R28 1.086610 1.086607 1.086605 1.086604 1.086603 R29 1.393887 1.393834 1.393781 1.393734 1.393685 R30 1.086892 1.086892 1.086892 1.086891 1.086893 R31 1.087733 1.087729 1.087725 1.087721 1.087718 A1 120.076537 120.079502 120.081567 120.082309 120.082114 A2 119.744740 119.745833 119.747788 119.750424 119.752712 A3 120.178653 120.174592 120.170576 120.167209 120.165131 A4 121.286282 121.279640 121.274375 121.272429 121.273510 A5 119.694106 119.701001 119.707721 119.714045 119.718355 A6 119.019095 119.018752 119.017223 119.012783 119.007359 A7 117.858816 117.861074 117.862229 117.860744 117.856523 A8 118.795894 118.829104 118.856137 118.874137 118.878814 A9 123.345290 123.309820 123.281632 123.265117 123.264663 A10 120.917619 120.916952 120.916237 120.915353 120.914700 A11 119.824782 119.806332 119.788934 119.774654 119.764752 A12 119.253168 119.271676 119.289323 119.304186 119.314719 A13 120.440820 120.437766 120.435099 120.433913 120.434174 A14 119.576880 119.580376 119.584303 119.587776 119.589865 A15 119.981147 119.980540 119.979147 119.976759 119.974363 A16 119.416679 119.421338 119.426377 119.430864 119.434505 A17 120.338832 120.335172 120.331680 120.329280 120.327870 A18 120.243605 120.242490 120.240860 120.238724 120.236497 A19 127.353221 127.304912 127.266921 127.243213 127.238071 A20 115.072493 115.129084 115.173960 115.202349 115.212496 A21 117.574206 117.565575 117.558011 117.552219 117.545842 A22 124.349453 124.353940 124.359925 124.375715 124.398130 A23 119.482946 119.447195 119.419022 119.394439 119.379808 A24 115.653524 115.682852 115.720207 115.758932 115.788953 A25 124.280866 124.293243 124.309653 124.336466 124.391754 A26 115.689715 115.710554 115.740133 115.774752 115.781191 A27 119.500356 119.466793 119.438796 119.411164 119.393866 A28 127.398409 127.351387 127.306615 127.270659 127.247009 A29 117.534877 117.532154 117.530986 117.533900 117.541249 A30 115.066591 115.115919 115.161129 115.193168 115.208297 A31 123.370796 123.340716 123.309542 123.282790 123.264556 A32 118.760322 118.791683 118.824916 118.855290 118.879821 A33 117.868841 117.867561 117.865512 117.861907 117.855620 A34 120.906875 120.908221 120.910252 120.913237 120.917214 A35 119.814439 119.800483 119.786108 119.773736 119.764991 A36 119.274931 119.287013 119.298845 119.307819 119.312345 A37 120.438663 120.437192 120.435492 120.433906 120.432848 A38 119.584374 119.585417 119.587067 119.588947 119.590325 A39 119.975954 119.976211 119.976097 119.975658 119.975238 A40 119.428486 119.430045 119.431868 119.433613 119.434991 A41 120.233286 120.234053 120.234776 120.236081 120.237210 A42 120.337493 120.335058 120.332407 120.329271 120.326715 A43 120.067450 120.071464 120.075522 120.079313 120.082488 A44 120.176449 120.173270 120.169807 120.166240 120.163438 A45 119.756059 119.755224 119.754627 119.754403 119.754033 A46 121.286947 121.282381 121.277824 121.274147 121.272757 A47 119.011831 119.010842 119.009571 119.008451 119.006210 A48 119.700651 119.706089 119.711816 119.716557 119.720183 D1 -0.223178 -0.236422 -0.243248 -0.242302 -0.231493 D2 -179.958795 -179.950292 -179.939982 -179.925804 -179.907799 D3 179.873104 179.861527 179.852164 179.844966 179.843454 D4 0.137487 0.147657 0.155429 0.161464 0.167148 D5 -0.172608 -0.186180 -0.198201 -0.209563 -0.218442 D6 -179.831358 -179.823360 -179.820608 -179.823505 -179.832993 D7 179.730690 179.715447 179.705980 179.702802 179.706299 D8 0.071939 0.078267 0.083574 0.088861 0.091749 D9 0.619417 0.662292 0.693037 0.710712 0.710412 D10 -179.392153 -179.352484 -179.321830 -179.299539 -179.289174 D11 -179.643220 -179.621927 -179.608180 -179.603615 -179.611029 D12 0.345210 0.363296 0.376954 0.386134 0.389385 D13 -0.636243 -0.683113 -0.719798 -0.746206 -0.758426 D14 178.592219 178.494247 178.420550 178.371072 178.357301 D15 179.375894 179.332378 179.295777 179.264529 179.241140 D16 -1.395643 -1.490263 -1.563875 -1.618192 -1.643132 D17 170.908842 170.179062 169.648959 169.327045 169.273375 D18 -8.984377 -9.574860 -9.955670 -10.113554 -10.014997 D19 -9.103403 -9.836571 -10.366763 -10.683794 -10.726187 D20 171.003378 170.409508 170.028609 169.875607 169.985441 D21 0.260044 0.281459 0.300310 0.316964 0.331295 D22 179.869486 179.863623 179.862024 179.863678 179.871291 D23 -178.972768 -178.900240 -178.844275 -178.804412 -178.788360 D24 0.636674 0.681924 0.717438 0.742302 0.751636 D25 0.154134 0.163648 0.169712 0.172367 0.168815 D26 179.813215 179.801172 179.792469 179.786665 179.783724 D27 -179.453728 -179.416842 -179.390269 -179.372583 -179.369411 D28 0.205353 0.220681 0.232487 0.241715 0.245498 D29 -177.346876 -177.574547 -177.850075 -178.155767 -178.476351 D30 -5.941340 -6.182818 -6.328703 -6.375644 -6.358953 D31 2.544010 2.174137 1.746312 1.273336 0.797499 D32 173.949547 173.565866 173.267685 173.053459 172.914896 D33 -71.999928 -68.399934 -64.799942 -61.200022 -57.600031 D34 116.414640 120.020166 123.478957 126.804388 130.026648 D35 116.297560 119.915888 123.395581 126.750046 130.027014 D36 -55.287872 -51.664012 -48.325520 -45.245544 -42.346307 D37 -177.125366 -177.362913 -177.675647 -178.048589 -178.454253 D38 2.740297 2.355171 1.892245 1.373612 0.834428 D39 -5.840007 -6.078839 -6.240808 -6.324938 -6.338092 D40 174.025656 173.639245 173.327084 173.097263 172.950589 D41 -8.453915 -9.178024 -9.820654 -10.292112 -10.500960 D42 171.471071 170.747636 170.115300 169.663387 169.476545 D43 171.677592 171.098070 170.602691 170.274103 170.196138 D44 -8.397422 -8.976270 -9.461355 -9.770398 -9.826356 D45 179.338888 179.296984 179.267092 179.251590 179.250868 D46 -1.371143 -1.461266 -1.535152 -1.584323 -1.604178 D47 -0.586724 -0.629319 -0.669438 -0.704323 -0.726853 D48 178.703245 178.612431 178.528318 178.459763 178.418101 D49 -179.366625 -179.329917 -179.305217 -179.296510 -179.305637 D50 0.357516 0.367282 0.370493 0.368104 0.357730 D51 0.562510 0.599831 0.634239 0.661410 0.673089 D52 -179.713350 -179.702970 -179.690051 -179.673976 -179.663544 D53 0.243756 0.264063 0.284079 0.304190 0.322268 D54 179.878192 179.868914 179.862204 179.860222 179.863499 D55 -179.049992 -178.981529 -178.917534 -178.863740 -178.826506 D56 0.584444 0.623323 0.660591 0.692292 0.714725 D57 0.142832 0.151439 0.158506 0.161979 0.159906 D58 179.831903 179.818293 179.805220 179.793232 179.782416 D59 -179.490172 -179.451867 -179.417977 -179.392334 -179.379558 D60 0.198899 0.214987 0.228737 0.238919 0.242952 D61 -0.168506 -0.182427 -0.195228 -0.206401 -0.215103 D62 179.756739 179.742175 179.728354 179.716791 179.710678 D63 -179.857246 -179.848938 -179.841590 -179.837304 -179.837269 D64 0.067999 0.075665 0.081992 0.085888 0.088512 D65 -0.192252 -0.201836 -0.210281 -0.214848 -0.211151 D66 -179.914521 -179.896961 -179.883748 -179.877122 -179.872150 D67 179.882187 179.873245 179.865818 179.861642 179.862763 D68 0.159918 0.178120 0.192352 0.199369 0.201765 86 87 88 89 90 Eigenvalues -- -618.108515 -618.109106 -618.109634 -618.110091 -618.110472 R1 1.393599 1.393529 1.393467 1.393410 1.393358 R2 1.395416 1.395423 1.395445 1.395478 1.395513 R3 1.086895 1.086894 1.086893 1.086890 1.086889 R4 1.407012 1.407171 1.407322 1.407467 1.407612 R5 1.087722 1.087720 1.087720 1.087722 1.087724 R6 1.408539 1.408693 1.408839 1.408978 1.409117 R7 1.467141 1.466616 1.466118 1.465643 1.465200 R8 1.391494 1.391429 1.391375 1.391324 1.391270 R9 1.086301 1.086282 1.086257 1.086224 1.086190 R10 1.398364 1.398412 1.398435 1.398440 1.398445 R11 1.086995 1.086994 1.086994 1.086995 1.086995 R12 1.086603 1.086598 1.086592 1.086586 1.086579 R13 1.349141 1.349749 1.350320 1.350847 1.351323 R14 1.089812 1.089814 1.089827 1.089839 1.089840 R15 1.462542 1.461084 1.459793 1.458668 1.457701 R16 1.090852 1.090634 1.090417 1.090209 1.090015 R17 1.349178 1.349788 1.350353 1.350875 1.351341 R18 1.090840 1.090633 1.090423 1.090217 1.090023 R19 1.467192 1.466683 1.466179 1.465693 1.465246 R20 1.089827 1.089819 1.089812 1.089806 1.089799 R21 1.408556 1.408707 1.408849 1.408979 1.409104 R22 1.406996 1.407151 1.407312 1.407475 1.407629 R23 1.391453 1.391387 1.391325 1.391266 1.391218 R24 1.086209 1.086178 1.086149 1.086127 1.086108 R25 1.398321 1.398349 1.398384 1.398419 1.398448 R26 1.086992 1.086992 1.086993 1.086994 1.086995 R27 1.395452 1.395474 1.395482 1.395485 1.395499 R28 1.086601 1.086599 1.086595 1.086589 1.086583 R29 1.393633 1.393575 1.393514 1.393448 1.393385 R30 1.086894 1.086895 1.086895 1.086892 1.086890 R31 1.087718 1.087718 1.087722 1.087725 1.087726 A1 120.080558 120.080308 120.081841 120.084164 120.087100 A2 119.755243 119.756436 119.755164 119.752348 119.750044 A3 120.164174 120.163242 120.162985 120.163479 120.162848 A4 121.280915 121.290273 121.298922 121.306585 121.312726 A5 119.719258 119.717303 119.713841 119.709995 119.706737 A6 118.999061 118.991681 118.986513 118.982716 118.979855 A7 117.846155 117.831718 117.815980 117.800219 117.785249 A8 118.865291 118.853564 118.850871 118.854534 118.858550 A9 123.288551 123.314713 123.333148 123.345242 123.356170 A10 120.914717 120.917331 120.921762 120.927157 120.933145 A11 119.763788 119.766928 119.772211 119.778264 119.783167 A12 119.315943 119.310548 119.301046 119.289654 119.278743 A13 120.438284 120.443601 120.449067 120.454101 120.458158 A14 119.589499 119.587555 119.583058 119.577289 119.572890 A15 119.970633 119.967288 119.966311 119.967014 119.967319 A16 119.435077 119.432704 119.428516 119.423922 119.419759 A17 120.328659 120.331246 120.333579 120.335458 120.336625 A18 120.235187 120.235029 120.236916 120.239643 120.242640 A19 127.261248 127.280236 127.282729 127.275422 127.262089 A20 115.194726 115.170149 115.142412 115.110274 115.070361 A21 117.538872 117.542782 117.566127 117.603521 117.654519 A22 124.443787 124.515153 124.627899 124.772363 124.950610 A23 119.371116 119.357903 119.326114 119.284307 119.227474 A24 115.797418 115.791004 115.765138 115.717232 115.646966 A25 124.457971 124.542534 124.646159 124.780399 124.949754 A26 115.782011 115.763539 115.739251 115.696625 115.634403 A27 119.377567 119.366594 119.341462 119.301602 119.242457 A28 127.245764 127.264386 127.287317 127.299936 127.294735 A29 117.549436 117.557201 117.573048 117.602753 117.649965 A30 115.200223 115.172543 115.132089 115.087518 115.042778 A31 123.264083 123.280028 123.307843 123.335934 123.357434 A32 118.891425 118.889472 118.877781 118.865929 118.858986 A33 117.844491 117.830493 117.814364 117.798122 117.783563 A34 120.922574 120.927778 120.932621 120.936839 120.940133 A35 119.759887 119.761515 119.767714 119.774214 119.780120 A36 119.312047 119.305425 119.294692 119.284231 119.275170 A37 120.433616 120.436353 120.441120 120.446803 120.452482 A38 119.591504 119.590521 119.587414 119.583222 119.579051 A39 119.973244 119.971497 119.969883 119.968413 119.966897 A40 119.435077 119.433541 119.430360 119.426470 119.422614 A41 120.237680 120.239323 120.240697 120.241919 120.243207 A42 120.326152 120.326077 120.327933 120.330632 120.333208 A43 120.084662 120.085887 120.086680 120.087314 120.088156 A44 120.160686 120.159452 120.159908 120.161064 120.161887 A45 119.754615 119.754634 119.753396 119.751613 119.749952 A46 121.275409 121.281837 121.290850 121.300480 121.309025 A47 119.001128 118.995756 118.989528 118.983912 118.979369 A48 119.722695 119.721743 119.719036 119.715040 119.711007 D1 -0.205672 -0.180745 -0.164400 -0.156761 -0.154015 D2 -179.884156 -179.863829 -179.851592 -179.848572 -179.850479 D3 179.852119 179.862536 179.871102 179.877069 179.879289 D4 0.173635 0.179451 0.183910 0.185258 0.182825 D5 -0.226114 -0.230312 -0.230780 -0.228163 -0.225603 D6 -179.849386 -179.863723 -179.869887 -179.869488 -179.867097 D7 179.715856 179.726230 179.733572 179.737867 179.740955 D8 0.092584 0.092819 0.094465 0.096542 0.099460 D9 0.684039 0.653964 0.633220 0.623395 0.621458 D10 -179.298420 -179.321194 -179.356297 -179.398992 -179.440241 D11 -179.635212 -179.660702 -179.677363 -179.682601 -179.679921 D12 0.382329 0.364141 0.333120 0.295011 0.258380 D13 -0.749040 -0.733876 -0.724226 -0.722418 -0.726762 D14 178.387873 178.431429 178.458175 178.464470 178.458423 D15 179.232583 179.240087 179.264784 179.301054 179.337932 D16 -1.630504 -1.594608 -1.552815 -1.512058 -1.476884 D17 169.553686 169.858920 170.034555 170.116425 170.157276 D18 -9.593573 -9.159227 -8.855749 -8.650816 -8.488213 D19 -10.427760 -10.114791 -9.954347 -9.907282 -9.908074 D20 170.424981 170.867062 171.155348 171.325477 171.446437 D21 0.339513 0.344429 0.350292 0.358723 0.368586 D22 179.881411 179.890451 179.895291 179.899080 179.903459 D23 -178.801215 -178.824635 -178.835910 -178.832085 -178.820653 D24 0.740682 0.721387 0.709089 0.708273 0.714221 D25 0.159673 0.149133 0.138626 0.128052 0.119242 D26 179.783304 179.782904 179.778089 179.769727 179.761080 D27 -179.380478 -179.395163 -179.404628 -179.410513 -179.413796 D28 0.243153 0.238607 0.234834 0.231162 0.228042 D29 -178.797215 -179.162525 -179.572604 179.999298 179.580339 D30 -6.256518 -6.109066 -5.928199 -5.708307 -5.445960 D31 0.332569 -0.164736 -0.705808 -1.260338 -1.804802 D32 172.873267 172.888722 172.938597 173.032057 173.168899 D33 -53.999944 -50.400055 -46.800061 -43.200056 -39.599988 D34 133.169913 136.236562 139.266364 142.266213 145.242971 D35 133.218815 136.323151 139.351934 142.324881 145.265395 D36 -39.611328 -37.040233 -34.581641 -32.208850 -29.891646 D37 -178.883739 -179.306478 -179.694831 179.949025 179.605325 D38 0.296341 -0.235324 -0.748462 -1.251661 -1.752946 D39 -6.293932 -6.165709 -5.964321 -5.699901 -5.399066 D40 172.886148 172.905445 172.982047 173.099414 173.242663 D41 -10.388264 -10.039087 -9.654781 -9.423920 -9.378352 D42 169.620314 169.991904 170.385948 170.620205 170.670089 D43 170.415150 170.870790 171.376841 171.750936 171.949640 D44 -9.576272 -9.098219 -8.582430 -8.204938 -8.001919 D45 179.267354 179.287819 179.301718 179.304820 179.302576 D46 -1.591031 -1.554074 -1.515281 -1.490791 -1.481318 D47 -0.741139 -0.742864 -0.738605 -0.738864 -0.745378 D48 178.400475 178.415242 178.444396 178.465525 178.470728 D49 -179.337042 -179.375437 -179.404933 -179.419800 -179.423911 D50 0.343107 0.327355 0.315519 0.305289 0.293469 D51 0.671070 0.653860 0.633551 0.621875 0.621822 D52 -179.648781 -179.643348 -179.645997 -179.653036 -179.660798 D53 0.342131 0.359277 0.370959 0.380861 0.388672 D54 179.876884 179.894763 179.913185 179.926184 179.932679 D55 -178.803277 -178.802618 -178.815854 -178.827372 -178.831338 D56 0.731476 0.732868 0.726372 0.717950 0.712669 D57 0.151230 0.137675 0.126028 0.118540 0.116357 D58 179.772346 179.764622 179.761627 179.759813 179.759265 D59 -179.381745 -179.396041 -179.414446 -179.425030 -179.425881 D60 0.239370 0.230906 0.221153 0.216243 0.217028 D61 -0.222592 -0.227790 -0.232035 -0.236385 -0.240745 D62 179.708036 179.712666 179.721090 179.728133 179.732444 D63 -179.843366 -179.854407 -179.867310 -179.877334 -179.883326 D64 0.087262 0.086049 0.085815 0.087185 0.089863 D65 -0.198335 -0.177552 -0.157075 -0.143013 -0.137580 D66 -179.876210 -179.878218 -179.875518 -179.866122 -179.852924 D67 179.870754 179.881750 179.889610 179.892322 179.889120 D68 0.192879 0.181084 0.171167 0.169213 0.173776 91 92 93 94 95 Eigenvalues -- -618.110774 -618.110999 -618.111150 -618.111234 -618.111263 R1 1.393309 1.393267 1.393225 1.393187 1.393152 R2 1.395542 1.395562 1.395567 1.395557 1.395540 R3 1.086889 1.086889 1.086890 1.086892 1.086890 R4 1.407757 1.407898 1.408038 1.408169 1.408283 R5 1.087725 1.087725 1.087725 1.087727 1.087731 R6 1.409250 1.409380 1.409500 1.409611 1.409713 R7 1.464773 1.464404 1.464059 1.463752 1.463486 R8 1.391206 1.391155 1.391097 1.391036 1.390980 R9 1.086150 1.086111 1.086071 1.086038 1.086011 R10 1.398460 1.398471 1.398498 1.398537 1.398572 R11 1.086995 1.086993 1.086991 1.086988 1.086990 R12 1.086573 1.086569 1.086564 1.086560 1.086557 R13 1.351769 1.352149 1.352479 1.352766 1.352998 R14 1.089825 1.089812 1.089783 1.089753 1.089724 R15 1.456843 1.456218 1.455708 1.455332 1.455085 R16 1.089848 1.089657 1.089494 1.089335 1.089179 R17 1.351773 1.352145 1.352461 1.352733 1.352960 R18 1.089855 1.089660 1.089487 1.089315 1.089147 R19 1.464821 1.464439 1.464096 1.463787 1.463514 R20 1.089787 1.089776 1.089753 1.089733 1.089710 R21 1.409229 1.409365 1.409504 1.409647 1.409786 R22 1.407771 1.407913 1.408038 1.408149 1.408251 R23 1.391171 1.391124 1.391076 1.391027 1.390971 R24 1.086089 1.086087 1.086089 1.086094 1.086102 R25 1.398476 1.398502 1.398531 1.398558 1.398588 R26 1.086993 1.086994 1.086992 1.086992 1.086995 R27 1.395512 1.395535 1.395551 1.395561 1.395565 R28 1.086577 1.086573 1.086568 1.086564 1.086559 R29 1.393321 1.393267 1.393215 1.393176 1.393136 R30 1.086887 1.086885 1.086884 1.086885 1.086886 R31 1.087728 1.087726 1.087726 1.087729 1.087736 A1 120.089629 120.092490 120.094363 120.095398 120.094766 A2 119.748836 119.746460 119.745186 119.744362 119.743243 A3 120.161527 120.161044 120.160448 120.160239 120.161991 A4 121.319159 121.324780 121.332005 121.339969 121.349942 A5 119.703933 119.701246 119.698676 119.696236 119.691809 A6 118.976256 118.973343 118.968706 118.963198 118.957662 A7 117.770207 117.756026 117.741173 117.726863 117.712746 A8 118.858748 118.854340 118.842723 118.825741 118.804776 A9 123.370959 123.389499 123.415933 123.447235 123.482349 A10 120.939170 120.944833 120.950101 120.954428 120.956958 A11 119.788314 119.794768 119.801849 119.810166 119.820627 A12 119.267568 119.255483 119.243290 119.230945 119.218390 A13 120.462342 120.466053 120.470623 120.475710 120.482561 A14 119.569348 119.565595 119.562404 119.559898 119.556242 A15 119.966650 119.966698 119.965362 119.962873 119.959831 A16 119.415591 119.411885 119.407782 119.403735 119.399325 A17 120.337856 120.338766 120.340584 120.343390 120.346761 A18 120.245583 120.248391 120.250696 120.251975 120.253069 A19 127.249238 127.239129 127.231473 127.226470 127.223359 A20 115.018174 114.952830 114.874390 114.787244 114.696275 A21 117.717097 117.790516 117.874834 117.965913 118.059864 A22 125.166146 125.387238 125.640666 125.905352 126.173500 A23 119.159632 119.077187 118.983558 118.884692 118.782178 A24 115.544591 115.444029 115.314295 115.170920 115.021364 A25 125.158968 125.384587 125.646338 125.919635 126.198319 A26 115.542636 115.449843 115.327036 115.188335 115.042253 A27 119.168088 119.072458 118.963916 118.852518 118.736618 A28 127.276080 127.252112 127.221288 127.195710 127.172096 A29 117.712764 117.789571 117.879845 117.975321 118.076419 A30 114.995459 114.940077 114.878585 114.807851 114.730682 A31 123.372824 123.390082 123.405504 123.424873 123.448800 A32 118.856465 118.852127 118.848506 118.841221 118.830812 A33 117.770689 117.757756 117.745935 117.733819 117.720257 A34 120.942486 120.944191 120.944943 120.945852 120.947579 A35 119.784427 119.791082 119.797390 119.806392 119.816088 A36 119.268559 119.260237 119.253228 119.243446 119.232228 A37 120.457846 120.464359 120.470966 120.478021 120.485567 A38 119.574767 119.571375 119.567149 119.561759 119.556895 A39 119.965788 119.962677 119.960311 119.958720 119.956141 A40 119.419197 119.415386 119.411674 119.407281 119.401836 A41 120.245336 120.244906 120.245990 120.247812 120.249653 A42 120.334488 120.338735 120.341369 120.343967 120.347619 A43 120.089132 120.089640 120.090192 120.091033 120.091912 A44 120.161757 120.162865 120.163241 120.164320 120.164709 A45 119.749108 119.747493 119.746565 119.744646 119.743377 A46 121.316507 121.324483 121.332105 121.339953 121.349049 A47 118.975908 118.970818 118.967140 118.963737 118.960498 A48 119.706929 119.703992 119.700017 119.695581 119.689769 D1 -0.152142 -0.149872 -0.145075 -0.137358 -0.129399 D2 -179.855432 -179.857910 -179.857232 -179.853459 -179.847867 D3 179.880310 179.878736 179.876407 179.875371 179.875291 D4 0.177020 0.170698 0.164251 0.159271 0.156824 D5 -0.223896 -0.223366 -0.226305 -0.231162 -0.232658 D6 -179.866594 -179.868097 -179.874878 -179.887074 -179.899018 D7 179.743517 179.747906 179.752123 179.756055 179.762632 D8 0.100819 0.103175 0.103549 0.100143 0.096272 D9 0.621703 0.621599 0.619695 0.611552 0.594367 D10 -179.481007 -179.507999 -179.525079 -179.529603 -179.531327 D11 -179.672897 -179.668286 -179.666095 -179.670315 -179.685146 D12 0.224393 0.202116 0.189131 0.188531 0.189160 D13 -0.732925 -0.737973 -0.740901 -0.735011 -0.714550 D14 178.451916 178.449438 178.459371 178.490719 178.549896 D15 179.374789 179.397974 179.411029 179.413197 179.417505 D16 -1.440370 -1.414615 -1.388699 -1.361073 -1.318049 D17 170.250552 170.412841 170.687388 171.061900 171.527610 D18 -8.273513 -8.018310 -7.667387 -7.249183 -6.779588 D19 -9.858270 -9.724516 -9.466122 -9.087845 -8.605805 D20 171.617665 171.844332 172.179103 172.601072 173.086997 D21 0.378607 0.386687 0.391608 0.388419 0.373867 D22 179.909744 179.918653 179.929753 179.939942 179.948434 D23 -178.810421 -178.805045 -178.813067 -178.841731 -178.894944 D24 0.720717 0.726921 0.725078 0.709792 0.679623 D25 0.111641 0.105986 0.104128 0.106776 0.111570 D26 179.754675 179.751044 179.753024 179.763009 179.778249 D27 -179.417633 -179.424103 -179.432155 -179.442939 -179.461280 D28 0.225401 0.220955 0.216740 0.213293 0.205399 D29 179.190166 178.879862 178.644261 178.500842 178.443588 D30 -5.142609 -4.766326 -4.348789 -3.888358 -3.392042 D31 -2.320654 -2.728007 -3.044269 -3.235214 -3.299255 D32 173.346571 173.625805 173.962680 174.375586 174.865115 D33 -36.000080 -32.400064 -28.800050 -25.200039 -21.600046 D34 148.203797 151.158860 154.125507 157.126155 160.170497 D35 148.193253 151.128715 154.096180 157.111376 160.175413 D36 -27.602870 -25.312360 -22.978263 -20.562430 -18.054044 D37 179.275234 178.981238 178.719116 178.510369 178.371403 D38 -2.246025 -2.659353 -3.011606 -3.256669 -3.383502 D39 -5.068866 -4.695754 -4.303352 -3.893020 -3.458034 D40 173.409875 173.663656 173.965926 174.339942 174.787060 D41 -9.452092 -9.463799 -9.458097 -9.295526 -9.032043 D42 170.603115 170.605957 170.629380 170.814544 171.103003 D43 172.033825 172.136825 172.228217 172.423667 172.672683 D44 -7.910968 -7.793419 -7.684306 -7.466263 -7.192271 D45 179.298115 179.309585 179.327941 179.364818 179.413825 D46 -1.481645 -1.467040 -1.444258 -1.396161 -1.328989 D47 -0.756531 -0.759456 -0.758635 -0.744112 -0.719820 D48 178.463709 178.463918 178.469167 178.494908 178.537365 D49 -179.422935 -179.431893 -179.446264 -179.475179 -179.512944 D50 0.281580 0.261289 0.240157 0.213345 0.185237 D51 0.629170 0.633923 0.636248 0.628610 0.614345 D52 -179.666315 -179.672896 -179.677330 -179.682867 -179.687474 D53 0.396294 0.395650 0.392773 0.381746 0.364417 D54 179.936298 179.936927 179.936273 179.936050 179.934217 D55 -178.827913 -178.831789 -178.839171 -178.861497 -178.897043 D56 0.712091 0.709488 0.704329 0.692807 0.672757 D57 0.116597 0.119270 0.121218 0.121574 0.121310 D58 179.757638 179.761700 179.764772 179.770108 179.779093 D59 -179.421608 -179.420211 -179.420487 -179.430961 -179.446773 D60 0.219434 0.222219 0.223067 0.217573 0.211010 D61 -0.244814 -0.245722 -0.244596 -0.238141 -0.227924 D62 179.734956 179.738069 179.741764 179.748953 179.756418 D63 -179.885529 -179.887810 -179.887803 -179.886330 -179.885364 D64 0.094241 0.095981 0.098557 0.100765 0.098977 D65 -0.137466 -0.140395 -0.143748 -0.146508 -0.149311 D66 -179.839854 -179.831362 -179.827907 -179.832788 -179.845326 D67 179.882680 179.875747 179.869836 179.866344 179.866282 D68 0.180292 0.184780 0.185676 0.180064 0.170266 96 97 98 99 100 Eigenvalues -- -618.111247 -618.111197 -618.111128 -618.111060 -618.111021 R1 1.393117 1.393084 1.393056 1.393045 1.393064 R2 1.395523 1.395510 1.395495 1.395459 1.395406 R3 1.086887 1.086885 1.086884 1.086883 1.086880 R4 1.408375 1.408446 1.408503 1.408575 1.408656 R5 1.087735 1.087734 1.087729 1.087725 1.087742 R6 1.409812 1.409914 1.410029 1.410169 1.410237 R7 1.463267 1.463088 1.462940 1.462813 1.462766 R8 1.390929 1.390881 1.390828 1.390740 1.390641 R9 1.085994 1.085988 1.085993 1.085996 1.085966 R10 1.398603 1.398627 1.398653 1.398701 1.398763 R11 1.086993 1.086996 1.086996 1.086993 1.086999 R12 1.086553 1.086549 1.086545 1.086539 1.086533 R13 1.353181 1.353313 1.353402 1.353472 1.353535 R14 1.089701 1.089682 1.089667 1.089655 1.089651 R15 1.454947 1.454904 1.454930 1.454989 1.455032 R16 1.089023 1.088872 1.088731 1.088606 1.088555 R17 1.353145 1.353287 1.353389 1.353450 1.353455 R18 1.088987 1.088843 1.088722 1.088609 1.088504 R19 1.463284 1.463104 1.462966 1.462851 1.462784 R20 1.089690 1.089670 1.089643 1.089593 1.089538 R21 1.409903 1.409992 1.410062 1.410145 1.410228 R22 1.408345 1.408432 1.408513 1.408596 1.408657 R23 1.390919 1.390868 1.390810 1.390726 1.390680 R24 1.086101 1.086086 1.086053 1.085999 1.085979 R25 1.398614 1.398640 1.398670 1.398720 1.398749 R26 1.086998 1.086998 1.086997 1.086995 1.086997 R27 1.395556 1.395532 1.395492 1.395426 1.395393 R28 1.086553 1.086547 1.086540 1.086532 1.086529 R29 1.393105 1.393083 1.393071 1.393067 1.393053 R30 1.086887 1.086887 1.086887 1.086885 1.086884 R31 1.087744 1.087750 1.087755 1.087761 1.087770 A1 120.092960 120.090767 120.088993 120.089161 120.093165 A2 119.742772 119.742466 119.741729 119.738207 119.731782 A3 120.164269 120.166766 120.169276 120.172630 120.175053 A4 121.360559 121.371180 121.382074 121.396131 121.405210 A5 119.686523 119.680253 119.672817 119.661537 119.652102 A6 118.952347 118.948023 118.944633 118.942059 118.942634 A7 117.699998 117.688395 117.676298 117.657010 117.638235 A8 118.782726 118.760838 118.736976 118.708415 118.700116 A9 123.517174 123.550669 123.586630 123.634513 123.661639 A10 120.957725 120.957440 120.957579 120.962625 120.973342 A11 119.832971 119.847362 119.865758 119.894203 119.912453 A12 119.205764 119.192132 119.174187 119.141779 119.113894 A13 120.490169 120.497994 120.505833 120.515065 120.520674 A14 119.552358 119.547741 119.542382 119.535270 119.531418 A15 119.956284 119.953264 119.951012 119.949243 119.947817 A16 119.395210 119.391250 119.386793 119.378577 119.369039 A17 120.350269 120.353824 120.357509 120.363447 120.369762 A18 120.253750 120.254243 120.255143 120.257657 120.261124 A19 127.219119 127.214465 127.216693 127.236506 127.241458 A20 114.607854 114.526549 114.450928 114.372193 114.318737 A21 118.153477 118.241545 118.318561 118.383742 118.438154 A22 126.433640 126.675257 126.890216 127.081877 127.222792 A23 118.680107 118.582830 118.497619 118.430383 118.385769 A24 114.874165 114.736493 114.610126 114.486909 114.391107 A25 126.464878 126.708658 126.921097 127.096802 127.220846 A26 114.896024 114.754681 114.619174 114.483533 114.388501 A27 118.627341 118.531491 118.457933 118.419171 118.390536 A28 127.156662 127.153022 127.170823 127.235451 127.280009 A29 118.176235 118.270872 118.353234 118.407129 118.441813 A30 114.647669 114.559116 114.463134 114.351588 114.277341 A31 123.478352 123.515050 123.564637 123.642824 123.704003 A32 118.815343 118.793643 118.761005 118.705059 118.660615 A33 117.706127 117.691102 117.674175 117.652054 117.635382 A34 120.950295 120.954316 120.959528 120.965787 120.968030 A35 119.827673 119.841790 119.860969 119.893630 119.925845 A36 119.218216 119.200510 119.176913 119.139540 119.106047 A37 120.492893 120.499929 120.507581 120.518003 120.528041 A38 119.551451 119.545672 119.539549 119.532501 119.527256 A39 119.954404 119.953335 119.952079 119.949147 119.944659 A40 119.395888 119.389421 119.382205 119.373422 119.365872 A41 120.251863 120.254737 120.257713 120.260602 120.262779 A42 120.351424 120.355113 120.359526 120.365757 120.371334 A43 120.092999 120.094026 120.094096 120.091849 120.089755 A44 120.165511 120.167095 120.169757 120.173631 120.175064 A45 119.741488 119.738874 119.736143 119.734520 119.735178 A46 121.358327 121.368166 121.380097 121.397941 121.412837 A47 118.957530 118.954458 118.949974 118.940243 118.927663 A48 119.683524 119.676833 119.669509 119.661644 119.659486 D1 -0.127478 -0.133892 -0.140026 -0.112101 -0.042842 D2 -179.849835 -179.862807 -179.886377 -179.919961 -179.957614 D3 179.875199 179.873976 179.875850 179.901371 179.957280 D4 0.152842 0.145061 0.129499 0.093511 0.042507 D5 -0.224900 -0.206266 -0.177133 -0.132705 -0.071712 D6 -179.906135 -179.906547 -179.906961 -179.927878 -179.972273 D7 179.772411 179.785833 179.806923 179.853764 179.928166 D8 0.091176 0.085552 0.077094 0.058590 0.027605 D9 0.571358 0.545720 0.505034 0.390167 0.182175 D10 -179.541048 -179.563868 -179.603741 -179.697286 -179.852605 D11 -179.704294 -179.723427 -179.746812 -179.800623 -179.902463 D12 0.183300 0.166985 0.144413 0.111923 0.062758 D13 -0.679404 -0.633130 -0.567416 -0.434728 -0.212276 D14 178.630715 178.724649 178.855547 179.132194 179.583010 D15 179.438763 179.482144 179.547075 179.657398 179.824376 D16 -1.251118 -1.160078 -1.029961 -0.775679 -0.380337 D17 172.002811 172.475099 173.162107 174.904673 177.723345 D18 -6.345511 -5.965982 -5.451232 -4.070190 -1.797865 D19 -8.116561 -7.641338 -6.953526 -5.188364 -2.313673 D20 173.535116 173.917581 174.433134 175.836774 178.165118 D21 0.347548 0.312484 0.268222 0.203898 0.104365 D22 179.950766 179.948394 179.948364 179.967598 179.994632 D23 -178.966834 -179.049439 -179.158672 -179.366233 -179.692530 D24 0.636384 0.586470 0.521471 0.397468 0.197737 D25 0.115903 0.117783 0.113562 0.087163 0.041245 D26 179.797453 179.818368 179.843672 179.882558 179.941916 D27 -179.485712 -179.516651 -179.565275 -179.675560 -179.848565 D28 0.195837 0.183934 0.164836 0.119835 0.052106 D29 178.452944 178.525201 178.698957 179.063960 179.573361 D30 -2.881369 -2.369780 -1.850768 -1.287651 -0.648954 D31 -3.250250 -3.084710 -2.734956 -1.997420 -0.922819 D32 175.415437 176.020310 176.715319 177.650968 178.854865 D33 -18.000037 -14.400012 -10.799997 -7.199998 -3.600005 D34 163.273150 166.445550 169.698991 173.062037 176.527698 D35 163.290262 166.465290 169.731391 173.139768 176.614748 D36 -15.436551 -12.689148 -9.769621 -6.598197 -3.257549 D37 178.321884 178.383271 178.581840 179.002997 179.569931 D38 -3.375494 -3.205034 -2.798435 -1.929501 -0.783674 D39 -2.993837 -2.490737 -1.934136 -1.268152 -0.562278 D40 175.308785 175.920958 176.685590 177.799349 179.084117 D41 -8.649693 -8.081793 -7.003020 -4.296444 -1.024291 D42 171.507303 172.087043 173.156403 175.797117 178.981735 D43 172.996519 173.456181 174.331464 176.603867 179.316798 D44 -6.846485 -6.374983 -5.509113 -3.302571 -0.677177 D45 179.470047 179.528930 179.602610 179.733415 179.897032 D46 -1.246070 -1.145574 -0.987691 -0.641383 -0.205409 D47 -0.685324 -0.638170 -0.555198 -0.359230 -0.108936 D48 178.598559 178.687325 178.854501 179.265972 179.788623 D49 -179.554111 -179.595972 -179.654216 -179.782051 -179.937192 D50 0.158689 0.135127 0.109404 0.066422 0.019527 D51 0.593797 0.563002 0.495785 0.305884 0.068466 D52 -179.693402 -179.705899 -179.740596 -179.845643 -179.974815 D53 0.340157 0.309019 0.264282 0.183128 0.074407 D54 179.933019 179.933685 179.940642 179.968011 179.998378 D55 -178.948027 -179.020738 -179.149394 -179.444857 -179.823979 D56 0.644836 0.603928 0.526966 0.340026 0.099993 D57 0.120447 0.117826 0.105872 0.059169 0.004296 D58 179.791203 179.808132 179.835650 179.889571 179.959291 D59 -179.470775 -179.505311 -179.569154 -179.724819 -179.919358 D60 0.199981 0.184996 0.160625 0.105583 0.035637 D61 -0.213189 -0.194262 -0.166479 -0.113151 -0.044694 D62 179.766206 179.780860 179.809631 179.885379 179.976696 D63 -179.883611 -179.884251 -179.895976 -179.943372 -179.999639 D64 0.095785 0.090871 0.080133 0.055159 0.021751 D65 -0.153097 -0.154912 -0.142123 -0.074184 0.007285 D66 -179.863846 -179.884100 -179.904070 -179.921582 -179.949122 D67 179.867420 179.869859 179.881663 179.927279 179.985989 D68 0.156671 0.140671 0.119717 0.079881 0.029582 101 Eigenvalues -- -618.111010 R1 1.393073 R2 1.395389 R3 1.086879 R4 1.408681 R5 1.087750 R6 1.410241 R7 1.462764 R8 1.390613 R9 1.085948 R10 1.398780 R11 1.087002 R12 1.086532 R13 1.353562 R14 1.089654 R15 1.455045 R16 1.088546 R17 1.353454 R18 1.088473 R19 1.462765 R20 1.089517 R21 1.410250 R22 1.408673 R23 1.390676 R24 1.085980 R25 1.398751 R26 1.086997 R27 1.395393 R28 1.086528 R29 1.393043 R30 1.086883 R31 1.087773 A1 120.094743 A2 119.729725 A3 120.175532 A4 121.406607 A5 119.650342 A6 118.943051 A7 117.633634 A8 118.702190 A9 123.664175 A10 120.976981 A11 119.914302 A12 119.108717 A13 120.521477 A14 119.531031 A15 119.947492 A16 119.366557 A17 120.371215 A18 120.262228 A19 127.236542 A20 114.304926 A21 118.458532 A22 127.267629 A23 118.370528 A24 114.361843 A25 127.262220 A26 114.363249 A27 118.374530 A28 127.281707 A29 118.458095 A30 114.260198 A31 123.716620 A32 118.652114 A33 117.631266 A34 120.968029 A35 119.933477 A36 119.098494 A37 120.531129 A38 119.525743 A39 119.943128 A40 119.363465 A41 120.263631 A42 120.372904 A43 120.089462 A44 120.175212 A45 119.735326 A46 121.416650 A47 118.924151 A48 119.659200 D1 -0.000579 D2 -180.000196 D3 179.999591 D4 -0.000025 D5 -0.000114 D6 -179.999544 D7 179.999715 D8 0.000285 D9 0.000983 D10 180.000248 D11 -179.999398 D12 -0.000133 D13 -0.000720 D14 179.997691 D15 -179.999945 D16 -0.001534 D17 179.981531 D18 -0.015867 D19 -0.019252 D20 179.983350 D21 0.000057 D22 179.999287 D23 -179.998366 D24 0.000863 D25 0.000371 D26 179.999802 D27 -179.998855 D28 0.000576 D29 179.997580 D30 -0.002919 D31 -0.005117 D32 179.994384 D33 0.000016 D34 179.999710 D35 180.000498 D36 0.000192 D37 -180.000302 D38 -0.001397 D39 0.000015 D40 -180.001080 D41 0.003055 D42 -179.997306 D43 -179.995889 D44 0.003751 D45 180.000570 D46 0.001565 D47 0.000928 D48 -179.998078 D49 -180.000407 D50 0.000187 D51 -0.000746 D52 179.999849 D53 -0.000590 D54 -180.000026 D55 179.998423 D56 -0.001013 D57 0.000037 D58 -179.999477 D59 179.999471 D60 -0.000043 D61 0.000147 D62 -179.999934 D63 179.999660 D64 -0.000420 D65 0.000221 D66 -180.000378 D67 -179.999699 D68 -0.000298 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777345 -0.003888 0.129826 2 6 0 2.648206 -0.002697 1.516899 3 6 0 1.383038 -0.002562 2.136359 4 6 0 0.246175 -0.003698 1.301900 5 6 0 0.374670 -0.004893 -0.082763 6 6 0 1.640119 -0.004992 -0.678769 7 1 0 1.735620 -0.005931 -1.761095 8 1 0 -0.517565 -0.005766 -0.703640 9 1 0 -0.747370 -0.003674 1.740250 10 6 0 1.316310 -0.001279 3.597600 11 6 0 0.202438 -0.000613 4.366638 12 6 0 0.135274 0.000615 5.820132 13 6 0 1.173477 0.001331 6.688447 14 6 0 1.106454 0.002571 8.149675 15 6 0 -0.101219 0.003148 8.877915 16 6 0 -0.098248 0.004342 10.268587 17 6 0 1.108086 0.004986 10.976586 18 6 0 2.313748 0.004419 10.274090 19 6 0 2.310384 0.003226 8.881052 20 1 0 3.254339 0.002797 8.340498 21 1 0 3.258815 0.004906 10.810897 22 1 0 1.105334 0.005910 12.063110 23 1 0 -1.042935 0.004767 10.806294 24 1 0 -1.051258 0.002642 8.351817 25 1 0 2.186246 0.000953 6.286768 26 1 0 -0.875938 0.000975 6.222901 27 1 0 -0.767399 -0.001006 3.872321 28 1 0 2.287892 -0.000792 4.090928 29 1 0 3.539572 -0.001843 2.140330 30 1 0 3.767064 -0.003955 -0.319354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 C 2.443414 1.408681 0.000000 4 C 2.789369 2.411634 1.410241 0.000000 5 C 2.412062 2.779908 2.437481 1.390613 0.000000 6 C 1.395389 2.416031 2.826844 2.422010 1.398780 7 H 2.158883 3.402657 3.913372 3.405935 2.160784 8 H 3.398692 3.866900 3.417294 2.146042 1.087002 9 H 3.875188 3.402914 2.166920 1.085948 2.140643 10 C 3.762989 2.470479 1.462764 2.532870 3.798917 11 C 4.957896 3.755369 2.523482 3.065052 4.452735 12 C 6.273766 4.983237 3.889358 4.519595 5.907750 13 C 6.751884 5.377709 4.556911 5.465785 6.818168 14 C 8.192064 6.809607 6.019675 6.901604 8.264902 15 C 9.209519 7.857730 6.903015 7.583978 8.973309 16 C 10.538671 9.172519 8.266038 8.973303 10.362151 17 C 10.974457 9.584242 8.844504 9.713007 11.083645 18 C 10.154856 8.763579 8.190784 9.207341 10.536817 19 C 8.763679 7.371900 6.808148 7.855224 9.170443 20 H 8.224519 6.850469 6.480211 7.654473 8.901903 21 H 10.691921 9.314038 8.875033 9.974823 11.268994 22 H 12.049854 10.658475 9.930637 10.795456 12.167835 23 H 11.339383 9.995871 9.002953 9.591422 10.980950 24 H 9.069696 7.771883 6.675158 7.168313 8.554266 25 H 6.185254 4.792189 4.227417 5.349094 6.622142 26 H 7.104370 5.879291 4.669348 5.047317 6.428488 27 H 5.154754 4.149021 2.763683 2.763043 4.116677 28 H 3.991228 2.599125 2.153858 3.456485 4.591310 29 H 2.150145 1.087750 2.156539 3.398446 3.867655 30 H 1.086879 2.150272 3.422588 3.876225 3.400634 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 2.157828 2.488987 0.000000 9 H 3.398788 4.292396 2.454672 0.000000 10 C 4.288613 5.375077 4.675873 2.776424 0.000000 11 C 5.246245 6.316628 5.121148 2.792859 1.353562 12 C 6.670855 7.748300 6.556359 4.174269 2.516843 13 C 7.381983 8.468225 7.583049 5.307951 3.094147 14 C 8.844563 9.930725 9.001039 6.672139 4.556912 15 C 9.714038 10.796416 9.590601 7.166856 5.467278 16 C 11.084521 12.168666 10.980241 8.553009 6.819316 17 C 11.667496 12.753134 11.792817 9.420865 7.381926 18 C 10.973559 12.049068 11.336975 9.066253 6.750588 19 C 9.583293 10.657661 9.993183 7.767945 5.376158 20 H 9.162584 10.215125 9.799172 7.718614 5.123578 21 H 11.603134 12.663935 12.117993 9.915959 7.470276 22 H 12.753101 13.838571 12.869493 10.487805 8.468141 23 H 11.794302 12.870888 11.521923 9.070865 7.584942 24 H 9.423113 10.489889 9.071175 6.618551 5.311118 25 H 6.986917 8.060473 7.495096 5.410819 2.826380 26 H 7.345994 8.400267 6.935810 4.484497 3.420258 27 H 5.148649 6.164455 4.582779 2.132167 2.101741 28 H 4.813485 5.878027 5.555043 3.839077 1.089654 29 H 3.399302 4.298300 4.954649 4.305571 2.658295 30 H 2.157099 2.491061 4.301828 4.962064 4.620468 11 12 13 14 15 11 C 0.000000 12 C 1.455045 0.000000 13 C 2.516688 1.353454 0.000000 14 C 3.889553 2.523879 1.462765 0.000000 15 C 4.521486 3.066916 2.533500 1.410250 0.000000 16 C 5.909605 4.454582 3.799302 2.437436 1.390676 17 C 6.671704 5.247418 4.288638 2.826912 2.422156 18 C 6.273408 4.958176 3.762587 2.443502 2.789511 19 C 4.982307 3.755042 2.469833 1.408673 2.411605 20 H 5.010556 4.010089 2.656927 2.156345 3.398321 21 H 7.132317 5.887637 4.619875 3.422684 3.876371 22 H 7.749254 6.317897 5.375096 3.913436 3.406060 23 H 6.558975 5.123476 4.676447 3.417236 2.146038 24 H 4.177729 2.795943 2.777814 2.167160 1.085980 25 H 2.760869 2.103387 1.089517 2.153225 3.456377 26 H 2.146767 1.088473 2.101627 2.764478 2.765735 27 H 1.088546 2.146809 3.420171 4.669807 5.049730 28 H 2.103601 2.761144 2.826488 4.227202 5.350057 29 H 4.011598 5.013003 5.126772 6.483234 7.658357 30 H 5.887707 7.133246 7.472349 8.877125 9.977645 16 17 18 19 20 16 C 0.000000 17 C 1.398751 0.000000 18 C 2.412002 1.395393 0.000000 19 C 2.779706 2.415944 1.393043 0.000000 20 H 3.867476 3.399319 2.150231 1.087773 0.000000 21 H 3.400584 2.157102 1.086883 2.150309 2.470404 22 H 2.160769 1.086528 2.158901 3.402594 4.298380 23 H 1.086997 2.157751 3.398612 3.866692 4.954465 24 H 2.140616 3.398850 3.875358 3.403047 4.305612 25 H 4.590621 4.812155 3.989362 2.597253 2.314872 26 H 4.119756 5.151105 5.156185 4.149509 4.641488 27 H 6.431175 7.347656 7.104656 5.878788 6.011572 28 H 6.622474 6.986005 6.183219 4.790179 4.358082 29 H 8.905186 9.164693 8.225615 6.851880 6.206727 30 H 11.271433 11.604675 10.692673 9.315011 8.675020 21 22 23 24 25 21 H 0.000000 22 H 2.491088 0.000000 23 H 4.301753 2.488905 0.000000 24 H 4.962238 4.292388 2.454492 0.000000 25 H 4.649534 5.876607 5.554614 3.840034 0.000000 26 H 6.176238 6.167131 4.586436 2.136124 3.062850 27 H 8.022112 8.402154 6.939448 4.488483 3.814915 28 H 6.789751 8.059415 7.496038 5.413420 2.198193 29 H 8.675114 10.217002 9.802977 7.723880 4.361703 30 H 11.141853 12.665319 12.120900 9.919954 6.792633 26 27 28 29 30 26 H 0.000000 27 H 2.353085 0.000000 28 H 3.815119 3.063102 0.000000 29 H 6.013662 4.642176 2.317657 0.000000 30 H 8.022381 6.175071 4.651725 2.470182 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3558096 0.1526292 0.1433423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19898 -10.19897 -10.19239 -10.19218 -10.19155 Alpha occ. eigenvalues -- -10.19142 -10.19014 -10.19012 -10.18970 -10.18969 Alpha occ. eigenvalues -- -10.18920 -10.18919 -10.18897 -10.18893 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85664 -0.85471 -0.81017 -0.77789 Alpha occ. eigenvalues -- -0.74603 -0.74369 -0.74202 -0.69947 -0.64276 Alpha occ. eigenvalues -- -0.61100 -0.60383 -0.59327 -0.57519 -0.53266 Alpha occ. eigenvalues -- -0.52133 -0.50396 -0.47867 -0.46332 -0.45815 Alpha occ. eigenvalues -- -0.44230 -0.43765 -0.42048 -0.41946 -0.41383 Alpha occ. eigenvalues -- -0.41290 -0.37390 -0.37378 -0.36983 -0.36320 Alpha occ. eigenvalues -- -0.34773 -0.34153 -0.33881 -0.33185 -0.32501 Alpha occ. eigenvalues -- -0.28619 -0.24997 -0.24986 -0.24610 -0.19175 Alpha virt. eigenvalues -- -0.06300 -0.00320 0.00190 0.00381 0.04621 Alpha virt. eigenvalues -- 0.08929 0.09376 0.09622 0.10548 0.12472 Alpha virt. eigenvalues -- 0.12568 0.14694 0.15476 0.16357 0.16803 Alpha virt. eigenvalues -- 0.17301 0.17821 0.18364 0.18761 0.21081 Alpha virt. eigenvalues -- 0.21208 0.26081 0.26200 0.27446 0.28207 Alpha virt. eigenvalues -- 0.29994 0.30435 0.31431 0.33108 0.33836 Alpha virt. eigenvalues -- 0.35093 0.37033 0.41275 0.42126 0.44046 Alpha virt. eigenvalues -- 0.49021 0.50931 0.50985 0.52065 0.52747 Alpha virt. eigenvalues -- 0.54120 0.54973 0.55236 0.56193 0.56996 Alpha virt. eigenvalues -- 0.57432 0.57543 0.57904 0.58154 0.59163 Alpha virt. eigenvalues -- 0.59270 0.59856 0.59965 0.60307 0.60438 Alpha virt. eigenvalues -- 0.61493 0.61705 0.61864 0.62563 0.62642 Alpha virt. eigenvalues -- 0.63665 0.64847 0.65314 0.65773 0.66777 Alpha virt. eigenvalues -- 0.68226 0.71151 0.72580 0.74952 0.77149 Alpha virt. eigenvalues -- 0.78512 0.81163 0.82402 0.83302 0.83430 Alpha virt. eigenvalues -- 0.83903 0.84215 0.84607 0.85250 0.86180 Alpha virt. eigenvalues -- 0.88866 0.90593 0.90977 0.92174 0.92233 Alpha virt. eigenvalues -- 0.94192 0.94224 0.94926 0.94935 0.97469 Alpha virt. eigenvalues -- 0.98306 1.00887 1.01923 1.04246 1.05330 Alpha virt. eigenvalues -- 1.05936 1.09467 1.11399 1.11880 1.13823 Alpha virt. eigenvalues -- 1.16446 1.18177 1.18502 1.19895 1.22393 Alpha virt. eigenvalues -- 1.23122 1.25139 1.25707 1.28908 1.32101 Alpha virt. eigenvalues -- 1.32459 1.32668 1.36270 1.43439 1.43518 Alpha virt. eigenvalues -- 1.43989 1.44026 1.46204 1.46505 1.47694 Alpha virt. eigenvalues -- 1.48360 1.49361 1.49362 1.51359 1.51456 Alpha virt. eigenvalues -- 1.51569 1.52656 1.57807 1.58459 1.68811 Alpha virt. eigenvalues -- 1.73690 1.78026 1.79711 1.80679 1.80989 Alpha virt. eigenvalues -- 1.82128 1.84888 1.88044 1.89866 1.90046 Alpha virt. eigenvalues -- 1.91227 1.92022 1.92049 1.95467 1.97790 Alpha virt. eigenvalues -- 1.97957 2.00728 2.03609 2.05218 2.05500 Alpha virt. eigenvalues -- 2.09306 2.11174 2.12358 2.13922 2.14270 Alpha virt. eigenvalues -- 2.14347 2.15843 2.16349 2.17147 2.21481 Alpha virt. eigenvalues -- 2.24666 2.25171 2.26688 2.28552 2.31009 Alpha virt. eigenvalues -- 2.31376 2.31676 2.36404 2.36427 2.41353 Alpha virt. eigenvalues -- 2.47584 2.49989 2.52140 2.53072 2.57298 Alpha virt. eigenvalues -- 2.59056 2.59455 2.64031 2.65105 2.65659 Alpha virt. eigenvalues -- 2.67077 2.68857 2.72629 2.73886 2.75069 Alpha virt. eigenvalues -- 2.75667 2.76549 2.77856 2.84791 2.89890 Alpha virt. eigenvalues -- 2.94441 3.00834 3.15674 3.17391 3.23921 Alpha virt. eigenvalues -- 3.41582 3.43704 4.07072 4.08486 4.09409 Alpha virt. eigenvalues -- 4.10521 4.11580 4.12021 4.12567 4.20453 Alpha virt. eigenvalues -- 4.22563 4.33018 4.33027 4.36776 4.42409 Alpha virt. eigenvalues -- 4.51807 4.71164 4.73175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873437 0.507922 -0.010882 -0.043119 -0.024784 0.547417 2 C 0.507922 5.045709 0.504414 -0.062971 -0.046558 -0.034908 3 C -0.010882 0.504414 4.584057 0.523163 -0.009438 -0.033649 4 C -0.043119 -0.062971 0.523163 5.027350 0.521173 -0.036446 5 C -0.024784 -0.046558 -0.009438 0.521173 4.870292 0.541743 6 C 0.547417 -0.034908 -0.033649 -0.036446 0.541743 4.862370 7 H -0.042883 0.004663 0.000670 0.004731 -0.042865 0.358910 8 H 0.004568 0.000877 0.003156 -0.038907 0.357403 -0.042980 9 H 0.000233 0.006527 -0.036408 0.350186 -0.048964 0.004892 10 C 0.006361 -0.040251 0.400505 -0.066866 0.007176 0.000465 11 C -0.000299 0.007515 -0.010996 -0.015393 0.000149 0.000020 12 C 0.000002 -0.000196 0.003211 0.000446 -0.000002 0.000000 13 C 0.000000 0.000017 0.000231 -0.000012 0.000000 0.000000 14 C 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000006 0.000123 0.000001 0.000000 0.000000 26 H 0.000000 0.000001 -0.000103 0.000002 0.000000 0.000000 27 H 0.000008 0.000124 -0.013011 0.003559 0.000114 -0.000007 28 H 0.000337 -0.010437 -0.044310 0.006450 -0.000155 -0.000008 29 H -0.046495 0.353087 -0.044290 0.006296 0.000319 0.004828 30 H 0.357282 -0.038662 0.003340 0.000807 0.004611 -0.043036 7 8 9 10 11 12 1 C -0.042883 0.004568 0.000233 0.006361 -0.000299 0.000002 2 C 0.004663 0.000877 0.006527 -0.040251 0.007515 -0.000196 3 C 0.000670 0.003156 -0.036408 0.400505 -0.010996 0.003211 4 C 0.004731 -0.038907 0.350186 -0.066866 -0.015393 0.000446 5 C -0.042865 0.357403 -0.048964 0.007176 0.000149 -0.000002 6 C 0.358910 -0.042980 0.004892 0.000465 0.000020 0.000000 7 H 0.597996 -0.005415 -0.000179 0.000006 0.000000 0.000000 8 H -0.005415 0.596906 -0.005599 -0.000187 0.000004 0.000000 9 H -0.000179 -0.005599 0.604762 -0.014734 0.005241 0.000039 10 C 0.000006 -0.000187 -0.014734 5.059969 0.569844 -0.019239 11 C 0.000000 0.000004 0.005241 0.569844 4.936969 0.415108 12 C 0.000000 0.000000 0.000039 -0.019239 0.415108 4.937110 13 C 0.000000 0.000000 0.000002 -0.020144 -0.019177 0.569772 14 C 0.000000 0.000000 0.000000 0.000231 0.003213 -0.011028 15 C 0.000000 0.000000 0.000000 -0.000012 0.000443 -0.015372 16 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000147 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 18 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000299 19 C 0.000000 0.000000 0.000000 0.000017 -0.000196 0.007524 20 H 0.000000 0.000000 0.000000 -0.000002 -0.000005 0.000233 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 24 H 0.000000 0.000000 0.000000 0.000002 0.000037 0.005223 25 H 0.000000 0.000000 0.000001 0.004368 -0.011787 -0.057025 26 H 0.000000 0.000000 0.000007 0.005632 -0.042108 0.355347 27 H 0.000000 0.000007 0.004881 -0.054446 0.355312 -0.042085 28 H 0.000000 0.000003 -0.000066 0.348810 -0.056965 -0.011778 29 H -0.000180 0.000018 -0.000173 -0.010864 0.000231 -0.000005 30 H -0.005463 -0.000189 0.000017 -0.000169 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000231 -0.000002 0.000000 0.000000 0.000000 0.000000 4 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.020144 0.000231 -0.000012 0.000000 0.000000 0.000000 11 C -0.019177 0.003213 0.000443 -0.000002 0.000000 0.000002 12 C 0.569772 -0.011028 -0.015372 0.000147 0.000020 -0.000299 13 C 5.059658 0.400591 -0.066901 0.007169 0.000465 0.006355 14 C 0.400591 4.584114 0.523138 -0.009390 -0.033655 -0.010934 15 C -0.066901 0.523138 5.027467 0.521139 -0.036450 -0.043102 16 C 0.007169 -0.009390 0.521139 4.870242 0.541765 -0.024792 17 C 0.000465 -0.033655 -0.036450 0.541765 4.862362 0.547390 18 C 0.006355 -0.010934 -0.043102 -0.024792 0.547390 4.873493 19 C -0.040097 0.504333 -0.062970 -0.046574 -0.034889 0.507939 20 H -0.010884 -0.044326 0.006296 0.000319 0.004828 -0.046485 21 H -0.000169 0.003343 0.000807 0.004611 -0.043039 0.357281 22 H 0.000006 0.000670 0.004730 -0.042863 0.358914 -0.042879 23 H -0.000186 0.003155 -0.038911 0.357406 -0.042983 0.004569 24 H -0.014673 -0.036410 0.350222 -0.048969 0.004892 0.000233 25 H 0.348820 -0.044340 0.006456 -0.000156 -0.000008 0.000341 26 H -0.054473 -0.012976 0.003554 0.000111 -0.000007 0.000008 27 H 0.005630 -0.000103 0.000002 0.000000 0.000000 0.000000 28 H 0.004364 0.000123 0.000001 0.000000 0.000000 0.000000 29 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000017 -0.000002 0.000000 0.000000 0.000000 0.000002 11 C -0.000196 -0.000005 0.000000 0.000000 0.000000 0.000037 12 C 0.007524 0.000233 0.000002 0.000000 0.000004 0.005223 13 C -0.040097 -0.010884 -0.000169 0.000006 -0.000186 -0.014673 14 C 0.504333 -0.044326 0.003343 0.000670 0.003155 -0.036410 15 C -0.062970 0.006296 0.000807 0.004730 -0.038911 0.350222 16 C -0.046574 0.000319 0.004611 -0.042863 0.357406 -0.048969 17 C -0.034889 0.004828 -0.043039 0.358914 -0.042983 0.004892 18 C 0.507939 -0.046485 0.357281 -0.042879 0.004569 0.000233 19 C 5.045639 0.353094 -0.038659 0.004662 0.000877 0.006522 20 H 0.353094 0.607248 -0.005698 -0.000180 0.000018 -0.000173 21 H -0.038659 -0.005698 0.596709 -0.005461 -0.000189 0.000017 22 H 0.004662 -0.000180 -0.005461 0.597966 -0.005415 -0.000179 23 H 0.000877 0.000018 -0.000189 -0.005415 0.596925 -0.005600 24 H 0.006522 -0.000173 0.000017 -0.000179 -0.005600 0.604711 25 H -0.010468 0.008275 -0.000010 0.000000 0.000003 -0.000066 26 H 0.000126 0.000007 0.000000 0.000000 0.000007 0.004864 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000007 28 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000001 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000008 0.000337 -0.046495 0.357282 2 C -0.000006 0.000001 0.000124 -0.010437 0.353087 -0.038662 3 C 0.000123 -0.000103 -0.013011 -0.044310 -0.044290 0.003340 4 C 0.000001 0.000002 0.003559 0.006450 0.006296 0.000807 5 C 0.000000 0.000000 0.000114 -0.000155 0.000319 0.004611 6 C 0.000000 0.000000 -0.000007 -0.000008 0.004828 -0.043036 7 H 0.000000 0.000000 0.000000 0.000000 -0.000180 -0.005463 8 H 0.000000 0.000000 0.000007 0.000003 0.000018 -0.000189 9 H 0.000001 0.000007 0.004881 -0.000066 -0.000173 0.000017 10 C 0.004368 0.005632 -0.054446 0.348810 -0.010864 -0.000169 11 C -0.011787 -0.042108 0.355312 -0.056965 0.000231 0.000002 12 C -0.057025 0.355347 -0.042085 -0.011778 -0.000005 0.000000 13 C 0.348820 -0.054473 0.005630 0.004364 -0.000002 0.000000 14 C -0.044340 -0.012976 -0.000103 0.000123 0.000000 0.000000 15 C 0.006456 0.003554 0.000002 0.000001 0.000000 0.000000 16 C -0.000156 0.000111 0.000000 0.000000 0.000000 0.000000 17 C -0.000008 -0.000007 0.000000 0.000000 0.000000 0.000000 18 C 0.000341 0.000008 0.000000 0.000000 0.000000 0.000000 19 C -0.010468 0.000126 0.000001 -0.000006 0.000000 0.000000 20 H 0.008275 0.000007 0.000000 0.000000 0.000000 0.000000 21 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 0.000007 0.000000 0.000000 0.000000 0.000000 24 H -0.000066 0.004864 0.000007 0.000001 0.000000 0.000000 25 H 0.617168 0.006548 0.000014 0.004673 0.000000 0.000000 26 H 0.006548 0.615725 -0.007211 0.000013 0.000000 0.000000 27 H 0.000014 -0.007211 0.615699 0.006544 0.000007 0.000000 28 H 0.004673 0.000013 0.006544 0.617051 0.008247 -0.000010 29 H 0.000000 0.000000 0.000007 0.008247 0.607242 -0.005698 30 H 0.000000 0.000000 0.000000 -0.000010 -0.005698 0.596726 Mulliken charges: 1 1 C -0.129104 2 C -0.196869 3 C 0.180219 4 C -0.180449 5 C -0.130213 6 C -0.129610 7 H 0.130009 8 H 0.130336 9 H 0.129336 10 C -0.176470 11 C -0.137161 12 C -0.137161 13 C -0.176359 14 C 0.180255 15 C -0.180536 16 C -0.130162 17 C -0.129603 18 C -0.129119 19 C -0.196876 20 H 0.127435 21 H 0.130455 22 H 0.130031 23 H 0.130322 24 H 0.129340 25 H 0.127078 26 H 0.124925 27 H 0.124955 28 H 0.127120 29 H 0.127434 30 H 0.130443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001339 2 C -0.069435 3 C 0.180219 4 C -0.051113 5 C 0.000123 6 C 0.000400 10 C -0.049350 11 C -0.012207 12 C -0.012236 13 C -0.049282 14 C 0.180255 15 C -0.051196 16 C 0.000160 17 C 0.000427 18 C 0.001336 19 C -0.069441 Electronic spatial extent (au): = 17954.9876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0120 Y= 0.0000 Z= 0.0005 Tot= 0.0120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1643 YY= -100.7735 ZZ= -80.5518 XY= 0.0025 XZ= -0.1322 YZ= 0.0174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6656 YY= -12.9436 ZZ= 7.2780 XY= 0.0025 XZ= -0.1322 YZ= 0.0174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.7904 YYY= -0.0003 ZZZ= -1241.7927 XYY= -116.6872 XXY= 0.0073 XXZ= -422.4655 XZZ= -93.8742 YZZ= 0.1765 YYZ= -517.8729 XYZ= 0.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.4542 YYYY= -104.5312 ZZZZ= -20775.2896 XXXY= 0.1300 XXXZ= -1299.4594 YYYX= 0.1274 YYYZ= -4.1932 ZZZX= -1271.7145 ZZZY= -1.2257 XXYY= -287.5613 XXZZ= -3739.7901 YYZZ= -4328.1651 XXYZ= -1.0876 YYXZ= -530.1972 ZZXY= 0.2424 N-N= 8.731905473327D+02 E-N=-3.176650991178D+03 KE= 6.119923246996D+02 B after Tr= 5.244007 -0.008695 0.239656 Rot= -0.000093 -0.045654 0.000427 0.998957 Ang=-180.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 C,3,B9,4,A8,5,D7,0 C,10,B10,3,A9,4,D8,0 C,11,B11,10,A10,3,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 H,19,B19,18,A18,17,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,15,A21,14,D20,0 H,15,B23,14,A22,19,D21,0 H,13,B24,12,A23,11,D22,0 H,12,B25,11,A24,10,D23,0 H,11,B26,10,A25,3,D24,0 H,10,B27,3,A26,4,D25,0 H,2,B28,1,A27,6,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.39307268 B2=1.40868106 B3=1.41024093 B4=1.39061278 B5=1.39538899 B6=1.08653174 B7=1.08700222 B8=1.08594806 B9=1.46276375 B10=1.35356226 B11=1.45504505 B12=1.35345408 B13=1.46276487 B14=1.41025019 B15=1.39067614 B16=1.39875069 B17=1.39539264 B18=1.39304289 B19=1.08777291 B20=1.08688297 B21=1.08652793 B22=1.08699727 B23=1.08598025 B24=1.08951703 B25=1.08847305 B26=1.08854646 B27=1.08965351 B28=1.08775021 B29=1.08687853 A1=121.40660691 A2=117.63363447 A3=120.97698137 A4=120.0947428 A5=120.37121516 A6=119.94749212 A7=119.10871654 A8=123.66417544 A9=127.23654211 A10=127.26762892 A11=127.26222039 A12=127.28170738 A13=123.71661993 A14=120.96802868 A15=120.53112875 A16=119.36346481 A17=120.08946222 A18=119.65919954 A19=120.17521185 A20=120.26363139 A21=119.52574347 A22=119.93347722 A23=118.4580945 A24=114.36324933 A25=118.37052777 A26=114.30492591 A27=119.65034179 A28=119.72972511 D1=0.00098268 D2=-0.00071972 D3=-0.00057941 D4=-179.99954395 D5=-179.99885531 D6=-179.99836647 D7=180. D8=-0.01925154 D9=179.9975798 D10=0. D11=179.99969827 D12=0.00305486 D13=-179.99942977 D14=-0.00059044 D15=0. D16=0.0001465 D17=179.99962202 D18=-179.99993381 D19=-179.99947717 D20=180. D21=-179.99807786 D22=-0.00139725 D23=179.99970991 D24=-0.00291935 D25=179.98335028 D26=179.99980414 D27=179.99959112 1\1\GINC-COMPUTE-0-2\Scan\RB3LYP\6-31G(d)\C16H14\BESSELMAN\27-Mar-2018 \0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\ s-cis trans trans C16H14 diphenyl butadiene\\0,1\C,-0.0020217837,0.000 7125635,0.0028021576\C,-0.131160939,0.0019034405,1.3898757536\C,-1.396 3294324,0.002038601,2.0093359908\C,-2.5331917076,0.0009017474,1.174876 672\C,-2.4046968007,-0.0002925808,-0.2097863011\C,-1.1392480113,-0.000 3921934,-0.8057927411\H,-1.0437469641,-0.0013306727,-1.8881188921\H,-3 .296932273,-0.0011661443,-0.8306638399\H,-3.5267373096,0.0009264387,1. 6132262166\C,-1.4630569437,0.003321471,3.4705764125\C,-2.5769287475,0. 0039875697,4.2396147511\C,-2.6440927801,0.0052147196,5.6931083327\C,-1 .6058896921,0.0059312996,6.5614238224\C,-1.6729130892,0.007171101,8.02 26518661\C,-2.8805855953,0.0077483985,8.7508910936\C,-2.8776147608,0.0 08942511,10.1415635505\C,-1.6712810394,0.0095858603,10.8495621587\C,-0 .4656191121,0.0090189344,10.1470668844\C,-0.4689826564,0.0078266387,8. 7540285615\H,0.4749722885,0.0073970994,8.213474412\H,0.4794483814,0.00 95065429,10.6838739089\H,-1.6740326207,0.0105101007,11.9360862148\H,-3 .8223019122,0.0093671014,10.6792707933\H,-3.8306248992,0.0072426483,8. 2247939772\H,-0.5931205997,0.0055535832,6.1597448786\H,-3.6553050877,0 .0055752692,6.0958776549\H,-3.5467658476,0.0035940561,3.7452978067\H,- 0.4914746413,0.0038080287,3.9639042639\H,0.7602054254,0.0027569117,2.0 133064151\H,0.9876966934,0.0006450523,-0.4463773943\\Version=EM64L-G09 RevD.01\HF=-618.1110103,-618.111021,-618.1110596,-618.1111278,-618.111 1972,-618.111247,-618.1112633,-618.1112344,-618.1111495,-618.1109986,- 618.1107743,-618.1104722,-618.1100913,-618.1096341,-618.1091059,-618.1 085144,-618.1078685,-618.107178,-618.1064542,-618.1057111,-618.1049645 ,-618.104232,-618.103533,-618.1028888,-618.1023244,-618.1018704,-618.1 015631,-618.1014379,-618.1015159,-618.1018016,-618.1022886,-618.102960 1,-618.103792,-618.1047554,-618.1058111,-618.1069172,-618.1080407,-618 .1091553,-618.1102404,-618.1112805,-618.1122637,-618.1131807,-618.1140 233,-618.1147844,-618.1154573,-618.1160361,-618.1165161,-618.1168936,- 618.1171654,-618.1173292,-618.1173839,-618.1173292,-618.1171654,-618.1 168936,-618.1165161,-618.1160361,-618.1154573,-618.1147844,-618.114023 3,-618.1131807,-618.1122637,-618.1112805,-618.1102404,-618.1091553,-61 8.1080407,-618.1069172,-618.1058111,-618.1047554,-618.103792,-618.1029 601,-618.1022885,-618.1018015,-618.1015157,-618.1014377,-618.1015631,- 618.1018703,-618.1023243,-618.1028887,-618.1035329,-618.104232,-618.10 49646,-618.1057112,-618.1064543,-618.1071781,-618.1078687,-618.1085146 ,-618.109106,-618.1096342,-618.1100914,-618.1104722,-618.1107743,-618. 1109987,-618.1111495,-618.1112345,-618.1112634,-618.111247,-618.111197 2,-618.1111278,-618.1110596,-618.1110211,-618.1110104\RMSD=9.523e-09,9 .044e-09,4.327e-09,2.814e-09,3.535e-09,6.569e-09,7.407e-09,6.501e-09,9 .711e-09,3.958e-09,2.982e-09,5.731e-09,3.640e-09,5.425e-09,8.737e-09,6 .090e-09,5.649e-09,6.861e-09,8.266e-09,8.711e-09,9.676e-09,9.593e-09,4 .577e-09,8.366e-09,5.134e-09,4.705e-09,5.596e-09,3.821e-09,5.861e-09,3 .286e-09,7.779e-09,4.692e-09,3.818e-09,7.303e-09,2.741e-09,3.138e-09,4 .717e-09,9.959e-09,7.191e-09,7.362e-09,4.083e-09,7.968e-09,4.926e-09,8 .076e-09,3.903e-09,8.334e-09,7.768e-09,4.073e-09,8.858e-09,7.923e-09,6 .868e-09,5.789e-09,7.808e-09,7.333e-09,3.857e-09,7.864e-09,5.541e-09,2 .367e-09,3.444e-09,4.726e-09,3.586e-09,2.334e-09,4.429e-09,7.630e-09,4 .204e-09,2.494e-09,2.472e-09,4.171e-09,4.176e-09,7.038e-09,5.016e-09,3 .612e-09,4.797e-09,6.533e-09,7.688e-09,7.629e-09,4.913e-09,9.871e-09,4 .711e-09,5.741e-09,3.844e-09,3.272e-09,2.652e-09,3.695e-09,4.640e-09,4 .081e-09,9.528e-09,3.068e-09,2.836e-09,7.882e-09,5.776e-09,2.802e-09,3 .192e-09,3.082e-09,2.896e-09,2.619e-09,4.263e-09,9.657e-09,5.767e-09,4 .036e-09,3.524e-09\PG=C01 [X(C16H14)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 21 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 27 10:58:37 2018.